Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152789/Gau-3637.inp" -scrdir="/scratch/webmo-13362/152789/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3638. 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 4-Sep-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; ------------------ C4H8Br(+1) open Cs ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 Br 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.47137 B2 1.45565 B3 1.10577 B4 1.08975 B5 1.10577 B6 1.46976 B7 1.10335 B8 1.09119 B9 1.10335 B10 1.93437 B11 1.10187 B12 1.10187 A1 121.36963 A2 108.39619 A3 114.58483 A4 108.39619 A5 117.8656 A6 108.59053 A7 114.69024 A8 108.59053 A9 118.09374 A10 108.01722 A11 108.01722 D1 54.8086 D2 180. D3 -54.8086 D4 180. D5 -123.84018 D6 0. D7 123.84018 D8 0. D9 123.57666 D10 -123.57666 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 1.471369 3 6 0 1.242874 0.000000 2.229118 4 1 0 1.855608 0.857486 1.894467 5 1 0 1.114130 0.000000 3.311237 6 1 0 1.855608 -0.857486 1.894467 7 6 0 -1.299339 0.000000 2.158335 8 1 0 -1.338104 0.868619 2.837587 9 1 0 -2.165689 0.000000 1.494901 10 1 0 -1.338104 -0.868619 2.837587 11 35 0 1.706457 0.000000 -0.910924 12 1 0 -0.579511 -0.873006 -0.340813 13 1 0 -0.579511 0.873006 -0.340813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471369 0.000000 3 C 2.552196 1.455651 0.000000 4 H 2.787036 2.087481 1.105765 0.000000 5 H 3.493648 2.150907 1.089750 1.814472 0.000000 6 H 2.787036 2.087481 1.105765 1.714972 1.814472 7 C 2.519264 1.469764 2.543198 3.280031 2.674700 8 H 3.255291 2.100375 2.790373 3.330074 2.644295 9 H 2.631528 2.165817 3.486743 4.131073 3.749172 10 H 3.255291 2.100375 2.790373 3.750828 2.644295 11 Br 1.934367 2.930411 3.174078 2.937302 4.263507 12 H 1.101874 2.093316 3.269216 3.731070 4.119226 13 H 1.101874 2.093316 3.269216 3.305529 4.119226 6 7 8 9 10 6 H 0.000000 7 C 3.280031 0.000000 8 H 3.750828 1.103352 0.000000 9 H 4.131073 1.091195 1.800611 0.000000 10 H 3.330074 1.103352 1.737238 1.800611 0.000000 11 Br 2.937302 4.295946 4.906646 4.558674 4.906646 12 H 3.305529 2.743361 3.702829 2.578361 3.267676 13 H 3.731070 2.743361 3.267676 2.578361 3.702829 11 12 13 11 Br 0.000000 12 H 2.512532 0.000000 13 H 2.512532 1.746012 0.000000 Stoichiometry C4H8Br(1+) Framework group CS[SG(C4H2Br),X(H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.904535 0.000000 2 6 0 -1.413289 0.495219 0.000000 3 6 0 -1.795376 -0.909391 0.000000 4 1 0 -1.303480 -1.404843 0.857486 5 1 0 -2.870595 -1.086761 0.000000 6 1 0 -1.303480 -1.404843 -0.857486 7 6 0 -2.434598 1.552164 0.000000 8 1 0 -3.097822 1.400439 0.868619 9 1 0 -2.038360 2.568875 0.000000 10 1 0 -3.097822 1.400439 -0.868619 11 35 0 1.349681 -0.481155 0.000000 12 1 0 0.166147 1.555981 -0.873006 13 1 0 0.166147 1.555981 0.873006 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1668892 1.4638382 1.2696508 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 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 **** 5 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 **** 6 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 **** 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 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 **** 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 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 76 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 318.4754656954 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+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= 106 RedAO= T EigKep= 1.06D-03 NBF= 76 30 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 76 30 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=24501682. 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) = -2728.64413668 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0064 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -483.08360 -62.04588 -56.56689 -56.56253 -56.56248 Alpha occ. eigenvalues -- -10.52256 -10.45613 -10.40965 -10.40518 -8.75744 Alpha occ. eigenvalues -- -6.71258 -6.69773 -6.69768 -2.82794 -2.82380 Alpha occ. eigenvalues -- -2.82376 -2.81190 -2.81189 -1.07972 -0.98176 Alpha occ. eigenvalues -- -0.93577 -0.88796 -0.76093 -0.69238 -0.68896 Alpha occ. eigenvalues -- -0.66628 -0.62686 -0.60673 -0.59798 -0.59605 Alpha occ. eigenvalues -- -0.56761 -0.45618 -0.45250 Alpha virt. eigenvalues -- -0.32710 -0.17924 -0.09981 -0.05906 -0.05729 Alpha virt. eigenvalues -- -0.05021 -0.05019 -0.03930 -0.03012 0.00229 Alpha virt. eigenvalues -- 0.00818 0.08032 0.08633 0.13733 0.24762 Alpha virt. eigenvalues -- 0.24863 0.26977 0.29619 0.30130 0.30783 Alpha virt. eigenvalues -- 0.34359 0.34481 0.34953 0.36469 0.39377 Alpha virt. eigenvalues -- 0.42419 0.46142 0.48599 0.50773 0.55135 Alpha virt. eigenvalues -- 0.56063 0.60938 0.62261 0.63680 0.65438 Alpha virt. eigenvalues -- 0.66369 0.70712 0.71253 0.73236 0.74393 Alpha virt. eigenvalues -- 0.76296 0.77963 0.82241 1.09927 1.14612 Alpha virt. eigenvalues -- 1.18339 1.23054 1.23501 1.41035 1.52785 Alpha virt. eigenvalues -- 1.59724 1.61438 1.66485 1.76192 1.77970 Alpha virt. eigenvalues -- 1.84962 1.86925 1.88225 1.98623 2.01183 Alpha virt. eigenvalues -- 2.10902 2.13001 2.14719 2.16645 2.33013 Alpha virt. eigenvalues -- 2.53681 2.55494 3.84327 4.02348 4.03618 Alpha virt. eigenvalues -- 4.20869 8.44961 72.95307 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -483.08360 -62.04588 -56.56689 -56.56253 -56.56248 1 1 C 1S 0.00000 -0.00002 0.00029 -0.00008 0.00000 2 2S -0.00001 -0.00010 0.00280 -0.00045 0.00000 3 2PX -0.00020 -0.00178 -0.00007 0.00004 0.00000 4 2PY 0.00022 0.00193 0.00017 -0.00015 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 6 3S -0.00006 -0.00048 -0.00716 0.00377 0.00000 7 3PX 0.00065 0.00566 0.00085 -0.00130 0.00000 8 3PY -0.00054 -0.00469 0.00282 -0.00094 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00069 10 4XX -0.00012 -0.00110 -0.00081 0.00004 0.00000 11 4YY -0.00005 -0.00050 -0.00100 -0.00009 0.00000 12 4ZZ -0.00002 -0.00017 0.00098 -0.00009 0.00000 13 4XY 0.00002 0.00019 0.00148 -0.00002 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 16 2 C 1S 0.00000 -0.00001 -0.00015 