Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/339289/Gau-13411.inp" -scrdir="/scratch/webmo-13362/339289/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13412. 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 22-Feb-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=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=2/1,7; 99/5=1,9=1/99; --------------------- benzyl bromide cation --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 Br 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.38897 B2 1.43626 B3 1.38001 B4 1.40548 B5 1.41077 B6 1.37692 B7 1.08494 B8 1.08483 B9 1.08659 B10 1.08474 B11 1.08621 B12 1.82834 B13 1.0871 A1 116.85675 A2 119.96043 A3 119.37597 A4 121.67648 A5 119.79738 A6 120.97868 A7 119.8347 A8 119.22208 A9 120.46866 A10 119.43586 A11 126.28203 A12 120.07533 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 180. D11 0. 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 1.388967 3 6 0 1.281347 0.000000 2.037815 4 6 0 1.356065 0.000000 3.415799 5 6 0 0.170430 0.000000 4.170540 6 6 0 -1.099244 0.000000 3.555556 7 6 0 -1.194179 0.000000 2.181913 8 1 0 -2.160649 0.000000 1.688937 9 1 0 -1.995195 0.000000 4.167223 10 1 0 0.232175 0.000000 5.255379 11 1 0 2.319421 0.000000 3.914409 12 1 0 2.184946 0.000000 1.435021 13 35 0 -1.473848 0.000000 -1.081937 14 1 0 0.940737 0.000000 -0.544785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388967 0.000000 3 C 2.407185 1.436264 0.000000 4 C 3.675132 2.438639 1.380008 0.000000 5 C 4.174021 2.786790 2.404715 1.405476 0.000000 6 C 3.721601 2.429495 2.823252 2.459283 1.410772 7 C 2.487330 1.433467 2.479716 2.833058 2.411803 8 H 2.742428 2.181373 3.459632 3.917822 3.404744 9 H 4.620233 3.420454 3.907698 3.434469 2.165627 10 H 5.260505 3.873377 3.384299 2.155732 1.086595 11 H 4.549979 3.428931 2.144575 1.084743 2.164201 12 H 2.614054 2.185432 1.086210 2.147214 3.397255 13 Br 1.828337 2.877081 4.162205 5.313948 5.503832 14 H 1.087095 2.150438 2.604965 3.982302 4.777831 6 7 8 9 10 6 C 0.000000 7 C 1.376919 0.000000 8 H 2.147288 1.084938 0.000000 9 H 1.084833 2.140813 2.483803 0.000000 10 H 2.159184 3.388315 4.294778 2.478964 0.000000 11 H 3.437448 3.917515 5.002374 4.322016 2.480886 12 H 3.909294 3.460684 4.353007 4.993847 4.290507 13 Br 4.652598 3.275810 2.854723 5.274987 6.562933 14 H 4.579773 3.463055 3.822055 5.551821 5.843284 11 12 13 14 11 H 0.000000 12 H 2.483032 0.000000 13 Br 6.273146 4.440929 0.000000 14 H 4.667460 2.338309 2.473611 0.000000 Stoichiometry C7H6Br(1+) Framework group CS[SG(C7H6Br)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094181 -0.137100 0.000000 2 6 0 0.000000 0.718468 0.000000 3 6 0 -0.278136 2.127544 0.000000 4 6 0 0.761369 3.035207 0.000000 5 6 0 2.086249 2.566105 0.000000 6 6 0 2.383872 1.187084 0.000000 7 6 0 1.360240 0.266169 0.000000 8 1 0 1.567211 -0.798844 0.000000 9 1 0 3.417605 0.858057 0.000000 10 1 0 2.902814 3.282980 0.000000 11 1 0 0.560753 4.101237 0.000000 12 1 0 -1.309591 2.468063 0.000000 13 35 0 -1.038641 -1.964593 0.000000 14 1 0 -2.102814 0.268407 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8027644 0.6509425 0.5732474 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 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 **** 8 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 **** 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 **** 13 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 **** 14 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 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 503.0100531728 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 147 RedAO= T EigKep= 7.14D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 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 (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (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') 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2841.77211580 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -483.12357 -62.08537 -56.60643 -56.60300 -56.60189 Alpha occ. eigenvalues -- -10.48558 -10.41483 -10.40583 -10.40404 -10.40074 Alpha occ. eigenvalues -- -10.38238 -10.38173 -8.79726 -6.75094 -6.74049 Alpha occ. eigenvalues -- -6.73619 -2.86714 -2.86469 -2.86132 -2.85295 Alpha occ. eigenvalues -- -2.85267 -1.07130 -1.02700 -0.95812 -0.94531 Alpha occ. eigenvalues -- -0.85964 -0.80207 -0.76936 -0.70997 -0.67385 Alpha occ. eigenvalues -- -0.65676 -0.62024 -0.61644 -0.60118 -0.58090 Alpha occ. eigenvalues -- -0.54911 -0.53385 -0.52545 -0.47965 -0.45877 Alpha occ. eigenvalues -- -0.44830 Alpha virt. eigenvalues -- -0.31618 -0.18924 -0.16999 -0.16140 -0.07330 Alpha virt. eigenvalues -- -0.05573 -0.03093 -0.01777 -0.00624 0.01704 Alpha virt. eigenvalues -- 0.03052 0.06250 0.09896 0.12094 0.12617 Alpha virt. eigenvalues -- 0.14139 0.15139 0.24286 0.26861 0.27729 Alpha virt. eigenvalues -- 0.27921 0.29037 0.30379 0.31855 0.33985 Alpha virt. eigenvalues -- 0.34714 0.35121 0.36602 0.38568 0.38875 Alpha virt. eigenvalues -- 0.40865 0.41753 0.42538 0.43176 0.44002 Alpha virt. eigenvalues -- 0.46494 0.49720 0.53776 0.56835 0.58292 Alpha virt. eigenvalues -- 0.62164 0.65141 0.65994 0.67179 0.68778 Alpha virt. eigenvalues -- 0.69741 0.70545 0.73752 0.76609 0.80144 Alpha virt. eigenvalues -- 0.81166 0.81907 0.90819 0.94416 0.96705 Alpha virt. eigenvalues -- 0.99305 1.04952 1.07462 1.13393 1.21695 Alpha virt. eigenvalues -- 1.23918 1.24858 1.26413 1.27969 1.29638 Alpha virt. eigenvalues -- 1.30557 1.39002 1.52889 1.56576 1.58736 Alpha virt. eigenvalues -- 1.66915 1.69829 1.72297 1.74259 1.76732 Alpha virt. eigenvalues -- 1.77427 1.84733 1.86592 1.95455 1.96003 Alpha virt. eigenvalues -- 1.98162 2.01792 2.08190 2.08907 2.11973 Alpha virt. eigenvalues -- 2.17974 2.21862 2.38743 2.40192 2.43689 Alpha virt. eigenvalues -- 2.51080 2.54417 2.54709 2.60457 2.68611 Alpha virt. eigenvalues -- 2.88145 3.19353 3.84590 3.88818 3.92507 Alpha virt. eigenvalues -- 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0.00000 0.00000 0.01814 142 12ZZ 0.04840 0.00000 0.00000 0.00000 0.01920 143 12XY 0.00000 0.00854 0.00000 0.00000 0.00000 144 12XZ 0.00000 0.00000 0.00801 0.00000 0.00000 145 12YZ 0.00000 0.00000 0.00000 0.00816 0.00000 146 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 147 2S 0.00002 0.00000 0.00000 0.00000 0.00014 141 142 143 144 145 141 12YY 0.07393 142 12ZZ 0.01860 0.06014 143 12XY 0.00000 0.00000 0.00327 144 12XZ 0.00000 0.00000 0.00000 0.00089 145 12YZ 0.00000 0.00000 0.00000 0.00000 0.00559 146 14 H 1S -0.00024 -0.00001 0.00038 0.00000 0.00000 147 2S -0.00210 -0.00009 0.00052 0.00000 0.00000 146 147 146 14 H 1S 0.21186 147 2S 0.07965 0.08864 Gross orbital populations: 1 1 1 C 1S 1.99203 2 2S 0.74935 3 2PX 0.82214 4 2PY 0.66916 5 2PZ 0.43983 6 3S 0.61202 7 3PX 0.29876 8 3PY 0.20936 9 3PZ 0.33563 10 4XX 0.01419 11 4YY 0.00760 12 4ZZ -0.02456 13 4XY 0.01385 14 4XZ 0.00294 15 4YZ 0.00679 16 2 C 1S 1.99187 17 2S 0.71776 18 2PX 0.76108 19 2PY 0.75324 20 2PZ 0.58948 21 3S 0.43851 22 3PX 0.06257 23 3PY 0.10774 24 3PZ 0.39660 25 4XX 0.00420 26 4YY 0.00233 27 4ZZ -0.02338 28 4XY 0.01462 29 4XZ 0.00501 30 4YZ 0.00490 31 3 C 1S 1.99197 32 2S 0.72696 33 2PX 0.78674 34 2PY 0.75332 35 2PZ 0.50245 36 3S 0.53059 37 3PX 0.26515 38 3PY 0.19149 39 3PZ 0.36755 40 4XX 0.01448 41 4YY 0.00257 42 4ZZ -0.02452 43 4XY 0.01082 44 4XZ 0.00282 45 4YZ 0.00543 46 4 C 1S 1.99189 47 2S 0.71588 48 2PX 0.75453 49 2PY 0.77697 50 2PZ 0.55315 51 3S 0.51890 52 3PX 0.14916 53 3PY 0.25279 54 3PZ 0.39383 55 4XX 0.00087 56 4YY 0.01486 57 4ZZ -0.02403 58 4XY 0.01193 59 4XZ 0.00362 60 4YZ 0.00276 61 5 C 1S 1.99200 62 2S 0.73361 63 2PX 0.78422 64 2PY 0.78046 65 2PZ 0.46097 66 3S 0.54439 67 3PX 0.22363 68 3PY 0.21139 69 3PZ 0.33542 70 4XX 0.00714 71 4YY 0.00529 72 4ZZ -0.02432 73 4XY 0.01485 74 4XZ 0.00389 75 4YZ 0.00427 76 6 C 1S 1.99189 77 2S 0.71654 78 2PX 0.77852 79 2PY 0.75470 80 2PZ 0.54817 81 3S 0.52193 82 3PX 0.25067 83 3PY 0.15227 84 3PZ 0.39184 85 4XX 0.01381 86 4YY 0.00159 87 4ZZ -0.02405 88 4XY 0.01228 89 4XZ 0.00290 90 4YZ 0.00360 91 7 C 1S 1.99196 92 2S 0.72422 93 2PX 0.75473 94 2PY 0.78765 95 2PZ 0.51026 96 3S 0.52774 97 3PX 0.19239 98 3PY 0.25716 99 3PZ 0.36276 100 4XX 0.00192 101 4YY 0.01556 102 4ZZ -0.02443 103 4XY 0.01043 104 4XZ 0.00539 105 4YZ 0.00256 106 8 H 1S 0.52336 107 2S 0.26093 108 9 H 1S 0.52311 109 2S 0.26079 110 10 H 1S 0.52355 111 2S 0.25224 112 11 H 1S 0.52277 113 2S 0.26068 114 12 H 1S 0.52445 115 2S 0.26287 116 13 Br 1S 2.00260 117 2S 2.18324 118 3S 0.74373 119 4S 1.67126 120 5S 1.22867 121 6S 0.75268 122 7PX 