Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402155/Gau-24970.inp" -scrdir="/scratch/webmo-13362/402155/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24971. 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 15-Aug-2019 ****************************************** ------------------------------------------------------------------ #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; ---------------------- C2H3OBr acetyl bromide ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 Br 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.503 B2 1.18478 B3 2.0137 B4 1.09405 B5 1.09405 B6 1.09286 A1 128.68955 A2 110.90054 A3 109.39654 A4 109.39654 A5 109.49518 D1 180. D2 121.29448 D3 -121.29448 D4 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.503000 3 8 0 0.924777 0.000000 2.243609 4 35 0 -1.881199 0.000000 2.221381 5 1 0 -0.536037 -0.881818 -0.363340 6 1 0 -0.536037 0.881818 -0.363340 7 1 0 1.030211 0.000000 -0.364719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503000 0.000000 3 O 2.426725 1.184784 0.000000 4 Br 2.910918 2.013699 2.806064 0.000000 5 H 1.094054 2.132643 3.115729 3.044314 0.000000 6 H 1.094054 2.132643 3.115729 3.044314 1.763636 7 H 1.092865 2.133005 2.610459 3.894127 1.797425 6 7 6 H 0.000000 7 H 1.797425 0.000000 Stoichiometry C2H3BrO Framework group CS[SG(C2HBrO),X(H2)] Deg. of freedom 10 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 -1.149614 -1.699178 0.000000 2 6 0 0.195726 -1.029051 0.000000 3 8 0 1.270968 -1.526614 0.000000 4 35 0 0.000000 0.975113 0.000000 5 1 0 -1.713838 -1.381368 0.881818 6 1 0 -1.713838 -1.381368 -0.881818 7 1 0 -1.016746 -2.783936 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0158964 2.9501076 2.3115551 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 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 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 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 59 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 81 basis functions, 179 primitive gaussians, 81 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 226.0733552338 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 81 RedAO= T EigKep= 1.07D-03 NBF= 59 22 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 59 22 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=8453705. 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) = -2724.95437267 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0063 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.90283 -61.86586 -56.38621 -56.38321 -56.38287 Alpha occ. eigenvalues -- -19.19813 -10.34638 -10.22841 -8.57803 -6.53065 Alpha occ. eigenvalues -- -6.52050 -6.51917 -2.64662 -2.64404 -2.64300 Alpha occ. eigenvalues -- -2.63491 -2.63487 -1.10387 -0.80265 -0.75008 Alpha occ. eigenvalues -- -0.56158 -0.48993 -0.47981 -0.47786 -0.41804 Alpha occ. eigenvalues -- -0.40606 -0.29761 -0.29297 -0.28345 Alpha virt. eigenvalues -- -0.04390 -0.01038 0.09301 0.13130 0.14320 Alpha virt. eigenvalues -- 0.22043 0.25210 0.28152 0.42912 0.44434 Alpha virt. eigenvalues -- 0.45688 0.46752 0.47291 0.49571 0.50697 Alpha virt. eigenvalues -- 0.54598 0.59243 0.64720 0.67646 0.68341 Alpha virt. eigenvalues -- 0.76321 0.79079 0.83405 0.86789 0.87783 Alpha virt. eigenvalues -- 0.92196 0.94450 0.99086 1.07385 1.30339 Alpha virt. eigenvalues -- 1.37427 1.53235 1.53555 1.56558 1.70907 Alpha virt. eigenvalues -- 1.78481 1.79290 1.82343 2.03441 2.03848 Alpha virt. eigenvalues -- 2.14127 2.27130 2.35352 2.51189 2.57836 Alpha virt. eigenvalues -- 2.81851 2.95039 3.91968 4.07083 4.34554 Alpha virt. eigenvalues -- 8.60779 72.72820 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.90283 -61.86586 -56.38621 -56.38321 -56.38287 1 1 C 1S 0.00001 0.00006 -0.00014 0.00000 -0.00010 2 2S -0.00008 -0.00068 -0.00066 0.00000 -0.00049 3 2PX 0.00002 0.00013 -0.00004 0.00000 0.00000 4 2PY 0.00000 -0.00004 -0.00036 0.00000 -0.00029 5 2PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 6 3S -0.00003 -0.00012 0.00306 0.00000 0.00249 7 3PX 0.00020 0.00176 0.00036 0.00000 0.00101 8 3PY 0.00054 0.00469 0.00410 0.00000 0.00257 9 3PZ 0.00000 0.00000 0.00000 0.00106 0.00000 10 4XX 0.00006 0.00048 -0.00037 0.00000 -0.00013 11 4YY 0.00010 0.00082 -0.00003 0.00000 -0.00006 12 4ZZ 0.00005 0.00041 -0.00011 0.00000 -0.00009 13 4XY 0.00007 0.00060 0.00033 0.00000 0.00014 14 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00002 -0.00016 0.00011 0.00000 0.00011 17 2S 0.00007 0.00055 0.00149 0.00000 0.00038 18 2PX -0.00001 -0.00011 -0.00016 0.00000 0.00018 19 2PY -0.00024 -0.00207 0.00033 0.00000 -0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00018 0.00000 21 3S 0.00080 0.00683 -0.00061 0.00000 -0.00076 22 3PX 0.00074 0.00646 0.00348 0.00000 0.00257 23 3PY -0.00003 -0.00020 -0.00303 0.00000 0.00040 24 3PZ 0.00000 0.00000 0.00000 -0.00151 0.00000 25 4XX -0.00016 -0.00135 0.00028 0.00000 0.00017 26 4YY -0.00026 -0.00225 -0.00150 0.00000 0.00018 27 4ZZ -0.00006 -0.00048 0.00054 0.00000 0.00018 28 4XY -0.00003 -0.00024 -0.00006 0.00000 0.00006 29 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00003 0.00024 0.00000 0.00000 0.00020 32 2S 0.00011 0.00096 0.00000 0.00000 0.00082 33 2PX -0.00005 -0.00042 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00008 -0.00044 0.00000 0.00024 35 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 3S -0.00088 -0.00744 -0.00208 0.00000 -0.00415 37 3PX 0.00024 0.00206 0.00072 0.00000 0.00063 38 3PY 0.00002 0.00019 0.00124 0.00000 -0.00140 39 3PZ 0.00000 0.00000 0.00000 0.00033 0.00000 40 4XX 0.00007 0.00060 -0.00015 0.00000 0.00062 41 4YY 0.00014 0.00119 0.00023 0.00000 0.00040 42 4ZZ 0.00007 0.00060 -0.00028 0.00000 0.00078 43 4XY -0.00002 -0.00014 -0.00007 0.00000 0.00023 44 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 46 4 Br 1S 0.99475 -0.42169 -0.00013 0.00000 0.00003 47 2S 0.03184 1.16536 0.00146 0.00000 0.00009 48 3S -0.04186 -0.27347 -0.00280 0.00000 -0.00038 49 4S -0.04203 -0.39593 -0.00182 0.00000 -0.00026 50 5S -0.02414 -0.21058 0.00076 0.00000 0.00060 51 6S -0.01786 -0.15599 -0.00853 0.00000 -0.00234 52 7PX 0.00000 0.00005 -0.06945 0.00000 0.97465 53 7PY -0.00002 -0.00068 0.97456 0.00000 0.06944 54 7PZ 0.00000 0.00000 0.00000 0.97713 0.00000 55 8PX 0.00000 0.00004 -0.00434 0.00000 0.06103 56 8PY 0.00005 0.00038 0.06134 0.00000 0.00438 57 8PZ 0.00000 0.00000 0.00000 0.06115 0.00000 58 9PX -0.00001 -0.00013 0.00121 0.00000 -0.01805 59 9PY -0.00022 -0.00193 -0.01926 0.00000 -0.00150 60 9PZ 0.00000 0.00000 0.00000 -0.01793 0.00000 61 10PX -0.00006 -0.00048 -0.00051 0.00000 0.00772 62 10PY 0.00044 0.00389 0.00838 0.00000 0.00112 63 10PZ 0.00000 0.00000 0.00000 0.00789 0.00000 64 11XX 0.03997 0.35466 0.00273 0.00000 0.00037 65 11YY 0.03997 0.35470 0.00267 0.00000 0.00038 66 11ZZ 0.03996 0.35460 0.00267 0.00000 0.00035 67 11XY 0.00000 -0.00004 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00001 0.00000 70 12XX 0.01008 0.08783 0.00308 0.00000 0.00061 71 12YY 0.01006 0.08769 0.00360 0.00000 0.00049 72 12ZZ 0.01013 0.08828 0.00348 0.00000 0.00075 73 12XY 0.00005 0.00045 0.00003 0.00000 -0.00009 74 12XZ 0.00000 0.00000 0.00000 0.00002 0.00000 75 12YZ 0.00000 0.00000 0.00000 -0.00034 0.00000 76 5 H 1S -0.00007 -0.00066 -0.00052 0.00013 -0.00045 77 2S 0.00024 0.00209 -0.00013 -0.00100 0.00034 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77 2S 0.00036 0.00000 0.00000 0.00000 0.00000 78 6 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 79 2S 0.00036 0.00000 0.00000 0.00000 0.00000 80 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00004 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8PY 2.41293 57 8PZ 0.00000 2.47086 58 9PX 0.00000 0.00000 0.74599 59 9PY -0.08765 0.00000 0.00000 0.53583 60 9PZ 0.00000 -0.12539 0.00000 0.00000 0.70863 61 10PX 0.00000 0.00000 0.42048 0.00000 0.00000 62 10PY -0.02513 0.00000 0.00000 0.24935 0.00000 63 10PZ 0.00000 -0.04029 0.00000 0.00000 0.40699 64 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 65 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 66 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00000 0.00000 0.00021 0.00011 78 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00001 0.00000 0.00000 0.00021 0.00011 80 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00001 0.00000 0.00005 0.00031 0.00000 61 62 63 64 65 61 10PX 0.54467 62 10PY 0.00000 0.27760 63 10PZ 0.00000 0.00000 0.53700 64 11XX 0.00000 0.00000 0.00000 2.68551 65 11YY 0.00000 0.00000 0.00000 -0.09616 2.68508 66 11ZZ 0.00000 0.00000 0.00000 -0.09624 -0.09615 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00000 0.00000 0.00000 0.04634 0.01063 71 12YY 0.00000 0.00000 0.00000 0.01165 0.04623 72 12ZZ 0.00000 0.00000 0.00000 0.01149 0.01073 73 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5 H 1S -0.00036 -0.00009 -0.00023 0.00000 0.00000 77 2S 0.00005 0.00168 0.00063 0.00002 0.00002 78 6 H 1S -0.00036 -0.00009 -0.00023 0.00000 0.00000 79 2S 0.00005 0.00168 0.00063 0.00002 0.00002 80 7 H 1S 0.00003 0.00018 0.00000 0.00000 0.00000 81 2S 0.00072 0.00389 0.00000 0.00000 0.00000 66 67 68 69 70 66 11ZZ 2.68543 67 11XY 0.00000 1.98207 68 11XZ 0.00000 0.00000 1.98282 69 11YZ 0.00000 0.00000 0.00000 1.98226 70 12XX 0.01139 0.00000 0.00000 0.00000 0.05462 71 12YY 0.01169 0.00000 0.00000 0.00000 0.01813 72 12ZZ 0.04681 0.00000 0.00000 0.00000 0.01801 73 12XY 0.00000 0.00863 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00815 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00845 0.00000 76 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00012 78 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00001 0.00000 0.00000 0.00000 0.00012 80 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00001 71 72 73 74 75 71 12YY 0.07154 72 12ZZ 0.01865 0.05651 73 12XY 0.00000 0.00000 0.00242 74 12XZ 0.00000 0.00000 0.00000 0.00098 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00268 76 5 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 77 2S 0.00002 0.00007 0.00004 0.00004 0.00003 78 6 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 79 2S 0.00002 0.00007 0.00004 0.00004 0.00003 80 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00016 0.00001 -0.00001 0.00000 0.00000 76 77 78 79 80 76 5 H 1S 0.20800 77 2S 0.09095 0.10452 78 6 H 1S -0.00030 -0.00488 0.20800 79 2S -0.00488 -0.01215 0.09095 0.10452 80 7 H 1S -0.00040 -0.00506 -0.00040 -0.00506 0.20972 81 2S -0.00521 -0.01052 -0.00521 -0.01052 0.09431 81 81 2S 0.11990 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.68276 