Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/153725/Gau-8185.inp" -scrdir="/scratch/webmo-13362/153725/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8186. 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 16-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) isomer C ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 Br 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 H 5 B7 1 A6 2 D5 0 C 1 B8 2 A7 3 D6 0 H 9 B9 1 A8 2 D7 0 H 9 B10 1 A9 2 D8 0 H 9 B11 1 A10 2 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.43922 B2 1.80134 B3 1.0916 B4 1.5444 B5 1.093 B6 1.09348 B7 1.09464 B8 1.6075 B9 1.09534 B10 1.09126 B11 1.09248 B12 1.09336 A1 124.95831 A2 120.2414 A3 113.51112 A4 110.71468 A5 108.41659 A6 111.84723 A7 100.30623 A8 103.82826 A9 111.71413 A10 112.00395 A11 111.97296 D1 -175.38373 D2 -144.88541 D3 68.94239 D4 -172.18837 D5 -52.8783 D6 97.57351 D7 178.61519 D8 -63.32443 D9 61.21859 D10 -15.97672 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 1.439220 3 35 0 1.476321 0.000000 2.471351 4 1 0 -0.939986 -0.075898 1.988998 5 6 0 -1.158447 0.814611 -0.616103 6 1 0 -1.019518 1.883254 -0.433494 7 1 0 -1.163272 0.645621 -1.696431 8 1 0 -2.130096 0.507488 -0.216330 9 6 0 -0.208447 -1.567768 -0.287597 10 1 0 -0.242803 -1.631137 -1.380563 11 1 0 0.626477 -2.161643 0.087971 12 1 0 -1.153053 -1.936455 0.118986 13 1 0 0.974770 0.279082 -0.409100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439220 0.000000 3 Br 2.878733 1.801338 0.000000 4 H 2.201238 1.091600 2.465151 0.000000 5 C 1.544401 2.495986 4.139803 2.761754 0.000000 6 H 2.184943 2.844841 4.267785 3.116580 1.092998 7 H 2.155900 3.406220 4.975408 3.762025 1.093475 8 H 2.200376 2.745123 4.526304 2.572970 1.094644 9 C 1.607500 2.341632 3.592789 2.818459 2.585758 10 H 2.150701 3.266610 4.522526 3.776080 2.721119 11 H 2.252313 2.625081 3.327978 3.227700 3.541153 12 H 2.256889 2.611974 4.024561 2.646510 2.847586 13 H 1.093356 2.108163 2.937080 3.089204 2.209131 6 7 8 9 10 6 H 0.000000 7 H 1.774094 0.000000 8 H 1.781369 1.773282 0.000000 9 C 3.548051 2.792058 2.829222 0.000000 10 H 3.721716 2.476017 3.080752 1.095341 0.000000 11 H 4.398001 3.777303 3.849098 1.091255 1.787086 12 H 3.861766 3.156415 2.653282 1.092483 1.780568 13 H 2.559521 2.522458 3.119219 2.196730 2.464785 11 12 13 11 H 0.000000 12 H 1.793990 0.000000 13 H 2.515060 3.116908 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389163 -0.066128 -0.348969 2 6 0 0.233328 -0.252764 0.488030 3 35 0 -1.473492 -0.038394 -0.046414 4 1 0 0.353626 -0.472673 1.550461 5 6 0 2.542294 -1.044019 -0.034021 6 1 0 2.272949 -2.064134 -0.319438 7 1 0 3.419109 -0.742308 -0.613550 8 1 0 2.810561 -1.029252 1.027139 9 6 0 1.802881 1.431909 0.061859 10 1 0 2.703447 1.626571 -0.530475 11 1 0 1.027034 2.152095 -0.203153 12 1 0 2.051906 1.511463 1.122603 13 1 0 1.127582 -0.051943 -1.410478 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6002611 1.4167281 1.2666051 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 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 **** 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 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 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 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 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 **** 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 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 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 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 317.3866679281 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.52D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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. Keep R1 ints in memory in canonical form, NReq=17180919. 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) = -2728.62625506 A.U. after 15 cycles NFock= 15 Conv=0.67D-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 -- -483.16716 -62.12906 -56.64998 -56.64718 -56.64534 Alpha occ. eigenvalues -- -10.53673 -10.42443 -10.39111 -10.36492 -8.84130 Alpha occ. eigenvalues -- -6.79445 -6.78602 -6.77933 -2.91124 -2.90947 Alpha occ. eigenvalues -- -2.90422 -2.89744 -2.89676 -1.09221 -1.00720 Alpha occ. eigenvalues -- -0.87911 -0.87100 -0.79099 -0.69042 -0.67084 Alpha occ. eigenvalues -- -0.62462 -0.61623 -0.58325 -0.56073 -0.55622 Alpha occ. eigenvalues -- -0.54794 -0.53127 -0.50973 Alpha virt. eigenvalues -- -0.33774 -0.19202 -0.08776 -0.07342 -0.03837 Alpha virt. eigenvalues -- -0.03290 -0.01465 -0.00437 0.00040 0.02755 Alpha virt. eigenvalues -- 0.03067 0.04404 0.05917 0.07867 0.20984 Alpha virt. eigenvalues -- 0.23015 0.23496 0.24763 0.25522 0.28871 Alpha virt. eigenvalues -- 0.29749 0.31010 0.32099 0.34960 0.38662 Alpha virt. eigenvalues -- 0.42426 0.46665 0.50766 0.52605 0.55073 Alpha virt. eigenvalues -- 0.60740 0.62809 0.63492 0.67236 0.68562 Alpha virt. eigenvalues -- 0.70623 0.71930 0.74234 0.74653 0.74942 Alpha virt. eigenvalues -- 0.78764 0.81409 0.91752 1.06295 1.14501 Alpha virt. eigenvalues -- 1.24379 1.32821 1.38264 1.41383 1.49931 Alpha virt. eigenvalues -- 1.53144 1.58982 1.65435 1.70408 1.73325 Alpha virt. eigenvalues -- 1.81251 1.83151 1.93116 1.98339 2.03245 Alpha virt. eigenvalues -- 2.06343 2.06758 2.21125 2.26509 2.31462 Alpha virt. eigenvalues -- 2.47414 2.49635 3.89335 3.98533 4.09468 Alpha virt. eigenvalues -- 4.31763 8.35447 72.64145 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -483.16716 -62.12906 -56.64998 -56.64718 -56.64534 1 1 C 1S 0.00001 0.00007 0.00016 -0.00001 -0.00008 2 2S -0.00005 -0.00045 0.00088 -0.00004 -0.00033 3 2PX -0.00002 -0.00018 -0.00051 -0.00003 0.00037 4 2PY 0.00000 -0.00002 0.00012 0.00014 -0.00005 5 2PZ 0.00002 0.00019 -0.00057 -0.00004 -0.00006 6 3S 0.00005 0.00060 -0.00443 0.00031 0.00125 7 3PX -0.00063 -0.00550 0.00706 0.00072 -0.00313 8 3PY -0.00016 -0.00138 -0.00040 -0.00076 0.00082 9 3PZ 0.00007 0.00063 0.00353 0.00066 -0.00013 10 4XX 0.00015 0.00131 -0.00015 0.00001 0.00003 11 4YY 0.00001 0.00002 0.00053 -0.00002 -0.00028 12 4ZZ 0.00003 0.00023 -0.00011 0.00004 -0.00016 13 4XY 0.00000 0.00003 -0.00014 -0.00009 0.00006 14 4XZ -0.00004 -0.00032 0.00020 -0.00001 0.00001 15 4YZ -0.00001 -0.00008 0.00009 0.00003 0.00005 16 2 C 1S -0.00003 -0.00025 -0.00012 -0.00002 0.00003 17 2S -0.00027 -0.00229 -0.00360 0.00002 0.00014 18 2PX 0.00024 0.00213 -0.00078 0.00002 -0.00024 19 2PY 0.00001 0.00006 -0.00004 0.00024 0.00005 20 2PZ 0.00006 0.00056 -0.00005 0.00010 -0.00011 21 3S 0.00027 0.00242 0.00617 0.00004 -0.00180 22 3PX -0.00073 -0.00635 -0.00469 -0.00007 0.00072 23 3PY -0.00015 -0.00134 0.00220 -0.00103 -0.00066 24 3PZ 0.00024 0.00214 -0.00683 -0.00060 0.00168 25 4XX 0.00008 0.00065 0.00413 -0.00017 0.00023 26 4YY -0.00002 -0.00016 -0.00028 0.00000 0.00006 27 4ZZ -0.00008 -0.00074 0.00029 -0.00006 -0.00021 28 4XY -0.00005 -0.00038 -0.00055 -0.00023 0.00000 29 4XZ 0.00012 0.00102 0.00136 -0.00009 -0.00023 30 4YZ 0.00002 0.00020 -0.00030 -0.00008 0.00012 31 3 Br 1S 0.99476 -0.42167 0.00033 -0.00001 0.00003 32 2S 0.03186 1.16546 -0.00174 -0.00003 0.00010 33 3S -0.04193 -0.27375 0.00240 0.00015 -0.00040 34 4S -0.04215 -0.39635 0.00098 0.00012 -0.00027 35 5S -0.02408 -0.20974 0.00052 -0.00011 -0.00002 36 6S -0.01838 -0.16030 0.00304 0.00056 -0.00035 37 7PX 0.00002 0.00098 0.93200 0.05126 -0.28838 38 7PY 0.00000 -0.00011 -0.09564 0.96258 -0.13810 39 7PZ 0.00000 0.00029 0.27681 