Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/153727/Gau-8792.inp" -scrdir="/scratch/webmo-13362/153727/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8793. 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; ------------- C5H9OBr eq C1 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 2 B12 1 A11 6 D10 0 Br 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.52297 B2 1.40072 B3 1.43528 B4 1.52875 B5 1.54156 B6 1.09609 B7 1.0996 B8 1.09739 B9 1.09728 B10 1.1032 B11 1.093 B12 1.09846 B13 1.98263 B14 1.09597 B15 1.09497 A1 112.2252 A2 111.6042 A3 111.25723 A4 109.09438 A5 109.9339 A6 109.4128 A7 109.87128 A8 111.02086 A9 109.48243 A10 105.20143 A11 111.78963 A12 110.52478 A13 108.24185 A14 109.97519 D1 62.45375 D2 -60.98802 D3 -57.4326 D4 174.46077 D5 -68.72642 D6 68.16362 D7 -173.13769 D8 61.34076 D9 177.37153 D10 67.92183 D11 -176.49888 D12 62.58152 D13 -179.85492 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 1.522971 3 8 0 1.296649 0.000000 2.052789 4 6 0 2.019278 1.183176 1.681392 5 6 0 2.165979 1.289442 0.163408 6 6 0 0.784152 1.227683 -0.504282 7 1 0 0.877468 1.189004 -1.595704 8 1 0 0.221863 2.142692 -0.268265 9 1 0 2.788433 0.457535 -0.189789 10 1 0 2.685836 2.221062 -0.093213 11 1 0 1.501283 2.071375 2.081189 12 1 0 2.986333 1.097837 2.183553 13 1 0 -0.590190 0.831879 1.930717 14 35 0 -0.902059 -1.622926 2.218104 15 1 0 0.479316 -0.923965 -0.343071 16 1 0 -1.029093 0.002606 -0.374056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522971 0.000000 3 O 2.428012 1.400717 0.000000 4 C 2.881747 2.345738 1.435281 0.000000 5 C 2.526030 2.864007 2.447070 1.528753 0.000000 6 C 1.541558 2.496368 2.882442 2.510914 1.535927 7 H 2.174845 3.451059 3.860174 3.470320 2.182848 8 H 2.170787 2.801584 3.336702 2.820023 2.166556 9 H 2.832087 3.304277 2.732016 2.149296 1.097391 10 H 3.486477 3.841729 3.386485 2.161187 1.097279 11 H 3.297846 2.618406 2.081652 1.103202 2.175114 12 H 3.858929 3.249584 2.019251 1.092998 2.188762 13 H 2.183579 1.098455 2.065693 2.644787 3.305936 14 Br 2.892678 1.982627 2.737797 4.086132 4.702820 15 H 1.095972 2.136719 2.694789 3.303025 2.828520 16 H 1.094969 2.158182 3.361348 3.861499 3.486159 6 7 8 9 10 6 C 0.000000 7 H 1.096086 0.000000 8 H 1.099597 1.761089 0.000000 9 H 2.170063 2.482626 3.071350 0.000000 10 H 2.184532 2.567649 2.471426 1.769147 0.000000 11 H 2.812606 3.832396 2.676179 3.068970 2.480644 12 H 3.477200 4.328788 3.839977 2.466152 2.556481 13 H 2.823951 3.836301 2.685737 4.006467 4.093711 14 Br 4.287268 5.061501 4.650281 4.872987 5.743816 15 H 2.179106 2.488424 3.078354 2.695192 3.849981 16 H 2.192175 2.556353 2.481139 3.848951 4.336026 11 12 13 14 15 11 H 0.000000 12 H 1.778659 0.000000 13 H 2.435826 3.595299 0.000000 14 Br 4.409382 4.745875 2.491169 0.000000 15 H 3.986667 4.093488 3.065444 2.992718 0.000000 16 H 4.087889 4.885135 2.488435 3.062317 1.770535 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 0.677390 1.276033 -0.113476 2 6 0 0.016435 0.005392 0.404259 3 8 0 0.570637 -1.149122 -0.163160 4 6 0 1.958933 -1.289116 0.173097 5 6 0 2.777403 -0.107986 -0.348560 6 6 0 2.190284 1.211116 0.175207 7 1 0 2.694553 2.072159 -0.278359 8 1 0 2.358846 1.282341 1.259471 9 1 0 2.751575 -0.118213 -1.445599 10 1 0 3.825277 -0.221098 -0.043294 11 1 0 2.065299 -1.377677 1.267582 12 1 0 2.268830 -2.235644 -0.277117 13 1 0 0.038082 -0.047619 1.501221 14 35 0 -1.914528 -0.006500 -0.045241 15 1 0 0.499130 1.340115 -1.192953 16 1 0 0.219131 2.153460 0.354582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5137403 0.9213279 0.7994744 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 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 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 **** 14 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 **** 15 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 **** 16 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 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 516.9650757653 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 138 RedAO= T EigKep= 7.52D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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=47419566. 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) = -2842.87691843 A.U. after 14 cycles NFock= 14 Conv=0.33D-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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88924 -61.85172 -56.37255 -56.36873 -56.36867 Alpha occ. eigenvalues -- -19.16377 -10.29047 -10.24369 -10.19939 -10.19693 Alpha occ. eigenvalues -- -10.19539 -8.56334 -6.51700 -6.50465 -6.50444 Alpha occ. eigenvalues -- -2.63271 -2.62927 -2.62911 -2.61926 -2.61925 Alpha occ. eigenvalues -- -1.05434 -0.81353 -0.79950 -0.73035 -0.65548 Alpha occ. eigenvalues -- -0.63132 -0.57899 -0.49783 -0.49569 -0.45870 Alpha occ. eigenvalues -- -0.45651 -0.42942 -0.39399 -0.39240 -0.37143 Alpha occ. eigenvalues -- -0.35038 -0.33482 -0.31347 -0.27533 -0.27125 Alpha occ. eigenvalues -- -0.25967 Alpha virt. eigenvalues -- 0.00309 0.08502 0.10257 0.12113 0.12418 Alpha virt. eigenvalues -- 0.14134 0.15272 0.16142 0.16650 0.16937 Alpha virt. eigenvalues -- 0.17962 0.21572 0.22669 0.24389 0.24463 Alpha virt. eigenvalues -- 0.26010 0.30324 0.43426 0.45706 0.46898 Alpha virt. eigenvalues -- 0.47983 0.48772 0.50589 0.51087 0.52574 Alpha virt. eigenvalues -- 0.53149 0.55887 0.56124 0.58458 0.60505 Alpha virt. eigenvalues -- 0.62144 0.63785 0.67794 0.73140 0.73901 Alpha virt. eigenvalues -- 0.76964 0.80857 0.81627 0.83451 0.84954 Alpha virt. eigenvalues -- 0.86962 0.87961 0.88450 0.90928 0.91730 Alpha virt. eigenvalues -- 0.94218 0.94409 0.98984 1.03026 1.09057 Alpha virt. eigenvalues -- 1.11440 1.18669 1.29838 1.31618 1.38631 Alpha virt. eigenvalues -- 1.39428 1.42687 1.51405 1.57090 1.61191 Alpha virt. eigenvalues -- 1.63611 1.70798 1.73327 1.75002 1.80955 Alpha virt. eigenvalues -- 1.89962 1.90622 1.91917 1.94612 1.99452 Alpha virt. eigenvalues -- 2.00303 2.01553 2.08225 2.10263 2.13989 Alpha virt. eigenvalues -- 2.21190 2.26926 2.34396 2.35864 2.39123 Alpha virt. eigenvalues -- 2.40917 2.42591 2.49897 2.61327 2.66246 Alpha virt. eigenvalues -- 2.67951 2.74623 2.77886 2.93374 3.95310 Alpha virt. eigenvalues -- 4.15748 4.18921 4.38250 4.51402 4.54451 Alpha virt. eigenvalues -- 8.63045 72.91110 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 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-0.10542 0.01439 61 5 C 1S 0.00169 0.01899 -0.01634 0.00258 0.04128 62 2S -0.24688 -0.83828 0.43885 0.35048 0.84539 63 2PX -0.21234 -0.31368 0.17928 0.14546 0.08849 64 2PY 0.02978 0.05091 0.01130 -0.05327 0.05978 65 2PZ 0.07555 0.18060 -0.22178 -0.04549 0.11369 66 3S 0.52980 2.08182 -0.81132 -0.67563 -1.91267 67 3PX 0.50094 0.38339 -0.19087 -0.26358 -0.56895 68 3PY 0.10029 -0.14633 -0.07758 0.00326 -0.40147 69 3PZ 0.01549 -0.24896 0.60409 -0.26437 -0.01961 70 4XX -0.01724 0.00169 -0.01657 0.08007 0.01972 71 4YY -0.04915 -0.07027 0.08530 0.01901 0.10068 72 4ZZ 0.02375 -0.02000 -0.01552 -0.03901 0.03323 73 4XY -0.02357 -0.01071 -0.01552 0.07140 -0.02247 74 4XZ -0.01420 0.05425 -0.03353 -0.05701 0.03216 75 4YZ -0.04787 0.01362 0.01812 0.04801 -0.03601 76 6 C 1S 0.01614 -0.02704 -0.01267 0.00535 0.01894 77 2S -0.67613 0.64982 0.25845 0.18250 0.66193 78 2PX -0.25881 0.17937 0.10088 0.04928 -0.07640 79 2PY -0.35868 0.28622 0.06148 0.18596 0.07619 80 2PZ -0.17296 0.12541 0.08885 -0.09673 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0.00719 -0.06811 0.03632 0.01115 79 2PY -0.00330 -0.00243 0.04476 0.05274 -0.02177 80 2PZ -0.04999 -0.00355 0.00950 -0.01264 -0.00480 81 3S 0.55512 -1.13188 -0.06277 1.84640 -0.29780 82 3PX -0.25248 -0.06949 0.13077 -0.19671 -0.31582 83 3PY -0.32347 -0.08300 -0.09890 -0.28394 0.24744 84 3PZ 0.20231 0.06931 -0.03376 0.12996 0.02123 85 4XX 0.08111 1.12725 0.18265 -0.84957 0.04441 86 4YY 0.06712 1.19885 -0.01794 -0.81198 0.23789 87 4ZZ 0.05722 1.25087 0.07157 -0.84850 0.14442 88 4XY 0.02712 0.06034 0.04293 0.05559 -0.05239 89 4XZ 0.03131 -0.01822 0.04216 -0.00500 -0.07014 90 4YZ 0.04673 -0.04716 -0.04192 -0.01423 0.06961 91 7 H 1S 0.01709 -0.10798 -0.00568 0.01574 -0.00212 92 2S 0.12960 0.35750 0.01464 -0.10311 0.02791 93 8 H 1S -0.10273 -0.13349 -0.00588 -0.01484 0.00564 94 2S -0.08193 0.30603 0.03024 -0.38029 0.04786 95 9 H 1S 0.03993 -0.08097 -0.07143 0.00894 -0.03844 96 2S -0.04534 0.21788 0.33474 -0.00802 -0.38410 97 10 H 1S 0.07436 -0.07402 -0.07747 0.00830 0.00267 98 2S -0.17918 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0.00000 0.01913 0.01814 132 12XY 0.00851 0.00000 0.00000 0.00000 