Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379091/Gau-10083.inp" -scrdir="/scratch/webmo-13362/379091/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10084. 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 21-May-2019 ****************************************** %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; ------------------------- C4H9OBr 4-bromo-1-butanol ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 3 A5 2 D4 0 H 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 D8 0 H 2 B11 1 A10 3 D9 0 Br 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.52094 B2 1.53683 B3 1.52447 B4 1.42279 B5 0.96901 B6 1.1029 B7 1.1029 B8 1.09764 B9 1.09764 B10 1.09694 B11 1.09694 B12 1.98385 B13 1.0907 B14 1.0907 A1 111.2373 A2 112.47527 A3 107.6443 A4 107.98255 A5 109.71685 A6 109.71685 A7 110.36703 A8 110.36703 A9 109.18403 A10 109.18403 A11 111.54852 A12 112.45639 A13 112.45639 D1 180. D2 180. D3 180. D4 -58.78895 D5 58.78895 D6 -58.87837 D7 58.87837 D8 121.83116 D9 -121.83116 D10 180. D11 62.08447 D12 -62.08447 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 1.520936 3 6 0 1.432461 0.000000 2.077624 4 6 0 1.465398 0.000000 3.601743 5 8 0 2.830255 0.000000 4.003606 6 1 0 2.856909 0.000000 4.972248 7 1 0 0.935554 0.887970 3.985368 8 1 0 0.935554 -0.887970 3.985368 9 1 0 1.981186 -0.880912 1.720267 10 1 0 1.981186 0.880912 1.720267 11 1 0 -0.546419 0.880215 1.881395 12 1 0 -0.546419 -0.880215 1.881395 13 35 0 -1.845196 0.000000 -0.728648 14 1 0 0.471912 -0.890702 -0.416626 15 1 0 0.471912 0.890702 -0.416626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520936 0.000000 3 C 2.523582 1.536830 0.000000 4 C 3.888437 2.545024 1.524475 0.000000 5 O 4.902979 3.764837 2.379755 1.422790 0.000000 6 H 5.734560 4.480344 3.226128 1.953097 0.969008 7 H 4.188903 2.781579 2.162150 1.102902 2.092538 8 H 4.188903 2.781579 2.162150 1.102902 2.092538 9 H 2.767747 2.177346 1.097638 2.140560 2.590476 10 H 2.767747 2.177346 1.097638 2.140560 2.590476 11 H 2.147789 1.096943 2.174685 2.789585 4.084176 12 H 2.147789 1.096943 2.174685 2.789585 4.084176 13 Br 1.983854 2.909532 4.314881 5.450900 6.652373 14 H 1.090701 2.184078 2.817319 4.234106 5.088574 15 H 1.090701 2.184078 2.817319 4.234106 5.088574 6 7 8 9 10 6 H 0.000000 7 H 2.335386 0.000000 8 H 2.335386 1.775940 0.000000 9 H 3.481132 3.058263 2.494810 0.000000 10 H 3.481132 2.494810 3.058263 1.761824 0.000000 11 H 4.680897 2.573521 3.122407 3.084853 2.532736 12 H 4.680897 3.122407 2.573521 2.532736 3.084853 13 Br 7.389858 5.544638 5.544638 4.627568 4.627568 14 H 5.959994 4.770345 4.426344 2.616164 3.159562 15 H 5.959994 4.426344 4.770345 3.159562 2.616164 11 12 13 14 15 11 H 0.000000 12 H 1.760430 0.000000 13 Br 3.045311 3.045311 0.000000 14 H 3.074743 2.513564 2.501938 0.000000 15 H 2.513564 3.074743 2.501938 1.781404 0.000000 Stoichiometry C4H9BrO Framework group CS[SG(C4HBrO),X(H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494694 -0.790516 0.000000 2 6 0 0.000000 0.647720 0.000000 3 6 0 -1.173506 1.640056 0.000000 4 6 0 -0.708922 3.092015 0.000000 5 8 0 -1.868858 3.915956 0.000000 6 1 0 -1.579006 4.840598 0.000000 7 1 0 -0.083112 3.282446 0.887970 8 1 0 -0.083112 3.282446 -0.887970 9 1 0 -1.808627 1.480606 -0.880912 10 1 0 -1.808627 1.480606 0.880912 11 1 0 0.633950 0.810853 0.880215 12 1 0 0.633950 0.810853 -0.880215 13 35 0 1.013174 -2.079706 0.000000 14 1 0 -1.076456 -1.030996 -0.890702 15 1 0 -1.076456 -1.030996 0.890702 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4277327 0.5345408 0.5233973 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.5484671660D+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 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 **** There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 383.3682754906 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 123 RedAO= T EigKep= 1.06D-03 NBF= 87 36 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 87 36 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2804.76546240 A.U. after 14 cycles NFock= 14 Conv=0.27D-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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.89093 -61.85355 -56.37427 -56.37059 -56.37051 Alpha occ. eigenvalues -- -19.14679 -10.24278 -10.23742 -10.20051 -10.19175 Alpha occ. eigenvalues -- -8.56521 -6.51894 -6.50647 -6.50633 -2.63460 Alpha occ. eigenvalues -- -2.63115 -2.63103 -2.62108 -2.62108 -1.01896 Alpha occ. eigenvalues -- -0.82391 -0.77075 -0.70188 -0.62250 -0.59528 Alpha occ. eigenvalues -- -0.51405 -0.49711 -0.45699 -0.43154 -0.40907 Alpha occ. eigenvalues -- -0.39125 -0.37594 -0.34562 -0.34553 -0.32993 Alpha occ. eigenvalues -- -0.27147 -0.26860 -0.26792 Alpha virt. eigenvalues -- 0.00378 0.06973 0.08758 0.11490 0.11571 Alpha virt. eigenvalues -- 0.14384 0.16345 0.17012 0.18524 0.18857 Alpha virt. eigenvalues -- 0.19635 0.22378 0.24732 0.25837 0.30376 Alpha virt. eigenvalues -- 0.44026 0.45124 0.45218 0.47176 0.48401 Alpha virt. eigenvalues -- 0.49926 0.51982 0.52638 0.55606 0.55803 Alpha virt. eigenvalues -- 0.58776 0.62296 0.62325 0.67146 0.69569 Alpha virt. eigenvalues -- 0.75496 0.76497 0.78934 0.80925 0.81867 Alpha virt. eigenvalues -- 0.82887 0.88097 0.88650 0.90567 0.90705 Alpha virt. eigenvalues -- 0.93225 0.94342 0.96122 0.99250 0.99482 Alpha virt. eigenvalues -- 1.07345 1.18178 1.22332 1.32910 1.40541 Alpha virt. eigenvalues -- 1.44876 1.45543 1.54909 1.55054 1.58383 Alpha virt. eigenvalues -- 1.73054 1.73784 1.77026 1.87314 1.89523 Alpha virt. eigenvalues -- 1.90380 1.92845 1.98376 1.99906 2.01836 Alpha virt. eigenvalues -- 2.07101 2.17223 2.19349 2.25625 2.31238 Alpha virt. eigenvalues -- 2.38657 2.43616 2.43787 2.46960 2.57623 Alpha virt. eigenvalues -- 2.62214 2.77920 2.88022 3.75655 4.11274 Alpha virt. eigenvalues -- 4.23492 4.35588 4.51324 8.62372 72.83627 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.89093 -61.85355 -56.37427 -56.37059 -56.37051 1 1 C 1S 0.00002 0.00019 0.00034 -0.00001 0.00000 2 2S 0.00015 0.00129 0.00256 -0.00009 0.00000 3 2PX -0.00022 -0.00187 -0.00002 -0.00012 0.00000 4 2PY 0.00017 0.00151 -0.00013 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2S 0.12590 78 7 H 1S 0.53783 79 2S 0.34147 80 8 H 1S 0.53783 81 2S 0.34147 82 9 H 1S 0.52835 83 2S 0.32076 84 10 H 1S 0.52835 85 2S 0.32076 86 11 H 1S 0.52847 87 2S 0.31511 88 12 H 1S 0.52847 89 2S 0.31511 90 13 Br 1S 2.00259 91 2S 2.18299 92 3S 0.74291 93 4S 1.67264 94 5S 1.17856 95 6S 0.84762 96 7PX 1.99695 97 7PY 1.99703 98 7PZ 1.99745 99 8PX 1.99241 100 8PY 1.99289 101 8PZ 1.99420 102 9PX 0.86391 103 9PY 0.91817 104 9PZ 1.04039 105 10PX 0.66034 106 10PY 0.74478 107 10PZ 0.94916 108 11XX 1.05462 109 11YY 1.05450 110 11ZZ 1.05477 111 11XY 1.99051 112 11XZ 1.99079 113 11YZ 1.99082 114 12XX 0.07571 115 12YY 0.06755 116 12ZZ 0.04699 117 12XY 0.02836 118 12XZ 0.01497 119 12YZ 0.01197 120 14 H 1S 0.52869 121 2S 0.28319 122 15 H 1S 0.52869 123 