1.99749 123 7PY 1.99636 124 7PZ 1.99729 125 8PX 1.99453 126 8PY 1.99109 127 8PZ 1.99348 128 9PX 1.10640 129 9PY 0.75457 130 9PZ 0.97881 131 10PX 0.84705 132 10PY 0.36760 133 10PZ 0.76978 134 11XX 1.05537 135 11YY 1.05485 136 11ZZ 1.05610 137 11XY 1.99063 138 11XZ 1.99113 139 11YZ 1.99077 140 12XX 0.05788 141 12YY 0.12645 142 12ZZ 0.06209 143 12XY 0.02053 144 12XZ 0.00897 145 12YZ 0.02493 146 14 H 1S 0.51795 147 2S 0.21628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130805 0.414904 -0.034977 0.006070 0.000149 0.007480 2 C 0.414904 4.733285 0.450380 -0.023574 -0.028233 -0.019927 3 C -0.034977 0.450380 4.955583 0.537707 -0.033251 -0.037565 4 C 0.006070 -0.023574 0.537707 4.839163 0.516384 -0.029072 5 C 0.000149 -0.028233 -0.033251 0.516384 4.845479 0.506228 6 C 0.007480 -0.019927 -0.037565 -0.029072 0.506228 4.847764 7 C -0.059270 0.476968 -0.049607 -0.035285 -0.033525 0.536999 8 H -0.010639 -0.039421 0.004153 0.000092 0.004001 -0.031211 9 H -0.000162 0.003020 0.000540 0.003538 -0.034169 0.366909 10 H 0.000002 0.000462 0.004373 -0.035116 0.363839 -0.035169 11 H -0.000167 0.003120 -0.032210 0.367043 -0.033775 0.003571 12 H -0.005440 -0.045601 0.363011 -0.029879 0.004066 0.000115 13 Br 0.346404 -0.058534 0.003933 -0.000162 0.000001 0.000655 14 H 0.353916 -0.040309 -0.004239 0.000186 0.000003 -0.000110 7 8 9 10 11 12 1 C -0.059270 -0.010639 -0.000162 0.000002 -0.000167 -0.005440 2 C 0.476968 -0.039421 0.003020 0.000462 0.003120 -0.045601 3 C -0.049607 0.004153 0.000540 0.004373 -0.032210 0.363011 4 C -0.035285 0.000092 0.003538 -0.035116 0.367043 -0.029879 5 C -0.033525 0.004001 -0.034169 0.363839 -0.033775 0.004066 6 C 0.536999 -0.031211 0.366909 -0.035169 0.003571 0.000115 7 C 4.948574 0.361836 -0.031893 0.004293 0.000476 0.003845 8 H 0.361836 0.488947 -0.003836 -0.000121 0.000011 -0.000091 9 H -0.031893 -0.003836 0.484095 -0.004052 -0.000109 0.000012 10 H 0.004293 -0.000121 -0.004052 0.481468 -0.004061 -0.000127 11 H 0.000476 0.000011 -0.000109 -0.004061 0.483599 -0.004045 12 H 0.003845 -0.000091 0.000012 -0.000127 -0.004045 0.495815 13 Br -0.007516 0.010470 0.000004 0.000000 0.000002 0.000082 14 H 0.004406 0.000097 0.000002 0.000000 -0.000009 0.005550 13 14 1 C 0.346404 0.353916 2 C -0.058534 -0.040309 3 C 0.003933 -0.004239 4 C -0.000162 0.000186 5 C 0.000001 0.000003 6 C 0.000655 -0.000110 7 C -0.007516 0.004406 8 H 0.010470 0.000097 9 H 0.000004 0.000002 10 H 0.000000 0.000000 11 H 0.000002 -0.000009 12 H 0.000082 0.005550 13 Br 34.566057 -0.045067 14 H -0.045067 0.459807 Mulliken charges: 1 1 C -0.149075 2 C 0.173460 3 C -0.127830 4 C -0.117096 5 C -0.077197 6 C -0.116666 7 C -0.120301 8 H 0.215714 9 H 0.216102 10 H 0.224208 11 H 0.216555 12 H 0.212688 13 Br 0.183671 14 H 0.265767 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116693 2 C 0.173460 3 C 0.084858 4 C 0.099459 5 C 0.147011 6 C 0.099436 7 C 0.095413 13 Br 0.183671 Electronic spatial extent (au): = 1711.9880 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2877 Y= 3.8721 Z= 0.0000 Tot= 4.0806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9597 YY= -29.4309 ZZ= -58.2038 XY= 8.4472 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5717 YY= 12.1006 ZZ= -16.6723 XY= 8.4472 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5530 YYY= -14.6372 ZZZ= 0.0000 XYY= 5.7666 XXY= 4.5253 XXZ= 0.0000 XZZ= -13.6123 YZZ= -25.2738 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -537.2602 YYYY= -926.9163 ZZZZ= -59.3159 XXXY= -213.5463 XXXZ= 0.0000 YYYX= -178.0774 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -240.4659 XXZZ= -130.2682 YYZZ= -227.3384 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -96.0206 N-N= 5.030100531728D+02 E-N=-7.748186310523D+03 KE= 2.823404935788D+03 Symmetry A' KE= 2.440086228136D+03 Symmetry A" KE= 3.833187076526D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -483.123573 583.633572 2 O -62.085367 119.601640 3 O -56.606426 117.112172 4 O -56.602999 117.148358 5 O -56.601893 117.143609 6 O -10.485575 15.884356 7 O -10.414835 15.879834 8 O -10.405832 15.881117 9 O -10.404043 15.881445 10 O -10.400739 15.880711 11 O -10.382384 15.880295 12 O -10.381729 15.880153 13 O -8.797260 27.622180 14 O -6.750942 26.123129 15 O -6.740490 26.149020 16 O -6.736192 26.149344 17 O -2.867137 21.382479 18 O -2.864693 21.397581 19 O -2.861321 21.395449 20 O -2.852949 21.406930 21 O -2.852675 21.405848 22 O -1.071297 1.749427 23 O -1.027003 2.364810 24 O -0.958118 2.216448 25 O -0.945309 1.694876 26 O -0.859638 1.955208 27 O -0.802073 1.455872 28 O -0.769362 1.686465 29 O -0.709969 1.114508 30 O -0.673850 1.409263 31 O -0.656762 1.681554 32 O -0.620241 1.284429 33 O -0.616436 1.272609 34 O -0.601181 1.941494 35 O -0.580905 1.085619 36 O -0.549110 1.485153 37 O -0.533849 1.452904 38 O -0.525448 1.667621 39 O -0.479647 2.540763 40 O -0.458773 1.648280 41 O -0.448304 1.155944 42 V -0.316183 1.519588 43 V -0.189244 1.378401 44 V -0.169991 1.536117 45 V -0.161400 2.600675 46 V -0.073301 1.008282 47 V -0.055728 1.041245 48 V -0.030934 1.732393 49 V -0.017769 1.174613 50 V -0.006238 1.210826 51 V 0.017042 1.229500 52 V 0.030521 1.350331 53 V 0.062503 1.755795 54 V 0.098962 1.524981 55 V 0.120943 1.555568 56 V 0.126174 1.569628 57 V 0.141389 1.725160 58 V 0.151387 1.768487 59 V 0.242858 1.769440 60 V 0.268605 2.077815 61 V 0.277294 2.350327 62 V 0.279211 2.698551 63 V 0.290371 2.513075 64 V 0.303791 2.574043 65 V 0.318552 2.551432 66 V 0.339849 2.605016 67 V 0.347145 2.293582 68 V 0.351212 2.301091 69 V 0.366020 2.297809 70 V 0.385675 1.988098 71 V 0.388746 2.134853 72 V 0.408652 2.365923 73 V 0.417532 2.413116 74 V 0.425377 2.138763 75 V 0.431757 1.973805 76 V 0.440022 2.003140 77 V 0.464935 2.110482 78 V 0.497200 2.251459 79 V 0.537762 2.183799 80 V 0.568354 2.644206 81 V 0.582923 2.170197 82 V 0.621636 2.546364 83 V 0.651408 2.479224 84 V 0.659940 2.711758 85 V 0.671787 2.619729 86 V 0.687784 2.689992 87 V 0.697410 2.688029 88 V 0.705446 2.476722 89 V 0.737517 2.512902 90 V 0.766091 2.546756 91 V 0.801445 2.527810 92 V 0.811656 2.469621 93 V 0.819073 2.478034 94 V 0.908189 2.119637 95 V 0.944159 2.347867 96 V 0.967049 2.422287 97 V 0.993050 2.306730 98 V 1.049524 2.390755 99 V 1.074619 2.510380 100 V 1.133932 2.525197 101 V 1.216952 2.655618 102 V 1.239181 2.605116 103 V 1.248580 2.566247 104 V 1.264128 2.639322 105 V 1.279688 2.689462 106 V 1.296376 2.674690 107 V 1.305567 2.685696 108 V 1.390018 6.389698 109 V 1.528887 2.977871 110 V 1.565760 3.038295 111 V 1.587360 3.209944 112 V 1.669149 3.241787 113 V 1.698292 3.071233 114 V 1.722965 3.103108 115 V 1.742594 3.429970 116 V 1.767317 3.485933 117 V 1.774271 3.498629 118 V 1.847331 3.544066 119 V 1.865921 3.582593 120 V 1.954549 3.583327 121 V 1.960028 3.353580 122 V 1.981621 3.654735 123 V 2.017916 3.423652 124 V 2.081903 3.540870 125 V 2.089072 3.884505 126 V 2.119727 3.566427 127 V 2.179745 3.856498 128 V 2.218620 3.703036 129 V 2.387427 4.219847 130 V 2.401925 4.088989 131 V 2.436886 3.913552 132 V 2.510797 4.365361 133 V 2.544172 4.550154 134 V 2.547087 4.498472 135 V 2.604571 4.567240 136 V 2.686109 4.607082 137 V 2.881449 4.967511 138 V 3.193527 5.208106 139 V 3.845901 10.150806 140 V 3.888177 10.178431 141 V 3.925070 10.173148 142 V 3.940349 10.138558 143 V 4.125816 10.128599 144 V 4.183577 10.138660 145 V 4.489770 10.411722 146 V 8.402388 33.282395 147 V 72.754188 336.552656 Total kinetic energy from orbitals= 2.823404935788D+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: benzyl bromide cation Storage needed: 65679 in NPA, 87103 in NBO ( 33553340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99888 -10.36385 2 C 1 S Val( 2S) 1.08925 -0.51952 3 C 1 S Ryd( 3S) 0.00083 0.81360 4 C 1 S Ryd( 4S) 0.00004 3.80899 5 C 1 px Val( 2p) 1.20715 -0.30410 6 C 1 px Ryd( 3p) 0.00576 0.51404 7 C 1 py Val( 2p) 1.01065 -0.38343 8 C 1 py Ryd( 3p) 0.00541 0.62009 9 C 1 pz Val( 2p) 0.78507 -0.36343 10 C 1 pz Ryd( 3p) 0.00127 0.38140 11 C 1 dxy Ryd( 3d) 0.00122 2.02730 12 C 1 dxz Ryd( 3d) 0.00043 1.56395 13 C 1 dyz Ryd( 3d) 0.00122 1.55932 14 C 1 dx2y2 Ryd( 3d) 0.00154 1.98847 15 C 1 dz2 Ryd( 3d) 0.00077 1.88255 16 C 2 S Cor( 1S) 1.99893 -10.26204 17 C 2 S Val( 2S) 0.89881 -0.36235 18 C 2 S Ryd( 3S) 0.00101 0.76662 19 C 2 S Ryd( 4S) 0.00009 4.01609 20 C 2 px Val( 2p) 1.11584 -0.28115 21 C 2 px Ryd( 3p) 0.00460 0.91920 22 C 2 py Val( 2p) 1.10214 -0.27549 23 C 2 py Ryd( 3p) 0.00661 0.87835 24 C 2 pz Val( 2p) 1.03204 -0.31280 25 C 2 pz Ryd( 3p) 0.00052 0.49089 26 C 2 dxy Ryd( 3d) 0.00079 2.26650 27 C 2 dxz Ryd( 3d) 0.00052 1.71064 28 C 2 dyz Ryd( 3d) 