Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402545/Gau-31119.inp" -scrdir="/scratch/webmo-13362/402545/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31120. 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. 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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 31-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; -------------------------- C2H4Br(+1) ethyl bromonium -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 Br 1 B2 2 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.45595 B2 2.05565 B3 1.08725 B4 1.08725 B5 1.08725 B6 1.08725 A1 69.25961 A2 119.86409 A3 119.86409 A4 119.86409 A5 119.86409 D1 99.64186 D2 -99.64186 D3 99.64186 D4 -99.64186 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 1.455954 3 35 0 1.922436 0.000000 0.727977 4 1 0 -0.157921 0.929554 1.997344 5 1 0 -0.157921 -0.929554 1.997344 6 1 0 -0.157921 -0.929554 -0.541390 7 1 0 -0.157921 0.929554 -0.541390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455954 0.000000 3 Br 2.055653 2.055653 0.000000 4 H 2.208708 1.087250 2.608304 0.000000 5 H 2.208708 1.087250 2.608304 1.859108 0.000000 6 H 1.087250 2.208708 2.608304 3.146657 2.538734 7 H 1.087250 2.208708 2.608304 2.538734 3.146657 6 7 6 H 0.000000 7 H 1.859108 0.000000 Stoichiometry C2H4Br(1+) Framework group C2V[C2(Br),SGV(C2),X(H4)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.727977 -1.306933 2 6 0 0.000000 -0.727977 -1.306933 3 35 0 0.000000 0.000000 0.615503 4 1 0 -0.929554 -1.269367 -1.464854 5 1 0 0.929554 -1.269367 -1.464854 6 1 0 0.929554 1.269367 -1.464854 7 1 0 -0.929554 1.269367 -1.464854 --------------------------------------------------------------------- Rotational constants (GHZ): 22.2656047 6.1759122 5.1800935 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 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 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 155 primitive gaussians, 68 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 168.3602059668 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.49D-03 NBF= 29 8 12 19 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 29 8 12 19 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 (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) Virtual (B2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3799214. 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) = -2649.98914150 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -483.19360 -62.15579 -56.67642 -56.67332 -56.67137 Alpha occ. eigenvalues -- -10.50760 -10.50724 -8.86743 -6.82207 -6.81113 Alpha occ. eigenvalues -- -6.80434 -2.93805 -2.93619 -2.93075 -2.92201 Alpha occ. eigenvalues -- -2.92142 -1.12911 -0.95683 -0.87170 -0.74866 Alpha occ. eigenvalues -- -0.71336 -0.63994 -0.62787 -0.57924 -0.53766 Alpha virt. eigenvalues -- -0.29231 -0.27760 -0.11546 -0.09916 -0.07981 Alpha virt. eigenvalues -- 0.00982 0.01455 0.05869 0.16601 0.17814 Alpha virt. eigenvalues -- 0.19805 0.20065 0.24198 0.25954 0.27749 Alpha virt. eigenvalues -- 0.28981 0.30263 0.37968 0.42985 0.49980 Alpha virt. eigenvalues -- 0.55967 0.60270 0.61912 0.69764 0.70265 Alpha virt. eigenvalues -- 0.82228 0.92064 1.10082 1.28082 1.34589 Alpha virt. eigenvalues -- 1.36852 1.55108 1.65977 1.70872 1.84121 Alpha virt. eigenvalues -- 1.89133 2.03976 2.27241 2.30815 3.86910 Alpha virt. eigenvalues -- 4.02731 8.35518 72.96521 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (B1)--O Eigenvalues -- -483.19360 -62.15579 -56.67642 -56.67332 -56.67137 1 1 C 1S -0.00002 -0.00015 0.00018 -0.00014 0.00000 2 2S 0.00004 0.00034 0.00129 -0.00085 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00008 4 2PY 0.00008 0.00067 -0.00014 -0.00010 0.00000 5 2PZ -0.00025 -0.00216 0.00015 0.00007 0.00000 6 3S 0.00040 0.00348 -0.00065 0.00476 