2S 0.28319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059401 0.354960 -0.034212 0.002869 -0.000033 0.000003 2 C 0.354960 5.058230 0.318546 -0.029369 0.002280 -0.000277 3 C -0.034212 0.318546 5.074345 0.377652 -0.051365 0.006770 4 C 0.002869 -0.029369 0.377652 4.796242 0.252290 -0.021483 5 O -0.000033 0.002280 -0.051365 0.252290 8.253122 0.231609 6 H 0.000003 -0.000277 0.006770 -0.021483 0.231609 0.398160 7 H -0.000066 -0.000523 -0.043020 0.363305 -0.038702 -0.003917 8 H -0.000066 -0.000523 -0.043020 0.363305 -0.038702 -0.003917 9 H -0.003444 -0.034946 0.368650 -0.035362 0.003865 -0.000124 10 H -0.003444 -0.034946 0.368650 -0.035362 0.003865 -0.000124 11 H -0.038904 0.376128 -0.035814 -0.003771 -0.000008 0.000001 12 H -0.038904 0.376128 -0.035814 -0.003771 -0.000008 0.000001 13 Br 0.252243 -0.048893 0.004263 -0.000110 0.000000 0.000000 14 H 0.369299 -0.036390 -0.002102 -0.000041 0.000000 0.000000 15 H 0.369299 -0.036390 -0.002102 -0.000041 0.000000 0.000000 7 8 9 10 11 12 1 C -0.000066 -0.000066 -0.003444 -0.003444 -0.038904 -0.038904 2 C -0.000523 -0.000523 -0.034946 -0.034946 0.376128 0.376128 3 C -0.043020 -0.043020 0.368650 0.368650 -0.035814 -0.035814 4 C 0.363305 0.363305 -0.035362 -0.035362 -0.003771 -0.003771 5 O -0.038702 -0.038702 0.003865 0.003865 -0.000008 -0.000008 6 H -0.003917 -0.003917 -0.000124 -0.000124 0.000001 0.000001 7 H 0.659372 -0.060085 0.006680 -0.008164 0.005011 -0.000604 8 H -0.060085 0.659372 -0.008164 0.006680 -0.000604 0.005011 9 H 0.006680 -0.008164 0.586340 -0.038411 0.005254 -0.004982 10 H -0.008164 0.006680 -0.038411 0.586340 -0.004982 0.005254 11 H 0.005011 -0.000604 0.005254 -0.004982 0.576986 -0.037163 12 H -0.000604 0.005011 -0.004982 0.005254 -0.037163 0.576986 13 Br 0.000002 0.000002 -0.000012 -0.000012 0.001554 0.001554 14 H 0.000002 0.000009 0.004154 -0.000384 0.005355 -0.005458 15 H 0.000009 0.000002 -0.000384 0.004154 -0.005458 0.005355 13 14 15 1 C 0.252243 0.369299 0.369299 2 C -0.048893 -0.036390 -0.036390 3 C 0.004263 -0.002102 -0.002102 4 C -0.000110 -0.000041 -0.000041 5 O 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.000002 0.000002 0.000009 8 H 0.000002 0.000009 0.000002 9 H -0.000012 0.004154 -0.000384 10 H -0.000012 -0.000384 0.004154 11 H 0.001554 0.005355 -0.005458 12 H 0.001554 -0.005458 0.005355 13 Br 35.024319 -0.039182 -0.039182 14 H -0.039182 0.552684 -0.036071 15 H -0.039182 -0.036071 0.552684 Mulliken charges: 1 1 C -0.289001 2 C -0.264015 3 C -0.271426 4 C -0.026352 5 O -0.618212 6 H 0.393297 7 H 0.120701 8 H 0.120701 9 H 0.150887 10 H 0.150887 11 H 0.156416 12 H 0.156416 13 Br -0.156547 14 H 0.188124 15 H 0.188124 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087247 2 C 0.048816 3 C 0.030348 4 C 0.215051 5 O -0.224915 13 Br -0.156547 Electronic spatial extent (au): = 1903.1443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1473 Y= 2.3184 Z= 0.0000 Tot= 2.3231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8480 YY= -45.2728 ZZ= -49.9785 XY= 5.9186 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8149 YY= 4.7603 ZZ= 0.0546 XY= 5.9186 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.4822 YYY= 23.3105 ZZZ= 0.0000 XYY= 14.2678 XXY= -33.4664 XXZ= 0.0000 XZZ= 6.6807 YZZ= -15.3331 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -417.8754 YYYY= -1223.4829 ZZZZ= -78.5265 XXXY= 344.9324 XXXZ= 0.0000 YYYX= 274.5381 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -374.9373 XXZZ= -78.4379 YYZZ= -290.5185 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 107.9564 N-N= 3.833682754906D+02 E-N=-7.443119556440D+03 KE= 2.786913745582D+03 Symmetry A' KE= 2.397181318040D+03 Symmetry A" KE= 3.897324275411D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.890928 583.630060 2 O -61.853550 119.606783 3 O -56.374269 117.128275 4 O -56.370587 117.146550 5 O -56.370513 117.148445 6 O -19.146792 29.028869 7 O -10.242778 15.886588 8 O -10.237422 15.887341 9 O -10.200510 15.884644 10 O -10.191753 15.884413 11 O -8.565214 27.623710 12 O -6.518937 26.130612 13 O -6.506475 26.149396 14 O -6.506328 26.150382 15 O -2.634597 21.385434 16 O -2.631146 21.395960 17 O -2.631027 21.396324 18 O -2.621083 21.404256 19 O -2.621081 21.403993 20 O -1.018965 2.498853 21 O -0.823915 1.706797 22 O -0.770745 2.307153 23 O -0.701884 2.378619 24 O -0.622501 1.869987 25 O -0.595277 1.242140 26 O -0.514051 1.635698 27 O -0.497108 0.891879 28 O -0.456990 1.056753 29 O -0.431538 1.412384 30 O -0.409067 1.600311 31 O -0.391251 1.182754 32 O -0.375943 1.683997 33 O -0.345617 1.749876 34 O -0.345527 1.100567 35 O -0.329933 1.908531 36 O -0.271468 2.155292 37 O -0.268600 2.423684 38 O -0.267917 2.379562 39 V 0.003784 2.273834 40 V 0.069731 1.207115 41 V 0.087580 1.000146 42 V 0.114899 0.868092 43 V 0.115710 1.122637 44 V 0.143841 1.098108 45 V 0.163451 0.973294 46 V 0.170115 1.281516 47 V 0.185243 1.000667 48 V 0.188574 1.494783 49 V 0.196350 1.056342 50 V 0.223776 1.439438 51 V 0.247320 1.870504 52 V 0.258371 1.811840 53 V 0.303756 1.815700 54 V 0.440263 1.937481 55 V 0.451241 2.108599 56 V 0.452183 1.934930 57 V 0.471765 2.623181 58 V 0.484012 2.063588 59 V 0.499263 2.351421 60 V 0.519821 3.282024 61 V 0.526381 3.084112 62 V 0.556058 1.706172 63 V 0.558034 2.570622 64 V 0.587761 2.194731 65 V 0.622959 2.014886 66 V 0.623249 2.556547 67 V 0.671456 2.541686 68 V 0.695693 2.358256 69 V 0.754957 2.462815 70 V 0.764967 2.471866 71 V 0.789338 2.638160 72 V 0.809250 2.756049 73 V 0.818671 2.751104 74 V 0.828868 2.588830 75 V 0.880973 2.595030 76 V 0.886499 2.701661 77 V 0.905670 2.732569 78 V 0.907055 2.469983 79 V 0.932255 2.642937 80 V 0.943418 2.722827 81 V 0.961224 2.627590 82 V 0.992501 2.973820 83 V 0.994816 3.052765 84 V 1.073455 2.483113 85 V 1.181784 2.348706 86 V 1.223321 2.826899 87 V 1.329102 2.546734 88 V 1.405407 2.602778 89 V 1.448760 2.691308 90 V 1.455430 2.632703 91 V 1.549092 2.916238 92 V 1.550537 3.066011 93 V 1.583825 5.705344 94 V 1.730537 2.824975 95 V 1.737838 3.063067 96 V 1.770262 2.903093 97 V 1.873138 3.086793 98 V 1.895232 3.303941 99 V 1.903797 3.121388 100 V 1.928445 3.316908 101 V 1.983760 3.415863 102 V 1.999060 3.259634 103 V 2.018364 3.412222 104 V 2.071007 3.792097 105 V 2.172232 3.506151 106 V 2.193495 3.645139 107 V 2.256251 3.623773 108 V 2.312385 3.638965 109 V 2.386574 3.766622 110 V 2.436162 3.761796 111 V 2.437866 3.788952 112 V 2.469599 3.853650 113 V 2.576233 4.192575 114 V 2.622145 4.260911 115 V 2.779199 4.345981 116 V 2.880218 4.581750 117 V 3.756548 10.355017 118 V 4.112739 10.208499 119 V 4.234919 10.291063 120 V 4.355885 10.319114 121 V 4.513241 10.453698 122 V 8.623715 33.268974 123 V 72.836267 336.004663 Total kinetic energy from orbitals= 2.786913745582D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379091/Gau-10084.EIn" output file "/scratch/webmo-13362/379091/Gau-10084.EOu" message file "/scratch/webmo-13362/379091/Gau-10084.EMs" fchk file "/scratch/webmo-13362/379091/Gau-10084.EFC" mat. el file "/scratch/webmo-13362/379091/Gau-10084.EUF" Writing Wrt12E file "/scratch/webmo-13362/379091/Gau-10084.