0.00049 1.69366 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.27912 30 C 2 dz2 Ryd( 3d) 0.00036 2.11505 31 C 3 S Cor( 1S) 1.99907 -10.25928 32 C 3 S Val( 2S) 0.97525 -0.37600 33 C 3 S Ryd( 3S) 0.00061 0.99698 34 C 3 S Ryd( 4S) 0.00004 3.85454 35 C 3 px Val( 2p) 1.20850 -0.25649 36 C 3 px Ryd( 3p) 0.00541 0.91502 37 C 3 py Val( 2p) 1.03569 -0.22740 38 C 3 py Ryd( 3p) 0.00395 0.57960 39 C 3 pz Val( 2p) 0.86103 -0.29877 40 C 3 pz Ryd( 3p) 0.00042 0.43490 41 C 3 dxy Ryd( 3d) 0.00069 2.21986 42 C 3 dxz Ryd( 3d) 0.00044 1.61415 43 C 3 dyz Ryd( 3d) 0.00046 1.71748 44 C 3 dx2y2 Ryd( 3d) 0.00089 2.16555 45 C 3 dz2 Ryd( 3d) 0.00044 2.09863 46 C 4 S Cor( 1S) 1.99910 -10.23635 47 C 4 S Val( 2S) 0.97911 -0.36593 48 C 4 S Ryd( 3S) 0.00073 1.03528 49 C 4 S Ryd( 4S) 0.00003 3.80262 50 C 4 px Val( 2p) 1.05734 -0.22449 51 C 4 px Ryd( 3p) 0.00497 0.53663 52 C 4 py Val( 2p) 1.22218 -0.24417 53 C 4 py Ryd( 3p) 0.00582 0.93225 54 C 4 pz Val( 2p) 0.96544 -0.28707 55 C 4 pz Ryd( 3p) 0.00036 0.44647 56 C 4 dxy Ryd( 3d) 0.00072 2.20941 57 C 4 dxz Ryd( 3d) 0.00029 1.74902 58 C 4 dyz Ryd( 3d) 0.00051 1.61733 59 C 4 dx2y2 Ryd( 3d) 0.00079 2.18382 60 C 4 dz2 Ryd( 3d) 0.00042 2.10068 61 C 5 S Cor( 1S) 1.99914 -10.26069 62 C 5 S Val( 2S) 0.99717 -0.38595 63 C 5 S Ryd( 3S) 0.00050 1.02328 64 C 5 S Ryd( 4S) 0.00003 3.81208 65 C 5 px Val( 2p) 1.14368 -0.23552 66 C 5 px Ryd( 3p) 0.00493 0.76365 67 C 5 py Val( 2p) 1.12055 -0.23206 68 C 5 py Ryd( 3p) 0.00471 0.71074 69 C 5 pz Val( 2p) 0.79435 -0.28981 70 C 5 pz Ryd( 3p) 0.00018 0.44373 71 C 5 dxy Ryd( 3d) 0.00096 2.17360 72 C 5 dxz Ryd( 3d) 0.00048 1.65338 73 C 5 dyz Ryd( 3d) 0.00048 1.67083 74 C 5 dx2y2 Ryd( 3d) 0.00070 2.17790 75 C 5 dz2 Ryd( 3d) 0.00044 2.06382 76 C 6 S Cor( 1S) 1.99911 -10.23742 77 C 6 S Val( 2S) 0.98013 -0.36638 78 C 6 S Ryd( 3S) 0.00072 1.03764 79 C 6 S Ryd( 4S) 0.00003 3.80062 80 C 6 px Val( 2p) 1.21234 -0.24204 81 C 6 px Ryd( 3p) 0.00580 0.90593 82 C 6 py Val( 2p) 1.06598 -0.22496 83 C 6 py Ryd( 3p) 0.00494 0.56585 84 C 6 pz Val( 2p) 0.95676 -0.28677 85 C 6 pz Ryd( 3p) 0.00032 0.44698 86 C 6 dxy Ryd( 3d) 0.00073 2.20333 87 C 6 dxz Ryd( 3d) 0.00051 1.62706 88 C 6 dyz Ryd( 3d) 0.00031 1.73848 89 C 6 dx2y2 Ryd( 3d) 0.00079 2.18979 90 C 6 dz2 Ryd( 3d) 0.00043 2.09517 91 C 7 S Cor( 1S) 1.99906 -10.25298 92 C 7 S Val( 2S) 0.97263 -0.36984 93 C 7 S Ryd( 3S) 0.00062 1.01423 94 C 7 S Ryd( 4S) 0.00004 3.84344 95 C 7 px Val( 2p) 1.03531 -0.22243 96 C 7 px Ryd( 3p) 0.00430 0.55074 97 C 7 py Val( 2p) 1.21836 -0.25436 98 C 7 py Ryd( 3p) 0.00519 0.94074 99 C 7 pz Val( 2p) 0.86773 -0.29489 100 C 7 pz Ryd( 3p) 0.00047 0.44050 101 C 7 dxy Ryd( 3d) 0.00064 2.22592 102 C 7 dxz Ryd( 3d) 0.00044 1.73349 103 C 7 dyz Ryd( 3d) 0.00043 1.61018 104 C 7 dx2y2 Ryd( 3d) 0.00091 2.17491 105 C 7 dz2 Ryd( 3d) 0.00043 2.11223 106 H 8 S Val( 1S) 0.72628 -0.07118 107 H 8 S Ryd( 2S) 0.00137 0.41817 108 H 9 S Val( 1S) 0.71742 -0.04716 109 H 9 S Ryd( 2S) 0.00064 0.40793 110 H 10 S Val( 1S) 0.72194 -0.05507 111 H 10 S Ryd( 2S) 0.00065 0.40553 112 H 11 S Val( 1S) 0.71652 -0.04730 113 H 11 S Ryd( 2S) 0.00064 0.40738 114 H 12 S Val( 1S) 0.72986 -0.07523 115 H 12 S Ryd( 2S) 0.00091 0.40396 116 Br 13 S Cor( 1S) 2.00000 -476.93747 117 Br 13 S Cor( 2S) 1.99997 -66.62109 118 Br 13 S Cor( 3S) 1.99974 -10.06254 119 Br 13 S Val( 4S) 1.85461 -1.21773 120 Br 13 S Ryd( 5S) 0.00443 0.26567 121 Br 13 S Ryd( 6S) 0.00003 1.35650 122 Br 13 S Ryd( 8S) 0.00000 52.37316 123 Br 13 S Ryd( 7S) 0.00000 28.64038 124 Br 13 px Cor( 2p) 2.00000 -56.56287 125 Br 13 px Cor( 3p) 1.99998 -6.76876 126 Br 13 px Val( 4p) 1.96343 -0.48339 127 Br 13 px Ryd( 5p) 0.00182 0.38296 128 Br 13 py Cor( 2p) 1.99998 -56.56661 129 Br 13 py Cor( 3p) 1.99982 -6.77953 130 Br 13 py Val( 4p) 1.10340 -0.42829 131 Br 13 py Ryd( 5p) 0.00448 0.31765 132 Br 13 pz Cor( 2p) 2.00000 -56.56406 133 Br 13 pz Cor( 3p) 1.99994 -6.77305 134 Br 13 pz Val( 4p) 1.72222 -0.48057 135 Br 13 pz Ryd( 5p) 0.00090 0.34325 136 Br 13 dxy Cor( 3d) 1.99994 -2.86114 137 Br 13 dxy Ryd( 4d) 0.00131 0.61282 138 Br 13 dxz Cor( 3d) 2.00000 -2.85295 139 Br 13 dxz Ryd( 4d) 0.00004 0.28239 140 Br 13 dyz Cor( 3d) 1.99991 -2.86453 141 Br 13 dyz Ryd( 4d) 0.00398 0.38770 142 Br 13 dx2y2 Cor( 3d) 1.99974 -2.86101 143 Br 13 dx2y2 Ryd( 4d) 0.00264 0.76155 144 Br 13 dz2 Cor( 3d) 1.99991 -2.85791 145 Br 13 dz2 Ryd( 4d) 0.00086 0.49391 146 H 14 S Val( 1S) 0.71162 -0.09119 147 H 14 S Ryd( 2S) 0.00170 0.39368 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 WARNING: Population inversion found on atom Br 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.10949 1.99888 4.09211 0.01850 6.10949 C 2 -0.16340 1.99893 4.14883 0.01564 6.16340 C 3 -0.09291 1.99907 4.08048 0.01337 6.09291 C 4 -0.23780 1.99910 4.22407 0.01464 6.23780 C 5 -0.06829 1.99914 4.05575 0.01340 6.06829 C 6 -0.22890 1.99911 4.21521 0.01458 6.22890 C 7 -0.10657 1.99906 4.09403 0.01348 6.10657 H 8 0.27234 0.00000 0.72628 0.00137 0.72766 H 9 0.28195 0.00000 0.71742 0.00064 0.71805 H 10 0.27741 0.00000 0.72194 0.00065 0.72259 H 11 0.28284 0.00000 0.71652 0.00064 0.71716 H 12 0.26923 0.00000 0.72986 0.00091 0.73077 Br 13 0.33692 27.99893 6.64366 0.02049 34.66308 H 14 0.28667 0.00000 0.71162 0.00170 0.71333 ======================================================================= * Total * 1.00000 41.99222 39.87778 0.13000 82.00000 Natural Population -------------------------------------------------------- Core 41.99222 ( 99.9815% of 42) Valence 39.87778 ( 99.6944% of 40) Natural Minimal Basis 81.87000 ( 99.8415% of 82) Natural Rydberg Basis 0.13000 ( 0.1585% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.00)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.90)2p( 3.25)3p( 0.01) C 3 [core]2S( 0.98)2p( 3.11)3p( 0.01) C 4 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 5 [core]2S( 1.00)2p( 3.06)3p( 0.01) C 6 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 7 [core]2S( 0.97)2p( 3.12)3p( 0.01) H 8 1S( 0.73) H 9 1S( 0.72) H 10 1S( 0.72) H 11 1S( 0.72) H 12 1S( 0.73) Br 13 [core]4S( 1.85)4p( 4.79)4d( 0.01)5p( 0.01) H 14 1S( 0.71) 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 78.64269 3.35731 21 15 0 5 3 4 0.55 2(2) 1.90 78.64269 3.35731 21 15 0 5 3 4 0.55 3(1) 1.80 78.64269 3.35731 21 15 0 5 3 4 0.55 4(2) 1.80 78.64269 3.35731 21 15 0 5 3 4 0.55 5(1) 1.70 78.38100 3.61900 21 14 0 6 3 4 0.55 6(2) 1.70 78.38100 3.61900 21 14 0 6 3 4 0.55 7(1) 1.60 79.75012 2.24988 21 16 0 4 1 4 0.44 8(2) 1.60 79.75012 2.24988 21 16 0 4 1 4 0.44 9(1) 1.50 80.30844 1.69156 21 17 0 3 0 4 0.38 10(2) 1.50 80.17447 1.82553 21 17 0 3 0 4 0.52 11(3) 1.50 80.30844 1.69156 21 17 0 3 0 4 0.38 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 41.99222 ( 99.981% of 42) Valence Lewis 38.31622 ( 95.791% of 40) ================== ============================ Total Lewis 80.30844 ( 97.937% of 82) ----------------------------------------------------- Valence non-Lewis 1.60696 ( 1.960% of 82) Rydberg non-Lewis 0.08461 ( 0.103% of 82) ================== ============================ Total non-Lewis 1.69156 ( 2.063% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98728) BD ( 1) C 1 - C 2 ( 48.84%) 0.6988* C 1 s( 41.33%)p 1.42( 58.62%)d 0.00( 0.05%) 0.0001 0.6427 -0.0138 0.0029 0.6391 0.0134 0.4212 0.0158 0.0000 0.0000 0.0162 0.0000 0.0000 0.0066 -0.0121 ( 51.16%) 0.7153* C 2 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.04%) 0.0000 0.5785 -0.0140 -0.0006 -0.6190 -0.0024 -0.5306 -0.0097 0.0000 0.0000 0.0160 0.0000 0.0000 0.0032 -0.0104 2. (1.59045) BD ( 2) C 1 - C 2 ( 40.94%) 0.6399* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0063 0.0000 0.0250 0.0079 0.0000 0.0000 ( 59.06%) 0.7685* C 2 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 0.9999 0.0048 0.0000 -0.0108 -0.0068 0.0000 0.0000 3. (1.99116) BD ( 1) C 1 -Br 13 ( 51.45%) 0.7173* C 1 s( 25.50%)p 2.92( 74.38%)d 0.00( 0.12%) -0.0001 0.5049 0.0048 -0.0029 0.0597 -0.0296 -0.8599 -0.0002 0.0000 0.0000 -0.0042 0.0000 0.0000 -0.0294 -0.0187 ( 48.55%) 0.6968*Br 13 s( 14.04%)p 6.10( 85.62%)d 0.02( 0.33%) 0.0000 0.0000 -0.0001 0.3692 -0.0640 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0209 -0.0041 0.0000 0.0001 0.9227 0.0659 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0506 0.0000 -0.0278 4. (1.98721) BD ( 1) C 1 - H 14 ( 64.76%) 0.8047* C 1 s( 33.13%)p 2.02( 66.81%)d 0.00( 0.06%) 0.0003 -0.5755 -0.0069 0.0004 0.7660 0.0034 -0.2848 0.0148 0.0000 0.0000 0.0141 0.0000 0.0000 -0.0146 0.0131 ( 35.24%) 0.5936* H 14 s(100.00%) -1.0000 -0.0058 5. (1.96880) BD ( 1) C 2 - C 3 ( 52.23%) 0.7227* C 2 s( 32.76%)p 2.05( 67.20%)d 0.00( 0.04%) -0.0004 0.5724 