0.00003 0.00000 17 2S -0.00009 -0.00077 -0.00061 0.00019 0.00000 18 2PX 0.00005 0.00039 -0.00042 -0.00003 0.00000 19 2PY -0.00002 -0.00014 0.00044 0.00002 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00006 21 3S 0.00025 0.00212 0.00341 -0.00348 0.00000 22 3PX 0.00028 0.00246 0.00586 -0.00162 0.00000 23 3PY 0.00049 0.00433 -0.00383 0.00105 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 25 4XX 0.00012 0.00102 -0.00009 0.00006 0.00000 26 4YY 0.00001 0.00010 -0.00005 -0.00013 0.00000 27 4ZZ 0.00001 0.00005 -0.00047 0.00001 0.00000 28 4XY -0.00001 -0.00008 0.00020 -0.00006 0.00000 29 4XZ 0.00000 0.00000 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4XY 0.00792 14 4XZ 0.00305 15 4YZ 0.01089 16 2 C 1S 1.99236 17 2S 0.77567 18 2PX 0.79791 19 2PY 0.81995 20 2PZ 0.26027 21 3S 0.52727 22 3PX 0.14938 23 3PY 0.15598 24 3PZ 0.19917 25 4XX 0.00075 26 4YY 0.00157 27 4ZZ -0.02472 28 4XY 0.01457 29 4XZ 0.00626 30 4YZ 0.00701 31 3 C 1S 1.99186 32 2S 0.67997 33 2PX 0.76448 34 2PY 0.69314 35 2PZ 0.71764 36 3S 0.68213 37 3PX 0.38469 38 3PY 0.21752 39 3PZ 0.38924 40 4XX 0.00977 41 4YY -0.00170 42 4ZZ 0.00378 43 4XY 0.00631 44 4XZ 0.00637 45 4YZ 0.00259 46 4 H 1S 0.49333 47 2S 0.22831 48 5 H 1S 0.51678 49 2S 0.24366 50 6 H 1S 0.49333 51 2S 0.22831 52 7 C 1S 1.99184 53 2S 0.67884 54 2PX 0.71578 55 2PY 0.72907 56 2PZ 0.72479 57 3S 0.68446 58 3PX 0.30781 59 3PY 0.30091 60 3PZ 0.39248 61 4XX -0.00098 62 4YY 0.00470 63 4ZZ 0.00472 64 4XY 0.00953 65 4XZ 0.00695 66 4YZ 0.00218 67 8 H 1S 0.49820 68 2S 0.23097 69 9 H 1S 0.51656 70 2S 0.24460 71 10 H 1S 0.49820 72 2S 0.23097 73 11 Br 1S 2.00261 74 2S 2.18366 75 3S 0.74311 76 4S 1.67097 77 5S 1.20499 78 6S 0.80184 79 7PX 1.99688 80 7PY 1.99696 81 7PZ 1.99747 82 8PX 1.99244 83 8PY 1.99250 84 8PZ 1.99426 85 9PX 0.88218 86 9PY 0.88284 87 9PZ 1.05806 88 10PX 0.64358 89 10PY 0.61159 90 10PZ 0.89180 91 11XX 1.05510 92 11YY 1.05533 93 11ZZ 1.05550 94 11XY 1.99063 95 11XZ 1.99085 96 11YZ 1.99088 97 12XX 0.08037 98 12YY 0.07752 99 12ZZ 0.05331 100 12XY 0.03314 101 12XZ 0.01302 102 12YZ 0.01348 103 12 H 1S 0.49817 104 2S 0.20811 105 13 H 1S 0.49817 106 2S 0.20811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.227843 0.318380 -0.060207 -0.004547 0.004992 -0.004547 2 C 0.318380 4.854255 0.404892 -0.019749 -0.031720 -0.019749 3 C -0.060207 0.404892 5.202732 0.345902 0.369153 0.345902 4 H -0.004547 -0.019749 0.345902 0.425264 -0.016878 -0.016751 5 H 0.004992 -0.031720 0.369153 -0.016878 0.451831 -0.016878 6 H -0.004547 -0.019749 0.345902 -0.016751 -0.016878 0.425264 7 C -0.046878 0.369388 -0.053755 0.001956 -0.003267 0.001956 8 H 0.001577 -0.019500 -0.003177 -0.000373 0.001169 0.000181 9 H -0.001787 -0.036206 0.003986 -0.000122 0.000087 -0.000122 10 H 0.001577 -0.019500 -0.003177 0.000181 0.001169 -0.000373 11 Br 0.291738 -0.061258 -0.008375 0.007076 0.000946 0.007076 12 H 0.347464 -0.027906 0.001957 0.000383 -0.000079 -0.000703 13 H 0.347464 -0.027906 0.001957 -0.000703 -0.000079 0.000383 7 8 9 10 11 12 1 C -0.046878 0.001577 -0.001787 0.001577 0.291738 0.347464 2 C 0.369388 -0.019500 -0.036206 -0.019500 -0.061258 -0.027906 3 C -0.053755 -0.003177 0.003986 -0.003177 -0.008375 0.001957 4 H 0.001956 -0.000373 -0.000122 0.000181 0.007076 0.000383 5 H -0.003267 0.001169 0.000087 0.001169 0.000946 -0.000079 6 H 0.001956 0.000181 -0.000122 -0.000373 0.007076 -0.000703 7 C 5.205365 0.350618 0.377769 0.350618 0.003878 -0.002288 8 H 0.350618 0.432527 -0.018137 -0.015216 -0.000074 0.000303 9 H 0.377769 -0.018137 0.450856 -0.018137 0.000083 0.001442 10 H 0.350618 -0.015216 -0.018137 0.432527 -0.000074 -0.000724 11 Br 0.003878 -0.000074 0.000083 -0.000074 34.779252 -0.031703 12 H -0.002288 0.000303 0.001442 -0.000724 -0.031703 0.434485 13 H -0.002288 -0.000724 0.001442 0.000303 -0.031703 -0.016349 13 1 C 0.347464 2 C -0.027906 3 C 0.001957 4 H -0.000703 5 H -0.000079 6 H 0.000383 7 C -0.002288 8 H -0.000724 9 H 0.001442 10 H 0.000303 11 Br -0.031703 12 H -0.016349 13 H 0.434485 Mulliken charges: 1 1 C -0.423069 2 C 0.316581 3 C -0.547792 4 H 0.278363 5 H 0.239554 6 H 0.278363 7 C -0.553072 8 H 0.270826 9 H 0.238844 10 H 0.270826 11 Br 0.043138 12 H 0.293719 13 H 0.293719 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.164369 2 C 0.316581 3 C 0.248488 7 C 0.227424 11 Br 0.043138 Electronic spatial extent (au): = 872.6296 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.8703 Y= 2.7685 Z= 0.0000 Tot= 7.4072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6048 YY= -31.6360 ZZ= -39.7553 XY= -4.4568 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0605 YY= 0.0294 ZZ= -8.0899 XY= -4.4568 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7258 YYY= -3.6361 ZZZ= 0.0000 XYY= 1.2571 XXY= 3.3826 XXZ= 0.0000 XZZ= 7.8981 YZZ= -2.2488 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -548.2623 YYYY= -237.3352 ZZZZ= -57.2334 XXXY= 42.7373 XXXZ= 0.0000 YYYX= 71.6175 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -123.4067 XXZZ= -116.0240 YYZZ= -48.6486 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 27.8151 N-N= 3.184754656954D+02 E-N=-7.119701990544D+03 KE= 2.711361844198D+03 Symmetry A' KE= 2.328223579912D+03 Symmetry A" KE= 3.831382642854D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -483.083598 583.637943 2 O -62.045877 119.592548 3 O -56.566894 117.125409 4 O -56.562532 117.143692 5 O -56.562476 117.148220 6 O -10.522563 15.887150 7 O -10.456134 15.884101 8 O -10.409648 15.879617 9 O -10.405181 15.879206 10 O -8.757443 27.621323 11 O -6.712582 26.128181 12 O -6.697730 26.150622 13 O -6.697681 26.148379 14 O -2.827943 21.385210 15 O -2.823799 21.396939 16 O -2.823762 21.395742 17 O -2.811901 21.405092 18 O -2.811891 21.405392 19 O -1.079717 1.532819 20 O -0.981758 2.416892 21 O -0.935771 1.395879 22 O -0.887960 2.604503 23 O -0.760933 1.505879 24 O -0.692383 1.111316 25 O -0.688961 0.939485 26 O -0.666280 1.380293 27 O -0.626864 1.050893 28 O -0.606734 1.025914 29 O -0.597976 1.267384 30 O -0.596051 1.187655 31 O -0.567608 2.101557 32 O -0.456176 2.494021 33 O -0.452505 2.451667 34 V -0.327100 1.382107 35 V -0.179239 2.497072 36 V -0.099806 1.044224 37 V -0.059056 0.941234 