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 7626 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: C4H9OBr 4-bromo-1-butanol NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.24274 2 C 1 s Val( 2s) 1.13066 -0.25930 3 C 1 s Ryd( 3s) 0.00080 1.22672 4 C 1 s Ryd( 4s) 0.00002 4.18862 5 C 1 px Val( 2p) 1.04741 -0.13442 6 C 1 px Ryd( 3p) 0.00250 0.66877 7 C 1 py Val( 2p) 1.00965 -0.11033 8 C 1 py Ryd( 3p) 0.00299 0.61319 9 C 1 pz Val( 2p) 1.27407 -0.11884 10 C 1 pz Ryd( 3p) 0.00233 0.69949 11 C 1 dxy Ryd( 3d) 0.00143 1.98219 12 C 1 dxz Ryd( 3d) 0.00174 2.09661 13 C 1 dyz Ryd( 3d) 0.00062 1.83638 14 C 1 dx2y2 Ryd( 3d) 0.00083 1.97193 15 C 1 dz2 Ryd( 3d) 0.00120 1.99955 16 C 2 s Cor( 1s) 1.99999 -10.20047 17 C 2 s Val( 2s) 1.04614 -0.17985 18 C 2 s Ryd( 3s) 0.00104 1.37692 19 C 2 s Ryd( 4s) 0.00005 4.29634 20 C 2 px Val( 2p) 1.14391 -0.07740 21 C 2 px Ryd( 3p) 0.00164 0.61866 22 C 2 py Val( 2p) 1.02672 -0.06665 23 C 2 py Ryd( 3p) 0.00216 0.67646 24 C 2 pz Val( 2p) 1.25625 -0.09690 25 C 2 pz Ryd( 3p) 0.00376 0.82557 26 C 2 dxy Ryd( 3d) 0.00077 2.18524 27 C 2 dxz Ryd( 3d) 0.00166 2.16267 28 C 2 dyz Ryd( 3d) 0.00023 1.87254 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.04149 30 C 2 dz2 Ryd( 3d) 0.00087 2.10179 31 C 3 s Cor( 1s) 1.99999 -10.19171 32 C 3 s Val( 2s) 1.05193 -0.17496 33 C 3 s Ryd( 3s) 0.00103 1.37487 34 C 3 s Ryd( 4s) 0.00004 4.31152 35 C 3 px Val( 2p) 1.13382 -0.06835 36 C 3 px Ryd( 3p) 0.00204 0.64791 37 C 3 py Val( 2p) 1.03562 -0.05802 38 C 3 py Ryd( 3p) 0.00275 0.70846 39 C 3 pz Val( 2p) 1.25078 -0.08986 40 C 3 pz Ryd( 3p) 0.00302 0.82218 41 C 3 dxy Ryd( 3d) 0.00067 2.18630 42 C 3 dxz Ryd( 3d) 0.00164 2.17164 43 C 3 dyz Ryd( 3d) 0.00029 1.88371 44 C 3 dx2y2 Ryd( 3d) 0.00063 2.06173 45 C 3 dz2 Ryd( 3d) 0.00081 2.10910 46 C 4 s Cor( 1s) 1.99999 -10.23739 47 C 4 s Val( 2s) 1.02497 -0.18428 48 C 4 s Ryd( 3s) 0.00272 1.24858 49 C 4 s Ryd( 4s) 0.00006 4.27732 50 C 4 px Val( 2p) 0.90766 -0.05349 51 C 4 px Ryd( 3p) 0.00324 0.64257 52 C 4 py Val( 2p) 0.92859 -0.05699 53 C 4 py Ryd( 3p) 0.00092 0.59581 54 C 4 pz Val( 2p) 1.21165 -0.08825 55 C 4 pz Ryd( 3p) 0.00169 0.75644 56 C 4 dxy Ryd( 3d) 0.00140 2.17859 57 C 4 dxz Ryd( 3d) 0.00256 2.15825 58 C 4 dyz Ryd( 3d) 0.00070 1.88197 59 C 4 dx2y2 Ryd( 3d) 0.00127 2.13148 60 C 4 dz2 Ryd( 3d) 0.00097 2.12198 61 O 5 s Cor( 1s) 2.00000 -19.14675 62 O 5 s Val( 2s) 1.69362 -0.72568 63 O 5 s Ryd( 3s) 0.00125 1.62342 64 O 5 s Ryd( 4s) 0.00003 3.62755 65 O 5 px Val( 2p) 1.63658 -0.28442 66 O 5 px Ryd( 3p) 0.00099 1.07363 67 O 5 py Val( 2p) 1.44916 -0.26201 68 O 5 py Ryd( 3p) 0.00179 1.24531 69 O 5 pz Val( 2p) 1.96067 -0.28799 70 O 5 pz Ryd( 3p) 0.00198 1.02764 71 O 5 dxy Ryd( 3d) 0.00240 2.32879 72 O 5 dxz Ryd( 3d) 0.00187 1.93782 73 O 5 dyz Ryd( 3d) 0.00022 1.82337 74 O 5 dx2y2 Ryd( 3d) 0.00204 2.13572 75 O 5 dz2 Ryd( 3d) 0.00183 2.13452 76 H 6 s Val( 1s) 0.52439 0.14471 77 H 6 s Ryd( 2s) 0.00156 0.63976 78 H 7 s Val( 1s) 0.80407 0.07315 79 H 7 s Ryd( 2s) 0.00202 0.64832 80 H 8 s Val( 1s) 0.80407 0.07315 81 H 8 s Ryd( 2s) 0.00202 0.64832 82 H 9 s Val( 1s) 0.75771 0.09888 83 H 9 s Ryd( 2s) 0.00211 0.66677 84 H 10 s Val( 1s) 0.75771 0.09888 85 H 10 s Ryd( 2s) 0.00211 0.66677 86 H 11 s Val( 1s) 0.75332 0.09650 87 H 11 s Ryd( 2s) 0.00203 0.66151 88 H 12 s Val( 1s) 0.75332 0.09650 89 H 12 s Ryd( 2s) 0.00203 0.66151 90 Br 13 s Cor( 2s) 2.00000 -51.04846 91 Br 13 s Cor( 1s) 2.00000 -475.13616 92 Br 13 s Cor( 3s) 1.99993 -27.08870 93 Br 13 s Val( 4s) 1.89254 -0.70923 94 Br 13 s Ryd( 5s) 0.00218 0.46071 95 Br 13 s Ryd( 6s) 0.00002 2.10835 96 Br 13 s Ryd( 7s) 0.00000 42.35690 97 Br 13 s Ryd( 8s) 0.00000 38.47824 98 Br 13 px Cor( 2p) 2.00000 -23.72551 99 Br 13 px Cor( 3p) 1.99999 -39.16067 100 Br 13 px Val( 4p) 1.50978 -0.24217 101 Br 13 px Ryd( 5p) 0.00201 0.55256 102 Br 13 py Cor( 2p) 2.00000 -23.72365 103 Br 13 py Cor( 3p) 1.99999 -39.15982 104 Br 13 py Val( 4p) 1.64663 -0.25095 105 Br 13 py Ryd( 5p) 0.00167 0.59632 106 Br 13 pz Cor( 2p) 2.00000 -23.71900 107 Br 13 pz Cor( 3p) 2.00000 -39.15774 108 Br 13 pz Val( 4p) 1.98620 -0.27170 109 Br 13 pz Ryd( 5p) 0.00090 0.55135 110 Br 13 dxy Cor( 3d) 1.99999 -2.63127 111 Br 13 dxy Ryd( 4d) 0.00328 0.89081 112 Br 13 dxz Cor( 3d) 2.00000 -2.62693 113 Br 13 dxz Ryd( 4d) 0.00083 0.60965 114 Br 13 dyz Cor( 3d) 2.00000 -2.62520 115 Br 13 dyz Ryd( 4d) 0.00042 0.58001 116 Br 13 dx2y2 Cor( 3d) 2.00000 -2.63116 117 Br 13 dx2y2 Ryd( 4d) 0.00121 0.65559 118 Br 13 dz2 Cor( 3d) 2.00000 -2.62440 119 Br 13 dz2 Ryd( 4d) 0.00115 0.63225 120 H 14 s Val( 1s) 0.74479 0.09753 121 H 14 s Ryd( 2s) 0.00163 0.61779 122 H 15 s Val( 1s) 0.74479 0.09753 123 H 15 s Ryd( 2s) 0.00163 0.61779 Population inversion found on atom Br 13 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.47624 1.99999 4.46178 0.01447 6.47624 C 2 -0.48586 1.99999 4.47303 0.01283 6.48586 C 3 -0.48506 1.99999 4.47215 0.01292 6.48506 C 4 -0.08839 1.99999 4.07286 0.01553 6.08839 O 5 -0.75441 2.00000 6.74002 0.01439 8.75441 H 6 0.47405 0.00000 0.52439 0.00156 0.52595 H 7 0.19391 0.00000 0.80407 0.00202 0.80609 H 8 0.19391 0.00000 0.80407 0.00202 0.80609 H 9 0.24017 0.00000 0.75771 0.00211 0.75983 H 10 0.24017 0.00000 0.75771 0.00211 0.75983 H 11 0.24465 0.00000 0.75332 0.00203 0.75535 H 12 0.24465 0.00000 0.75332 0.00203 0.75535 Br 13 -0.04871 27.99988 7.03517 0.01366 35.04871 H 14 0.25358 0.00000 0.74479 0.00163 0.74642 H 15 0.25358 0.00000 0.74479 0.00163 0.74642 ==================================================================== * Total * 0.00000 37.99986 37.89918 0.10096 76.00000 Natural Population --------------------------------------------------------- Core 37.99986 ( 99.9996% of 38) Valence 37.89918 ( 99.7347% of 38) Natural Minimal Basis 75.89904 ( 99.8672% of 76) Natural Rydberg Basis 0.10096 ( 0.1328% of 76) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.13)2p( 3.33)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.05)2p( 3.43)3p( 0.01) C 3 [core]2s( 1.05)2p( 3.42)3p( 0.01) C 4 [core]2s( 1.02)2p( 3.05)3p( 0.01)3d( 0.01) O 5 [core]2s( 1.69)2p( 5.05)3d( 0.01) H 6 1s( 0.52) H 7 1s( 0.80) H 8 1s( 0.80) H 9 1s( 0.76) H 10 1s( 0.76) H 11 1s( 0.75) H 12 1s( 0.75) Br 13 [core]4s( 1.89)4p( 5.14)4d( 0.01) H 14 1s( 0.74) H 15 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 75.71487 0.28513 19 14 0 5 0 0 2 2 1.49 75.71487 0.28513 19 14 0 5 0 0 3 2 1.47 75.19456 0.80544 19 13 0 6 0 1 4 2 1.90 75.71487 0.28513 19 14 0 5 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 37.99986 (100.000% of 38) Valence Lewis 37.71501 ( 99.250% of 38) ================== ============================= Total Lewis 75.71487 ( 99.625% of 76) ----------------------------------------------------- Valence non-Lewis 0.22742 ( 0.299% of 76) Rydberg non-Lewis 0.05771 ( 0.076% of 76) ================== ============================= Total non-Lewis 0.28513 ( 0.375% of 76) ------------------------------------------------------- (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. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (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. (2.00000) CR ( 1) O 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1)Br 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 2)Br 13 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99993) CR ( 3)Br 13 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 9. (2.00000) CR ( 4)Br 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 5)Br 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 6)Br 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 7)Br 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13. (2.00000) CR ( 8)Br 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 ( 9)Br 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR (10)Br 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16. (2.00000) CR (11)Br 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR (12)Br 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR (13)Br 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 19. (2.00000) CR (14)Br 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 20. (1.98232) LP ( 1) O 5 s( 50.92%)p 0.96( 49.02%)d 0.00( 0.07%) 0.0000 0.7135 0.0131 -0.0009 -0.6744 0.0042 -0.1879 0.0056 0.0000 0.0000 -0.0130 0.0000 0.0000 -0.0210 0.0070 21. (1.96302) LP ( 2) O 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0130 0.0000 0.0304 0.0102 0.0000 0.0000 22. (1.99735) LP ( 1)Br 13 s( 88.50%)p 0.13( 11.50%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9407 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2828 -0.0043 0.0000 0.0000 0.1870 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 -0.0016 23. (1.98701) LP ( 2)Br 13 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0142 0.0000 0.0000 0.0000 -0.0099 0.0000 0.0102 0.0000 0.0000 0.0000 0.0000 24. (1.98106) LP ( 3)Br 13 s( 0.14%)p99.99( 99.84%)d 0.15( 0.02%) 0.0000 0.0000 0.0000 0.0368 -0.0011 0.0012 -0.0002 0.0000 0.0000 0.0000 0.6333 -0.0079 0.0000 0.0000 0.7728 -0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0139 0.0000 -0.0001 25. (1.99042) BD ( 1) C 1- C 2 ( 50.67%) 0.7118* C 1 s( 32.06%)p 2.12( 67.88%)d 0.00( 0.06%) 0.0000 0.5660 -0.0147 -0.0019 0.3129 0.0109 0.7620 0.0103 0.0000 0.0000 0.0143 0.0000 0.0000 -0.0146 -0.0117 ( 49.33%) 0.7023* C 2 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.06%) 0.0000 0.5178 -0.0174 -0.0014 -0.2676 0.0052 -0.8119 -0.0135 0.0000 0.0000 0.0136 0.0000 0.0000 -0.0160 -0.0121 26. (1.99018) BD ( 1) C 1-Br 13 ( 46.20%) 0.6797* C 1 s( 14.93%)p 5.69( 84.92%)d 0.01( 0.15%) 0.0000 0.3860 0.0172 0.0015 0.7159 -0.0262 -0.5797 0.0054 0.0000 0.0000 -0.0318 0.0000 0.0000 0.0057 -0.0209 ( 53.80%) 0.7335*Br 13 s( 11.50%)p 7.66( 88.09%)d 0.04( 0.41%) 0.0000 0.0000 0.0000 -0.3364 0.0430 -0.0001 -0.0001 0.0000 0.0000 0.0000 -0.7170 -0.0394 0.0000 0.0000 0.6035 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 0.0000 -0.0325 27. (1.99042) BD ( 1) C 1- H 14 ( 63.05%) 0.7940* C 1 s( 26.52%)p 2.77( 73.38%)d 0.00( 0.10%) 0.0000 0.5150 0.0008 0.0004 -0.4401 -0.0062 -0.2013 -0.0126 -0.7067 0.0032 0.0067 0.0228 0.0101 0.0049 0.0163 ( 36.95%) 0.6079* H 14 s(100.00%) 1.0000 0.0038 28. (1.99042) BD ( 1) C 1- H 15 ( 63.05%) 0.7940* C 1 s( 26.52%)p 2.77( 73.38%)d 0.00( 0.10%) 0.0000 0.5150 0.0008 0.0004 -0.4401 -0.0062 -0.2013 -0.0126 0.7067 -0.0032 0.0067 -0.0228 -0.0101 0.0049 0.0163 ( 36.95%) 0.6079* H 15 s(100.00%) 1.0000 0.0038 29. (1.97241) BD ( 1) C 2- C 3 ( 50.47%) 0.7104* C 2 s( 27.42%)p 2.64( 72.53%)d 0.00( 0.05%) 0.0000 0.5236 -0.0069 -0.0020 -0.6514 -0.0009 0.5486 0.0013 0.0000 0.0000 -0.0182 0.0000 0.0000 0.0060 -0.0123 ( 49.53%) 0.7038* C 3 s( 27.17%)p 2.68( 72.78%)d 0.00( 0.05%) 0.0000 0.5211 -0.0107 -0.0017 0.6493 0.0052 -0.5533 -0.0021 0.0000 0.0000 -0.0184 0.0000 0.0000 0.0051 -0.0116 30. (1.98125) BD ( 1) C 2- H 11 ( 62.44%) 0.7902* C 2 s( 22.89%)p 3.37( 77.03%)d 0.00( 0.09%) 0.0000 0.4783 0.0096 0.0015 0.5014 0.0078 0.1393 0.0005 0.7065 -0.0155 0.0034 0.0236 0.0054 0.0068 0.0149 ( 37.56%) 0.6128* H 11 s(100.00%) 1.0000 0.0034 31. (1.98125) BD ( 1) C 2- H 12 ( 62.44%) 0.7902* C 2 s( 22.89%)p 3.37( 77.03%)d 0.00( 0.09%) 0.0000 0.4783 0.0096 0.0015 0.5014 0.0078 0.1393 0.0005 -0.7065 0.0155 0.0034 -0.0236 -0.0054 0.0068 0.0149 ( 37.56%) 0.6128* H 12 s(100.00%) 1.0000 0.0034 32. (1.98313) BD ( 1) C 3- C 4 ( 50.84%) 0.7130* C 3 s( 26.98%)p 2.70( 72.96%)d 0.00( 0.05%) 0.0000 0.5193 -0.0138 -0.0013 0.2731 -0.0097 0.8092 0.0110 0.0000 0.0000 0.0127 0.0000 0.0000 -0.0155 -0.0118 ( 49.16%) 0.7011* C 4 s( 29.04%)p 2.44( 70.90%)d 0.00( 0.06%) 0.0000 0.5388 -0.0090 -0.0026 -0.2658 -0.0100 -0.7988 0.0074 0.0000 0.0000 0.0146 0.0000 0.0000 -0.0163 -0.0097 33. (1.98065) BD ( 1) C 3- H 9 ( 62.21%) 0.7887* C 3 s( 22.94%)p 3.35( 76.97%)d 0.00( 0.08%) 0.0000 0.4789 0.0095 0.0014 -0.5012 -0.0079 -0.1378 0.0028 -0.7065 0.0145 0.0035 0.0235 0.0059 0.0064 0.0144 ( 37.79%) 0.6147* H 9 s(100.00%) 1.0000 0.0035 34. (1.98065) BD ( 1) C 3- H 10 ( 62.21%) 0.7887* C 3 s( 22.94%)p 3.35( 76.97%)d 0.00( 0.08%) 0.0000 0.4789 0.0095 0.0014 -0.5012 -0.0079 -0.1378 0.0028 0.7065 -0.0145 0.0035 -0.0235 -0.0059 0.0064 0.0144 ( 37.79%) 0.6147* H 10 s(100.00%) 1.0000 0.0035 35. (1.99520) BD ( 1) C 4- O 5 ( 33.22%) 0.5764* C 4 s( 20.68%)p 3.83( 79.13%)d 0.01( 0.18%) 0.0000 0.4526 -0.0446 0.0028 -0.7054 -0.0328 0.5406 0.0219 0.0000 0.0000 -0.0356 0.0000 0.0000 0.0089 -0.0216 ( 66.78%) 0.8172* O 5 s( 29.55%)p 2.38( 70.31%)d 0.00( 0.14%) 0.0000 0.5435 -0.0086 0.0038 0.7020 0.0010 -0.4585 -0.0054 0.0000 0.0000 -0.0182 0.0000 0.0000 0.0217 -0.0248 36. (1.98952) BD ( 1) C 4- H 7 ( 60.43%) 0.7774* C 4 s( 25.21%)p 2.96( 74.69%)d 0.00( 0.10%) 0.0000 0.5018 0.0152 0.0005 0.4621 -0.0040 0.1845 0.0077 0.7065 -0.0122 0.0066 0.0254 0.0062 0.0071 0.0153 ( 39.57%) 0.6290* H 7 s(100.00%) 1.0000 0.0058 37. (1.98952) BD ( 1) C 4- H 8 ( 60.43%) 0.7774* C 4 s( 25.21%)p 2.96( 74.69%)d 0.00( 0.10%) 0.0000 0.5018 0.0152 0.0005 0.4621 -0.0040 0.1845 0.0077 -0.7065 0.0122 0.0066 -0.0254 -0.0062 0.0071 0.0153 ( 39.57%) 0.6290* H 8 s(100.00%) 1.0000 0.0058 38. (1.98923) BD ( 1) O 5- H 6 ( 73.82%) 0.8592* O 5 s( 19.52%)p 4.11( 80.28%)d 0.01( 0.20%) 0.0000 0.4414 -0.0196 -0.0022 0.2248 -0.0192 0.8667 0.0274 0.0000 0.0000 0.0330 0.0000 0.0000 -0.0164 -0.0246 ( 26.18%) 0.5116* H 6 s(100.00%) 1.0000 -0.0027 ---------------- non-Lewis ---------------------------------------------------- 39. (0.01525) BD*( 1) C 1- C 2 ( 49.33%) 0.7023* C 1 s( 32.06%)p 2.12( 67.88%)d 0.00( 0.06%) 0.0000 0.5660 -0.0147 -0.0019 0.3129 0.0109 0.7620 0.0103 0.0000 0.0000 0.0143 0.0000 0.0000 -0.0146 -0.0117 ( 50.67%) -0.7118* C 2 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.06%) 0.0000 0.5178 -0.0174 -0.0014 -0.2676 0.0052 -0.8119 -0.0135 0.0000 0.0000 0.0136 0.0000 0.0000 -0.0160 -0.0121 