0.0056 -0.0001 -0.1551 -0.0065 0.8049 -0.0081 0.0000 0.0000 -0.0075 0.0000 0.0000 -0.0127 -0.0116 ( 47.77%) 0.6912* C 3 s( 32.87%)p 2.04( 67.09%)d 0.00( 0.05%) 0.0001 0.5733 -0.0040 0.0018 0.1441 -0.0170 -0.8061 -0.0088 0.0000 0.0000 -0.0088 0.0000 0.0000 -0.0158 -0.0124 6. (1.97586) BD ( 1) C 2 - C 7 ( 52.37%) 0.7236* C 2 s( 33.71%)p 1.97( 66.26%)d 0.00( 0.03%) -0.0002 0.5806 0.0054 0.0004 0.7696 -0.0098 -0.2648 -0.0080 0.0000 0.0000 -0.0092 0.0000 0.0000 0.0109 -0.0110 ( 47.63%) 0.6902* C 7 s( 32.61%)p 2.07( 67.34%)d 0.00( 0.05%) 0.0000 0.5710 -0.0050 0.0017 -0.7841 -0.0114 0.2412 -0.0171 0.0000 0.0000 -0.0125 0.0000 0.0000 0.0131 -0.0125 7. (1.98204) BD ( 1) C 3 - C 4 ( 50.49%) 0.7106* C 3 s( 36.26%)p 1.76( 63.70%)d 0.00( 0.04%) -0.0001 0.6021 -0.0116 0.0006 0.5922 -0.0118 0.5338 0.0353 0.0000 0.0000 0.0159 0.0000 0.0000 0.0056 -0.0108 ( 49.51%) 0.7036* C 4 s( 34.78%)p 1.87( 65.18%)d 0.00( 0.04%) 0.0000 0.5896 -0.0118 0.0002 -0.6173 -0.0356 -0.5188 0.0144 0.0000 0.0000 0.0175 0.0000 0.0000 -0.0012 -0.0115 8. (1.63813) BD ( 2) C 3 - C 4 ( 46.39%) 0.6811* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0039 0.0000 0.0234 0.0065 0.0000 0.0000 ( 53.61%) 0.7322* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0079 0.0000 -0.0035 -0.0234 0.0000 0.0000 9. (1.98181) BD ( 1) C 3 - H 12 ( 63.52%) 0.7970* C 3 s( 30.81%)p 2.24( 69.14%)d 0.00( 0.05%) 0.0003 -0.5549 -0.0121 0.0017 0.7919 -0.0193 -0.2526 -0.0086 0.0000 0.0000 0.0107 0.0000 0.0000 -0.0159 0.0122 ( 36.48%) 0.6040* H 12 s(100.00%) -1.0000 -0.0020 10. (1.98327) BD ( 1) C 4 - C 5 ( 50.09%) 0.7078* C 4 s( 33.88%)p 1.95( 66.08%)d 0.00( 0.04%) -0.0001 0.5820 -0.0076 0.0004 0.7704 0.0259 -0.2563 0.0283 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0112 -0.0116 ( 49.91%) 0.7064* C 5 s( 34.96%)p 1.86( 64.99%)d 0.00( 0.04%) 0.0000 0.5912 -0.0079 0.0007 -0.7574 -0.0020 0.2738 0.0361 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0153 -0.0113 11. (1.98016) BD ( 1) C 4 - H 11 ( 64.18%) 0.8011* C 4 s( 31.32%)p 2.19( 68.64%)d 0.00( 0.05%) -0.0003 0.5594 0.0148 -0.0004 -0.1510 0.0041 0.8144 -0.0191 0.0000 0.0000 -0.0065 0.0000 0.0000 -0.0165 -0.0117 ( 35.82%) 0.5985* H 11 s(100.00%) 1.0000 0.0017 12. (1.98330) BD ( 1) C 5 - C 6 ( 49.95%) 0.7067* C 5 s( 34.76%)p 1.88( 65.20%)d 0.00( 0.04%) 0.0000 0.5895 -0.0075 0.0007 0.1751 0.0356 -0.7874 -0.0063 0.0000 0.0000 -0.0048 0.0000 0.0000 -0.0170 -0.0114 ( 50.05%) 0.7075* C 6 s( 33.72%)p 1.96( 66.24%)d 0.00( 0.04%) -0.0001 0.5806 -0.0075 0.0003 -0.1581 0.0312 0.7975 0.0219 0.0000 0.0000 -0.0102 0.0000 0.0000 -0.0144 -0.0117 13. (1.98282) BD ( 1) C 5 - H 10 ( 63.91%) 0.7994* C 5 s( 30.24%)p 2.31( 69.71%)d 0.00( 0.05%) -0.0003 0.5498 0.0121 -0.0011 0.6274 -0.0141 0.5505 -0.0122 0.0000 0.0000 0.0194 0.0000 0.0000 0.0026 -0.0121 ( 36.09%) 0.6008* H 10 s(100.00%) 1.0000 0.0017 14. (1.98281) BD ( 1) C 6 - C 7 ( 49.53%) 0.7038* C 6 s( 35.04%)p 1.85( 64.92%)d 0.00( 0.04%) 0.0000 0.5918 -0.0114 0.0005 -0.5901 0.0104 -0.5472 -0.0371 0.0000 0.0000 0.0167 0.0000 0.0000 0.0054 -0.0114 ( 50.47%) 0.7104* C 7 s( 36.34%)p 1.75( 63.62%)d 0.00( 0.04%) 0.0000 0.6028 -0.0115 0.0004 0.6000 0.0333 0.5242 -0.0157 0.0000 0.0000 0.0168 0.0000 0.0000 -0.0019 -0.0106 15. (1.65434) BD ( 2) C 6 - C 7 ( 53.01%) 0.7281* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0084 0.0000 -0.0238 -0.0015 0.0000 0.0000 ( 46.99%) 0.6855* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0045 0.0000 0.0090 0.0230 0.0000 0.0000 16. (1.98073) BD ( 1) C 6 - H 9 ( 64.14%) 0.8009* C 6 s( 31.22%)p 2.20( 68.73%)d 0.00( 0.05%) -0.0003 0.5586 0.0144 -0.0006 0.7905 -0.0185 -0.2493 0.0058 0.0000 0.0000 -0.0103 0.0000 0.0000 0.0146 -0.0118 ( 35.86%) 0.5988* H 9 s(100.00%) 1.0000 0.0018 17. (1.98084) BD ( 1) C 7 - H 8 ( 63.76%) 0.7985* C 7 s( 30.99%)p 2.23( 68.96%)d 0.00( 0.05%) 0.0004 -0.5565 -0.0124 0.0014 -0.1537 -0.0097 0.8158 -0.0181 0.0000 0.0000 0.0063 0.0000 0.0000 0.0179 0.0120 ( 36.24%) 0.6020* H 8 s(100.00%) -1.0000 -0.0029 18. (1.99888) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 19. (1.99893) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99907) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99910) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 22. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99907) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR ( 1)Br 13 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 26. (1.99997) CR ( 2)Br 13 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 -0.0001 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 27. (1.99974) CR ( 3)Br 13 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 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 28. (2.00000) CR ( 4)Br 13 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 29. (1.99998) CR ( 5)Br 13 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 0.0001 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 30. (1.99997) CR ( 6)Br 13 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 31. (1.99982) CR ( 7)Br 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 32. (2.00000) CR ( 8)Br 13 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99993) CR ( 9)Br 13 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 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99994) CR (10)Br 13 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 0.0003 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 35. (2.00000) CR (11)Br 13 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 -0.0001 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99990) CR (12)Br 13 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 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 37. (1.99974) CR (13)Br 13 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 38. (1.99991) CR (14)Br 13 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 39. (0.79476) LP*( 1) C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0066 0.0000 -0.0168 -0.0140 0.0000 0.0000 40. (1.99453) LP ( 1)Br 13 s( 86.23%)p 0.16( 13.77%)d 0.00( 0.00%) 0.0000 -0.0001 0.0002 0.9285 0.0125 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0400 -0.0001 0.0000 -0.0002 -0.3688 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 0.0000 0.0041 41. (1.96533) LP ( 2)Br 13 s( 0.09%)p99.99( 99.88%)d 0.31( 0.03%) 0.0000 0.0000 0.0002 0.0293 -0.0067 -0.0006 0.0001 0.0001 0.0000 0.0001 -0.9986 0.0204 0.0000 -0.0001 -0.0348 0.0021 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0000 0.0035 42. (1.72537) LP ( 3)Br 13 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0010 0.9991 -0.0140 0.0000 0.0000 0.0001 -0.0001 -0.0014 0.0402 0.0000 0.0000 0.0000 0.0000 43. (0.00571) RY*( 1) C 1 s( 3.52%)p25.15( 88.55%)d 2.25( 7.93%) 0.0000 -0.0089 0.1873 0.0075 0.0127 -0.9306 0.0350 0.1343 0.0000 0.0000 -0.2506 0.0000 0.0000 -0.1191 -0.0485 44. (0.00544) RY*( 2) C 1 s( 1.22%)p75.00( 91.18%)d 6.25( 7.60%) 0.0000 0.0014 0.1069 0.0268 0.0284 -0.0915 0.0006 -0.9501 0.0000 0.0000 -0.1843 0.0000 0.0000 0.2050 -0.0019 45. (0.00281) RY*( 3) C 1 s( 0.00%)p 1.00( 48.62%)d 1.06( 51.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0149 0.6971 0.0000 0.2067 0.6864 0.0000 0.0000 46. (0.00067) RY*( 4) C 1 s( 44.53%)p 0.25( 11.16%)d 1.00( 44.31%) 0.0000 0.0059 0.6623 0.0808 0.0151 0.2230 -0.0158 0.2478 0.0000 0.0000 -0.4456 0.0000 0.0000 0.4899 0.0675 47. (0.00015) RY*( 5) C 1 s( 38.18%)p 0.04( 1.57%)d 1.58( 60.26%) 0.0000 0.0044 0.6176 -0.0169 -0.0054 -0.0899 0.0045 -0.0868 0.0000 0.0000 0.7570 0.0000 0.0000 -0.0797 0.1524 48. (0.00009) RY*( 6) C 1 s( 0.00%)p 1.00( 44.97%)d 1.22( 55.03%) 49. (0.00005) RY*( 7) C 1 s( 22.32%)p 0.26( 5.82%)d 3.22( 71.86%) 50. (0.00001) RY*( 8) C 1 s( 89.48%)p 0.01( 0.55%)d 0.11( 9.97%) 51. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 6.48%)d14.44( 93.52%) 52. (0.00002) RY*(10) C 1 s( 0.80%)p 1.71( 1.36%)d99.99( 97.84%) 53. (0.00669) RY*( 1) C 2 s( 0.35%)p99.99( 95.84%)d10.79( 3.81%) 0.0000 -0.0136 0.0578 0.0007 0.0007 0.0519 -0.0034 -0.9776 0.0000 0.0000 -0.0874 0.0000 0.0000 -0.1741 0.0120 54. (0.00487) RY*( 2) C 2 s( 3.46%)p26.28( 91.05%)d 1.58( 5.48%) 0.0000 -0.0104 0.1857 0.0068 -0.0112 -0.9534 -0.0044 -0.0370 0.0000 0.0000 -0.2140 0.0000 0.0000 0.0943 0.0126 55. (0.00066) RY*( 3) C 2 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 -0.0703 0.0000 -0.6842 0.7259 0.0000 0.0000 56. (0.00064) RY*( 4) C 2 s( 93.69%)p 0.04( 3.95%)d 0.03( 2.35%) 0.0000 0.0044 0.9674 -0.0310 -0.0113 0.1947 -0.0073 0.0380 0.0000 0.0000 0.0314 0.0000 0.0000 0.1501 0.0044 57. (0.00055) RY*( 5) C 2 s( 0.00%)p 1.00( 97.99%)d 0.02( 2.