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00012 8 3PY -0.00012 -0.00106 0.00008 -0.00262 0.00000 9 3PZ 0.00038 0.00334 0.00037 -0.00043 0.00000 10 4XX -0.00007 -0.00062 0.00086 -0.00044 0.00000 11 4YY -0.00006 -0.00054 0.00014 0.00009 0.00000 12 4ZZ -0.00026 -0.00222 -0.00067 0.00003 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 15 4YZ 0.00008 0.00071 0.00053 -0.00038 0.00000 16 2 C 1S -0.00002 -0.00015 0.00018 0.00014 0.00000 17 2S 0.00004 0.00034 0.00129 0.00085 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.00008 19 2PY -0.00008 -0.00067 0.00014 -0.00010 0.00000 20 2PZ -0.00025 -0.00216 0.00015 -0.00007 0.00000 21 3S 0.00040 0.00348 -0.00065 -0.00476 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00012 23 3PY 0.00012 0.00106 -0.00008 -0.00262 0.00000 24 3PZ 0.00038 0.00334 0.00037 0.00043 0.00000 25 4XX -0.00007 -0.00062 0.00086 0.00044 0.00000 26 4YY -0.00006 -0.00054 0.00014 -0.00009 0.00000 27 4ZZ -0.00026 -0.00222 -0.00067 -0.00003 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 30 4YZ -0.00008 -0.00071 -0.00053 -0.00038 0.00000 31 3 Br 1S 0.99477 -0.42160 -0.00033 0.00000 0.00000 32 2S 0.03195 1.16596 0.00210 0.00000 0.00000 33 3S -0.04222 -0.27546 -0.00313 0.00000 0.00000 34 4S -0.04242 -0.39733 -0.00211 0.00000 0.00000 35 5S -0.02409 -0.20928 0.00184 0.00000 0.00000 36 6S -0.01908 -0.16598 -0.01261 0.00000 0.00000 37 7PX 0.00000 0.00000 0.00000 0.00000 0.97714 38 7PY 0.00000 0.00000 0.00000 0.97711 0.00000 39 7PZ -0.00002 -0.00117 0.97703 0.00000 0.00000 40 8PX 0.00000 0.00000 0.00000 0.00000 0.06113 41 8PY 0.00000 0.00000 0.00000 0.06122 0.00000 42 8PZ 0.00005 0.00035 0.06149 0.00000 0.00000 43 9PX 0.00000 0.00000 0.00000 0.00000 -0.01796 44 9PY 0.00000 0.00000 0.00000 -0.01825 0.00000 45 9PZ -0.00022 -0.00191 -0.01932 0.00000 0.00000 46 10PX 0.00000 0.00000 0.00000 0.00000 0.00783 47 10PY 0.00000 0.00000 0.00000 0.00801 0.00000 48 10PZ 0.00076 0.00661 0.01003 0.00000 0.00000 49 11XX 0.04036 0.35652 0.00301 0.00000 0.00000 50 11YY 0.04036 0.35658 0.00304 0.00000 0.00000 51 11ZZ 0.04037 0.35666 0.00304 0.00000 0.00000 52 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 54 11YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 55 12XX 0.01044 0.09066 0.00430 0.00000 0.00000 56 12YY 0.01041 0.09038 0.00411 0.00000 0.00000 57 12ZZ 0.01030 0.08938 0.00362 0.00000 0.00000 58 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 12XZ 0.00000 0.00000 0.00000 0.00000 -0.00024 60 12YZ 0.00000 0.00000 0.00000 -0.00007 0.00000 61 4 H 1S -0.00002 -0.00016 -0.00035 -0.00009 -0.00020 62 2S 0.00024 0.00213 0.00132 0.00071 0.00069 63 5 H 1S -0.00002 -0.00016 -0.00035 -0.00009 0.00020 64 2S 0.00024 0.00213 0.00132 0.00071 -0.00069 65 6 H 1S -0.00002 -0.00016 -0.00035 0.00009 0.00020 66 2S 0.00024 0.00213 0.00132 -0.00071 -0.00069 67 7 H 1S -0.00002 -0.00016 -0.00035 0.00009 -0.00020 68 2S 0.00024 0.00213 0.00132 -0.00071 0.00069 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -10.50760 -10.50724 -8.86743 -6.82207 -6.81113 1 1 C 1S 0.70207 0.70220 0.00017 -0.00010 0.00008 2 2S 0.03508 0.03518 -0.00037 -0.00100 0.00059 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00023 -0.00061 -0.00093 0.00006 0.00006 5 2PZ 0.00065 0.00056 0.00302 0.00001 -0.00008 6 3S -0.00871 -0.01436 -0.00515 0.00028 -0.00307 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00008 0.00275 0.00150 -0.00003 0.00176 9 3PZ -0.00151 -0.00087 -0.00495 -0.00030 0.00035 10 4XX -0.00629 -0.00632 0.00070 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-0.00017 0.00005 0.00009 0.00005 68 2S 0.00027 -0.00083 0.00013 0.00007 -0.00014 61 62 63 64 65 61 4 H 1S 0.20513 62 2S 0.06388 0.05264 63 5 H 1S -0.00042 -0.00388 0.20513 64 2S -0.00388 -0.00689 0.06388 0.05264 65 6 H 1S 0.00000 0.00016 -0.00001 -0.00042 0.20513 66 2S 0.00016 0.00108 -0.00042 -0.00108 0.06388 67 7 H 1S -0.00001 -0.00042 0.00000 0.00016 -0.00042 68 2S -0.00042 -0.00108 0.00016 0.00108 -0.00388 66 67 68 66 2S 0.05264 67 7 H 1S -0.00388 0.20513 68 2S -0.00689 0.06388 0.05264 Gross orbital populations: 1 1 1 C 1S 1.99219 2 2S 0.72838 3 2PX 0.82431 4 2PY 0.76292 5 2PZ 0.41366 6 3S 0.68861 7 3PX 0.39923 8 3PY 0.18872 9 3PZ 0.23541 10 4XX 0.01537 11 4YY 0.00500 12 4ZZ -0.01476 13 4XY 0.01201 14 4XZ 0.00223 15 4YZ 0.00641 16 2 C 1S 1.99219 17 2S 0.72838 18 2PX 0.82431 19 2PY 0.76292 20 2PZ 0.41366 21 3S 0.68861 22 3PX 0.39923 23 3PY 0.18872 24 3PZ 0.23541 25 4XX 0.01537 26 4YY 0.00500 27 4ZZ -0.01476 28 4XY 0.01201 29 4XZ 0.00223 30 4YZ 0.00641 31 3 Br 1S 2.00262 32 2S 2.18399 33 3S 0.74473 34 4S 1.66910 35 5S 1.25348 36 6S 0.72508 37 7PX 1.99762 38 7PY 1.99718 39 7PZ 1.99648 40 8PX 1.99482 41 8PY 1.99321 42 8PZ 1.99066 43 9PX 1.13635 44 9PY 0.95808 45 9PZ 0.70857 46 10PX 0.85508 47 10PY 0.64575 48 10PZ 0.38017 49 11XX 1.05614 50 11YY 1.05638 51 11ZZ 1.05642 52 11XY 1.99118 53 11XZ 1.99088 54 11YZ 1.99061 55 12XX 0.05696 56 12YY 0.07166 57 12ZZ 0.13636 58 12XY 0.01183 59 12XZ 0.01940 60 12YZ 0.03071 61 4 H 1S 0.50883 62 2S 0.18596 63 5 H 1S 0.50883 64 2S 0.18596 65 6 H 1S 0.50883 66 2S 0.18596 67 7 H 1S 0.50883 68 2S 0.18596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139896 0.289956 0.144530 -0.026530 -0.026530 0.369173 2 C 0.289956 5.139896 0.144530 0.369173 0.369173 -0.026530 3 Br 0.144530 0.144530 34.483492 -0.017767 -0.017767 -0.017767 4 H -0.026530 0.369173 -0.017767 0.385528 -0.015073 0.001405 5 H -0.026530 0.369173 -0.017767 -0.015073 0.385528 -0.001941 6 H 0.369173 -0.026530 -0.017767 0.001405 -0.001941 0.385528 7 H 0.369173 -0.026530 -0.017767 -0.001941 0.001405 -0.015073 7 1 C 0.369173 2 C -0.026530 3 Br -0.017767 4 H -0.001941 5 H 0.001405 6 H -0.015073 7 H 0.385528 Mulliken charges: 1 1 C -0.259669 2 C -0.259669 3 Br 0.298516 4 H 0.305205 5 H 0.305205 6 H 0.305205 7 H 0.305205 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350742 2 C 0.350742 3 Br 0.298516 Electronic spatial extent (au): = 260.4853 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.7047 Tot= 3.7047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.4965 YY= -23.5275 ZZ= -18.8676 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5326 YY= -0.5636 ZZ= 4.0962 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 11.5220 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7414 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.6727 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.6667 YYYY= -73.7934 ZZZZ= -171.6949 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.9919 XXZZ= -32.4155 YYZZ= -33.2445 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.683602059668D+02 E-N=-6.637614783575D+03 KE= 2.633561800012D+03 Symmetry A1 KE= 1.883227985239D+03 Symmetry A2 KE= 4.506778512772D+01 Symmetry B1 KE= 3.366512814947D+02 Symmetry B2 KE= 3.686147481512D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -483.193601 583.641369 2 (A1)--O -62.155787 119.586734 3 (A1)--O -56.676421 117.129477 4 (B2)--O -56.673325 117.144138 5 (B1)--O -56.671370 117.149219 6 (A1)--O -10.507601 15.881480 7 (B2)--O -10.507235 15.887378 8 (A1)--O -8.867428 27.620861 9 (A1)--O -6.822069 26.129833 10 (B2)--O -6.811129 26.146697 11 (B1)--O -6.804345 26.153705 12 (A1)--O -2.938055 21.388571 13 (B2)--O -2.936193 21.392828 14 (B1)--O -2.930751 21.400408 15 (A2)--O -2.922014 21.407335 16 (A1)--O -2.921419 21.406714 17 (A1)--O -1.129107 2.299169 18 (A1)--O -0.956833 3.134944 19 (B2)--O -0.871702 1.397024 20 (B1)--O -0.748659 1.024403 21 (A1)--O -0.713357 1.485206 22 (A2)--O -0.639938 1.126557 23 (A1)--O -0.627875 1.909636 24 (B2)--O -0.579237 2.339309 25 (B1)--O -0.537664 2.597906 26 (A1)--V -0.292314 2.554774 27 (B2)--V -0.277598 1.861250 28 (A1)--V -0.115461 0.930577 