40. (0.02073) BD*( 1) C 1-Br 13 ( 53.80%) 0.7335* C 1 s( 14.93%)p 5.69( 84.92%)d 0.01( 0.15%) 0.0000 0.3860 0.0172 0.0015 0.7159 -0.0262 -0.5797 0.0054 0.0000 0.0000 -0.0318 0.0000 0.0000 0.0057 -0.0209 ( 46.20%) -0.6797*Br 13 s( 11.50%)p 7.66( 88.09%)d 0.04( 0.41%) 0.0000 0.0000 0.0000 -0.3364 0.0430 -0.0001 -0.0001 0.0000 0.0000 0.0000 -0.7170 -0.0394 0.0000 0.0000 0.6035 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 0.0000 -0.0325 41. (0.01467) BD*( 1) C 1- H 14 ( 36.95%) 0.6079* C 1 s( 26.52%)p 2.77( 73.38%)d 0.00( 0.10%) 0.0000 -0.5150 -0.0008 -0.0004 0.4401 0.0062 0.2013 0.0126 0.7067 -0.0032 -0.0067 -0.0228 -0.0101 -0.0049 -0.0163 ( 63.05%) -0.7940* H 14 s(100.00%) -1.0000 -0.0038 42. (0.01467) BD*( 1) C 1- H 15 ( 36.95%) 0.6079* C 1 s( 26.52%)p 2.77( 73.38%)d 0.00( 0.10%) 0.0000 -0.5150 -0.0008 -0.0004 0.4401 0.0062 0.2013 0.0126 -0.7067 0.0032 -0.0067 0.0228 0.0101 -0.0049 -0.0163 ( 63.05%) -0.7940* H 15 s(100.00%) -1.0000 -0.0038 43. (0.01436) BD*( 1) C 2- C 3 ( 49.53%) 0.7038* C 2 s( 27.42%)p 2.64( 72.53%)d 0.00( 0.05%) 0.0000 -0.5236 0.0069 0.0020 0.6514 0.0009 -0.5486 -0.0013 0.0000 0.0000 0.0182 0.0000 0.0000 -0.0060 0.0123 ( 50.47%) -0.7104* C 3 s( 27.17%)p 2.68( 72.78%)d 0.00( 0.05%) 0.0000 -0.5211 0.0107 0.0017 -0.6493 -0.0052 0.5533 0.0021 0.0000 0.0000 0.0184 0.0000 0.0000 -0.0051 0.0116 44. (0.01476) BD*( 1) C 2- H 11 ( 37.56%) 0.6128* C 2 s( 22.89%)p 3.37( 77.03%)d 0.00( 0.09%) 0.0000 -0.4783 -0.0096 -0.0015 -0.5014 -0.0078 -0.1393 -0.0005 -0.7065 0.0155 -0.0034 -0.0236 -0.0054 -0.0068 -0.0149 ( 62.44%) -0.7902* H 11 s(100.00%) -1.0000 -0.0034 45. (0.01476) BD*( 1) C 2- H 12 ( 37.56%) 0.6128* C 2 s( 22.89%)p 3.37( 77.03%)d 0.00( 0.09%) 0.0000 -0.4783 -0.0096 -0.0015 -0.5014 -0.0078 -0.1393 -0.0005 0.7065 -0.0155 -0.0034 0.0236 0.0054 -0.0068 -0.0149 ( 62.44%) -0.7902* H 12 s(100.00%) -1.0000 -0.0034 46. (0.01674) BD*( 1) C 3- C 4 ( 49.16%) 0.7011* C 3 s( 26.98%)p 2.70( 72.96%)d 0.00( 0.05%) 0.0000 -0.5193 0.0138 0.0013 -0.2731 0.0097 -0.8092 -0.0110 0.0000 0.0000 -0.0127 0.0000 0.0000 0.0155 0.0118 ( 50.84%) -0.7130* C 4 s( 29.04%)p 2.44( 70.90%)d 0.00( 0.06%) 0.0000 -0.5388 0.0090 0.0026 0.2658 0.0100 0.7988 -0.0074 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0163 0.0097 47. (0.01489) BD*( 1) C 3- H 9 ( 37.79%) 0.6147* C 3 s( 22.94%)p 3.35( 76.97%)d 0.00( 0.08%) 0.0000 -0.4789 -0.0095 -0.0014 0.5012 0.0079 0.1378 -0.0028 0.7065 -0.0145 -0.0035 -0.0235 -0.0059 -0.0064 -0.0144 ( 62.21%) -0.7887* H 9 s(100.00%) -1.0000 -0.0035 48. (0.01489) BD*( 1) C 3- H 10 ( 37.79%) 0.6147* C 3 s( 22.94%)p 3.35( 76.97%)d 0.00( 0.08%) 0.0000 -0.4789 -0.0095 -0.0014 0.5012 0.0079 0.1378 -0.0028 -0.7065 0.0145 -0.0035 0.0235 0.0059 -0.0064 -0.0144 ( 62.21%) -0.7887* H 10 s(100.00%) -1.0000 -0.0035 49. (0.01100) BD*( 1) C 4- O 5 ( 66.78%) 0.8172* C 4 s( 20.68%)p 3.83( 79.13%)d 0.01( 0.18%) 0.0000 0.4526 -0.0446 0.0028 -0.7054 -0.0328 0.5406 0.0219 0.0000 0.0000 -0.0356 0.0000 0.0000 0.0089 -0.0216 ( 33.22%) -0.5764* O 5 s( 29.55%)p 2.38( 70.31%)d 0.00( 0.14%) 0.0000 0.5435 -0.0086 0.0038 0.7020 0.0010 -0.4585 -0.0054 0.0000 0.0000 -0.0182 0.0000 0.0000 0.0217 -0.0248 50. (0.02786) BD*( 1) C 4- H 7 ( 39.57%) 0.6290* C 4 s( 25.21%)p 2.96( 74.69%)d 0.00( 0.10%) 0.0000 -0.5018 -0.0152 -0.0005 -0.4621 0.0040 -0.1845 -0.0077 -0.7065 0.0122 -0.0066 -0.0254 -0.0062 -0.0071 -0.0153 ( 60.43%) -0.7774* H 7 s(100.00%) -1.0000 -0.0058 51. (0.02786) BD*( 1) C 4- H 8 ( 39.57%) 0.6290* C 4 s( 25.21%)p 2.96( 74.69%)d 0.00( 0.10%) 0.0000 -0.5018 -0.0152 -0.0005 -0.4621 0.0040 -0.1845 -0.0077 0.7065 -0.0122 -0.0066 0.0254 0.0062 -0.0071 -0.0153 ( 60.43%) -0.7774* H 8 s(100.00%) -1.0000 -0.0058 52. (0.00499) BD*( 1) O 5- H 6 ( 26.18%) 0.5116* O 5 s( 19.52%)p 4.11( 80.28%)d 0.01( 0.20%) 0.0000 -0.4414 0.0196 0.0022 -0.2248 0.0192 -0.8667 -0.0274 0.0000 0.0000 -0.0330 0.0000 0.0000 0.0164 0.0246 ( 73.82%) -0.8592* H 6 s(100.00%) -1.0000 0.0027 53. (0.00323) RY ( 1) C 1 s( 1.08%)p75.51( 81.74%)d15.87( 17.18%) 0.0000 -0.0026 0.1035 -0.0103 0.0267 0.2007 0.0066 -0.8811 0.0000 0.0000 0.1917 0.0000 0.0000 0.3559 0.0916 54. (0.00269) RY ( 2) C 1 s( 0.00%)p 1.00( 85.18%)d 0.17( 14.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 0.9229 0.0000 -0.1343 0.3609 0.0000 0.0000 55. (0.00202) RY ( 3) C 1 s( 0.93%)p93.66( 87.26%)d12.68( 11.81%) 0.0000 -0.0092 0.0889 0.0364 -0.0137 -0.9168 0.0380 -0.1744 0.0000 0.0000 -0.2617 0.0000 0.0000 0.2159 -0.0551 56. (0.00050) RY ( 4) C 1 s( 0.00%)p 1.00( 1.26%)d78.35( 98.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0337 0.1071 0.0000 0.9893 0.0937 0.0000 0.0000 57. (0.00036) RY ( 5) C 1 s( 65.02%)p 0.15( 9.43%)d 0.39( 25.55%) 0.0000 0.0009 0.7927 -0.1477 0.0033 -0.0349 0.0095 0.3049 0.0000 0.0000 0.3899 0.0000 0.0000 0.2985 0.1197 58. (0.00009) RY ( 6) C 1 s( 32.53%)p 0.24( 7.79%)d 1.83( 59.68%) 59. (0.00004) RY ( 7) C 1 s( 6.44%)p 1.72( 11.08%)d12.80( 82.47%) 60. (0.00002) RY ( 8) C 1 s( 0.00%)p 1.00( 13.69%)d 6.31( 86.31%) 61. (0.00000) RY ( 9) C 1 s( 81.66%)p 0.01( 0.73%)d 0.22( 17.60%) 62. (0.00000) RY (10) C 1 s( 12.29%)p 0.19( 2.28%)d 6.95( 85.44%) 63. (0.00370) RY ( 1) C 2 s( 0.00%)p 1.00( 90.91%)d 0.10( 9.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0312 0.9530 0.0000 -0.2890 -0.0860 0.0000 0.0000 64. (0.00215) RY ( 2) C 2 s( 2.89%)p32.50( 93.98%)d 1.08( 3.13%) 0.0000 -0.0074 0.1690 -0.0173 -0.0028 0.2348 0.0050 -0.9406 0.0000 0.0000 -0.0737 0.0000 0.0000 0.1578 0.0305 65. (0.00168) RY ( 3) C 2 s( 14.68%)p 5.19( 76.16%)d 0.62( 9.16%) 0.0000 0.0085 0.3789 -0.0557 -0.0054 -0.8660 -0.0091 -0.1076 0.0000 0.0000 0.1097 0.0000 0.0000 0.2748 0.0640 66. (0.00044) RY ( 4) C 2 s( 43.32%)p 0.39( 16.68%)d 0.92( 40.00%) 0.0000 -0.0010 0.6580 -0.0155 -0.0261 0.3689 0.0011 0.1734 0.0000 0.0000 0.6198 0.0000 0.0000 0.0444 0.1177 67. (0.00018) RY ( 5) C 2 s( 27.35%)p 0.04( 1.16%)d 2.61( 71.49%) 0.0000 0.0034 0.3883 -0.3503 0.0120 -0.0872 0.0069 -0.0615 0.0000 0.0000 -0.2305 0.0000 0.0000 -0.7286 -0.3618 68. (0.00017) RY ( 6) C 2 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 -0.0567 0.0000 -0.4513 0.8906 0.0000 0.0000 69. (0.00004) RY ( 7) C 2 s( 21.64%)p 0.49( 10.67%)d 3.13( 67.70%) 70. (0.00002) RY ( 8) C 2 s( 0.00%)p 1.00( 8.88%)d10.26( 91.12%) 71. (0.00001) RY ( 9) C 2 s( 79.79%)p 0.01( 1.18%)d 0.24( 19.04%) 72. (0.00000) RY (10) C 2 s( 10.30%)p 0.04( 0.38%)d 8.68( 89.32%) 73. (0.00302) RY ( 1) C 3 s( 0.00%)p 1.00( 88.33%)d 0.13( 11.