Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/53958/Gau-3943.inp" -scrdir="/scratch/webmo-13362/53958/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3944. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 7-Jan-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------ C6H5Br ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 Br 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.39616 B2 1.39616 B3 1.39617 B4 1.39375 B5 1.39617 B6 1.08477 B7 1.91427 B8 1.08477 B9 1.08662 B10 1.08623 B11 1.08662 A1 119.79076 A2 120.43145 A3 118.94381 A4 120.43145 A5 120.89625 A6 119.27064 A7 120.15994 A8 119.31932 A9 120.10462 A10 120.24924 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.396161 3 6 0 1.211652 0.000000 2.089821 4 6 0 2.423465 0.000000 1.396433 5 6 0 2.403179 0.000000 0.002828 6 6 0 1.203824 0.000000 -0.707168 7 1 0 1.212624 0.000000 -1.791901 8 35 0 4.059232 0.000000 -0.957331 9 1 0 3.369218 0.000000 1.927728 10 1 0 1.220347 0.000000 3.176408 11 1 0 -0.939710 0.000000 1.940993 12 1 0 -0.938670 0.000000 -0.547400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396161 0.000000 3 C 2.415668 1.396161 0.000000 4 C 2.797000 2.423465 1.396166 0.000000 5 C 2.403180 2.777885 2.403180 1.393752 0.000000 6 C 1.396166 2.423465 2.797000 2.431596 1.393752 7 H 2.163647 3.410894 3.881722 3.410515 2.153712 8 Br 4.170593 4.692152 4.170593 2.866346 1.914267 9 H 3.881722 3.410894 2.163647 1.084769 2.153712 10 H 3.402766 2.158362 1.086622 2.148443 3.386843 11 H 2.156503 1.086230 2.156503 3.406977 3.864115 12 H 1.086622 2.158362 3.402766 3.883611 3.386843 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 Br 2.866346 2.966427 0.000000 9 H 3.410515 4.299598 2.966427 0.000000 10 H 3.883611 4.968316 5.014686 2.485327 0.000000 11 H 3.406977 4.308948 5.778382 4.308948 2.488392 12 H 2.148443 2.485327 5.014686 4.968316 4.304428 11 12 11 H 0.000000 12 H 2.488392 0.000000 Stoichiometry C6H5Br Framework group C2V[C2(HCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.207834 -2.181145 2 6 0 0.000000 0.000000 -2.881432 3 6 0 0.000000 1.207834 -2.181145 4 6 0 0.000000 1.215798 -0.785002 5 6 0 0.000000 0.000000 -0.103547 6 6 0 0.000000 -1.215798 -0.785002 7 1 0 0.000000 -2.149799 -0.233308 8 35 0 0.000000 0.000000 1.810720 9 1 0 0.000000 2.149799 -0.233308 10 1 0 0.000000 2.152214 -2.718634 11 1 0 0.000000 0.000000 -3.967662 12 1 0 0.000000 -2.152214 -2.718634 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6694461 0.9831610 0.8378638 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 60 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 60 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 130 basis functions, 271 primitive gaussians, 130 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 429.6614060025 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 5.92D-04 NBF= 60 12 20 38 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 60 12 20 38 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=46082328. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2803.35368032 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.90854 -61.87041 -56.39168 -56.38761 -56.38754 Alpha occ. eigenvalues -- -10.24782 -10.20468 -10.20468 -10.20335 -10.20330 Alpha occ. eigenvalues -- -10.20036 -8.58190 -6.53582 -6.52314 -6.52289 Alpha occ. eigenvalues -- -2.65154 -2.64793 -2.64774 -2.63762 -2.63762 Alpha occ. eigenvalues -- -0.87302 -0.79960 -0.75842 -0.72275 -0.61864 Alpha occ. eigenvalues -- -0.59905 -0.52400 -0.46507 -0.46326 -0.43461 Alpha occ. eigenvalues -- -0.41910 -0.38626 -0.36069 -0.35339 -0.31118 Alpha occ. eigenvalues -- -0.28500 -0.26263 -0.24190 Alpha virt. eigenvalues -- -0.01258 -0.01258 0.00738 0.10151 0.13531 Alpha virt. eigenvalues -- 0.14569 0.15510 0.17391 0.17778 0.23998 Alpha virt. eigenvalues -- 0.27836 0.29398 0.29698 0.32259 0.41430 Alpha virt. eigenvalues -- 0.44696 0.46229 0.46509 0.46678 0.48021 Alpha virt. eigenvalues -- 0.49067 0.53151 0.53226 0.55369 0.56390 Alpha virt. eigenvalues -- 0.58151 0.59202 0.59726 0.60152 0.61073 Alpha virt. eigenvalues -- 0.62919 0.66327 0.70165 0.73313 0.77878 Alpha virt. eigenvalues -- 0.78623 0.82296 0.83176 0.83397 0.87910 Alpha virt. eigenvalues -- 0.88785 0.91855 0.94595 0.98108 0.98867 Alpha virt. eigenvalues -- 1.08339 1.11102 1.14520 1.20883 1.24208 Alpha virt. eigenvalues -- 1.24418 1.40196 1.40943 1.42703 1.46309 Alpha virt. eigenvalues -- 1.47822 1.49802 1.55883 1.57810 1.75971 Alpha virt. eigenvalues -- 1.79185 1.84555 1.87478 1.95144 1.95713 Alpha virt. eigenvalues -- 2.05464 2.06226 2.13258 2.13564 2.13623 Alpha virt. eigenvalues -- 2.14838 2.28978 2.29124 2.30649 2.50838 Alpha virt. eigenvalues -- 2.56442 2.63902 2.64819 2.70355 2.71849 Alpha virt. eigenvalues -- 2.72699 2.75688 3.00715 3.37087 4.06344 Alpha virt. eigenvalues -- 4.09452 4.10210 4.31027 4.31441 4.64678 Alpha virt. eigenvalues -- 8.60811 72.79321 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (B1)--O Eigenvalues -- -482.90854 -61.87041 -56.39168 -56.38761 -56.38754 1 1 C 1S 0.00000 0.00000 -0.00016 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0.00000 0.00000 125 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 7PZ 2.29728 102 8PX 0.00000 2.47933 103 8PY 0.00000 0.00000 2.48258 104 8PZ -0.30228 0.00000 0.00000 2.40187 105 9PX 0.00000 -0.13188 0.00000 0.00000 0.74394 106 9PY 0.00000 0.00000 -0.13416 0.00000 0.00000 107 9PZ 0.00067 0.00000 0.00000 -0.07997 0.00000 108 10PX 0.00000 -0.04147 0.00000 0.00000 0.42234 109 10PY 0.00000 0.00000 -0.04182 0.00000 0.00000 110 10PZ 0.00044 0.00000 0.00000 -0.02039 0.00000 111 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 112 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 113 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 115 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 11YZ 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0.00000 0.00000 113 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 115 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 9 H 1S -0.00001 -0.00002 0.00000 -0.00049 -0.00075 124 2S 0.00054 -0.00127 0.00000 0.00317 -0.00469 125 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 -0.00003 -0.00011 127 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00001 129 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 -0.00003 -0.00011 111 112 113 114 115 111 11XX 2.68600 112 11YY -0.09613 2.68577 113 11ZZ -0.09620 -0.09624 2.68492 114 11XY 0.00000 0.00000 0.00000 1.98291 115 11XZ 0.00000 0.00000 0.00000 0.00000 1.98269 116 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 12XX 0.04706 0.01154 0.01066 0.00000 0.00000 118 12YY 0.01154 0.04660 0.01058 0.00000 0.00000 119 12ZZ 0.01188 0.01177 0.04612 0.00000 0.00000 120 12XY 0.00000 0.00000 0.00000 0.00811 0.00000 121 12XZ 0.00000 0.00000 0.00000 0.00000 0.00828 122 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00002 0.00002 0.00001 0.00000 0.00000 125 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 11YZ 1.98213 117 12XX 0.00000 0.05584 118 12YY 0.00000 0.01797 0.05487 119 12ZZ 0.00000 0.01837 0.01807 0.07503 120 12XY 0.00000 0.00000 0.00000 0.00000 0.00096 121 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 12YZ 0.00864 0.00000 0.00000 0.00000 0.00000 123 9 H 1S 0.00000 0.00000 -0.00001 -0.00004 0.00000 124 2S 0.00000 -0.00005 0.00006 -0.00053 0.00000 125 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 12XZ 0.00444 122 12YZ 0.00000 0.00304 123 9 H 1S 0.00000 -0.00001 0.21586 124 2S 0.00000 -0.00018 0.10561 0.14119 125 10 H 1S 0.00000 0.00000 -0.00001 -0.00082 0.21682 126 2S 0.00000 0.00000 -0.00085 -0.00397 0.10964 127 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 128 2S 0.00000 0.00000 0.00000 -0.00015 -0.00080 129 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00001 0.00000 126 127 128 129 130 126 2S 0.14679 127 11 H 1S -0.00081 0.21690 128 2S -0.00375 0.11056 0.14902 129 12 H 1S 0.00000 -0.00001 -0.00080 0.21682 130 2S -0.00018 -0.00081 -0.00375 0.10964 0.14679 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71194 3 2PX 0.56158 4 2PY 0.75750 5 2PZ 0.75444 6 3S 0.51752 7 3PX 0.42294 8 3PY 0.21668 9 3PZ 0.18517 10 4XX -0.02456 11 4YY 0.01000 12 4ZZ 0.00260 13 4XY 0.00304 14 4XZ 0.00529 15 4YZ 0.01334 16 2 C 1S 1.99188 17 2S 0.71090 18 