29 (B1)--V -0.099160 0.923063 30 (B2)--V -0.079810 1.354704 31 (A2)--V 0.009817 1.027209 32 (B2)--V 0.014546 1.366883 33 (A1)--V 0.058688 1.571716 34 (B1)--V 0.166009 1.934667 35 (A1)--V 0.178144 1.948698 36 (A1)--V 0.198045 2.090718 37 (A2)--V 0.200652 2.012610 38 (B2)--V 0.241980 2.186407 39 (A1)--V 0.259543 2.373847 40 (B1)--V 0.277488 3.205429 41 (B2)--V 0.289808 2.940738 42 (A1)--V 0.302633 1.837951 43 (B2)--V 0.379678 2.328478 44 (B1)--V 0.429853 1.962921 45 (B2)--V 0.499801 2.832826 46 (A1)--V 0.559672 2.922366 47 (A2)--V 0.602703 2.757765 48 (B1)--V 0.619115 2.481670 49 (B2)--V 0.697643 2.633729 50 (A1)--V 0.702646 2.832656 51 (A1)--V 0.822279 1.993768 52 (A2)--V 0.920643 2.282785 53 (B2)--V 1.100816 2.397174 54 (A1)--V 1.280821 5.470352 55 (A1)--V 1.345890 3.475745 56 (B1)--V 1.368522 2.857137 57 (A2)--V 1.551075 3.000506 58 (A1)--V 1.659774 3.608899 59 (B1)--V 1.708716 3.393169 60 (A1)--V 1.841212 3.675077 61 (B2)--V 1.891326 3.510340 62 (B2)--V 2.039765 3.581018 63 (A2)--V 2.272412 3.976748 64 (B2)--V 2.308145 4.375166 65 (A1)--V 3.869098 10.267702 66 (B2)--V 4.027313 10.123549 67 (A1)--V 8.355181 33.323010 68 (A1)--V 72.965207 337.622594 Total kinetic energy from orbitals= 2.633561800012D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402545/Gau-31120.EIn" output file "/scratch/webmo-13362/402545/Gau-31120.EOu" message file "/scratch/webmo-13362/402545/Gau-31120.EMs" fchk file "/scratch/webmo-13362/402545/Gau-31120.EFC" mat. el file "/scratch/webmo-13362/402545/Gau-31120.EUF" Writing Wrt12E file "/scratch/webmo-13362/402545/Gau-31120.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 2346 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: C2H4Br(+1) ethyl bromonium NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.50738 2 C 1 s Val( 2s) 1.16828 -0.52269 3 C 1 s Ryd( 3s) 0.00197 0.80548 4 C 1 s Ryd( 4s) 0.00002 3.94427 5 C 1 px Val( 2p) 1.32634 -0.36451 6 C 1 px Ryd( 3p) 0.00418 0.57175 7 C 1 py Val( 2p) 1.10992 -0.33796 8 C 1 py Ryd( 3p) 0.00274 0.30028 9 C 1 pz Val( 2p) 0.73856 -0.40494 10 C 1 pz Ryd( 3p) 0.00232 0.36051 11 C 1 dxy Ryd( 3d) 0.00132 1.87520 12 C 1 dxz Ryd( 3d) 0.00044 1.44021 13 C 1 dyz Ryd( 3d) 0.00174 1.58112 14 C 1 dx2y2 Ryd( 3d) 0.00167 1.91957 15 C 1 dz2 Ryd( 3d) 0.00205 1.76219 16 C 2 s Cor( 1s) 1.99999 -10.50738 17 C 2 s Val( 2s) 1.16828 -0.52269 18 C 2 s Ryd( 3s) 0.00197 0.80548 19 C 2 s Ryd( 4s) 0.00002 3.94427 20 C 2 px Val( 2p) 1.32634 -0.36451 21 C 2 px Ryd( 3p) 0.00418 0.57175 22 C 2 py Val( 2p) 1.10992 -0.33796 23 C 2 py Ryd( 3p) 0.00274 0.30028 24 C 2 pz Val( 2p) 0.73856 -0.40494 25 C 2 pz Ryd( 3p) 0.00232 0.36051 26 C 2 dxy Ryd( 3d) 0.00132 1.87520 27 C 2 dxz Ryd( 3d) 0.00044 1.44021 28 C 2 dyz Ryd( 3d) 0.00174 1.58112 29 C 2 dx2y2 Ryd( 3d) 0.00167 1.91957 30 C 2 dz2 Ryd( 3d) 0.00205 1.76219 31 Br 3 s Cor( 2s) 2.00000 -51.10796 32 Br 3 s Cor( 1s) 2.00000 -475.37642 33 Br 3 s Cor( 3s) 1.99991 -27.67732 34 Br 3 s Val( 4s) 1.89511 -1.00891 35 Br 3 s Ryd( 5s) 0.00126 0.47915 36 Br 3 s Ryd( 6s) 0.00002 1.55144 37 Br 3 s Ryd( 7s) 0.00000 24.12709 38 Br 3 s Ryd( 8s) 0.00000 56.61499 39 Br 3 px Cor( 2p) 2.00000 -24.95168 40 Br 3 px Cor( 3p) 2.00000 -38.52391 41 Br 3 px Val( 4p) 1.98462 -0.54152 42 Br 3 px Ryd( 5p) 0.00139 0.29892 43 Br 3 py Cor( 2p) 2.00000 -24.95756 44 Br 3 py Cor( 3p) 1.99999 -38.52669 45 Br 3 py Val( 4p) 1.58268 -0.52290 46 Br 3 py Ryd( 5p) 0.00049 0.30764 47 Br 3 pz Cor( 2p) 2.00000 -24.96695 48 Br 3 pz Cor( 3p) 1.99999 -38.53112 49 Br 3 pz Val( 4p) 1.04051 -0.49362 50 Br 3 pz Ryd( 5p) 0.00155 0.34745 51 Br 3 dxy Cor( 3d) 2.00000 -2.92201 52 Br 3 dxy Ryd( 4d) 0.00032 0.33875 53 Br 3 dxz Cor( 3d) 2.00000 -2.93078 54 Br 3 dxz Ryd( 4d) 0.00271 0.32837 55 Br 3 dyz Cor( 3d) 1.99999 -2.93621 56 Br 3 dyz Ryd( 4d) 0.00389 0.60928 57 Br 3 dx2y2 Cor( 3d) 2.00000 -2.92201 58 Br 3 dx2y2 Ryd( 