0.00000 133 12XZ 0.00000 0.00857 0.00000 0.00000 0.00000 134 12YZ 0.00000 0.00000 0.00818 0.00000 0.00000 135 15 H 1S 0.00000 0.00000 0.00000 -0.00004 -0.00001 136 2S 0.00000 0.00000 0.00000 -0.00056 -0.00011 137 16 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 138 2S 0.00000 0.00000 0.00000 -0.00010 0.00013 131 132 133 134 135 131 12ZZ 0.05693 132 12XY 0.00000 0.00225 133 12XZ 0.00000 0.00000 0.00295 134 12YZ 0.00000 0.00000 0.00000 0.00109 135 15 H 1S 0.00000 0.00000 0.00000 0.00001 0.21285 136 2S 0.00003 -0.00004 0.00001 0.00004 0.10414 137 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00044 138 2S 0.00002 -0.00007 0.00001 0.00001 -0.00661 136 137 138 136 2S 0.14367 137 16 H 1S -0.00617 0.21394 138 2S -0.01608 0.10734 0.14610 Gross orbital populations: 1 1 1 C 1S 1.99216 2 2S 0.68242 3 2PX 0.69395 4 2PY 0.69987 5 2PZ 0.72319 6 3S 0.59115 7 3PX 0.25339 8 3PY 0.26876 9 3PZ 0.33488 10 4XX -0.00351 11 4YY 0.00149 12 4ZZ 0.00780 13 4XY 0.00941 14 4XZ 0.00529 15 4YZ 0.00561 16 2 C 1S 1.99238 17 2S 0.70593 18 2PX 0.55407 19 2PY 0.66777 20 2PZ 0.73170 21 3S 0.53974 22 3PX 0.23623 23 3PY 0.15491 24 3PZ 0.25677 25 4XX -0.00066 26 4YY 0.00607 27 4ZZ 0.01225 28 4XY 0.01521 29 4XZ 0.00664 30 4YZ 0.01324 31 3 O 1S 1.99238 32 2S 0.89742 33 2PX 0.86037 34 2PY 0.96569 35 2PZ 1.08696 36 3S 1.00194 37 3PX 0.44941 38 3PY 0.53627 39 3PZ 0.64614 40 4XX 0.00976 41 4YY -0.00058 42 4ZZ -0.01233 43 4XY 0.00503 44 4XZ 0.00532 45 4YZ 0.00565 46 4 C 1S 1.99213 47 2S 0.69313 48 2PX 0.56665 49 2PY 0.74276 50 2PZ 0.73345 51 3S 0.54069 52 3PX 0.14073 53 3PY 0.28521 54 3PZ 0.29641 55 4XX 0.00512 56 4YY 0.00498 57 4ZZ 0.00874 58 4XY 0.01318 59 4XZ 0.01124 60 4YZ 0.00575 61 5 C 1S 1.99213 62 2S 0.68000 63 2PX 0.70976 64 2PY 0.69024 65 2PZ 0.71463 66 3S 0.59191 67 3PX 0.29315 68 3PY 0.24969 69 3PZ 0.32674 70 4XX 0.00621 71 4YY -0.00474 72 4ZZ 0.00804 73 4XY 0.00727 74 4XZ 0.00339 75 4YZ 0.00542 76 6 C 1S 1.99216 77 2S 0.67800 78 2PX 0.68548 79 2PY 0.70445 80 2PZ 0.71283 81 3S 0.60666 82 3PX 0.26665 83 3PY 0.29131 84 3PZ 0.32200 85 4XX -0.00277 86 4YY 0.00183 87 4ZZ 0.00735 88 4XY 0.00908 89 4XZ 0.00475 90 4YZ 0.00532 91 7 H 1S 0.52912 92 2S 0.32006 93 8 H 1S 0.52981 94 2S 0.33272 95 9 H 1S 0.52869 96 2S 0.31947 97 10 H 1S 0.52867 98 2S 0.33029 99 11 H 1S 0.53448 100 2S 0.33772 101 12 H 1S 0.53482 102 2S 0.30526 103 13 H 1S 0.53534 104 2S 0.30760 105 14 Br 1S 2.00259 106 2S 2.18319 107 3S 0.74288 108 4S 1.67222 109 5S 1.18405 110 6S 0.84118 111 7PX 1.99652 112 7PY 1.99742 113 7PZ 1.99740 114 8PX 1.99129 115 8PY 1.99415 116 8PZ 1.99401 117 9PX 0.76670 118 9PY 1.04140 119 9PZ 1.02447 120 10PX 0.48058 121 10PY 0.93077 122 10PZ 0.91251 123 11XX 1.05441 124 11YY 1.05480 125 11ZZ 1.05487 126 11XY 1.99058 127 11XZ 1.99054 128 11YZ 1.99094 129 12XX 0.10709 130 12YY 0.04754 131 12ZZ 0.05065 132 12XY 0.01562 133 12XZ 0.01895 134 12YZ 0.00971 135 15 H 1S 0.52663 136 2S 0.30902 137 16 H 1S 0.52828 138 2S 0.31636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.154025 0.338199 -0.045576 -0.015995 -0.038901 0.343703 2 C 0.338199 4.841173 0.220267 -0.024008 -0.017862 -0.032544 3 O -0.045576 0.220267 8.241267 0.241220 -0.043710 -0.009853 4 C -0.015995 -0.024008 0.241220 4.847760 0.360903 -0.041463 5 C -0.038901 -0.017862 -0.043710 0.360903 5.079410 0.373404 6 C 0.343703 -0.032544 -0.009853 -0.041463 0.373404 5.056154 7 H -0.029948 0.003862 -0.000093 0.004291 -0.031272 0.375621 8 H -0.040227 -0.004258 -0.000478 -0.003646 -0.041643 0.370022 9 H -0.003085 -0.000929 0.001539 -0.035956 0.370055 -0.041015 10 H 0.004670 0.000318 0.003099 -0.027182 0.353504 -0.032819 11 H -0.001237 -0.010015 -0.038812 0.356092 -0.054506 -0.008490 12 H -0.000093 0.005137 -0.033727 0.382426 -0.035802 0.004495 13 H -0.066641 0.355146 -0.045335 -0.008642 -0.000899 -0.005876 14 Br -0.054054 0.279647 -0.044635 0.004877 -0.000137 0.004872 15 H 0.364441 -0.034796 0.000825 -0.000592 -0.003436 -0.037651 16 H 0.356587 -0.027090 0.003438 0.000090 0.004713 -0.033473 7 8 9 10 11 12 1 C -0.029948 -0.040227 -0.003085 0.004670 -0.001237 -0.000093 2 C 0.003862 -0.004258 -0.000929 0.000318 -0.010015 0.005137 3 O -0.000093 -0.000478 0.001539 0.003099 -0.038812 -0.033727 4 C 0.004291 -0.003646 -0.035956 -0.027182 0.356092 0.382426 5 C -0.031272 -0.041643 0.370055 0.353504 -0.054506 -0.035802 6 C 0.375621 0.370022 -0.041015 -0.032819 -0.008490 0.004495 7 H 0.575764 -0.034674 -0.004458 -0.002258 -0.000124 -0.000148 8 H -0.034674 0.604325 0.005735 -0.004345 0.005388 -0.000091 9 H -0.004458 0.005735 0.582782 -0.031769 0.006246 -0.005666 10 H -0.002258 -0.004345 -0.031769 0.595559 -0.000061 0.000233 11 H -0.000124 0.005388 0.006246 -0.000061 0.641636 -0.038281 12 H -0.000148 -0.000091 -0.005666 0.000233 -0.038281 0.562031 13 H -0.000183 0.005060 0.000274 0.000096 0.014077 -0.000191 14 Br -0.000137 -0.000073 -0.000042 0.000010 -0.000089 -0.000215 15 H -0.004657 0.005466 0.004464 0.000000 0.000296 -0.000048 16 H -0.002409 -0.004023 -0.000020 -0.000097 0.000073 0.000016 13 14 15 16 1 C -0.066641 -0.054054 0.364441 0.356587 2 C 0.355146 0.279647 -0.034796 -0.027090 3 O -0.045335 -0.044635 0.000825 0.003438 4 C -0.008642 0.004877 -0.000592 0.000090 5 C -0.000899 -0.000137 -0.003436 0.004713 6 C -0.005876 0.004872 -0.037651 -0.033473 7 H -0.000183 -0.000137 -0.004657 -0.002409 8 H 0.005060 -0.000073 0.005466 -0.004023 9 H 0.000274 -0.000042 0.004464 -0.000020 10 H 0.000096 0.000010 0.000000 -0.000097 11 H 0.014077 -0.000089 0.000296 0.000073 12 H -0.000191 -0.000215 -0.000048 0.000016 13 H 0.633844 -0.044484 0.006424 0.000271 14 Br -0.044484 34.992938 -0.000585 0.001149 15 H 0.006424 -0.000585 0.564807 -0.029303 16 H 0.000271 0.001149 -0.029303 0.574713 Mulliken charges: 1 1 C -0.265867 2 C 0.107754 3 O -0.449436 4 C -0.040172 5 C -0.273821 6 C -0.285087 7 H 0.150822 8 H 0.137463 9 H 0.151844 10 H 0.141042 11 H 0.127808 12 H 0.159923 13 H 0.157059 14 Br -0.139044 15 H 0.164346 16 H 0.155364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053843 2 C 0.264813 3 O -0.449436 4 C 0.247560 5 C 0.019065 6 C 0.003199 14 Br -0.139044 Electronic spatial extent (au): = 1358.8353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1967 Y= 0.9583 Z= 0.8116 Tot= 3.4345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7734 YY= -55.2414 ZZ= -54.5459 XY= -1.1295 XZ= 0.3646 YZ= -0.5944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4135 YY= -1.0545 ZZ= -0.3590 XY= -1.1295 XZ= 0.3646 YZ= -0.5944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -48.2295 YYY= -3.7095 ZZZ= -1.3562 XYY= -13.3883 XXY= -6.0112 XXZ= -2.9453 XZZ= -17.0232 YZZ= -1.2287 YYZ= -0.8535 XYZ= -0.5197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1126.7624 YYYY= -320.3211 ZZZZ= -106.5848 XXXY= -10.6907 XXXZ= 9.1608 YYYX= -8.7900 YYYZ= 2.3580 ZZZX= 1.6481 ZZZY= -0.2465 XXYY= -242.3610 XXZZ= -214.7503 YYZZ= -72.9402 XXYZ= -0.2766 YYXZ= -1.8469 ZZXY= -0.9912 N-N= 5.169650757653D+02 E-N=-7.798377788450D+03 KE= 2.824659466687D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.889237 583.632157 2 O -61.851723 119.602966 3 O -56.372545 117.121304 4 O -56.368731 117.146708 5 O -56.368670 117.147052 6 O -19.163768 29.026572 7 O -10.290467 15.891774 8 O -10.243686 15.887391 9 O -10.199387 15.885085 10 O -10.196932 15.884345 11 O -10.195393 15.884654 12 O -8.563344 27.622672 13 O -6.517002 26.127244 14 O -6.504648 26.149308 15 O -6.504442 26.149299 16 O -2.632709 21.384338 17 O -2.629266 21.395410 18 O -2.629110 21.395179 19 O -2.619255 21.404007 20 O -2.619255 21.403859 21 O -1.054344 2.424856 22 O -0.813534 1.611282 23 O -0.799502 2.011257 24 O -0.730346 2.742118 25 O -0.655483 1.540407 26 O -0.631321 1.940542 27 O -0.578991 1.230587 28 O -0.497831 1.238601 29 O -0.495691 1.428413 30 O -0.458703 1.172683 31 O -0.456513 1.251773 32 O -0.429416 1.373915 33 O -0.393990 1.638883 34 O -0.392404 1.493826 35 O -0.371426 1.203881 36 O -0.350383 1.222129 37 O -0.334825 1.554027 38 O -0.313472 2.044053 39 O -0.275326 2.343093 40 O -0.271254 2.469869 41 O -0.259668 2.252213 42 V 0.003086 2.318214 43 V 0.085024 1.116177 44 V 0.102572 0.919159 45 V 0.121129 1.650680 46 V 0.124180 0.995275 47 V 0.141344 1.345756 48 V 0.152718 1.060731 49 V 0.161420 1.067436 50 V 0.166504 1.234501 51 V 0.169367 1.312514 52 V 0.179615 1.226038 53 V 0.215718 1.502759 54 V 0.226691 1.629581 55 V 0.243889 1.682612 56 V 0.244626 1.856417 57 V 0.260099 1.533046 58 V 0.303238 1.756496 59 V 0.434257 1.937281 60 V 0.457064 2.179853 61 V 0.468984 2.353377 62 V 0.479832 2.078036 63 V 0.487718 2.731383 64 V 0.505886 2.023968 65 V 0.510865 2.778165 66 V 0.525744 3.193172 67 