2PX 0.56549 19 2PY 0.75945 20 2PZ 0.75255 21 3S 0.51085 22 3PX 0.42601 23 3PY 0.17121 24 3PZ 0.22676 25 4XX -0.02436 26 4YY 0.00034 27 4ZZ 0.01481 28 4XY 0.00597 29 4XZ 0.00202 30 4YZ 0.01072 31 3 C 1S 1.99189 32 2S 0.71194 33 2PX 0.56158 34 2PY 0.75750 35 2PZ 0.75444 36 3S 0.51752 37 3PX 0.42294 38 3PY 0.21668 39 3PZ 0.18517 40 4XX -0.02456 41 4YY 0.01000 42 4ZZ 0.00260 43 4XY 0.00304 44 4XZ 0.00529 45 4YZ 0.01334 46 4 C 1S 1.99189 47 2S 0.71165 48 2PX 0.57408 49 2PY 0.74833 50 2PZ 0.76004 51 3S 0.51609 52 3PX 0.42545 53 3PY 0.21804 54 3PZ 0.19042 55 4XX -0.02460 56 4YY 0.00952 57 4ZZ 0.00280 58 4XY 0.00331 59 4XZ 0.00513 60 4YZ 0.01404 61 5 C 1S 1.99193 62 2S 0.72265 63 2PX 0.61428 64 2PY 0.79798 65 2PZ 0.59464 66 3S 0.50018 67 3PX 0.40951 68 3PY 0.12077 69 3PZ 0.15341 70 4XX -0.02350 71 4YY 0.00418 72 4ZZ 0.00559 73 4XY 0.00693 74 4XZ 0.00570 75 4YZ 0.01380 76 6 C 1S 1.99189 77 2S 0.71165 78 2PX 0.57408 79 2PY 0.74833 80 2PZ 0.76004 81 3S 0.51609 82 3PX 0.42545 83 3PY 0.21804 84 3PZ 0.19042 85 4XX -0.02460 86 4YY 0.00952 87 4ZZ 0.00280 88 4XY 0.00331 89 4XZ 0.00513 90 4YZ 0.01404 91 7 H 1S 0.53001 92 2S 0.31567 93 8 Br 1S 2.00259 94 2S 2.18296 95 3S 0.74293 96 4S 1.67261 97 5S 1.18614 98 6S 0.82852 99 7PX 1.99744 100 7PY 1.99738 101 7PZ 1.99635 102 8PX 1.99413 103 8PY 1.99420 104 8PZ 1.99105 105 9PX 1.03745 106 9PY 1.05385 107 9PZ 0.75166 108 10PX 0.91845 109 10PY 0.92574 110 10PZ 0.45737 111 11XX 1.05496 112 11YY 1.05461 113 11ZZ 1.05416 114 11XY 1.99102 115 11XZ 1.99070 116 11YZ 1.99050 117 12XX 0.04833 118 12YY 0.04953 119 12ZZ 0.11764 120 12XY 0.00925 121 12XZ 0.02401 122 12YZ 0.01872 123 9 H 1S 0.53001 124 2S 0.31567 125 10 H 1S 0.53218 126 2S 0.32683 127 11 H 1S 0.53258 128 2S 0.32999 129 12 H 1S 0.53218 130 2S 0.32683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867038 0.547069 -0.025637 -0.041994 -0.021572 0.518192 2 C 0.547069 4.848963 0.547069 -0.034741 -0.037104 -0.034741 3 C -0.025637 0.547069 4.867038 0.518192 -0.021572 -0.041994 4 C -0.041994 -0.034741 0.518192 4.947561 0.530701 -0.044514 5 C -0.021572 -0.037104 -0.021572 0.530701 4.756218 0.530701 6 C 0.518192 -0.034741 -0.041994 -0.044514 0.530701 4.947561 7 H -0.041292 0.004558 0.000246 0.005344 -0.042576 0.359806 8 Br 0.005304 0.000282 0.005304 -0.059102 0.256934 -0.059102 9 H 0.000246 0.004558 -0.041292 0.359806 -0.042576 0.005344 10 H 0.004490 -0.041114 0.359636 -0.040389 0.004143 0.000691 11 H -0.042116 0.360910 -0.042116 0.004642 0.000616 0.004642 12 H 0.359636 -0.041114 0.004490 0.000691 0.004143 -0.040389 7 8 9 10 11 12 1 C -0.041292 0.005304 0.000246 0.004490 -0.042116 0.359636 2 C 0.004558 0.000282 0.004558 -0.041114 0.360910 -0.041114 3 C 0.000246 0.005304 -0.041292 0.359636 -0.042116 0.004490 4 C 0.005344 -0.059102 0.359806 -0.040389 0.004642 0.000691 5 C -0.042576 0.256934 -0.042576 0.004143 0.000616 0.004143 6 C 0.359806 -0.059102 0.005344 0.000691 0.004642 -0.040389 7 H 0.568263 -0.002713 -0.000152 0.000015 -0.000157 -0.005652 8 Br -0.002713 34.990361 -0.002713 -0.000149 0.000007 -0.000149 9 H -0.000152 -0.002713 0.568263 -0.005652 -0.000157 0.000015 10 H 0.000015 -0.000149 -0.005652 0.582894 -0.005369 -0.000187 11 H -0.000157 0.000007 -0.000157 -0.005369 0.587037 -0.005369 12 H -0.005652 -0.000149 0.000015 -0.000187 -0.005369 0.582894 Mulliken charges: 1 1 C -0.129364 2 C -0.124594 3 C -0.129364 4 C -0.146195 5 C 0.081945 6 C -0.146195 7 H 0.154311 8 Br -0.134263 9 H 0.154311 10 H 0.140990 11 H 0.137429 12 H 0.140990 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011626 2 C 0.012835 3 C 0.011626 4 C 0.008116 5 C 0.081945 6 C 0.008116 8 Br -0.134263 Electronic spatial extent (au): = 1232.2131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8215 Tot= 1.8215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.9337 YY= -47.5349 ZZ= -48.0800 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4175 YY= 2.9813 ZZ= 2.4362 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 42.9073 XYY= 0.0000 XXY= 0.0000 XXZ= 24.0050 XZZ= 0.0000 YZZ= 0.0000 YYZ= 11.8504 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.6233 YYYY= -280.7913 ZZZZ= -1009.4641 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.5310 XXZZ= -211.1686 YYZZ= -221.5936 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.296614060025D+02 E-N=-7.529053331238D+03 KE= 2.785360406405D+03 Symmetry A1 KE= 1.989731164194D+03 Symmetry A2 KE= 4.505680019102D+01 Symmetry B1 KE= 3.384432590673D+02 Symmetry B2 KE= 4.121291829526D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -482.908542 583.629677 2 (A1)--O -61.870407 119.608593 3 (A1)--O -56.391685 117.111556 4 (B2)--O -56.387612 117.141613 5 (B1)--O -56.387536 117.149112 6 (A1)--O -10.247819 15.883423 7 (B2)--O -10.204684 15.877640 8 (A1)--O -10.204678 15.878290 9 (A1)--O -10.203351 15.881520 10 (B2)--O -10.203300 15.882023 11 (A1)--O -10.200356 15.882470 12 (A1)--O -8.581902 27.623463 13 (A1)--O -6.535819 26.122655 14 (B1)--O -6.523143 26.150434 15 (B2)--O -6.522887 26.147129 16 (A1)--O -2.651545 21.382830 17 (B1)--O -2.647931 21.396785 18 (B2)--O -2.647745 21.393985 19 (A2)--O -2.637625 21.404812 20 (A1)--O -2.637625 21.404265 21 (A1)--O -0.873018 1.625581 22 (A1)--O -0.799599 2.555923 23 (B2)--O -0.758420 1.607051 24 (A1)--O -0.722749 2.534608 25 (B2)--O -0.618635 1.470746 26 (A1)--O -0.599052 1.664668 27 (A1)--O -0.523998 1.139255 28 (A1)--O -0.465070 1.421528 29 (B2)--O -0.463262 1.452841 30 (B2)--O -0.434612 1.215412 31 (A1)--O -0.419099 1.695570 32 (B1)--O -0.386256 1.028305 33 (B2)--O -0.360692 1.399389 34 (A1)--O -0.353394 1.819707 35 (B1)--O -0.311178 1.779580 36 (B2)--O -0.285004 2.476763 37 (A2)--O -0.262632 1.123588 38 (B1)--O -0.241900 1.717413 39 (B1)--V -0.012581 1.448897 40 (A2)--V -0.012576 1.358790 41 (A1)--V 0.007380 2.280239 42 (A1)--V 0.101511 1.104601 43 (B2)--V 0.135315 0.972714 44 (B1)--V 0.145694 1.673063 45 (A1)--V 0.155103 1.179545 46 (A1)--V 0.173909 1.192757 47 (B2)--V 0.177784 1.283451 48 (A1)--V 0.239977 1.459745 49 (B2)--V 0.278363 1.591852 50 (A1)--V 0.293979 1.544635 51 (B2)--V 0.296982 1.523864 52 (A1)--V 0.322592 1.724196 53 (B2)--V 0.414304 1.719018 54 (A1)--V 0.446963 2.981786 55 (B2)--V 0.462286 2.406202 56 (B1)--V 0.465090 2.241886 57 (A2)--V 0.466777 2.077221 58 (A1)--V 0.480209 2.153833 59 (B1)--V 0.490668 2.831576 60 (A1)--V 0.531506 1.950537 61 (B1)--V 0.532259 2.328063 62 (A1)--V 0.553688 2.745247 63 (B2)--V 0.563896 2.498539 64 (A1)--V 0.581513 1.983589 65 (A2)--V 0.592018 2.041628 66 (B2)--V 0.597261 2.881601 67 (A1)--V 0.601520 2.114151 68 (B2)--V 0.610734 2.005057 69 (B1)--V 0.629194 2.272010 70 (A2)--V 0.663266 2.201566 71 (B1)--V 0.701652 2.286854 72 (A1)--V 0.733130 2.486296 73 (B1)--V 0.778781 2.187807 74 (A1)--V 0.786230 2.534875 75 (B2)--V 0.822956 2.507814 76 (A1)--V 0.831759 2.869402 77 (B2)--V 0.833968 2.554085 78 (B2)--V 0.879095 2.611649 79 (A1)--V 0.887851 2.607255 80 (A1)--V 0.918554 2.561282 81 (B2)--V 0.945952 2.766370 82 (A1)--V 0.981076 2.791202 83 (B2)--V 0.988667 2.530049 84 (A1)--V 1.083391 2.161034 85 (B2)--V 1.111018 2.284823 86 (A1)--V 1.145200 2.414146 87 (A1)--V 1.208834 2.537354 88 (A2)--V 1.242079 2.399300 89 (B2)--V 1.244182 2.541749 90 (B1)--V 1.401960 2.564898 91 (A1)--V 1.409432 3.105756 92 (B2)--V 1.427035 2.511026 93 (A2)--V 1.463092 2.665406 94 (B1)--V 1.478220 2.668300 95 (A2)--V 1.498024 2.689516 96 (B1)--V 1.558834 2.777028 97 (A1)--V 1.578097 6.042398 98 (A1)--V 1.759708 2.991890 99 (B2)--V 1.791848 3.210232 100 (A1)--V 1.845546 3.366065 101 (A1)--V 1.874778 3.225990 102 (A1)--V 1.951439 3.416136 103 (B2)--V 1.957125 3.500490 104 (B2)--V 2.054639 3.652319 105 (A1)--V 2.062257 3.656525 106 (B1)--V 2.132583 3.344041 107 (A1)--V 2.135644 3.554806 108 (A2)--V 2.136230 3.339654 109 (B2)--V 2.148383 3.546159 110 (B1)--V 2.289778 3.551931 111 (A2)--V 2.291243 3.565008 112 (B1)--V 2.306490 3.539444 113 (A1)--V 2.508380 3.984060 114 (B2)--V 2.564416 4.033377 115 (A2)--V 2.639022 3.928789 116 (A1)--V 2.648192 4.504123 117 (B2)--V 2.703546 4.502314 118 (B2)--V 2.718487 4.547453 119 (A1)--V 2.726992 4.517019 120 (A1)--V 2.756880 4.217692 121 (B2)--V 3.007149 4.945864 122 (A1)--V 3.370868 5.236154 123 (A1)--V 4.063439 10.196721 124 (A1)--V 4.094518 10.196388 125 (B2)--V 4.102097 10.195183 126 (A1)--V 4.310271 10.132757 127 (B2)--V 4.314410 10.143015 128 (A1)--V 4.646780 10.382896 129 (A1)--V 8.608113 33.262459 130 (A1)--V 72.793213 335.892039 Total kinetic energy from orbitals= 2.785360406405D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/53958/Gau-3944.EIn" output file "/scratch/webmo-13362/53958/Gau-3944.EOu" message file "/scratch/webmo-13362/53958/Gau-3944.EMs" fchk file "/scratch/webmo-13362/53958/Gau-3944.EFC" mat. el file "/scratch/webmo-13362/53958/Gau-3944.EUF" Writing Wrt12E file "/scratch/webmo-13362/53958/Gau-3944.