4d) 0.00036 0.26563 59 Br 3 dz2 Cor( 3d) 1.99999 -2.93746 60 Br 3 dz2 Ryd( 4d) 0.00845 0.65009 61 H 4 s Val( 1s) 0.68785 -0.09920 62 H 4 s Ryd( 2s) 0.00058 0.36901 63 H 5 s Val( 1s) 0.68785 -0.09920 64 H 5 s Ryd( 2s) 0.00058 0.36901 65 H 6 s Val( 1s) 0.68785 -0.09920 66 H 6 s Ryd( 2s) 0.00058 0.36901 67 H 7 s Val( 1s) 0.68785 -0.09920 68 H 7 s Ryd( 2s) 0.00058 0.36901 Population inversion found on atom Br 3 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.36154 1.99999 4.34310 0.01845 6.36154 C 2 -0.36154 1.99999 4.34310 0.01845 6.36154 Br 3 0.47678 27.99987 6.50292 0.02043 34.52322 H 4 0.31158 0.00000 0.68785 0.00058 0.68842 H 5 0.31158 0.00000 0.68785 0.00058 0.68842 H 6 0.31158 0.00000 0.68785 0.00058 0.68842 H 7 0.31158 0.00000 0.68785 0.00058 0.68842 ==================================================================== * Total * 1.00000 31.99985 17.94052 0.05963 50.00000 Natural Population --------------------------------------------------------- Core 31.99985 ( 99.9995% of 32) Valence 17.94052 ( 99.6695% of 18) Natural Minimal Basis 49.94037 ( 99.8807% of 50) Natural Rydberg Basis 0.05963 ( 0.1193% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.17)2p( 3.17)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.17)2p( 3.17)3p( 0.01)3d( 0.01) Br 3 [core]4s( 1.90)4p( 4.61)4d( 0.02) H 4 1s( 0.69) H 5 1s( 0.69) H 6 1s( 0.69) H 7 1s( 0.69) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 49.81572 0.18428 16 7 0 2 0 0 2 2 1.58 48.47797 1.52203 16 5 0 4 1 2 3 2 1.55 49.07977 0.92023 16 6 0 3 0 2 4 2 1.45 49.07977 0.92023 16 6 0 3 0 2 5 2 1.90 49.81572 0.18428 16 7 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 31.99985 (100.000% of 32) Valence Lewis 17.81586 ( 98.977% of 18) ================== ============================= Total Lewis 49.81572 ( 99.631% of 50) ----------------------------------------------------- Valence non-Lewis 0.15993 ( 0.320% of 50) Rydberg non-Lewis 0.02435 ( 0.049% of 50) ================== ============================= Total non-Lewis 0.18428 ( 0.369% of 50) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 2)Br 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99991) CR ( 3)Br 3 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 6)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR (11)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR (12)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR (13)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 16. (1.99999) CR (14)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 17. (1.99822) LP ( 1)Br 3 s( 90.26%)p 0.11( 9.74%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9500 0.0040 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3120 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 0.0000 0.0036 18. (1.98737) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99675) BD ( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 31.29%)p 2.19( 68.59%)d 0.00( 0.13%) 0.0000 0.5589 -0.0222 -0.0013 0.0000 0.0000 -0.8138 -0.0273 -0.1508 -0.0131 0.0000 0.0000 -0.0081 -0.0312 -0.0152 ( 50.00%) 0.7071* C 2 s( 31.29%)p 2.19( 68.59%)d 0.00( 0.13%) 0.0000 0.5589 -0.0222 -0.0013 0.0000 0.0000 0.8138 0.0273 -0.1508 -0.0131 0.0000 0.0000 0.0081 -0.0312 -0.0152 20. (1.93696) BD ( 1) C 1-Br 3 ( 35.77%) 0.5980* C 1 s( 5.40%)p17.47( 94.35%)d 0.05( 0.25%) 0.0000 -0.2283 -0.0432 -0.0005 0.0000 0.0000 0.0244 -0.0169 -0.9701 0.0398 0.0000 0.0000 0.0252 0.0069 -0.0429 ( 64.23%) 0.8015*Br 3 s( 4.87%)p19.42( 94.65%)d 0.10( 0.48%) 0.0000 0.0000 0.0000 0.2200 -0.0180 -0.0016 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7062 -0.0066 0.0000 0.0000 0.6688 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0343 0.0000 0.0101 0.0000 -0.0591 21. (1.98990) BD ( 1) C 1- H 6 ( 65.73%) 0.8108* C 1 s( 31.71%)p 2.15( 68.19%)d 0.00( 0.09%) 0.0000 0.5631 0.0037 0.0003 