0.15998 0.92333 40 8PX -0.00004 -0.00025 0.05898 0.00322 -0.01811 41 8PY 0.00000 -0.00001 -0.00604 0.06025 -0.00865 42 8PZ 0.00000 0.00000 0.01746 0.01001 0.05778 43 9PX 0.00018 0.00151 -0.01938 -0.00101 0.00564 44 9PY 0.00000 -0.00001 0.00191 -0.01770 0.00256 45 9PZ 0.00002 0.00016 -0.00550 -0.00292 -0.01700 46 10PX -0.00064 -0.00561 0.00468 0.00054 -0.00199 47 10PY 0.00009 0.00080 -0.00044 0.00782 -0.00118 48 10PZ -0.00021 -0.00186 0.00157 0.00132 0.00750 49 11XX 0.04006 0.35508 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0.00568 85 2S 0.00012 0.00085 0.01502 0.01722 -0.01131 86 2PX 0.00012 0.00059 0.00343 0.01333 -0.00255 87 2PY 0.00018 -0.00153 -0.03305 -0.04466 0.02338 88 2PZ 0.00023 0.00047 -0.00548 -0.00282 0.00786 89 3S 0.00030 0.00242 0.05039 0.04489 -0.02643 90 3PX 0.00036 0.00007 -0.00661 0.00041 -0.00340 91 3PY 0.00009 -0.00111 -0.02525 -0.02800 0.01182 92 3PZ -0.00044 -0.00010 -0.00583 -0.00331 0.01214 93 4XX -0.00012 0.00000 -0.00011 -0.00056 0.00165 94 4YY 0.00001 -0.00010 -0.00146 -0.00136 -0.00080 95 4ZZ 0.00014 0.00001 0.00018 0.00049 -0.00020 96 4XY -0.00008 0.00019 0.00326 0.00361 -0.00045 97 4XZ 0.00010 -0.00004 -0.00057 -0.00076 -0.00013 98 4YZ 0.00014 -0.00008 0.00055 0.00083 -0.00052 99 10 H 1S -0.00045 0.00047 0.00736 0.01014 -0.00042 100 2S -0.00131 0.00014 0.00221 0.00308 0.01484 101 11 H 1S 0.00005 -0.00091 -0.01486 -0.02319 0.00537 102 2S 0.00010 -0.00132 -0.02594 -0.03049 0.00700 103 12 H 1S 0.00063 0.00049 0.00224 0.00545 -0.00008 104 2S 0.00123 -0.00004 -0.00426 -0.00165 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0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 99 10 H 1S -0.00013 0.00000 0.00000 0.00000 0.00000 100 2S -0.00013 0.00002 -0.00002 -0.00001 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 -0.00002 0.00000 0.00000 103 12 H 1S -0.00014 0.00000 0.00000 0.00000 0.00000 104 2S 0.00024 0.00000 -0.00003 0.00003 0.00000 105 13 H 1S -0.00186 0.00000 -0.00001 0.00002 0.00000 106 2S -0.00659 -0.00014 -0.00017 0.00046 -0.00002 76 77 78 79 80 76 4XZ 0.00084 77 4YZ 0.00000 0.00038 78 6 H 1S 0.00007 0.00095 0.20891 79 2S 0.00001 0.00016 0.08986 0.09904 80 7 H 1S 0.00280 0.00038 -0.00038 -0.00517 0.20841 81 2S 0.00048 0.00006 -0.00471 -0.01147 0.08680 82 8 H 1S 0.00074 0.00001 -0.00041 -0.00532 -0.00037 83 2S 0.00016 0.00000 -0.00562 -0.01276 -0.00549 84 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00005 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00022 -0.00001 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00008 0.00110 -0.00041 90 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00011 91 3PY 0.00000 0.00001 0.00017 0.00182 -0.00049 92 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00016 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 10 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 100 2S 0.00000 0.00000 0.00000 0.00006 0.00056 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 -0.00012 0.00001 103 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00002 -0.00001 105 13 H 1S 0.00004 0.00002 0.00000 -0.00024 -0.00001 106 2S 0.00015 0.00004 -0.00039 -0.00111 -0.00047 81 82 83 84 85 81 2S 0.09231 82 8 H 1S -0.00469 0.20950 83 2S -0.01211 0.09421 0.10987 84 9 C 1S 0.00001 0.00000 0.00000 2.05201 85 2S -0.00016 0.00000 -0.00007 -0.01219 0.30438 86 2PX 0.00027 0.00000 0.00004 0.00000 0.00000 87 2PY -0.00070 -0.00001 -0.00020 0.00000 0.00000 88 2PZ 0.00002 0.00000 0.00013 0.00000 0.00000 89 3S -0.00162 -0.00039 -0.00178 -0.03530 0.24867 90 3PX 0.00076 0.00012 0.00056 0.00000 0.00000 91 3PY -0.00218 -0.00038 -0.00092 0.00000 0.00000 92 3PZ -0.00022 -0.00012 0.00010 0.00000 0.00000 93 4XX 0.00005 0.00000 0.00000 -0.00150 0.00078 94 4YY -0.00004 0.00000 -0.00004 -0.00126 -0.00393 95 4ZZ 0.00000 0.00000 0.00003 -0.00150 0.00075 96 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 98 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 99 10 H 1S 0.00050 0.00000 -0.00003 -0.00180 0.03025 100 2S 0.00347 -0.00003 -0.00038 -0.00079 0.01341 101 11 H 1S 0.00000 0.00000 0.00000 -0.00183 0.02941 102 2S 0.00004 0.00000 0.00000 -0.00054 0.01016 103 12 H 1S -0.00001 0.00000 0.00028 -0.00181 0.02881 104 2S -0.00018 0.00031 0.00262 -0.00051 0.00956 105 13 H 1S -0.00033 0.00000 0.00030 0.00000 -0.00009 106 2S -0.00165 0.00030 0.00295 0.00008 -0.00134 86 87 88 89 90 86 2PX 0.41538 87 2PY 0.00000 0.34178 88 2PZ 0.00000 0.00000 0.42846 89 3S 0.00000 0.00000 0.00000 0.33282 90 3PX 0.12108 0.00000 0.00000 0.00000 0.11054 91 3PY 0.00000 0.08307 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.11685 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00115 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00341 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00182 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 10 H 1S 0.06527 0.00238 0.02919 0.04042 0.04708 100 2S 0.03122 0.00132 0.01396 0.01639 0.03592 101 11 H 1S 0.05158 0.04183 0.00609 0.04206 0.03700 102 2S 0.02658 0.02266 0.00324 0.01324 0.02881 103 12 H 1S 0.00498 0.00033 0.09375 0.04417 0.00252 104 2S 0.00268 0.00017 0.04980 0.01687 0.00251 105 13 H 1S -0.00002 -0.00009 -0.00023 -0.00238 -0.00043 106 2S -0.00034 -0.00128 -0.00346 -0.00600 -0.00107 91 92 93 94 95 91 3PY 0.06528 92 3PZ 0.00000 0.09930 93 4XX 0.00000 0.00000 0.00096 94 4YY 0.00000 0.00000 -0.00001 0.00120 95 4ZZ 0.00000 0.00000 -0.00011 -0.00023 0.00157 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 10 H 1S 0.00162 0.02096 0.00278 -0.00085 -0.00006 100 2S 0.00154 0.01563 0.00225 -0.00146 -0.00022 101 11 H 1S 0.02488 0.00381 0.00158 0.00036 -0.00094 102 2S 0.02191 0.00329 0.00145 0.00074 -0.00190 103 12 H 1S -0.00025 0.06238 -0.00092 -0.00098 0.00660 104 2S -0.00013 0.05144 -0.00194 -0.00198 0.00482 105 13 H 1S -0.00120 -0.00167 0.00000 -0.00001 0.00003 106 2S -0.00198 -0.00617 -0.00013 -0.00026 0.00049 96 97 98 99 100 96 4XY 0.00116 97 4XZ 0.00000 0.00089 98 4YZ 0.00000 0.00000 0.00034 99 10 H 1S 0.00028 0.00309 0.00011 0.20650 100 2S 0.00006 0.00049 0.00002 0.08048 0.08063 101 11 H 1S 0.00355 0.00049 0.00041 -0.00038 -0.00423 102 2S 0.00063 0.00008 0.00007 -0.00493 -0.00974 103 12 H 1S 0.00001 0.00069 0.00003 -0.00036 -0.00434 104 2S 0.00000 0.00013 0.00001 -0.00520 -0.01076 105 13 H 1S 0.00000 0.00001 0.00005 -0.00001 -0.00056 106 2S 0.00000 0.00006 0.00015 -0.00069 -0.00247 101 102 103 104 105 101 11 H 1S 0.20931 102 2S 0.08859 0.09911 103 12 H 1S -0.00043 -0.00555 0.20861 104 2S -0.00568 -0.01264 0.08890 0.09978 105 13 H 1S -0.00001 -0.00032 0.00000 0.00030 0.21070 106 2S -0.00047 -0.00135 0.00027 0.00282 0.08675 106 106 2S 0.09823 Gross orbital populations: 1 1 1 C 1S 1.99240 2 2S 0.68890 3 2PX 0.69721 4 2PY 0.66005 5 2PZ 0.74056 6 3S 0.60704 7 3PX 0.22078 8 3PY 0.26362 9 3PZ 0.29731 10 4XX -0.00400 11 4YY -0.00334 12 4ZZ 0.00757 13 4XY 0.00707 14 4XZ 0.01144 15 4YZ 0.00591 16 2 C 1S 1.99235 17 2S 0.77400 18 2PX 0.70555 19 2PY 0.35297 20 2PZ 0.80786 21 3S 0.59477 22 3PX 0.17362 23 3PY 0.25515 24 3PZ 0.30075 25 4XX 0.00700 26 4YY -0.02299 27 4ZZ 0.01406 28 4XY 0.00891 29 4XZ 0.01038 30 4YZ 0.00222 31 3 Br 1S 2.00259 32 2S 2.18299 33 3S 0.74437 34 4S 1.67123 35 5S 1.24360 36 6S 0.73403 37 7PX 1.99649 38 7PY 1.99719 39 7PZ 1.99748 40 8PX 1.99157 41 8PY 1.99309 42 8PZ 1.99436 43 9PX 0.80568 44 9PY 0.94000 45 9PZ 1.08870 46 10PX 0.39644 47 10PY 0.70847 48 10PZ 0.78234 49 11XX 1.05515 50 11YY 1.05630 51 11ZZ 1.05573 52 11XY 1.99079 53 11XZ 1.99077 54 11YZ 