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 8515 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C6H5Br NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.20334 2 C 1 s Val( 2s) 0.96550 -0.10184 3 C 1 s Ryd( 3s) 0.00041 1.26394 4 C 1 s Ryd( 4s) 0.00006 4.00406 5 C 1 px Val( 2p) 0.99060 -0.11070 6 C 1 px Ryd( 3p) 0.00060 0.61389 7 C 1 py Val( 2p) 1.16885 -0.04457 8 C 1 py Ryd( 3p) 0.00478 1.00758 9 C 1 pz Val( 2p) 1.08668 -0.01641 10 C 1 pz Ryd( 3p) 0.00410 0.78784 11 C 1 dxy Ryd( 3d) 0.00040 1.82449 12 C 1 dxz Ryd( 3d) 0.00053 1.90683 13 C 1 dyz Ryd( 3d) 0.00097 2.35420 14 C 1 dx2y2 Ryd( 3d) 0.00088 2.21994 15 C 1 dz2 Ryd( 3d) 0.00072 2.38815 16 C 2 s Cor( 1s) 2.00000 -10.20039 17 C 2 s Val( 2s) 0.96664 -0.10129 18 C 2 s Ryd( 3s) 0.00043 1.21681 19 C 2 s Ryd( 4s) 0.00006 4.04700 20 C 2 px Val( 2p) 0.99932 -0.10953 21 C 2 px Ryd( 3p) 0.00078 0.61570 22 C 2 py Val( 2p) 1.05970 -0.00448 23 C 2 py Ryd( 3p) 0.00363 0.68683 24 C 2 pz Val( 2p) 1.20126 -0.05434 25 C 2 pz Ryd( 3p) 0.00509 1.10278 26 C 2 dxy Ryd( 3d) 0.00052 1.93535 27 C 2 dxz Ryd( 3d) 0.00036 1.78908 28 C 2 dyz Ryd( 3d) 0.00079 2.37099 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.35157 30 C 2 dz2 Ryd( 3d) 0.00115 2.22574 31 C 3 s Cor( 1s) 2.00000 -10.20334 32 C 3 s Val( 2s) 0.96550 -0.10184 33 C 3 s Ryd( 3s) 0.00041 1.26394 34 C 3 s Ryd( 4s) 0.00006 4.00406 35 C 3 px Val( 2p) 0.99060 -0.11070 36 C 3 px Ryd( 3p) 0.00060 0.61389 37 C 3 py Val( 2p) 1.16885 -0.04457 38 C 3 py Ryd( 3p) 0.00478 1.00758 39 C 3 pz Val( 2p) 1.08668 -0.01641 40 C 3 pz Ryd( 3p) 0.00410 0.78784 41 C 3 dxy Ryd( 3d) 0.00040 1.82449 42 C 3 dxz Ryd( 3d) 0.00053 1.90683 43 C 3 dyz Ryd( 3d) 0.00097 2.35420 44 C 3 dx2y2 Ryd( 3d) 0.00088 2.21994 45 C 3 dz2 Ryd( 3d) 0.00072 2.38815 46 C 4 s Cor( 1s) 2.00000 -10.20461 47 C 4 s Val( 2s) 0.96209 -0.09923 48 C 4 s Ryd( 3s) 0.00084 1.09408 49 C 4 s Ryd( 4s) 0.00008 4.16845 50 C 4 px Val( 2p) 0.99830 -0.11265 51 C 4 px Ryd( 3p) 0.00079 0.61362 52 C 4 py Val( 2p) 1.17263 -0.05487 53 C 4 py Ryd( 3p) 0.00468 0.97301 54 C 4 pz Val( 2p) 1.10312 -0.02571 55 C 4 pz Ryd( 3p) 0.00533 0.79468 56 C 4 dxy Ryd( 3d) 0.00040 1.82406 57 C 4 dxz Ryd( 3d) 0.00048 1.88433 58 C 4 dyz Ryd( 3d) 0.00104 2.32846 59 C 4 dx2y2 Ryd( 3d) 0.00092 2.22081 60 C 4 dz2 Ryd( 3d) 0.00073 2.37185 61 C 5 s Cor( 1s) 2.00000 -10.24779 62 C 5 s Val( 2s) 0.95498 -0.15198 63 C 5 s Ryd( 3s) 0.00071 1.13279 64 C 5 s Ryd( 4s) 0.00006 4.13953 65 C 5 px Val( 2p) 1.06974 -0.14027 66 C 5 px Ryd( 3p) 0.00105 0.64219 67 C 5 py Val( 2p) 1.10018 -0.03667 68 C 5 py Ryd( 3p) 0.00672 0.78509 69 C 5 pz Val( 2p) 0.96423 -0.11931 70 C 5 pz Ryd( 3p) 0.00624 1.02335 71 C 5 dxy Ryd( 3d) 0.00067 1.92875 72 C 5 dxz Ryd( 3d) 0.00086 1.79658 73 C 5 dyz Ryd( 3d) 0.00105 2.40247 74 C 5 dx2y2 Ryd( 3d) 0.00075 2.34638 75 C 5 dz2 Ryd( 3d) 0.00166 2.06902 76 C 6 s Cor( 1s) 2.00000 -10.20461 77 C 6 s Val( 2s) 0.96209 -0.09923 78 C 6 s Ryd( 3s) 0.00084 1.09408 79 C 6 s Ryd( 4s) 0.00008 4.16845 80 C 6 px Val( 2p) 0.99830 -0.11265 81 C 6 px Ryd( 3p) 0.00079 0.61362 82 C 6 py Val( 2p) 1.17263 -0.05487 83 C 6 py Ryd( 3p) 0.00468 0.97301 84 C 6 pz Val( 2p) 1.10312 -0.02571 85 C 6 pz Ryd( 3p) 0.00533 0.79468 86 C 6 dxy Ryd( 3d) 0.00040 1.82406 87 C 6 dxz Ryd( 3d) 0.00048 1.88433 88 C 6 dyz Ryd( 3d) 0.00104 2.32846 89 C 6 dx2y2 Ryd( 3d) 0.00092 2.22081 90 C 6 dz2 Ryd( 3d) 0.00073 2.37185 91 H 7 s Val( 1s) 0.74165 0.10286 92 H 7 s Ryd( 2s) 0.00104 0.58041 93 Br 8 s Cor( 2s) 2.00000 -50.77125 94 Br 8 s Cor( 1s) 2.00000 -475.02556 95 Br 8 s Cor( 3s) 1.99994 -27.53485 96 Br 8 s Val( 4s) 1.86697 -0.70166 97 Br 8 s Ryd( 5s) 0.00252 0.50350 98 Br 8 s Ryd( 6s) 0.00002 1.58435 99 Br 8 s Ryd( 7s) 0.00000 42.67340 100 Br 8 s Ryd( 8s) 0.00000 38.60816 101 Br 8 px Cor( 2p) 2.00000 -22.44865 102 Br 8 px Cor( 3p) 2.00000 -40.46193 103 Br 8 px Val( 4p) 1.93887 -0.28095 104 Br 8 px Ryd( 5p) 0.00084 0.53028 105 Br 8 py Cor( 2p) 2.00000 -22.44840 106 Br 8 py Cor( 3p) 1.99999 -40.46180 107 Br 8 py Val( 4p) 1.97569 -0.28219 108 Br 8 py Ryd( 5p) 0.00079 0.55792 109 Br 8 pz Cor( 2p) 2.00000 -22.45992 110 Br 8 pz Cor( 3p) 1.99996 -40.46666 111 Br 8 pz Val( 4p) 1.15009 -0.22602 112 Br 8 pz Ryd( 5p) 0.00305 0.53827 113 Br 8 dxy Cor( 3d) 2.00000 -2.63762 114 Br 8 dxy Ryd( 4d) 0.00008 0.48191 115 Br 8 dxz Cor( 3d) 2.00000 -2.64795 116 Br 8 dxz Ryd( 4d) 0.00272 0.59890 117 Br 8 dyz Cor( 3d) 2.00000 -2.64776 118 Br 8 dyz Ryd( 4d) 0.00107 0.83636 119 Br 8 dx2y2 Cor( 3d) 2.00000 -2.63762 120 Br 8 dx2y2 Ryd( 4d) 0.00005 0.52255 121 Br 8 dz2 Cor( 3d) 1.99998 -2.65152 122 Br 8 dz2 Ryd( 4d) 0.00582 0.95077 123 H 9 s Val( 1s) 0.74165 0.10286 124 H 9 s Ryd( 2s) 0.00104 0.58041 125 H 10 s Val( 1s) 0.75308 0.09878 126 H 10 s Ryd( 2s) 0.00077 0.57495 127 H 11 s Val( 1s) 0.75548 0.09877 128 H 11 s Ryd( 2s) 0.00075 0.57591 129 H 12 s Val( 1s) 0.75308 0.09878 130 H 12 s Ryd( 2s) 0.00077 0.57495 Population inversion found on atom Br 8 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.22505 2.00000 4.21163 0.01343 6.22505 C 2 -0.24038 2.00000 4.22693 0.01346 6.24038 C 3 -0.22505 2.00000 4.21163 0.01343 6.22505 C 4 -0.25142 2.00000 4.23614 0.01528 6.25142 C 5 -0.10890 2.00000 4.08913 0.01977 6.10890 C 6 -0.25142 2.00000 4.23614 0.01528 6.25142 H 7 0.25731 0.00000 0.74165 0.00104 0.74269 Br 8 0.05155 27.99986 6.93162 0.01697 34.94845 H 9 0.25731 0.00000 0.74165 0.00104 0.74269 H 10 0.24615 0.00000 0.75308 0.00077 0.75385 H 11 0.24377 0.00000 0.75548 0.00075 0.75623 H 12 0.24615 0.00000 0.75308 0.00077 0.75385 ==================================================================== * Total * 0.00000 39.99985 35.88816 0.11199 76.00000 Natural Population --------------------------------------------------------- Core 39.99985 ( 99.9996% of 40) Valence 35.88816 ( 99.6893% of 36) Natural Minimal Basis 75.88801 ( 99.8526% of 76) Natural Rydberg Basis 0.11199 ( 0.1474% of 76) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 2 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.27)3p( 0.01) C 5 [core]2s( 0.95)2p( 3.13)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.27)3p( 0.01) H 7 1s( 0.74) Br 8 [core]4s( 1.87)4p( 5.06)4d( 0.01) H 9 1s( 0.74) H 10 1s( 0.75) H 11 1s( 0.76) H 12 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 72.74879 3.25121 20 12 0 6 3 3 2 2 1.68 73.36116 2.63884 20 13 0 5 2 3 3 2 1.66 74.02648 1.97352 20 14 0 4 1 3 4 2 1.65 74.68615 1.31385 20 15 0 3 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 39.99985 (100.000% of 40) Valence Lewis 34.68630 ( 96.351% of 36) ================== ============================= Total Lewis 74.68615 ( 98.271% of 76) ----------------------------------------------------- Valence non-Lewis 1.24688 ( 1.641% of 76) Rydberg non-Lewis 0.06697 ( 0.088% of 76) ================== ============================= Total non-Lewis 1.31385 ( 1.729% of 76) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Br 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 2)Br 8 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99994) CR ( 3)Br 8 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 5)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12. (2.00000) CR ( 6)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13. (1.99999) CR ( 7)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 8)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15. (1.99996) CR ( 9)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16. (2.00000) CR (10)Br 8 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR (11)Br 8 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR (12)Br 8 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR (13)Br 8 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 1.0000 0.0000 0.0000 0.0000 20. (1.99998) CR (14)Br 8 