38 V -0.057294 1.025538 39 V -0.050208 1.103922 40 V -0.050189 0.922539 41 V -0.039298 1.150928 42 V -0.030120 1.069189 43 V 0.002287 1.788257 44 V 0.008175 1.140545 45 V 0.080321 1.522046 46 V 0.086335 1.416366 47 V 0.137326 1.615363 48 V 0.247616 2.005143 49 V 0.248631 1.915119 50 V 0.269770 2.119465 51 V 0.296188 2.236449 52 V 0.301302 2.056553 53 V 0.307831 2.361870 54 V 0.343588 2.493257 55 V 0.344809 2.902247 56 V 0.349532 2.569787 57 V 0.364686 2.908376 58 V 0.393771 1.896694 59 V 0.424192 2.208958 60 V 0.461418 2.102347 61 V 0.485989 2.402296 62 V 0.507730 2.255711 63 V 0.551347 2.338660 64 V 0.560628 2.500020 65 V 0.609377 2.613498 66 V 0.622607 2.325115 67 V 0.636798 2.458776 68 V 0.654376 2.341281 69 V 0.663688 2.445672 70 V 0.707121 2.356719 71 V 0.712530 2.366190 72 V 0.732364 2.530326 73 V 0.743935 2.531799 74 V 0.762956 2.443305 75 V 0.779625 2.669395 76 V 0.822409 2.753513 77 V 1.099271 2.366669 78 V 1.146116 2.588396 79 V 1.183392 2.473780 80 V 1.230539 2.687011 81 V 1.235015 2.505708 82 V 1.410354 6.257123 83 V 1.527850 3.066108 84 V 1.597236 3.265911 85 V 1.614379 3.290450 86 V 1.664848 3.071436 87 V 1.761915 3.379781 88 V 1.779701 3.352548 89 V 1.849622 3.405796 90 V 1.869250 3.393926 91 V 1.882247 3.409311 92 V 1.986226 3.627546 93 V 2.011829 3.622142 94 V 2.109024 3.760276 95 V 2.130014 3.764475 96 V 2.147191 3.731612 97 V 2.166449 3.738968 98 V 2.330133 4.323157 99 V 2.536811 4.509144 100 V 2.554944 4.517065 101 V 3.843268 10.228238 102 V 4.023479 10.320263 103 V 4.036185 10.297387 104 V 4.208693 10.111228 105 V 8.449610 33.313578 106 V 72.953073 337.192211 Total kinetic energy from orbitals= 2.711361844198D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/152789/Gau-3638.EIn" output file "/scratch/webmo-13362/152789/Gau-3638.EOu" message file "/scratch/webmo-13362/152789/Gau-3638.EMs" fchk file "/scratch/webmo-13362/152789/Gau-3638.EFC" mat. el file "/scratch/webmo-13362/152789/Gau-3638.EUF" Writing Wrt12E file "/scratch/webmo-13362/152789/Gau-3638.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 5671 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: C4H8Br(+1) open Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.45611 2 C 1 s Val( 2s) 1.13734 -0.48026 3 C 1 s Ryd( 3s) 0.00088 1.04937 4 C 1 s Ryd( 4s) 0.00002 3.96883 5 C 1 px Val( 2p) 1.03722 -0.33631 6 C 1 px Ryd( 3p) 0.00498 0.40538 7 C 1 py Val( 2p) 1.15374 -0.36417 8 C 1 py Ryd( 3p) 0.00408 0.47451 9 C 1 pz Val( 2p) 1.29672 -0.36004 10 C 1 pz Ryd( 3p) 0.00233 0.47041 11 C 1 dxy Ryd( 3d) 0.00124 1.82369 12 C 1 dxz Ryd( 3d) 0.00055 1.56888 13 C 1 dyz Ryd( 3d) 0.00184 1.90204 14 C 1 dx2y2 Ryd( 3d) 0.00132 1.83805 15 C 1 dz2 Ryd( 3d) 0.00117 1.76904 16 C 2 s Cor( 1s) 2.00000 -10.52254 17 C 2 s Val( 2s) 0.97338 -0.40478 18 C 2 s Ryd( 3s) 0.00077 1.07484 19 C 2 s Ryd( 4s) 0.00003 3.71346 20 C 2 px Val( 2p) 1.06156 -0.29335 21 C 2 px Ryd( 3p) 0.00237 0.60130 22 C 2 py Val( 2p) 1.07894 -0.28688 23 C 2 py Ryd( 3p) 0.00329 0.60477 24 C 2 pz Val( 2p) 0.43755 -0.35292 25 C 2 pz Ryd( 3p) 0.00048 0.41380 26 C 2 dxy Ryd( 3d) 0.00109 2.08703 27 C 2 dxz Ryd( 3d) 0.00058 1.63219 28 C 2 dyz Ryd( 3d) 0.00071 1.63116 29 C 2 dx2y2 Ryd( 3d) 0.00116 2.07430 30 C 2 dz2 Ryd( 3d) 0.00056 1.92064 31 C 3 s Cor( 1s) 2.00000 -10.40516 32 C 3 s Val( 2s) 1.12349 -0.41764 33 C 3 s Ryd( 3s) 0.00042 1.07696 34 C 3 s Ryd( 4s) 0.00003 4.00596 35 C 3 px Val( 2p) 1.30111 -0.31680 36 C 3 px Ryd( 3p) 0.00454 0.52445 37 C 3 py Val( 2p) 1.08582 -0.28705 38 C 3 py Ryd( 3p) 0.00185 0.33542 39 C 3 pz Val( 2p) 1.25306 -0.32876 40 C 3 pz Ryd( 3p) 0.00018 0.41587 41 C 3 dxy Ryd( 3d) 0.00057 1.81806 42 C 3 dxz Ryd( 3d) 0.00136 1.74680 43 C 3 dyz Ryd( 3d) 0.00023 1.75702 44 C 3 dx2y2 Ryd( 3d) 0.00125 2.00361 45 C 3 dz2 Ryd( 3d) 0.00098 1.85430 46 H 4 s Val( 1s) 0.66010 -0.09917 47 H 4 s Ryd( 2s) 0.00095 0.49628 48 H 5 s Val( 1s) 0.70713 -0.07354 49 H 5 s Ryd( 2s) 0.00056 0.46774 50 H 6 s Val( 1s) 0.66010 -0.09917 51 H 6 s Ryd( 2s) 0.00095 0.49628 52 C 7 s Cor( 1s) 2.00000 -10.40963 53 C 7 s Val( 2s) 1.12472 -0.42250 54 C 7 s Ryd( 3s) 0.00039 1.06590 55 C 7 s Ryd( 4s) 0.00003 4.00520 56 C 7 px Val( 2p) 1.17618 -0.30715 57 C 7 px Ryd( 3p) 0.00259 0.39179 58 C 7 py Val( 2p) 1.19340 -0.30157 59 C 7 py Ryd( 3p) 0.00278 0.43383 60 C 7 pz Val( 2p) 1.26049 -0.32927 61 C 7 pz Ryd( 3p) 0.00017 0.41675 62 C 7 dxy Ryd( 3d) 0.00122 1.96325 63 C 7 dxz Ryd( 3d) 0.00102 1.91723 64 C 7 dyz Ryd( 3d) 0.00053 1.57870 65 C 7 dx2y2 Ryd( 3d) 0.00053 1.84142 66 C 7 dz2 Ryd( 3d) 0.00100 1.85240 67 H 8 s Val( 1s) 0.66979 -0.09936 68 H 8 s Ryd( 2s) 0.00040 0.47461 69 H 9 s Val( 1s) 0.71076 -0.08068 70 H 9 s Ryd( 2s) 0.00059 0.46922 71 H 10 s Val( 1s) 0.66979 -0.09936 72 H 10 s Ryd( 2s) 0.00040 0.47461 73 Br 11 s Cor( 2s) 2.00000 -51.10209 74 Br 11 s Cor( 1s) 2.00000 -475.14587 75 Br 11 s Cor( 3s) 1.99993 -27.61185 76 Br 11 s Val( 4s) 1.88699 -0.88011 77 Br 11 s Ryd( 5s) 0.00220 0.38778 78 Br 11 s Ryd( 6s) 0.00001 2.29402 79 Br 11 s Ryd( 7s) 0.00000 24.99516 80 Br 11 s Ryd( 8s) 0.00000 55.36896 81 Br 11 px Cor( 2p) 2.00000 -23.61568 82 Br 11 px Cor( 3p) 1.99998 -39.65386 83 Br 11 px Val( 4p) 1.51405 -0.42513 84 Br 11 px Ryd( 5p) 0.00198 0.47212 85 Br 11 py Cor( 2p) 2.00000 -23.61557 86 Br 11 py Cor( 3p) 1.99999 -39.65382 87 Br 11 py Val( 4p) 1.49878 -0.42090 88 Br 11 py Ryd( 5p) 0.00220 0.39158 89 Br 11 pz Cor( 2p) 2.00000 -23.60912 90 Br 11 pz Cor( 3p) 2.00000 -39.65096 91 Br 11 pz Val( 4p) 1.94988 -0.45105 92 Br 11 pz Ryd( 5p) 0.00115 0.38482 93 Br 11 dxy Cor( 3d) 1.99999 -2.82391 94 Br 11 dxy Ryd( 4d) 0.00444 0.67791 95 Br 11 dxz Cor( 3d) 2.00000 -2.81790 96 Br 11 dxz Ryd( 4d) 0.00114 0.40704 97 Br 11 dyz Cor( 3d) 2.00000 -2.81781 98 Br 11 dyz Ryd( 4d) 0.00066 0.40556 99 Br 11 dx2y2 Cor( 3d) 2.00000 -2.82378 100 Br 11 dx2y2 Ryd( 4d) 0.00176 0.49129 101 Br 11 dz2 Cor( 3d) 1.99999 -2.81592 102 Br 11 dz2 Ryd( 4d) 0.00163 0.47602 103 H 12 s Val( 1s) 0.65193 -0.09702 104 H 12 s Ryd( 2s) 0.00103 0.44712 105 H 13 s Val( 1s) 0.65193 -0.09702 106 H 13 s Ryd( 2s) 0.00103 0.44712 Population inversion found on atom Br 11 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.64342 2.00000 4.62502 0.01840 6.64342 