V 0.531488 1.899882 68 V 0.558870 2.659096 69 V 0.561242 2.137183 70 V 0.584578 2.318771 71 V 0.605048 2.450785 72 V 0.621438 2.706222 73 V 0.637852 2.484027 74 V 0.677938 2.484278 75 V 0.731400 2.535375 76 V 0.739011 2.327340 77 V 0.769645 2.545176 78 V 0.808569 2.450877 79 V 0.816267 2.569785 80 V 0.834515 2.642838 81 V 0.849537 2.677086 82 V 0.869624 2.694995 83 V 0.879613 2.651683 84 V 0.884497 2.428543 85 V 0.909278 2.613281 86 V 0.917298 2.639408 87 V 0.942180 2.739822 88 V 0.944090 2.703198 89 V 0.989844 2.541742 90 V 1.030260 2.263973 91 V 1.090571 2.415823 92 V 1.114403 2.574141 93 V 1.186693 3.219176 94 V 1.298381 2.537697 95 V 1.316183 3.015073 96 V 1.386306 2.612830 97 V 1.394279 2.581426 98 V 1.426872 2.694558 99 V 1.514053 2.711693 100 V 1.570900 5.882365 101 V 1.611914 2.718066 102 V 1.636105 2.952859 103 V 1.707980 2.887074 104 V 1.733272 3.197290 105 V 1.750016 2.891828 106 V 1.809549 3.362750 107 V 1.899615 3.448166 108 V 1.906223 3.210576 109 V 1.919169 3.243712 110 V 1.946125 3.417162 111 V 1.994517 3.410773 112 V 2.003031 3.459772 113 V 2.015528 3.418375 114 V 2.082249 3.785729 115 V 2.102634 3.599199 116 V 2.139894 3.555676 117 V 2.211900 3.648261 118 V 2.269256 3.702286 119 V 2.343962 3.805989 120 V 2.358639 3.764982 121 V 2.391229 3.799250 122 V 2.409169 3.828871 123 V 2.425915 3.804801 124 V 2.498972 4.050698 125 V 2.613272 4.132578 126 V 2.662458 4.186202 127 V 2.679512 4.256728 128 V 2.746232 4.360402 129 V 2.778857 4.365691 130 V 2.933735 4.733774 131 V 3.953103 10.720980 132 V 4.157483 10.306423 133 V 4.189210 10.334945 134 V 4.382505 10.497973 135 V 4.514024 10.613711 136 V 4.544515 10.487143 137 V 8.630454 33.282591 138 V 72.911099 336.288558 Total kinetic energy from orbitals= 2.824659466687D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/153727/Gau-8793.EIn" output file "/scratch/webmo-13362/153727/Gau-8793.EOu" message file "/scratch/webmo-13362/153727/Gau-8793.EMs" fchk file "/scratch/webmo-13362/153727/Gau-8793.EFC" mat. el file "/scratch/webmo-13362/153727/Gau-8793.EUF" Writing Wrt12E file "/scratch/webmo-13362/153727/Gau-8793.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 9591 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: C5H9OBr eq C1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.19690 2 C 1 s Val( 2s) 1.05372 -0.18181 3 C 1 s Ryd( 3s) 0.00105 1.46715 4 C 1 s Ryd( 4s) 0.00004 4.25509 5 C 1 px Val( 2p) 1.06525 -0.06777 6 C 1 px Ryd( 3p) 0.00308 0.64165 7 C 1 py Val( 2p) 1.14045 -0.08535 8 C 1 py Ryd( 3p) 0.00304 0.69962 9 C 1 pz Val( 2p) 1.23618 -0.09525 10 C 1 pz Ryd( 3p) 0.00283 0.78942 11 C 1 dxy Ryd( 3d) 0.00087 2.07455 12 C 1 dxz Ryd( 3d) 0.00054 1.95527 13 C 1 dyz Ryd( 3d) 0.00074 2.01645 14 C 1 dx2y2 Ryd( 3d) 0.00078 2.16756 15 C 1 dz2 Ryd( 3d) 0.00137 2.17107 16 C 2 s Cor( 1s) 1.99999 -10.29042 17 C 2 s Val( 2s) 1.03287 -0.24268 18 C 2 s Ryd( 3s) 0.00218 1.30342 19 C 2 s Ryd( 4s) 0.00005 4.27404 20 C 2 px Val( 2p) 0.89385 -0.14681 21 C 2 px Ryd( 3p) 0.00503 0.82155 22 C 2 py Val( 2p) 0.84943 -0.06634 23 C 2 py Ryd( 3p) 0.00914 0.61628 24 C 2 pz Val( 2p) 1.13708 -0.11216 25 C 2 pz Ryd( 3p) 0.00425 0.75107 26 C 2 dxy Ryd( 3d) 0.00151 2.11030 27 C 2 dxz Ryd( 3d) 0.00108 1.94335 28 C 2 dyz Ryd( 3d) 0.00133 2.08412 29 C 2 dx2y2 Ryd( 3d) 0.00225 2.09282 30 C 2 dz2 Ryd( 3d) 0.00258 2.14791 31 O 3 s Cor( 1s) 2.00000 -19.16373 32 O 3 s Val( 2s) 1.62245 -0.70234 33 O 3 s Ryd( 3s) 0.00179 1.76786 34 O 3 s Ryd( 4s) 0.00007 3.76836 35 O 3 px Val( 2p) 1.45894 -0.27449 36 O 3 px Ryd( 3p) 0.00166 1.31640 37 O 3 py Val( 2p) 1.65108 -0.29478 38 O 3 py Ryd( 3p) 0.00198 1.22288 39 O 3 pz Val( 2p) 1.83333 -0.29817 40 O 3 pz Ryd( 3p) 0.00279 1.15406 41 O 3 dxy Ryd( 3d) 0.00153 2.11947 42 O 3 dxz Ryd( 3d) 0.00133 2.05858 43 O 3 dyz Ryd( 3d) 0.00223 2.09055 44 O 3 dx2y2 Ryd( 3d) 0.00208 2.32025 45 O 3 dz2 Ryd( 3d) 0.00179 2.02439 46 C 4 s Cor( 1s) 1.99999 -10.24365 47 C 4 s Val( 2s) 1.03419 -0.19198 48 C 4 s Ryd( 3s) 0.00147 1.33049 49 C 4 s Ryd( 4s) 0.00006 4.30467 50 C 4 px Val( 2p) 0.73117 -0.04284 51 C 4 px Ryd( 3p) 0.00418 0.61669 52 C 4 py Val( 2p) 1.14809 -0.08386 53 C 4 py Ryd( 3p) 0.00354 0.72543 54 C 4 pz Val( 2p) 1.18159 -0.09434 55 C 4 pz Ryd( 3p) 0.00287 0.74510 56 C 4 dxy Ryd( 3d) 0.00128 2.12352 57 C 4 dxz Ryd( 3d) 0.00116 1.98933 58 C 4 dyz Ryd( 3d) 0.00072 2.03264 59 C 4 dx2y2 Ryd( 3d) 0.00173 2.17938 60 C 4 dz2 Ryd( 3d) 0.00187 2.17381 61 C 5 s Cor( 1s) 1.99999 -10.19535 62 C 5 s Val( 2s) 1.05273 -0.18020 63 C 5 s Ryd( 3s) 0.00065 1.45438 64 C 5 s Ryd( 4s) 0.00004 4.26789 65 C 5 px Val( 2p) 1.18199 -0.08459 66 C 5 px Ryd( 3p) 0.00317 0.75701 67 C 5 py Val( 2p) 1.03930 -0.06009 68 C 5 py Ryd( 3p) 0.00143 0.61196 69 C 5 pz Val( 2p) 1.21126 -0.08798 70 C 5 pz Ryd( 3p) 0.00201 0.73401 71 C 5 dxy Ryd( 3d) 0.00065 2.12031 72 C 5 dxz Ryd( 3d) 0.00047 1.96810 73 C 5 dyz Ryd( 3d) 0.00046 1.99033 74 C 5 dx2y2 Ryd( 3d) 0.00096 2.12527 75 C 5 dz2 Ryd( 3d) 0.00154 2.19302 76 C 6 s Cor( 1s) 1.99999 -10.19934 77 C 6 s Val( 2s) 1.04506 -0.17811 78 C 6 s Ryd( 3s) 0.00057 1.45903 79 C 6 s Ryd( 4s) 0.00004 4.26540 80 C 6 px Val( 2p) 1.05804 -0.06387 81 C 6 px Ryd( 3p) 0.00174 0.64481 82 C 6 py Val( 2p) 1.13603 -0.07583 83 C 6 py Ryd( 3p) 0.00296 0.70969 84 C 6 pz Val( 2p) 1.21710 -0.09038 85 C 6 pz Ryd( 3p) 0.00280 0.76926 86 C 6 dxy Ryd( 3d) 0.00081 2.07457 87 C 6 dxz Ryd( 3d) 0.00041 1.95000 88 C 6 dyz Ryd( 3d) 0.00060 2.01783 89 C 6 dx2y2 Ryd( 3d) 0.00078 2.18398 90 C 6 dz2 Ryd( 3d) 0.00146 2.17468 91 H 7 s Val( 1s) 0.74772 0.10313 92 H 7 s Ryd( 2s) 0.00101 0.63982 93 H 8 s Val( 1s) 0.76762 0.08561 94 H 8 s Ryd( 2s) 0.00189 0.66260 95 H 9 s Val( 1s) 0.75791 0.09592 96 H 9 s Ryd( 2s) 0.00212 0.66247 97 H 10 s Val( 1s) 0.75253 0.09292 98 H 10 s Ryd( 2s) 0.00129 0.64428 99 H 11 s Val( 1s) 0.79762 0.06633 100 H 11 s Ryd( 2s) 0.00253 0.66189 101 H 12 s Val( 1s) 0.75895 0.10124 102 H 12 s Ryd( 2s) 0.00091 0.60765 103 H 13 s Val( 1s) 0.77012 0.08457 104 H 13 s Ryd( 2s) 0.00361 0.61989 105 Br 14 s Cor( 2s) 2.00000 -50.87773 106 Br 14 s Cor( 1s) 2.00000 -475.20542 107 Br 14 s Cor( 3s) 1.99993 -27.18526 108 Br 14 s Val( 4s) 1.89116 -0.70534 109 Br 14 s Ryd( 5s) 0.00278 0.44674 110 Br 14 s Ryd( 6s) 0.00004 1.65562 111 Br 14 s Ryd( 7s) 0.00000 47.36781 112 Br 14 s Ryd( 8s) 0.00000 34.04880 113 Br 14 px Cor( 2p) 2.00000 -22.95518 114 Br 14 px Cor( 3p) 1.99997 -39.93282 115 Br 14 px Val( 4p) 1.21783 -0.22373 116 Br 14 px Ryd( 5p) 0.00281 0.59621 117 Br 14 py Cor( 2p) 2.00000 -22.94484 118 Br 14 py Cor( 3p) 2.00000 -39.92833 119 Br 14 py Val( 4p) 1.96763 -0.26720 120 Br 14 py Ryd( 5p) 0.00073 0.57084 121 Br 14 pz Cor( 2p) 2.00000 -22.94536 122 Br 14 pz Cor( 3p) 2.00000 -39.92857 123 Br 14 pz Val( 4p) 1.93581 -0.26632 124 Br 14 pz Ryd( 5p) 0.00094 0.55738 125 Br 14 dxy Cor( 3d) 2.00000 -2.62868 126 Br 14 dxy Ryd( 4d) 0.00100 0.66873 127 Br 14 dxz Cor( 3d) 2.00000 -2.62918 128 Br 14 dxz Ryd( 4d) 0.00148 0.75487 129 Br 14 dyz Cor( 3d) 2.00000 -2.61981 130 Br 14 dyz Ryd( 4d) 0.00019 0.53732 131 Br 14 dx2y2 Cor( 3d) 1.99999 -2.62881 132 Br 14 dx2y2 Ryd( 4d) 0.00327 0.89189 133 Br 14 dz2 Cor( 3d) 2.00000 -2.62312 134 Br 14 dz2 Ryd( 4d) 0.00127 0.63019 135 H 15 s Val( 1s) 0.74616 0.10089 136 H 15 s Ryd( 2s) 0.00266 0.66847 137 H 16 s Val( 1s) 0.74247 0.10201 138 H 16 s Ryd( 2s) 0.00150 0.64654 Population inversion found on atom Br 14 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.50994 1.99999 4.49561 0.01434 6.50994 C 2 0.05737 1.99999 3.91323 0.02941 5.94263 O 3 -0.58303 2.00000 6.56579 0.01724 8.58303 C 4 -0.11392 1.99999 4.09503 0.01889 6.11392 C 5 -0.49667 1.99999 4.48529 0.01139 6.49667 C 6 -0.46839 1.99999 4.45622 0.01217 6.46839 H 7 0.25127 0.00000 0.74772 0.00101 0.74873 H 8 0.23049 0.00000 0.76762 0.00189 0.76951 H 9 0.23996 0.00000 0.75791 0.00212 0.76004 H 10 0.24618 0.00000 0.75253 0.00129 0.75382 H 11 0.19985 0.00000 0.79762 0.00253 0.80015 H 12 0.24014 0.00000 0.75895 0.00091 0.75986 H 13 0.22627 0.00000 0.77012 0.00361 0.77373 Br 14 -0.02681 27.99987 7.01243 0.01451 35.02681 H 15 0.25118 0.00000 0.74616 0.00266 0.74882 H 16 0.25603 0.00000 0.74247 0.00150 0.74397 ==================================================================== * Total * 0.00000 39.99984 41.86470 0.13546 82.00000 Natural Population --------------------------------------------------------- Core 39.99984 ( 99.9996% of 40) Valence 41.86470 ( 99.6779% of 42) Natural Minimal Basis 81.86454 ( 99.8348% of 82) Natural Rydberg Basis 0.13546 ( 0.1652% of 82) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 3.44)3p( 0.01) C 2 [core]2s( 1.03)2p( 2.88)3p( 0.02)3d( 0.01) O 3 [core]2s( 1.62)2p( 4.94)3p( 0.01)3d( 0.01) C 4 [core]2s( 1.03)2p( 3.06)3p( 0.01)3d( 0.01) C 5 [core]2s( 1.05)2p( 3.43)3p( 0.01) C 6 [core]2s( 1.05)2p( 3.41)3p( 0.01) H 7 1s( 0.75) H 8 1s( 0.77) H 9 1s( 0.76) H 10 1s( 0.75) H 11 1s( 0.80) H 12 1s( 0.76) H 13 1s( 0.77) Br 14 [core]4s( 1.89)4p( 5.12)4d( 0.01) H 15 1s( 0.75) H 16 1s( 0.74) 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 81.55331 0.44669 20 16 0 5 0 0 2 2 1.40 81.55331 0.44669 20 16 0 5 0 0 3 2 1.90 81.55331 0.44669 20 16 0 5 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 39.99984 (100.000% of 40) Valence Lewis 41.55346 ( 98.937% of 42) ================== ============================= Total Lewis 81.55331 ( 99.455% of 82) ----------------------------------------------------- Valence non-Lewis 0.36596 ( 0.446% of 82) Rydberg non-Lewis 0.08073 ( 0.098% of 82) ================== ============================= Total non-Lewis 0.44669 ( 0.545% of 82) ------------------------------------------------------- (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. (1.99999) 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) O 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. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (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 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Br 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 2)Br 14 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99993) CR ( 3)Br 14 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Br 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99997) CR ( 5)Br 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 6)Br 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 7)Br 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 8)Br 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 9)Br 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR (10)Br 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR (11)Br 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR (12)Br 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99999) CR (13)Br 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 20. (2.00000) CR (14)Br 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 21. (1.95664) LP ( 1) O 3 s( 44.96%)p 1.22( 54.96%)d 0.00( 0.08%) 0.0000 0.6705 0.0068 -0.0025 -0.3479 0.0036 -0.4782 -0.0013 -0.4470 0.0009 -0.0182 -0.0129 -0.0171 0.0067 -0.0026 22. (1.92112) LP ( 2) O 3 s( 0.02%)p99.99( 99.87%)d 6.59( 0.11%) 0.0000 0.0109 -0.0070 0.0007 -0.2619 0.0019 -0.5407 0.0039 0.7986 -0.0040 -0.0143 0.0071 0.0086 0.0086 0.0265 23. (1.99666) LP ( 1)Br 14 s( 88.43%)p 0.13( 11.57%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9403 0.0091 -0.0001 0.0000 0.0000 0.0000 0.0000 0.3190 0.0050 0.0000 0.0000 0.0047 0.0000 0.0000 0.0000 0.1179 0.0010 0.0000 0.0001 0.0000 0.0016 0.0000 0.0000 0.0000 0.0024 0.0000 -0.0013 24. (1.98276) LP ( 2)Br 14 s( 0.11%)p99.99( 99.87%)d 0.17( 0.02%) 0.0000 0.0000 0.0000 0.0330 -0.0005 0.0012 -0.0001 0.0000 0.0000 0.0000 0.2194 -0.0033 0.0000 0.0000 0.4331 -0.0062 0.0000 0.0000 -0.8734 0.0128 0.0000 0.0059 0.0000 -0.0101 0.0000 -0.0001 0.0000 0.0032 0.0000 -0.0060 25. (1.96511) LP ( 3)Br 14 s( 0.04%)p99.99( 99.93%)d 0.57( 0.02%) 0.0000 0.0000 0.0000 0.0202 0.0053 0.0004 0.0001 0.0001 0.0000 0.0000 0.1084 0.0008 0.0000 0.0000 -0.9011 0.0103 0.0000 0.0000 -0.4189 0.0055 0.0000 -0.0123 0.0000 -0.0055 0.0000 -0.0065 0.0000 0.0045 0.0000 -0.0016 26. (1.98973) BD ( 1) C 1- C 2 ( 49.53%) 0.7038* C 1 s( 26.10%)p 2.83( 73.83%)d 0.00( 0.07%) 0.0000 0.5108 -0.0119 -0.0020 -0.3925 -0.0179 -0.7063 -0.0043 0.2916 0.0044 0.0152 -0.0061 -0.0137 -0.0122 -0.0086 ( 50.47%) 0.7104* C 2 s( 33.30%)p 2.00( 66.64%)d 0.00( 0.06%) 0.0000 0.5770 -0.0059 -0.0029 0.3227 -0.0128 0.6828 0.0199 -0.3091 -0.0043 0.0153 -0.0057 -0.0138 -0.0098 -0.0073 27. (1.97405) BD ( 1) C 1- C 6 ( 50.34%) 0.7095* C 1 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0000 0.5190 -0.0060 -0.0027 0.8384 0.0052 -0.0246 0.0255 0.1610 0.0005 -0.0054 0.0093 -0.0025 0.0175 -0.0107 ( 49.66%) 0.7047* C 6 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5148 -0.0052 -0.0021 -0.8405 -0.0042 0.0420 0.0272 -0.1595 -0.0037 0.0007 0.0073 0.0004 0.0186 -0.0107 28. (1.97983) BD ( 1) C 1- H 15 ( 62.79%) 0.7924* C 1 s( 23.08%)p 3.33( 76.84%)d 0.00( 0.09%) 0.0000 0.4803 0.0091 0.0021 -0.1297 -0.0068 0.0620 0.0204 -0.8644 0.0096 0.0007 0.0081 0.0001 0.0005 0.0281 ( 37.21%) 0.6100* H 15 s(100.00%) 1.0000 0.0042 29. (1.97835) BD ( 1) C 1- H 16 ( 62.82%) 0.7926* C 1 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 0.4885 0.0034 0.0018 -0.3534 0.0019 0.7036 -0.0005 0.3744 -0.0208 -0.0164 -0.0107 0.0184 -0.0103 -0.0051 ( 37.18%) 0.6097* H 16 s(100.00%) 1.0000 0.0020 30. (1.99118) BD ( 1) C 2- O 3 ( 33.09%) 0.5753* C 2 s( 22.29%)p 3.48( 77.50%)d 0.01( 0.21%) 0.0000 0.4708 -0.0355 0.0008 0.3435 -0.0116 -0.7225 -0.0560 -0.3620 -0.0248 -0.0262 -0.0129 0.0266 -0.0198 -0.0131 ( 66.91%) 0.8180* O 3 s( 28.91%)p 2.45( 70.92%)d 0.01( 0.18%) 0.0000 0.5375 -0.0103 0.0024 -0.3483 -0.0163 0.6857 0.0003 0.3426 -0.0033 -0.0121 -0.0042 0.0320 -0.0227 -0.0086 31. (1.98827) BD ( 1) C 2- H 13 ( 62.44%) 0.7902* C 2 s( 28.28%)p 2.53( 71.61%)d 0.00( 0.11%) 0.0000 0.5316 0.0142 0.0004 0.0096 -0.0174 -0.0720 -0.0069 0.8429 -0.0004 0.0012 0.0011 -0.0033 0.0006 0.0322 ( 37.56%) 0.6129* H 13 s(100.00%) 0.9999 0.0105 32. (1.98255) BD ( 1) C 2-Br 14 ( 46.85%) 0.6845* C 2 s( 16.21%)p 5.16( 83.64%)d 0.01( 0.15%) 0.0000 0.4024 0.0127 0.0032 -0.8790 0.0405 -0.0340 -0.0185 -0.2456 0.0158 0.0030 0.0163 -0.0009 0.0310 -0.0162 ( 53.15%) 0.7290*Br 14 s( 11.60%)p 7.58( 87.96%)d 0.04( 0.44%) 0.0000 0.0000 0.0000 -0.3372 0.0479 -0.0009 0.0000 0.0000 0.0000 0.0000 0.9110 0.0491 0.0000 0.0000 0.0017 -0.0033 0.0000 0.0000 0.2170 0.0112 0.0000 0.0017 0.0000 0.0257 0.0000 -0.0010 0.0000 0.0540 0.0000 -0.0278 33. (1.97770) BD ( 1) O 3- C 4 ( 67.94%) 0.8242* O 3 s( 26.08%)p 2.83( 73.75%)d 0.01( 0.17%) 0.0000 0.5107 -0.0068 0.0023 0.8287 0.0056 -0.0829 -0.0155 0.2087 -0.0064 0.0101 0.0244 0.0078 0.0271 -0.0127 ( 32.06%) 0.5663* C 4 s( 19.33%)p 4.16( 80.45%)d 0.01( 0.21%) 0.0000 0.4389 -0.0262 0.0005 -0.8648 -0.0400 0.1176 -0.0341 -0.1989 -0.0228 -0.0117 0.0160 -0.0025 0.0362 -0.0208 34. (1.99027) BD ( 1) C 4- C 5 ( 49.48%) 0.7034* C 4 s( 29.88%)p 2.34( 70.06%)d 0.00( 0.06%) 0.0000 0.5466 -0.0015 -0.0031 0.4333 0.0230 0.6516 -0.0117 -0.2959 -0.0118 0.0168 -0.0081 -0.0107 -0.0096 -0.0073 ( 50.52%) 0.7108* C 5 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.06%) 0.0000 0.5118 -0.0087 -0.0019 -0.4530 0.0071 -0.6675 -0.0187 0.2938 -0.0008 0.0172 -0.0093 -0.0110 -0.0046 -0.0077 35. (1.98891) BD ( 1) C 4- H 11 ( 60.75%) 0.7794* C 4 s( 25.22%)p 2.96( 74.68%)d 0.00( 0.10%) 0.0000 0.5018 0.0176 0.0012 0.0481 0.0051 -0.0629 -0.0272 0.8601 -0.0085 -0.0002 0.0045 -0.0024 -0.0014 0.0316 ( 39.25%) 0.6265* H 11 s(100.00%) 1.0000 0.0067 36. (1.98344) BD ( 1) C 4- H 12 ( 62.14%) 0.7883* C 4 s( 25.55%)p 2.91( 74.35%)d 0.00( 0.10%) 0.0000 0.5054 -0.0036 0.0015 0.2379 -0.0198 -0.7452 0.0095 -0.3618 0.0151 -0.0116 -0.0069 0.0195 -0.0195 -0.0056 ( 37.86%) 0.6153* H 12 s(100.00%) 1.0000 0.0021 37. (1.98451) BD ( 1) C 5- C 6 ( 50.03%) 0.7073* C 5 s( 27.06%)p 2.69( 72.89%)d 0.00( 0.05%) 0.0000 0.5201 -0.0059 -0.0025 -0.3133 0.0202 0.7388 0.0148 0.2903 0.0003 -0.0133 -0.0071 0.0121 -0.0092 -0.0072 ( 49.97%) 0.7069* C 6 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0000 0.5190 -0.0067 -0.0024 0.3372 0.0256 -0.7277 0.0050 -0.2935 -0.0071 -0.0112 -0.0042 0.0121 -0.0128 -0.0079 38. (1.98120) BD ( 1) C 5- H 9 ( 62.20%) 0.7887* C 5 s( 23.10%)p 3.33( 76.81%)d 0.00( 0.09%) 0.0000 0.4805 0.0086 0.0021 -0.0209 0.0188 -0.0031 -0.0019 -0.8760 0.0062 0.0003 0.0031 0.0009 0.0001 0.0291 ( 37.80%) 0.6148* H 9 s(100.00%) 1.0000 0.0035 39. (1.97712) BD ( 1) C 5- H 10 ( 62.28%) 0.7892* C 5 s( 23.62%)p 3.23( 76.30%)d 0.00( 0.08%) 0.0000 0.4860 0.0032 0.0018 0.8335 -0.0054 -0.0851 0.0023 0.2465 -0.0175 -0.0058 0.0149 -0.0023 0.0218 -0.0106 ( 37.72%) 0.6142* H 10 s(100.00%) 1.0000 0.0018 40. (1.98102) BD ( 1) C 6- H 7 ( 62.58%) 0.7911* C 6 s( 23.78%)p 3.20( 76.14%)d 0.00( 0.08%) 0.0000 0.4877 0.0003 0.0017 0.4019 -0.0014 0.6817 -0.0062 -0.3671 0.0176 0.0176 -0.0096 -0.0168 -0.0101 -0.0065 ( 37.42%) 0.6117* H 7 s(100.00%) 1.0000 0.0016 41. (1.98305) BD ( 1) C 6- H 8 ( 61.75%) 0.7858* C 6 s( 22.70%)p 3.40( 77.21%)d 0.00( 0.09%) 0.0000 0.4764 0.0089 0.0021 0.1299 0.0123 0.0504 0.0194 0.8672 -0.0069 0.0002 0.0067 0.0017 0.0004 0.0291 ( 38.25%) 0.6184* H 8 s(100.00%) 1.0000 0.0033 ---------------- non-Lewis ---------------------------------------------------- 