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 1.0000 0.0000 21. (1.99499) LP ( 1)Br 8 s( 86.77%)p 0.15( 13.22%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9315 0.0095 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 -0.3636 -0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0062 22. (1.97643) LP ( 2)Br 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0000 0.0000 23. (1.93985) LP ( 3)Br 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.98139) BD ( 1) C 1- C 2 ( 50.09%) 0.7077* C 1 s( 35.64%)p 1.80( 64.30%)d 0.00( 0.06%) 0.0000 0.5969 -0.0088 0.0006 0.0000 0.0000 0.6811 -0.0029 -0.4214 -0.0384 0.0000 0.0000 -0.0159 -0.0192 -0.0016 ( 49.91%) 0.7065* C 2 s( 35.34%)p 1.83( 64.60%)d 0.00( 0.07%) 0.0000 0.5944 -0.0079 0.0011 0.0000 0.0000 -0.7063 -0.0294 0.3819 -0.0212 0.0000 0.0000 -0.0180 -0.0180 0.0012 25. (1.97253) BD ( 1) C 1- C 6 ( 49.54%) 0.7038* C 1 s( 35.28%)p 1.83( 64.66%)d 0.00( 0.06%) 0.0000 0.5939 -0.0066 0.0013 0.0000 0.0000 -0.0233 -0.0336 0.8029 0.0132 0.0000 0.0000 0.0016 -0.0043 0.0247 ( 50.46%) 0.7104* C 6 s( 35.66%)p 1.80( 64.28%)d 0.00( 0.07%) 0.0000 0.5971 -0.0069 -0.0018 0.0000 0.0000 -0.0181 -0.0366 -0.8006 -0.0133 0.0000 0.0000 -0.0029 -0.0051 0.0249 26. (1.66419) BD ( 2) C 1- C 6 ( 49.71%) 0.7051* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0144 0.0000 0.0000 0.0000 0.0000 0.0107 0.0182 0.0000 0.0000 0.0000 ( 50.29%) 0.7091* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0149 0.0000 0.0000 0.0000 0.0000 0.0126 -0.0178 0.0000 0.0000 0.0000 27. (1.98213) BD ( 1) C 1- H 12 ( 62.38%) 0.7898* C 1 s( 28.99%)p 2.45( 70.93%)d 0.00( 0.08%) 0.0000 0.5383 0.0127 -0.0016 0.0000 0.0000 -0.7305 0.0110 -0.4189 0.0059 0.0000 0.0000 0.0191 -0.0197 -0.0019 ( 37.62%) 0.6133* H 12 s(100.00%) 1.0000 0.0012 28. (1.98139) BD ( 1) C 2- C 3 ( 49.91%) 0.7065* C 2 s( 35.34%)p 1.83( 64.60%)d 0.00( 0.07%) 0.0000 0.5944 -0.0079 0.0011 0.0000 0.0000 0.7063 0.0294 0.3819 -0.0212 0.0000 0.0000 0.0180 -0.0180 0.0012 ( 50.09%) 0.7077* C 3 s( 35.64%)p 1.80( 64.30%)d 0.00( 0.06%) 0.0000 0.5969 -0.0088 0.0006 0.0000 0.0000 -0.6811 0.0029 -0.4214 -0.0384 0.0000 0.0000 0.0159 -0.0192 -0.0016 29. (1.65964) BD ( 2) C 2- C 3 ( 50.33%) 0.7094* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0153 0.0000 0.0000 0.0000 0.0000 0.0095 0.0187 0.0000 0.0000 0.0000 ( 49.67%) 0.7048* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0142 0.0000 0.0000 0.0000 0.0000 -0.0209 0.0004 0.0000 0.0000 0.0000 30. (1.98340) BD ( 1) C 2- H 11 ( 62.29%) 0.7892* C 2 s( 29.23%)p 2.42( 70.69%)d 0.00( 0.08%) 0.0000 0.5405 0.0130 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.8407 0.0108 0.0000 0.0000 0.0000 -0.0028 0.0273 ( 37.71%) 0.6141* H 11 s(100.00%) 1.0000 0.0011 31. (1.97253) BD ( 1) C 3- C 4 ( 49.54%) 0.7038* C 3 s( 35.28%)p 1.83( 64.66%)d 0.00( 0.06%) 0.0000 0.5939 -0.0066 0.0013 0.0000 0.0000 0.0233 0.0336 0.8029 0.0132 0.0000 0.0000 -0.0016 -0.0043 0.0247 ( 50.46%) 0.7104* C 4 s( 35.66%)p 1.80( 64.28%)d 0.00( 0.07%) 0.0000 0.5971 -0.0069 -0.0018 0.0000 0.0000 0.0181 0.0366 -0.8006 -0.0133 0.0000 0.0000 0.0029 -0.0051 0.0249 32. (1.98213) BD ( 1) C 3- H 10 ( 62.38%) 0.7898* C 3 s( 28.99%)p 2.45( 70.93%)d 0.00( 0.08%) 0.0000 0.5383 0.0127 -0.0016 0.0000 0.0000 0.7305 -0.0110 -0.4189 0.0059 0.0000 0.0000 -0.0191 -0.0197 -0.0019 ( 37.62%) 0.6133* H 10 s(100.00%) 1.0000 0.0012 33. (1.98197) BD ( 1) C 4- C 5 ( 49.19%) 0.7013* C 4 s( 34.90%)p 1.86( 65.03%)d 0.00( 0.07%) 0.0000 0.5906 -0.0145 -0.0010 0.0000 0.0000 -0.6845 0.0036 0.4247 0.0375 0.0000 0.0000 -0.0172 -0.0205 -0.0015 ( 50.81%) 0.7128* C 5 s( 39.31%)p 1.54( 60.63%)d 0.00( 0.06%) 0.0000 0.6269 -0.0078 0.0010 0.0000 0.0000 0.7065 0.0255 -0.3262 0.0111 0.0000 0.0000 -0.0156 -0.0192 -0.0009 34. (1.68217) BD ( 2) C 4- C 5 ( 47.26%) 0.6875* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.0007 0.0000 0.0000 0.0000 ( 52.74%) 0.7262* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0030 0.0000 0.0000 0.0000 0.0000 0.0104 -0.0116 0.0000 0.0000 0.0000 35. (1.98164) BD ( 1) C 4- H 9 ( 62.98%) 0.7936* C 4 s( 29.37%)p 2.40( 70.56%)d 0.00( 0.07%) 0.0000 0.5417 0.0158 0.0026 0.0000 0.0000 0.7271 -0.0093 0.4202 -0.0124 0.0000 0.0000 0.0194 -0.0189 -0.0003 ( 37.02%) 0.6085* H 9 s(100.00%) 1.0000 0.0016 36. (1.98197) BD ( 1) C 5- C 6 ( 50.81%) 0.7128* C 5 s( 39.31%)p 1.54( 60.63%)d 0.00( 0.06%) 0.0000 0.6269 -0.0078 0.0010 0.0000 0.0000 -0.7065 -0.0255 -0.3262 0.0111 0.0000 0.0000 0.0156 -0.0192 -0.0009 ( 49.19%) 0.7013* C 6 s( 34.90%)p 1.86( 65.03%)d 0.00( 0.07%) 0.0000 0.5906 -0.0145 -0.0010 0.0000 0.0000 0.6845 -0.0036 0.4247 0.0375 0.0000 0.0000 0.0172 -0.0205 -0.0015 37. (1.98631) BD ( 1) C 5-Br 8 ( 48.79%) 0.6985* C 5 s( 21.34%)p 3.68( 78.52%)d 0.01( 0.13%) 0.0000 0.4616 0.0192 -0.0026 0.0000 0.0000 0.0000 0.0000 0.8855 -0.0336 0.0000 0.0000 0.0000 -0.0025 0.0365 ( 51.21%) 0.7156*Br 8 s( 13.39%)p 6.43( 86.06%)d 0.04( 0.56%) 0.0000 0.0000 0.0000 -0.3628 0.0476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9262 -0.0528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0745 38. (1.98164) BD ( 1) C 6- H 7 ( 62.98%) 0.7936* C 6 s( 29.37%)p 2.40( 70.56%)d 0.00( 0.07%) 0.0000 0.5417 0.0158 0.0026 0.0000 0.0000 -0.7271 0.0093 0.4202 -0.0124 0.0000 0.0000 -0.0194 -0.0189 -0.0003 ( 37.02%) 0.6085* H 7 s(100.00%) 1.0000 0.0016 ---------------- non-Lewis ---------------------------------------------------- 39. (0.01458) BD*( 1) C 1- C 2 ( 49.91%) 0.7065* C 1 s( 35.64%)p 1.80( 64.30%)d 0.00( 0.06%) 0.0000 0.5969 -0.0088 0.0006 0.0000 0.0000 0.6811 -0.0029 -0.4214 -0.0384 0.0000 0.0000 -0.0159 -0.0192 -0.0016 ( 50.09%) -0.7077* C 2 s( 35.34%)p 1.83( 64.60%)d 0.00( 0.07%) 0.0000 0.5944 -0.0079 0.0011 0.0000 0.0000 -0.7063 -0.0294 0.3819 -0.0212 0.0000 0.0000 -0.0180 -0.0180 0.0012 40. (0.01635) BD*( 1) C 1- C 6 ( 50.46%) 0.7104* C 1 s( 35.28%)p 1.83( 64.66%)d 0.00( 0.06%) 0.0000 0.5939 -0.0066 0.0013 0.0000 0.0000 -0.0233 -0.0336 0.8029 0.0132 0.0000 0.0000 0.0016 -0.0043 0.0247 ( 49.54%) -0.7038* C 6 s( 35.66%)p 1.80( 64.28%)d 0.00( 0.07%) 0.0000 0.5971 -0.0069 -0.0018 0.0000 0.0000 -0.0181 -0.0366 -0.8006 -0.0133 0.0000 0.0000 -0.0029 -0.0051 0.0249 41. (0.32566) BD*( 2) C 1- C 6 ( 50.29%) 0.7091* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0144 0.0000 0.0000 0.0000 0.0000 0.0107 0.0182 0.0000 0.0000 0.0000 ( 49.71%) -0.7051* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0149 0.0000 0.0000 0.0000 0.0000 0.0126 -0.0178 0.0000 0.0000 0.0000 42. (0.01189) BD*( 1) C 1- H 12 ( 37.62%) 0.6133* C 1 s( 28.99%)p 2.45( 70.93%)d 0.00( 0.08%) 0.0000 -0.5383 -0.0127 0.0016 0.0000 0.0000 0.7305 -0.0110 0.4189 -0.0059 0.0000 0.0000 -0.0191 0.0197 0.0019 ( 62.38%) -0.7898* H 12 s(100.00%) -1.0000 -0.0012 43. (0.01458) BD*( 1) C 2- C 3 ( 50.09%) 0.7077* C 2 s( 35.34%)p 1.83( 64.60%)d 0.00( 0.07%) 0.0000 -0.5944 0.0079 -0.0011 0.0000 0.0000 -0.7063 -0.0294 -0.3819 0.0212 0.0000 0.0000 -0.0180 0.0180 -0.0012 ( 49.91%) -0.7065* C 3 s( 35.64%)p 1.80( 64.30%)d 0.00( 0.06%) 0.0000 -0.5969 0.0088 -0.0006 0.0000 0.0000 0.6811 -0.0029 0.4214 0.0384 0.0000 0.0000 -0.0159 0.0192 0.0016 44. (0.33130) BD*( 2) C 2- C 3 ( 49.67%) 0.7048* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0153 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.0187 0.0000 0.0000 0.0000 ( 50.33%) -0.7094* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0142 0.0000 0.0000 0.0000 0.0000 0.0209 -0.0004 0.0000 0.0000 0.0000 45. (0.01204) BD*( 1) C 2- H 11 ( 37.71%) 0.6141* C 2 s( 29.23%)p 2.42( 70.69%)d 0.00( 0.08%) 0.0000 -0.5405 -0.0130 0.0017 0.0000 0.0000 0.0000 0.0000 0.8407 -0.0108 0.0000 0.0000 0.0000 0.0028 -0.0273 ( 62.29%) -0.7892* H 11 s(100.00%) -1.0000 -0.0011 46. (0.01635) BD*( 1) C 3- C 4 ( 50.46%) 0.7104* C 3 s( 35.28%)p 1.83( 64.66%)d 0.00( 0.06%) 0.0000 0.5939 -0.0066 0.0013 0.0000 0.0000 0.0233 0.0336 0.8029 0.0132 0.0000 0.0000 -0.0016 -0.0043 0.0247 ( 49.54%) -0.7038* C 4 s( 35.66%)p 1.80( 64.28%)d 0.00( 0.07%) 0.0000 0.5971 -0.0069 -0.0018 0.0000 0.0000 0.0181 0.0366 -0.8006 -0.0133 0.0000 0.0000 0.0029 -0.0051 0.0249 47. (0.01189) BD*( 1) C 3- H 10 ( 37.62%) 0.6133* C 3 s( 28.99%)p 2.45( 70.93%)d 0.00( 0.08%) 0.0000 -0.5383 -0.0127 0.0016 0.0000 0.0000 -0.7305 0.0110 0.4189 -0.0059 0.0000 0.0000 0.0191 0.0197 0.0019 ( 62.38%) -0.7898* H 10 s(100.00%) -1.0000 -0.0012 48. (0.02406) BD*( 1) C 4- C 5 ( 50.81%) 0.7128* C 4 s( 34.90%)p 1.86( 65.03%)d 0.00( 0.07%) 0.0000 -0.5906 0.0145 0.0010 0.0000 0.0000 0.6845 -0.0036 -0.4247 -0.0375 0.0000 0.0000 0.0172 0.0205 0.0015 ( 49.19%) -0.7013* C 5 s( 39.31%)p 1.54( 60.63%)d 0.00( 0.06%) 0.0000 -0.6269 0.0078 -0.0010 0.0000 0.0000 -0.7065 -0.0255 0.3262 -0.0111 0.0000 0.0000 0.0156 0.0192 0.0009 49. (0.38616) BD*( 2) C 4- C 5 ( 52.74%) 0.7262* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.0007 0.0000 0.0000 0.0000 ( 47.26%) -0.6875* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0030 0.0000 0.0000 0.0000 0.0000 0.0104 -0.0116 0.0000 0.0000 0.0000 50. (0.01273) BD*( 1) C 4- H 9 ( 37.02%) 0.6085* C 4 s( 29.37%)p 2.40( 70.56%)d 0.00( 0.07%) 0.0000 -0.5417 -0.0158 -0.0026 0.0000 0.0000 -0.7271 0.0093 -0.4202 0.0124 0.0000 0.0000 -0.0194 0.0189 0.0003 ( 62.98%) -0.7936* H 9 s(100.00%) -1.0000 -0.0016 51. (0.02406) BD*( 1) C 5- C 6 ( 49.19%) 0.7013* C 5 s( 39.31%)p 1.54( 60.63%)d 0.00( 0.06%) 0.0000 0.6269 -0.0078 0.0010 0.0000 0.0000 -0.7065 -0.0255 -0.3262 0.0111 0.0000 0.0000 0.0156 -0.0192 -0.0009 ( 50.81%) -0.7128* C 6 s( 34.90%)p 1.86( 65.03%)d 0.00( 0.07%) 0.0000 0.5906 -0.0145 -0.0010 0.0000 0.0000 0.6845 -0.0036 0.4247 0.0375 0.0000 0.0000 0.0172 -0.0205 -0.0015 52. (0.03246) BD*( 1) C 5-Br 8 ( 51.21%) 0.7156* C 5 s( 21.34%)p 3.68( 78.52%)d 0.01( 0.13%) 0.0000 0.4616 0.0192 -0.0026 0.0000 0.0000 0.0000 0.0000 0.8855 -0.0336 0.0000 0.0000 0.0000 -0.0025 0.0365 ( 48.79%) -0.6985*Br 8 s( 13.39%)p 6.43( 86.06%)d 0.04( 0.56%) 0.0000 0.0000 0.0000 -0.3628 0.0476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9262 -0.0528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0745 53. (0.01273) BD*( 1) C 6- H 7 ( 37.02%) 0.6085* C 6 s( 29.37%)p 2.40( 70.56%)d 0.00( 0.07%) 0.0000 -0.5417 -0.0158 -0.0026 0.0000 0.0000 0.7271 -0.0093 -0.4202 0.0124 0.0000 0.0000 0.0194 0.0189 0.0003 ( 62.98%) -0.7936* H 7 s(100.00%) -1.0000 -0.0016 54. (0.00464) RY ( 1) C 1 s( 0.14%)p99.99( 92.51%)d51.74( 7.35%) 0.0000 -0.0173 0.0293 0.0162 0.0000 0.0000 -0.0279 -0.8351 -0.0170 -0.4761 0.0000 0.0000 -0.2330 0.0968 0.0994 55. (0.00203) RY ( 2) C 1 s( 0.11%)p99.99( 98.43%)d13.29( 1.46%) 0.0000 0.0026 0.0329 0.0038 0.0000 0.0000 0.0213 -0.4932 -0.0330 0.8599 0.0000 0.0000 -0.0488 -0.0521 -0.0976 56. (0.00068) RY ( 3) C 1 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 0.0000 0.0000 0.0000 0.0000 -0.0099 0.0803 0.0000 0.0000 0.0000 0.0000 -0.4652 0.8815 0.0000 0.0000 0.0000 57. (0.00036) RY ( 4) C 1 s( 0.00%)p 1.00( 87.59%)d 0.14( 12.41%) 0.0000 0.0000 0.0000 0.0000 0.0081 0.9359 0.0000 0.0000 0.0000 0.0000 0.3395 0.0940 0.0000 0.0000 0.0000 58. (0.00012) RY ( 5) C 1 s( 4.22%)p 0.38( 1.61%)d22.29( 94.17%) 0.0000 0.0006 0.1805 0.0983 0.0000 0.0000 -0.0111 0.0587 0.0269 -0.1085 0.0000 0.0000 -0.4505 -0.4002 -0.7607 59. (0.00010) RY ( 6) C 1 s( 92.92%)p 0.00( 0.03%)d 0.08( 7.05%) 0.0000 0.0041 0.7845 0.5601 0.0000 0.0000 0.0161 0.0026 0.0018 -0.0040 0.0000 0.0000 0.2171 0.1424 0.0556 60. (0.00003) RY ( 7) C 1 s( 92.89%)p 0.01( 0.59%)d 0.07( 6.52%) 61. (0.00000) RY ( 8) C 1 s( 8.88%)p 0.75( 6.66%)d 9.51( 84.46%) 62. (0.00000) RY ( 9) C 1 s( 0.92%)p 0.32( 0.30%)d99.99( 98.78%) 63. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 11.80%)d 7.48( 88.20%) 64. (0.00466) RY ( 1) C 2 s( 0.10%)p99.99( 92.64%)d69.25( 7.25%) 0.0000 -0.0172 0.0220 0.0163 0.0000 0.0000 0.0000 0.0000 -0.0307 -0.9620 0.0000 0.0000 0.0000 -0.1099 -0.2458 65. (0.00202) RY ( 2) C 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0381 0.9913 0.0000 0.0000 0.0000 0.0000 -0.1260 0.0000 0.0000 66. (0.00061) RY ( 3) C 2 s( 0.00%)p 1.00( 5.07%)d18.72( 94.93%) 0.0000 0.0000 0.0000 0.0000 -0.0071 0.2251 0.0000 0.0000 0.0000 0.0000 0.9718 0.0694 0.0000 0.0000 0.0000 67. (0.00048) RY ( 4) C 2 s( 0.00%)p 1.00( 86.20%)d 0.16( 13.80%) 0.0000 0.0000 0.0000 0.0000 0.0111 0.9284 0.0000 0.0000 0.0000 0.0000 -0.2355 0.2873 0.0000 0.0000 0.0000 68. (0.00012) RY ( 5) C 2 s( 97.67%)p 0.00( 0.02%)d 0.02( 2.31%) 0.0000 0.0044 0.8318 0.5336 0.0000 0.0000 0.0000 0.0000 0.0156 -0.0004 0.0000 0.0000 0.0000 0.1452 0.0445 69. (0.00011) RY ( 6) C 2 s( 0.00%)p 1.00( 1.65%)d59.54( 98.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0305 0.1248 0.0000 0.0000 0.0000 0.0000 0.9917 0.0000 0.0000 70. (0.00003) RY ( 7) C 2 s( 94.13%)p 0.00( 0.41%)d 0.06( 5.46%) 71. (0.00000) RY ( 8) C 2 s( 6.92%)p 1.00( 6.95%)d12.45( 86.13%) 72. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 8.77%)d10.40( 91.23%) 73. (0.00000) RY (10) C 2 s( 1.26%)p 0.02( 0.02%)d78.09( 98.72%) 74. (0.00464) RY ( 1) C 3 s( 0.14%)p99.99( 92.51%)d51.74( 7.35%) 0.0000 -0.0173 0.0293 0.0162 0.0000 0.0000 0.0279 0.8351 -0.0170 -0.4761 0.0000 0.0000 0.2330 0.0968 0.0994 75. (0.00203) RY ( 2) C 3 s( 0.11%)p99.99( 98.43%)d13.29( 1.46%) 0.0000 0.0026 0.0329 0.0038 0.0000 0.0000 -0.0213 0.4932 -0.0330 0.8599 0.0000 0.0000 0.0488 -0.0521 -0.0976 76. (0.00068) RY ( 3) C 3 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 0.0000 0.0000 0.0000 0.0000 0.0093 -0.0753 0.0000 0.0000 0.0000 0.0000 0.5147 0.8540 0.0000 0.0000 0.0000 77. (0.00036) RY ( 4) C 3 s( 0.00%)p 1.00( 87.65%)d 0.14( 12.35%) 0.0000 0.0000 0.0000 0.0000 0.0078 0.9362 0.0000 0.0000 0.0000 0.0000 -0.2585 0.2382 0.0000 0.0000 0.0000 78. (0.00012) RY ( 5) C 3 s( 4.22%)p 0.38( 1.61%)d22.29( 94.17%) 0.0000 0.0006 0.1805 0.0983 0.0000 0.0000 0.0111 -0.0587 0.0269 -0.1085 0.0000 0.0000 0.4505 -0.4002 -0.7607 79. (0.00010) RY ( 6) C 3 s( 92.92%)p 0.00( 0.03%)d 0.08( 7.05%) 0.0000 0.0041 0.7845 0.5601 0.0000 0.0000 -0.0161 -0.0026 0.0018 -0.0040 0.0000 0.0000 -0.2171 0.1424 0.0556 80. (0.00003) RY ( 7) C 3 s( 92.89%)p 0.01( 0.59%)d 0.07( 6.52%) 81. (0.00000) RY ( 8) C 3 s( 8.88%)p 0.75( 6.66%)d 9.51( 84.46%) 82. (0.00000) RY ( 9) C 3 s( 0.92%)p 0.32( 0.30%)d99.99( 98.78%) 83. (0.00000) RY (10) C 3 s( 0.00%)p 1.00( 11.82%)d 7.46( 88.18%) 84. (0.00513) RY ( 1) C 4 s( 0.09%)p99.99( 94.90%)d54.31( 5.01%) 0.0000 0.0167 0.0224 0.0119 0.0000 0.0000 -0.0361 -0.6549 -0.0081 -0.7202 0.0000 0.0000 0.1874 -0.0831 -0.0897 85. (0.00243) RY ( 2) C 4 s( 0.05%)p99.99( 97.24%)d57.76( 2.71%) 0.0000 0.0079 0.0202 0.0005 0.0000 0.0000 0.0131 -0.7109 -0.0361 0.6823 0.0000 0.0000 0.1597 0.0119 0.0387 86. (0.00089) RY ( 3) C 4 s( 0.00%)p 1.00( 56.63%)d 0.77( 43.37%) 0.0000 0.0000 0.0000 0.0000 -0.0035 0.7525 0.0000 0.0000 0.0000 0.0000 -0.3967 0.5257 0.0000 0.0000 0.0000 87. (0.00038) RY ( 4) C 4 s( 82.84%)p 0.00( 0.26%)d 0.20( 16.90%) 0.0000 0.0026 0.8770 -0.2434 0.0000 0.0000 -0.0130 0.0191 -0.0149 0.0429 0.0000 0.0000 -0.1139 -0.2053 -0.3375 88. (0.00037) RY ( 5) C 4 s( 0.00%)p 1.00( 38.92%)d 1.57( 61.08%) 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.6238 0.0000 0.0000 0.0000 0.0000 -0.1734 0.7621 0.0000 0.0000 0.0000 89. (0.00011) RY ( 6) C 4 s( 15.99%)p 0.12( 1.86%)d 5.14( 82.15%) 0.0000 0.0006 0.3199 -0.2399 0.0000 0.0000 -0.0235 0.1172 0.0212 -0.0623 0.0000 0.0000 0.5890 0.3987 0.5618 90. (0.00004) RY ( 7) C 4 s( 97.56%)p 0.00( 0.23%)d 0.02( 2.21%) 91. (0.00002) RY ( 8) C 4 s( 0.00%)p 1.00( 4.50%)d21.22( 95.50%) 92. (0.00002) RY ( 9) C 4 s( 3.01%)p 1.87( 5.61%)d30.37( 91.38%) 93. (0.00000) RY (10) C 4 s( 0.54%)p 0.07( 0.04%)d99.99( 99.43%) 94. (0.00613) RY ( 1) C 5 s( 0.00%)p 1.00( 96.24%)d 0.04( 3.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0397 0.9802 0.0000 0.0000 0.0000 0.0000 -0.1940 0.0000 0.0000 95. (0.00593) RY ( 2) C 5 s( 0.20%)p99.99( 91.66%)d41.60( 8.15%) 0.0000 0.0033 0.0287 0.0335 0.0000 0.0000 0.0000 0.0000 0.0448 0.9563 0.0000 0.0000 0.0000 -0.0975 -0.2683 96. (0.00189) RY ( 3) C 5 s( 0.00%)p 1.00( 56.50%)d 0.77( 43.50%) 0.0000 0.0000 0.0000 0.0000 -0.0106 0.7516 0.0000 0.0000 0.0000 0.0000 0.0681 -0.6560 0.0000 0.0000 0.0000 97. (0.00078) RY ( 4) C 5 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 -0.0097 -0.0487 0.0000 0.0000 0.0000 0.0000 0.9976 0.0479 0.0000 0.0000 0.0000 98. (0.00040) RY ( 5) C 5 s( 0.00%)p 1.00( 3.81%)d25.23( 96.