C 2 0.43753 2.00000 3.55143 0.01104 5.56247 C 3 -0.77488 2.00000 4.76348 0.01140 6.77488 H 4 0.33895 0.00000 0.66010 0.00095 0.66105 H 5 0.29230 0.00000 0.70713 0.00056 0.70770 H 6 0.33895 0.00000 0.66010 0.00095 0.66105 C 7 -0.76505 2.00000 4.75479 0.01026 6.76505 H 8 0.32981 0.00000 0.66979 0.00040 0.67019 H 9 0.28865 0.00000 0.71076 0.00059 0.71135 H 10 0.32981 0.00000 0.66979 0.00040 0.67019 Br 11 0.13326 27.99987 6.84971 0.01716 34.86674 H 12 0.34705 0.00000 0.65193 0.00103 0.65295 H 13 0.34705 0.00000 0.65193 0.00103 0.65295 ==================================================================== * Total * 1.00000 35.99986 29.92595 0.07418 66.00000 Natural Population --------------------------------------------------------- Core 35.99986 ( 99.9996% of 36) Valence 29.92595 ( 99.7532% of 30) Natural Minimal Basis 65.92582 ( 99.8876% of 66) Natural Rydberg Basis 0.07418 ( 0.1124% of 66) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.49)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.97)2p( 2.58)3p( 0.01) C 3 [core]2s( 1.12)2p( 3.64)3p( 0.01) H 4 1s( 0.66) H 5 1s( 0.71) H 6 1s( 0.66) C 7 [core]2s( 1.12)2p( 3.63)3p( 0.01) H 8 1s( 0.67) H 9 1s( 0.71) H 10 1s( 0.67) Br 11 [core]4s( 1.89)4p( 4.96)4d( 0.01)5p( 0.01) H 12 1s( 0.65) H 13 1s( 0.65) 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 65.37941 0.62059 18 12 0 3 0 1 2 2 1.43 64.70382 1.29618 18 12 0 3 0 2 3 2 1.41 64.70382 1.29618 18 12 0 3 0 2 4 2 1.90 65.37941 0.62059 18 12 0 3 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 35.99986 (100.000% of 36) Valence Lewis 29.37955 ( 97.932% of 30) ================== ============================= Total Lewis 65.37941 ( 99.060% of 66) ----------------------------------------------------- Valence non-Lewis 0.58313 ( 0.884% of 66) Rydberg non-Lewis 0.03746 ( 0.057% of 66) ================== ============================= Total non-Lewis 0.62059 ( 0.940% of 66) ------------------------------------------------------- (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 7 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)Br 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 2)Br 11 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99993) CR ( 3)Br 11 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 4)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9. (1.99998) CR ( 5)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10. (2.00000) CR ( 6)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11. (1.99999) CR ( 7)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12. (2.00000) CR ( 8)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13. (2.00000) CR ( 9)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14. (1.99999) CR (10)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR (11)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR (12)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR (13)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 18. (1.99999) CR (14)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 19. (1.99645) LP ( 1)Br 11 s( 89.48%)p 0.12( 10.52%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9459 -0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2039 -0.0068 0.0000 0.0000 0.2521 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0019 20. (1.96266) LP ( 2)Br 11 s( 0.10%)p99.99( 99.83%)d 0.67( 0.07%) 0.0000 0.0000 0.0000 0.0299 0.0110 0.0001 -0.0003 -0.0001 0.0000 0.0000 -0.7193 0.0114 0.0000 0.0000 -0.6934 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0255 0.0000 -0.0035 21. (1.95168) LP ( 3)Br 11 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0151 0.0000 0.0000 0.0000 -0.0225 0.0000 0.0137 0.0000 0.0000 0.0000 0.0000 22. (1.98915) BD ( 1) C 1- C 2 ( 49.14%) 0.7010* C 1 s( 30.71%)p 2.25( 69.20%)d 0.00( 0.08%) 0.0000 0.5539 -0.0183 -0.0019 -0.7726 -0.0183 -0.3076 -0.0116 0.0000 0.0000 0.0158 0.0000 0.0000 0.0208 -0.0124 ( 50.86%) 0.7132* C 2 s( 32.55%)p 2.07( 67.39%)d 0.00( 0.06%) 0.0000 0.5705 -0.0042 -0.0009 0.7971 -0.0038 0.1965 0.0015 0.0000 0.0000 0.0092 0.0000 0.0000 0.0185 -0.0142 23. (1.99146) BD ( 1) C 1-Br 11 ( 52.50%) 0.7246* C 1 s( 19.75%)p 4.06( 80.13%)d 0.01( 0.11%) 0.0000 0.4443 0.0097 0.0009 0.5865 0.0015 -0.6757 0.0290 0.0000 0.0000 -0.0270 0.0000 0.0000 -0.0041 -0.0199 ( 47.50%) 0.6892*Br 11 s( 10.57%)p 8.40( 88.80%)d 0.06( 0.63%) 0.0000 0.0000 0.0000 -0.3222 -0.0438 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.6601 -0.0381 0.0000 0.0000 0.6701 0.0432 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.0000 -0.0409 24. (1.93048) BD ( 1) C 1- H 12 ( 66.68%) 0.8166* C 1 s( 24.78%)p 3.03( 75.13%)d 0.00( 0.09%) 0.0000 0.4978 0.0036 0.0005 0.1678 0.0217 0.4725 -0.0003 -0.7067 0.0015 0.0032 0.0019 -0.0236 -0.0077 0.0151 ( 33.32%) 0.5772* H 12 s(100.00%) 1.0000 0.0033 25. (1.93048) BD ( 1) C 1- H 13 ( 66.68%) 0.8166* C 1 s( 24.78%)p 3.03( 75.13%)d 0.00( 0.09%) 0.0000 0.4978 0.0036 0.0005 0.1678 0.0217 0.4725 -0.0003 0.7067 -0.0015 0.0032 -0.0019 0.0236 -0.0077 0.0151 ( 33.32%) 0.5772* H 13 s(100.00%) 1.0000 0.0033 26. (1.98843) BD ( 1) C 2- C 3 ( 52.11%) 0.7219* C 2 s( 33.95%)p 1.94( 65.99%)d 0.00( 0.05%) 0.0000 0.5827 -0.0005 -0.0003 -0.2246 -0.0029 -0.7807 0.0011 0.0000 0.0000 0.0101 0.0000 0.0000 -0.0162 -0.0130 ( 47.89%) 0.6920* C 3 s( 28.34%)p 2.53( 71.58%)d 0.00( 0.08%) 0.0000 0.5321 0.0144 0.0024 0.1975 -0.0040 0.8224 0.0199 0.0000 0.0000 0.0137 0.0000 0.0000 -0.0220 -0.0132 27. (1.98253) BD ( 1) C 2- C 7 ( 52.22%) 0.7226* C 2 s( 33.44%)p 1.99( 66.50%)d 0.00( 0.05%) 0.0000 0.5783 0.0017 0.0008 -0.5600 -0.0022 0.5928 -0.0079 0.0000 0.0000 -0.0188 0.0000 0.0000 -0.0030 -0.0134 ( 47.78%) 0.6913* C 7 s( 28.10%)p 2.56( 71.82%)d 0.00( 0.08%) 0.0000 0.5299 0.0135 0.0026 0.6073 0.0148 -0.5908 -0.0088 0.0000 0.0000 -0.0257 0.0000 0.0000 -0.0012 -0.0128 28. (1.91377) BD ( 1) C 3- H 4 ( 65.77%) 0.8110* C 3 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.09%) 0.0000 0.4728 -0.0066 -0.0005 0.3517 -0.0211 -0.3895 -0.0156 0.7067 -0.0030 -0.0095 0.0232 -0.0082 0.0021 0.0135 ( 34.23%) 0.5851* H 4 s(100.00%) 1.0000 0.0021 29. (1.98773) BD ( 1) C 3- H 5 ( 64.65%) 0.8041* C 3 s( 26.92%)p 2.71( 73.00%)d 0.00( 0.08%) 