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0310 0.9393 0.0000 0.3301 0.0877 0.0000 0.0000 74. (0.00289) RY ( 2) C 3 s( 0.15%)p99.99( 98.09%)d11.76( 1.76%) 0.0000 -0.0104 0.0354 -0.0117 0.0042 -0.3986 -0.0082 0.9066 0.0000 0.0000 -0.1112 0.0000 0.0000 0.0723 -0.0074 75. (0.00196) RY ( 3) C 3 s( 14.90%)p 5.00( 74.48%)d 0.71( 10.62%) 0.0000 0.0065 0.3822 -0.0533 0.0066 0.8000 0.0110 0.3234 0.0000 0.0000 0.0844 0.0000 0.0000 0.3008 0.0928 76. (0.00035) RY ( 4) C 3 s( 76.91%)p 0.13( 10.36%)d 0.17( 12.74%) 0.0000 0.0012 0.8729 -0.0843 0.0201 -0.2992 -0.0040 -0.1167 0.0000 0.0000 0.2413 0.0000 0.0000 -0.2611 -0.0317 77. (0.00019) RY ( 5) C 3 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0343 0.0000 -0.1644 0.9858 0.0000 0.0000 78. (0.00014) RY ( 6) C 3 s( 12.78%)p 0.59( 7.51%)d 6.23( 79.70%) 0.0000 -0.0032 -0.0206 0.3569 0.0233 -0.2587 0.0013 -0.0876 0.0000 0.0000 0.5366 0.0000 0.0000 0.6026 0.3821 79. (0.00004) RY ( 7) C 3 s( 21.51%)p 0.22( 4.81%)d 3.43( 73.68%) 80. (0.00003) RY ( 8) C 3 s( 0.00%)p 1.00( 11.67%)d 7.57( 88.33%) 81. (0.00001) RY ( 9) C 3 s( 46.30%)p 0.09( 4.00%)d 1.07( 49.70%) 82. (0.00000) RY (10) C 3 s( 27.42%)p 0.03( 0.95%)d 2.61( 71.63%) 83. (0.00268) RY ( 1) C 4 s( 17.95%)p 4.01( 72.01%)d 0.56( 10.04%) 0.0000 0.0229 0.4135 0.0895 -0.0377 0.8466 0.0052 0.0427 0.0000 0.0000 -0.0679 0.0000 0.0000 0.3095 -0.0020 84. (0.00178) RY ( 2) C 4 s( 0.00%)p 1.00( 57.00%)d 0.75( 43.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 0.7549 0.0000 0.3480 -0.5558 0.0000 0.0000 85. (0.00161) RY ( 3) C 4 s( 25.02%)p 1.39( 34.66%)d 1.61( 40.33%) 0.0000 -0.0152 0.4984 -0.0396 -0.0239 -0.4419 -0.0063 0.3882 0.0000 0.0000 0.2770 0.0000 0.0000 0.5607 0.1105 86. (0.00151) RY ( 4) C 4 s( 0.00%)p 1.00( 24.62%)d 3.06( 75.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0382 -0.4947 0.0000 0.8576 -0.1354 0.0000 0.0000 87. (0.00041) RY ( 5) C 4 s( 10.66%)p 0.17( 1.77%)d 8.22( 87.57%) 0.0000 0.0093 0.3068 0.1111 -0.0429 0.0969 0.0361 -0.0722 0.0000 0.0000 0.7195 0.0000 0.0000 -0.5442 0.2487 88. (0.00015) RY ( 6) C 4 s( 48.08%)p 0.83( 40.12%)d 0.25( 11.80%) 0.0000 0.0141 0.5920 -0.3607 -0.0171 -0.1978 0.0065 -0.6015 0.0000 0.0000 -0.2646 0.0000 0.0000 -0.1253 -0.1798 89. (0.00009) RY ( 7) C 4 s( 10.32%)p 4.51( 46.52%)d 4.18( 43.16%) 90. (0.00001) RY ( 8) C 4 s( 0.00%)p 1.00( 18.52%)d 4.40( 81.48%) 91. (0.00000) RY ( 9) C 4 s( 87.61%)p 0.06( 4.92%)d 0.09( 7.47%) 92. (0.00000) RY (10) C 4 s( 0.22%)p 2.02( 0.45%)d99.99( 99.33%) 93. (0.00171) RY ( 1) O 5 s( 0.00%)p 1.00( 96.19%)d 0.04( 3.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.9807 0.0000 0.1842 -0.0645 0.0000 0.0000 94. (0.00134) RY ( 2) O 5 s( 15.84%)p 4.48( 70.88%)d 0.84( 13.28%) 0.0000 0.0015 0.3980 0.0040 0.0053 0.5479 0.0042 0.6392 0.0000 0.0000 0.0915 0.0000 0.0000 0.3426 0.0840 95. (0.00010) RY ( 3) O 5 s( 63.75%)p 0.52( 33.03%)d 0.05( 3.23%) 0.0000 -0.0029 0.7984 0.0076 0.0078 -0.5743 0.0051 0.0189 0.0000 0.0000 -0.1161 0.0000 0.0000 0.0198 -0.1357 96. (0.00001) RY ( 4) O 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 97. (0.00000) RY ( 5) O 5 s( 68.59%)p 0.03( 2.22%)d 0.43( 29.19%) 98. (0.00000) RY ( 6) O 5 s( 13.04%)p 5.54( 72.32%)d 1.12( 14.63%) 99. (0.00000) RY ( 7) O 5 s( 11.56%)p 0.46( 5.33%)d 7.19( 83.11%) 100. (0.00000) RY ( 8) O 5 s( 0.00%)p 1.00( 3.87%)d24.81( 96.13%) 101. (0.00000) RY ( 9) O 5 s( 9.66%)p 0.89( 8.59%)d 8.46( 81.75%) 102. (0.00000) RY (10) O 5 s( 17.57%)p 0.46( 8.02%)d 4.23( 74.41%) 103. (0.00156) RY ( 1) H 6 s(100.00%) 0.0027 1.0000 104. (0.00205) RY ( 1) H 7 s(100.00%) -0.0058 1.0000 105. (0.00205) RY ( 1) H 8 s(100.00%) -0.0058 1.0000 106. (0.00212) RY ( 1) H 9 s(100.00%) -0.0035 1.0000 107. (0.00212) RY ( 1) H 10 s(100.00%) -0.0035 1.0000 108. (0.00204) RY ( 1) H 11 s(100.00%) -0.0034 1.0000 109. (0.00204) RY ( 1) H 12 s(100.00%) -0.0034 1.0000 110. (0.00129) RY ( 1)Br 13 s( 1.76%)p21.70( 38.11%)d34.25( 60.14%) 0.0000 0.0000 0.0000 0.0045 0.1320 -0.0099 0.0052 0.0007 0.0000 0.0000 0.0127 0.2596 0.0000 0.0000 -0.0148 0.5597 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1699 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7489 0.0000 -0.1081 111. (0.00128) RY ( 2)Br 13 s( 0.00%)p 1.00( 38.34%)d 1.61( 61.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 -0.6192 0.0000 0.0000 0.0000 0.6948 0.0000 -0.3658 0.0000 0.0000 0.0000 0.0000 112. (0.00036) RY ( 3)Br 13 s( 21.31%)p 2.60( 55.37%)d 1.09( 23.33%) 0.0000 0.0000 0.0000 0.0199 0.4585 -0.0406 0.0275 -0.0015 0.0000 0.0000 0.0647 -0.6544 0.0000 0.0000 -0.0530 0.3442 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3494 0.0000 0.0000 0.0000 0.0000 0.0000 0.2285 0.0000 -0.2428 113. (0.00006) RY ( 4)Br 13 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 114. (0.00004) RY ( 5)Br 13 s( 25.59%)p 1.18( 30.20%)d 1.73( 44.21%) 115. (0.00002) RY ( 6)Br 13 s( 30.51%)p 0.41( 12.53%)d 1.87( 56.95%) 116. (0.00001) RY ( 7)Br 13 s( 87.57%)p 0.03( 3.06%)d 0.11( 9.37%) 117. (0.00000) RY ( 8)Br 13 s( 0.00%)p 1.00( 61.67%)d 0.62( 38.33%) 118. (0.00000) RY ( 9)Br 13 s( 1.89%)p17.60( 33.21%)d34.39( 64.90%) 119. (0.00000) RY (10)Br 13 s( 33.39%)p 0.84( 28.04%)d 1.16( 38.57%) 120. (0.00000) RY (11)Br 13 s( 98.23%)p 0.00( 0.03%)d 0.02( 1.74%) 121. (0.00000) RY (12)Br 13 s( 99.61%)p 0.00( 0.02%)d 0.00( 0.37%) 122. (0.00164) RY ( 1) H 14 s(100.00%) -0.0038 1.0000 123. (0.00164) RY ( 1) H 15 s(100.00%) -0.0038 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 20. LP ( 1) O 5 -- -- 90.0 196.8 -- -- -- -- 21. LP ( 2) O 5 -- -- 0.4 24.1 -- -- -- -- 23. LP ( 2)Br 13 -- -- 0.9 132.2 -- -- -- -- 24. LP ( 3)Br 13 -- -- 90.0 229.8 -- -- -- -- 25. BD ( 1) C 1- C 2 90.0 71.0 90.0 67.7 3.4 90.0 252.1 1.1 27. BD ( 1) C 1- H 14 144.7 202.5 145.4 204.1 1.1 -- -- -- 28. BD ( 1) C 1- H 15 35.3 202.5 34.6 204.1 1.1 -- -- -- 32. BD ( 1) C 3- C 4 90.0 72.3 -- -- -- 90.0 251.1 1.1 35. BD ( 1) C 4- O 5 90.0 144.6 90.0 142.8 1.8 90.0 327.3 2.7 36. BD ( 1) C 4- H 7 36.4 16.9 35.3 20.2 2.2 -- -- -- 37. BD ( 1) C 4- H 8 143.6 16.9 144.7 20.2 2.2 -- -- -- 38. BD ( 1) O 5- H 6 90.0 72.6 90.0 75.5 2.9 -- -- -- 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 20. LP ( 1) O 5 43. BD*( 1) C 2- C 3 0.56 0.90 0.020 20. LP ( 1) O 5 46. BD*( 1) C 3- C 4 1.26 0.91 0.030 20. LP ( 1) O 5 50. BD*( 1) C 4- H 7 1.03 0.95 0.028 20. LP ( 1) O 5 51. BD*( 1) C 4- H 8 1.03 0.95 0.028 20. LP ( 1) O 5 83. RY ( 1) C 4 1.65 1.42 0.043 20. LP ( 1) O 5 103. RY ( 1) H 6 0.52 1.16 0.022 21. LP ( 2) O 5 50. BD*( 1) C 4- H 7 6.16 0.72 0.060 21. LP ( 2) O 5 51. BD*( 1) C 4- H 8 6.16 0.72 0.060 21. LP ( 2) O 5 84. RY ( 2) C 4 0.88 1.48 0.032 21. LP ( 2) O 5 86. RY ( 4) C 4 0.84 2.18 0.038 23. LP ( 2)Br 13 41. BD*( 1) C 1- H 14 1.72 0.73 0.032 23. LP ( 2)Br 13 42. BD*( 1) C 1- H 15 1.72 0.73 0.032 23. LP ( 2)Br 13 54. RY ( 2) C 1 0.82 1.09 0.027 24. LP ( 3)Br 13 39. BD*( 1) C 1- C 2 2.65 0.65 0.037 24. LP ( 3)Br 13 43. BD*( 1) C 2- C 3 0.90 0.65 0.022 25. BD ( 1) C 1- C 2 46. BD*( 1) C 3- C 4 1.72 0.94 0.036 25. BD ( 1) C 1- C 2 75. RY ( 3) C 3 0.91 1.49 0.033 26. BD ( 1) C 1-Br 13 43. BD*( 1) C 2- C 3 2.58 0.88 0.042 26. BD ( 1) C 1-Br 13 65. RY ( 3) C 2 0.60 1.38 0.026 27. BD ( 1) C 1- H 14 44. BD*( 1) C 2- H 11 2.28 0.95 0.042 27. BD ( 1) C 1- H 14 63. RY ( 1) C 2 0.85 1.54 0.032 28. BD ( 1) C 1- H 15 45. BD*( 1) C 2- H 12 2.28 0.95 0.042 28. BD ( 1) C 1- H 15 63. RY ( 1) C 2 0.85 1.54 0.032 29. BD ( 1) C 2- C 3 40. BD*( 1) C 1-Br 13 3.71 0.58 0.041 29. BD ( 1) C 2- C 3 49. BD*( 1) C 4- O 5 