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 0.1947 0.0000 0.0000 0.0000 0.0000 0.9808 0.0000 0.0000 99. (0.00031) RY ( 6) C 5 s( 61.79%)p 0.07( 4.07%)d 0.55( 34.14%) 0.0000 0.0067 0.7610 0.1970 0.0000 0.0000 0.0000 0.0000 -0.0036 -0.2017 0.0000 0.0000 0.0000 -0.1073 -0.5744 100. (0.00008) RY ( 7) C 5 s( 37.54%)p 0.11( 4.02%)d 1.56( 58.44%) 101. (0.00004) RY ( 8) C 5 s( 96.81%)p 0.00( 0.42%)d 0.03( 2.77%) 102. (0.00001) RY ( 9) C 5 s( 0.00%)p 1.00( 43.28%)d 1.31( 56.72%) 103. (0.00000) RY (10) C 5 s( 3.70%)p 0.00( 0.00%)d25.99( 96.29%) 104. (0.00513) RY ( 1) C 6 s( 0.09%)p99.99( 94.90%)d54.31( 5.01%) 0.0000 0.0167 0.0224 0.0119 0.0000 0.0000 0.0361 0.6549 -0.0081 -0.7202 0.0000 0.0000 -0.1874 -0.0831 -0.0897 105. (0.00243) RY ( 2) C 6 s( 0.05%)p99.99( 97.24%)d57.76( 2.71%) 0.0000 0.0079 0.0202 0.0005 0.0000 0.0000 -0.0131 0.7109 -0.0361 0.6823 0.0000 0.0000 -0.1597 0.0119 0.0387 106. (0.00076) RY ( 3) C 6 s( 0.00%)p 1.00( 52.65%)d 0.90( 47.35%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.7255 0.0000 0.0000 0.0000 0.0000 0.4068 0.5550 0.0000 0.0000 0.0000 107. (0.00041) RY ( 4) C 6 s( 0.00%)p 1.00( 42.81%)d 1.34( 57.19%) 0.0000 0.0000 0.0000 0.0000 0.0014 -0.6543 0.0000 0.0000 0.0000 0.0000 0.1579 0.7395 0.0000 0.0000 0.0000 108. (0.00038) RY ( 5) C 6 s( 82.84%)p 0.00( 0.26%)d 0.20( 16.90%) 0.0000 0.0026 0.8770 -0.2434 0.0000 0.0000 0.0130 -0.0191 -0.0149 0.0429 0.0000 0.0000 0.1139 -0.2053 -0.3375 109. (0.00011) RY ( 6) C 6 s( 15.99%)p 0.12( 1.86%)d 5.14( 82.15%) 0.0000 0.0006 0.3199 -0.2399 0.0000 0.0000 0.0235 -0.1172 0.0212 -0.0623 0.0000 0.0000 -0.5890 0.3987 0.5618 110. (0.00004) RY ( 7) C 6 s( 97.56%)p 0.00( 0.23%)d 0.02( 2.21%) 111. (0.00002) RY ( 8) C 6 s( 0.00%)p 1.00( 4.58%)d20.83( 95.42%) 112. (0.00002) RY ( 9) C 6 s( 3.01%)p 1.87( 5.61%)d30.37( 91.38%) 113. (0.00000) RY (10) C 6 s( 0.54%)p 0.07( 0.04%)d99.99( 99.43%) 114. (0.00105) RY ( 1) H 7 s(100.00%) -0.0016 1.0000 115. (0.00257) RY ( 1)Br 8 s( 0.00%)p 1.00( 18.36%)d 4.45( 81.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 -0.4284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. (0.00111) RY ( 2)Br 8 s( 0.00%)p 1.00( 37.69%)d 1.65( 62.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 -0.6139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7894 0.0000 0.0000 0.0000 0.0000 117. (0.00046) RY ( 3)Br 8 s( 12.54%)p 5.07( 63.56%)d 1.91( 23.91%) 0.0000 0.0000 0.0000 0.0236 0.3197 -0.1498 0.0118 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0897 -0.7922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1575 0.0000 0.4629 118. (0.00008) RY ( 4)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 119. (0.00005) RY ( 5)Br 8 s( 9.68%)p 0.39( 3.73%)d 8.95( 86.59%) 120. (0.00002) RY ( 6)Br 8 s( 0.00%)p 1.00( 62.33%)d 0.60( 37.67%) 121. (0.00002) RY ( 7)Br 8 s( 21.45%)p 0.57( 12.21%)d 3.09( 66.34%) 122. (0.00001) RY ( 8)Br 8 s( 0.00%)p 1.00( 81.67%)d 0.22( 18.33%) 123. (0.00001) RY ( 9)Br 8 s( 72.80%)p 0.29( 20.95%)d 0.09( 6.24%) 124. (0.00001) RY (10)Br 8 s( 85.10%)p 0.00( 0.24%)d 0.17( 14.66%) 125. (0.00000) RY (11)Br 8 s( 98.78%)p 0.00( 0.03%)d 0.01( 1.19%) 126. (0.00000) RY (12)Br 8 s( 99.50%)p 0.00( 0.00%)d 0.01( 0.50%) 127. (0.00105) RY ( 1) H 9 s(100.00%) -0.0016 1.0000 128. (0.00077) RY ( 1) H 10 s(100.00%) -0.0012 1.0000 129. (0.00075) RY ( 1) H 11 s(100.00%) -0.0011 1.0000 130. (0.00077) RY ( 1) H 12 s(100.00%) -0.0012 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 22. LP ( 2)Br 8 -- -- 90.6 270.0 -- -- -- -- 23. LP ( 3)Br 8 -- -- 91.1 180.0 -- -- -- -- 24. BD ( 1) C 1- C 2 120.1 90.0 122.0 90.0 1.9 61.6 270.0 1.7 25. BD ( 1) C 1- C 6 0.3 270.0 1.9 270.0 1.5 179.1 270.0 1.2 26. BD ( 2) C 1- C 6 0.3 270.0 89.3 179.7 89.3 90.6 0.3 89.4 28. BD ( 1) C 2- C 3 59.9 90.0 61.6 90.0 1.7 122.0 270.0 1.9 29. BD ( 2) C 2- C 3 59.9 90.0 89.4 179.6 89.4 90.1 180.7 89.3 31. BD ( 1) C 3- C 4 0.3 90.0 1.9 90.0 1.5 179.1 90.0 1.2 33. BD ( 1) C 4- C 5 60.7 270.0 58.0 270.0 2.7 115.6 90.0 3.7 34. BD ( 2) C 4- C 5 60.7 270.0 89.9 180.7 89.4 90.3 179.5 89.4 36. BD ( 1) C 5- C 6 119.3 270.0 115.6 270.0 3.7 58.0 90.0 2.7 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 21. LP ( 1)Br 8 48. BD*( 1) C 4- C 5 0.58 1.24 0.024 21. LP ( 1)Br 8 51. BD*( 1) C 5- C 6 0.58 1.24 0.024 21. LP ( 1)Br 8 95. RY ( 2) C 5 1.09 1.81 0.040 22. LP ( 2)Br 8 48. BD*( 1) C 4- C 5 2.89 0.84 0.044 22. LP ( 2)Br 8 51. BD*( 1) C 5- C 6 2.89 0.84 0.044 22. LP ( 2)Br 8 94. RY ( 1) C 5 1.12 1.10 0.031 23. LP ( 3)Br 8 49. BD*( 2) C 4- C 5 11.19 0.30 0.051 23. LP ( 3)Br 8 96. RY ( 3) C 5 0.73 1.40 0.029 24. BD ( 1) C 1- C 2 40. BD*( 1) C 1- C 6 1.66 1.16 0.039 24. BD ( 1) C 1- C 2 42. BD*( 1) C 1- H 12 1.12 1.06 0.031 24. BD ( 1) C 1- C 2 43. BD*( 1) C 2- C 3 1.64 1.16 0.039 24. BD ( 1) C 1- C 2 45. BD*( 1) C 2- H 11 1.08 1.06 0.030 24. BD ( 1) C 1- C 2 47. BD*( 1) C 3- H 10 1.95 1.06 0.041 24. BD ( 1) C 1- C 2 53. BD*( 1) C 6- H 7 1.91 1.06 0.040 24. BD ( 1) C 1- C 2 74. RY ( 1) C 3 1.04 1.84 0.039 24. BD ( 1) C 1- C 2 75. RY ( 2) C 3 0.81 1.31 0.029 24. BD ( 1) C 1- C 2 104. RY ( 1) C 6 0.61 1.76 0.029 24. BD ( 1) C 1- C 2 105. RY ( 2) C 6 1.32 1.34 0.038 25. BD ( 1) C 1- C 6 39. BD*( 1) C 1- C 2 1.65 1.16 0.039 25. BD ( 1) C 1- C 6 42. BD*( 1) C 1- H 12 1.01 1.06 0.029 25. BD ( 1) C 1- C 6 45. BD*( 1) C 2- H 11 1.85 1.06 0.039 25. BD ( 1) C 1- C 6 51. BD*( 1) C 5- C 6 2.17 1.15 0.045 25. BD ( 1) C 1- C 6 52. BD*( 1) C 5-Br 8 4.12 0.69 0.047 25. BD ( 1) C 1- C 6 53. BD*( 1) C 6- H 7 1.18 1.06 0.032 25. BD ( 1) C 1- C 6 64. RY ( 1) C 2 1.08 1.84 0.040 25. BD ( 1) C 1- C 6 65. RY ( 2) C 2 0.76 1.31 0.028 25. BD ( 1) C 1- C 6 94. RY ( 1) C 5 0.78 1.41 0.030 25. BD ( 1) C 1- C 6 95. RY ( 2) C 5 1.08 1.73 0.039 26. BD ( 2) C 1- C 6 44. BD*( 2) C 2- C 3 19.80 0.28 0.067 26. BD ( 2) C 1- C 6 49. BD*( 2) C 4- C 5 21.24 0.27 0.067 26. BD ( 2) C 1- C 6 67. RY ( 4) C 2 1.91 1.01 0.039 26. BD ( 2) C 1- C 6 96. RY ( 3) C 5 0.73 1.37 0.028 26. BD ( 2) C 1- C 6 97. RY ( 4) C 5 0.62 2.18 0.033 26. BD ( 2) C 1- C 6 106. RY ( 3) C 6 0.59 1.48 0.026 27. BD ( 1) C 1- H 12 39. BD*( 1) C 1- C 2 0.51 1.06 0.021 27. BD ( 1) C 1- H 12 40. BD*( 1) C 1- C 6 0.50 1.06 0.021 27. BD ( 1) C 1- H 12 43. BD*( 1) C 2- C 3 3.07 1.06 0.051 27. BD ( 1) C 1- H 12 51. BD*( 1) C 5- C 6 3.31 1.06 0.053 27. BD ( 1) C 1- H 12 64. RY ( 1) C 2 0.80 1.74 0.033 27. BD ( 1) C 1- H 12 104. RY ( 1) C 6 0.60 1.66 0.028 28. BD ( 1) C 2- C 3 39. BD*( 1) C 1- C 2 1.64 1.16 0.039 28. BD ( 1) C 2- C 3 42. BD*( 1) C 1- H 12 1.95 1.06 0.041 28. BD ( 1) C 2- C 3 45. BD*( 1) C 2- H 11 1.08 1.06 0.030 28. BD ( 1) C 2- C 3 46. BD*( 1) C 3- C 4 1.66 1.16 0.039 28. BD ( 1) C 2- C 3 47. BD*( 1) C 3- H 10 1.12 1.06 0.031 28. BD ( 1) C 2- C 3 50. BD*( 1) C 4- H 9 1.91 1.06 0.040 28. BD ( 1) C 2- C 3 54. RY ( 1) C 1 1.04 1.84 0.039 28. BD ( 1) C 2- C 3 55. RY ( 2) C 1 0.81 1.31 0.029 28. BD ( 1) C 2- C 3 84. RY ( 1) C 4 0.61 1.76 0.029 28. BD ( 1) C 2- C 3 85. RY ( 2) C 4 1.32 1.34 0.038 29. BD ( 2) C 2- C 3 41. BD*( 2) C 1- C 6 20.96 0.28 0.068 29. BD ( 2) C 2- C 3 49. BD*( 2) C 4- C 5 22.11 0.27 0.068 29. BD ( 2) C 2- C 3 57. RY ( 4) C 1 1.70 0.98 0.036 29. BD ( 2) C 2- C 3 88. RY ( 5) C 4 1.43 1.64 0.043 30. BD ( 1) C 2- H 11 39. BD*( 1) C 1- C 2 0.52 1.06 0.021 30. BD ( 1) C 2- H 11 40. BD*( 1) C 1- C 6 3.13 1.06 0.052 30. BD ( 1) C 2- H 11 43. BD*( 1) C 2- C 3 0.52 1.06 0.021 30. BD ( 1) C 2- H 11 46. BD*( 1) C 3- C 4 3.13 1.06 0.052 30. BD ( 1) C 2- H 11 54. RY ( 1) C 1 0.74 1.74 0.032 30. BD ( 1) C 2- H 11 74. RY ( 1) C 3 0.74 1.74 0.032 31. BD ( 1) C 3- C 4 43. BD*( 1) C 2- C 3 1.65 1.16 0.039 31. BD ( 1) C 3- C 4 45. BD*( 1) C 2- H 11 1.85 1.06 0.039 31. BD ( 1) C 3- C 4 47. BD*( 1) C 3- H 10 1.01 1.06 0.029 31. BD ( 1) C 3- C 4 48. BD*( 1) C 4- C 5 2.17 1.15 0.045 31. BD ( 1) C 3- C 4 50. BD*( 1) C 4- H 9 1.18 1.06 0.032 31. BD ( 1) C 3- C 4 52. BD*( 1) C 5-Br 8 4.12 0.69 0.047 31. BD ( 1) C 3- C 4 64. RY ( 1) C 2 1.08 1.84 0.040 31. BD ( 1) C 3- C 4 65. RY ( 2) C 2 0.76 1.31 0.028 31. BD ( 1) C 3- C 4 94. RY ( 1) C 5 0.78 1.41 0.030 31. BD ( 1) C 3- C 4 95. RY ( 2) C 5 1.08 1.73 0.039 32. BD ( 1) C 3- H 10 39. BD*( 1) C 1- C 2 3.07 1.06 0.051 32. BD ( 1) C 3- H 10 43. BD*( 1) C 2- C 3 0.51 1.06 0.021 32. BD ( 1) C 3- H 10 46. BD*( 1) C 3- C 4 0.50 1.06 0.021 32. BD ( 1) C 3- H 10 48. BD*( 1) C 4- C 5 3.31 1.06 0.053 32. BD ( 1) C 3- H 10 64. RY ( 1) C 2 0.80 1.74 0.033 32. BD ( 1) C 3- H 10 84. RY ( 1) C 4 0.60 1.66 0.028 33. BD ( 1) C 4- C 5 46. BD*( 1) C 3- C 4 1.78 1.19 0.041 33. BD ( 1) C 4- C 5 47. BD*( 1) C 3- H 10 1.66 1.08 0.038 33. BD ( 1) C 4- C 5 50. BD*( 1) C 4- H 9 1.53 1.08 0.036 