0.0000 0.5188 0.0015 -0.0011 -0.8438 0.0109 -0.1322 -0.0212 0.0000 0.0000 0.0029 0.0000 0.0000 0.0226 -0.0156 ( 35.35%) 0.5945* H 5 s(100.00%) 1.0000 0.0012 30. (1.91377) BD ( 1) C 3- H 6 ( 65.77%) 0.8110* C 3 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.09%) 0.0000 0.4728 -0.0066 -0.0005 0.3517 -0.0211 -0.3895 -0.0156 -0.7067 0.0030 -0.0095 -0.0232 0.0082 0.0021 0.0135 ( 34.23%) 0.5851* H 6 s(100.00%) 1.0000 0.0021 31. (1.92637) BD ( 1) C 7- H 8 ( 65.40%) 0.8087* C 7 s( 22.71%)p 3.40( 77.21%)d 0.00( 0.09%) 0.0000 0.4765 -0.0052 -0.0007 -0.5119 -0.0040 -0.1000 0.0237 0.7067 -0.0037 0.0058 -0.0195 -0.0142 0.0069 0.0142 ( 34.60%) 0.5883* H 8 s(100.00%) 1.0000 0.0006 32. (1.98822) BD ( 1) C 7- H 9 ( 64.43%) 0.8027* C 7 s( 26.47%)p 2.77( 73.45%)d 0.00( 0.08%) 0.0000 0.5145 -0.0004 -0.0008 0.3238 -0.0254 0.7931 0.0025 0.0000 0.0000 0.0187 0.0000 0.0000 -0.0135 -0.0156 ( 35.57%) 0.5964* H 9 s(100.00%) 1.0000 0.0009 33. (1.92637) BD ( 1) C 7- H 10 ( 65.40%) 0.8087* C 7 s( 22.71%)p 3.40( 77.21%)d 0.00( 0.09%) 0.0000 0.4765 -0.0052 -0.0007 -0.5119 -0.0040 -0.1000 0.0237 -0.7067 0.0037 0.0058 0.0195 0.0142 0.0069 0.0142 ( 34.60%) 0.5883* H 10 s(100.00%) 1.0000 0.0006 ---------------- non-Lewis ---------------------------------------------------- 34. (0.43769) LV ( 1) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0175 0.0000 0.0003 -0.0001 0.0000 0.0000 35. (0.03501) BD*( 1) C 1- C 2 ( 50.86%) 0.7132* C 1 s( 30.71%)p 2.25( 69.20%)d 0.00( 0.08%) 0.0000 -0.5539 0.0183 0.0019 0.7726 0.0183 0.3076 0.0116 0.0000 0.0000 -0.0158 0.0000 0.0000 -0.0208 0.0124 ( 49.14%) -0.7010* C 2 s( 32.55%)p 2.07( 67.39%)d 0.00( 0.06%) 0.0000 -0.5705 0.0042 0.0009 -0.7971 0.0038 -0.1965 -0.0015 0.0000 0.0000 -0.0092 0.0000 0.0000 -0.0185 0.0142 36. (0.01498) BD*( 1) C 1-Br 11 ( 47.50%) 0.6892* C 1 s( 19.75%)p 4.06( 80.13%)d 0.01( 0.11%) 0.0000 0.4443 0.0097 0.0009 0.5865 0.0015 -0.6757 0.0290 0.0000 0.0000 -0.0270 0.0000 0.0000 -0.0041 -0.0199 ( 52.50%) -0.7246*Br 11 s( 10.57%)p 8.40( 88.80%)d 0.06( 0.63%) 0.0000 0.0000 0.0000 -0.3222 -0.0438 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.6601 -0.0381 0.0000 0.0000 0.6701 0.0432 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.0000 -0.0409 37. (0.01316) BD*( 1) C 1- H 12 ( 33.32%) 0.5772* C 1 s( 24.78%)p 3.03( 75.13%)d 0.00( 0.09%) 0.0000 -0.4978 -0.0036 -0.0005 -0.1678 -0.0217 -0.4725 0.0003 0.7067 -0.0015 -0.0032 -0.0019 0.0236 0.0077 -0.0151 ( 66.68%) -0.8166* H 12 s(100.00%) -1.0000 -0.0033 38. (0.01316) BD*( 1) C 1- H 13 ( 33.32%) 0.5772* C 1 s( 24.78%)p 3.03( 75.13%)d 0.00( 0.09%) 0.0000 -0.4978 -0.0036 -0.0005 -0.1678 -0.0217 -0.4725 0.0003 -0.7067 0.0015 -0.0032 0.0019 -0.0236 0.0077 -0.0151 ( 66.68%) -0.8166* H 13 s(100.00%) -1.0000 -0.0033 39. (0.01570) BD*( 1) C 2- C 3 ( 47.89%) 0.6920* C 2 s( 33.95%)p 1.94( 65.99%)d 0.00( 0.05%) 0.0000 0.5827 -0.0005 -0.0003 -0.2246 -0.0029 -0.7807 0.0011 0.0000 0.0000 0.0101 0.0000 0.0000 -0.0162 -0.0130 ( 52.11%) -0.7219* C 3 s( 28.34%)p 2.53( 71.58%)d 0.00( 0.08%) 0.0000 0.5321 0.0144 0.0024 0.1975 -0.0040 0.8224 0.0199 0.0000 0.0000 0.0137 0.0000 0.0000 -0.0220 -0.0132 40. (0.01590) BD*( 1) C 2- C 7 ( 47.78%) 0.6913* C 2 s( 33.44%)p 1.99( 66.50%)d 0.00( 0.05%) 0.0000 0.5783 0.0017 0.0008 -0.5600 -0.0022 0.5928 -0.0079 0.0000 0.0000 -0.0188 0.0000 0.0000 -0.0030 -0.0134 ( 52.22%) -0.7226* C 7 s( 28.10%)p 2.56( 71.82%)d 0.00( 0.08%) 0.0000 0.5299 0.0135 0.0026 0.6073 0.0148 -0.5908 -0.0088 0.0000 0.0000 -0.0257 0.0000 0.0000 -0.0012 -0.0128 41. (0.00762) BD*( 1) C 3- H 4 ( 34.23%) 0.5851* C 3 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.09%) 0.0000 -0.4728 0.0066 0.0005 -0.3517 0.0211 0.3895 0.0156 -0.7067 0.0030 0.0095 -0.0232 0.0082 -0.0021 -0.0135 ( 65.77%) -0.8110* H 4 s(100.00%) -1.0000 -0.0021 42. (0.00702) BD*( 1) C 3- H 5 ( 35.35%) 0.5945* C 3 s( 26.92%)p 2.71( 73.00%)d 0.00( 0.08%) 0.0000 -0.5188 -0.0015 0.0011 0.8438 -0.0109 0.1322 0.0212 0.0000 0.0000 -0.0029 0.0000 0.0000 -0.0226 0.0156 ( 64.65%) -0.8041* H 5 s(100.00%) -1.0000 -0.0012 43. (0.00762) BD*( 1) C 3- H 6 ( 34.23%) 0.5851* C 3 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.09%) 0.0000 -0.4728 0.0066 0.0005 -0.3517 0.0211 0.3895 0.0156 0.7067 -0.0030 0.0095 0.0232 -0.0082 -0.0021 -0.0135 ( 65.77%) -0.8110* H 6 s(100.00%) -1.0000 -0.0021 44. (0.00488) BD*( 1) C 7- H 8 ( 34.60%) 0.5883* C 7 s( 22.71%)p 3.40( 77.21%)d 0.00( 0.09%) 0.0000 -0.4765 0.0052 0.0007 0.5119 0.0040 0.1000 -0.0237 -0.7067 0.0037 -0.0058 0.0195 0.0142 -0.0069 -0.0142 ( 65.40%) -0.8087* H 8 s(100.00%) -1.0000 -0.0006 45. (0.00552) BD*( 1) C 7- H 9 ( 35.57%) 0.5964* C 7 s( 26.47%)p 2.77( 73.45%)d 0.00( 0.08%) 0.0000 -0.5145 0.0004 0.0008 -0.3238 0.0254 -0.7931 -0.0025 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0135 0.0156 ( 64.43%) -0.8027* H 9 s(100.00%) -1.0000 -0.0009 46. (0.00488) BD*( 1) C 7- H 10 ( 34.60%) 0.5883* C 7 s( 22.71%)p 3.40( 77.21%)d 0.00( 0.09%) 0.0000 -0.4765 0.0052 0.0007 0.5119 0.0040 0.1000 -0.0237 0.7067 -0.0037 -0.0058 -0.0195 -0.0142 -0.0069 -0.0142 ( 65.40%) -0.8087* H 10 s(100.00%) -1.0000 -0.0006 47. (0.00483) RY ( 1) C 1 s( 5.38%)p14.82( 79.73%)d 2.77( 14.89%) 0.0000 -0.0108 0.2312 -0.0149 -0.0414 0.8079 -0.0195 0.3775 0.0000 0.0000 -0.0174 0.0000 0.0000 -0.3846 0.0257 48. (0.00347) RY ( 2) C 1 s( 1.37%)p66.92( 91.98%)d 4.83( 6.64%) 0.0000 -0.0005 0.1171 0.0066 -0.0203 -0.4012 0.0308 0.8704 0.0000 0.0000 -0.2340 0.0000 0.0000 0.0887 -0.0617 49. (0.00326) RY ( 3) C 1 s( 0.00%)p 1.00( 70.70%)d 0.41( 29.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0113 0.8407 0.0000 -0.4030 0.3614 0.0000 0.0000 50. (0.00027) RY ( 4) C 1 s( 51.88%)p 0.20( 10.46%)d 0.73( 37.65%) 0.0000 0.0065 0.7088 -0.1281 0.0008 -0.3174 -0.0113 -0.0614 0.0000 0.0000 0.5079 0.0000 0.0000 -0.3083 0.1535 51. (0.00009) RY ( 5) C 1 s( 0.00%)p 1.00( 2.40%)d40.75( 97.60%) 52. (0.00009) RY ( 6) C 1 s( 26.09%)p 0.28( 7.28%)d 2.55( 66.63%) 53. (0.00006) RY ( 7) C 1 s( 19.22%)p 0.50( 9.63%)d 3.70( 71.16%) 54. (0.00001) RY ( 8) C 1 s( 85.65%)p 0.00( 0.26%)d 0.16( 14.09%) 55. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 27.02%)d 2.70( 72.98%) 56. (0.00000) RY (10) C 1 s( 10.38%)p 0.09( 0.94%)d 8.54( 88.68%) 57. (0.00345) RY ( 1) C 2 s( 1.14%)p85.11( 97.01%)d 1.62( 1.85%) 0.0000 -0.0005 0.1054 0.0171 0.0070 0.3713 -0.0078 -0.9122 0.0000 0.0000 -0.1297 0.0000 0.0000 0.0405 0.0060 58. (0.00229) RY ( 2) C 2 s( 0.44%)p99.99( 95.11%)d10.19( 4.45%) 0.0000 0.0056 0.0612 0.0242 0.0045 0.8987 0.0028 0.3787 0.0000 0.0000 -0.0966 0.0000 0.0000 -0.1874 -0.0065 59. (0.00077) RY ( 3) C 2 s( 84.16%)p 0.00( 0.29%)d 0.18( 15.55%) 0.0000 -0.0009 0.9174 0.0000 -0.0017 -0.0433 0.0067 0.0319 0.0000 0.0000 0.3806 0.0000 0.0000 -0.0362 -0.0964 60. (0.00073) RY ( 4) C 2 s( 0.00%)p 1.00( 6.08%)d15.45( 93.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 0.2465 0.0000 0.2073 0.9467 0.0000 0.0000 61. (0.00062) RY ( 5) C 2 s( 0.00%)p 1.00( 10.37%)d 8.64( 89.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0060 0.3220 0.0000 0.9038 -0.2818 0.0000 0.0000 62. (0.00059) RY ( 6) C 2 s( 0.88%)p 5.28( 4.64%)d99.99( 94.48%) 0.0000 -0.0013 0.0907 -0.0233 0.0240 -0.2030 0.0074 -0.0675 0.0000 0.0000 -0.3211 0.0000 0.0000 -0.9174 0.0096 63. (0.00049) RY ( 7) C 2 s( 13.21%)p 0.22( 2.85%)d 6.36( 83.94%) 0.0000 0.0008 0.3556 -0.0747 0.0069 -0.0986 -0.0190 0.1357 0.0000 0.0000 -0.8484 0.0000 0.0000 0.3458 -0.0076 64. (0.00029) RY ( 8) C 2 s( 0.00%)p 1.00( 83.55%)d 0.20( 16.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0159 0.9139 0.0000 -0.3743 -0.1561 0.0000 0.0000 65. (0.00003) RY ( 9) C 2 s( 60.99%)p 0.00( 0.14%)d 0.64( 38.87%) 66. (0.00001) RY (10) C 2 s( 39.25%)p 0.00( 0.07%)d 1.55( 60.69%) 67. (0.00357) RY ( 1) C 3 s( 0.07%)p99.99( 95.86%)d58.34( 4.07%) 0.0000 -0.0140 0.0196 -0.0108 -0.0283 -0.9708 0.0087 0.1238 0.0000 0.0000 -0.1849 0.0000 0.0000 -0.0806 -0.0001 68. (0.00031) RY ( 2) C 3 s( 19.15%)p 3.86( 73.95%)d 0.36( 6.90%) 0.0000 0.0149 0.4240 -0.1074 -0.0088 0.1624 -0.0296 0.8439 0.0000 0.0000 -0.2190 0.0000 0.0000 -0.0418 0.1388 69. (0.00022) RY ( 3) C 3 s( 0.00%)p 1.00( 74.45%)d 0.34( 25.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 0.8628 0.0000 -0.1012 0.4952 0.0000 0.0000 70. (0.00013) RY ( 4) C 3 s( 33.95%)p 0.11( 3.69%)d 1.84( 62.36%) 0.0000 -0.0070 0.4893 -0.3162 0.0235 -0.0856 0.0095 -0.1700 0.0000 0.0000 0.0789 0.0000 0.0000 0.7440 -0.2529 71. (0.00003) RY ( 5) C 3 s( 29.66%)p 0.76( 22.58%)d 1.61( 47.75%) 72. (0.00002) RY ( 6) C 3 s( 0.00%)p 1.00( 24.95%)d 3.01( 75.05%) 73. (0.00001) RY ( 7) C 3 s( 0.00%)p 1.00( 0.72%)d99.99( 99.28%) 74. (0.00000) RY ( 8) C 3 s( 18.71%)p 0.09( 1.60%)d 4.26( 79.69%) 75. (0.00000) RY ( 9) C 3 s( 32.21%)p 0.06( 1.88%)d 2.05( 65.91%) 76. (0.00000) RY (10) C 3 s( 66.27%)p 0.01( 0.64%)d 0.50( 33.09%) 77. (0.00096) RY ( 1) H 4 s(100.00%) -0.0021 1.0000 78. (0.00056) RY ( 1) H 5 s(100.00%) -0.0012 1.0000 79. (0.00096) RY ( 1) H 6 s(100.00%) -0.0021 1.0000 80. (0.00293) RY ( 1) C 7 s( 0.57%)p99.99( 93.15%)d11.02( 6.28%) 0.0000 -0.0058 0.0743 -0.0120 0.0182 0.7161 0.0226 0.6464 0.0000 0.0000 -0.0100 0.0000 0.0000 0.2468 0.0424 81. (0.00029) RY ( 2) C 7 s( 42.77%)p 1.18( 50.37%)d 0.16( 6.86%) 0.0000 0.0130 0.6293 -0.1776 -0.0223 0.4501 0.0105 -0.5482 0.0000 0.0000 0.2530 0.0000 0.0000 -0.0616 0.0279 82. (0.00019) RY ( 3) C 7 s( 0.00%)p 1.00( 64.88%)d 0.54( 35.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0115 0.8054 0.0000 0.4996 -0.3187 0.0000 0.0000 83. (0.00005) RY ( 4) C 7 s( 34.35%)p 1.22( 41.95%)d 0.69( 23.70%) 84. (0.00005) RY ( 5) C 7 s( 0.00%)p 1.00( 29.74%)d 2.36( 70.26%) 85. (0.00002) RY ( 6) C 7 s( 19.70%)p 0.48( 9.38%)d 3.60( 70.93%) 86. (0.00001) RY ( 7) C 7 s( 25.94%)p 0.10( 2.66%)d 2.75( 71.40%) 87. (0.00000) RY ( 8) C 7 s( 18.25%)p 0.06( 1.09%)d 4.42( 80.66%) 88. (0.00000) RY ( 9) C 7 s( 58.44%)p 0.03( 1.60%)d 0.68( 39.96%) 89. (0.00000) RY (10) C 7 s( 0.00%)p 1.00( 5.49%)d17.21( 94.51%) 90. (0.00040) RY ( 1) H 8 s(100.00%) -0.0006 1.0000 91. (0.00059) RY ( 1) H 9 s(100.00%) -0.0009 1.0000 92. (0.00040) RY ( 1) H 10 s(100.00%) -0.0006 1.0000 93. (0.00110) RY ( 1)Br 11 s( 0.00%)p 1.00( 63.73%)d 0.57( 36.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 0.7983 0.0000 0.0000 0.0000 -0.3314 0.0000 0.5028 0.0000 0.0000 0.0000 0.0000 94. (0.00091) RY ( 2)Br 11 s( 0.44%)p99.99( 48.60%)d99.99( 50.96%) 0.0000 0.0000 0.0000 0.0001 0.0621 0.0235 -0.0029 -0.0009 0.0000 0.0000 -0.0075 0.5084 0.0000 0.0000 -0.0040 0.4770 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0718 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7079 0.0000 0.0571 95. (0.00021) RY ( 3)Br 11 s( 36.26%)p 1.31( 47.56%)d 0.45( 16.18%) 0.0000 0.0000 0.0000 -0.0197 0.5998 0.0481 -0.0130 -0.0024 0.0000 0.0000 -0.0605 0.4575 0.0000 0.0000 0.0749 -0.5069 0.0000 0.0000 0.0000 0.0000 0.0000 0.3824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0127 0.0000 0.1242 96. (0.00005) RY ( 4)Br 11 s( 9.19%)p 1.13( 10.37%)d 8.76( 80.44%) 97. (0.00005) RY ( 5)Br 11 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 98. (0.00002) RY ( 6)Br 11 s( 28.89%)p 1.41( 40.69%)d 1.05( 30.42%) 99. (0.00001) RY ( 7)Br 11 s( 47.63%)p 0.75( 35.87%)d 0.35( 16.51%) 100. (0.00001) RY ( 8)Br 11 s( 11.61%)p 0.20( 2.27%)d 7.42( 86.12%) 101. (0.00000) RY ( 9)Br 11 s( 67.47%)p 0.23( 15.28%)d 0.26( 17.26%) 102. (0.00000) RY (10)Br 11 s( 98.87%)p 0.00( 0.18%)d 0.01( 0.95%) 103. (0.00000) RY (11)Br 11 s( 0.00%)p 1.00( 36.23%)d 1.76( 63.77%) 104. (0.00000) RY (12)Br 11 s( 99.49%)p 0.00( 0.04%)d 0.00( 0.47%) 105. (0.00103) RY ( 1) H 12 s(100.00%) -0.0033 1.0000 106. (0.00103) RY ( 1) H 13 s(100.00%) -0.0033 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 =============================================================================== 20. LP ( 2)Br 11 -- -- 90.0 45.7 -- -- -- -- 21. LP ( 3)Br 11 -- -- 178.1 151.0 -- -- -- -- 22. BD ( 1) C 1- C 2 90.0 196.2 90.0 200.2 4.0 90.0 14.3 1.8 23. BD ( 1) C 1-Br 11 90.0 314.2 90.0 311.7 2.5 -- -- -- 24. BD ( 1) C 1- H 12 142.4 75.7 144.3 73.0 2.5 -- -- -- 25. BD ( 1) C 1- H 13 37.6 75.7 35.7 73.0 2.5 -- -- -- 26. BD ( 1) C 2- C 3 90.0 254.8 -- -- -- 90.0 76.0 1.3 27. BD ( 1) C 2- C 7 90.0 134.0 -- -- -- 90.0 315.3 1.3 28. BD ( 1) C 3- H 4 39.2 314.8 36.9 313.7 2.3 -- -- -- 30. BD ( 1) C 3- H 6 140.8 314.8 143.1 313.7 2.3 -- -- -- 31. BD ( 1) C 7- H 8 38.1 192.9 