0.7066 -0.0190 0.4085 0.0205 -0.1223 -0.0080 0.0199 -0.0018 -0.0010 0.0155 -0.0167 ( 34.27%) 0.5854* H 6 s(100.00%) 1.0000 0.0022 22. (1.98990) BD ( 1) C 1- H 7 ( 65.73%) 0.8108* C 1 s( 31.71%)p 2.15( 68.19%)d 0.00( 0.09%) 0.0000 0.5631 0.0037 0.0003 -0.7066 0.0190 0.4085 0.0205 -0.1223 -0.0080 -0.0199 0.0018 -0.0010 0.0155 -0.0167 ( 34.27%) 0.5854* H 7 s(100.00%) 1.0000 0.0022 23. (1.93696) BD ( 1) C 2-Br 3 ( 35.77%) 0.5980* C 2 s( 5.40%)p17.47( 94.35%)d 0.05( 0.25%) 0.0000 -0.2283 -0.0432 -0.0005 0.0000 0.0000 -0.0244 0.0169 -0.9701 0.0398 0.0000 0.0000 -0.0252 0.0069 -0.0429 ( 64.23%) 0.8015*Br 3 s( 4.87%)p19.42( 94.65%)d 0.10( 0.48%) 0.0000 0.0000 0.0000 0.2200 -0.0180 -0.0016 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7062 0.0066 0.0000 0.0000 0.6688 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0343 0.0000 0.0101 0.0000 -0.0591 24. (1.98990) BD ( 1) C 2- H 4 ( 65.73%) 0.8108* C 2 s( 31.71%)p 2.15( 68.19%)d 0.00( 0.09%) 0.0000 0.5631 0.0037 0.0003 -0.7066 0.0190 -0.4085 -0.0205 -0.1223 -0.0080 0.0199 0.0018 0.0010 0.0155 -0.0167 ( 34.27%) 0.5854* H 4 s(100.00%) 1.0000 0.0022 25. (1.98990) BD ( 1) C 2- H 5 ( 65.73%) 0.8108* C 2 s( 31.71%)p 2.15( 68.19%)d 0.00( 0.09%) 0.0000 0.5631 0.0037 0.0003 0.7066 -0.0190 -0.4085 -0.0205 -0.1223 -0.0080 -0.0199 -0.0018 0.0010 0.0155 -0.0167 ( 34.27%) 0.5854* H 5 s(100.00%) 1.0000 0.0022 ---------------- non-Lewis ---------------------------------------------------- 26. (0.00049) BD*( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 31.29%)p 2.19( 68.59%)d 0.00( 0.13%) 0.0000 0.5589 -0.0222 -0.0013 0.0000 0.0000 -0.8138 -0.0273 -0.1508 -0.0131 0.0000 0.0000 -0.0081 -0.0312 -0.0152 ( 50.00%) -0.7071* C 2 s( 31.29%)p 2.19( 68.59%)d 0.00( 0.13%) 0.0000 0.5589 -0.0222 -0.0013 0.0000 0.0000 0.8138 0.0273 -0.1508 -0.0131 0.0000 0.0000 0.0081 -0.0312 -0.0152 27. (0.06164) BD*( 1) C 1-Br 3 ( 64.23%) 0.8015* C 1 s( 5.40%)p17.47( 94.35%)d 0.05( 0.25%) 0.0000 0.2283 0.0432 0.0005 0.0000 0.0000 -0.0244 0.0169 0.9701 -0.0398 0.0000 0.0000 -0.0252 -0.0069 0.0429 ( 35.77%) -0.5980*Br 3 s( 4.87%)p19.42( 94.65%)d 0.10( 0.48%) 0.0000 0.0000 0.0000 -0.2200 0.0180 0.0016 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7062 0.0066 0.0000 0.0000 -0.6688 -0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0343 0.0000 -0.0101 0.0000 0.0591 28. (0.00904) BD*( 1) C 1- H 6 ( 34.27%) 0.5854* C 1 s( 31.71%)p 2.15( 68.19%)d 0.00( 0.09%) 0.0000 -0.5631 -0.0037 -0.0003 -0.7066 0.0190 -0.4085 -0.0205 0.1223 0.0080 -0.0199 0.0018 0.0010 -0.0155 0.0167 ( 65.73%) -0.8108* H 6 s(100.00%) -1.0000 -0.0022 29. (0.00904) BD*( 1) C 1- H 7 ( 34.27%) 0.5854* C 1 s( 31.71%)p 2.15( 68.19%)d 0.00( 0.09%) 0.0000 -0.5631 -0.0037 -0.0003 0.7066 -0.0190 -0.4085 -0.0205 0.1223 0.0080 0.0199 -0.0018 0.0010 -0.0155 0.0167 ( 65.73%) -0.8108* H 7 s(100.00%) -1.0000 -0.0022 30. (0.06164) BD*( 1) C 2-Br 3 ( 64.23%) 0.8015* C 2 s( 5.40%)p17.47( 94.35%)d 0.05( 0.25%) 0.0000 0.2283 0.0432 0.0005 0.0000 0.0000 0.0244 -0.0169 0.9701 -0.0398 0.0000 0.0000 0.0252 -0.0069 0.0429 ( 35.77%) -0.5980*Br 3 s( 4.87%)p19.42( 94.65%)d 0.10( 0.48%) 0.0000 0.0000 0.0000 -0.2200 0.0180 0.0016 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7062 -0.0066 0.0000 0.0000 -0.6688 -0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0343 0.0000 -0.0101 0.0000 0.0591 31. (0.00904) BD*( 1) C 2- H 4 ( 34.27%) 0.5854* C 2 s( 31.71%)p 2.15( 68.19%)d 0.00( 0.09%) 0.0000 -0.5631 -0.0037 -0.0003 0.7066 -0.0190 0.4085 0.0205 0.1223 0.0080 -0.0199 -0.0018 -0.0010 -0.0155 0.0167 ( 65.73%) -0.8108* H 4 s(100.00%) -1.0000 -0.0022 32. (0.00904) BD*( 1) C 2- H 5 ( 34.27%) 0.5854* C 2 s( 31.71%)p 2.15( 68.19%)d 0.00( 0.09%) 0.0000 -0.5631 -0.0037 -0.0003 -0.7066 0.0190 0.4085 0.0205 0.1223 0.0080 0.0199 0.0018 -0.0010 -0.0155 0.0167 ( 65.73%) -0.8108* H 5 s(100.00%) -1.0000 -0.0022 