3 2PX 0.68662 4 2PY 0.72847 5 2PZ 0.73521 6 3S 0.65033 7 3PX 0.28987 8 3PY 0.33367 9 3PZ 0.37813 10 4XX -0.00165 11 4YY 0.00643 12 4ZZ 0.00657 13 4XY 0.00619 14 4XZ 0.00750 15 4YZ 0.00326 16 2 C 1S 1.99224 17 2S 0.74677 18 2PX 0.77949 19 2PY 0.61115 20 2PZ 0.47781 21 3S 0.43488 22 3PX 0.06579 23 3PY 0.16954 24 3PZ 0.26758 25 4XX 0.02010 26 4YY 0.00159 27 4ZZ -0.02751 28 4XY 0.02989 29 4XZ 0.01664 30 4YZ 0.00599 31 3 O 1S 1.99255 32 2S 0.92020 33 2PX 0.99142 34 2PY 1.04718 35 2PZ 0.82329 36 3S 1.00969 37 3PX 0.43937 38 3PY 0.58783 39 3PZ 0.52149 40 4XX -0.00185 41 4YY -0.00971 42 4ZZ -0.00768 43 4XY 0.00871 44 4XZ 0.00980 45 4YZ 0.00205 46 4 Br 1S 2.00258 47 2S 2.18279 48 3S 0.74373 49 4S 1.67252 50 5S 1.18752 51 6S 0.83615 52 7PX 1.99742 53 7PY 1.99666 54 7PZ 1.99737 55 8PX 1.99415 56 8PY 1.99147 57 8PZ 1.99383 58 9PX 1.04337 59 9PY 0.78209 60 9PZ 1.00225 61 10PX 0.92564 62 10PY 0.52239 63 10PZ 0.91983 64 11XX 1.05482 65 11YY 1.05457 66 11ZZ 1.05500 67 11XY 1.99050 68 11XZ 1.99096 69 11YZ 1.99059 70 12XX 0.04836 71 12YY 0.10745 72 12ZZ 0.05180 73 12XY 0.01608 74 12XZ 0.00941 75 12YZ 0.01499 76 5 H 1S 0.51608 77 2S 0.27660 78 6 H 1S 0.51608 79 2S 0.27660 80 7 H 1S 0.52041 81 2S 0.28640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283065 0.318240 -0.060518 -0.102209 0.359902 0.359902 2 C 0.318240 4.509244 0.581366 0.250571 -0.021976 -0.021976 3 O -0.060518 0.581366 7.876505 -0.067173 0.000947 0.000947 4 Br -0.102209 0.250571 -0.067173 35.084216 0.002782 0.002782 5 H 0.359902 -0.021976 0.000947 0.002782 0.494418 -0.022203 6 H 0.359902 -0.021976 0.000947 0.002782 -0.022203 0.494418 7 H 0.346853 -0.023501 0.002269 0.005326 -0.021194 -0.021194 7 1 C 0.346853 2 C -0.023501 3 O 0.002269 4 Br 0.005326 5 H -0.021194 6 H -0.021194 7 H 0.518246 Mulliken charges: 1 1 C -0.505234 2 C 0.408031 3 O -0.334342 4 Br -0.176295 5 H 0.207324 6 H 0.207324 7 H 0.193193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.102606 2 C 0.408031 3 O -0.334342 4 Br -0.176295 Electronic spatial extent (au): = 495.3455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4208 Y= -1.4677 Z= 0.0000 Tot= 2.8310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6704 YY= -34.0268 ZZ= -34.9610 XY= 4.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4510 YY= 1.1926 ZZ= 0.2584 XY= 4.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1950 YYY= 23.5150 ZZZ= 0.0000 XYY= -5.5241 XXY= 8.5525 XXZ= 0.0000 XZZ= 0.4771 YZZ= 6.2360 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -158.6089 YYYY= -357.4964 ZZZZ= -41.6572 XXXY= -5.6737 XXXZ= 0.0000 YYYX= -0.9449 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -93.1974 XXZZ= -30.5215 YYZZ= -70.0217 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.4092 N-N= 2.260733552338D+02 E-N=-6.943851851463D+03 KE= 2.707911238160D+03 Symmetry A' KE= 2.325162749606D+03 Symmetry A" KE= 3.827484885538D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.902826 583.627497 2 O -61.865855 119.611183 3 O -56.386206 117.129406 4 O -56.383212 117.148053 5 O -56.382874 117.146152 6 O -19.198130 29.026862 7 O -10.346378 15.886919 8 O -10.228409 15.880565 9 O -8.578030 27.623726 10 O -6.530646 26.131180 11 O -6.520498 26.149046 12 O -6.519174 26.149044 13 O -2.646617 21.385047 14 O -2.644040 21.396160 15 O -2.642995 21.394696 16 O -2.634907 21.403858 17 O -2.634874 21.403528 18 O -1.103865 2.737824 19 O -0.802653 2.186111 20 O -0.750077 2.827368 21 O -0.561576 2.179821 22 O -0.489933 1.613953 23 O -0.479809 1.205426 24 O -0.477855 2.017504 25 O -0.418035 1.612759 26 O -0.406061 1.645014 27 O -0.297607 2.463447 28 O -0.292965 2.426687 29 O -0.283448 2.546783 30 V -0.043898 2.016673 31 V -0.010382 2.568130 32 V 0.093011 1.028903 33 V 0.131298 1.024175 34 V 0.143198 1.003693 35 V 0.220428 1.754070 36 V 0.252097 1.554279 37 V 0.281519 1.637527 38 V 0.429124 2.299635 39 V 0.444336 2.163669 40 V 0.456879 2.058366 41 V 0.467524 2.023295 42 V 0.472913 2.765552 43 V 0.495714 2.903577 44 V 0.506968 3.266806 45 V 0.545976 2.249901 46 V 0.592431 2.404773 47 V 0.647204 2.608501 48 V 0.676462 3.177141 49 V 0.683412 2.191564 50 V 0.763206 2.451167 51 V 0.790791 2.848756 52 V 0.834048 2.581442 53 V 0.867892 2.454734 54 V 0.877830 2.407784 55 V 0.921955 2.684350 56 V 0.944502 2.590354 57 V 0.990864 3.318340 58 V 1.073850 3.100846 59 V 1.303388 2.378859 60 V 1.374270 2.614481 61 V 1.532352 5.494306 62 V 1.535552 2.784851 63 V 1.565580 3.539970 64 V 1.709070 3.081877 65 V 1.784805 3.531395 66 V 1.792901 2.970338 67 V 1.823431 3.155824 68 V 2.034408 3.304335 69 V 2.038483 3.520183 70 V 2.141271 3.699590 71 V 2.271301 3.651832 72 V 2.353517 3.925162 73 V 2.511886 4.557904 74 V 2.578361 3.870215 75 V 2.818512 4.458991 76 V 2.950392 5.161765 77 V 3.919683 10.430374 78 V 4.070835 10.484036 79 V 4.345537 10.367455 80 V 8.607794 33.252436 81 V 72.728204 335.622563 Total kinetic energy from orbitals= 2.707911238160D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402155/Gau-24971.EIn" output file "/scratch/webmo-13362/402155/Gau-24971.EOu" message file "/scratch/webmo-13362/402155/Gau-24971.EMs" fchk file "/scratch/webmo-13362/402155/Gau-24971.EFC" mat. el file "/scratch/webmo-13362/402155/Gau-24971.EUF" Writing Wrt12E file "/scratch/webmo-13362/402155/Gau-24971.