2.21 0.82 0.038 29. BD ( 1) C 2- C 3 55. RY ( 3) C 1 0.67 1.36 0.027 29. BD ( 1) C 2- C 3 85. RY ( 3) C 4 0.58 1.93 0.030 30. BD ( 1) C 2- H 11 41. BD*( 1) C 1- H 14 2.63 0.92 0.044 30. BD ( 1) C 2- H 11 47. BD*( 1) C 3- H 9 2.48 0.92 0.043 30. BD ( 1) C 2- H 11 54. RY ( 2) C 1 0.51 1.29 0.023 30. BD ( 1) C 2- H 11 73. RY ( 1) C 3 0.69 1.54 0.029 31. BD ( 1) C 2- H 12 42. BD*( 1) C 1- H 15 2.63 0.92 0.044 31. BD ( 1) C 2- H 12 48. BD*( 1) C 3- H 10 2.48 0.92 0.043 31. BD ( 1) C 2- H 12 54. RY ( 2) C 1 0.51 1.29 0.023 31. BD ( 1) C 2- H 12 73. RY ( 1) C 3 0.69 1.54 0.029 32. BD ( 1) C 3- C 4 39. BD*( 1) C 1- C 2 1.99 0.90 0.038 32. BD ( 1) C 3- C 4 52. BD*( 1) O 5- H 6 1.63 0.96 0.035 32. BD ( 1) C 3- C 4 64. RY ( 2) C 2 0.89 1.29 0.030 32. BD ( 1) C 3- C 4 65. RY ( 3) C 2 0.65 1.41 0.027 32. BD ( 1) C 3- C 4 94. RY ( 2) O 5 0.90 1.78 0.036 33. BD ( 1) C 3- H 9 44. BD*( 1) C 2- H 11 2.50 0.91 0.043 33. BD ( 1) C 3- H 9 49. BD*( 1) C 4- O 5 0.64 0.76 0.020 33. BD ( 1) C 3- H 9 50. BD*( 1) C 4- H 7 2.50 0.90 0.042 33. BD ( 1) C 3- H 9 63. RY ( 1) C 2 0.64 1.49 0.028 34. BD ( 1) C 3- H 10 45. BD*( 1) C 2- H 12 2.50 0.91 0.043 34. BD ( 1) C 3- H 10 49. BD*( 1) C 4- O 5 0.64 0.76 0.020 34. BD ( 1) C 3- H 10 51. BD*( 1) C 4- H 8 2.50 0.90 0.042 34. BD ( 1) C 3- H 10 63. RY ( 1) C 2 0.64 1.49 0.028 35. BD ( 1) C 4- O 5 43. BD*( 1) C 2- C 3 1.65 1.10 0.038 36. BD ( 1) C 4- H 7 47. BD*( 1) C 3- H 9 2.55 0.93 0.044 36. BD ( 1) C 4- H 7 73. RY ( 1) C 3 0.65 1.55 0.028 36. BD ( 1) C 4- H 7 93. RY ( 1) O 5 0.75 1.50 0.030 37. BD ( 1) C 4- H 8 48. BD*( 1) C 3- H 10 2.55 0.93 0.044 37. BD ( 1) C 4- H 8 73. RY ( 1) C 3 0.65 1.55 0.028 37. BD ( 1) C 4- H 8 93. RY ( 1) O 5 0.75 1.50 0.030 38. BD ( 1) O 5- H 6 46. BD*( 1) C 3- C 4 2.81 1.05 0.048 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H9OBr) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.24274 2. CR ( 1) C 2 1.99999 -10.20047 3. CR ( 1) C 3 1.99999 -10.19171 4. CR ( 1) C 4 1.99999 -10.23739 5. CR ( 1) O 5 2.00000 -19.14675 6. CR ( 1)Br 13 2.00000 -51.04846 7. CR ( 2)Br 13 2.00000 -475.13616 8. CR ( 3)Br 13 1.99993 -27.08870 9. CR ( 4)Br 13 2.00000 -23.72551 10. CR ( 5)Br 13 1.99999 -39.16067 11. CR ( 6)Br 13 2.00000 -23.72365 12. CR ( 7)Br 13 1.99999 -39.15982 13. CR ( 8)Br 13 2.00000 -23.71900 14. CR ( 9)Br 13 2.00000 -39.15774 15. CR (10)Br 13 1.99999 -2.63127 16. CR (11)Br 13 2.00000 -2.62693 17. CR (12)Br 13 2.00000 -2.62520 18. CR (13)Br 13 2.00000 -2.63116 19. CR (14)Br 13 2.00000 -2.62440 20. LP ( 1) O 5 1.98232 -0.51829 83(v),46(v),50(v),51(v) 43(r),103(v) 21. LP ( 2) O 5 1.96302 -0.28991 50(v),51(v),84(v),86(v) 22. LP ( 1)Br 13 1.99735 -0.68187 23. LP ( 2)Br 13 1.98701 -0.27174 41(v),42(v),54(v) 24. LP ( 3)Br 13 1.98106 -0.27172 39(v),43(r) 25. BD ( 1) C 1- C 2 1.99042 -0.55303 46(v),75(v) 26. BD ( 1) C 1-Br 13 1.99018 -0.49784 43(v),65(v) 27. BD ( 1) C 1- H 14 1.99042 -0.50639 44(v),63(v) 28. BD ( 1) C 1- H 15 1.99042 -0.50639 45(v),63(v) 29. BD ( 1) C 2- C 3 1.97241 -0.51983 40(v),49(v),55(v),85(v) 30. BD ( 1) C 2- H 11 1.98125 -0.47076 41(v),47(v),73(v),54(v) 31. BD ( 1) C 2- H 12 1.98125 -0.47076 42(v),48(v),73(v),54(v) 32. BD ( 1) C 3- C 4 1.98313 -0.53034 39(v),52(v),94(v),64(v) 65(v) 33. BD ( 1) C 3- H 9 1.98065 -0.46476 50(v),44(v),63(v),49(v) 34. BD ( 1) C 3- H 10 1.98065 -0.46476 51(v),45(v),63(v),49(v) 35. BD ( 1) C 4- O 5 1.99520 -0.71624 43(v) 36. BD ( 1) C 4- H 7 1.98952 -0.48414 47(v),93(v),73(v) 37. BD ( 1) C 4- H 8 1.98952 -0.48414 48(v),93(v),73(v) 38. BD ( 1) O 5- H 6 1.98923 -0.65995 46(v) ------ non-Lewis ---------------------------------- 39. BD*( 1) C 1- C 2 0.01525 0.37392 40. BD*( 1) C 1-Br 13 0.02073 0.05826 41. BD*( 1) C 1- H 14 0.01467 0.45379 42. BD*( 1) C 1- H 15 0.01467 0.45379 43. BD*( 1) C 2- C 3 0.01436 0.37938 44. BD*( 1) C 2- H 11 0.01476 0.44525 45. BD*( 1) C 2- H 12 0.01476 0.44525 46. BD*( 1) C 3- C 4 0.01674 0.39050 47. BD*( 1) C 3- H 9 0.01489 0.44849 48. BD*( 1) C 3- H 10 0.01489 0.44849 49. BD*( 1) C 4- O 5 0.01100 0.29909 50. BD*( 1) C 4- H 7 0.02786 0.43466 51. BD*( 1) C 4- H 8 0.02786 0.43466 52. BD*( 1) O 5- H 6 0.00499 0.43251 53. RY ( 1) C 1 0.00323 0.86360 54. RY ( 2) C 1 0.00269 0.81458 55. RY ( 3) C 1 0.00202 0.83666 56. RY ( 4) C 1 0.00050 2.12913 57. RY ( 5) C 1 0.00036 1.42755 58. RY ( 6) C 1 0.00009 1.74471 59. RY ( 7) C 1 0.00004 1.86026 60. RY ( 8) C 1 0.00002 1.68283 61. RY ( 9) C 1 0.00000 3.63718 62. RY (10) C 1 0.00000 2.27002 63. RY ( 1) C 2 0.00370 1.02965 64. RY ( 2) C 2 0.00215 0.75938 65. RY ( 3) C 2 0.00168 0.87888 66. RY ( 4) C 2 0.00044 1.55777 67. RY ( 5) C 2 0.00018 2.36460 68. RY ( 6) C 2 0.00017 1.86324 69. RY ( 7) C 2 0.00004 1.88485 70. RY ( 8) C 2 0.00002 1.96339 71. RY ( 9) C 2 0.00001 3.64131 72. RY (10) C 2 0.00000 2.19613 73. RY ( 1) C 3 0.00302 1.06942 74. RY ( 2) C 3 0.00289 0.74913 75. RY ( 3) C 3 0.00196 0.93837 76. RY ( 4) C 3 0.00035 1.47322 77. RY ( 5) C 3 0.00019 1.86545 78. RY ( 6) C 3 0.00014 2.28808 79. RY ( 7) C 3 0.00004 2.30296 80. RY ( 8) C 3 0.00003 1.93820 81. RY ( 9) C 3 0.00001 2.99982 82. RY (10) C 3 0.00000 2.63485 83. RY ( 1) C 4 0.00268 0.90078 84. RY ( 2) C 4 0.00178 1.18584 85. RY ( 3) C 4 0.00161 1.41043 86. RY ( 4) C 4 0.00151 1.89261 87. RY ( 5) C 4 0.00041 2.17371 88. RY ( 6) C 4 0.00015 1.37455 89. RY ( 7) C 4 0.00009 1.39734 90. RY ( 8) C 4 0.00001 1.71303 91. RY ( 9) C 4 0.00000 3.86579 92. RY (10) C 4 0.00000 2.05305 93. RY ( 1) O 5 0.00171 1.01834 94. RY ( 2) O 5 0.00134 1.24533 95. RY ( 3) O 5 0.00010 1.82998 96. RY ( 4) O 5 0.00001 1.77552 97. RY ( 5) O 5 0.00000 3.22754 98. RY ( 6) O 5 0.00000 1.34223 99. RY ( 7) O 5 0.00000 2.27550 100. RY ( 8) O 5 0.00000 1.99688 101. RY ( 9) O 5 0.00000 2.07141 102. RY (10) O 5 0.00000 2.17556 103. RY ( 1) H 6 0.00156 0.63791 104. RY ( 1) H 7 0.00205 0.64504 105. RY ( 1) H 8 0.00205 0.64504 106. RY ( 1) H 9 0.00212 0.66471 107. RY ( 1) H 10 0.00212 0.66471 108. RY ( 1) H 11 0.00204 0.65950 109. RY ( 1) H 12 0.00204 0.65950 110. RY ( 1)Br 13 0.00129 0.53356 111. RY ( 2)Br 13 0.00128 0.54928 112. RY ( 3)Br 13 0.00036 0.53048 113. RY ( 4)Br 13 0.00006 0.51001 114. RY ( 5)Br 13 0.00004 0.63860 115. RY ( 6)Br 13 0.00002 2.31193 116. RY ( 7)Br 13 0.00001 2.73439 117. RY ( 8)Br 13 0.00000 0.68178 118. RY ( 9)Br 13 0.00000 0.75119 119. RY (10)Br 13 0.00000 1.91383 120. RY (11)Br 13 0.00000 28.64830 121. RY (12)Br 13 0.00000 48.65870 122. RY ( 1) H 14 0.00164 0.61555 123. RY ( 1) H 15 0.00164 0.61555 ------------------------------- Total Lewis 75.71487 ( 99.6248%) Valence non-Lewis 0.22742 ( 0.2992%) Rydberg non-Lewis 0.05771 ( 0.0759%) ------------------------------- Total unit 1 76.