1.99112 55 12XX 0.11747 56 12YY 0.06655 57 12ZZ 0.06046 58 12XY 0.02490 59 12XZ 0.02674 60 12YZ 0.01047 61 4 H 1S 0.51265 62 2S 0.19871 63 5 C 1S 1.99187 64 2S 0.67749 65 2PX 0.68025 66 2PY 0.70788 67 2PZ 0.73919 68 3S 0.66590 69 3PX 0.29846 70 3PY 0.31417 71 3PZ 0.36147 72 4XX -0.00023 73 4YY 0.00365 74 4ZZ 0.00740 75 4XY 0.00734 76 4XZ 0.00636 77 4YZ 0.00279 78 6 H 1S 0.51958 79 2S 0.26840 80 7 H 1S 0.51770 81 2S 0.26386 82 8 H 1S 0.52080 83 2S 0.28510 84 9 C 1S 1.99197 85 2S 0.68301 86 2PX 0.72889 87 2PY 0.61349 88 2PZ 0.75048 89 3S 0.69217 90 3PX 0.38128 91 3PY 0.23882 92 3PZ 0.36909 93 4XX 0.00491 94 4YY -0.00310 95 4ZZ 0.00796 96 4XY 0.00861 97 4XZ 0.00614 98 4YZ 0.00286 99 10 H 1S 0.51107 100 2S 0.24312 101 11 H 1S 0.52048 102 2S 0.26392 103 12 H 1S 0.51926 104 2S 0.26580 105 13 H 1S 0.51968 106 2S 0.24314 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097137 0.352437 -0.056564 -0.038712 0.333321 -0.028025 2 C 0.352437 5.034929 0.377134 0.347390 -0.040030 -0.004617 3 Br -0.056564 0.377134 34.436081 -0.042529 0.003394 0.000178 4 H -0.038712 0.347390 -0.042529 0.438747 -0.001627 0.000035 5 C 0.333321 -0.040030 0.003394 -0.001627 5.114193 0.376944 6 H -0.028025 -0.004617 0.000178 0.000035 0.376944 0.487662 7 H -0.025926 0.004224 -0.000138 -0.000035 0.376610 -0.021742 8 H -0.034510 -0.005118 0.000060 0.003698 0.377372 -0.024106 9 C 0.292345 -0.034888 -0.004602 -0.001555 -0.043509 0.003473 10 H -0.024319 0.003891 -0.000059 -0.000076 -0.004299 0.000070 11 H -0.028477 -0.005036 0.003709 0.000059 0.003603 -0.000120 12 H -0.031126 -0.005246 0.000222 0.002209 -0.002391 -0.000022 13 H 0.384949 -0.048473 0.000167 0.003766 -0.029606 -0.001745 7 8 9 10 11 12 1 C -0.025926 -0.034510 0.292345 -0.024319 -0.028477 -0.031126 2 C 0.004224 -0.005118 -0.034888 0.003891 -0.005036 -0.005246 3 Br -0.000138 0.000060 -0.004602 -0.000059 0.003709 0.000222 4 H -0.000035 0.003698 -0.001555 -0.000076 0.000059 0.002209 5 C 0.376610 0.377372 -0.043509 -0.004299 0.003603 -0.002391 6 H -0.021742 -0.024106 0.003473 0.000070 -0.000120 -0.000022 7 H 0.474315 -0.022662 -0.005001 0.004525 0.000044 -0.000198 8 H -0.022662 0.507785 -0.002926 -0.000442 -0.000001 0.003212 9 C -0.005001 -0.002926 5.185532 0.370473 0.370725 0.373770 10 H 0.004525 -0.000442 0.370473 0.448085 -0.019273 -0.020657 11 H 0.000044 -0.000001 0.370725 -0.019273 0.485612 -0.024304 12 H -0.000198 0.003212 0.373770 -0.020657 -0.024304 0.486200 13 H -0.002450 0.003544 -0.027277 -0.003730 -0.002140 0.003391 13 1 C 0.384949 2 C -0.048473 3 Br 0.000167 4 H 0.003766 5 C -0.029606 6 H -0.001745 7 H -0.002450 8 H 0.003544 9 C -0.027277 10 H -0.003730 11 H -0.002140 12 H 0.003391 13 H 0.482424 Mulliken charges: 1 1 C -0.192530 2 C 0.023404 3 Br 0.282948 4 H 0.288631 5 C -0.463974 6 H 0.212017 7 H 0.218435 8 H 0.194096 9 C -0.476559 10 H 0.245811 11 H 0.215601 12 H 0.214940 13 H 0.237181 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044651 2 C 0.312035 3 Br 0.282948 5 C 0.160575 9 C 0.199792 Electronic spatial extent (au): = 895.1713 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5715 Y= 0.1223 Z= 0.7105 Tot= 2.6706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4553 YY= -37.3136 ZZ= -38.2526 XY= 0.5829 XZ= 0.2886 YZ= -0.5757 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2185 YY= -3.6398 ZZ= -4.5788 XY= 0.5829 XZ= 0.2886 YZ= -0.5757 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.7131 YYY= 1.0089 ZZZ= 2.1337 XYY= -7.8316 XXY= 1.1968 XXZ= -5.8573 XZZ= -10.5641 YZZ= -1.0499 YYZ= -0.9146 XYZ= -0.3688 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -646.0795 YYYY= -186.2929 ZZZZ= -71.7745 XXXY= 3.0963 XXXZ= -3.6275 YYYX= 3.8857 YYYZ= 0.0948 ZZZX= 5.0953 ZZZY= -1.5553 XXYY= -141.7876 XXZZ= -132.4754 YYZZ= -46.0906 XXYZ= -1.1163 YYXZ= -0.2600 ZZXY= 1.6214 N-N= 3.173866679281D+02 E-N=-7.115450232173D+03 KE= 2.711384517134D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -483.167162 583.631240 2 O -62.129061 119.606156 3 O -56.649978 117.113256 4 O -56.647184 117.147149 5 O -56.645336 117.147294 6 O -10.536733 15.886694 7 O -10.424435 15.886455 8 O -10.391111 15.882988 9 O -10.364915 15.881989 10 O -8.841296 27.623023 11 O -6.794450 26.123829 12 O -6.786017 26.147681 13 O -6.779335 26.151899 14 O -2.911245 21.382731 15 O -2.909472 21.397128 16 O -2.904215 21.397000 17 O -2.897437 21.407586 18 O -2.896757 21.406579 19 O -1.092214 2.449580 20 O -1.007195 2.253151 21 O -0.879107 1.358424 22 O -0.871001 1.991811 23 O -0.790986 1.313828 24 O -0.690416 1.904492 25 O -0.670845 1.241281 26 O -0.624625 1.221169 27 O -0.616234 1.253079 28 O -0.583248 1.122538 29 O -0.560730 1.352340 30 O -0.556224 1.595187 31 O -0.547937 1.202357 32 O -0.531275 1.798673 33 O -0.509734 2.413671 34 V -0.337744 1.761266 35 V -0.192017 2.500538 36 V -0.087760 1.035469 37 V -0.073419 1.038057 38 V -0.038370 1.274454 39 V -0.032899 1.154273 40 V -0.014646 1.057781 41 V -0.004374 1.098037 42 V 0.000405 1.165088 43 V 0.027547 1.098317 44 V 0.030668 1.128278 45 V 0.044044 1.460584 46 V 0.059172 1.364240 47 V 0.078670 1.572550 48 V 0.209838 1.886681 49 V 0.230150 2.066239 50 V 0.234964 2.260081 51 V 0.247628 2.133842 52 V 0.255216 2.944417 53 V 0.288714 2.715778 54 V 0.297489 2.770310 55 V 0.310099 2.207718 56 V 0.320989 1.963736 57 V 0.349598 1.821286 58 V 0.386618 2.352656 59 V 0.424255 2.562332 60 V 0.466651 2.393099 61 V 0.507664 2.348820 62 V 0.526046 2.478218 63 V 0.550725 1.943044 64 V 0.607401 2.618106 65 V 0.628089 2.428863 66 V 0.634918 2.335388 67 V 0.672358 2.494903 68 V 0.685624 2.400725 69 V 0.706230 2.496100 70 V 0.719295 2.385313 71 V 0.742337 2.509511 72 V 0.746527 2.534721 73 V 0.749423 2.543695 74 V 0.787644 2.448580 75 V 0.814086 2.701764 76 V 0.917516 2.381523 77 V 1.062949 2.283096 78 V 1.145014 2.526116 79 V 1.243787 2.580078 80 V 1.328206 5.136766 81 V 1.382644 3.623473 82 V 1.413833 3.037823 83 V 1.499312 2.955999 84 V 1.531439 3.011474 85 V 1.589817 3.114799 86 V 1.654347 3.150202 87 V 1.704084 3.350007 88 V 1.733253 3.299928 89 V 1.812514 3.450846 90 V 1.831515 3.392881 91 V 1.931156 3.534431 92 V 1.983393 3.524162 93 V 2.032451 3.672056 94 V 2.063433 3.623962 95 V 2.067576 3.719175 96 V 2.211246 3.854391 97 V 2.265086 3.853667 98 V 2.314620 4.043401 99 V 2.474141 4.289450 100 V 2.496347 4.409446 101 V 3.893353 10.175633 102 V 3.985332 10.184343 103 V 4.094675 10.287264 104 V 4.317626 10.487831 105 V 8.354474 33.265276 106 V 72.641446 336.271480 Total kinetic energy from orbitals= 2.711384517134D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/153725/Gau-8186.EIn" output file "/scratch/webmo-13362/153725/Gau-8186.EOu" message file "/scratch/webmo-13362/153725/Gau-8186.EMs" fchk file "/scratch/webmo-13362/153725/Gau-8186.EFC" mat. el file "/scratch/webmo-13362/153725/Gau-8186.EUF" Writing Wrt12E file "/scratch/webmo-13362/153725/Gau-8186.