33. (0.00353) RY ( 1) C 1 s( 0.00%)p 1.00( 94.25%)d 0.06( 5.75%) 0.0000 0.0000 0.0000 0.0000 0.0320 0.9703 0.0000 0.0000 0.0000 0.0000 -0.2176 -0.1009 0.0000 0.0000 0.0000 34. (0.00343) RY ( 2) C 1 s( 23.81%)p 2.31( 54.91%)d 0.89( 21.27%) 0.0000 -0.0131 0.4872 -0.0237 0.0000 0.0000 -0.0114 0.0466 -0.0428 -0.7382 0.0000 0.0000 0.4485 0.0227 0.1053 35. (0.00078) RY ( 3) C 1 s( 10.85%)p 7.64( 82.90%)d 0.58( 6.25%) 0.0000 0.0123 0.2919 -0.1521 0.0000 0.0000 0.0384 -0.9039 0.0002 0.1019 0.0000 0.0000 -0.0589 -0.2401 0.0376 36. (0.00058) RY ( 4) C 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0354 0.0000 0.0000 0.0000 0.0000 -0.5440 0.8381 0.0000 0.0000 0.0000 37. (0.00004) RY ( 5) C 1 s( 0.06%)p99.99( 26.11%)d99.99( 73.83%) 38. (0.00001) RY ( 6) C 1 s( 18.76%)p 0.55( 10.26%)d 3.78( 70.98%) 39. (0.00000) RY ( 7) C 1 s( 62.14%)p 0.32( 19.68%)d 0.29( 18.18%) 40. (0.00000) RY ( 8) C 1 s( 70.18%)p 0.03( 1.81%)d 0.40( 28.01%) 41. (0.00000) RY ( 9) C 1 s( 14.07%)p 0.35( 4.93%)d 5.75( 81.00%) 42. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 5.68%)d16.61( 94.32%) 43. (0.00353) RY ( 1) C 2 s( 0.00%)p 1.00( 94.25%)d 0.06( 5.75%) 0.0000 0.0000 0.0000 0.0000 0.0320 0.9703 0.0000 0.0000 0.0000 0.0000 0.2176 -0.1009 0.0000 0.0000 0.0000 44. (0.00343) RY ( 2) C 2 s( 23.81%)p 2.31( 54.91%)d 0.89( 21.27%) 0.0000 -0.0131 0.4872 -0.0237 0.0000 0.0000 0.0114 -0.0466 -0.0428 -0.7382 0.0000 0.0000 -0.4485 0.0227 0.1053 45. (0.00078) RY ( 3) C 2 s( 10.85%)p 7.64( 82.90%)d 0.58( 6.25%) 0.0000 0.0123 0.2919 -0.1521 0.0000 0.0000 -0.0384 0.9039 0.0002 0.1019 0.0000 0.0000 0.0589 -0.2401 0.0376 46. (0.00058) RY ( 4) C 2 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0354 0.0000 0.0000 0.0000 0.0000 0.5440 0.8381 0.0000 0.0000 0.0000 47. (0.00004) RY ( 5) C 2 s( 0.06%)p99.99( 26.11%)d99.99( 73.83%) 48. (0.00001) RY ( 6) C 2 s( 18.76%)p 0.55( 10.26%)d 3.78( 70.98%) 49. (0.00000) RY ( 7) C 2 s( 62.14%)p 0.32( 19.68%)d 0.29( 18.18%) 50. (0.00000) RY ( 8) C 2 s( 70.18%)p 0.03( 1.81%)d 0.40( 28.01%) 51. (0.00000) RY ( 9) C 2 s( 14.07%)p 0.35( 4.93%)d 5.75( 81.00%) 52. (0.00000) RY (10) C 2 s( 0.00%)p 1.00( 5.68%)d16.61( 94.32%) 53. (0.00285) RY ( 1)Br 3 s( 18.04%)p 1.28( 23.07%)d 3.27( 58.89%) 0.0000 0.0000 0.0000 0.0192 0.4226 -0.0366 0.0042 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0807 -0.4735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2347 0.0000 0.7306 54. (0.00136) RY ( 2)Br 3 s( 0.00%)p 1.00( 34.71%)d 1.88( 65.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 -0.5890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (0.00064) RY ( 3)Br 3 s( 0.00%)p 1.00( 58.50%)d 0.71( 41.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0385 0.7639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6442 0.0000 0.0000 0.0000 0.0000 56. (0.00032) RY ( 4)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (0.00011) RY ( 5)Br 3 s( 65.06%)p 0.06( 3.63%)d 0.48( 31.30%) 0.0000 0.0000 0.0000 -0.0060 0.7890 -0.1616 0.0442 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 -0.1901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2075 0.0000 -0.5196 58. (0.00001) RY ( 6)Br 3 s( 73.32%)p 0.31( 22.62%)d 0.06( 4.06%) 59. (0.00000) RY ( 7)Br 3 s( 0.00%)p 1.00( 41.74%)d 1.40( 58.26%) 60. (0.00000) RY ( 8)Br 3 s( 65.78%)p 0.20( 12.96%)d 0.32( 21.27%) 61. (0.00000) RY ( 9)Br 3 s( 33.51%)p 0.01( 0.20%)d 1.98( 66.30%) 62. (0.00000) RY (10)Br 3 s( 89.67%)p 0.10( 9.26%)d 0.01( 1.07%) 63. (0.00000) RY (11)Br 3 s( 0.00%)p 1.00( 65.39%)d 0.53( 34.61%) 64. (0.00000) RY (12)Br 3 s( 54.63%)p 0.53( 28.99%)d 0.30( 16.39%) 65. (0.00058) RY ( 1) H 4 s(100.00%) -0.0022 1.0000 66. (0.00058) RY ( 1) H 5 s(100.00%) -0.0022 1.0000 67. (0.00058) RY ( 1) H 6 s(100.00%) -0.0022 1.0000 68. (0.00058) RY ( 1) H 7 s(100.00%) -0.0022 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 ( 