36.6 192.4 1.5 -- -- -- 33. BD ( 1) C 7- H 10 141.9 192.9 143.4 192.4 1.5 -- -- -- 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 19. LP ( 1)Br 11 48. RY ( 2) C 1 0.52 1.50 0.025 20. LP ( 2)Br 11 35. BD*( 1) C 1- C 2 4.77 0.64 0.049 20. LP ( 2)Br 11 37. BD*( 1) C 1- H 12 0.76 0.68 0.020 20. LP ( 2)Br 11 38. BD*( 1) C 1- H 13 0.76 0.68 0.020 20. LP ( 2)Br 11 42. BD*( 1) C 3- H 5 0.66 0.72 0.020 20. LP ( 2)Br 11 47. RY ( 1) C 1 0.92 1.02 0.027 21. LP ( 3)Br 11 34. LV ( 1) C 2 0.89 0.10 0.008 21. LP ( 3)Br 11 37. BD*( 1) C 1- H 12 2.34 0.68 0.036 21. LP ( 3)Br 11 38. BD*( 1) C 1- H 13 2.34 0.68 0.036 21. LP ( 3)Br 11 49. RY ( 3) C 1 1.39 1.17 0.036 22. BD ( 1) C 1- C 2 39. BD*( 1) C 2- C 3 0.75 1.06 0.025 22. BD ( 1) C 1- C 2 42. BD*( 1) C 3- H 5 1.30 1.11 0.034 22. BD ( 1) C 1- C 2 67. RY ( 1) C 3 0.98 1.41 0.033 22. BD ( 1) C 1- C 2 80. RY ( 1) C 7 1.05 1.42 0.034 23. BD ( 1) C 1-Br 11 40. BD*( 1) C 2- C 7 2.76 0.92 0.045 23. BD ( 1) C 1-Br 11 57. RY ( 1) C 2 0.71 1.37 0.028 24. BD ( 1) C 1- H 12 34. LV ( 1) C 2 13.39 0.36 0.062 24. BD ( 1) C 1- H 12 39. BD*( 1) C 2- C 3 1.94 0.94 0.038 25. BD ( 1) C 1- H 13 34. LV ( 1) C 2 13.39 0.36 0.062 25. BD ( 1) C 1- H 13 39. BD*( 1) C 2- C 3 1.94 0.94 0.038 26. BD ( 1) C 2- C 3 40. BD*( 1) C 2- C 7 0.60 1.03 0.022 26. BD ( 1) C 2- C 3 45. BD*( 1) C 7- H 9 1.18 1.09 0.032 26. BD ( 1) C 2- C 3 48. RY ( 2) C 1 1.03 1.46 0.035 26. BD ( 1) C 2- C 3 80. RY ( 1) C 7 0.85 1.41 0.031 27. BD ( 1) C 2- C 7 35. BD*( 1) C 1- C 2 0.55 1.01 0.021 27. BD ( 1) C 2- C 7 36. BD*( 1) C 1-Br 11 3.00 0.70 0.041 27. BD ( 1) C 2- C 7 41. BD*( 1) C 3- H 4 0.51 1.04 0.021 27. BD ( 1) C 2- C 7 43. BD*( 1) C 3- H 6 0.51 1.04 0.021 27. BD ( 1) C 2- C 7 48. RY ( 2) C 1 1.04 1.46 0.035 27. BD ( 1) C 2- C 7 67. RY ( 1) C 3 0.93 1.39 0.032 28. BD ( 1) C 3- H 4 34. LV ( 1) C 2 16.39 0.33 0.065 28. BD ( 1) C 3- H 4 40. BD*( 1) C 2- C 7 2.04 0.88 0.038 29. BD ( 1) C 3- H 5 35. BD*( 1) C 1- C 2 4.11 0.88 0.054 29. BD ( 1) C 3- H 5 57. RY ( 1) C 2 0.80 1.34 0.029 30. BD ( 1) C 3- H 6 34. LV ( 1) C 2 16.39 0.33 0.065 30. BD ( 1) C 3- H 6 40. BD*( 1) C 2- C 7 2.04 0.88 0.038 31. BD ( 1) C 7- H 8 34. LV ( 1) C 2 14.78 0.33 0.063 31. BD ( 1) C 7- H 8 35. BD*( 1) C 1- C 2 1.88 0.87 0.036 32. BD ( 1) C 7- H 9 39. BD*( 1) C 2- C 3 3.61 0.91 0.051 32. BD ( 1) C 7- H 9 58. RY ( 2) C 2 0.74 1.40 0.029 33. BD ( 1) C 7- H 10 34. LV ( 1) C 2 14.78 0.33 0.063 33. BD ( 1) C 7- H 10 35. BD*( 1) C 1- C 2 1.88 0.87 0.036 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H8Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.45611 2. CR ( 1) C 2 2.00000 -10.52254 3. CR ( 1) C 3 2.00000 -10.40516 4. CR ( 1) C 7 2.00000 -10.40963 5. CR ( 1)Br 11 2.00000 -51.10209 6. CR ( 2)Br 11 2.00000 -475.14587 7. CR ( 3)Br 11 1.99993 -27.61185 8. CR ( 4)Br 11 2.00000 -23.61568 9. CR ( 5)Br 11 1.99998 -39.65386 10. CR ( 6)Br 11 2.00000 -23.61557 11. CR ( 7)Br 11 1.99999 -39.65382 12. CR ( 8)Br 11 2.00000 -23.60912 13. CR ( 9)Br 11 2.00000 -39.65096 14. CR (10)Br 11 1.99999 -2.82391 15. CR (11)Br 11 2.00000 -2.81790 16. CR (12)Br 11 2.00000 -2.81781 17. CR (13)Br 11 2.00000 -2.82378 18. CR (14)Br 11 1.99999 -2.81592 19. LP ( 1)Br 11 1.99645 -0.85762 48(v) 20. LP ( 2)Br 11 1.96266 -0.45231 35(v),47(v),37(v),38(v) 42(r) 21. LP ( 3)Br 11 1.95168 -0.45121 37(v),38(v),49(v),34(r) 22. BD ( 1) C 1- C 2 1.98915 -0.83608 42(v),80(v),67(v),39(g) 23. BD ( 1) C 1-Br 11 1.99146 -0.71917 40(v),57(v) 24. BD ( 1) C 1- H 12 1.93048 -0.71007 34(v),39(v) 25. BD ( 1) C 1- H 13 1.93048 -0.71007 34(v),39(v) 26. BD ( 1) C 2- C 3 1.98843 -0.82247 45(v),48(v),80(v),40(g) 27. BD ( 1) C 2- C 7 1.98253 -0.81661 36(v),48(v),67(v),35(g) 41(v),43(v) 28. BD ( 1) C 3- H 4 1.91377 -0.67770 34(v),40(v) 29. BD ( 1) C 3- H 5 1.98773 -0.68662 35(v),57(v) 30. BD ( 1) C 3- H 6 1.91377 -0.67770 34(v),40(v) 31. BD ( 1) C 7- H 8 1.92637 -0.68296 34(v),35(v) 32. BD ( 1) C 7- H 9 1.98822 -0.68964 39(v),58(v) 33. BD ( 1) C 7- H 10 1.92637 -0.68296 34(v),35(v) ------ non-Lewis ---------------------------------- 34. LV ( 1) C 2 0.43769 -0.35060 35. BD*( 1) C 1- C 2 0.03501 0.19106 36. BD*( 1) C 1-Br 11 0.01498 -0.11633 37. BD*( 1) C 1- H 12 0.01316 0.22832 38. BD*( 1) C 1- H 13 0.01316 0.22832 39. BD*( 1) C 2- C 3 0.01570 0.22513 40. BD*( 1) C 2- C 7 0.01590 0.20559 41. BD*( 1) C 3- H 4 0.00762 0.22527 42. BD*( 1) C 3- H 5 0.00702 0.26990 43. BD*( 1) C 3- H 6 0.00762 0.22527 44. BD*( 1) C 7- H 8 0.00488 0.22931 45. BD*( 1) C 7- H 9 0.00552 0.26269 46. BD*( 1) C 7- H 10 0.00488 0.22931 47. RY ( 1) C 1 0.00483 0.57230 48. RY ( 2) C 1 0.00347 0.64012 49. RY ( 3) C 1 0.00326 0.71606 50. RY ( 4) C 1 0.00027 1.30686 51. RY ( 5) C 1 0.00009 1.90322 52. RY ( 6) C 1 0.00009 1.80463 53. RY ( 7) C 1 0.00006 1.42667 54. RY ( 8) C 1 0.00001 3.52272 55. RY ( 9) C 1 0.00000 1.31717 56. RY (10) C 1 0.00000 2.04161 57. RY ( 1) C 2 0.00345 0.65453 58. RY ( 2) C 2 0.00229 0.70889 59. RY ( 3) C 2 0.00077 1.26376 60. RY ( 4) C 2 0.00073 1.55784 61. RY ( 5) C 2 0.00062 1.49826 62. RY ( 6) C 2 0.00059 1.96634 63. RY ( 7) C 2 0.00049 1.95492 64. RY ( 8) C 2 0.00029 0.61874 65. RY ( 9) C 2 0.00003 2.72948 66. RY (10) C 2 0.00001 2.79113 67. RY ( 1) C 3 0.00357 0.57778 68. RY ( 2) C 3 0.00031 0.60122 69. RY ( 3) C 3 0.00022 0.81794 70. RY ( 4) C 3 0.00013 1.82192 71. RY ( 5) C 3 0.00003 1.53649 72. RY ( 6) C 3 0.00002 1.45672 73. RY ( 7) C 3 0.00001 1.64083 74. RY ( 8) C 3 0.00000 1.67283 75. RY ( 9) C 3 0.00000 2.10151 76. RY (10) C 3 0.00000 3.29020 77. RY ( 1) H 4 0.00096 0.49504 78. RY ( 1) H 5 0.00056 0.46706 79. RY ( 1) H 6 0.00096 0.49504 80. RY ( 1) C 7 0.00293 0.58827 81. RY ( 2) C 7 0.00029 0.83858 82. RY ( 3) C 7 0.00019 0.90729 83. RY ( 4) C 7 0.00005 1.33704 84. RY ( 5) C 7 0.00005 1.38100 85. RY ( 6) C 7 0.00002 1.61043 86. RY ( 7) C 7 0.00001 2.05744 87. RY ( 8) C 7 0.00000 1.94922 88. RY ( 9) C 7 0.00000 3.15683 89. RY (10) C 7 0.00000 1.62013 90. RY ( 1) H 8 0.00040 0.47426 91. RY ( 1) H 9 0.00059 0.46868 92. RY ( 1) H 10 0.00040 0.47426 93. RY ( 1)Br 11 0.00110 0.34713 94. RY ( 2)Br 11 0.00091 0.36038 95. RY ( 3)Br 11 0.00021 0.33391 96. RY ( 4)Br 11 0.00005 1.37967 97. RY ( 5)Br 11 0.00005 