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 1996-2017 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) isomer C NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.42439 2 C 1 s Val( 2s) 1.01783 -0.38240 3 C 1 s Ryd( 3s) 0.00125 1.26941 4 C 1 s Ryd( 4s) 0.00006 4.15174 5 C 1 px Val( 2p) 1.06046 -0.28651 6 C 1 px Ryd( 3p) 0.00514 0.50850 7 C 1 py Val( 2p) 1.02778 -0.29019 8 C 1 py Ryd( 3p) 0.00111 0.47351 9 C 1 pz Val( 2p) 1.23209 -0.30705 10 C 1 pz Ryd( 3p) 0.00423 0.68072 11 C 1 dxy Ryd( 3d) 0.00053 1.92039 12 C 1 dxz Ryd( 3d) 0.00126 1.96778 13 C 1 dyz Ryd( 3d) 0.00084 1.71531 14 C 1 dx2y2 Ryd( 3d) 0.00089 1.89720 15 C 1 dz2 Ryd( 3d) 0.00101 1.96206 16 C 2 s Cor( 1s) 2.00000 -10.53670 17 C 2 s Val( 2s) 1.14351 -0.52591 18 C 2 s Ryd( 3s) 0.00140 0.82766 19 C 2 s Ryd( 4s) 0.00006 3.87146 20 C 2 px Val( 2p) 1.00378 -0.37252 21 C 2 px Ryd( 3p) 0.00471 0.48012 22 C 2 py Val( 2p) 0.62584 -0.39600 23 C 2 py Ryd( 3p) 0.00339 0.39633 24 C 2 pz Val( 2p) 1.20910 -0.35274 25 C 2 pz Ryd( 3p) 0.00387 0.53977 26 C 2 dxy Ryd( 3d) 0.00155 1.59648 27 C 2 dxz Ryd( 3d) 0.00155 1.86439 28 C 2 dyz Ryd( 3d) 0.00042 1.54722 29 C 2 dx2y2 Ryd( 3d) 0.00161 1.78876 30 C 2 dz2 Ryd( 3d) 0.00200 1.80479 31 Br 3 s Cor( 2s) 2.00000 -50.49212 32 Br 3 s Cor( 1s) 2.00000 -475.23949 33 Br 3 s Cor( 3s) 1.99992 -28.38241 34 Br 3 s Val( 4s) 1.85215 -0.93223 35 Br 3 s Ryd( 5s) 0.00324 0.27449 36 Br 3 s Ryd( 6s) 0.00002 1.63388 37 Br 3 s Ryd( 7s) 0.00000 46.75966 38 Br 3 s Ryd( 8s) 0.00000 33.87974 39 Br 3 px Cor( 2p) 2.00000 -21.71197 40 Br 3 px Cor( 3p) 1.99997 -41.72965 41 Br 3 px Val( 4p) 1.19219 -0.46017 42 Br 3 px Ryd( 5p) 0.00326 0.32183 43 Br 3 py Cor( 2p) 2.00000 -21.70576 44 Br 3 py Cor( 3p) 2.00000 -41.72725 45 Br 3 py Val( 4p) 1.61670 -0.51093 46 Br 3 py Ryd( 5p) 0.00048 0.31919 47 Br 3 pz Cor( 2p) 2.00000 -21.70113 48 Br 3 pz Cor( 3p) 2.00000 -41.72534 49 Br 3 pz Val( 4p) 1.87669 -0.50832 50 Br 3 pz Ryd( 5p) 0.00211 0.32413 51 Br 3 dxy Cor( 3d) 1.99999 -2.90826 52 Br 3 dxy Ryd( 4d) 0.00437 0.37324 53 Br 3 dxz Cor( 3d) 1.99999 -2.90437 54 Br 3 dxz Ryd( 4d) 0.00305 0.50993 55 Br 3 dyz Cor( 3d) 2.00000 -2.89865 56 Br 3 dyz Ryd( 4d) 0.00039 0.27931 57 Br 3 dx2y2 Cor( 3d) 1.99998 -2.90855 58 Br 3 dx2y2 Ryd( 4d) 0.00439 0.55354 59 Br 3 dz2 Cor( 3d) 1.99999 -2.89923 60 Br 3 dz2 Ryd( 4d) 0.00148 0.40884 61 H 4 s Val( 1s) 0.70493 -0.10760 62 H 4 s Ryd( 2s) 0.00197 0.36631 63 C 5 s Cor( 1s) 1.99999 -10.36488 64 C 5 s Val( 2s) 1.11990 -0.37411 65 C 5 s Ryd( 3s) 0.00048 1.08211 66 C 5 s Ryd( 4s) 0.00002 4.05630 67 C 5 px Val( 2p) 1.11507 -0.25127 68 C 5 px Ryd( 3p) 0.00223 0.44944 69 C 5 py Val( 2p) 1.16949 -0.25339 70 C 5 py Ryd( 3p) 0.00242 0.49329 71 C 5 pz Val( 2p) 1.26596 -0.26616 72 C 5 pz Ryd( 3p) 0.00242 0.49159 73 C 5 dxy Ryd( 3d) 0.00087 1.92893 74 C 5 dxz Ryd( 3d) 0.00077 1.85327 75 C 5 dyz Ryd( 3d) 0.00041 1.72115 76 C 5 dx2y2 Ryd( 3d) 0.00078 1.83988 77 C 5 dz2 Ryd( 3d) 0.00132 1.96272 78 H 6 s Val( 1s) 0.72683 -0.04691 79 H 6 s Ryd( 2s) 0.00052 0.49066 80 H 7 s Val( 1s) 0.72009 -0.04627 81 H 7 s Ryd( 2s) 0.00047 0.50708 82 H 8 s Val( 1s) 0.74182 -0.06285 83 H 8 s Ryd( 2s) 0.00072 0.50642 84 C 9 s Cor( 1s) 1.99999 -10.39107 85 C 9 s Val( 2s) 1.14771 -0.41096 86 C 9 s Ryd( 3s) 0.00062 1.15859 87 C 9 s Ryd( 4s) 0.00001 3.95181 88 C 9 px Val( 2p) 1.24456 -0.28970 89 C 9 px Ryd( 3p) 0.00191 0.51556 90 C 9 py Val( 2p) 0.97076 -0.26123 91 C 9 py Ryd( 3p) 0.00203 0.42617 92 C 9 pz Val( 2p) 1.27112 -0.28533 93 C 9 pz Ryd( 3p) 0.00142 0.47922 94 C 9 dxy Ryd( 3d) 0.00108 1.86203 95 C 9 dxz Ryd( 3d) 0.00098 1.83969 96 C 9 dyz Ryd( 3d) 0.00024 1.68079 97 C 9 dx2y2 Ryd( 3d) 0.00066 1.81595 98 C 9 dz2 Ryd( 3d) 0.00141 1.93474 99 H 10 s Val( 1s) 0.70004 -0.05641 100 H 10 s Ryd( 2s) 0.00051 0.49220 101 H 11 s Val( 1s) 0.73098 -0.06325 102 H 11 s Ryd( 2s) 0.00074 0.47507 103 H 12 s Val( 1s) 0.73389 -0.06828 104 H 12 s Ryd( 2s) 0.00070 0.48393 105 H 13 s Val( 1s) 0.68972 -0.06093 106 H 13 s Ryd( 2s) 0.00183 0.44312 Population inversion found on atom Br 3 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.35447 1.99999 4.33815 0.01632 6.35447 C 2 -0.00279 2.00000 3.98223 0.02057 6.00279 Br 3 0.43965 27.99984 6.53773 0.02278 34.56035 H 4 0.29310 0.00000 0.70493 0.00197 0.70690 C 5 -0.68213 1.99999 4.67042 0.01172 6.68213 H 6 0.27265 0.00000 0.72683 0.00052 0.72735 H 7 0.27944 0.00000 0.72009 0.00047 0.72056 H 8 0.25746 0.00000 0.74182 0.00072 0.74254 C 9 -0.64450 1.99999 4.63414 0.01037 6.64450 H 10 0.29945 0.00000 0.70004 0.00051 0.70055 H 11 0.26828 0.00000 0.73098 0.00074 0.73172 H 12 0.26540 0.00000 0.73389 0.00070 0.73460 H 13 0.30845 0.00000 0.68972 0.00183 0.69155 ==================================================================== * Total * 1.00000 35.99982 29.91097 0.08921 66.00000 Natural Population --------------------------------------------------------- Core 35.99982 ( 99.9995% of 36) Valence 29.91097 ( 99.7032% of 30) Natural Minimal Basis 65.91079 ( 99.8648% of 66) Natural Rydberg Basis 0.08921 ( 0.1352% of 66) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.02)2p( 3.32)3p( 0.01) C 2 [core]2s( 1.14)2p( 2.84)3p( 0.01)3d( 0.01) Br 3 [core]4s( 1.85)4p( 4.69)4d( 0.01)5p( 0.01) H 4 1s( 0.70) C 5 [core]2s( 1.12)2p( 3.55)3p( 0.01) H 6 1s( 0.73) H 7 1s( 0.72) H 8 1s( 0.74) C 9 [core]2s( 1.15)2p( 3.49)3p( 0.01) H 10 1s( 0.70) H 11 1s( 0.73) H 12 1s( 0.73) H 13 1s( 0.69) 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 64.67874 1.32126 18 12 0 3 1 2 2 2 1.84 64.67401 1.32599 18 12 0 3 1 2 3 2 1.83 65.50964 0.49036 18 13 0 2 0 1 4 2 1.68 65.50964 0.49036 18 13 0 2 0 1 5 2 1.65 65.50964 0.49036 18 13 0 2 0 1 6 2 1.61 65.20169 0.79831 18 12 0 3 0 1 7 2 1.41 65.20169 0.79831 18 12 0 3 0 1 8 2 1.83 65.50964 0.49036 18 13 0 2 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 35.99982 ( 99.999% of 36) Valence Lewis 29.50982 ( 98.366% of 30) ================== ============================= Total Lewis 65.50964 ( 99.257% of 66) ----------------------------------------------------- Valence non-Lewis 0.44191 ( 0.670% of 66) Rydberg non-Lewis 0.04845 ( 0.073% of 66) ================== ============================= Total non-Lewis 0.49036 ( 0.743% of 66) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 2)Br 3 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 5. (1.99992) CR ( 3)Br 3 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 6. (2.00000) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7. (1.99997) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8. (2.00000) CR ( 6)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9. (2.00000) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10. (2.00000) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11. (2.00000) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12. (1.99999) CR (10)Br 3 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 13. (1.99999) CR (11)Br 3 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 14. (2.00000) CR (12)Br 3 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 15. (1.99998) CR (13)Br 3 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 16. (1.99999) CR (14)Br 3 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 17. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99999) CR ( 1) C 9 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 19. (1.99396) LP ( 1)Br 3 s( 86.06%)p 0.16( 13.93%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.9276 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.3407 0.0078 0.0000 0.0000 -0.0531 -0.0007 0.0000 0.0000 0.1425 0.0017 0.0000 -0.0025 0.0000 0.0047 0.0000 -0.0019 0.0000 0.0094 0.0000 -0.0006 20. (1.96779) LP ( 2)Br 3 s( 0.10%)p99.99( 99.85%)d 0.44( 0.04%) 0.0000 0.0000 0.0000 0.0315 -0.0039 0.0002 -0.0002 0.0001 0.0000 0.0000 0.3275 -0.0081 0.0000 0.0000 0.1484 -0.0029 0.0000 0.0000 -0.9321 0.0190 0.0000 0.0025 0.0000 -0.0169 0.0000 0.0019 0.0000 0.0074 0.0000 -0.0096 21. (1.98963) BD ( 1) C 1- C 2 ( 48.52%) 0.6965* C 1 s( 25.99%)p 2.84( 73.93%)d 0.00( 0.09%) 0.0000 0.5094 -0.0207 -0.0010 -0.7028 -0.0311 -0.1734 -0.0162 0.4626 -0.0006 0.0050 -0.0243 -0.0033 0.0151 -0.0003 ( 51.48%) 0.7175* C 2 s( 41.69%)p 1.40( 58.25%)d 0.00( 0.06%) 0.0000 0.6456 -0.0028 -0.0052 0.5766 0.0082 0.0455 -0.0066 -0.4977 -0.0107 0.0041 -0.0198 -0.0053 0.0139 0.0037 22. (1.94612) BD ( 1) C 1- C 5 ( 54.32%) 0.7370* C 1 s( 27.78%)p 2.60( 72.18%)d 0.00( 0.04%) 0.0000 0.5270 -0.0039 -0.0013 0.6296 -0.0032 -0.5431 -0.0036 0.1725 -0.0268 -0.0127 0.0076 -0.0110 -0.0006 -0.0072 ( 45.68%) 0.6758* C 5 s( 26.15%)p 2.82( 73.79%)d 0.00( 0.07%) 0.0000 0.5112 -0.0115 0.0034 -0.6476 -0.0070 0.5412 0.0080 -0.1592 -0.0118 -0.0211 0.0053 -0.0053 0.0044 -0.0120 23. (1.83951) BD ( 1) C 1- C 9 ( 54.23%) 0.7364* C 1 s( 21.66%)p 3.61( 78.28%)d 0.00( 0.06%) 0.0000 0.4654 0.0049 0.0002 0.2639 0.0043 0.8208 -0.0019 0.1972 -0.0220 -0.0012 -0.0009 0.0188 -0.0163 -0.0049 ( 45.77%) 0.6765* C 9 s( 24.19%)p 3.13( 75.74%)d 0.00( 0.07%) 0.0000 0.4918 -0.0045 -0.0026 -0.2435 0.0045 -0.8087 -0.0021 -0.2092 -0.0140 0.0144 0.0003 0.0091 -0.0168 -0.0122 24. (1.96756) BD ( 1) C 1- H 13 ( 65.58%) 0.8098* C 1 s( 24.57%)p 3.07( 75.35%)d 0.00( 0.08%) 0.0000 0.4956 0.0129 0.0022 -0.1952 0.0203 -0.0147 -0.0071 -0.8453 0.0131 0.0013 0.0160 -0.0021 0.0044 0.0226 ( 34.42%) 0.5867* H 13 s(100.00%) 1.0000 0.0048 25. (1.96134) BD ( 1) C 2-Br 3 ( 27.80%) 0.5273* C 2 s( 5.46%)p17.26( 94.28%)d 0.05( 0.26%) 0.0000 -0.2332 0.0143 -0.0015 0.4529 -0.0005 0.8040 -0.0550 0.2966 -0.0169 -0.0370 -0.0204 -0.0129 -0.0246 0.0026 ( 72.20%) 0.8497*Br 3 s( 3.30%)p29.22( 96.31%)d 0.12( 0.39%) 0.0000 0.0000 0.0000 0.1795 -0.0272 -0.0001 -0.0001 0.0000 0.0000 0.0000 -0.3548 -0.0260 0.0000 0.0000 0.9142 -0.0024 0.0000 0.0000 0.0271 -0.0098 0.0000 0.0516 0.0000 -0.0106 0.0000 0.0150 0.0000 -0.0225 0.0000 0.0198 26. (1.95833) BD ( 2) C 2-Br 3 ( 45.10%) 0.6716* C 2 s( 19.95%)p 4.00( 79.83%)d 0.01( 0.21%) 0.0000 0.4467 0.0006 0.0029 -0.6754 -0.0172 0.5632 -0.0381 -0.1518 0.0101 -0.0309 0.0127 -0.0111 0.0239 -0.0182 ( 54.90%) 0.7410*Br 3 s( 10.78%)p 8.22( 88.60%)d 0.06( 0.62%) 0.0000 0.0000 0.0000 -0.3249 0.0477 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.7996 0.0466 0.0000 0.0000 0.3691 -0.0095 0.0000 0.0000 0.3285 0.0151 0.0000 0.0101 0.0000 0.0430 0.0000 0.0024 0.0000 0.0597 0.0000 -0.0258 27. (1.98935) BD ( 1) C 2- H 4 ( 65.32%) 0.8082* C 2 s( 32.82%)p 2.04( 67.09%)d 0.00( 0.09%) 0.0000 0.5728 0.0055 0.0023 0.0620 -0.0112 -0.1643 -0.0027 0.8000 0.0007 -0.0004 0.0032 -0.0093 0.0013 0.0289 ( 34.68%) 0.5889* H 4 s(100.00%) 1.0000 0.0075 28. (1.98565) BD ( 1) C 5- H 6 ( 63.53%) 0.7971* C 5 s( 24.92%)p 3.01( 75.00%)d 0.00( 0.08%) 0.0000 0.4992 0.0015 -0.0009 -0.2248 0.0201 -0.8055 -0.0026 -0.2240 0.0047 0.0145 0.0050 0.0124 -0.0178 -0.0118 ( 36.47%) 0.6039* H 6 s(100.00%) 1.0000 0.0003 29. (1.98018) BD ( 1) C 5- H 7 ( 63.76%) 0.7985* C 5 s( 24.26%)p 3.12( 75.65%)d 0.00( 0.08%) 0.0000 0.4926 0.0017 -0.0008 0.6993 0.0050 0.2376 -0.0189 -0.4589 0.0090 0.0125 -0.0207 -0.0103 0.0113 -0.0011 ( 36.24%) 0.6020* H 7 s(100.00%) 1.0000 0.0003 30. (1.98994) BD ( 1) C 5- H 8 ( 62.88%) 0.7930* C 5 s( 24.63%)p 3.06( 75.28%)d 0.00( 0.09%) 0.0000 0.4963 0.0044 -0.0009 0.1981 0.0192 0.0177 -0.0169 0.8441 -0.0045 -0.0004 0.0085 0.0037 0.0010 0.0278 ( 37.12%) 0.6093* H 8 s(100.00%) 1.0000 0.0006 31. (1.95429) BD ( 1) C 9- H 10 ( 64.37%) 0.8023* C 9 s( 23.17%)p 3.31( 76.74%)d 0.00( 0.08%) 0.0000 0.4814 -0.0003 0.0005 0.7211 -0.0052 0.1935 0.0168 -0.4578 0.0092 0.0036 -0.0233 -0.0021 0.0165 0.0000 ( 35.63%) 0.5969* H 10 s(100.00%) 1.0000 0.0010 32. (1.99300) BD ( 1) C 9- H 11 ( 63.45%) 0.7966* C 9 s( 26.34%)p 2.79( 73.58%)d 0.00( 0.09%) 0.0000 0.5132 0.0000 0.0005 -0.6222 0.0149 0.5525 0.0169 -0.2069 0.0030 -0.0233 0.0101 -0.0075 0.0057 -0.0126 ( 36.55%) 0.6045* H 11 s(100.00%) 1.0000 0.0007 33. (1.99317) BD ( 1) C 9- H 12 ( 63.35%) 0.7959* C 9 s( 26.21%)p 2.81( 73.70%)d 0.00( 0.09%) 0.0000 0.5120 0.0023 0.0008 0.1795 0.0086 0.0400 0.0235 0.8382 -0.0008 0.0007 0.0098 -0.0004 0.0005 0.0281 ( 36.65%) 0.6054* H 12 s(100.00%) 1.0000 0.0009 ---------------- non-Lewis ---------------------------------------------------- 34. (0.02923) BD*( 1) C 1- C 2 ( 51.48%) 0.7175* C 1 s( 25.99%)p 2.84( 73.93%)d 0.00( 0.09%) 0.0000 -0.5094 0.0207 0.0010 0.7028 0.0311 0.1734 0.0162 -0.4626 0.0006 -0.0050 0.0243 0.0033 -0.0151 0.0003 ( 48.52%) -0.6965* C 2 s( 41.69%)p 1.40( 58.25%)d 0.00( 0.06%) 0.0000 -0.6456 0.0028 0.0052 -0.5766 -0.0082 -0.0455 0.0066 0.4977 0.0107 -0.0041 0.0198 0.0053 -0.0139 -0.0037 35. (0.01339) BD*( 1) C 1- C 5 ( 45.68%) 0.6758* C 1 s( 27.78%)p 2.60( 72.18%)d 0.00( 0.04%) 0.0000 -0.5270 0.0039 0.0013 -0.6296 0.0032 0.5431 0.0036 -0.1725 0.0268 0.0127 -0.0076 0.0110 0.0006 0.0072 ( 54.32%) -0.7370* C 5 s( 26.15%)p 2.82( 73.79%)d 0.00( 0.07%) 0.0000 -0.5112 0.0115 -0.0034 0.6476 0.0070 -0.5412 -0.0080 0.1592 0.0118 0.0211 -0.0053 0.0053 -0.0044 0.0120 36. (0.01381) BD*( 1) C 1- C 9 ( 45.77%) 0.6765* C 1 s( 21.66%)p 3.61( 78.28%)d 0.00( 0.06%) 0.0000 -0.4654 -0.0049 -0.0002 -0.2639 -0.0043 -0.8208 0.0019 -0.1972 0.0220 0.0012 0.0009 -0.0188 0.0163 0.0049 ( 54.23%) -0.7364* C 9 s( 24.19%)p 3.13( 75.74%)d 0.00( 0.07%) 0.0000 -0.4918 0.0045 0.0026 0.2435 -0.0045 0.8087 0.0021 0.2092 0.0140 -0.0144 -0.0003 -0.0091 0.0168 0.0122 37. (0.01896) BD*( 1) C 1- H 13 ( 34.42%) 0.5867* C 1 s( 24.57%)p 3.07( 75.35%)d 0.00( 0.08%) 0.0000 -0.4956 -0.0129 -0.0022 0.1952 -0.0203 0.0147 0.0071 0.8453 -0.0131 -0.0013 -0.0160 0.0021 -0.0044 -0.0226 ( 65.58%) -0.8098* H 13 s(100.00%) -1.0000 -0.0048 38. (0.22031) BD*( 1) C 2-Br 3 ( 72.20%) 0.8497* C 2 s( 5.46%)p17.26( 94.28%)d 0.05( 0.26%) 0.0000 0.2332 -0.0143 0.0015 -0.4529 0.0005 -0.8040 0.0550 -0.2966 0.0169 0.0370 0.0204 0.0129 0.0246 -0.0026 ( 27.80%) -0.5273*Br 3 s( 3.30%)p29.22( 96.31%)d 0.12( 0.39%) 0.0000 0.0000 0.0000 -0.1795 0.0272 0.0001 0.0001 0.0000 0.0000 0.0000 0.3548 0.0260 0.0000 0.0000 -0.9142 0.0024 0.0000 0.0000 -0.0271 0.0098 0.0000 -0.0516 0.0000 0.0106 0.0000 -0.0150 0.0000 0.0225 0.0000 -0.0198 39. (0.09511) BD*( 2) C 2-Br 3 ( 54.90%) 0.7410* C 2 s( 19.95%)p 4.00( 79.83%)d 0.01( 0.21%) 0.0000 0.4467 0.0006 0.0029 -0.6754 -0.0172 0.5632 -0.0381 -0.1518 0.0101 -0.0309 0.0127 -0.0111 0.0239 -0.0182 ( 45.10%) -0.6716*Br 3 s( 10.78%)p 8.22( 88.60%)d 0.06( 0.62%) 0.0000 0.0000 0.0000 -0.3249 0.0477 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.7996 0.0466 0.0000 0.0000 0.3691 -0.0095 0.0000 0.0000 0.3285 0.0151 0.0000 0.0101 0.0000 0.0430 0.0000 0.0024 0.0000 0.0597 0.0000 -0.0258 40. (0.02289) BD*( 1) C 2- H 4 ( 34.68%) 0.5889* C 2 s( 32.82%)p 2.04( 67.09%)d 0.00( 0.09%) 0.0000 -0.5728 -0.0055 -0.0023 -0.0620 0.0112 0.1643 0.0027 -0.8000 -0.0007 0.0004 -0.0032 0.0093 -0.0013 -0.0289 ( 65.32%) -0.8082* H 4 s(100.00%) -1.0000 -0.0075 41. (0.00417) BD*( 1) C 5- H 6 ( 36.47%) 0.6039* C 5 s( 24.92%)p 3.01( 75.00%)d 0.00( 0.08%) 0.0000 -0.4992 -0.0015 0.0009 0.2248 -0.0201 0.8055 0.0026 0.2240 -0.0047 -0.0145 -0.0050 -0.0124 0.0178 0.0118 ( 63.53%) -0.7971* H 6 s(100.00%) -1.0000 -0.0003 42. (0.00400) BD*( 1) C 5- H 7 ( 36.24%) 0.6020* C 5 s( 24.26%)p 3.12( 75.65%)d 0.00( 0.08%) 0.0000 -0.4926 -0.0017 0.0008 -0.6993 -0.0050 -0.2376 0.0189 0.4589 -0.0090 -0.0125 0.0207 0.0103 -0.0113 0.0011 ( 63.76%) -0.7985* H 7 s(100.00%) -1.0000 -0.0003 43. (0.00499) BD*( 1) C 5- H 8 ( 37.12%) 0.6093* C 5 s( 24.63%)p 3.06( 75.28%)d 0.00( 0.09%) 0.0000 -0.4963 -0.0044 0.0009 -0.1981 -0.0192 -0.0177 0.0169 -0.8441 0.0045 0.0004 -0.0085 -0.0037 -0.0010 -0.0278 ( 62.88%) -0.7930* H 8 s(100.00%) -1.0000 -0.0006 44. (0.00566) BD*( 1) C 9- H 10 ( 35.63%) 0.5969* C 9 s( 23.17%)p 3.31( 76.74%)d 0.00( 0.08%) 0.0000 -0.4814 0.0003 -0.0005 -0.7211 0.0052 -0.1935 -0.0168 0.4578 -0.0092 -0.0036 0.0233 0.0021 -0.0165 0.0000 ( 64.37%) -0.8023* H 10 s(100.00%) -1.0000 -0.0010 45. (0.00414) BD*( 1) C 9- H 11 ( 36.55%) 0.6045* C 9 s( 26.34%)p 2.79( 73.58%)d 0.00( 0.09%) 0.0000 -0.5132 0.0000 -0.0005 0.6222 -0.0149 -0.5525 -0.0169 0.2069 -0.0030 0.0233 -0.0101 0.0075 -0.0057 0.0126 ( 63.45%) -0.7966* H 11 s(100.00%) -1.0000 -0.0007 46. (0.00524) BD*( 1) C 9- H 12 ( 36.65%) 0.6054* C 9 s( 26.21%)p 2.81( 73.70%)d 0.00( 0.09%) 0.0000 -0.5120 -0.0023 -0.0008 -0.1795 -0.0086 -0.0400 -0.0235 -0.8382 0.0008 -0.0007 -0.0098 0.0004 -0.0005 -0.0281 ( 63.35%) -0.7959* H 12 s(100.00%) -1.0000 -0.0009 47. (0.00619) RY ( 1) C 1 s( 4.86%)p18.78( 91.36%)d 0.78( 3.78%) 0.0000 0.0138 0.2201 -0.0050 0.0037 0.7199 -0.0069 -0.1042 0.0443 0.6185 0.0435 0.0366 -0.0031 0.0126 0.1854 48. (0.00130) RY ( 2) C 1 s( 0.48%)p99.99( 90.06%)d19.85( 9.47%) 0.0000 -0.0089 -0.0448 0.0518 -0.0298 0.6573 -0.0116 -0.0511 -0.0021 -0.6818 -0.0831 -0.1565 0.0185 -0.1657 -0.1884 49. (0.00082) RY ( 3) C 1 s( 2.96%)p28.75( 85.24%)d 3.98( 11.80%) 0.0000 0.0130 0.1712 0.0129 -0.0115 0.1101 0.0030 0.9145 0.0113 -0.0608 0.0069 0.0702 -0.2580 0.2099 0.0487 50. (0.00073) RY ( 4) C 1 s( 37.45%)p 0.07( 2.59%)d 1.60( 59.96%) 0.0000 -0.0006 0.6102 -0.0468 -0.0238 -0.1275 -0.0147 0.0456 0.0148 -0.0810 -0.4662 0.2342 0.1958 -0.5122 0.1634 51. (0.00042) RY ( 5) C 1 s( 0.57%)p 3.62( 2.07%)d99.99( 97.36%) 0.0000 -0.0002 -0.0224 0.0722 -0.0102 -0.0028 0.0061 -0.1250 0.0116 -0.0691 0.4089 0.4831 -0.6312 -0.4172 0.0237 52. (0.00028) RY ( 6) C 1 s( 2.05%)p 5.20( 10.68%)d42.52( 87.27%) 0.0000 -0.0087 0.0614 0.1291 -0.0072 0.0716 0.0015 -0.1586 0.0194 -0.2759 0.0355 0.6511 0.2535 0.5353 0.3110 53. (0.00020) RY ( 7) C 1 s( 40.87%)p 0.09( 3.65%)d 1.36( 55.49%) 0.0000 0.0006 0.6128 -0.1819 0.0053 -0.0808 -0.0107 -0.0736 -0.0006 -0.1561 0.6717 -0.2550 0.1601 0.1018 -0.0512 54. (0.00012) RY ( 8) C 1 s( 23.19%)p 0.36( 8.31%)d 2.95( 68.50%) 0.0000 0.0049 -0.2986 0.3778 0.0007 0.0201 -0.0190 0.2839 0.0025 0.0419 0.3807 0.0302 0.5493 -0.4198 0.2474 55. (0.00004) RY ( 9) C 1 s( 41.30%)p 0.10( 3.94%)d 1.33( 54.76%) 56. (0.00000) RY (10) C 1 s( 46.26%)p 0.05( 2.38%)d 1.11( 51.36%) 57. (0.00615) RY ( 1) C 2 s( 4.63%)p14.60( 67.64%)d 5.99( 27.73%) 0.0000 -0.0117 0.2148 0.0053 0.0027 -0.2087 -0.0774 -0.7850 -0.0199 0.1010 -0.5096 0.0116 -0.0001 -0.0243 0.1298 58. (0.00536) RY ( 2) C 2 s( 0.02%)p99.99( 82.15%)d99.99( 17.83%) 0.0000 -0.0043 -0.0070 0.0097 0.0251 -0.7000 0.0231 0.2001 -0.0127 0.5387 0.1425 0.3154 -0.0753 -0.1187 0.1968 59. (0.00375) RY ( 3) C 2 s( 0.16%)p99.99( 91.10%)d54.31( 8.74%) 0.0000 0.0030 0.0109 0.0385 0.0169 0.5960 0.0063 -0.0943 0.0099 0.7392 0.0127 0.2388 0.0068 0.0661 -0.1607 60. (0.00152) RY ( 4) C 2 s( 70.22%)p 0.11( 7.41%)d 0.32( 22.38%) 0.0000 0.0061 0.8379 0.0016 -0.0183 0.1963 0.0106 0.1766 -0.0182 -0.0598 0.0980 0.0482 -0.1099 -0.2248 0.3863 61. (0.00029) RY ( 5) C 2 s( 25.52%)p 0.25( 6.50%)d 2.66( 67.97%) 0.0000 -0.0079 0.4838 -0.1453 0.0213 -0.2458 -0.0061 0.0526 0.0189 0.0321 0.0431 -0.0382 0.0384 0.5306 -0.6272 62. (0.00007) RY ( 6) C 2 s( 0.32%)p38.13( 12.20%)d99.99( 87.48%) 63. (0.00003) RY ( 7) C 2 s( 5.58%)p 1.41( 7.87%)d15.50( 86.55%) 64. (0.00002) RY ( 8) C 2 s( 11.22%)p 0.21( 2.35%)d 7.70( 86.43%) 65. (0.00001) RY ( 9) C 2 s( 17.76%)p 1.18( 20.92%)d 3.45( 61.32%) 66. (0.00000) RY (10) C 2 s( 64.65%)p 0.04( 2.41%)d 0.51( 32.94%) 67. (0.00207) RY ( 1)Br 3 s( 0.89%)p68.92( 61.32%)d42.47( 37.79%) 0.0000 0.0000 0.0000 0.0037 0.0941 -0.0042 -0.0020 -0.0014 0.0000 0.0000 -0.0132 0.3270 0.0000 0.0000 0.0079 0.0690 0.0000 0.0000 -0.0076 -0.7080 0.0000 -0.0409 0.0000 -0.4522 0.0000 0.0781 0.0000 0.2363 0.0000 -0.3313 68. (0.00079) RY ( 2)Br 3 s( 1.36%)p26.58( 36.23%)d45.79( 62.41%) 0.0000 0.0000 0.0000 0.0003 0.1167 0.0011 0.0020 -0.0014 0.0000 0.0000 -0.0034 0.1105 0.0000 0.0000 -0.0366 0.5904 0.0000 0.0000 -0.0104 0.0046 0.0000 0.7683 0.0000 0.1357 0.0000 0.1215 0.0000 0.0186 0.0000 0.0167 69. (0.00036) RY ( 3)Br 3 s( 17.72%)p 2.73( 48.34%)d 1.92( 33.94%) 0.0000 0.0000 0.0000 0.0231 0.4198 -0.0173 0.0129 0.0013 0.0000 0.0000 -0.0941 0.5836 0.0000 0.0000 0.0191 0.0400 0.0000 0.0000 -0.0293 0.3622 0.0000 -0.2066 0.0000 0.1655 0.0000 -0.1065 0.0000 0.5033 0.0000 0.0685 70. (0.00007) RY ( 4)Br 3 s( 15.82%)p 0.57( 8.97%)d 4.75( 75.21%) 71. (0.00005) RY ( 5)Br 3 s( 9.68%)p 4.94( 47.84%)d 4.39( 42.48%) 72. (0.00003) RY ( 6)Br 3 s( 40.60%)p 0.06( 2.48%)d 1.40( 56.92%) 73. (0.00001) RY ( 7)Br 3 s( 75.33%)p 0.17( 12.65%)d 0.16( 12.03%) 74. (0.00001) RY ( 8)Br 3 s( 10.76%)p 1.11( 11.97%)d 7.18( 77.27%) 75. (0.00000) RY ( 9)Br 3 s( 15.88%)p 2.24( 35.52%)d 3.06( 48.61%) 76. (0.00000) RY (10)Br 3 s( 46.65%)p 0.49( 22.65%)d 0.66( 30.70%) 77. (0.00000) RY (11)Br 3 s( 97.57%)p 0.01( 1.03%)d 0.01( 1.39%) 78. (0.00000) RY (12)Br 3 s( 67.50%)p 0.18( 12.30%)d 0.30( 20.21%) 79. (0.00201) RY ( 1) H 4 s(100.00%) -0.0075 1.0000 80. (0.00277) RY ( 1) C 5 s( 5.86%)p15.32( 89.71%)d 0.76( 4.43%) 0.0000 -0.0095 0.2416 0.0100 -0.0010 0.1831 -0.0037 -0.3664 -0.0163 -0.8538 -0.0198 0.1410 -0.0850 0.0575 0.1163 81. (0.00251) RY ( 2) C 5 s( 0.03%)p99.99( 92.55%)d99.99( 7.41%) 0.0000 -0.0019 0.0171 0.0063 0.0159 0.6498 0.0149 0.6904 -0.0045 -0.1615 -0.0176 0.0639 0.0007 -0.2634 -0.0192 82. (0.00030) RY ( 3) C 5 s( 49.68%)p 0.92( 45.52%)d 0.10( 4.80%) 0.0000 -0.0102 0.7001 0.0810 -0.0172 0.4328 0.0129 -0.3198 -0.0033 0.4064 -0.1635 -0.0602 0.0163 0.0332 -0.1274 83. (0.00012) RY ( 4) C 5 s( 30.66%)p 1.57( 48.22%)d 0.69( 21.12%) 0.0000 0.0165 0.4884 0.2604 0.0141 -0.4786 -0.0127 0.4433 0.0156 -0.2366 -0.1297 -0.2592 0.1138 0.1326 -0.3109 84. (0.00003) RY ( 5) C 5 s( 1.89%)p 3.94( 7.44%)d48.01( 90.67%) 85. (0.00000) RY ( 6) C 5 s( 2.88%)p 1.68( 4.85%)d32.08( 92.28%) 86. (0.00000) RY ( 7) C 5 s( 6.43%)p 0.37( 2.37%)d14.19( 91.20%) 87. (0.00000) RY ( 8) C 5 s( 30.95%)p 0.11( 3.37%)d 2.12( 65.68%) 88. (0.00000) RY ( 9) C 5 s( 14.29%)p 0.15( 2.13%)d 5.85( 83.58%) 89. (0.00000) RY (10) C 5 s( 57.37%)p 0.07( 4.13%)d 0.67( 38.50%) 90. (0.00052) RY ( 1) H 6 s(100.00%) -0.0003 1.0000 91. (0.00047) RY ( 1) H 7 s(100.00%) -0.0003 1.0000 92. (0.00072) RY ( 1) H 8 s(100.00%) -0.0006 1.0000 93. (0.00208) RY ( 1) C 9 s( 5.70%)p15.12( 86.14%)d 1.43( 8.16%) 0.0000 -0.0096 0.2384 0.0071 -0.0089 -0.4597 0.0053 0.5240 -0.0099 -0.6127 0.1676 0.0706 0.1336 0.0779 0.1569 94. (0.00182) RY ( 2) C 9 s( 11.93%)p 6.44( 76.81%)d 0.94( 11.26%) 0.0000 -0.0119 0.3451 -0.0006 0.0180 0.7743 -0.0012 0.0917 -0.0109 -0.3997 -0.2429 0.0873 0.1374 -0.1547 0.0565 95. (0.00043) RY ( 3) C 9 s( 60.37%)p 0.36( 21.49%)d 0.30( 18.14%) 0.0000 -0.0026 0.7763 -0.0322 -0.0074 -0.0220 -0.0058 0.1945 0.0064 0.4201 0.2400 -0.1513 -0.1835 -0.0661 -0.2507 96. (0.00011) RY ( 4) C 9 s( 7.57%)p10.06( 76.09%)d 2.16( 16.35%) 0.0000 0.0220 0.2495 -0.1136 0.0053 -0.1089 0.0200 -0.7356 0.0131 -0.4552 0.2486 0.0001 -0.1274 0.1562 -0.2471 97. (0.00002) RY ( 5) C 9 s( 12.71%)p 1.64( 20.90%)d 5.23( 66.39%) 98. (0.00001) RY ( 6) C 9 s( 2.18%)p 2.96( 6.45%)d41.92( 91.37%) 99. (0.00001) RY ( 7) C 9 s( 1.32%)p 2.54( 3.37%)d71.97( 95.31%) 100. (0.00000) RY ( 8) C 9 s( 1.20%)p 1.59( 1.91%)d80.72( 96.89%) 101. (0.00000) RY ( 9) C 9 s( 92.91%)p 0.01( 0.97%)d 0.07( 6.12%) 102. (0.00000) RY (10) C 9 s( 4.21%)p 1.45( 6.12%)d21.30( 89.67%) 103. (0.00051) RY ( 