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 0.9899 0.0000 -0.1378 -0.0341 0.0000 0.0000 58. (0.00027) RY*( 6) C 2 s( 0.00%)p 1.00( 1.54%)d64.08( 98.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.1234 0.0000 0.7161 0.6869 0.0000 0.0000 59. (0.00018) RY*( 7) C 2 s( 34.28%)p 0.09( 3.24%)d 1.82( 62.48%) 0.0000 -0.0008 0.0219 0.5851 0.0107 -0.1591 0.0098 -0.0831 0.0000 0.0000 0.7839 0.0000 0.0000 0.0416 0.0927 60. (0.00011) RY*( 8) C 2 s( 2.65%)p 1.39( 3.68%)d35.37( 93.67%) 0.0000 0.0052 0.1570 0.0427 0.0056 -0.0709 -0.0159 0.1776 0.0000 0.0000 0.0059 0.0000 0.0000 -0.9611 0.1138 61. (0.00005) RY*( 9) C 2 s( 48.72%)p 0.04( 2.14%)d 1.01( 49.14%) 62. (0.00002) RY*(10) C 2 s( 16.88%)p 0.01( 0.15%)d 4.91( 82.96%) 63. (0.00508) RY*( 1) C 3 s( 0.28%)p99.99( 92.76%)d24.66( 6.96%) 0.0000 0.0048 0.0515 0.0120 0.0298 0.9625 -0.0138 0.0068 0.0000 0.0000 -0.1699 0.0000 0.0000 0.2015 -0.0109 64. (0.00272) RY*( 2) C 3 s( 0.75%)p99.99( 95.71%)d 4.69( 3.54%) 0.0000 -0.0191 0.0784 0.0322 -0.0117 0.0100 -0.0234 0.9779 0.0000 0.0000 -0.0790 0.0000 0.0000 -0.1668 0.0361 65. (0.00076) RY*( 3) C 3 s( 0.00%)p 1.00( 31.98%)d 2.13( 68.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.5653 0.0000 0.2536 0.7848 0.0000 0.0000 66. (0.00030) RY*( 4) C 3 s( 0.00%)p 1.00( 57.95%)d 0.73( 42.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 0.7611 0.0000 0.5271 0.3778 0.0000 0.0000 67. (0.00027) RY*( 5) C 3 s( 94.43%)p 0.02( 1.69%)d 0.04( 3.88%) 0.0000 0.0050 0.9662 0.1032 0.0182 -0.0745 0.0073 -0.1047 0.0000 0.0000 -0.1856 0.0000 0.0000 -0.0501 0.0433 68. (0.00008) RY*( 6) C 3 s( 7.61%)p 0.37( 2.80%)d11.77( 89.59%) 69. (0.00004) RY*( 7) C 3 s( 44.27%)p 0.05( 2.37%)d 1.21( 53.35%) 70. (0.00002) RY*( 8) C 3 s( 10.40%)p 0.46( 4.73%)d 8.16( 84.87%) 71. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 10.14%)d 8.87( 89.86%) 72. (0.00001) RY*(10) C 3 s( 42.31%)p 0.00( 0.02%)d 1.36( 57.67%) 73. (0.00505) RY*( 1) C 4 s( 0.12%)p99.99( 92.74%)d60.07( 7.14%) 0.0000 -0.0127 0.0299 0.0117 -0.0071 -0.2108 0.0361 0.9389 0.0000 0.0000 0.0959 0.0000 0.0000 0.2486 0.0215 74. (0.00307) RY*( 2) C 4 s( 0.18%)p99.99( 98.60%)d 7.00( 1.23%) 0.0000 0.0006 0.0419 -0.0005 -0.0409 0.9685 -0.0085 0.2153 0.0000 0.0000 0.1044 0.0000 0.0000 -0.0370 0.0009 75. (0.00032) RY*( 3) C 4 s( 0.00%)p 1.00( 22.85%)d 3.38( 77.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 -0.4780 0.0000 0.8473 0.2316 0.0000 0.0000 76. (0.00029) RY*( 4) C 4 s( 0.00%)p 1.00( 66.90%)d 0.49( 33.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.8179 0.0000 0.5255 -0.2343 0.0000 0.0000 77. (0.00025) RY*( 5) C 4 s( 94.57%)p 0.00( 0.11%)d 0.06( 5.32%) 0.0000 0.0021 0.9712 0.0491 -0.0019 -0.0234 -0.0226 0.0070 0.0000 0.0000 -0.2170 0.0000 0.0000 -0.0778 -0.0069 78. (0.00009) RY*( 6) C 4 s( 3.09%)p 0.45( 1.40%)d30.95( 95.51%) 79. (0.00005) RY*( 7) C 4 s( 49.67%)p 0.02( 0.97%)d 0.99( 49.36%) 80. (0.00001) RY*( 8) C 4 s( 12.89%)p 0.49( 6.29%)d 6.27( 80.82%) 81. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 10.31%)d 8.70( 89.69%) 82. (0.00001) RY*(10) C 4 s( 39.51%)p 0.00( 0.01%)d 1.53( 60.49%) 83. (0.00491) RY*( 1) C 5 s( 0.68%)p99.99( 91.30%)d11.86( 8.02%) 0.0000 -0.0140 0.0789 0.0184 0.0273 0.7168 0.0243 0.6308 0.0000 0.0000 -0.2787 0.0000 0.0000 -0.0372 0.0333 84. (0.00253) RY*( 2) C 5 s( 0.00%)p 1.00( 98.40%)d 0.02( 1.60%) 0.0000 -0.0002 0.0026 0.0005 0.0243 -0.6551 -0.0277 0.7440 0.0000 0.0000 0.0166 0.0000 0.0000 -0.1253 0.0013 85. (0.00055) RY*( 3) C 5 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0148 0.0000 -0.6547 0.7557 0.0000 0.0000 86. (0.00018) RY*( 4) C 5 s( 0.00%)p 1.00( 84.22%)d 0.19( 15.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0026 0.9177 0.0000 -0.3089 -0.2496 0.0000 0.0000 87. (0.00018) RY*( 5) C 5 s( 90.63%)p 0.00( 0.07%)d 0.10( 9.30%) 0.0000 0.0053 0.9373 0.1665 -0.0165 -0.0035 -0.0121 -0.0158 0.0000 0.0000 0.2519 0.0000 0.0000 -0.0208 0.1706 88. (0.00012) RY*( 6) C 5 s( 0.25%)p 6.45( 1.64%)d99.99( 98.10%) 0.0000 0.0003 0.0470 0.0184 0.0176 -0.0816 -0.0216 0.0947 0.0000 0.0000 -0.1109 0.0000 0.0000 0.9841 0.0149 89. (0.00005) RY*( 7) C 5 s( 54.73%)p 0.01( 0.75%)d 0.81( 44.51%) 90. (0.00001) RY*( 8) C 5 s( 28.86%)p 0.23( 6.50%)d 2.24( 64.64%) 91. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 15.80%)d 5.33( 84.20%) 92. (0.00001) RY*(10) C 5 s( 24.89%)p 0.06( 1.43%)d 2.96( 73.68%) 93. (0.00510) RY*( 1) C 6 s( 0.20%)p99.99( 92.73%)d35.83( 7.07%) 0.0000 -0.0131 0.0403 0.0133 0.0346 0.9106 -0.0120 -0.3109 0.0000 0.0000 0.1519 0.0000 0.0000 -0.2171 0.0225 94. (0.00303) RY*( 2) C 6 s( 0.17%)p99.99( 98.63%)d 7.13( 1.20%) 0.0000 0.0013 0.0408 -0.0041 -0.0135 0.3199 -0.0392 0.9393 0.0000 0.0000 0.0878 0.0000 0.0000 0.0653 0.0016 95. (0.00035) RY*( 3) C 6 s( 0.00%)p 1.00( 7.95%)d11.58( 92.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 0.2818 0.0000 0.1454 0.9484 0.0000 0.0000 96. (0.00028) RY*( 4) C 6 s( 94.39%)p 0.00( 0.10%)d 0.06( 5.51%) 0.0000 0.0026 0.9693 0.0655 -0.0225 -0.0038 0.0013 -0.0214 0.0000 0.0000 -0.2321 0.0000 0.0000 0.0336 0.0109 97. (0.00025) RY*( 5) C 6 s( 0.00%)p 1.00( 80.32%)d 0.25( 19.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.8962 0.0000 -0.3929 -0.2061 0.0000 0.0000 98. (0.00010) RY*( 6) C 6 s( 2.52%)p 0.54( 1.37%)d38.09( 96.11%) 99. (0.00005) RY*( 7) C 6 s( 51.85%)p 0.02( 0.96%)d 0.91( 47.19%) 100. (0.00000) RY*( 8) C 6 s( 0.00%)p 1.00( 11.79%)d 7.48( 88.21%) 101. (0.00001) RY*( 9) C 6 s( 30.07%)p 0.18( 5.41%)d 2.15( 64.52%) 102. (0.00001) RY*(10) C 6 s( 20.83%)p 0.04( 0.91%)d 3.76( 78.26%) 103. (0.00484) RY*( 1) C 7 s( 0.17%)p99.99( 93.31%)d38.77( 6.52%) 0.0000 0.0040 0.0398 0.0090 -0.0135 0.1881 0.0301 0.9469 0.0000 0.0000 -0.0987 0.0000 0.0000 -0.2348 -0.0173 104. (0.00307) RY*( 2) C 7 s( 0.41%)p99.99( 96.62%)d 7.23( 2.97%) 0.0000 -0.0187 0.0578 0.0207 -0.0248 0.9688 -0.0119 -0.1638 0.0000 0.0000 -0.0719 0.0000 0.0000 0.1540 0.0292 105. (0.00079) RY*( 3) C 7 s( 0.00%)p 1.00( 48.15%)d 1.08( 51.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0116 0.6938 0.0000 -0.7141 -0.0925 0.0000 0.0000 106. (0.00028) RY*( 4) C 7 s( 92.50%)p 0.01( 1.11%)d 0.07( 6.39%) 0.0000 0.0034 0.9556 0.1087 0.0077 -0.0783 0.0189 -0.0676 0.0000 0.0000 -0.2441 0.0000 0.0000 -0.0649 0.0078 107. (0.00023) RY*( 5) C 7 s( 0.00%)p 1.00( 41.27%)d 1.42( 58.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.6423 0.0000 0.5554 0.5280 0.0000 0.0000 108. (0.00008) RY*( 6) C 7 s( 6.14%)p 0.25( 1.54%)d15.05( 92.32%) 109. (0.00004) RY*( 7) C 7 s( 68.98%)p 0.01( 0.44%)d 0.44( 30.59%) 110. (0.00003) RY*( 8) C 7 s( 4.46%)p 1.57( 7.02%)d19.86( 88.53%) 111. (0.00000) RY*( 9) C 7 s( 0.00%)p 1.00( 10.64%)d 8.40( 89.36%) 112. (0.00001) RY*(10) C 7 s( 27.40%)p 0.00( 0.05%)d 2.65( 72.54%) 113. (0.00138) RY*( 1) H 8 s(100.00%) -0.0029 1.0000 114. (0.00064) RY*( 1) H 9 s(100.00%) -0.0018 1.0000 115. (0.00065) RY*( 1) H 10 s(100.00%) -0.0017 1.0000 116. (0.00064) RY*( 1) H 11 s(100.00%) -0.0017 1.0000 117. (0.00091) RY*( 1) H 12 s(100.00%) -0.0020 1.0000 118. (0.00175) RY*( 1)Br 13 s( 0.23%)p99.99( 56.00%)d99.99( 43.77%) 0.0000 0.0000 0.0000 -0.0009 0.0459 0.0138 0.0064 -0.0025 0.0000 0.0000 -0.0049 -0.7481 0.0000 0.0000 -0.0021 -0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6598 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0000 -0.0484 119. (0.00175) RY*( 2)Br 13 s( 0.00%)p 1.00( 31.00%)d 2.23( 69.00%) 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 -0.0253 0.5562 0.0000 0.0000 0.0000 0.1124 0.0000 0.8230 0.0000 0.0000 0.0000 0.0000 120. (0.00040) RY*( 3)Br 13 s( 28.98%)p 1.95( 56.55%)d 0.50( 14.47%) 0.0000 0.0000 0.0000 0.0252 0.5309 0.0846 -0.0099 0.0056 0.0000 0.0000 -0.0084 0.0132 0.0000 0.0000 0.1025 -0.7448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.3719 0.0000 0.0724 121. (0.00011) RY*( 4)Br 13 s( 16.20%)p 0.38( 6.17%)d 4.79( 77.62%) 0.0000 0.0000 0.0000 -0.0043 0.1257 0.3817 -0.0209 0.0062 0.0000 0.0000 0.0025 0.0490 0.0000 0.0000 -0.0067 -0.2434 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0543 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8139 0.0000 0.3329 122. (0.00005) RY*( 5)Br 13 s( 0.00%)p 1.00( 47.61%)d 1.10( 52.39%) 123. (0.00006) RY*( 6)Br 13 s( 5.11%)p 0.59( 3.04%)d17.97( 91.85%) 124. (0.00002) RY*( 7)Br 13 s( 64.00%)p 0.56( 35.81%)d 0.00( 0.20%) 125. (0.00001) RY*( 8)Br 13 s( 0.30%)p99.99( 42.67%)d99.99( 57.03%) 126. (0.00000) RY*( 9)Br 13 s( 0.00%)p 1.00( 21.55%)d 3.64( 78.45%) 127. (0.00001) RY*(10)Br 13 s( 85.65%)p 0.01( 0.44%)d 0.16( 13.92%) 128. (0.00000) RY*(11)Br 13 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.03%) 129. (0.00000) RY*(12)Br 13 