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 3321 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: C2H3OBr acetyl bromide NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.22838 2 C 1 s Val( 2s) 1.14835 -0.24816 3 C 1 s Ryd( 3s) 0.00038 1.23724 4 C 1 s Ryd( 4s) 0.00002 4.17689 5 C 1 px Val( 2p) 1.12744 -0.12300 6 C 1 px Ryd( 3p) 0.00113 0.52087 7 C 1 py Val( 2p) 1.23167 -0.12918 8 C 1 py Ryd( 3p) 0.00214 0.60647 9 C 1 pz Val( 2p) 1.26761 -0.13721 10 C 1 pz Ryd( 3p) 0.00031 0.58601 11 C 1 dxy Ryd( 3d) 0.00087 1.96646 12 C 1 dxz Ryd( 3d) 0.00083 2.02536 13 C 1 dyz Ryd( 3d) 0.00066 1.81028 14 C 1 dx2y2 Ryd( 3d) 0.00099 2.09959 15 C 1 dz2 Ryd( 3d) 0.00109 2.04144 16 C 2 s Cor( 1s) 2.00000 -10.34634 17 C 2 s Val( 2s) 0.93379 -0.22906 18 C 2 s Ryd( 3s) 0.00781 1.03922 19 C 2 s Ryd( 4s) 0.00012 3.88449 20 C 2 px Val( 2p) 0.83858 0.00537 21 C 2 px Ryd( 3p) 0.02153 0.64451 22 C 2 py Val( 2p) 0.89719 -0.13028 23 C 2 py Ryd( 3p) 0.00660 0.73252 24 C 2 pz Val( 2p) 0.75076 -0.16885 25 C 2 pz Ryd( 3p) 0.00272 0.54514 26 C 2 dxy Ryd( 3d) 0.00244 2.32473 27 C 2 dxz Ryd( 3d) 0.00182 2.07976 28 C 2 dyz Ryd( 3d) 0.00088 1.79465 29 C 2 dx2y2 Ryd( 3d) 0.00355 2.29670 30 C 2 dz2 Ryd( 3d) 0.00062 2.06470 31 O 3 s Cor( 1s) 2.00000 -19.19802 32 O 3 s Val( 2s) 1.68984 -0.71012 33 O 3 s Ryd( 3s) 0.00108 1.78679 34 O 3 s Ryd( 4s) 0.00003 3.45225 35 O 3 px Val( 2p) 1.66763 -0.33928 36 O 3 px Ryd( 3p) 0.00060 1.15579 37 O 3 py Val( 2p) 1.71390 -0.30592 38 O 3 py Ryd( 3p) 0.00301 1.10075 39 O 3 pz Val( 2p) 1.36886 -0.28772 40 O 3 pz Ryd( 3p) 0.00067 0.96724 41 O 3 dxy Ryd( 3d) 0.00516 2.21946 42 O 3 dxz Ryd( 3d) 0.00393 1.90839 43 O 3 dyz Ryd( 3d) 0.00078 1.80112 44 O 3 dx2y2 Ryd( 3d) 0.00487 2.17911 45 O 3 dz2 Ryd( 3d) 0.00173 1.97288 46 Br 4 s Cor( 2s) 2.00000 -50.88663 47 Br 4 s Cor( 1s) 2.00000 -475.12513 48 Br 4 s Cor( 3s) 1.99993 -27.29500 49 Br 4 s Val( 4s) 1.91566 -0.73468 50 Br 4 s Ryd( 5s) 0.00153 0.44542 51 Br 4 s Ryd( 6s) 0.00007 1.59483 52 Br 4 s Ryd( 7s) 0.00000 47.92042 53 Br 4 s Ryd( 8s) 0.00000 33.16526 54 Br 4 px Cor( 2p) 2.00000 -23.88507 55 Br 4 px Cor( 3p) 2.00000 -39.01694 56 Br 4 px Val( 4p) 1.97001 -0.28286 57 Br 4 px Ryd( 5p) 0.00045 0.54862 58 Br 4 py Cor( 2p) 2.00000 -23.89487 59 Br 4 py Cor( 3p) 1.99998 -39.02140 60 Br 4 py Val( 4p) 1.29668 -0.24699 61 Br 4 py Ryd( 5p) 0.00228 0.60753 62 Br 4 pz Cor( 2p) 2.00000 -23.88617 63 Br 4 pz Cor( 3p) 2.00000 -39.01746 64 Br 4 pz Val( 4p) 1.91014 -0.28469 65 Br 4 pz Ryd( 5p) 0.00033 0.53504 66 Br 4 dxy Cor( 3d) 2.00000 -2.64300 67 Br 4 dxy Ryd( 4d) 0.00115 0.84322 68 Br 4 dxz Cor( 3d) 2.00000 -2.63497 69 Br 4 dxz Ryd( 4d) 0.00009 0.48118 70 Br 4 dyz Cor( 3d) 2.00000 -2.64398 71 Br 4 dyz Ryd( 4d) 0.00154 0.57660 72 Br 4 dx2y2 Cor( 3d) 1.99999 -2.64312 73 Br 4 dx2y2 Ryd( 4d) 0.00391 0.84879 74 Br 4 dz2 Cor( 3d) 2.00000 -2.63835 75 Br 4 dz2 Ryd( 4d) 0.00115 0.62357 76 H 5 s Val( 1s) 0.72195 0.07010 77 H 5 s Ryd( 2s) 0.00075 0.62202 78 H 6 s Val( 1s) 0.72195 0.07010 79 H 6 s Ryd( 2s) 0.00075 0.62202 80 H 7 s Val( 1s) 0.73415 0.07647 81 H 7 s Ryd( 2s) 0.00157 0.61857 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.78349 1.99999 4.77507 0.00843 6.78349 C 2 0.53159 2.00000 3.42033 0.04808 5.46841 O 3 -0.46209 2.00000 6.44023 0.02187 8.46209 Br 4 -0.10488 27.99988 7.09248 0.01251 35.10488 H 5 0.27730 0.00000 0.72195 0.00075 0.72270 H 6 0.27730 0.00000 0.72195 0.00075 0.72270 H 7 0.26428 0.00000 0.73415 0.00157 0.73572 ==================================================================== * Total * 0.00000 33.99987 23.90616 0.09397 58.00000 Natural Population --------------------------------------------------------- Core 33.99987 ( 99.9996% of 34) Valence 23.90616 ( 99.6090% of 24) Natural Minimal Basis 57.90603 ( 99.8380% of 58) Natural Rydberg Basis 0.09397 ( 0.1620% of 58) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.15)2p( 3.63) C 2 [core]2s( 0.93)2p( 2.49)3s( 0.01)3p( 0.03)3d( 0.01) O 3 [core]2s( 1.69)2p( 4.75)3d( 0.02) Br 4 [core]4s( 1.92)4p( 5.18)4d( 0.01) H 5 1s( 0.72) H 6 1s( 0.72) H 7 1s( 0.73) 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 56.58349 1.41651 17 6 0 6 2 3 2 2 1.85 56.58349 1.41651 17 6 0 6 2 3 3 2 1.78 56.58349 1.41651 17 6 0 6 2 3 4 2 1.75 57.50131 0.49869 17 7 0 5 0 2 5 2 1.42 57.50131 0.49869 17 7 0 5 0 2 6 2 1.75 57.50131 0.49869 17 7 0 5 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 33.99987 (100.000% of 34) Valence Lewis 23.50144 ( 97.923% of 24) ================== ============================= Total Lewis 57.50131 ( 99.140% of 58) ----------------------------------------------------- Valence non-Lewis 0.44649 ( 0.770% of 58) Rydberg non-Lewis 0.05221 ( 0.090% of 58) ================== ============================= Total non-Lewis 0.49869 ( 0.860% of 58) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) 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. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 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 ( 2)Br 4 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 6. (1.99993) CR ( 3)Br 4 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 7. (2.00000) CR ( 4)Br 4 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 8. (2.00000) CR ( 5)Br 4 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 9. (2.00000) CR ( 6)Br 4 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 10. (1.99998) CR ( 7)Br 4 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 11. (2.00000) CR ( 8)Br 4 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 12. (2.00000) CR ( 9)Br 4 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 13. (2.00000) CR (10)Br 4 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 14. (2.00000) CR (11)Br 4 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 15. (2.00000) CR (12)Br 4 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 16. (1.99999) CR (13)Br 4 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 17. (2.00000) CR (14)Br 4 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 18. (1.97452) LP ( 1) O 3 s( 53.90%)p 0.85( 46.02%)d 0.00( 0.08%) 0.0000 0.7341 0.0117 -0.0006 0.6444 0.0023 -0.2122 -0.0006 0.0000 0.0000 0.0148 0.0000 0.0000 -0.0181 0.0150 19. (1.75620) LP ( 2) O 3 s( 0.66%)p99.99( 99.09%)d 0.37( 0.25%) 0.0000 0.0815 0.0020 0.0022 -0.3937 -0.0014 -0.9142 -0.0090 0.0000 0.0000 0.0329 0.0000 0.0000 0.0371 -0.0003 20. (1.99585) LP ( 1)Br 4 s( 89.59%)p 0.12( 10.41%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9465 0.0060 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0120 0.0007 0.0000 0.0000 -0.3223 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0000 -0.0019 21. (1.97789) LP ( 2)Br 4 s( 0.18%)p99.99( 99.79%)d 0.12( 0.02%) 0.0000 0.0000 0.0000 0.0424 0.0060 -0.0002 0.0001 0.0001 0.0000 0.0000 0.9951 -0.0093 0.0000 0.0000 0.0874 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0027 22. (1.91155) LP ( 3)Br 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0109 0.0000 0.0000 0.0000 -0.0021 0.0000 -0.0249 0.0000 0.0000 0.0000 0.0000 23. (1.99011) BD ( 1) C 1- C 2 ( 49.94%) 0.7067* C 1 s( 25.58%)p 2.91( 74.34%)d 0.00( 0.08%) 0.0000 0.5056 -0.0121 -0.0021 0.7676 0.0116 0.3925 0.0105 0.0000 0.0000 0.0208 0.0000 0.0000 0.0144 -0.0132 ( 50.06%) 0.7075* C 2 s( 44.07%)p 1.27( 55.87%)d 0.00( 0.06%) 0.0000 0.6639 0.0029 -0.0010 -0.6672 -0.0069 -0.3367 -0.0095 0.0000 0.0000 0.0182 0.0000 0.0000 0.0150 -0.0087 24. (1.97018) BD ( 1) C 1- H 5 ( 63.52%) 0.7970* C 1 s( 24.36%)p 3.10( 75.56%)d 0.00( 0.08%) 0.0000 0.4936 0.0025 0.0008 -0.4462 -0.0077 0.2383 -0.0112 0.7067 -0.0052 -0.0071 -0.0167 0.0160 0.0028 0.0151 ( 36.48%) 0.6040* H 5 s(100.00%) 1.0000 0.0006 25. (1.97018) BD ( 1) C 1- H 6 ( 63.52%) 0.7970* C 1 s( 24.36%)p 3.10( 75.56%)d 0.00( 0.08%) 0.0000 0.4936 0.0025 0.0008 -0.4462 -0.0077 0.2383 -0.0112 -0.7067 0.0052 -0.0071 0.0167 -0.0160 0.0028 0.0151 ( 36.48%) 0.6040* H 6 s(100.00%) 1.0000 0.0006 26. (1.98044) BD ( 1) C 1- H 7 ( 63.25%) 0.7953* C 1 s( 25.71%)p 2.89( 74.21%)d 0.00( 0.08%) 0.0000 0.5070 0.0023 0.0006 0.1038 -0.0137 -0.8551 0.0038 0.0000 0.0000 -0.0096 0.0000 0.0000 -0.0212 -0.0158 ( 36.75%) 0.6062* H 7 s(100.00%) 1.0000 0.0027 27. (1.99769) BD ( 1) C 2- O 3 ( 32.57%) 0.5707* C 2 s( 33.96%)p 1.94( 65.88%)d 0.00( 0.16%) 0.0000 0.5790 -0.0660 0.0046 0.7393 0.0779 -0.3247 -0.0279 0.0000 0.0000 -0.0260 0.0000 0.0000 0.0267 -0.0159 ( 67.43%) 0.8212* O 3 s( 45.42%)p 1.19( 54.15%)d 0.01( 0.43%) 0.0000 0.6737 -0.0195 0.0008 -0.6522 0.0074 0.3407 -0.0053 0.0000 0.0000 -0.0451 0.0000 0.0000 0.0358 -0.0307 28. (1.99280) BD ( 2) C 2- O 3 ( 33.28%) 0.5769* C 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0054 0.0000 0.0455 -0.0219 0.0000 0.0000 ( 66.72%) 0.8168* O 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0107 0.0000 -0.0535 0.0240 0.0000 0.0000 29. (1.98403) BD ( 1) C 2-Br 4 ( 43.72%) 0.6612* C 2 s( 22.16%)p 3.51( 77.68%)d 0.01( 0.15%) 0.0000 0.4682 0.0489 -0.0011 0.0214 0.0211 0.8803 -0.0327 0.0000 0.0000 -0.0066 0.0000 0.0000 -0.0343 -0.0180 ( 56.28%) 0.7502*Br 4 s( 10.30%)p 8.66( 89.25%)d 0.04( 0.45%) 0.0000 0.0000 0.0000 -0.3191 0.0344 0.0002 -0.0001 -0.0001 0.0000 0.0000 0.0957 0.0075 0.0000 0.0000 -0.9390 -0.0404 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0584 0.0000 -0.0312 ---------------- non-Lewis ---------------------------------------------------- 30. (0.04695) BD*( 1) C 1- C 2 ( 50.06%) 0.7075* C 1 s( 25.58%)p 2.91( 74.34%)d 0.00( 0.08%) 0.0000 -0.5056 0.0121 0.0021 -0.7676 -0.0116 -0.3925 -0.0105 0.0000 0.0000 -0.0208 0.0000 0.0000 -0.0144 0.0132 ( 49.94%) -0.7067* C 2 s( 44.07%)p 1.27( 55.87%)d 0.00( 0.06%) 0.0000 -0.6639 -0.0029 0.0010 0.6672 0.0069 0.3367 0.0095 0.0000 0.0000 -0.0182 0.0000 0.0000 -0.0150 0.0087 31. (0.00499) BD*( 1) C 1- H 5 ( 36.48%) 0.6040* C 1 s( 24.36%)p 3.10( 75.56%)d 0.00( 0.08%) 0.0000 -0.4936 -0.0025 -0.0008 0.4462 0.0077 -0.2383 0.0112 -0.7067 0.0052 0.0071 0.0167 -0.0160 -0.0028 -0.0151 ( 63.52%) -0.7970* H 5 s(100.00%) -1.0000 -0.0006 32. (0.00499) BD*( 1) C 1- H 6 ( 36.48%) 0.6040* C 1 s( 24.36%)p 3.10( 75.56%)d 0.00( 0.08%) 0.0000 -0.4936 -0.0025 -0.0008 0.4462 0.0077 -0.2383 0.0112 0.7067 -0.0052 0.0071 -0.0167 0.0160 -0.0028 -0.0151 ( 63.52%) -0.7970* H 6 s(100.00%) -1.0000 -0.0006 33. (0.01000) BD*( 1) C 1- H 7 ( 36.75%) 0.6062* C 1 s( 25.71%)p 2.89( 74.21%)d 0.00( 0.08%) 0.0000 -0.5070 -0.0023 -0.0006 -0.1038 0.0137 0.8551 -0.0038 0.0000 0.0000 0.0096 0.0000 0.0000 0.0212 0.0158 ( 63.25%) -0.7953* H 7 s(100.00%) -1.0000 -0.0027 34. (0.01938) BD*( 1) C 2- O 3 ( 67.43%) 0.8212* C 2 s( 