33. BD ( 1) C 4- C 5 51. BD*( 1) C 5- C 6 2.48 1.18 0.048 33. BD ( 1) C 4- C 5 53. BD*( 1) C 6- H 7 1.72 1.08 0.039 33. BD ( 1) C 4- C 5 74. RY ( 1) C 3 1.14 1.87 0.041 33. BD ( 1) C 4- C 5 75. RY ( 2) C 3 0.71 1.33 0.027 33. BD ( 1) C 4- C 5 104. RY ( 1) C 6 1.26 1.79 0.042 34. BD ( 2) C 4- C 5 41. BD*( 2) C 1- C 6 19.54 0.29 0.068 34. BD ( 2) C 4- C 5 44. BD*( 2) C 2- C 3 18.66 0.30 0.066 34. BD ( 2) C 4- C 5 77. RY ( 4) C 3 1.58 0.99 0.035 34. BD ( 2) C 4- C 5 88. RY ( 5) C 4 0.54 1.66 0.027 34. BD ( 2) C 4- C 5 106. RY ( 3) C 6 1.76 1.49 0.046 34. BD ( 2) C 4- C 5 115. RY ( 1)Br 8 1.45 0.81 0.031 35. BD ( 1) C 4- H 9 43. BD*( 1) C 2- C 3 2.94 1.07 0.050 35. BD ( 1) C 4- H 9 46. BD*( 1) C 3- C 4 0.64 1.06 0.023 35. BD ( 1) C 4- H 9 48. BD*( 1) C 4- C 5 0.63 1.06 0.023 35. BD ( 1) C 4- H 9 51. BD*( 1) C 5- C 6 3.29 1.06 0.053 35. BD ( 1) C 4- H 9 52. BD*( 1) C 5-Br 8 0.51 0.59 0.016 35. BD ( 1) C 4- H 9 74. RY ( 1) C 3 0.76 1.75 0.033 35. BD ( 1) C 4- H 9 95. RY ( 2) C 5 1.06 1.63 0.037 36. BD ( 1) C 5- C 6 40. BD*( 1) C 1- C 6 1.78 1.19 0.041 36. BD ( 1) C 5- C 6 42. BD*( 1) C 1- H 12 1.66 1.08 0.038 36. BD ( 1) C 5- C 6 48. BD*( 1) C 4- C 5 2.48 1.18 0.048 36. BD ( 1) C 5- C 6 50. BD*( 1) C 4- H 9 1.72 1.08 0.039 36. BD ( 1) C 5- C 6 53. BD*( 1) C 6- H 7 1.53 1.08 0.036 36. BD ( 1) C 5- C 6 54. RY ( 1) C 1 1.14 1.87 0.041 36. BD ( 1) C 5- C 6 55. RY ( 2) C 1 0.71 1.33 0.027 36. BD ( 1) C 5- C 6 84. RY ( 1) C 4 1.26 1.79 0.042 37. BD ( 1) C 5-Br 8 40. BD*( 1) C 1- C 6 2.59 1.12 0.048 37. BD ( 1) C 5-Br 8 46. BD*( 1) C 3- C 4 2.59 1.12 0.048 37. BD ( 1) C 5-Br 8 84. RY ( 1) C 4 1.25 1.71 0.041 37. BD ( 1) C 5-Br 8 104. RY ( 1) C 6 1.25 1.71 0.041 38. BD ( 1) C 6- H 7 39. BD*( 1) C 1- C 2 2.94 1.07 0.050 38. BD ( 1) C 6- H 7 40. BD*( 1) C 1- C 6 0.64 1.06 0.023 38. BD ( 1) C 6- H 7 48. BD*( 1) C 4- C 5 3.29 1.06 0.053 38. BD ( 1) C 6- H 7 51. BD*( 1) C 5- C 6 0.63 1.06 0.023 38. BD ( 1) C 6- H 7 52. BD*( 1) C 5-Br 8 0.51 0.59 0.016 38. BD ( 1) C 6- H 7 54. RY ( 1) C 1 0.76 1.75 0.033 38. BD ( 1) C 6- H 7 95. RY ( 2) C 5 1.06 1.63 0.037 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H5Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.20334 2. CR ( 1) C 2 2.00000 -10.20039 3. CR ( 1) C 3 2.00000 -10.20334 4. CR ( 1) C 4 2.00000 -10.20461 5. CR ( 1) C 5 2.00000 -10.24779 6. CR ( 1) C 6 2.00000 -10.20461 7. CR ( 1)Br 8 2.00000 -50.77125 8. CR ( 2)Br 8 2.00000 -475.02556 9. CR ( 3)Br 8 1.99994 -27.53485 10. CR ( 4)Br 8 2.00000 -22.44865 11. CR ( 5)Br 8 2.00000 -40.46193 12. CR ( 6)Br 8 2.00000 -22.44840 13. CR ( 7)Br 8 1.99999 -40.46180 14. CR ( 8)Br 8 2.00000 -22.45992 15. CR ( 9)Br 8 1.99996 -40.46666 16. CR (10)Br 8 2.00000 -2.63762 17. CR (11)Br 8 2.00000 -2.64795 18. CR (12)Br 8 2.00000 -2.64776 19. CR (13)Br 8 2.00000 -2.63762 20. CR (14)Br 8 1.99998 -2.65152 21. LP ( 1)Br 8 1.99499 -0.67808 95(v),48(v),51(v) 22. LP ( 2)Br 8 1.97643 -0.28222 48(v),51(v),94(v) 23. LP ( 3)Br 8 1.93985 -0.28106 49(v),96(v) 24. BD ( 1) C 1- C 2 1.98139 -0.59150 47(v),53(v),40(g),43(g) 105(v),42(g),45(g),74(v) 75(v),104(v) 25. BD ( 1) C 1- C 6 1.97253 -0.59212 52(v),51(g),45(v),39(g) 53(g),95(v),64(v),42(g) 94(v),65(v) 26. BD ( 2) C 1- C 6 1.66419 -0.25309 49(v),44(v),67(v),96(v) 97(v),106(g) 27. BD ( 1) C 1- H 12 1.98213 -0.49254 51(v),43(v),64(v),104(v) 39(g),40(g) 28. BD ( 1) C 2- C 3 1.98139 -0.59150 42(v),50(v),46(g),39(g) 85(v),47(g),45(g),54(v) 55(v),84(v) 29. BD ( 2) C 2- C 3 1.65964 -0.25127 49(v),41(v),57(v),88(v) 30. BD ( 1) C 2- H 11 1.98340 -0.49191 40(v),46(v),54(v),74(v) 39(g),43(g) 31. BD ( 1) C 3- C 4 1.97253 -0.59212 52(v),48(g),45(v),43(g) 50(g),95(v),64(v),47(g) 94(v),65(v) 32. BD ( 1) C 3- H 10 1.98213 -0.49254 48(v),39(v),64(v),84(v) 43(g),46(g) 33. BD ( 1) C 4- C 5 1.98197 -0.61746 51(g),46(g),53(v),47(v) 50(g),104(v),74(v),75(v) 34. BD ( 2) C 4- C 5 1.68217 -0.26659 41(v),44(v),106(v),77(v) 115(v),88(g) 35. BD ( 1) C 4- H 9 1.98164 -0.49405 51(v),43(v),95(v),74(v) 46(g),48(g),52(v) 36. BD ( 1) C 5- C 6 1.98197 -0.61746 48(g),40(g),50(v),42(v) 53(g),84(v),54(v),55(v) 37. BD ( 1) C 5-Br 8 1.98631 -0.54526 40(v),46(v),84(v),104(v) 38. BD ( 1) C 6- H 7 1.98164 -0.49405 48(v),39(v),95(v),54(v) 40(g),51(g),52(v) ------ non-Lewis ---------------------------------- 39. BD*( 1) C 1- C 2 0.01458 0.57218 40. BD*( 1) C 1- C 6 0.01635 0.57089 41. BD*( 2) C 1- C 6 0.32566 0.02812 42. BD*( 1) C 1- H 12 0.01189 0.46493 43. BD*( 1) C 2- C 3 0.01458 0.57218 44. BD*( 2) C 2- C 3 0.33130 0.02941 45. BD*( 1) C 2- H 11 0.01204 0.46573 46. BD*( 1) C 3- C 4 0.01635 0.57089 47. BD*( 1) C 3- H 10 0.01189 0.46493 48. BD*( 1) C 4- C 5 0.02406 0.56273 49. BD*( 2) C 4- C 5 0.38616 0.01481 50. BD*( 1) C 4- H 9 0.01273 0.46555 51. BD*( 1) C 5- C 6 0.02406 0.56273 52. BD*( 1) C 5-Br 8 0.03246 0.09333 53. BD*( 1) C 6- H 7 0.01273 0.46555 54. RY ( 1) C 1 0.00464 1.25223 55. RY ( 2) C 1 0.00203 0.71583 56. RY ( 3) C 1 0.00068 1.93423 57. RY ( 4) C 1 0.00036 0.72763 58. RY ( 5) C 1 0.00012 2.28720 59. RY ( 6) C 1 0.00010 1.45625 60. RY ( 7) C 1 0.00003 3.68758 61. RY ( 8) C 1 0.00000 2.36247 62. RY ( 9) C 1 0.00000 2.24661 63. RY (10) C 1 0.00000 1.68410 64. RY ( 1) C 2 0.00466 1.24526 65. RY ( 2) C 2 0.00202 0.71585 66. RY ( 3) C 2 0.00061 1.86575 67. RY ( 4) C 2 0.00048 0.75793 68. RY ( 5) C 2 0.00012 1.35407 69. RY ( 6) C 2 0.00011 2.32861 70. RY ( 7) C 2 0.00003 3.75771 71. RY ( 8) C 2 0.00000 2.30722 72. RY ( 9) C 2 0.00000 1.71735 73. RY (10) C 2 0.00000 2.27541 74. RY ( 1) C 3 0.00464 1.25223 75. RY ( 2) C 3 0.00203 0.71583 76. RY ( 3) C 3 0.00068 1.93540 77. RY ( 4) C 3 0.00036 0.72669 78. RY ( 5) C 3 0.00012 2.28720 79. RY ( 6) C 3 0.00010 1.45625 80. RY ( 7) C 3 0.00003 3.68758 81. RY ( 8) C 3 0.00000 2.36247 82. RY ( 9) C 3 0.00000 2.24661 83. RY (10) C 3 0.00000 1.68386 84. RY ( 1) C 4 0.00513 1.16816 85. RY ( 2) C 4 0.00243 0.74663 86. RY ( 3) C 4 0.00089 1.17189 87. RY ( 4) C 4 0.00038 1.31271 88. RY ( 5) C 4 0.00037 1.38972 89. RY ( 6) C 4 0.00011 2.23313 90. RY ( 7) C 4 0.00004 4.06536 91. RY ( 8) C 4 0.00002 1.76025 92. RY ( 9) C 4 0.00002 2.10843 93. RY (10) C 4 0.00000 2.29876 94. RY ( 1) C 5 0.00613 0.81407 95. RY ( 2) C 5 0.00593 1.13415 96. RY ( 3) C 5 0.00189 1.12142 97. RY ( 4) C 5 0.00078 1.92515 98. RY ( 5) C 5 0.00040 2.36317 99. RY ( 6) C 5 0.00031 1.27759 100. RY ( 7) C 5 0.00008 1.97070 101. RY ( 8) C 5 0.00004 4.01945 102. RY ( 9) C 5 0.00001 1.31996 103. RY (10) C 5 0.00000 2.30713 104. RY ( 1) C 6 0.00513 1.16816 105. RY ( 2) C 6 0.00243 0.74663 106. RY ( 3) C 6 0.00076 1.22658 107. RY ( 4) C 6 0.00041 1.33690 108. RY ( 5) C 6 0.00038 1.31271 109. RY ( 6) C 6 0.00011 2.23313 110. RY ( 7) C 6 0.00004 4.06536 111. RY ( 8) C 6 0.00002 1.75940 112. RY ( 9) C 6 0.00002 2.10843 113. RY (10) C 6 0.00000 2.29876 114. RY ( 1) H 7 0.00105 0.57954 115. RY ( 1)Br 8 0.00257 0.53972 116. RY ( 2)Br 8 0.00111 0.66685 117. RY ( 3)Br 8 0.00046 0.49831 118. RY ( 4)Br 8 0.00008 0.48191 119. RY ( 5)Br 8 0.00005 0.86386 120. RY ( 6)Br 8 0.00002 0.72745 121. RY ( 7)Br 8 0.00002 1.43956 122. RY ( 8)Br 8 0.00001 0.58957 123. RY ( 9)Br 8 0.00001 1.05353 124. RY (10)Br 8 0.00001 1.24701 125. RY (11)Br 8 0.00000 17.70927 126. RY (12)Br 8 0.00000 62.55438 127. RY ( 1) H 9 0.00105 0.57954 128. RY ( 1) H 10 0.00077 0.57432 129. RY ( 1) H 11 0.00075 0.57533 130. RY ( 1) H 12 0.00077 0.57432 ------------------------------- Total Lewis 74.68615 ( 98.2712%) Valence non-Lewis 1.24688 ( 1.6406%) Rydberg non-Lewis 0.06697 ( 0.0881%) ------------------------------- Total unit 1 76.