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 5 2 13 3 END BOND S 1 2 S 1 13 S 1 14 S 1 15 S 2 3 S 2 11 S 2 12 S 3 4 S 3 9 S 3 10 S 4 5 S 4 7 S 4 8 S 5 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2381500 words of 99942225 available 11 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 11 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 8.41 kcal/mol for reference 2 Reference 1: rho*=0.28513, f(w)=0.82837 converged after 37 iterations Reference 2: rho*=0.94396, f(w)=0.89823 converged after 7 iterations Multi-ref( 2): D(W)=0.02909, F(W)=0.00004 converged after 228 iterations 1 reference structure has low weight (<35.0% of 87.0%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.28513 0.00889 0.82837 0.86920 0.86921 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 0 0 1 1 0 0 0 3. C 0 1 0 1 0 0 0 0 1 1 0 0 0 0 0 4. C 0 0 1 0 1 0 1 1 0 0 0 0 0 0 0 5. O 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 13. Br 1 0 0 0 0 0 0 0 0 0 0 0 3 0 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 87.51 2 (2) 1.14 C 4- O 5, ( C 4- H 7), ( O 5), H 7 3 (2) 1.14 C 4- O 5, ( C 4- H 8), ( O 5), H 8 4 0.97 C 1- C 2, ( C 1-Br 13), ( C 2- C 3), Br 13 5 0.76 ( C 1- C 2), C 1-Br 13, C 2, (Br 13) 6 0.51 C 1- C 2, ( C 1- H 14), ( C 2- H 11), H 14 7 0.51 C 1- C 2, ( C 1- H 15), ( C 2- H 12), H 15 8 0.49 C 1- C 2, ( C 1-Br 13), ( C 2- C 3), C 3 9 0.49 C 2- C 3, ( C 2- H 11), ( C 3- H 9), H 11 10 0.49 C 2- C 3, ( C 2- H 12), ( C 3- H 10), H 12 11 0.48 ( C 2- C 3), C 3- C 4, ( C 4- O 5), O 5 12 0.45 C 3- C 4, ( C 3- H 9), ( C 4- H 7), H 9 13 0.45 C 3- C 4, ( C 3- H 10), ( C 4- H 8), H 10 14 0.45 ( C 3- C 4), C 4- O 5, ( O 5- H 6), H 6 15 0.41 ( C 3- C 4), C 4- O 5, ( O 5- H 6), C 3 16 0.37 C 3- C 4, ( C 3- H 9), ( C 4- H 7), H 7 17 0.37 C 3- C 4, ( C 3- H 10), ( C 4- H 8), H 8 18 0.36 C 1- C 2, ( C 1- H 14), ( C 2- H 11), H 11 19 0.36 C 1- C 2, ( C 1- H 15), ( C 2- H 12), H 12 20 0.36 C 2- C 3, ( C 2- H 11), ( C 3- H 9), H 9 21 0.36 C 2- C 3, ( C 2- H 12), ( C 3- H 10), H 10 22 0.34 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 23 0.29 C 1-Br 13, ( C 1- H 14), (Br 13), H 14 24 0.29 C 1-Br 13, ( C 1- H 15), (Br 13), H 15 25 0.23 ( C 2- C 3), C 3- C 4, ( C 4- O 5), C 2 26 0.22 ( C 3- C 4), C 4- O 5, C 3, ( O 5) 27 0.20 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0020 1.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0190 0.0099 1.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9740 --- 0.9693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0450 --- 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0008 0.0111 1.0073 0.0000 0.0000 0.0000 0.0000 0.9833 c 0.0000 0.9693 --- 0.9674 0.0000 0.0000 0.0000 0.0000 0.7431 i 0.0000 0.0314 --- 0.0399 0.0000 0.0000 0.0000 0.0000 0.2402 4. C t 0.0000 0.0000 1.0073 0.0034 1.0265 0.0000 0.9804 0.9804 0.0000 c 0.0000 0.0000 0.9674 --- 0.6598 0.0000 0.7758 0.7758 0.0000 i 0.0000 0.0000 0.0399 --- 0.3666 0.0000 0.2046 0.2046 0.0000 5. O t 0.0000 0.0000 0.0000 1.0265 1.9798 0.9915 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6598 --- 0.5191 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.3666 --- 0.4724 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9915 0.0045 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.5191 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.4724 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9804 0.0000 0.0000 0.0151 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7758 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2046 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.9804 0.0000 0.0000 0.0000 0.0151 0.0000 c 0.0000 0.0000 0.0000 0.7758 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.2046 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 c 0.0000 0.0000 0.7431 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.2402 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. Br t 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9884 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9884 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9988 0.9884 0.9884 c 0.0000 0.0000 0.0000 0.9105 0.7305 0.7305 i 0.0000 0.0000 0.0000 0.0883 0.2579 0.2579 2. C t 0.0000 0.9828 0.9828 0.0000 0.0000 0.0000 c 0.0000 0.7382 0.7382 0.0000 0.0000 0.0000 i 0.0000 0.2446 0.2446 0.0000 0.0000 0.0000 3. C t 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7431 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2402 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 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 5. O t 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 6. H t 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 7. H t 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 8. H t 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 9. H t 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 10. H t 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0085 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0085 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 13. Br t 0.0000 0.0000 0.0000 2.9963 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0080 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9946 3.3455 0.6491 2. C 3.9853 3.4197 0.5656 3. C 3.9747 3.4230 0.5517 4. C 3.9946 3.1789 0.8157 5. O 2.0179 1.1789 0.8390 6. H 0.9915 0.5191 0.4724 7. H 0.9804 0.7758 0.2046 8. H 0.9804 0.7758 0.2046 9. H 0.9833 0.7431 0.2402 10. H 0.9833 0.7431 0.2402 11. H 0.9828 0.7382 0.2446 12. H 0.9828 0.7382 0.2446 13. Br 0.9988 0.9105 0.0883 14. H 0.9884 0.7305 0.2579 15. H 0.9884 0.7305 0.2579 $NRTSTR STR ! Wgt = 87.51% LONE 5 2 13 3 END BOND S 1 2 S 1 13 S 1 14 S 1 15 S 2 3 S 2 11 S 2 12 S 3 4 S 3 9 S 3 10 S 4 5 S 4 7 S 4 8 S 5 6 END END $END Maximum scratch memory used by NBO was 2837891 words (21.65 MB) Maximum scratch memory used by G09NBO was 85284 words (0.65 MB) Read Unf file /scratch/webmo-13362/379091/Gau-10084.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H9OBr 4-bromo-1-butanol NAtoms= 15 NBasis= 123 NBsUse= 123 ICharg= 0 Multip= 1 NE= 76 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 15 LenBuf= 4000 N= 15 0 0 0 0 Recovered energy= -2804.76546240 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C4H9Br1O1\BESSELMAN\21-May-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C4H9OBr 4-bromo-1-butanol\\0,1\C\C,1,1.520935549\C,2,1.536830202,1, 111.237302\C,3,1.524474739,2,112.475274,1,180.,0\O,4,1.422789617,3,107 .6443041,2,180.,0\H,5,0.969008261,4,107.9825455,3,180.,0\H,4,1.1029020 1,3,109.7168489,2,-58.78895292,0\H,4,1.10290201,3,109.7168489,2,58.788 95292,0\H,3,1.097637891,2,110.3670284,1,-58.87836911,0\H,3,1.097637891 ,2,110.3670284,1,58.87836911,0\H,2,1.096942763,1,109.1840267,3,121.831 1645,0\H,2,1.096942763,1,109.1840267,3,-121.8311645,0\Br,1,1.983854017 ,2,111.5485185,3,180.,0\H,1,1.090700558,2,112.456389,3,62.08447212,0\H ,1,1.090700558,2,112.456389,3,-62.08447212,0\\Version=EM64L-G09RevD.01 \State=1-A'\HF=-2804.7654624\RMSD=2.715e-09\Dipole=0.3514612,0.,0.8436 895\Quadrupole=-5.5334547,0.040595,5.4928597,0.,-1.2797537,0.\PG=CS [S G(C4H1Br1O1),X(H8)]\\@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 1 minutes 10.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 06:54:55 2019.