0.32902 98. RY ( 6)Br 11 0.00002 0.71329 99. RY ( 7)Br 11 0.00001 0.72090 100. RY ( 8)Br 11 0.00001 0.63916 101. RY ( 9)Br 11 0.00000 1.12695 102. RY (10)Br 11 0.00000 16.26231 103. RY (11)Br 11 0.00000 0.52143 104. RY (12)Br 11 0.00000 64.00412 105. RY ( 1) H 12 0.00103 0.44518 106. RY ( 1) H 13 0.00103 0.44518 ------------------------------- Total Lewis 65.37941 ( 99.0597%) Valence non-Lewis 0.58313 ( 0.8835%) Rydberg non-Lewis 0.03746 ( 0.0568%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 11 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2009306 words of 99953977 available 7 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 7 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.62059, f(w)=0.95251 converged after 53 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.62059 0.04701 0.95251 0.95694 0.95694 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 1 0 0 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 0 0 7. C 0 1 0 0 0 0 0 1 1 1 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 9. H 0 0 0 0 0 0 1 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 11. Br 1 0 0 0 0 0 0 0 0 0 3 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 70.42 2 4.09 C 2- C 3, ( C 3- H 4) 3 4.09 C 2- C 3, ( C 3- H 6) 4 3.67 C 2- C 7, ( C 7- H 8) 5 3.67 C 2- C 7, ( C 7- H 10) 6 3.35 C 1- C 2, ( C 1- H 12) 7 3.35 C 1- C 2, ( C 1- H 13) 8 1.63 ( C 1- C 2), C 1-Br 11, C 2, (Br 11) 9 1.02 C 1-Br 11, ( C 1- H 12), (Br 11), H 12 10 1.02 C 1-Br 11, ( C 1- H 13), (Br 11), H 13 11 0.81 C 1- C 2, ( C 1-Br 11), ( C 2- C 7), Br 11 12 0.58 ( C 2- C 3), C 2- C 7, ( C 7- H 9), C 3 13 0.44 ( C 1- C 2), C 2- C 3, ( C 3- H 5), H 5 14 0.43 ( C 2- C 3), C 2- C 7, ( C 7- H 9), H 9 15 0.37 C 1- C 2, ( C 1-Br 11), ( C 2- C 7), C 7 16 0.36 ( C 1- C 2), C 2- C 3, ( C 3- H 5), C 1 17 0.23 C 2- C 3, ( C 2- C 7), ( C 3- H 4), C 7 18 0.23 C 2- C 3, ( C 2- C 7), ( C 3- H 6), C 7 19 0.11 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3 20 0.11 C 1- C 2, ( C 1- H 13), ( C 2- C 3), C 3 21-22 0.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0037 1.0567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0567 0.0163 1.0821 0.0000 0.0000 0.0000 1.0672 0.0000 0.0000 c 0.9604 --- 0.9486 0.0000 0.0000 0.0000 0.9419 0.0000 0.0000 i 0.0963 --- 0.1335 0.0000 0.0000 0.0000 0.1253 0.0000 0.0000 3. C t 0.0000 1.0821 0.0079 0.9568 0.9920 0.9568 0.0000 0.0000 0.0000 c 0.0000 0.9486 --- 0.6550 0.7012 0.6550 0.0000 0.0000 0.0000 i 0.0000 0.1335 --- 0.3018 0.2907 0.3018 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6550 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3018 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9920 0.0000 0.0044 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7012 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2907 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6550 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3018 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. C t 0.0000 1.0672 0.0000 0.0000 0.0000 0.0000 0.0084 0.9632 0.9899 c 0.0000 0.9419 0.0000 0.0000 0.0000 0.0000 --- 0.6666 0.7042 i 0.0000 0.1253 0.0000 0.0000 0.0000 0.0000 --- 0.2966 0.2857 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9632 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6666 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2966 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9899 0.0000 0.0043 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7042 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2857 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9632 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6666 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2966 0.0000 0.0000 11. Br t 1.0249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C t 0.0000 1.0249 0.9552 0.9552 c 0.0000 0.9389 0.6364 0.6364 i 0.0000 0.0860 0.3187 0.3187 2. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. C t 0.9632 0.0000 0.0000 0.0000 c 0.6666 0.0000 0.0000 0.0000 i 0.2966 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 11. Br t 0.0000 2.9714 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 12. H t 0.0000 0.0000 0.0102 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 13. H t 0.0000 0.0000 0.0000 0.0102 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9919 3.1722 0.8197 2. C 3.2060 2.8509 0.3550 3. C 3.9877 2.9599 1.0278 4. H 0.9568 0.6550 0.3018 5. H 0.9920 0.7012 0.2907 6. H 0.9568 0.6550 0.3018 7. C 3.9835 2.9794 1.0042 8. H 0.9632 0.6666 0.2966 9. H 0.9899 0.7042 0.2857 10. H 0.9632 0.6666 0.2966 11. Br 1.0249 0.9389 0.0860 12. H 0.9552 0.6364 0.3187 13. H 0.9552 0.6364 0.3187 $NRTSTR STR ! Wgt = 70.42% LONE 11 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 END END $END Maximum scratch memory used by NBO was 2233619 words Maximum scratch memory used by G09NBO was 65502 words Read Unf file /scratch/webmo-13362/152789/Gau-3638.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H8Br(+1) open Cs NAtoms= 13 NBasis= 106 NBsUse= 106 ICharg= 1 Multip= 1 NE= 66 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= 13 LenBuf= 4000 N= 13 0 0 0 0 Recovered energy= -2728.64413668 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C4H8Br1(1+)\BESSELMAN\04-Sep-2 017\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\C4H8Br(+1) open Cs\\1,1\C\C,1,1.471368542\C,2,1.455650964,1,121.3 696283\H,3,1.105765165,2,108.3961928,1,54.80860324,0\H,3,1.089750437,2 ,114.5848343,1,180.,0\H,3,1.105765165,2,108.3961928,1,-54.80860324,0\C ,2,1.469763521,1,117.8655955,3,180.,0\H,7,1.103351946,2,108.5905335,1, -123.8401759,0\H,7,1.091194671,2,114.6902383,1,0.,0\H,7,1.103351946,2, 108.5905335,1,123.8401759,0\Br,1,1.934366971,2,118.0937447,3,0.,0\H,1, 1.101873946,2,108.017216,3,123.5766632,0\H,1,1.101873946,2,108.017216, 3,-123.5766632,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-2728.6441367 \RMSD=3.993e-09\Dipole=-1.798161,0.,2.2932957\Quadrupole=2.2547163,-6. 014661,3.7599447,0.,-4.3961538,0.\PG=CS [SG(C4H2Br1),X(H6)]\\@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 0 minutes 38.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Sep 4 13:26:48 2017.