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 8 3 END BOND S 1 2 D 1 6 S 1 12 D 2 3 S 2 11 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2096199 words of 99936986 available 41 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 23 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.38 above minimum (rhomin=1.31385) Initial loops searched 51 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=1.31385, f(w)=0.97682 converged after 102 iterations Reference 2: rho*=1.31385, f(w)=0.97682 converged after 102 iterations Multi-ref( 2): D(W)=0.04302, F(W)=0.36597 converged after 214 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50000 1.31385 0.07377 0.97682 0.98565 0.98565 2 0.50000 1.31385 0.07377 0.97682 0.98565 0.98565 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 ---- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 1 0 0 0 0 0 1 2. C 2 0 1 0 0 0 0 0 0 0 1 0 3. C 0 1 0 2 0 0 0 0 0 1 0 0 4. C 0 0 2 0 1 0 0 0 1 0 0 0 5. C 0 0 0 1 0 2 0 1 0 0 0 0 6. C 1 0 0 0 2 0 1 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 8. Br 0 0 0 0 1 0 0 3 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 10. H 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 1 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 36.62 2* 36.62 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6) 3 2.34 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 4 2.34 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 5 2.18 ( C 1- C 2), C 1- C 6, ( C 5- C 6), C 5 6 1.85 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 7 1.85 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 8 1.82 ( C 1- C 2), C 1- C 6, ( C 5- C 6), C 2 9 (2) 1.75 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 5- C 6), C 5-Br 8, C 4, (Br 8) 10 (2) 1.75 ( C 5- C 6), C 5-Br 8, C 6, (Br 8) 11 0.43 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5-Br 8), Br 8 12 0.43 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5-Br 8), Br 8 13 0.43 ( C 1- C 6), C 5- C 6, ( C 5-Br 8), Br 8 14 0.43 ( C 3- C 4), C 4- C 5, ( C 5-Br 8), Br 8 15 0.27 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5-Br 8, C 6, (Br 8) 16 0.27 ( C 4- C 5), C 5-Br 8, C 4, (Br 8) 17 0.21 ( C 1- C 2), C 1- C 6, C 4- C 5, ( C 4- H 9), ( C 5- C 6), C 2 18 0.21 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- H 7), C 2 19 0.21 ( C 2- C 3), C 3- C 4, ( C 4- H 9), C 2 20 0.21 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 21 0.21 C 1- C 6, ( C 1- H 12), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 22 0.21 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 10), C 4- C 5, ( C 5- C 6), C 1 23 0.21 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3 24 0.21 ( C 1- C 2), C 2- C 3, ( C 3- H 10), C 1 25 0.20 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 9), ( C 5- C 6), ( C 5- C 6), C 6 26 0.20 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 6- H 7), C 4 27 0.20 C 4- C 5, ( C 4- H 9), ( C 5- C 6), C 6 28 0.20 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 29 0.19 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 12), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5 30 0.19 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- H 10), ( C 5- C 6), C 5 31 0.19 C 1- C 6, ( C 1- H 12), ( C 5- C 6), C 5 32 0.19 C 3- C 4, ( C 3- H 10), ( C 4- C 5), C 5 33 0.18 C 2- C 3, ( C 2- H 11), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 34 0.18 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 11), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 4 35 0.18 C 1- C 2, ( C 1- C 6), ( C 2- H 11), C 6 36 0.18 C 2- C 3, ( C 2- H 11), ( C 3- C 4), C 4 37 0.15 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5-Br 8), C 1 38 0.15 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5-Br 8), C 3 39 0.15 ( C 1- C 6), C 5- C 6, ( C 5-Br 8), C 1 40 0.15 ( C 3- C 4), C 4- C 5, ( C 5-Br 8), C 3 41 0.11 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 6- H 7), H 7 42 0.11 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 9), ( C 5- C 6), ( C 5- C 6), H 9 43 0.11 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 44 0.11 C 4- C 5, ( C 4- H 9), ( C 5- C 6), H 9 45 0.11 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 4- H 9), ( C 5- C 6), C 4, H 9 46 0.11 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), ( C 6- H 7), C 6, H 7 47 0.11 ( C 4- C 5), ( C 4- H 9), C 4, H 9 48 0.11 ( C 5- C 6), ( C 6- H 7), C 6, H 7 49 0.10 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 10), C 4- C 5, ( C 5- C 6), H 10 50 0.10 C 1- C 6, ( C 1- H 12), ( C 3- C 4), C 4- C 5, ( C 5- C 6), H 12 51 0.10 ( C 1- C 2), C 2- C 3, ( C 3- H 10), H 10 52 0.10 C 1- C 2, ( C 1- H 12), ( C 2- C 3), H 12 53-104 2.82 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0361 1.4750 0.0000 0.0000 0.0000 1.4680 0.0000 0.0000 0.0000 c --- 1.4396 0.0000 0.0000 0.0000 1.4230 0.0000 0.0000 0.0000 i --- 0.0354 0.0000 0.0000 0.0000 0.0450 0.0000 0.0000 0.0000 2. C t 1.4750 0.0301 1.4749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4396 --- 1.4396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0354 --- 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4749 0.0361 1.4680 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4396 --- 1.4230 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0354 --- 0.0449 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4680 0.0521 1.4617 0.0000 0.0000 0.0000 0.9845 c 0.0000 0.0000 1.4230 --- 1.3943 0.0000 0.0000 0.0000 0.7289 i 0.0000 0.0000 0.0449 --- 0.0674 0.0000 0.0000 0.0000 0.2556 5. C t 0.0000 0.0000 0.0000 1.4617 0.0294 1.4617 0.0000 1.0173 0.0000 c 0.0000 0.0000 0.0000 1.3943 --- 1.3943 0.0000 0.9541 0.0000 i 0.0000 0.0000 0.0000 0.0674 --- 0.0674 0.0000 0.0632 0.0000 6. C t 1.4680 0.0000 0.0000 0.0000 1.4617 0.0521 0.9845 0.0000 0.0000 c 1.4230 0.0000 0.0000 0.0000 1.3943 --- 0.7289 0.0000 0.0000 i 0.0450 0.0000 0.0000 0.0000 0.0674 --- 0.2556 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9845 0.0074 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7289 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2556 --- 0.0000 0.0000 8. Br t 0.0000 0.0000 0.0000 0.0000 1.0173 0.0000 0.0000 2.9768 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9541 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0632 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9845 0.0000 0.0000 0.0000 0.0000 0.0074 c 0.0000 0.0000 0.0000 0.7289 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2556 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.9852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 ---- ------ ------ ------ 1. C t 0.0000 0.0000 0.9852 c 0.0000 0.0000 0.7412 i 0.0000 0.0000 0.2439 2. C t 0.0000 0.9857 0.0000 c 0.0000 0.7434 0.0000 i 0.0000 0.2422 0.0000 3. C t 0.9852 0.0000 0.0000 c 0.7412 0.0000 0.0000 i 0.2439 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 8. Br t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 10. H t 0.0069 0.0000 0.0000 c --- 0.0000 0.0000 i --- 0.0000 0.0000 11. H t 0.0000 0.0070 0.0000 c 0.0000 --- 0.0000 i 0.0000 --- 0.0000 12. H t 0.0000 0.0000 0.0069 c 0.0000 0.0000 --- i 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9281 3.6038 0.3243 2. C 3.9356 3.6226 0.3130 3. C 3.9281 3.6038 0.3243 4. C 3.9142 3.5463 0.3679 5. C 3.9408 3.7428 0.1980 6. C 3.9142 3.5463 0.3679 7. H 0.9845 0.7289 0.2556 8. Br 1.0173 0.9541 0.0632 9. H 0.9845 0.7289 0.2556 10. H 0.9852 0.7412 0.2439 11. H 0.9857 0.7434 0.2422 12. H 0.9852 0.7412 0.2439 $NRTSTR STR ! Wgt = 36.62% LONE 8 3 END BOND D 1 2 S 1 6 S 1 12 S 2 3 S 2 11 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 END END STR ! Wgt = 36.62% LONE 8 3 END BOND S 1 2 D 1 6 S 1 12 D 2 3 S 2 11 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 END END $END Maximum scratch memory used by NBO was 2320887 words Maximum scratch memory used by G09NBO was 95026 words Read Unf file /scratch/webmo-13362/53958/Gau-3944.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H5Br NAtoms= 12 NBasis= 130 NBsUse= 130 ICharg= 0 Multip= 1 NE= 76 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 12 LenBuf= 4000 N= 12 0 0 0 0 Recovered energy= -2803.35368032 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\C6H5Br1\BESSELMAN\07-Jan-2017 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C6H5Br\\0,1\C\C,1,1.396160755\C,2,1.396160755,1,119.7907604\C,3,1.39 6165714,2,120.4314478,1,0.,0\C,4,1.393752379,3,118.9438103,2,0.,0\C,1, 1.396165714,2,120.4314478,3,0.,0\H,6,1.084769163,1,120.8962472,2,180., 0\Br,5,1.914267,6,119.2706383,1,180.,0\H,4,1.084769163,5,120.1599425,6 ,180.,0\H,3,1.086622294,4,119.3193167,5,180.,0\H,2,1.08623,1,120.10461 98,6,180.,0\H,1,1.086622294,2,120.2492355,3,180.,0\\Version=EM64L-G09R evD.01\State=1-A1\HF=-2803.3536803\RMSD=3.679e-09\Dipole=-0.6199578,0. ,0.3594438\Quadrupole=1.91323,-4.0278024,2.1145724,0.,0.1758476,0.\PG= C02V [C2(H1C1C1Br1),SGV(C4H4)]\\@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 0 minutes 55.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 7 09:19:24 2017.