s( 99.21%)p 0.00( 0.05%)d 0.01( 0.75%) 130. (0.00173) RY*( 1) H 14 s(100.00%) -0.0058 1.0000 131. (0.02881) BD*( 1) C 1 - C 2 ( 51.16%) 0.7153* C 1 s( 41.33%)p 1.42( 58.62%)d 0.00( 0.05%) 0.0001 0.6427 -0.0138 0.0029 0.6391 0.0134 0.4212 0.0158 0.0000 0.0000 0.0162 0.0000 0.0000 0.0066 -0.0121 ( 48.84%) -0.6988* C 2 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.04%) 0.0000 0.5785 -0.0140 -0.0006 -0.6190 -0.0024 -0.5306 -0.0097 0.0000 0.0000 0.0160 0.0000 0.0000 0.0032 -0.0104 132. (0.22672) BD*( 2) C 1 - C 2 ( 59.06%) 0.7685* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0063 0.0000 0.0250 0.0079 0.0000 0.0000 ( 40.94%) -0.6399* C 2 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 0.9999 0.0048 0.0000 -0.0108 -0.0068 0.0000 0.0000 133. (0.01585) BD*( 1) C 1 -Br 13 ( 48.55%) 0.6968* C 1 s( 25.50%)p 2.92( 74.38%)d 0.00( 0.12%) 0.0001 -0.5049 -0.0048 0.0029 -0.0597 0.0296 0.8599 0.0002 0.0000 0.0000 0.0042 0.0000 0.0000 0.0294 0.0187 ( 51.45%) -0.7173*Br 13 s( 14.04%)p 6.10( 85.62%)d 0.02( 0.33%) 0.0000 0.0000 0.0001 -0.3692 0.0640 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0209 0.0041 0.0000 -0.0001 -0.9227 -0.0659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0506 0.0000 0.0278 134. (0.01749) BD*( 1) C 1 - H 14 ( 35.24%) 0.5936* C 1 s( 33.13%)p 2.02( 66.81%)d 0.00( 0.06%) -0.0003 0.5755 0.0069 -0.0004 -0.7660 -0.0034 0.2848 -0.0148 0.0000 0.0000 -0.0141 0.0000 0.0000 0.0146 -0.0131 ( 64.76%) -0.8047* H 14 s(100.00%) 1.0000 0.0058 135. (0.02481) BD*( 1) C 2 - C 3 ( 47.77%) 0.6912* C 2 s( 32.76%)p 2.05( 67.20%)d 0.00( 0.04%) 0.0004 -0.5724 -0.0056 0.0001 0.1551 0.0065 -0.8049 0.0081 0.0000 0.0000 0.0075 0.0000 0.0000 0.0127 0.0116 ( 52.23%) -0.7227* C 3 s( 32.87%)p 2.04( 67.09%)d 0.00( 0.05%) -0.0001 -0.5733 0.0040 -0.0018 -0.1441 0.0170 0.8061 0.0088 0.0000 0.0000 0.0088 0.0000 0.0000 0.0158 0.0124 136. (0.02664) BD*( 1) C 2 - C 7 ( 47.63%) 0.6902* C 2 s( 33.71%)p 1.97( 66.26%)d 0.00( 0.03%) 0.0002 -0.5806 -0.0054 -0.0004 -0.7696 0.0098 0.2648 0.0080 0.0000 0.0000 0.0092 0.0000 0.0000 -0.0109 0.0110 ( 52.37%) -0.7236* C 7 s( 32.61%)p 2.07( 67.34%)d 0.00( 0.05%) 0.0000 -0.5710 0.0050 -0.0017 0.7841 0.0114 -0.2412 0.0171 0.0000 0.0000 0.0125 0.0000 0.0000 -0.0131 0.0125 137. (0.01280) BD*( 1) C 3 - C 4 ( 49.51%) 0.7036* C 3 s( 36.26%)p 1.76( 63.70%)d 0.00( 0.04%) 0.0001 -0.6021 0.0116 -0.0006 -0.5922 0.0118 -0.5338 -0.0353 0.0000 0.0000 -0.0159 0.0000 0.0000 -0.0056 0.0108 ( 50.49%) -0.7106* C 4 s( 34.78%)p 1.87( 65.18%)d 0.00( 0.04%) 0.0000 -0.5896 0.0118 -0.0002 0.6173 0.0356 0.5188 -0.0144 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0012 0.0115 138. (0.18916) BD*( 2) C 3 - C 4 ( 53.61%) 0.7322* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0039 0.0000 0.0234 0.0065 0.0000 0.0000 ( 46.39%) -0.6811* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0079 0.0000 -0.0035 -0.0234 0.0000 0.0000 139. (0.01077) BD*( 1) C 3 - H 12 ( 36.48%) 0.6040* C 3 s( 30.81%)p 2.24( 69.14%)d 0.00( 0.05%) -0.0003 0.5549 0.0121 -0.0017 -0.7919 0.0193 0.2526 0.0086 0.0000 0.0000 -0.0107 0.0000 0.0000 0.0159 -0.0122 ( 63.52%) -0.7970* H 12 s(100.00%) 1.0000 0.0020 140. (0.01456) BD*( 1) C 4 - C 5 ( 49.91%) 0.7064* C 4 s( 33.88%)p 1.95( 66.08%)d 0.00( 0.04%) 0.0001 -0.5820 0.0076 -0.0004 -0.7704 -0.0259 0.2563 -0.0283 0.0000 0.0000 0.0136 0.0000 0.0000 -0.0112 0.0116 ( 50.09%) -0.7078* C 5 s( 34.96%)p 1.86( 64.99%)d 0.00( 0.04%) 0.0000 -0.5912 0.0079 -0.0007 0.7574 0.0020 -0.2738 -0.0361 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0153 0.0113 141. (0.01135) BD*( 1) C 4 - H 11 ( 35.82%) 0.5985* C 4 s( 31.32%)p 2.19( 68.64%)d 0.00( 0.05%) 0.0003 -0.5594 -0.0148 0.0004 0.1510 -0.0041 -0.8144 0.0191 0.0000 0.0000 0.0065 0.0000 0.0000 0.0165 0.0117 ( 64.18%) -0.8011* H 11 s(100.00%) -1.0000 -0.0017 142. (0.01482) BD*( 1) C 5 - C 6 ( 50.05%) 0.7075* C 5 s( 34.76%)p 1.88( 65.20%)d 0.00( 0.04%) 0.0000 0.5895 -0.0075 0.0007 0.1751 0.0356 -0.7874 -0.0063 0.0000 0.0000 -0.0048 0.0000 0.0000 -0.0170 -0.0114 ( 49.95%) -0.7067* C 6 s( 33.72%)p 1.96( 66.24%)d 0.00( 0.04%) -0.0001 0.5806 -0.0075 0.0003 -0.1581 0.0312 0.7975 0.0219 0.0000 0.0000 -0.0102 0.0000 0.0000 -0.0144 -0.0117 143. (0.00985) BD*( 1) C 5 - H 10 ( 36.09%) 0.6008* C 5 s( 30.24%)p 2.31( 69.71%)d 0.00( 0.05%) 0.0003 -0.5498 -0.0121 0.0011 -0.6274 0.0141 -0.5505 0.0122 0.0000 0.0000 -0.0194 0.0000 0.0000 -0.0026 0.0121 ( 63.91%) -0.7994* H 10 s(100.00%) -1.0000 -0.0017 144. (0.01302) BD*( 1) C 6 - C 7 ( 50.47%) 0.7104* C 6 s( 35.04%)p 1.85( 64.92%)d 0.00( 0.04%) 0.0000 0.5918 -0.0114 0.0005 -0.5901 0.0104 -0.5472 -0.0371 0.0000 0.0000 0.0167 0.0000 0.0000 0.0054 -0.0114 ( 49.53%) -0.7038* C 7 s( 36.34%)p 1.75( 63.62%)d 0.00( 0.04%) 0.0000 0.6028 -0.0115 0.0004 0.6000 0.0333 0.5242 -0.0157 0.0000 0.0000 0.0168 0.0000 0.0000 -0.0019 -0.0106 145. (0.17101) BD*( 2) C 6 - C 7 ( 46.99%) 0.6855* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0084 0.0000 0.0238 0.0015 0.0000 0.0000 ( 53.01%) -0.7281* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0045 0.0000 -0.0090 -0.0230 0.0000 0.0000 146. (0.01126) BD*( 1) C 6 - H 9 ( 35.86%) 0.5988* C 6 s( 31.22%)p 2.20( 68.73%)d 0.00( 0.05%) 0.0003 -0.5586 -0.0144 0.0006 -0.7905 0.0185 0.2493 -0.0058 0.0000 0.0000 0.0103 0.0000 0.0000 -0.0146 0.0118 ( 64.14%) -0.8009* H 9 s(100.00%) -1.0000 -0.0018 147. (0.01327) BD*( 1) C 7 - H 8 ( 36.24%) 0.6020* C 7 s( 30.99%)p 2.23( 68.96%)d 0.00( 0.05%) -0.0004 0.5565 0.0124 -0.0014 0.1537 0.0097 -0.8158 0.0181 0.0000 0.0000 -0.0063 0.0000 0.0000 -0.0179 -0.0120 ( 63.76%) -0.7985* H 8 s(100.00%) 1.0000 0.0029 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 38.0 90.0 33.8 4.2 90.0 221.0 3.0 2. BD ( 2) C 1 - C 2 90.0 38.0 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) C 1 - H 14 90.0 158.1 90.0 160.7 2.6 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 101.2 -- -- -- 90.0 278.9 2.3 6. BD ( 1) C 2 - C 7 90.0 341.6 90.0 340.3 1.4 90.0 164.3 2.7 7. BD ( 1) C 3 - C 4 90.0 41.1 90.0 44.4 3.3 90.0 217.7 3.4 8. BD ( 2) C 3 - C 4 90.0 41.1 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 340.5 90.0 344.0 3.5 90.0 157.8 2.7 12. BD ( 1) C 5 - C 6 90.0 282.2 90.0 284.9 2.7 90.0 98.8 3.4 14. BD ( 1) C 6 - C 7 90.0 222.0 90.0 225.2 3.2 90.0 38.8 3.2 15. BD ( 2) C 6 - C 7 90.0 222.0 0.0 0.0 90.0 0.0 0.0 90.0 39. LP*( 1) C 5 -- -- 0.0 0.0 -- -- -- -- 41. LP ( 2)Br 13 -- -- 90.0 181.9 -- -- -- -- 42. LP ( 3)Br 13 -- -- 0.0 0.0 -- -- -- -- 132. BD*( 2) C 1 - C 2 90.0 38.0 0.0 0.0 90.0 0.0 0.0 90.0 138. BD*( 2) C 3 - C 4 90.0 41.1 0.0 0.0 90.0 0.0 0.0 90.0 145. BD*( 2) C 6 - C 7 90.0 222.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 63. RY*( 1) C 3 1.43 1.99 0.048 1. BD ( 1) C 1 - C 2 /103. RY*( 1) C 7 1.33 1.97 0.046 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 1 - H 14 0.73 1.23 0.027 1. BD ( 1) C 1 - C 2 /135. BD*( 1) C 2 - C 3 2.49 1.27 0.050 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 2 - C 7 3.62 1.28 0.061 1. BD ( 1) C 1 - C 2 /137. BD*( 1) C 3 - C 4 1.31 1.36 0.038 1. BD ( 1) C 1 - C 2 /144. BD*( 1) C 6 - C 7 1.12 1.37 0.035 2. BD ( 2) C 1 - C 2 / 65. RY*( 3) C 3 1.11 1.79 0.045 2. BD ( 2) C 1 - C 2 /105. RY*( 3) C 7 1.25 1.58 0.044 2. BD ( 2) C 1 - C 2 /119. RY*( 2)Br 13 1.12 0.79 0.030 2. BD ( 2) C 1 - C 2 /132. BD*( 2) C 1 - C 2 10.44 0.27 0.050 2. BD ( 2) C 1 - C 2 /138. BD*( 2) C 3 - C 4 19.39 0.32 0.075 2. BD ( 2) C 1 - C 2 /145. BD*( 2) C 6 - C 7 17.74 0.33 0.073 3. BD ( 1) C 1 -Br 13 / 44. RY*( 2) C 1 0.53 1.63 0.026 3. BD ( 1) C 1 -Br 13 / 53. RY*( 1) C 2 1.16 1.86 0.041 3. BD ( 1) C 1 -Br 13 / 54. RY*( 2) C 2 1.16 1.94 0.042 3. BD ( 1) C 1 -Br 13 /135. BD*( 1) C 2 - C 3 3.17 1.22 0.056 4. BD ( 1) C 1 - H 14 / 53. RY*( 1) C 2 1.90 1.73 0.051 4. BD ( 1) C 1 - H 14 /118. RY*( 1)Br 13 0.59 1.16 0.023 4. BD ( 1) C 1 - H 14 /131. BD*( 1) C 1 - C 2 1.20 1.11 0.033 4. BD ( 1) C 1 - H 14 /133. BD*( 1) C 1 -Br 13 0.92 0.69 0.023 4. BD ( 1) C 1 - H 14 /136. BD*( 1) C 2 - C 7 5.48 1.09 0.069 5. BD ( 1) C 2 - C 3 / 43. RY*( 1) C 1 1.04 1.52 0.036 5. BD ( 1) C 2 - C 3 / 44. RY*( 2) C 1 0.57 1.60 0.027 5. BD ( 1) C 2 - C 3 / 73. RY*( 1) C 4 0.92 1.96 0.038 5. BD ( 1) C 2 - C 3 / 74. RY*( 2) C 4 1.61 1.40 0.043 5. BD ( 1) C 2 - C 3 /103. RY*( 1) C 7 0.66 1.89 0.032 5. BD ( 1) C 2 - C 3 /131. BD*( 1) C 1 - C 2 2.90 1.22 0.053 5. BD ( 1) C 2 - C 3 /133. BD*( 1) C 1 -Br 13 4.36 0.80 0.053 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 2 - C 7 2.52 1.20 0.049 5. BD ( 1) C 2 - C 3 /137. BD*( 1) C 3 - C 4 1.72 1.28 0.042 5. BD ( 1) C 2 - C 3 /139. BD*( 1) C 3 - H 12 0.56 1.17 0.023 5. BD ( 