42. (0.03478) BD*( 1) C 1- C 2 ( 50.47%) 0.7104* C 1 s( 26.10%)p 2.83( 73.83%)d 0.00( 0.07%) 0.0000 -0.5108 0.0119 0.0020 0.3925 0.0179 0.7063 0.0043 -0.2916 -0.0044 -0.0152 0.0061 0.0137 0.0122 0.0086 ( 49.53%) -0.7038* C 2 s( 33.30%)p 2.00( 66.64%)d 0.00( 0.06%) 0.0000 -0.5770 0.0059 0.0029 -0.3227 0.0128 -0.6828 -0.0199 0.3091 0.0043 -0.0153 0.0057 0.0138 0.0098 0.0073 43. (0.01784) BD*( 1) C 1- C 6 ( 49.66%) 0.7047* C 1 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0000 0.5190 -0.0060 -0.0027 0.8384 0.0052 -0.0246 0.0255 0.1610 0.0005 -0.0054 0.0093 -0.0025 0.0175 -0.0107 ( 50.34%) -0.7095* C 6 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5148 -0.0052 -0.0021 -0.8405 -0.0042 0.0420 0.0272 -0.1595 -0.0037 0.0007 0.0073 0.0004 0.0186 -0.0107 44. (0.01492) BD*( 1) C 1- H 15 ( 37.21%) 0.6100* C 1 s( 23.08%)p 3.33( 76.84%)d 0.00( 0.09%) 0.0000 -0.4803 -0.0091 -0.0021 0.1297 0.0068 -0.0620 -0.0204 0.8644 -0.0096 -0.0007 -0.0081 -0.0001 -0.0005 -0.0281 ( 62.79%) -0.7924* H 15 s(100.00%) -1.0000 -0.0042 45. (0.01104) BD*( 1) C 1- H 16 ( 37.18%) 0.6097* C 1 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 -0.4885 -0.0034 -0.0018 0.3534 -0.0019 -0.7036 0.0005 -0.3744 0.0208 0.0164 0.0107 -0.0184 0.0103 0.0051 ( 62.82%) -0.7926* H 16 s(100.00%) -1.0000 -0.0020 46. (0.04190) BD*( 1) C 2- O 3 ( 66.91%) 0.8180* C 2 s( 22.29%)p 3.48( 77.50%)d 0.01( 0.21%) 0.0000 0.4708 -0.0355 0.0008 0.3435 -0.0116 -0.7225 -0.0560 -0.3620 -0.0248 -0.0262 -0.0129 0.0266 -0.0198 -0.0131 ( 33.09%) -0.5753* O 3 s( 28.91%)p 2.45( 70.92%)d 0.01( 0.18%) 0.0000 0.5375 -0.0103 0.0024 -0.3483 -0.0163 0.6857 0.0003 0.3426 -0.0033 -0.0121 -0.0042 0.0320 -0.0227 -0.0086 47. (0.03727) BD*( 1) C 2- H 13 ( 37.56%) 0.6129* C 2 s( 28.28%)p 2.53( 71.61%)d 0.00( 0.11%) 0.0000 -0.5316 -0.0142 -0.0004 -0.0096 0.0174 0.0720 0.0069 -0.8429 0.0004 -0.0012 -0.0011 0.0033 -0.0006 -0.0322 ( 62.44%) -0.7902* H 13 s(100.00%) -0.9999 -0.0105 48. (0.05454) BD*( 1) C 2-Br 14 ( 53.15%) 0.7290* C 2 s( 16.21%)p 5.16( 83.64%)d 0.01( 0.15%) 0.0000 0.4024 0.0127 0.0032 -0.8790 0.0405 -0.0340 -0.0185 -0.2456 0.0158 0.0030 0.0163 -0.0009 0.0310 -0.0162 ( 46.85%) -0.6845*Br 14 s( 11.60%)p 7.58( 87.96%)d 0.04( 0.44%) 0.0000 0.0000 0.0000 -0.3372 0.0479 -0.0009 0.0000 0.0000 0.0000 0.0000 0.9110 0.0491 0.0000 0.0000 0.0017 -0.0033 0.0000 0.0000 0.2170 0.0112 0.0000 0.0017 0.0000 0.0257 0.0000 -0.0010 0.0000 0.0540 0.0000 -0.0278 49. (0.02469) BD*( 1) O 3- C 4 ( 32.06%) 0.5663* O 3 s( 26.08%)p 2.83( 73.75%)d 0.01( 0.17%) 0.0000 -0.5107 0.0068 -0.0023 -0.8287 -0.0056 0.0829 0.0155 -0.2087 0.0064 -0.0101 -0.0244 -0.0078 -0.0271 0.0127 ( 67.94%) -0.8242* C 4 s( 19.33%)p 4.16( 80.45%)d 0.01( 0.21%) 0.0000 -0.4389 0.0262 -0.0005 0.8648 0.0400 -0.1176 0.0341 0.1989 0.0228 0.0117 -0.0160 0.0025 -0.0362 0.0208 50. (0.02370) BD*( 1) C 4- C 5 ( 50.52%) 0.7108* C 4 s( 29.88%)p 2.34( 70.06%)d 0.00( 0.06%) 0.0000 0.5466 -0.0015 -0.0031 0.4333 0.0230 0.6516 -0.0117 -0.2959 -0.0118 0.0168 -0.0081 -0.0107 -0.0096 -0.0073 ( 49.48%) -0.7034* C 5 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.06%) 0.0000 0.5118 -0.0087 -0.0019 -0.4530 0.0071 -0.6675 -0.0187 0.2938 -0.0008 0.0172 -0.0093 -0.0110 -0.0046 -0.0077 51. (0.02793) BD*( 1) C 4- H 11 ( 39.25%) 0.6265* C 4 s( 25.22%)p 2.96( 74.68%)d 0.00( 0.10%) 0.0000 -0.5018 -0.0176 -0.0012 -0.0481 -0.0051 0.0629 0.0272 -0.8601 0.0085 0.0002 -0.0045 0.0024 0.0014 -0.0316 ( 60.75%) -0.7794* H 11 s(100.00%) -1.0000 -0.0067 52. (0.01277) BD*( 1) C 4- H 12 ( 37.86%) 0.6153* C 4 s( 25.55%)p 2.91( 74.35%)d 0.00( 0.10%) 0.0000 -0.5054 0.0036 -0.0015 -0.2379 0.0198 0.7452 -0.0095 0.3618 -0.0151 0.0116 0.0069 -0.0195 0.0195 0.0056 ( 62.14%) -0.7883* H 12 s(100.00%) -1.0000 -0.0021 53. (0.01398) BD*( 1) C 5- C 6 ( 49.97%) 0.7069* C 5 s( 27.06%)p 2.69( 72.89%)d 0.00( 0.05%) 0.0000 0.5201 -0.0059 -0.0025 -0.3133 0.0202 0.7388 0.0148 0.2903 0.0003 -0.0133 -0.0071 0.0121 -0.0092 -0.0072 ( 50.03%) -0.7073* C 6 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0000 0.5190 -0.0067 -0.0024 0.3372 0.0256 -0.7277 0.0050 -0.2935 -0.0071 -0.0112 -0.0042 0.0121 -0.0128 -0.0079 54. (0.01455) BD*( 1) C 5- H 9 ( 37.80%) 0.6148* C 5 s( 23.10%)p 3.33( 76.81%)d 0.00( 0.09%) 0.0000 -0.4805 -0.0086 -0.0021 0.0209 -0.0188 0.0031 0.0019 0.8760 -0.0062 -0.0003 -0.0031 -0.0009 -0.0001 -0.0291 ( 62.20%) -0.7887* H 9 s(100.00%) -1.0000 -0.0035 55. (0.01089) BD*( 1) C 5- H 10 ( 37.72%) 0.6142* C 5 s( 23.62%)p 3.23( 76.30%)d 0.00( 0.08%) 0.0000 -0.4860 -0.0032 -0.0018 -0.8335 0.0054 0.0851 -0.0023 -0.2465 0.0175 0.0058 -0.0149 0.0023 -0.0218 0.0106 ( 62.28%) -0.7892* H 10 s(100.00%) -1.0000 -0.0018 56. (0.01029) BD*( 1) C 6- H 7 ( 37.42%) 0.6117* C 6 s( 23.78%)p 3.20( 76.14%)d 0.00( 0.08%) 0.0000 -0.4877 -0.0003 -0.0017 -0.4019 0.0014 -0.6817 0.0062 0.3671 -0.0176 -0.0176 0.0096 0.0168 0.0101 0.0065 ( 62.58%) -0.7911* H 7 s(100.00%) -1.0000 -0.0016 57. (0.01487) BD*( 1) C 6- H 8 ( 38.25%) 0.6184* C 6 s( 22.70%)p 3.40( 77.21%)d 0.00( 0.09%) 0.0000 -0.4764 -0.0089 -0.0021 -0.1299 -0.0123 -0.0504 -0.0194 -0.8672 0.0069 -0.0002 -0.0067 -0.0017 -0.0004 -0.0291 ( 61.75%) -0.7858* H 8 s(100.00%) -1.0000 -0.0033 58. (0.00395) RY ( 1) C 1 s( 2.48%)p37.26( 92.49%)d 2.02( 5.03%) 0.0000 -0.0132 0.1567 0.0091 -0.0107 -0.3965 0.0155 0.5972 0.0278 0.6403 0.0986 0.0995 -0.0567 0.0252 0.1637 59. (0.00258) RY ( 2) C 1 s( 2.70%)p35.16( 95.06%)d 0.83( 2.23%) 0.0000 0.0072 0.1637 -0.0132 -0.0137 0.8949 -0.0059 0.1105 0.0107 0.3705 0.0054 0.0155 -0.0992 0.0011 0.1106 60. (0.00092) RY ( 3) C 1 s( 0.07%)p99.99( 73.19%)d99.99( 26.74%) 0.0000 -0.0125 0.0232 -0.0048 -0.0112 0.1447 -0.0032 0.6682 -0.0050 -0.5141 0.3770 -0.2714 -0.0747 0.0795 -0.1993 61. (0.00075) RY ( 4) C 1 s( 84.85%)p 0.05( 4.59%)d 0.12( 10.56%) 0.0000 0.0022 0.9175 -0.0813 0.0120 -0.0939 -0.0132 -0.0725 0.0041 -0.1774 -0.1458 -0.0740 -0.0837 -0.2681 0.0036 62. (0.00018) RY ( 5) C 1 s( 10.80%)p 0.53( 5.69%)d 7.73( 83.51%) 0.0000 0.0081 0.2624 -0.1978 -0.0150 -0.0267 0.0118 -0.2310 0.0010 0.0493 0.4357 0.3524 -0.0494 0.6738 -0.2540 63. (0.00016) RY ( 6) C 1 s( 0.31%)p 6.90( 2.12%)d99.99( 97.57%) 0.0000 -0.0033 0.0486 -0.0266 -0.0163 -0.0113 -0.0164 0.1430 -0.0034 0.0092 -0.6836 -0.3557 -0.0221 0.6090 -0.1026 64. (0.00012) RY ( 7) C 1 s( 0.28%)p29.54( 8.13%)d99.99( 91.59%) 0.0000 -0.0057 0.0421 -0.0309 -0.0121 0.0998 -0.0214 0.2576 -0.0057 -0.0662 -0.2698 0.5048 0.6598 -0.1107 -0.3750 65. (0.00005) RY ( 8) C 1 s( 7.57%)p 2.14( 16.22%)d10.07( 76.21%) 66. (0.00001) RY ( 9) C 1 s( 4.12%)p 0.35( 1.43%)d22.90( 94.44%) 67. (0.00001) RY (10) C 1 s( 86.84%)p 0.02( 1.34%)d 0.14( 11.82%) 68. (0.00889) RY ( 1) C 2 s( 2.20%)p40.63( 89.42%)d 3.81( 8.38%) 0.0000 0.0270 0.1454 0.0118 0.0074 -0.0427 -0.0640 0.8745 -0.0199 0.3508 0.2457 0.1116 -0.0046 -0.1019 0.0238 69. (0.00401) RY ( 2) C 2 s( 0.62%)p99.99( 81.20%)d29.54( 18.19%) 0.0000 -0.0077 0.0690 -0.0366 -0.0554 -0.8776 0.0043 -0.0312 -0.0237 -0.1928 0.0236 0.0268 0.0369 -0.3266 0.2695 70. (0.00353) RY ( 3) C 2 s( 1.09%)p78.58( 85.57%)d12.25( 13.34%) 0.0000 -0.0019 0.0980 0.0358 0.0241 -0.1758 0.0091 -0.3359 -0.0107 0.8433 -0.1614 0.2488 0.0885 0.1451 0.1287 71. (0.00203) RY ( 4) C 2 s( 17.31%)p 0.12( 2.16%)d 4.65( 80.53%) 0.0000 0.0028 0.4159 -0.0110 0.0145 0.1015 -0.0039 0.0210 -0.0294 -0.0988 0.1051 -0.3448 0.3532 0.4047 0.6220 72. (0.00088) RY ( 5) C 2 s( 13.73%)p 0.67( 9.19%)d 5.61( 77.08%) 0.0000 0.0004 0.3703 -0.0147 -0.0100 0.2914 0.0188 -0.0494 0.0036 0.0640 -0.3222 -0.1177 0.3362 -0.7349 -0.0066 73. (0.00073) RY ( 6) C 2 s( 34.58%)p 0.06( 2.13%)d 1.83( 63.28%) 0.0000 0.0064 0.5858 -0.0515 0.0204 0.0000 -0.0218 0.0563 -0.0189 -0.1301 -0.4041 0.1689 -0.6501 0.1326 0.0282 74. (0.00044) RY ( 7) C 2 s( 0.22%)p63.07( 13.86%)d99.99( 85.92%) 0.0000 -0.0028 0.0466 0.0041 0.0139 0.2804 -0.0114 -0.2343 -0.0142 -0.0677 0.5614 0.4902 -0.2262 -0.2879 0.4120 75. (0.00023) RY ( 8) C 2 s( 32.16%)p 0.17( 5.32%)d 1.94( 62.52%) 0.0000 -0.0010 0.5340 -0.1908 0.0192 -0.1349 -0.0067 -0.1774 0.0090 -0.0553 0.4479 0.0994 0.2411 0.1293 -0.5829 76. (0.00005) RY ( 9) C 2 s( 17.69%)p 0.47( 8.37%)d 4.18( 73.94%) 77. (0.00001) RY (10) C 2 s( 80.32%)p 0.04( 3.38%)d 0.20( 16.30%) 78. (0.00340) RY ( 1) O 3 s( 8.65%)p10.27( 88.83%)d 0.29( 2.51%) 0.0000 0.0032 0.2918 0.0370 0.0005 -0.0574 0.0024 -0.3895 0.0052 0.8563 -0.0035 0.0463 0.0245 -0.0242 0.1476 79. (0.00264) RY ( 2) O 3 s( 28.44%)p 2.31( 65.57%)d 0.21( 5.99%) 0.0000 0.0136 0.5285 0.0698 0.0029 0.5881 0.0077 0.5490 0.0094 0.0908 0.1995 0.0269 0.0113 -0.1245 0.0614 80. (0.00087) RY ( 3) O 3 s( 48.59%)p 0.91( 44.15%)d 0.15( 7.27%) 0.0000 -0.0047 0.6921 -0.0828 0.0034 -0.1012 -0.0058 -0.4801 0.0070 -0.4479 -0.0764 -0.1064 0.0936 -0.2035 -0.0731 81. (0.00058) RY ( 4) O 3 s( 11.41%)p 6.31( 71.94%)d 1.46( 16.65%) 0.0000 0.0060 0.3370 -0.0227 -0.0027 -0.7379 -0.0001 0.4178 0.0017 0.0193 0.2372 0.2055 -0.1291 0.2227 0.0422 82. (0.00008) RY ( 5) O 3 s( 2.62%)p 1.50( 3.92%)d35.68( 93.46%) 83. (0.00005) RY ( 6) O 3 s( 15.74%)p 0.20( 3.08%)d 5.16( 81.18%) 84. (0.00004) RY ( 7) O 3 s( 4.46%)p 0.49( 2.19%)d20.91( 93.35%) 85. (0.00001) RY ( 8) O 3 s( 30.83%)p 0.15( 4.57%)d 2.10( 64.60%) 86. (0.00001) RY ( 9) O 3 s( 0.09%)p99.99( 11.90%)d99.99( 88.01%) 87. (0.00001) RY (10) O 3 s( 49.20%)p 0.09( 4.36%)d 0.94( 46.44%) 88. (0.00355) RY ( 1) C 4 s( 1.19%)p77.35( 91.97%)d 5.75( 6.84%) 0.0000 -0.0304 0.0921 -0.0498 0.0392 -0.2242 -0.0232 -0.6369 -0.0204 -0.6792 -0.0154 0.0604 -0.1439 0.1189 0.1722 89. (0.00310) RY ( 2) C 4 s( 6.90%)p10.34( 71.36%)d 3.15( 21.74%) 0.0000 0.0090 0.2606 0.0314 -0.0333 0.8267 -0.0345 -0.0465 -0.0198 -0.1593 0.4197 0.0146 -0.0207 0.2000 0.0248 90. (0.00155) RY ( 3) C 4 s( 20.85%)p 0.23( 4.71%)d 3.57( 74.44%) 0.0000 0.0041 0.4553 0.0346 -0.0138 0.0586 0.0102 -0.0196 -0.0277 0.2055 -0.2689 0.6756 -0.1100 -0.2298 0.3882 91. (0.00081) RY ( 4) C 4 s( 2.35%)p23.84( 56.04%)d17.71( 41.61%) 0.0000 0.0113 0.1466 -0.0432 -0.0373 0.0321 0.0039 0.5383 -0.0040 -0.5178 -0.0612 -0.2840 -0.1349 -0.5056 0.2407 92. (0.00037) RY ( 5) C 4 s( 25.72%)p 0.39( 10.09%)d 2.50( 64.20%) 0.0000 -0.0002 0.4990 -0.0907 -0.0113 0.1625 0.0050 -0.2199 -0.0053 0.1609 -0.5784 -0.5096 -0.0591 0.0384 -0.2068 93. (0.00023) RY ( 6) C 4 s( 28.66%)p 0.25( 7.03%)d 2.24( 64.31%) 0.0000 -0.0021 0.4696 -0.2572 -0.0064 -0.2597 0.0032 -0.0345 0.0128 -0.0374 0.4078 0.1442 0.2063 -0.3099 -0.5634 94. (0.00013) RY ( 7) C 4 s( 2.27%)p12.63( 28.70%)d30.38( 69.03%) 0.0000 -0.0049 0.0879 0.1223 -0.0301 -0.1213 0.0045 -0.3490 -0.0190 0.3863 0.4340 -0.4030 -0.0374 -0.3542 0.4612 95. (0.00003) RY ( 8) C 4 s( 19.78%)p 1.38( 27.35%)d 2.67( 52.87%) 96. (0.00001) RY ( 9) C 4 s( 77.12%)p 0.01( 0.67%)d 0.29( 22.21%) 97. (0.00000) RY (10) C 4 s( 15.18%)p 0.17( 2.54%)d 5.42( 82.28%) 98. (0.00334) RY ( 1) C 5 s( 3.56%)p25.17( 89.71%)d 1.89( 6.73%) 0.0000 -0.0119 0.1883 0.0056 0.0224 0.7550 -0.0079 -0.0694 0.0226 0.5667 0.0605 -0.0350 0.0369 -0.1045 0.2239 99. (0.00127) RY ( 2) C 5 s( 1.83%)p43.60( 79.68%)d10.12( 18.49%) 0.0000 0.0142 0.1332 -0.0184 -0.0054 -0.5347 -0.0023 0.3012 0.0107 0.6482 -0.0632 -0.1104 -0.0322 0.2928 0.2862 100. (0.00089) RY ( 3) C 5 s( 0.35%)p99.99( 86.64%)d37.48( 13.01%) 0.0000 -0.0024 0.0589 0.0008 -0.0001 0.1867 -0.0172 0.8963 -0.0020 -0.1668 0.0856 -0.0163 -0.2794 -0.2036 -0.0544 101. (0.00036) RY ( 4) C 5 s( 85.64%)p 0.04( 3.63%)d 0.13( 10.73%) 0.0000 0.0000 0.9097 -0.1696 -0.0146 -0.0003 0.0010 -0.0772 0.0005 -0.1737 -0.1295 -0.0426 -0.0882 0.1910 -0.2109 102. (0.00017) RY ( 5) C 5 s( 5.51%)p 0.95( 5.21%)d16.21( 89.28%) 0.0000 0.0071 0.1942 -0.1316 0.0118 -0.2004 0.0006 0.0694 -0.0023 0.0836 0.6007 -0.0320 0.5885 -0.4093 -0.1303 103. (0.00014) RY ( 6) C 5 s( 1.74%)p 4.25( 7.42%)d52.09( 90.84%) 0.0000 -0.0068 -0.0865 0.0995 -0.0191 0.2083 0.0027 0.1622 -0.0038 -0.0639 0.3770 0.2951 0.2458 0.7714 -0.1542 104. (0.00008) RY ( 7) C 5 s( 0.30%)p23.07( 6.90%)d99.99( 92.80%) 105. (0.00003) RY ( 8) C 5 s( 13.68%)p 1.17( 15.96%)d 5.14( 70.36%) 106. (0.00001) RY ( 9) C 5 s( 3.07%)p 1.09( 3.34%)d30.47( 93.59%) 107. (0.00000) RY (10) C 5 s( 84.35%)p 0.02( 1.76%)d 0.16( 13.89%) 108. (0.00390) RY ( 1) C 6 s( 2.58%)p34.73( 89.54%)d 3.06( 7.88%) 0.0000 -0.0167 0.1596 -0.0055 0.0147 0.2709 0.0241 0.5622 -0.0252 -0.7103 -0.1445 0.0819 0.1060 0.0761 0.1850 109. (0.00130) RY ( 2) C 6 s( 1.65%)p44.51( 73.23%)d15.27( 25.13%) 0.0000 0.0167 0.1269 -0.0085 -0.0085 -0.3643 -0.0084 -0.5423 -0.0050 -0.5525 0.3861 0.1287 0.0322 -0.1580 0.2442 110. (0.00068) RY ( 3) C 6 s( 0.04%)p99.99( 89.02%)d99.99( 10.94%) 0.0000 0.0014 0.0196 -0.0050 0.0145 -0.7963 -0.0116 0.4989 -0.0017 0.0820 0.0367 -0.2386 0.1666 -0.1455 0.0468 111. (0.00035) RY ( 4) C 6 s( 85.89%)p 0.03( 2.53%)d 0.13( 11.57%) 0.0000 -0.0002 0.9166 -0.1371 -0.0028 0.0559 -0.0072 0.0298 0.0012 0.1458 0.1589 0.0204 0.0362 -0.0405 -0.2951 112. (0.00018) RY ( 5) C 6 s( 0.01%)p99.99( 1.94%)d99.99( 98.04%) 0.0000 0.0006 0.0117 -0.0028 0.0043 0.1078 -0.0017 -0.0877 -0.0012 -0.0089 0.3091 -0.6100 0.3416 0.6165 0.1263 113. (0.00008) RY ( 6) C 6 s( 0.48%)p17.63( 8.47%)d99.99( 91.05%) 114. (0.00005) RY ( 7) C 6 s( 20.03%)p 0.94( 18.79%)d 3.06( 61.19%) 115. (0.00002) RY ( 8) C 6 s( 11.48%)p 0.85( 9.78%)d 6.86( 78.73%) 116. (0.00000) RY ( 9) C 6 s( 55.27%)p 0.02( 1.33%)d 0.79( 43.40%) 117. (0.00000) RY (10) C 6 s( 22.63%)p 0.25( 5.59%)d 3.17( 71.78%) 118. (0.00101) RY ( 1) H 7 s(100.00%) -0.0016 1.0000 119. (0.00190) RY ( 1) H 8 s(100.00%) -0.0033 1.0000 120. (0.00213) RY ( 1) H 9 s(100.00%) -0.0035 1.0000 121. (0.00129) RY ( 1) H 10 s(100.00%) -0.0018 1.0000 122. (0.00257) RY ( 1) H 11 s(100.00%) -0.0067 1.0000 123. (0.00091) RY ( 1) H 12 s(100.00%) -0.0021 1.0000 124. (0.00369) RY ( 1) H 13 s(100.00%) -0.0105 0.9999 125. (0.00145) RY ( 1)Br 14 s( 2.14%)p16.56( 35.42%)d29.19( 62.44%) 0.0000 0.0000 0.0000 0.0055 0.1461 0.0023 0.0050 0.0003 0.0000 0.0000 -0.0228 0.2740 0.0000 0.0000 -0.0009 0.3241 0.0000 0.0000 -0.0037 -0.4167 0.0000 0.4561 0.0000 -0.4440 0.0000 0.0297 0.0000 0.1282 0.0000 -0.4493 126. (0.00072) RY ( 2)Br 14 s( 0.45%)p93.26( 41.86%)d99.99( 57.69%) 0.0000 0.0000 0.0000 -0.0025 -0.0368 0.0556 -0.0053 -0.0025 0.0000 0.0000 0.0094 0.0141 0.0000 0.0000 0.0027 -0.5083 0.0000 0.0000 0.0036 -0.3999 0.0000 -0.5939 0.0000 -0.4233 0.0000 -0.0959 0.0000 0.0044 0.0000 -0.1892 127. (0.00052) RY ( 3)Br 14 s( 15.17%)p 4.16( 63.13%)d 1.43( 21.70%) 0.0000 0.0000 0.0000 0.0204 0.3828 -0.0654 0.0222 -0.0014 0.0000 0.0000 -0.0807 0.7261 0.0000 0.0000 0.0043 -0.1798 0.0000 0.0000 -0.0176 0.2547 0.0000 -0.1578 0.0000 0.2678 0.0000 -0.1091 0.0000 0.2975 0.0000 -0.1415 128. (0.00027) RY ( 4)Br 14 s( 16.39%)p 2.06( 33.82%)d 3.04( 49.79%) 0.0000 0.0000 0.0000 0.0010 0.3286 0.2360 -0.0125 0.0069 0.0000 0.0000 -0.0069 -0.1690 0.0000 0.0000 -0.0077 -0.4652 0.0000 0.0000 -0.0062 -0.3051 0.0000 0.4675 0.0000 0.1769 0.0000 -0.4294 0.0000 0.0674 0.0000 0.2432 129. (0.00013) RY ( 5)Br 14 s( 1.16%)p 2.82( 3.26%)d82.75( 95.59%) 0.0000 0.0000 0.0000 -0.0005 -0.0049 0.1073 0.0003 -0.0041 0.0000 0.0000 0.0022 -0.1516 0.0000 0.0000 -0.0016 -0.0378 0.0000 0.0000 0.0011 0.0902 0.0000 -0.0113 0.0000 0.3646 0.0000 -0.2577 0.0000 -0.4747 0.0000 -0.7287 130. (0.00006) RY ( 6)Br 14 s( 13.16%)p 1.81( 23.81%)d 4.79( 63.03%) 131. (0.00004) RY ( 7)Br 14 s( 7.92%)p 1.94( 15.39%)d 9.69( 76.69%) 132. (0.00002) RY ( 8)Br 14 s( 63.94%)p 0.18( 11.65%)d 0.38( 24.41%) 133. (0.00001) RY ( 9)Br 14 s( 67.45%)p 0.27( 18.08%)d 0.21( 14.48%) 134. (0.00000) RY (10)Br 14 s( 16.41%)p 3.13( 51.34%)d 1.97( 32.25%) 135. (0.00000) RY (11)Br 14 s( 96.04%)p 0.03( 2.68%)d 0.01( 1.27%) 136. (0.00000) RY (12)Br 14 s( 99.60%)p 0.00( 0.22%)d 0.00( 0.18%) 137. (0.00267) RY ( 1) H 15 s(100.00%) -0.0042 1.0000 138. (0.00150) RY ( 1) H 16 s(100.00%) -0.0020 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 =============================================================================== 21. LP ( 1) O 3 -- -- 127.1 233.8 -- -- -- -- 22. LP ( 2) O 3 -- -- 142.8 64.1 -- -- -- -- 24. LP ( 2)Br 14 -- -- 28.6 244.4 -- -- -- -- 25. LP ( 3)Br 14 -- -- 65.0 95.9 -- -- -- -- 26. BD ( 1) C 1- C 2 70.1 242.5 70.0 240.8 1.6 111.7 65.5 3.3 27. BD ( 1) C 1- C 6 79.2 357.5 78.7 358.7 1.3 101.0 176.2 1.3 30. BD ( 1) C 2- O 3 113.9 295.6 -- -- -- 66.1 117.4 1.6 31. BD ( 1) C 2- H 13 3.0 292.2 4.3 278.4 1.6 -- -- -- 32. BD ( 1) C 2-Br 14 103.1 180.4 104.9 182.6 2.8 -- -- -- 35. BD ( 1) C 4- H 11 7.2 320.2 6.1 310.7 1.5 -- -- -- 37. BD ( 1) C 5- C 6 70.1 114.0 69.9 112.1 1.7 110.4 295.6 1.6 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 21. LP ( 1) O 3 42. BD*( 1) C 1- C 2 1.00 0.86 0.026 21. LP ( 1) O 3 47. BD*( 1) C 2- H 13 1.23 0.94 0.030 21. LP ( 1) O 3 48. BD*( 1) C 2-Br 14 3.01 0.55 0.036 21. LP ( 1) O 3 50. BD*( 1) C 4- C 5 1.06 0.87 0.027 21. LP ( 1) O 3 51. BD*( 1) C 4- H 11 1.13 0.92 0.029 21. LP ( 1) O 3 52. BD*( 1) C 4- H 12 1.69 0.96 0.036 21. LP ( 1) O 3 68. RY ( 1) C 2 3.06 1.24 0.055 21. LP ( 1) O 3 89. RY ( 2) C 4 1.51 1.50 0.042 22. LP ( 2) O 3 42. BD*( 1) C 1- C 2 7.01 0.66 0.061 22. LP ( 2) O 3 45. BD*( 1) C 1- H 16 0.60 0.75 0.019 22. LP ( 2) O 3 47. BD*( 1) C 2- H 13 6.68 0.74 0.063 22. LP ( 2) O 3 50. BD*( 1) C 4- C 5 5.74 0.67 0.055 22. LP ( 2) O 3 51. BD*( 1) C 4- H 11 5.46 0.72 0.056 22. LP ( 2) O 3 