1) H 10 s(100.00%) -0.0010 1.0000 104. (0.00074) RY ( 1) H 11 s(100.00%) -0.0007 1.0000 105. (0.00070) RY ( 1) H 12 s(100.00%) -0.0009 1.0000 106. (0.00185) RY ( 1) H 13 s(100.00%) -0.0048 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 3 -- -- 20.0 205.9 -- -- -- -- 21. BD ( 1) C 1- C 2 54.4 189.2 57.4 193.3 4.5 130.8 5.0 6.2 22. BD ( 1) C 1- C 5 78.2 319.7 77.6 318.8 1.1 -- -- -- 23. BD ( 1) C 1- C 9 75.2 74.6 76.2 73.7 1.3 -- -- -- 24. BD ( 1) C 1- H 13 166.1 176.9 166.3 183.0 1.5 -- -- -- 25. BD ( 1) C 2-Br 3 107.3 172.8 108.2 232.9 57.0 89.7 296.2 58.2 26. BD ( 2) C 2-Br 3 107.3 172.8 101.0 145.2 27.5 69.4 24.8 30.4 27. BD ( 1) C 2- H 4 13.3 298.7 12.6 294.2 1.2 -- -- -- 31. BD ( 1) C 9- H 10 122.7 12.2 121.6 15.0 2.6 -- -- -- 33. BD ( 1) C 9- H 12 13.8 17.7 12.8 14.1 1.3 -- -- -- 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 3 34. BD*( 1) C 1- C 2 0.63 1.13 0.024 19. LP ( 1)Br 3 38. BD*( 1) C 2-Br 3 1.00 0.61 0.022 19. LP ( 1)Br 3 59. RY ( 3) C 2 1.04 1.70 0.037 20. LP ( 2)Br 3 34. BD*( 1) C 1- C 2 4.67 0.74 0.052 20. LP ( 2)Br 3 40. BD*( 1) C 2- H 4 4.69 0.76 0.053 20. LP ( 2)Br 3 58. RY ( 2) C 2 1.11 1.12 0.031 21. BD ( 1) C 1- C 2 35. BD*( 1) C 1- C 5 0.70 1.01 0.024 21. BD ( 1) C 1- C 2 37. BD*( 1) C 1- H 13 0.69 1.12 0.025 21. BD ( 1) C 1- C 2 42. BD*( 1) C 5- H 7 0.84 1.14 0.028 21. BD ( 1) C 1- C 2 44. BD*( 1) C 9- H 10 1.20 1.13 0.033 21. BD ( 1) C 1- C 2 80. RY ( 1) C 5 0.65 1.47 0.028 21. BD ( 1) C 1- C 2 81. RY ( 2) C 5 0.72 1.51 0.029 21. BD ( 1) C 1- C 2 94. RY ( 2) C 9 1.33 1.60 0.041 22. BD ( 1) C 1- C 5 34. BD*( 1) C 1- C 2 0.54 0.94 0.020 22. BD ( 1) C 1- C 5 37. BD*( 1) C 1- H 13 0.60 0.99 0.022 22. BD ( 1) C 1- C 5 39. BD*( 2) C 2-Br 3 5.64 0.56 0.050 22. BD ( 1) C 1- C 5 45. BD*( 1) C 9- H 11 1.08 1.00 0.029 22. BD ( 1) C 1- C 5 59. RY ( 3) C 2 0.72 1.50 0.029 22. BD ( 1) C 1- C 5 93. RY ( 1) C 9 0.97 1.42 0.033 23. BD ( 1) C 1- C 9 37. BD*( 1) C 1- H 13 0.50 0.96 0.020 23. BD ( 1) C 1- C 9 38. BD*( 1) C 2-Br 3 18.33 0.39 0.076 23. BD ( 1) C 1- C 9 41. BD*( 1) C 5- H 6 1.58 0.99 0.035 23. BD ( 1) C 1- C 9 57. RY ( 1) C 2 1.92 1.42 0.047 23. BD ( 1) C 1- C 9 80. RY ( 1) C 5 0.62 1.32 0.026 23. BD ( 1) C 1- C 9 81. RY ( 2) C 5 0.83 1.35 0.030 24. BD ( 1) C 1- H 13 38. BD*( 1) C 2-Br 3 1.51 0.38 0.022 24. BD ( 1) C 1- H 13 40. BD*( 1) C 2- H 4 3.17 0.93 0.048 24. BD ( 1) C 1- H 13 43. BD*( 1) C 5- H 8 1.85 0.97 0.038 24. BD ( 1) C 1- H 13 46. BD*( 1) C 9- H 12 1.75 0.96 0.037 24. BD ( 1) C 1- H 13 59. RY ( 3) C 2 0.74 1.47 0.029 24. BD ( 1) C 1- H 13 80. RY ( 1) C 5 0.59 1.31 0.025 25. BD ( 1) C 2-Br 3 36. BD*( 1) C 1- C 9 1.31 0.71 0.027 25. BD ( 1) C 2-Br 3 38. BD*( 1) C 2-Br 3 4.63 0.32 0.035 25. BD ( 1) C 2-Br 3 39. BD*( 2) C 2-Br 3 9.15 0.46 0.058 25. BD ( 1) C 2-Br 3 47. RY ( 1) C 1 0.64 1.43 0.027 25. BD ( 1) C 2-Br 3 69. RY ( 3)Br 3 0.57 0.88 0.020 26. BD ( 2) C 2-Br 3 35. BD*( 1) C 1- C 5 2.34 0.95 0.042 26. BD ( 2) C 2-Br 3 38. BD*( 1) C 2-Br 3 10.67 0.48 0.064 26. BD ( 2) C 2-Br 3 39. BD*( 2) C 2-Br 3 1.68 0.62 0.029 26. BD ( 2) C 2-Br 3 47. RY ( 1) C 1 1.57 1.59 0.045 27. BD ( 1) C 2- H 4 37. BD*( 1) C 1- H 13 2.19 1.05 0.043 27. BD ( 1) C 2- H 4 38. BD*( 1) C 2-Br 3 0.77 0.48 0.017 27. BD ( 1) C 2- H 4 39. BD*( 2) C 2-Br 3 0.69 0.62 0.018 27. BD ( 1) C 2- H 4 47. RY ( 1) C 1 1.80 1.59 0.048 27. BD ( 1) C 2- H 4 67. RY ( 1)Br 3 0.53 1.09 0.022 28. BD ( 1) C 5- H 6 36. BD*( 1) C 1- C 9 3.15 0.73 0.043 29. BD ( 1) C 5- H 7 34. BD*( 1) C 1- C 2 3.60 0.86 0.050 30. BD ( 1) C 5- H 8 37. BD*( 1) C 1- H 13 2.58 0.92 0.044 31. BD ( 1) C 9- H 10 34. BD*( 1) C 1- C 2 2.00 0.88 0.037 31. BD ( 1) C 9- H 10 38. BD*( 1) C 2-Br 3 1.21 0.36 0.019 32. BD ( 1) C 9- H 11 35. BD*( 1) C 1- C 5 1.93 0.84 0.036 33. BD ( 1) C 9- H 12 37. BD*( 1) C 1- H 13 1.52 0.94 0.034 33. BD ( 1) C 9- H 12 38. BD*( 1) C 2-Br 3 0.71 0.37 0.014 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H8Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.42439 2. CR ( 1) C 2 2.00000 -10.53670 3. CR ( 1)Br 3 2.00000 -50.49212 4. CR ( 2)Br 3 2.00000 -475.23949 5. CR ( 3)Br 3 1.99992 -28.38241 6. CR ( 4)Br 3 2.00000 -21.71197 7. CR ( 5)Br 3 1.99997 -41.72965 8. CR ( 6)Br 3 2.00000 -21.70576 9. CR ( 7)Br 3 2.00000 -41.72725 10. CR ( 8)Br 3 2.00000 -21.70113 11. CR ( 9)Br 3 2.00000 -41.72534 12. CR (10)Br 3 1.99999 -2.90826 13. CR (11)Br 3 1.99999 -2.90437 14. CR (12)Br 3 2.00000 -2.89865 15. CR (13)Br 3 1.99998 -2.90855 16. CR (14)Br 3 1.99999 -2.89923 17. CR ( 1) C 5 1.99999 -10.36488 18. CR ( 1) C 9 1.99999 -10.39107 19. LP ( 1)Br 3 1.99396 -0.90839 59(v),38(g),34(v) 20. LP ( 2)Br 3 1.96779 -0.51442 40(v),34(v),58(v) 21. BD ( 1) C 1- C 2 1.98963 -0.84331 94(v),44(v),42(v),81(v) 35(g),37(g),80(v) 22. BD ( 1) C 1- C 5 1.94612 -0.71327 39(v),45(v),93(v),59(v) 37(g),34(g) 23. BD ( 1) C 1- C 9 1.83951 -0.68601 38(v),57(v),41(v),81(v) 80(v),37(g) 24. BD ( 1) C 1- H 13 1.96756 -0.67916 40(v),43(v),46(v),38(v) 59(v),80(v) 25. BD ( 1) C 2-Br 3 1.96134 -0.61981 39(g),38(g),36(v),47(v) 69(g) 26. BD ( 2) C 2-Br 3 1.95833 -0.77769 38(g),35(v),39(g),47(v) 27. BD ( 1) C 2- H 4 1.98935 -0.77312 37(v),47(v),38(g),39(g) 67(v) 28. BD ( 1) C 5- H 6 1.98565 -0.64130 36(v) 29. BD ( 1) C 5- H 7 1.98018 -0.63797 34(v) 30. BD ( 1) C 5- H 8 1.98994 -0.64537 37(v) 31. BD ( 1) C 9- H 10 1.95429 -0.65290 34(v),38(r) 32. BD ( 1) C 9- H 11 1.99300 -0.66674 35(v) 33. BD ( 1) C 9- H 12 1.99317 -0.66739 37(v),38(r) ------ non-Lewis ---------------------------------- 34. BD*( 1) C 1- C 2 0.02923 0.22424 35. BD*( 1) C 1- C 5 0.01339 0.17071 36. BD*( 1) C 1- C 9 0.01381 0.09127 37. BD*( 1) C 1- H 13 0.01896 0.27668 38. BD*( 1) C 2-Br 3 0.22031 -0.29539 39. BD*( 2) C 2-Br 3 0.09511 -0.15659 40. BD*( 1) C 2- H 4 0.02289 0.24751 41. BD*( 1) C 5- H 6 0.00417 0.30059 42. BD*( 1) C 5- H 7 0.00400 0.29816 43. BD*( 1) C 5- H 8 0.00499 0.28638 44. BD*( 1) C 9- H 10 0.00566 0.28371 45. BD*( 1) C 9- H 11 0.00414 0.28767 46. BD*( 1) C 9- H 12 0.00524 0.28060 47. RY ( 1) C 1 0.00619 0.81348 48. RY ( 2) C 1 0.00130 0.65179 49. RY ( 3) C 1 0.00082 0.68205 50. RY ( 4) C 1 0.00073 1.68154 51. RY ( 5) C 1 0.00042 1.77506 52. RY ( 6) C 1 0.00028 1.63912 53. RY ( 7) C 1 0.00020 1.84859 54. RY ( 8) C 1 0.00012 2.16741 55. RY ( 9) C 1 0.00004 2.61172 56. RY (10) C 1 0.00000 2.65905 57. RY ( 1) C 2 0.00615 0.73434 58. RY ( 2) C 2 0.00536 0.60190 59. RY ( 3) C 2 0.00375 0.78825 60. RY ( 4) C 2 0.00152 0.98470 61. RY ( 5) C 2 0.00029 1.67557 62. RY ( 6) C 2 0.00007 1.64255 63. RY ( 7) C 2 0.00003 1.53103 64. RY ( 8) C 2 0.00002 1.93051 65. RY ( 9) C 2 0.00001 1.82005 66. RY (10) C 2 0.00000 2.99297 67. RY ( 1)Br 3 0.00207 0.31593 68. RY ( 2)Br 3 0.00079 0.29530 69. RY ( 3)Br 3 0.00036 0.26137 70. RY ( 4)Br 3 0.00007 0.44033 71. RY ( 5)Br 3 0.00005 0.63363 72. RY ( 6)Br 3 0.00003 0.93203 73. RY ( 7)Br 3 0.00001 3.65471 74. RY ( 8)Br 3 0.00001 0.37057 75. RY ( 9)Br 3 0.00000 1.42308 76. RY (10)Br 3 0.00000 13.91266 77. RY (11)Br 3 0.00000 37.39942 78. RY (12)Br 3 0.00000 25.97745 79. RY ( 1) H 4 0.00201 0.36203 80. RY ( 1) C 5 0.00277 0.62932 81. RY ( 2) C 5 0.00251 0.66675 82. RY ( 3) C 5 0.00030 0.89122 83. RY ( 4) C 5 0.00012 1.15404 84. RY ( 5) C 5 0.00003 1.61975 85. RY ( 6) C 5 0.00000 1.85553 86. RY ( 7) C 5 0.00000 1.82847 87. RY ( 8) C 5 0.00000 2.50079 88. RY ( 9) C 5 0.00000 2.12945 89. RY (10) C 5 0.00000 2.58439 90. RY ( 1) H 6 0.00052 0.49046 91. RY ( 1) H 7 0.00047 0.50690 92. RY ( 1) H 8 0.00072 0.50606 93. RY ( 1) C 9 0.00208 0.70848 