1) C 2 - C 3 /141. BD*( 1) C 4 - H 11 2.21 1.19 0.046 5. BD ( 1) C 2 - C 3 /147. BD*( 1) C 7 - H 8 1.63 1.17 0.039 6. BD ( 1) C 2 - C 7 / 44. RY*( 2) C 1 1.34 1.61 0.042 6. BD ( 1) C 2 - C 7 / 63. RY*( 1) C 3 0.55 1.91 0.029 6. BD ( 1) C 2 - C 7 / 93. RY*( 1) C 6 0.91 1.96 0.038 6. BD ( 1) C 2 - C 7 / 94. RY*( 2) C 6 1.63 1.41 0.043 6. BD ( 1) C 2 - C 7 /131. BD*( 1) C 1 - C 2 3.10 1.22 0.055 6. BD ( 1) C 2 - C 7 /134. BD*( 1) C 1 - H 14 1.43 1.15 0.036 6. BD ( 1) C 2 - C 7 /135. BD*( 1) C 2 - C 3 2.64 1.20 0.050 6. BD ( 1) C 2 - C 7 /139. BD*( 1) C 3 - H 12 1.53 1.17 0.038 6. BD ( 1) C 2 - C 7 /144. BD*( 1) C 6 - C 7 1.85 1.29 0.044 6. BD ( 1) C 2 - C 7 /146. BD*( 1) C 6 - H 9 2.21 1.20 0.046 6. BD ( 1) C 2 - C 7 /147. BD*( 1) C 7 - H 8 0.67 1.18 0.025 7. BD ( 1) C 3 - C 4 / 54. RY*( 2) C 2 2.18 1.94 0.058 7. BD ( 1) C 3 - C 4 / 83. RY*( 1) C 5 0.80 2.00 0.036 7. BD ( 1) C 3 - C 4 / 84. RY*( 2) C 5 1.37 1.45 0.040 7. BD ( 1) C 3 - C 4 /131. BD*( 1) C 1 - C 2 2.83 1.24 0.053 7. BD ( 1) C 3 - C 4 /135. BD*( 1) C 2 - C 3 2.02 1.22 0.044 7. BD ( 1) C 3 - C 4 /139. BD*( 1) C 3 - H 12 1.22 1.19 0.034 7. BD ( 1) C 3 - C 4 /140. BD*( 1) C 4 - C 5 1.99 1.27 0.045 7. BD ( 1) C 3 - C 4 /141. BD*( 1) C 4 - H 11 1.22 1.22 0.034 7. BD ( 1) C 3 - C 4 /143. BD*( 1) C 5 - H 10 1.80 1.21 0.042 8. BD ( 2) C 3 - C 4 / 39. LP*( 1) C 5 60.94 0.15 0.096 8. BD ( 2) C 3 - C 4 / 76. RY*( 4) C 4 0.63 1.27 0.028 8. BD ( 2) C 3 - C 4 / 86. RY*( 4) C 5 1.18 1.03 0.034 8. BD ( 2) C 3 - C 4 /132. BD*( 2) C 1 - C 2 14.68 0.24 0.054 8. BD ( 2) C 3 - C 4 /138. BD*( 2) C 3 - C 4 1.00 0.29 0.016 9. BD ( 1) C 3 - H 12 / 53. RY*( 1) C 2 0.56 1.68 0.028 9. BD ( 1) C 3 - H 12 / 54. RY*( 2) C 2 0.70 1.76 0.031 9. BD ( 1) C 3 - H 12 / 73. RY*( 1) C 4 1.25 1.80 0.043 9. BD ( 1) C 3 - H 12 /136. BD*( 1) C 2 - C 7 4.05 1.04 0.058 9. BD ( 1) C 3 - H 12 /137. BD*( 1) C 3 - C 4 1.11 1.12 0.032 9. BD ( 1) C 3 - H 12 /140. BD*( 1) C 4 - C 5 3.65 1.09 0.056 10. BD ( 1) C 4 - C 5 / 64. RY*( 2) C 3 1.98 1.52 0.049 10. BD ( 1) C 4 - C 5 / 93. RY*( 1) C 6 0.73 1.97 0.034 10. BD ( 1) C 4 - C 5 / 94. RY*( 2) C 6 1.49 1.41 0.041 10. BD ( 1) C 4 - C 5 /137. BD*( 1) C 3 - C 4 2.14 1.29 0.047 10. BD ( 1) C 4 - C 5 /139. BD*( 1) C 3 - H 12 2.46 1.18 0.048 10. BD ( 1) C 4 - C 5 /141. BD*( 1) C 4 - H 11 1.02 1.20 0.031 10. BD ( 1) C 4 - C 5 /142. BD*( 1) C 5 - C 6 1.51 1.25 0.039 10. BD ( 1) C 4 - C 5 /143. BD*( 1) C 5 - H 10 0.81 1.19 0.028 10. BD ( 1) C 4 - C 5 /146. BD*( 1) C 6 - H 9 1.90 1.20 0.043 11. BD ( 1) C 4 - H 11 / 63. RY*( 1) C 3 0.95 1.73 0.036 11. BD ( 1) C 4 - H 11 / 83. RY*( 1) C 5 1.10 1.80 0.040 11. BD ( 1) C 4 - H 11 /135. BD*( 1) C 2 - C 3 4.10 1.02 0.058 11. BD ( 1) C 4 - H 11 /137. BD*( 1) C 3 - C 4 1.09 1.11 0.031 11. BD ( 1) C 4 - H 11 /140. BD*( 1) C 4 - C 5 0.77 1.07 0.026 11. BD ( 1) C 4 - H 11 /142. BD*( 1) C 5 - C 6 3.55 1.06 0.055 12. BD ( 1) C 5 - C 6 / 73. RY*( 1) C 4 0.70 1.96 0.033 12. BD ( 1) C 5 - C 6 / 74. RY*( 2) C 4 1.54 1.41 0.042 12. BD ( 1) C 5 - C 6 /104. RY*( 2) C 7 2.08 1.51 0.050 12. BD ( 1) C 5 - C 6 /140. BD*( 1) C 4 - C 5 1.53 1.25 0.039 12. BD ( 1) C 5 - C 6 /141. BD*( 1) C 4 - H 11 1.99 1.20 0.044 12. BD ( 1) C 5 - C 6 /143. BD*( 1) C 5 - H 10 0.78 1.19 0.027 12. BD ( 1) C 5 - C 6 /144. BD*( 1) C 6 - C 7 2.10 1.29 0.046 12. BD ( 1) C 5 - C 6 /146. BD*( 1) C 6 - H 9 0.95 1.20 0.030 12. BD ( 1) C 5 - C 6 /147. BD*( 1) C 7 - H 8 2.47 1.18 0.048 13. BD ( 1) C 5 - H 10 / 73. RY*( 1) C 4 1.10 1.79 0.040 13. BD ( 1) C 5 - H 10 / 93. RY*( 1) C 6 1.09 1.79 0.040 13. BD ( 1) C 5 - H 10 /137. BD*( 1) C 3 - C 4 3.71 1.11 0.057 13. BD ( 1) C 5 - H 10 /140. BD*( 1) C 4 - C 5 0.55 1.08 0.022 13. BD ( 1) C 5 - H 10 /142. BD*( 1) C 5 - C 6 0.51 1.07 0.021 13. BD ( 1) C 5 - H 10 /144. BD*( 1) C 6 - C 7 3.64 1.12 0.057 14. BD ( 1) C 6 - C 7 / 53. RY*( 1) C 2 2.34 1.86 0.059 14. BD ( 1) C 6 - C 7 / 83. RY*( 1) C 5 0.79 2.00 0.036 14. BD ( 1) C 6 - C 7 / 84. RY*( 2) C 5 1.36 1.45 0.040 14. BD ( 1) C 6 - C 7 /131. BD*( 1) C 1 - C 2 3.26 1.24 0.057 14. BD ( 1) C 6 - C 7 /136. BD*( 1) C 2 - C 7 2.12 1.22 0.046 14. BD ( 1) C 6 - C 7 /142. BD*( 1) C 5 - C 6 1.95 1.26 0.044 14. BD ( 1) C 6 - C 7 /143. BD*( 1) C 5 - H 10 1.73 1.21 0.041 14. BD ( 1) C 6 - C 7 /146. BD*( 1) C 6 - H 9 1.22 1.22 0.034 14. BD ( 1) C 6 - C 7 /147. BD*( 1) C 7 - H 8 1.33 1.20 0.036 15. BD ( 2) C 6 - C 7 / 39. LP*( 1) C 5 57.80 0.15 0.094 15. BD ( 2) C 6 - C 7 / 86. RY*( 4) C 5 1.07 1.03 0.033 15. BD ( 2) C 6 - C 7 /132. BD*( 2) C 1 - C 2 16.68 0.24 0.058 15. BD ( 2) C 6 - C 7 /145. BD*( 2) C 6 - C 7 0.61 0.29 0.012 16. BD ( 1) C 6 - H 9 / 83. RY*( 1) C 5 1.09 1.80 0.040 16. BD ( 1) C 6 - H 9 /103. RY*( 1) C 7 0.92 1.71 0.036 16. BD ( 1) C 6 - H 9 /136. BD*( 1) C 2 - C 7 4.23 1.02 0.059 16. BD ( 1) C 6 - H 9 /140. BD*( 1) C 4 - C 5 3.50 1.07 0.055 16. BD ( 1) C 6 - H 9 /142. BD*( 1) C 5 - C 6 0.68 1.06 0.024 16. BD ( 1) C 6 - H 9 /144. BD*( 1) C 6 - C 7 1.13 1.11 0.032 17. BD ( 1) C 7 - H 8 / 53. RY*( 1) C 2 0.51 1.67 0.026 17. BD ( 1) C 7 - H 8 / 54. RY*( 2) C 2 0.78 1.75 0.033 17. BD ( 1) C 7 - H 8 / 93. RY*( 1) C 6 1.26 1.80 0.043 17. BD ( 1) C 7 - H 8 /135. BD*( 1) C 2 - C 3 4.28 1.03 0.059 17. BD ( 1) C 7 - H 8 /136. BD*( 1) C 2 - C 7 0.55 1.04 0.021 17. BD ( 1) C 7 - H 8 /142. BD*( 1) C 5 - C 6 3.77 1.08 0.057 17. BD ( 1) C 7 - H 8 /144. BD*( 1) C 6 - C 7 1.19 1.13 0.033 18. CR ( 1) C 1 / 53. RY*( 1) C 2 0.79 11.33 0.085 18. CR ( 1) C 1 / 54. RY*( 2) C 2 1.13 11.41 0.101 18. CR ( 1) C 1 / 56. RY*( 4) C 2 1.06 11.15 0.097 18. CR ( 1) C 1 /130. RY*( 1) H 14 0.74 10.75 0.080 18. CR ( 1) C 1 /131. BD*( 1) C 1 - C 2 0.99 10.71 0.092 18. CR ( 1) C 1 /133. BD*( 1) C 1 -Br 13 2.02 10.29 0.129 18. CR ( 1) C 1 /135. BD*( 1) C 2 - C 3 0.70 10.68 0.078 18. CR ( 1) C 1 /136. BD*( 1) C 2 - C 7 1.26 10.69 0.104 19. CR ( 1) C 2 / 43. RY*( 1) C 1 1.30 10.91 0.106 19. CR ( 1) C 2 / 44. RY*( 2) C 1 1.14 10.99 0.100 19. CR ( 1) C 2 / 64. RY*( 2) C 3 1.43 10.90 0.112 19. CR ( 1) C 2 /104. RY*( 2) C 7 1.46 10.90 0.113 19. CR ( 1) C 2 /133. BD*( 1) C 1 -Br 13 0.99 10.19 0.090 20. CR ( 1) C 3 / 53. RY*( 1) C 2 1.82 11.22 0.128 20. CR ( 1) C 3 / 74. RY*( 2) C 4 1.86 10.79 0.126 20. CR ( 1) C 3 /117. RY*( 1) H 12 0.54 10.66 0.068 20. CR ( 1) C 3 /131. BD*( 1) C 1 - C 2 0.77 10.61 0.081 20. CR ( 1) C 3 /136. BD*( 1) C 2 - C 7 0.81 10.59 0.083 20. CR ( 1) C 3 /140. BD*( 1) C 4 - C 5 0.68 10.64 0.076 20. CR ( 1) C 3 /141. BD*( 1) C 4 - H 11 0.60 10.58 0.071 21. CR ( 1) C 4 / 63. RY*( 1) C 3 0.67 11.27 0.078 21. CR ( 1) C 4 / 64. RY*( 2) C 3 0.94 10.88 0.090 21. CR ( 1) C 4 / 67. RY*( 5) C 3 0.71 11.16 0.079 21. CR ( 1) C 4 / 84. RY*( 2) C 5 1.58 10.79 0.117 21. CR ( 1) C 4 /116. RY*( 1) H 11 0.53 10.64 0.067 21. CR ( 1) C 4 /135. BD*( 1) C 2 - C 3 0.77 10.56 0.081 21. CR ( 1) C 4 /139. BD*( 1) C 3 - H 12 0.67 10.53 0.075 21. CR ( 1) C 4 /142. BD*( 1) C 5 - C 6 0.68 10.61 0.076 22. CR ( 1) C 5 / 74. RY*( 2) C 4 1.49 10.80 0.113 22. CR ( 1) C 5 / 94. RY*( 2) C 6 1.49 10.80 0.113 22. CR ( 1) C 5 /115. RY*( 1) H 10 0.54 10.67 0.068 22. CR ( 1) C 5 /137. BD*( 1) C 3 - C 4 0.65 10.67 0.075 22. CR ( 1) C 5 /141. BD*( 1) C 4 - H 11 0.56 10.58 0.069 22. CR ( 1) C 5 /144. BD*( 1) C 6 - C 7 0.65 10.68 0.075 22. CR ( 1) C 5 /146. BD*( 1) C 6 - H 9 0.53 10.58 0.067 23. CR ( 1) C 6 / 84. RY*( 2) C 5 1.56 10.79 0.116 23. CR ( 1) C 6 /103. RY*( 1) C 7 0.81 11.25 0.085 23. CR ( 1) C 6 /104. RY*( 2) C 7 0.88 10.88 0.087 23. CR ( 1) C 6 /106. RY*( 4) C 7 0.65 11.22 0.077 23. CR ( 1) C 6 /114. RY*( 1) H 9 0.53 10.64 0.067 23. CR ( 1) C 6 /136. BD*( 1) C 2 - C 7 0.78 10.57 0.082 23. CR ( 1) C 6 /140. BD*( 1) C 4 - C 5 0.67 10.61 0.076 23. CR ( 1) C 6 /147. BD*( 1) C 7 - H 8 0.67 10.54 0.075 24. CR ( 1) C 7 / 54. RY*( 2) C 2 1.70 11.30 0.124 24. CR ( 1) C 7 / 94. RY*( 2) C 6 1.85 10.79 0.126 24. CR ( 1) C 7 /113. RY*( 1) H 8 0.58 10.67 0.070 24. CR ( 1) C 7 /131. BD*( 1) C 1 - C 2 0.91 10.60 0.088 24. CR ( 1) C 7 /135. BD*( 1) C 2 - C 3 0.79 10.57 0.082 24. CR ( 1) C 7 /142. BD*( 1) C 5 - C 6 0.71 10.62 0.078 24. CR ( 1) C 7 /146. BD*( 1) C 6 - H 9 0.60 10.58 0.071 26. CR ( 2)Br 13 / 44. RY*( 2) C 1 0.74 67.35 0.200 27. CR ( 3)Br 13 / 44. RY*( 2) C 1 1.90 10.79 0.128 27. CR ( 3)Br 13 /131. BD*( 1) C 1 - C 2 1.03 10.41 0.093 39. LP*( 1) C 5 / 76. RY*( 4) C 4 1.98 1.13 0.067 39. LP*( 1) C 5 / 86. RY*( 4) C 5 2.99 0.88 0.073 39. LP*( 1) C 5 / 95. RY*( 3) C 6 1.04 1.93 0.063 39. LP*( 1) C 5 /138. BD*( 2) C 3 - C 4 41.70 0.14 0.098 39. LP*( 1) C 5 /145. BD*( 2) C 6 - C 7 39.53 0.15 0.098 40. LP ( 1)Br 13 / 44. RY*( 2) C 1 2.21 1.89 0.058 40. LP ( 1)Br 13 /131. BD*( 1) C 1 - C 2 1.57 1.51 0.044 