55. BD*( 1) C 5- H 10 0.58 0.74 0.019 22. LP ( 2) O 3 71. RY ( 4) C 2 1.31 2.23 0.048 22. LP ( 2) O 3 90. RY ( 3) C 4 0.95 2.12 0.040 23. LP ( 1)Br 14 69. RY ( 2) C 2 0.74 1.80 0.033 24. LP ( 2)Br 14 42. BD*( 1) C 1- C 2 1.73 0.63 0.030 24. LP ( 2)Br 14 43. BD*( 1) C 1- C 6 0.63 0.64 0.018 24. LP ( 2)Br 14 47. BD*( 1) C 2- H 13 1.79 0.71 0.032 24. LP ( 2)Br 14 70. RY ( 3) C 2 0.93 1.10 0.029 25. LP ( 3)Br 14 42. BD*( 1) C 1- C 2 0.68 0.63 0.018 25. LP ( 3)Br 14 46. BD*( 1) C 2- O 3 5.56 0.57 0.050 25. LP ( 3)Br 14 68. RY ( 1) C 2 0.89 1.01 0.027 26. BD ( 1) C 1- C 2 45. BD*( 1) C 1- H 16 0.56 1.02 0.021 26. BD ( 1) C 1- C 2 56. BD*( 1) C 6- H 7 1.45 1.02 0.034 26. BD ( 1) C 1- C 2 78. RY ( 1) O 3 0.76 1.71 0.032 26. BD ( 1) C 1- C 2 108. RY ( 1) C 6 0.98 1.64 0.036 27. BD ( 1) C 1- C 6 48. BD*( 1) C 2-Br 14 3.87 0.57 0.042 27. BD ( 1) C 1- C 6 55. BD*( 1) C 5- H 10 1.67 0.96 0.036 27. BD ( 1) C 1- C 6 69. RY ( 2) C 2 0.67 1.64 0.030 27. BD ( 1) C 1- C 6 98. RY ( 1) C 5 1.00 1.58 0.036 28. BD ( 1) C 1- H 15 46. BD*( 1) C 2- O 3 0.51 0.77 0.018 28. BD ( 1) C 1- H 15 47. BD*( 1) C 2- H 13 2.68 0.91 0.044 28. BD ( 1) C 1- H 15 57. BD*( 1) C 6- H 8 2.40 0.91 0.042 29. BD ( 1) C 1- H 16 46. BD*( 1) C 2- O 3 4.29 0.78 0.052 29. BD ( 1) C 1- H 16 53. BD*( 1) C 5- C 6 2.68 0.85 0.042 30. BD ( 1) C 2- O 3 45. BD*( 1) C 1- H 16 1.08 1.20 0.032 30. BD ( 1) C 2- O 3 52. BD*( 1) C 4- H 12 0.93 1.21 0.030 30. BD ( 1) C 2- O 3 88. RY ( 1) C 4 1.63 1.76 0.048 31. BD ( 1) C 2- H 13 44. BD*( 1) C 1- H 15 2.26 0.97 0.042 31. BD ( 1) C 2- H 13 58. RY ( 1) C 1 0.52 1.55 0.025 31. BD ( 1) C 2- H 13 78. RY ( 1) O 3 0.53 1.66 0.027 32. BD ( 1) C 2-Br 14 43. BD*( 1) C 1- C 6 2.66 0.87 0.043 32. BD ( 1) C 2-Br 14 49. BD*( 1) O 3- C 4 2.35 0.79 0.038 32. BD ( 1) C 2-Br 14 59. RY ( 2) C 1 1.00 1.20 0.031 32. BD ( 1) C 2-Br 14 79. RY ( 2) O 3 1.11 1.64 0.038 33. BD ( 1) O 3- C 4 48. BD*( 1) C 2-Br 14 3.77 0.75 0.048 33. BD ( 1) O 3- C 4 55. BD*( 1) C 5- H 10 1.15 1.15 0.032 33. BD ( 1) O 3- C 4 68. RY ( 1) C 2 0.87 1.45 0.032 33. BD ( 1) O 3- C 4 69. RY ( 2) C 2 0.89 1.82 0.036 34. BD ( 1) C 4- C 5 56. BD*( 1) C 6- H 7 1.71 0.99 0.037 34. BD ( 1) C 4- C 5 78. RY ( 1) O 3 0.55 1.68 0.027 34. BD ( 1) C 4- C 5 108. RY ( 1) C 6 0.89 1.62 0.034 35. BD ( 1) C 4- H 11 54. BD*( 1) C 5- H 9 2.46 0.94 0.043 36. BD ( 1) C 4- H 12 46. BD*( 1) C 2- O 3 2.69 0.79 0.041 36. BD ( 1) C 4- H 12 53. BD*( 1) C 5- C 6 2.74 0.86 0.043 36. BD ( 1) C 4- H 12 99. RY ( 2) C 5 0.58 1.40 0.025 37. BD ( 1) C 5- C 6 45. BD*( 1) C 1- H 16 1.60 0.97 0.035 37. BD ( 1) C 5- C 6 52. BD*( 1) C 4- H 12 1.64 0.98 0.036 37. BD ( 1) C 5- C 6 58. RY ( 1) C 1 1.02 1.56 0.036 37. BD ( 1) C 5- C 6 88. RY ( 1) C 4 0.55 1.53 0.026 38. BD ( 1) C 5- H 9 51. BD*( 1) C 4- H 11 2.56 0.89 0.043 38. BD ( 1) C 5- H 9 57. BD*( 1) C 6- H 8 2.49 0.91 0.042 38. BD ( 1) C 5- H 9 88. RY ( 1) C 4 0.55 1.48 0.025 39. BD ( 1) C 5- H 10 43. BD*( 1) C 1- C 6 2.79 0.84 0.043 39. BD ( 1) C 5- H 10 49. BD*( 1) O 3- C 4 4.33 0.76 0.051 40. BD ( 1) C 6- H 7 42. BD*( 1) C 1- C 2 2.85 0.84 0.044 40. BD ( 1) C 6- H 7 50. BD*( 1) C 4- C 5 2.71 0.85 0.043 40. BD ( 1) C 6- H 7 60. RY ( 3) C 1 0.56 1.50 0.026 41. BD ( 1) C 6- H 8 44. BD*( 1) C 1- H 15 2.43 0.92 0.042 41. BD ( 1) C 6- H 8 54. BD*( 1) C 5- H 9 2.49 0.92 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H9OBr) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.19690 2. CR ( 1) C 2 1.99999 -10.29042 3. CR ( 1) O 3 2.00000 -19.16373 4. CR ( 1) C 4 1.99999 -10.24365 5. CR ( 1) C 5 1.99999 -10.19535 6. CR ( 1) C 6 1.99999 -10.19934 7. CR ( 1)Br 14 2.00000 -50.87773 8. CR ( 2)Br 14 2.00000 -475.20542 9. CR ( 3)Br 14 1.99993 -27.18526 10. CR ( 4)Br 14 2.00000 -22.95518 11. CR ( 5)Br 14 1.99997 -39.93282 12. CR ( 6)Br 14 2.00000 -22.94484 13. CR ( 7)Br 14 2.00000 -39.92833 14. CR ( 8)Br 14 2.00000 -22.94536 15. CR ( 9)Br 14 2.00000 -39.92857 16. CR (10)Br 14 2.00000 -2.62868 17. CR (11)Br 14 2.00000 -2.62918 18. CR (12)Br 14 2.00000 -2.61981 19. CR (13)Br 14 1.99999 -2.62881 20. CR (14)Br 14 2.00000 -2.62312 21. LP ( 1) O 3 1.95664 -0.49347 68(v),48(v),52(v),89(v) 47(v),51(v),50(v),42(v) 22. LP ( 2) O 3 1.92112 -0.29605 42(v),47(v),50(v),51(v) 71(v),90(v),45(r),55(r) 23. LP ( 1)Br 14 1.99666 -0.67870 69(v) 24. LP ( 2)Br 14 1.98276 -0.26952 47(v),42(v),70(v),43(r) 25. LP ( 3)Br 14 1.96511 -0.26734 46(v),68(v),42(v) 26. BD ( 1) C 1- C 2 1.98973 -0.56276 56(v),108(v),78(v),45(g) 27. BD ( 1) C 1- C 6 1.97405 -0.51812 48(v),55(v),98(v),69(v) 28. BD ( 1) C 1- H 15 1.97983 -0.46965 47(v),57(v),46(v) 29. BD ( 1) C 1- H 16 1.97835 -0.47424 46(v),53(v) 30. BD ( 1) C 2- O 3 1.99118 -0.75018 88(v),45(v),52(v) 31. BD ( 1) C 2- H 13 1.98827 -0.51743 44(v),78(v),58(v) 32. BD ( 1) C 2-Br 14 1.98255 -0.50467 43(v),49(v),79(v),59(v) 33. BD ( 1) O 3- C 4 1.97770 -0.69974 48(v),55(v),69(v),68(v) 34. BD ( 1) C 4- C 5 1.99027 -0.53789 56(v),108(v),78(v) 35. BD ( 1) C 4- H 11 1.98891 -0.49189 54(v) 36. BD ( 1) C 4- H 12 1.98344 -0.49130 53(v),46(v),99(v) 37. BD ( 1) C 5- C 6 1.98451 -0.51984 52(v),45(v),58(v),88(v) 38. BD ( 1) C 5- H 9 1.98120 -0.46938 51(v),57(v),88(v) 39. BD ( 1) C 5- H 10 1.97712 -0.47414 49(v),43(v) 40. BD ( 1) C 6- H 7 1.98102 -0.47238 42(v),50(v),60(v) 41. BD ( 1) C 6- H 8 1.98305 -0.47182 54(v),44(v) ------ non-Lewis ---------------------------------- 42. BD*( 1) C 1- C 2 0.03478 0.36512 43. BD*( 1) C 1- C 6 0.01784 0.36648 44. BD*( 1) C 1- H 15 0.01492 0.44827 45. BD*( 1) C 1- H 16 0.01104 0.45359 46. BD*( 1) C 2- O 3 0.04190 0.30275 47. BD*( 1) C 2- H 13 0.03727 0.44340 48. BD*( 1) C 2-Br 14 0.05454 0.05377 49. BD*( 1) O 3- C 4 0.02469 0.28285 50. BD*( 1) C 4- C 5 0.02370 0.37526 51. BD*( 1) C 4- H 11 0.02793 0.42459 52. BD*( 1) C 4- H 12 0.01277 0.46444 53. BD*( 1) C 5- C 6 0.01398 0.37290 54. BD*( 1) C 5- H 9 0.01455 0.44619 55. BD*( 1) C 5- H 10 0.01089 0.44665 56. BD*( 1) C 6- H 7 0.01029 0.45590 57. BD*( 1) C 6- H 8 0.01487 0.43662 58. RY ( 1) C 1 0.00395 1.03571 59. RY ( 2) C 1 0.00258 0.69740 60. RY ( 3) C 1 0.00092 1.02740 61. RY ( 4) C 1 0.00075 1.59701 62. RY ( 5) C 1 0.00018 2.16342 63. RY ( 6) C 1 0.00016 2.02085 64. RY ( 7) C 1 0.00012 1.89680 65. RY ( 8) C 1 0.00005 2.00728 66. RY ( 9) C 1 0.00001 1.94175 67. RY (10) C 1 0.00001 3.83196 68. RY ( 1) C 2 0.00889 0.74596 69. RY ( 2) C 2 0.00401 1.12400 70. RY ( 3) C 2 0.00353 0.82922 71. RY ( 4) C 2 0.00203 1.92943 72. RY ( 5) C 2 0.00088 1.94345 73. RY ( 6) C 2 0.00073 1.68737 74. RY ( 7) C 2 0.00044 1.94997 75. RY ( 8) C 2 0.00023 1.84885 76. RY ( 9) C 2 0.00005 2.33327 77. RY (10) C 2 0.00001 3.72667 78. RY ( 1) O 3 0.00340 1.14326 79. RY ( 2) O 3 0.00264 1.13322 80. RY ( 3) O 3 0.00087 1.80488 81. RY ( 4) O 3 0.00058 1.74288 82. RY ( 5) O 3 0.00008 2.08587 83. RY ( 6) O 3 0.00005 2.42139 84. RY ( 7) O 3 0.00004 2.12290 85. RY ( 8) O 3 0.00001 2.54514 86. RY ( 9) O 3 0.00001 2.01931 87. RY (10) O 3 0.00001 2.82097 88. RY ( 1) C 4 0.00355 1.00697 89. RY ( 2) C 4 0.00310 1.01121 90. RY ( 3) C 4 0.00155 1.82888 91. RY ( 4) C 4 0.00081 1.29294 92. RY ( 5) C 4 0.00037 1.73103 93. RY ( 6) C 4 0.00023 2.00324 94. RY ( 7) C 4 0.00013 1.75168 95. RY ( 8) C 4 0.00003 1.55980 96. RY ( 9) C 4 0.00001 3.75337 97. RY (10) C 4 0.00000 2.25457 98. RY ( 1) C 5 0.00334 1.06517 99. RY ( 2) C 5 0.00127 0.91319 100. RY ( 3) C 5 0.00089 0.82013 101. RY ( 4) C 5 0.00036 1.73578 102. RY ( 5) C 5 0.00017 1.92477 103. RY ( 6) C 5 0.00014 1.98541 104. RY ( 7) C 5 0.00008 2.10100 105. RY ( 8) C 5 0.00003 1.97933 106. RY ( 9) C 5 0.00001 1.91518 107. RY (10) C 5 0.00000 3.76548 108. RY ( 1) C 6 0.00390 1.07769 109. RY ( 2) C 6 0.00130 1.02215 110. RY ( 3) C 6 0.00068 0.80179 111. RY ( 4) C 6 0.00035 1.72148 112. RY ( 5) C 6 0.00018 1.87370 113. RY ( 6) C 6 0.00008 2.06682 114. RY ( 7) C 6 0.00005 2.20400 115. RY ( 8) C 6 0.00002 1.91411 116. RY ( 9) C 6 0.00000 3.05948 117. RY (10) C 6 0.00000 2.49226 118. RY ( 1) H 7 0.00101 0.63891 119. RY ( 1) H 8 0.00190 0.66068 120. RY ( 1) H 9 0.00213 0.66041 121. RY ( 1) H 10 0.00129 0.64322 122. RY ( 1) H 11 0.00257 0.65811 123. RY ( 1) H 12 0.00091 0.60641 124. RY ( 1) H 13 0.00369 0.61377 125. RY ( 1)Br 14 0.00145 0.56612 126. RY ( 2)Br 14 0.00072 0.55571 127. RY ( 3)Br 14 0.00052 0.55315 128. RY ( 4)Br 14 0.00027 0.64589 129. RY ( 5)Br 14 0.00013 0.54159 130. RY ( 6)Br 14 0.00006 0.98302 131. RY ( 7)Br 14 0.00004 0.59410 132. RY ( 8)Br 14 0.00002 2.99076 133. RY ( 9)Br 14 0.00001 1.09486 134. RY (10)Br 14 0.00000 2.54600 135. RY (11)Br 14 0.00000 30.74508 136. RY (12)Br 14 0.00000 46.89853 137. RY ( 1) H 15 0.00267 0.66597 138. RY ( 1) H 16 0.00150 0.64535 ------------------------------- Total Lewis 81.55331 ( 99.4553%) Valence non-Lewis 0.36596 ( 0.4463%) Rydberg non-Lewis 0.08073 ( 0.0984%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 2 14 3 END BOND S 1 2 S 1 6 S 1 15 S 1 16 S 2 3 S 2 13 S 2 14 S 3 4 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2633349 words of 99930434 available 19 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 19 bonding pattern(s); 3 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 8.77 kcal/mol for reference 2 Delocalization list threshold set to 7.65 kcal/mol for reference 3 Reference 1: rho*=0.44669, f(w)=0.86395 converged after 51 iterations Reference 2: rho*=1.09093, f(w)=0.84765 converged after 14 iterations Reference 3: rho*=1.07259, f(w)=0.85099 converged after 15 iterations Multi-ref( 3): D(W)=0.03299, F(W)=0.00035 converged after 237 iterations 2 reference structures have low weight (<35.0% of 77.8%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.44669 0.01367 0.86395 0.90726 0.90726 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 1 2. C 1 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 3. O 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 1 0 0 0 0 0 1 1 0 0 0 0 5. C 0 0 0 1 0 1 0 0 1 1 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. Br 0 1 0 0 0 0 0 0 0 0 0 0 0 3 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 80.02 2 1.58 ( C 2- O 3), C 2-Br 14, O 3, (Br 14) 3 1.32 C 2- O 3, ( C 2-Br 14), ( O 3), Br 14 4 (2) 1.16 C 2- O 3, ( C 2- H 13), ( O 3), H 13 5 (2) 1.12 O 3- C 4, ( C 4- H 11), ( O 3), H 11 6 1.02 ( C 1- C 2), C 2- O 3, C 1, ( O 3) 7 (2) 0.93 O 3- C 4, ( C 4- C 5), ( O 3), C 5 8 0.84 C 1- C 2, ( C 1- C 6), ( C 2-Br 14), Br 14 9 0.69 ( O 3- C 4), C 4- C 5, ( C 5- H 10), O 3 10 0.69 C 2- O 3, ( C 2-Br 14), ( O 3- C 4), Br 14 11 0.52 C 2- O 3, ( C 2-Br 14), ( O 3- C 4), C 4 12 0.50 C 1- C 6, ( C 1- H 16), ( C 5- C 6), C 5 13 0.48 C 1- C 2, ( C 1- H 15), ( C 2- H 13), H 15 14 0.48 ( C 1- C 6), C 5- C 6, ( C 5- H 10), C 1 15 0.47 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 16 0.45 C 1- C 2, ( C 1- H 15), ( C 2- H 13), H 13 17 0.45 C 4- C 5, ( C 4- H 11), ( C 5- H 9), H 9 18 0.44 C 1- C 6, ( C 1- H 15), ( C 6- H 8), H 8 19 0.42 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 8 20 0.41 C 1- C 2, ( C 1- H 16), ( C 2- O 3), O 3 21 0.40 C 4- C 5, ( C 4- H 11), ( C 5- H 9), H 11 22 0.40 C 4- C 5, ( C 4- H 12), ( C 5- C 6), H 12 23 0.38 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 9 24 0.38 C 1- C 2, ( C 1- C 6), ( C 2-Br 14), C 6 25 0.38 ( C 1- C 2), C 2-Br 14, C 1, (Br 14) 26 0.37 C 4- C 5, ( C 4- H 12), ( C 5- C 6), C 6 27 0.37 ( C 2- H 13), C 2-Br 14, H 13, (Br 14) 28 0.37 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 29 0.36 C 1- C 6, ( C 1- H 15), ( C 6- H 8), H 15 30 0.35 C 1- C 2, ( C 1- H 16), ( C 2- O 3), H 16 31 0.35 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 32 0.35 ( C 1- C 6), C 5- C 6, ( C 5- H 10), H 10 33 0.34 O 3- C 4, ( C 4- H 12), ( O 3), H 12 34 0.32 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 35 0.31 ( O 3- C 4), C 4- C 5, ( C 5- H 10), H 10 36 0.29 ( C 2- O 3), O 3- C 4, ( C 4- H 12), C 2 37 0.28 C 1- C 6, ( C 1- H 16), ( C 5- C 6), H 16 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0188 1.0071 0.0000 0.0000 0.0000 1.0036 0.0000 0.0000 0.0000 c --- 0.9689 0.0000 0.0000 0.0000 0.9729 0.0000 0.0000 0.0000 i --- 0.0382 0.0000 0.0000 0.0000 0.0307 0.0000 0.0000 0.0000 2. C t 1.0071 0.0076 1.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9689 --- 0.6448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0382 --- 0.3759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. O t 0.0000 1.0207 1.9678 1.0048 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6448 --- 0.6273 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3759 --- 0.3775 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0048 0.0089 1.0098 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6273 --- 0.9736 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3775 --- 0.0362 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0098 0.0144 1.0078 0.0000 0.0000 0.9835 c 0.0000 0.0000 0.0000 0.9736 --- 0.9841 0.0000 0.0000 0.7435 i 0.0000 0.0000 0.0000 0.0362 --- 0.0237 0.0000 0.0000 0.2400 6. C t 1.0036 0.0000 0.0000 0.0000 1.0078 0.0075 0.9849 0.9839 0.0000 c 0.9729 0.0000 0.0000 0.0000 0.9841 --- 0.7371 0.7526 0.0000 i 0.0307 0.0000 0.0000 0.0000 0.0237 --- 0.2478 0.2313 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9849 0.0068 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7371 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2478 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9839 0.0000 0.0086 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7526 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2313 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9835 0.0000 0.0000 0.0000 0.0083 c 0.0000 0.0000 0.0000 0.0000 0.7435 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.2400 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9817 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7406 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2411 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9803 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7695 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2108 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7467 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2393 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. Br t 0.0000 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2513 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9826 0.9845 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7314 0.7321 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2513 0.2524 2. C t 0.0000 0.0000 0.0000 0.9753 0.9858 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7326 0.9022 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2427 0.0836 0.0000 0.0000 3. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9803 0.9860 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7695 0.7467 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2108 0.2393 0.0000 0.0000 0.0000 0.0000 5. C t 0.9817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0074 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 14. Br t 0.0000 0.0000 0.0000 0.0000 3.0052 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9778 3.4052 0.5725 2. C 3.9889 3.2486 0.7403 3. O 2.0255 1.2721 0.7534 4. C 3.9810 3.1171 0.8639 5. C 3.9828 3.4417 0.5411 6. C 3.9802 3.4467 0.5335 7. H 0.9849 0.7371 0.2478 8. H 0.9839 0.7526 0.2313 9. H 0.9835 0.7435 0.2400 10. H 0.9817 0.7406 0.2411 11. H 0.9803 0.7695 0.2108 12. H 0.9860 0.7467 0.2393 13. H 0.9753 0.7326 0.2427 14. Br 0.9858 0.9022 0.0836 15. H 0.9826 0.7314 0.2513 16. H 0.9845 0.7321 0.2524 $NRTSTR STR ! Wgt = 80.02% LONE 3 2 14 3 END BOND S 1 2 S 1 6 S 1 15 S 1 16 S 2 3 S 2 13 S 2 14 S 3 4 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 END END $END Maximum scratch memory used by NBO was 3090987 words (23.58 MB) Maximum scratch memory used by G09NBO was 107034 words (0.82 MB) Read Unf file /scratch/webmo-13362/153727/Gau-8793.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H9OBr eq C1 NAtoms= 16 NBasis= 138 NBsUse= 138 ICharg= 0 Multip= 1 NE= 82 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= 16 LenBuf= 4000 N= 16 0 0 0 0 Recovered energy= -2842.87691843 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C5H9Br1O1\BESSELMAN\16-Sep-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C5H9OBr eq C1\\0,1\C\C,1,1.522970647\O,2,1.400716515,1,112.2252009\ C,3,1.435281461,2,111.6041987,1,62.45374744,0\C,4,1.528753493,3,111.25 72347,2,-60.98801568,0\C,1,1.541557766,2,109.0943814,3,-57.43259879,0\ H,6,1.09608594,1,109.9339016,2,174.4607723,0\H,6,1.099597458,1,109.412 8045,2,-68.72641969,0\H,5,1.097390653,6,109.8712803,1,68.16362209,0\H, 5,1.097279169,6,111.0208597,1,-173.1376866,0\H,4,1.103201791,3,109.482 43,2,61.34076418,0\H,4,1.092997736,3,105.2014254,2,177.3715261,0\H,2,1 .098455456,1,111.7896315,6,67.92182555,0\Br,2,1.982626989,1,110.524779 9,6,-176.498884,0\H,1,1.095971589,2,108.2418494,3,62.58152166,0\H,1,1. 094969289,2,109.9751852,3,-179.8549215,0\\Version=EM64L-G09RevD.01\Sta te=1-A\HF=-2842.8769184\RMSD=3.262e-09\Dipole=0.3693301,1.0602888,-0.7 518139\Quadrupole=0.1480151,0.6680534,-0.8160685,1.0367737,-0.3659424, 0.3051901\PG=C01 [X(C5H9Br1O1)]\\@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 1 minutes 26.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 16 11:09:02 2017.