33.96%)p 1.94( 65.88%)d 0.00( 0.16%) 0.0000 0.5790 -0.0660 0.0046 0.7393 0.0779 -0.3247 -0.0279 0.0000 0.0000 -0.0260 0.0000 0.0000 0.0267 -0.0159 ( 32.57%) -0.5707* O 3 s( 45.42%)p 1.19( 54.15%)d 0.01( 0.43%) 0.0000 0.6737 -0.0195 0.0008 -0.6522 0.0074 0.3407 -0.0053 0.0000 0.0000 -0.0451 0.0000 0.0000 0.0358 -0.0307 35. (0.13242) BD*( 2) C 2- O 3 ( 66.72%) 0.8168* C 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0054 0.0000 0.0455 -0.0219 0.0000 0.0000 ( 33.28%) -0.5769* O 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0107 0.0000 -0.0535 0.0240 0.0000 0.0000 36. (0.22778) BD*( 1) C 2-Br 4 ( 56.28%) 0.7502* C 2 s( 22.16%)p 3.51( 77.68%)d 0.01( 0.15%) 0.0000 0.4682 0.0489 -0.0011 0.0214 0.0211 0.8803 -0.0327 0.0000 0.0000 -0.0066 0.0000 0.0000 -0.0343 -0.0180 ( 43.72%) -0.6612*Br 4 s( 10.30%)p 8.66( 89.25%)d 0.04( 0.45%) 0.0000 0.0000 0.0000 -0.3191 0.0344 0.0002 -0.0001 -0.0001 0.0000 0.0000 0.0957 0.0075 0.0000 0.0000 -0.9390 -0.0404 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0584 0.0000 -0.0312 37. (0.00209) RY ( 1) C 1 s( 0.66%)p99.99( 98.00%)d 2.03( 1.34%) 0.0000 0.0003 0.0806 -0.0103 0.0114 0.4003 -0.0118 -0.9053 0.0000 0.0000 0.0043 0.0000 0.0000 0.1150 0.0115 38. (0.00061) RY ( 2) C 1 s( 30.53%)p 1.61( 49.24%)d 0.66( 20.23%) 0.0000 -0.0049 0.5523 -0.0159 0.0134 -0.6470 0.0132 -0.2709 0.0000 0.0000 0.3504 0.0000 0.0000 -0.2762 -0.0568 39. (0.00038) RY ( 3) C 1 s( 0.00%)p 1.00( 63.65%)d 0.57( 36.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0181 0.7976 0.0000 0.5973 0.0819 0.0000 0.0000 40. (0.00023) RY ( 4) C 1 s( 30.85%)p 0.38( 11.79%)d 1.86( 57.37%) 0.0000 0.0052 0.5319 -0.1599 -0.0082 0.2417 -0.0231 0.2426 0.0000 0.0000 0.3331 0.0000 0.0000 0.6455 0.2145 41. (0.00008) RY ( 5) C 1 s( 2.05%)p14.37( 29.47%)d33.39( 68.48%) 42. (0.00002) RY ( 6) C 1 s( 0.00%)p 1.00( 24.73%)d 3.04( 75.27%) 43. (0.00002) RY ( 7) C 1 s( 48.16%)p 0.04( 1.80%)d 1.04( 50.04%) 44. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 11.73%)d 7.53( 88.27%) 45. (0.00000) RY ( 9) C 1 s( 79.14%)p 0.10( 7.85%)d 0.16( 13.02%) 46. (0.00000) RY (10) C 1 s( 8.60%)p 0.24( 2.09%)d10.38( 89.31%) 47. (0.02320) RY ( 1) C 2 s( 12.36%)p 7.02( 86.80%)d 0.07( 0.83%) 0.0000 0.0613 0.3453 0.0253 0.0802 -0.8782 -0.0199 0.2999 0.0000 0.0000 0.0882 0.0000 0.0000 0.0229 0.0040 48. (0.00607) RY ( 2) C 2 s( 18.18%)p 0.11( 2.01%)d 4.39( 79.81%) 0.0000 0.0026 0.4263 0.0111 0.0053 0.1180 -0.0613 0.0487 0.0000 0.0000 -0.4856 0.0000 0.0000 -0.7383 -0.1313 49. (0.00337) RY ( 3) C 2 s( 0.00%)p 1.00( 74.65%)d 0.34( 25.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0133 0.8639 0.0000 0.1668 -0.4751 0.0000 0.0000 50. (0.00315) RY ( 4) C 2 s( 1.54%)p57.56( 88.75%)d 6.29( 9.71%) 0.0000 -0.0175 0.1196 -0.0285 0.0172 -0.2434 -0.0315 -0.9094 0.0000 0.0000 0.2478 0.0000 0.0000 -0.1883 -0.0133 51. (0.00119) RY ( 5) C 2 s( 0.00%)p 1.00( 9.66%)d 9.35( 90.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0487 -0.3069 0.0000 0.9214 -0.2332 0.0000 0.0000 52. (0.00064) RY ( 6) C 2 s( 15.14%)p 0.44( 6.61%)d 5.17( 78.25%) 0.0000 -0.0151 0.3822 0.0715 -0.0116 0.0156 -0.0031 -0.2563 0.0000 0.0000 -0.6301 0.0000 0.0000 0.6208 0.0062 53. (0.00011) RY ( 7) C 2 s( 55.46%)p 0.28( 15.45%)d 0.52( 29.09%) 0.0000 -0.0036 0.7161 -0.2046 0.0298 0.3734 -0.0347 0.1138 0.0000 0.0000 0.5178 0.0000 0.0000 0.1465 -0.0361 54. (0.00009) RY ( 8) C 2 s( 90.45%)p 0.01( 0.66%)d 0.10( 8.89%) 55. (0.00000) RY ( 9) C 2 s( 6.67%)p 0.04( 0.29%)d13.96( 93.05%) 56. (0.00000) RY (10) C 2 s( 0.00%)p 1.00( 15.95%)d 5.27( 84.05%) 57. (0.00331) RY ( 1) O 3 s( 0.04%)p99.99( 99.76%)d 4.63( 0.19%) 0.0000 -0.0011 -0.0108 0.0173 0.0026 -0.3697 0.0076 -0.9278 0.0000 0.0000 0.0171 0.0000 0.0000 -0.0373 0.0159 58. (0.00063) RY ( 2) O 3 s( 0.00%)p 1.00( 98.70%)d 0.01( 1.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 0.9934 0.0000 -0.0195 -0.1124 0.0000 0.0000 59. (0.00036) RY ( 3) O 3 s( 85.51%)p 0.09( 7.49%)d 0.08( 7.01%) 0.0000 0.0122 0.9204 0.0885 -0.0342 -0.2511 0.0187 0.1014 0.0000 0.0000 0.1577 0.0000 0.0000 -0.1060 0.1843 60. (0.00009) RY ( 4) O 3 s( 18.42%)p 1.50( 27.69%)d 2.93( 53.90%) 61. (0.00002) RY ( 5) O 3 s( 6.46%)p 0.57( 3.69%)d13.90( 89.85%) 62. (0.00001) RY ( 6) O 3 s( 30.33%)p 1.59( 48.21%)d 0.71( 21.46%) 63. (0.00001) RY ( 7) O 3 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 64. (0.00000) RY ( 8) O 3 s( 0.00%)p 1.00( 0.89%)d99.99( 99.11%) 65. (0.00000) RY ( 9) O 3 s( 56.71%)p 0.24( 13.44%)d 0.53( 29.85%) 66. (0.00000) RY (10) O 3 s( 2.54%)p 0.18( 0.46%)d38.14( 97.00%) 67. (0.00201) RY ( 1)Br 4 s( 13.95%)p 3.87( 54.05%)d 2.29( 31.99%) 0.0000 0.0000 0.0000 0.0172 0.3300 -0.1742 0.0033 0.0008 0.0000 0.0000 -0.0153 -0.0404 0.0000 0.0000 0.0703 -0.7306 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3139 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3188 0.0000 -0.3461 68. (0.00072) RY ( 2)Br 4 s( 0.09%)p99.99( 24.77%)d99.99( 75.14%) 0.0000 0.0000 0.0000 0.0039 0.0267 -0.0092 0.0063 -0.0012 0.0000 0.0000 0.0059 -0.4733 0.0000 0.0000 0.0139 -0.1534 0.0000 0.0000 0.0000 0.0000 0.0000 0.8222 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2566 0.0000 -0.0975 69. (0.00049) RY ( 3)Br 4 s( 0.00%)p 1.00( 21.69%)d 3.61( 78.