94. RY ( 2) C 9 0.00182 0.75972 95. RY ( 3) C 9 0.00043 1.19952 96. RY ( 4) C 9 0.00011 0.69958 97. RY ( 5) C 9 0.00002 1.37100 98. RY ( 6) C 9 0.00001 1.68185 99. RY ( 7) C 9 0.00001 1.73770 100. RY ( 8) C 9 0.00000 1.89951 101. RY ( 9) C 9 0.00000 3.75319 102. RY (10) C 9 0.00000 1.83730 103. RY ( 1) H 10 0.00051 0.49159 104. RY ( 1) H 11 0.00074 0.47468 105. RY ( 1) H 12 0.00070 0.48339 106. RY ( 1) H 13 0.00185 0.44027 ------------------------------- Total Lewis 65.50964 ( 99.2570%) Valence non-Lewis 0.44191 ( 0.6696%) Rydberg non-Lewis 0.04845 ( 0.0734%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 3 2 END BOND S 1 2 S 1 5 S 1 9 S 1 13 D 2 3 S 2 4 S 5 6 S 5 7 S 5 8 S 9 10 S 9 11 S 9 12 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2009306 words of 99953977 available 23 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 23 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=0.79831, f(w)=0.97679 converged after 95 iterations Reference 2: rho*=0.49036, f(w)=0.85298 converged after 55 iterations Multi-ref( 2): D(W)=0.04527, F(W)=0.05626 converged after 223 iterations 1 reference structure has low weight (<35.0% of 56.6%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 2 1.00000 0.49036 0.03027 0.85298 0.85862 0.85862 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 1 0 0 0 1 0 0 0 1 2. C 1 0 2 1 0 0 0 0 0 0 0 0 0 3. Br 0 2 2 0 0 0 0 0 0 0 0 0 0 4. H 0 1 0 0 0 0 0 0 0 0 0 0 0 5. C 1 0 0 0 0 1 1 1 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 0 7. H 0 0 0 0 1 0 0 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 9. C 1 0 0 0 0 0 0 0 0 1 1 1 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 11. H 0 0 0 0 0 0 0 0 1 0 0 0 0 12. H 0 0 0 0 0 0 0 0 1 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* 77.71 2 7.96 C 1- C 2, ( C 1- C 9), ( C 2-Br 3), Br 3 3 3.73 C 1- C 2, ( C 1- C 5), ( C 2-Br 3), Br 3 4 2.22 ( C 2-Br 3), C 2- C 9, ( C 9- H 10), Br 3 5 1.36 C 1- C 2, ( C 1- C 5), ( C 2-Br 3), C 5 6 1.23 C 1- C 2, ( C 1- C 9), ( C 2-Br 3), C 9 7 1.08 C 2-Br 3, ( C 2- H 4), (Br 3), H 4 8 1.01 C 1- C 2, ( C 1- H 13), ( C 2-Br 3), Br 3 9 0.95 ( C 1- C 2), C 1- C 5, ( C 5- H 7), C 2 10 0.53 ( C 1- C 2), C 2-Br 3, C 1, (Br 3) 11 0.44 C 1- C 2, ( C 1- H 13), ( C 2- H 4), H 13 12 0.42 ( C 1- C 2), C 1- C 9, ( C 9- H 10), H 10 13 0.41 C 1- C 5, ( C 1- H 13), ( C 5- H 8), H 13 14 0.26 C 1- C 9, ( C 1- H 13), ( C 9- H 12), H 12 15 0.24 C 1- C 5, ( C 1- H 13), ( C 5- H 8), H 8 16 0.20 C 1- C 9, ( C 1- H 13), ( C 9- H 12), H 13 17 0.10 C 1- C 5, ( C 1- C 9), ( C 5- H 6), H 6 18-22 0.17 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0053 1.1388 0.0000 0.0000 0.9664 0.0000 0.0000 0.0000 0.9158 c --- 0.9574 0.0000 0.0000 0.8670 0.0000 0.0000 0.0000 0.8299 i --- 0.1815 0.0000 0.0000 0.0994 0.0000 0.0000 0.0000 0.0859 2. C t 1.1388 0.0098 1.8409 0.9841 0.0000 0.0000 0.0000 0.0000 0.0222 c 0.9574 --- 1.3431 0.6826 0.0000 0.0000 0.0000 0.0000 0.0003 i 0.1815 --- 0.4978 0.3015 0.0000 0.0000 0.0000 0.0000 0.0219 3. Br t 0.0000 1.8409 2.1332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.3431 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4978 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.9841 0.0000 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6826 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3015 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9664 0.0000 0.0000 0.0000 0.0137 0.9985 0.9905 0.9935 0.0000 c 0.8670 0.0000 0.0000 0.0000 --- 0.7283 0.7179 0.7376 0.0000 i 0.0994 0.0000 0.0000 0.0000 --- 0.2702 0.2727 0.2559 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9985 0.0010 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7283 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2702 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.9905 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7179 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2727 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9935 0.0000 0.0000 0.0024 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7376 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2559 0.0000 0.0000 --- 0.0000 9. C t 0.9158 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0127 c 0.8299 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0859 0.0219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9733 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6937 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2797 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7308 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2691 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9954 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7297 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2657 13. H t 0.9737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3034 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 0.0000 0.0000 0.9737 c 0.0000 0.0000 0.0000 0.6703 i 0.0000 0.0000 0.0000 0.3034 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. Br 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. 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 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. 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 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. C t 0.9733 0.9999 0.9954 0.0000 c 0.6937 0.7308 0.7297 0.0000 i 0.2797 0.2691 0.2657 0.0000 10. H t 0.0042 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 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 0.0026 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 0.0105 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 3.9947 3.3246 0.6701 2. C 3.9860 2.9834 1.0027 3. Br 1.8409 1.3431 0.4978 4. H 0.9841 0.6826 0.3015 5. C 3.9489 3.0508 0.8982 6. H 0.9985 0.7283 0.2702 7. H 0.9905 0.7179 0.2727 8. H 0.9935 0.7376 0.2559 9. C 3.9066 2.9845 0.9221 10. H 0.9733 0.6937 0.2797 11. H 0.9999 0.7308 0.2691 12. H 0.9954 0.7297 0.2657 13. H 0.9737 0.6703 0.3034 $NRTSTR STR ! Wgt = 77.71% LONE 3 2 END BOND S 1 2 S 1 5 S 1 9 S 1 13 D 2 3 S 2 4 S 5 6 S 5 7 S 5 8 S 9 10 S 9 11 S 9 12 END END $END Maximum scratch memory used by NBO was 2463457 words (18.79 MB) Maximum scratch memory used by G09NBO was 65502 words (0.50 MB) Read Unf file /scratch/webmo-13362/153725/Gau-8186.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H8Br(+1) isomer C 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= -2728.62625506 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C4H8Br1(1+)\BESSELMAN\16-Sep-2 017\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\C4H8Br(+1) isomer C\\1,1\C\C,1,1.43922023\Br,2,1.801338224,1,124. 9583076\H,2,1.091600296,1,120.2413983,3,-175.3837287,0\C,1,1.544400904 ,2,113.5111207,3,-144.8854106,0\H,5,1.092997807,1,110.7146846,2,68.942 39068,0\H,5,1.093475164,1,108.4165859,2,-172.1883716,0\H,5,1.09464414, 1,111.8472265,2,-52.87829865,0\C,1,1.607500259,2,100.3062285,3,97.5735 1485,0\H,9,1.095341035,1,103.8282634,2,178.615189,0\H,9,1.09125515,1,1 11.7141291,2,-63.32442553,0\H,9,1.092483466,1,112.0039548,2,61.2185860 1,0\H,1,1.093355931,2,111.9729645,3,-15.97671784,0\\Version=EM64L-G09R evD.01\State=1-A\HF=-2728.6262551\RMSD=6.698e-09\Dipole=-0.8051316,-0. 1587715,-0.6561664\Quadrupole=0.2289571,-2.9274222,2.6984651,0.0482442 ,4.430714,0.977206\PG=C01 [X(C4H8Br1)]\\@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 0 minutes 59.5 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 16 10:39:03 2017.