40. LP ( 1)Br 13 /134. BD*( 1) C 1 - H 14 0.85 1.44 0.031 41. LP ( 2)Br 13 / 43. RY*( 1) C 1 1.03 1.13 0.031 41. LP ( 2)Br 13 /131. BD*( 1) C 1 - C 2 4.96 0.83 0.057 41. LP ( 2)Br 13 /134. BD*( 1) C 1 - H 14 4.02 0.76 0.050 41. LP ( 2)Br 13 /147. BD*( 1) C 7 - H 8 0.65 0.79 0.020 42. LP ( 3)Br 13 / 45. RY*( 3) C 1 0.86 1.49 0.034 42. LP ( 3)Br 13 / 48. RY*( 6) C 1 0.67 1.48 0.030 42. LP ( 3)Br 13 /119. RY*( 2)Br 13 0.70 0.80 0.023 42. LP ( 3)Br 13 /132. BD*( 2) C 1 - C 2 23.47 0.28 0.073 132. BD*( 2) C 1 - C 2 / 45. RY*( 3) C 1 1.01 1.21 0.092 132. BD*( 2) C 1 - C 2 / 57. RY*( 5) C 2 1.23 0.72 0.079 132. BD*( 2) C 1 - C 2 /138. BD*( 2) C 3 - C 4 18.74 0.05 0.062 132. BD*( 2) C 1 - C 2 /145. BD*( 2) C 6 - C 7 18.59 0.06 0.066 138. BD*( 2) C 3 - C 4 / 66. RY*( 4) C 3 1.27 1.08 0.108 138. BD*( 2) C 3 - C 4 / 75. RY*( 3) C 4 0.54 1.60 0.085 145. BD*( 2) C 6 - C 7 / 97. RY*( 5) C 6 1.38 0.81 0.102 145. BD*( 2) C 6 - C 7 /107. RY*( 5) C 7 0.98 1.30 0.109 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H6Br) 1. BD ( 1) C 1 - C 2 1.98728 -0.95212 136(g),135(g),63(v),103(v) 137(v),144(v),134(g) 2. BD ( 2) C 1 - C 2 1.59045 -0.47176 138(v),145(v),132(g),105(v) 119(v),65(v) 3. BD ( 1) C 1 -Br 13 1.99116 -0.89681 135(v),54(v),53(v),44(g) 4. BD ( 1) C 1 - H 14 1.98721 -0.76438 136(v),53(v),131(g),133(g) 118(v) 5. BD ( 1) C 2 - C 3 1.96880 -0.87092 133(v),131(g),136(g),141(v) 137(g),147(v),74(v),43(v) 73(v),103(v),44(v),139(g) 6. BD ( 1) C 2 - C 7 1.97586 -0.87481 131(g),135(g),146(v),144(g) 94(v),139(v),134(v),44(v) 93(v),147(g),63(v) 7. BD ( 1) C 3 - C 4 1.98204 -0.89555 131(v),54(v),135(g),140(g) 143(v),84(v),139(g),141(g) 83(v) 8. BD ( 2) C 3 - C 4 1.63813 -0.43756 39(v),132(v),86(v),138(g) 76(g) 9. BD ( 1) C 3 - H 12 1.98181 -0.71434 136(v),140(v),73(v),137(g) 54(v),53(v) 10. BD ( 1) C 4 - C 5 1.98327 -0.87810 139(v),137(g),64(v),146(v) 142(g),94(v),141(g),143(g) 93(v) 11. BD ( 1) C 4 - H 11 1.98016 -0.69517 135(v),142(v),83(v),137(g) 63(v),140(g) 12. BD ( 1) C 5 - C 6 1.98330 -0.87494 147(v),144(g),104(v),141(v) 74(v),140(g),146(g),143(g) 73(v) 13. BD ( 1) C 5 - H 10 1.98282 -0.70232 137(v),144(v),73(v),93(v) 140(g),142(g) 14. BD ( 1) C 6 - C 7 1.98281 -0.89581 131(v),53(v),136(g),142(g) 143(v),84(v),147(g),146(g) 83(v) 15. BD ( 2) C 6 - C 7 1.65434 -0.43721 39(v),132(v),86(v),145(g) 16. BD ( 1) C 6 - H 9 1.98073 -0.69471 136(v),140(v),144(g),83(v) 103(v),142(g) 17. BD ( 1) C 7 - H 8 1.98084 -0.71072 135(v),142(v),93(v),144(g) 54(v),136(g),53(v) 18. CR ( 1) C 1 1.99888 -10.36400 133(g),136(v),54(v),56(v) 131(g),53(v),130(v),135(v) 19. CR ( 1) C 2 1.99893 -10.26258 104(v),64(v),43(v),44(v) 133(v) 20. CR ( 1) C 3 1.99907 -10.25955 74(v),53(v),136(v),131(v) 140(v),141(v),117(v) 21. CR ( 1) C 4 1.99910 -10.23673 84(v),64(v),135(v),67(v) 142(v),139(v),63(v),116(v) 22. CR ( 1) C 5 1.99915 -10.26104 74(v),94(v),137(v),144(v) 141(v),115(v),146(v) 23. CR ( 1) C 6 1.99911 -10.23780 84(v),104(v),103(v),136(v) 147(v),140(v),106(v),114(v) 24. CR ( 1) C 7 1.99907 -10.25335 94(v),54(v),131(v),135(v) 142(v),146(v),113(v) 25. CR ( 1)Br 13 2.00000 -476.93747 26. CR ( 2)Br 13 1.99997 -66.62129 44(v) 27. CR ( 3)Br 13 1.99974 -10.06310 44(v),131(v) 28. CR ( 4)Br 13 2.00000 -56.56287 29. CR ( 5)Br 13 1.99998 -6.76879 30. CR ( 6)Br 13 1.99997 -56.56661 31. CR ( 7)Br 13 1.99982 -6.77946 32. CR ( 8)Br 13 2.00000 -56.56403 33. CR ( 9)Br 13 1.99993 -6.77266 34. CR ( 10)Br 13 1.99994 -2.86114 35. CR ( 11)Br 13 2.00000 -2.85295 36. CR ( 12)Br 13 1.99990 -2.86452 37. CR ( 13)Br 13 1.99974 -2.86101 38. CR ( 14)Br 13 1.99991 -2.85791 39. LP*( 1) C 5 0.79476 -0.28947 138(v),145(v),86(g),76(v) 95(v) 40. LP ( 1)Br 13 1.99453 -1.15948 44(v),131(v),134(v) 41. LP ( 2)Br 13 1.96533 -0.48428 131(v),134(v),43(v),147(r) 42. LP ( 3)Br 13 1.72537 -0.48103 132(v),45(v),119(g),48(v) 43. RY*( 1) C 1 0.00571 0.65005 44. RY*( 2) C 1 0.00544 0.73020 45. RY*( 3) C 1 0.00281 1.00672 46. RY*( 4) C 1 0.00067 1.27480 47. RY*( 5) C 1 0.00015 1.47739 48. RY*( 6) C 1 0.00009 0.99616 49. RY*( 7) C 1 0.00005 1.96379 50. RY*( 8) C 1 0.00001 3.56356 51. RY*( 9) C 1 0.00001 1.49929 52. RY*( 10) C 1 0.00002 1.97856 53. RY*( 1) C 2 0.00669 0.96332 54. RY*( 2) C 2 0.00487 1.04268 55. RY*( 3) C 2 0.00066 1.69018 56. RY*( 4) C 2 0.00064 0.78453 57. RY*( 5) C 2 0.00055 0.51399 58. RY*( 6) C 2 0.00027 1.69025 59. RY*( 7) C 2 0.00018 2.78966 60. RY*( 8) C 2 0.00011 2.16068 61. RY*( 9) C 2 0.00005 3.13259 62. RY*( 10) C 2 0.00002 2.36162 63. RY*( 1) C 3 0.00508 1.03698 64. RY*( 2) C 3 0.00272 0.64112 65. RY*( 3) C 3 0.00076 1.31810 66. RY*( 4) C 3 0.00030 0.93531 67. RY*( 5) C 3 0.00027 0.92269 68. RY*( 6) C 3 0.00008 2.18512 69. RY*( 7) C 3 0.00004 2.86591 70. RY*( 8) C 3 0.00002 2.33199 71. RY*( 9) C 3 0.00000 1.51206 72. RY*( 10) C 3 0.00001 2.83046 73. RY*( 1) C 4 0.00505 1.08579 74. RY*( 2) C 4 0.00307 0.53396 75. RY*( 3) C 4 0.00032 1.45391 76. RY*( 4) C 4 0.00029 0.83704 77. RY*( 5) C 4 0.00025 1.03290 78. RY*( 6) C 4 0.00009 2.15466 79. RY*( 7) C 4 0.00005 3.14638 80. RY*( 8) C 4 0.00001 2.06466 81. RY*( 9) C 4 0.00000 1.52171 82. RY*( 10) C 4 0.00001 2.76360 83. RY*( 1) C 5 0.00491 1.10279 84. RY*( 2) C 5 0.00253 0.55241 85. RY*( 3) C 5 0.00055 1.73803 86. RY*( 4) C 5 0.00018 0.58990 87. RY*( 5) C 5 0.00018 0.91531 88. RY*( 6) C 5 0.00012 2.13944 89. RY*( 7) C 5 0.00005 3.22644 90. RY*( 8) C 5 0.00001 2.33019 91. RY*( 9) C 5 0.00000 1.43968 92. RY*( 10) C 5 0.00001 2.44128 93. RY*( 1) C 6 0.00510 1.08695 94. RY*( 2) C 6 0.00303 0.53672 95. RY*( 3) C 6 0.00035 1.64325 96. RY*( 4) C 6 0.00028 1.00993 97. RY*( 5) C 6 0.00025 0.66582 98. RY*( 6) C 6 0.00010 2.14159 99. RY*( 7) C 6 0.00005 3.21169 100. RY*( 8) C 6 0.00000 1.50332 101. RY*( 9) C 6 0.00001 2.39282 102. RY*( 10) C 6 0.00001 2.40000 103. RY*( 1) C 7 0.00484 1.01491 104. RY*( 2) C 7 0.00307 0.63822 105. RY*( 3) C 7 0.00079 1.10771 106. RY*( 4) C 7 0.00028 0.98234 107. RY*( 5) C 7 0.00023 1.15782 108. RY*( 6) C 7 0.00008 2.16388 109. RY*( 7) C 7 0.00004 3.45944 110. RY*( 8) C 7 0.00003 2.00632 111. RY*( 9) C 7 0.00000 1.51766 112. RY*( 10) C 7 0.00001 2.58111 113. RY*( 1) H 8 0.00138 0.41661 114. RY*( 1) H 9 0.00064 0.40698 115. RY*( 1) H 10 0.00065 0.40459 116. RY*( 1) H 11 0.00064 0.40644 117. RY*( 1) H 12 0.00091 0.40289 118. RY*( 1)Br 13 0.00175 0.39568 119. RY*( 2)Br 13 0.00175 0.32171 120. RY*( 3)Br 13 0.00040 0.32067 121. RY*( 4)Br 13 0.00011 0.75993 122. RY*( 5)Br 13 0.00005 0.34821 123. RY*( 6)Br 13 0.00006 0.75225 124. RY*( 7)Br 13 0.00002 0.41847 125. RY*( 8)Br 13 0.00001 0.68945 126. RY*( 9)Br 13 0.00000 0.34347 127. RY*( 10)Br 13 0.00001 1.12729 128. RY*( 11)Br 13 0.00000 28.53653 129. RY*( 12)Br 13 0.00000 52.18545 130. RY*( 1) H 14 0.00173 0.39040 131. BD*( 1) C 1 - C 2 0.02881 0.34817 132. BD*( 2) C 1 - C 2 0.22672 -0.20121 145(v),138(v),57(g),45(g) 133. BD*( 1) C 1 -Br 13 0.01585 -0.07274 134. BD*( 1) C 1 - H 14 0.01749 0.27971 135. BD*( 1) C 2 - C 3 0.02481 0.32033 136. BD*( 1) C 2 - C 7 0.02664 0.32769 137. BD*( 1) C 3 - C 4 0.01280 0.41055 138. BD*( 2) C 3 - C 4 0.18916 -0.14705 145(r),132(v),39(v),66(g) 75(g) 139. BD*( 1) C 3 - H 12 0.01077 0.29765 140. BD*( 1) C 4 - C 5 0.01456 0.37597 141. BD*( 1) C 4 - H 11 0.01135 0.32127 142. BD*( 1) C 5 - C 6 0.01482 0.36877 143. BD*( 1) C 5 - H 10 0.00985 0.31671 144. BD*( 1) C 6 - C 7 0.01302 0.41663 145. BD*( 2) C 6 - C 7 0.17101 -0.14333 132(v),138(r),39(v),97(g) 107(g) 146. BD*( 1) C 6 - H 9 0.01126 0.32178 147. BD*( 1) C 7 - H 8 0.01327 0.30114 ------------------------------- Total Lewis 80.30844 ( 97.9371%) Valence non-Lewis 1.60696 ( 1.9597%) Rydberg non-Lewis 0.08461 ( 0.1032%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C7H6Br1(1+)\AVANAARTSEN\22-Feb -2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\benzyl bromide cation\\1,1\C\C,1,1.388966761\C,2,1.436264185,1,1 16.8567468\C,3,1.380008249,2,119.960426,1,180.,0\C,4,1.405476325,3,119 .3759691,2,0.,0\C,5,1.41077226,4,121.6764799,3,0.,0\C,6,1.376919354,5, 119.7973836,4,0.,0\H,7,1.084937641,6,120.9786831,5,180.,0\H,6,1.084833 324,5,119.8346951,4,180.,0\H,5,1.086594848,4,119.2220847,3,180.,0\H,4, 1.084742522,3,120.4686567,2,180.,0\H,3,1.086210204,2,119.4358562,7,180 .,0\Br,1,1.828336743,2,126.2820282,3,180.,0\H,1,1.087095422,2,120.0753 285,3,0.,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-2841.7721158\RMSD= 5.275e-09\Dipole=0.8880247,0.,1.337474\Quadrupole=0.7776882,-12.395450 8,11.6177626,0.,4.2306498,0.\PG=CS [SG(C7H6Br1)]\\@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 0 minutes 42.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 15:24:09 2019.