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 -0.4654 0.0000 0.0000 0.0000 -0.2633 0.0000 0.8449 0.0000 0.0000 0.0000 0.0000 70. (0.00006) RY ( 4)Br 4 s( 51.02%)p 0.17( 8.86%)d 0.79( 40.12%) 71. (0.00006) RY ( 5)Br 4 s( 0.00%)p 1.00( 1.42%)d69.29( 98.58%) 72. (0.00004) RY ( 6)Br 4 s( 8.15%)p 8.91( 72.60%)d 2.36( 19.26%) 73. (0.00004) RY ( 7)Br 4 s( 18.47%)p 0.66( 12.24%)d 3.75( 69.29%) 74. (0.00001) RY ( 8)Br 4 s( 82.27%)p 0.16( 12.80%)d 0.06( 4.93%) 75. (0.00000) RY ( 9)Br 4 s( 59.97%)p 0.18( 11.01%)d 0.48( 29.03%) 76. (0.00000) RY (10)Br 4 s( 0.00%)p 1.00( 76.95%)d 0.30( 23.05%) 77. (0.00000) RY (11)Br 4 s( 94.76%)p 0.01( 1.04%)d 0.04( 4.20%) 78. (0.00000) RY (12)Br 4 s( 71.24%)p 0.04( 3.18%)d 0.36( 25.58%) 79. (0.00075) RY ( 1) H 5 s(100.00%) -0.0006 1.0000 80. (0.00075) RY ( 1) H 6 s(100.00%) -0.0006 1.0000 81. (0.00158) RY ( 1) H 7 s(100.00%) -0.0027 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 =============================================================================== 18. LP ( 1) O 3 -- -- 90.0 342.8 -- -- -- -- 19. LP ( 2) O 3 -- -- 90.0 245.3 -- -- -- -- 21. LP ( 2)Br 4 -- -- 90.0 186.0 -- -- -- -- 22. LP ( 3)Br 4 -- -- 1.9 263.8 -- -- -- -- 23. BD ( 1) C 1- C 2 90.0 26.5 90.0 27.6 1.1 -- -- -- 27. BD ( 1) C 2- O 3 90.0 335.2 -- -- -- 90.0 152.7 2.5 28. BD ( 2) C 2- O 3 90.0 335.2 2.0 337.0 88.0 0.7 156.1 89.3 29. BD ( 1) C 2-Br 4 90.0 95.6 90.0 89.3 6.2 -- -- -- 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 18. LP ( 1) O 3 30. BD*( 1) C 1- C 2 2.61 0.93 0.044 18. LP ( 1) O 3 36. BD*( 1) C 2-Br 4 0.55 0.59 0.016 18. LP ( 1) O 3 47. RY ( 1) C 2 14.27 1.22 0.118 18. LP ( 1) O 3 62. RY ( 6) O 3 0.62 2.22 0.033 19. LP ( 2) O 3 30. BD*( 1) C 1- C 2 17.19 0.66 0.095 19. LP ( 2) O 3 36. BD*( 1) C 2-Br 4 61.44 0.32 0.125 19. LP ( 2) O 3 48. RY ( 2) C 2 4.55 2.35 0.092 19. LP ( 2) O 3 53. RY ( 7) C 2 0.92 1.66 0.035 19. LP ( 2) O 3 57. RY ( 1) O 3 0.55 1.39 0.025 19. LP ( 2) O 3 61. RY ( 5) O 3 0.81 2.30 0.038 20. LP ( 1)Br 4 50. RY ( 4) C 2 1.09 1.58 0.037 21. LP ( 2)Br 4 30. BD*( 1) C 1- C 2 1.50 0.64 0.028 21. LP ( 2)Br 4 33. BD*( 1) C 1- H 7 0.79 0.71 0.021 21. LP ( 2)Br 4 34. BD*( 1) C 2- O 3 3.91 0.89 0.053 21. LP ( 2)Br 4 47. RY ( 1) C 2 0.66 0.93 0.022 22. LP ( 3)Br 4 35. BD*( 2) C 2- O 3 14.17 0.26 0.055 22. LP ( 3)Br 4 49. RY ( 3) C 2 0.81 1.16 0.027 23. BD ( 1) C 1- C 2 36. BD*( 1) C 2-Br 4 0.64 0.64 0.018 23. BD ( 1) C 1- C 2 57. RY ( 1) O 3 1.28 1.71 0.042 24. BD ( 1) C 1- H 5 34. BD*( 1) C 2- O 3 2.02 1.12 0.042 24. BD ( 1) C 1- H 5 35. BD*( 2) C 2- O 3 5.75 0.49 0.047 25. BD ( 1) C 1- H 6 34. BD*( 1) C 2- O 3 2.02 1.12 0.042 25. BD ( 1) C 1- H 6 35. BD*( 2) C 2- O 3 5.75 0.49 0.047 26. BD ( 1) C 1- H 7 34. BD*( 1) C 2- O 3 0.58 1.12 0.023 26. BD ( 1) C 1- H 7 36. BD*( 1) C 2-Br 4 5.54 0.52 0.048 26. BD ( 1) C 1- H 7 47. RY ( 1) C 2 0.60 1.16 0.024 28. BD ( 2) C 2- O 3 31. BD*( 1) C 1- H 5 1.26 0.85 0.029 28. BD ( 2) C 2- O 3 32. BD*( 1) C 1- H 6 1.26 0.85 0.029 29. BD ( 1) C 2-Br 4 30. BD*( 1) C 1- C 2 1.88 0.88 0.036 29. BD ( 1) C 2-Br 4 33. BD*( 1) C 1- H 7 2.23 0.95 0.041 29. BD ( 1) C 2-Br 4 36. BD*( 1) C 2-Br 4 1.34 0.54 0.024 29. BD ( 1) C 2-Br 4 37. RY ( 1) C 1 0.95 1.20 0.030 29. BD ( 1) C 2-Br 4 57. RY ( 1) O 3 1.90 1.61 0.049 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H3OBr) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.22838 2. CR ( 1) C 2 2.00000 -10.34634 3. CR ( 1) O 3 2.00000 -19.19802 4. CR ( 1)Br 4 2.00000 -50.88663 5. CR ( 2)Br 4 2.00000 -475.12513 6. CR ( 3)Br 4 1.99993 -27.29500 7. CR ( 4)Br 4 2.00000 -23.88507 8. CR ( 5)Br 4 2.00000 -39.01694 9. CR ( 6)Br 4 2.00000 -23.89487 10. CR ( 7)Br 4 1.99998 -39.02140 11. CR ( 8)Br 4 2.00000 -23.88617 12. CR ( 9)Br 4 2.00000 -39.01746 13. CR (10)Br 4 2.00000 -2.64300 14. CR (11)Br 4 2.00000 -2.63497 15. CR (12)Br 4 2.00000 -2.64398 16. CR (13)Br 4 1.99999 -2.64312 17. CR (14)Br 4 2.00000 -2.63835 18. LP ( 1) O 3 1.97452 -0.57507 47(v),30(v),62(g),36(v) 19. LP ( 2) O 3 1.75620 -0.30335 36(v),30(v),48(v),53(v) 61(g),57(g) 20. LP ( 1)Br 4 1.99585 -0.70566 50(v) 21. LP ( 2)Br 4 1.97789 -0.28441 34(v),30(v),33(r),47(v) 22. LP ( 3)Br 4 1.91155 -0.28473 35(v),49(v) 23. BD ( 1) C 1- C 2 1.99011 -0.62792 57(v),36(g) 24. BD ( 1) C 1- H 5 1.97018 -0.51191 35(v),34(v) 25. BD ( 1) C 1- H 6 1.97018 -0.51191 35(v),34(v) 26. BD ( 1) C 1- H 7 1.98044 -0.51158 36(v),47(v),34(v) 27. BD ( 1) C 2- O 3 1.99769 -0.99642 28. BD ( 2) C 2- O 3 1.99280 -0.43017 31(v),32(v) 29. BD ( 1) C 2-Br 4 1.98403 -0.52442 33(v),57(v),30(g),36(g) 37(v) ------ non-Lewis ---------------------------------- 30. BD*( 1) C 1- C 2 0.04695 0.35599 31. BD*( 1) C 1- H 5 0.00499 0.41797 32. BD*( 1) C 1- H 6 0.00499 0.41797 33. BD*( 1) C 1- H 7 0.01000 0.42752 34. BD*( 1) C 2- O 3 0.01938 0.60465 35. BD*( 2) C 2- O 3 0.13242 -0.02043 36. BD*( 1) C 2-Br 4 0.22778 0.01335 37. RY ( 1) C 1 0.00209 0.67538 38. RY ( 2) C 1 0.00061 1.02589 39. RY ( 3) C 1 0.00038 1.13742 40. RY ( 4) C 1 0.00023 1.79254 41. RY ( 5) C 1 0.00008 1.55185 42. RY ( 6) C 1 0.00002 1.64141 43. RY ( 7) C 1 0.00002 2.86543 44. RY ( 8) C 1 0.00000 1.63830 45. RY ( 9) C 1 0.00000 2.77311 46. RY (10) C 1 0.00000 1.95006 47. RY ( 1) C 2 0.02320 0.64601 48. RY ( 2) C 2 0.00607 2.04562 49. RY ( 3) C 2 0.00337 0.87933 50. RY ( 4) C 2 0.00315 0.87871 51. RY ( 5) C 2 0.00119 1.95341 52. RY ( 6) C 2 0.00064 2.00219 53. RY ( 7) C 2 0.00011 1.35275 54. RY ( 8) C 2 0.00009 3.86540 55. RY ( 9) C 2 0.00000 2.15056 56. RY (10) C 2 0.00000 1.58056 57. RY ( 1) O 3 0.00331 1.08628 58. RY ( 2) O 3 0.00063 0.97020 59. RY ( 3) O 3 0.00036 1.73665 60. RY ( 4) O 3 0.00009 2.08585 61. RY ( 5) O 3 0.00002 1.99989 62. RY ( 6) O 3 0.00001 1.64861 63. RY ( 7) O 3 0.00001 1.79598 64. RY ( 8) O 3 0.00000 1.91085 65. RY ( 9) O 3 0.00000 3.43430 66. RY (10) O 3 0.00000 1.87210 67. RY ( 1)Br 4 0.00201 0.52902 68. RY ( 2)Br 4 0.00072 0.68009 69. RY ( 3)Br 4 0.00049 0.51543 70. RY ( 4)Br 4 0.00006 0.61183 71. RY ( 5)Br 4 0.00006 0.49025 72. RY ( 6)Br 4 0.00004 0.71106 73. RY ( 7)Br 4 0.00004 2.17621 74. RY ( 8)Br 4 0.00001 2.83746 75. RY ( 9)Br 4 0.00000 19.72563 76. RY (10)Br 4 0.00000 0.58717 77. RY (11)Br 4 0.00000 21.86673 78. RY (12)Br 4 0.00000 37.45073 79. RY ( 1) H 5 0.00075 0.62166 80. RY ( 1) H 6 0.00075 0.62166 81. RY ( 1) H 7 0.00158 0.61695 ------------------------------- Total Lewis 57.50131 ( 99.1402%) Valence non-Lewis 0.44649 ( 0.7698%) Rydberg non-Lewis 0.05221 ( 0.0900%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 2 4 3 END BOND S 1 2 S 1 5 S 1 6 S 1 7 D 2 3 S 2 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1256655 words of 99968147 available 7 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 8 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 2.30 kcal/mol for reference 2 Reference 1: rho*=0.49869, f(w)=0.92156 converged after 43 iterations Reference 2: rho*=1.03011, f(w)=0.96181 converged after 31 iterations Multi-ref( 2): D(W)=0.06443, F(W)=0.09223 converged after 222 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.73465 0.49869 0.04213 0.92156 0.95725 0.95725 2 0.26535 1.03011 0.11532 0.96181 0.97296 0.97296 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. C 0 1 0 0 1 1 1 2. C 1 0 2 1 0 0 0 3. O 0 2 2 0 0 0 0 4. Br 0 1 0 3 0 0 0 5. H 1 0 0 0 0 0 0 6. H 1 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(4) 68.29 2* 20.80 C 2- O 3, ( C 2-Br 4), ( O 3), Br 4 3 (2) 3.90 ( C 2- O 3), C 2-Br 4, O 3, (Br 4) 4 (2) 2.68 ( C 1- C 2), C 2- O 3, C 1, ( O 3) 5 0.97 C 1- C 2, ( C 1- H 5), ( C 2- O 3), O 3 6 0.97 C 1- C 2, ( C 1- H 6), ( C 2- O 3), O 3 7 0.74 C 1- C 2, ( C 1- H 7), ( C 2-Br 4), Br 4 8 0.39 C 1- C 2, ( C 1- H 7), ( C 2-Br 4), H 7 9 0.34 C 1- C 2, ( C 1- H 5), ( C 2-Br 4), Br 4 10 0.34 C 1- C 2, ( C 1- H 6), ( C 2-Br 4), Br 4 11 0.24 ( C 1- C 2), C 2- O 3, C 2- O 3, ( C 2-Br 4), C 1, ( O 3), ( O 3), Br 4 12 0.15 C 1- C 2, ( C 1- H 5), ( C 2- O 3), H 5 13 0.15 C 1- C 2, ( C 1- H 6), ( C 2- O 3), H 6 14-15 0.05 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0296 1.0108 0.0000 0.0000 0.9854 0.9854 0.9887 c --- 0.9660 0.0000 0.0000 0.7190 0.7190 0.7267 i --- 0.0448 0.0000 0.0000 0.2664 0.2664 0.2620 2. C t 1.0108 0.0001 2.1782 0.8108 0.0000 0.0000 0.0000 c 0.9660 --- 1.3285 0.5872 0.0000 0.0000 0.0000 i 0.0448 --- 0.8498 0.2235 0.0000 0.0000 0.0000 3. O t 0.0000 2.1782 1.8188 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.3285 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.8498 --- 0.0000 0.0000 0.0000 0.0000 4. Br t 0.0000 0.8108 0.0000 3.1852 0.0000 0.0000 0.0000 c 0.0000 0.5872 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.2235 0.0000 --- 0.0000 0.0000 0.0000 5. H t 0.9854 0.0000 0.0000 0.0000 0.0015 0.0000 0.0000 c 0.7190 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.2664 0.0000 0.0000 0.0000 --- 0.0000 0.0000 6. H t 0.9854 0.0000 0.0000 0.0000 0.0000 0.0015 0.0000 c 0.7190 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2664 0.0000 0.0000 0.0000 0.0000 --- 0.0000 7. H t 0.9887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0039 c 0.7267 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2620 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9704 3.1308 0.8396 2. C 3.9998 2.8817 1.1181 3. O 2.1782 1.3285 0.8498 4. Br 0.8108 0.5872 0.2235 5. H 0.9854 0.7190 0.2664 6. H 0.9854 0.7190 0.2664 7. H 0.9887 0.7267 0.2620 $NRTSTR STR ! Wgt = 68.29% LONE 3 2 4 3 END BOND S 1 2 S 1 5 S 1 6 S 1 7 D 2 3 S 2 4 END END STR ! Wgt = 20.80% LONE 3 1 4 4 END BOND S 1 2 S 1 5 S 1 6 S 1 7 T 2 3 END END $END Maximum scratch memory used by NBO was 1704650 words (13.01 MB) Maximum scratch memory used by G09NBO was 41776 words (0.32 MB) Read Unf file /scratch/webmo-13362/402155/Gau-24971.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H3OBr acetyl bromide NAtoms= 7 NBasis= 81 NBsUse= 81 ICharg= 0 Multip= 1 NE= 58 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= 7 LenBuf= 4000 N= 7 0 0 0 0 Recovered energy= -2724.95437267 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C2H3Br1O1\BESSELMAN\15-Aug-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C2H3OBr acetyl bromide\\0,1\C\C,1,1.503000303\O,2,1.184784494,1,128 .6895457\Br,2,2.013698589,1,110.9005446,3,180.,0\H,1,1.094054342,2,109 .3965366,3,121.2944762,0\H,1,1.094054342,2,109.3965366,3,-121.2944762, 0\H,1,1.092864961,2,109.4951796,3,0.,0\\Version=EM64L-G09RevD.01\State =1-A'\HF=-2724.9543727\RMSD=5.436e-09\Dipole=0.0922152,0.,-1.1099607\Q uadrupole=-1.87796,0.1921296,1.6858305,0.,-2.576093,0.\PG=CS [SG(C2H1B r1O1),X(H2)]\\@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 15 07:38:08 2019.