2)Br 3 -- -- 92.3 0.0 -- -- -- -- 19. BD ( 1) C 1- C 2 90.0 270.0 98.1 270.0 8.1 98.1 90.0 8.1 20. BD ( 1) C 1-Br 3 20.7 270.0 4.1 270.0 16.6 136.2 90.0 23.0 23. BD ( 1) C 2-Br 3 20.7 90.0 4.1 90.0 16.6 136.2 270.0 23.0 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 17. LP ( 1)Br 3 27. BD*( 1) C 1-Br 3 0.76 0.72 0.021 17. LP ( 1)Br 3 30. BD*( 1) C 2-Br 3 0.76 0.72 0.021 18. LP ( 2)Br 3 28. BD*( 1) C 1- H 6 0.81 0.79 0.023 18. LP ( 2)Br 3 29. BD*( 1) C 1- H 7 0.81 0.79 0.023 18. LP ( 2)Br 3 31. BD*( 1) C 2- H 4 0.81 0.79 0.023 18. LP ( 2)Br 3 32. BD*( 1) C 2- H 5 0.81 0.79 0.023 19. BD ( 1) C 1- C 2 53. RY ( 1)Br 3 1.39 1.10 0.035 20. BD ( 1) C 1-Br 3 27. BD*( 1) C 1-Br 3 0.61 0.41 0.014 20. BD ( 1) C 1-Br 3 30. BD*( 1) C 2-Br 3 15.99 0.41 0.072 20. BD ( 1) C 1-Br 3 31. BD*( 1) C 2- H 4 0.59 0.93 0.021 20. BD ( 1) C 1-Br 3 32. BD*( 1) C 2- H 5 0.59 0.93 0.021 20. BD ( 1) C 1-Br 3 44. RY ( 2) C 2 2.78 1.36 0.055 21. BD ( 1) C 1- H 6 31. BD*( 1) C 2- H 4 2.09 1.01 0.041 21. BD ( 1) C 1- H 6 43. RY ( 1) C 2 1.14 1.43 0.036 22. BD ( 1) C 1- H 7 32. BD*( 1) C 2- H 5 2.09 1.01 0.041 22. BD ( 1) C 1- H 7 43. RY ( 1) C 2 1.14 1.43 0.036 23. BD ( 1) C 2-Br 3 27. BD*( 1) C 1-Br 3 15.99 0.41 0.072 23. BD ( 1) C 2-Br 3 28. BD*( 1) C 1- H 6 0.59 0.93 0.021 23. BD ( 1) C 2-Br 3 29. BD*( 1) C 1- H 7 0.59 0.93 0.021 23. BD ( 1) C 2-Br 3 30. BD*( 1) C 2-Br 3 0.61 0.41 0.014 23. BD ( 1) C 2-Br 3 34. RY ( 2) C 1 2.78 1.36 0.055 24. BD ( 1) C 2- H 4 28. BD*( 1) C 1- H 6 2.09 1.01 0.041 24. BD ( 1) C 2- H 4 33. RY ( 1) C 1 1.14 1.43 0.036 25. BD ( 1) C 2- H 5 29. BD*( 1) C 1- H 7 2.09 1.01 0.041 25. BD ( 1) C 2- H 5 33. RY ( 1) C 1 1.14 1.43 0.036 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H4Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.50738 2. CR ( 1) C 2 1.99999 -10.50738 3. CR ( 1)Br 3 2.00000 -51.10796 4. CR ( 2)Br 3 2.00000 -475.37642 5. CR ( 3)Br 3 1.99991 -27.67732 6. CR ( 4)Br 3 2.00000 -24.95168 7. CR ( 5)Br 3 2.00000 -38.52391 8. CR ( 6)Br 3 2.00000 -24.95756 9. CR ( 7)Br 3 1.99999 -38.52669 10. CR ( 8)Br 3 2.00000 -24.96695 11. CR ( 9)Br 3 1.99999 -38.53112 12. CR (10)Br 3 2.00000 -2.92201 13. CR (11)Br 3 2.00000 -2.93078 14. CR (12)Br 3 1.99999 -2.93621 15. CR (13)Br 3 2.00000 -2.92201 16. CR (14)Br 3 1.99999 -2.93746 17. LP ( 1)Br 3 1.99822 -0.98285 27(g),30(g) 18. LP ( 2)Br 3 1.98737 -0.54210 28(v),29(v),31(v),32(v) 19. BD ( 1) C 1- C 2 1.99675 -0.87016 53(v) 20. BD ( 1) C 1-Br 3 1.93696 -0.67746 30(g),44(v),27(g),31(v) 32(v) 21. BD ( 1) C 1- H 6 1.98990 -0.76330 31(v),43(v) 22. BD ( 1) C 1- H 7 1.98990 -0.76330 32(v),43(v) 23. BD ( 1) C 2-Br 3 1.93696 -0.67746 27(g),34(v),30(g),28(v) 29(v) 24. BD ( 1) C 2- H 4 1.98990 -0.76330 28(v),33(v) 25. BD ( 1) C 2- H 5 1.98990 -0.76330 29(v),33(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) C 1- C 2 0.00049 0.16437 27. BD*( 1) C 1-Br 3 0.06164 -0.26533 28. BD*( 1) C 1- H 6 0.00904 0.25002 29. BD*( 1) C 1- H 7 0.00904 0.25002 30. BD*( 1) C 2-Br 3 0.06164 -0.26533 31. BD*( 1) C 2- H 4 0.00904 0.25002 32. BD*( 1) C 2- H 5 0.00904 0.25002 33. RY ( 1) C 1 0.00353 0.66881 34. RY ( 2) C 1 0.00343 0.68066 35. RY ( 3) C 1 0.00078 0.46788 36. RY ( 4) C 1 0.00058 1.65121 37. RY ( 5) C 1 0.00004 1.32869 38. RY ( 6) C 1 0.00001 1.52118 39. RY ( 7) C 1 0.00000 2.10650 40. RY ( 8) C 1 0.00000 2.88240 41. RY ( 9) C 1 0.00000 1.67050 42. RY (10) C 1 0.00000 1.56246 43. RY ( 1) C 2 0.00353 0.66881 44. RY ( 2) C 2 0.00343 0.68066 45. RY ( 3) C 2 0.00078 0.46788 46. RY ( 4) C 2 0.00058 1.65121 47. RY ( 5) C 2 0.00004 1.32869 48. RY ( 6) C 2 0.00001 1.52118 49. RY ( 7) C 2 0.00000 2.10650 50. RY ( 8) C 2 0.00000 2.88240 51. RY ( 9) C 2 0.00000 1.67050 52. RY (10) C 2 0.00000 1.56246 53. RY ( 1)Br 3 0.00285 0.22697 54. RY ( 2)Br 3 0.00136 0.26791 55. RY ( 3)Br 3 0.00064 0.32097 56. RY ( 4)Br 3 0.00032 0.33875 57. RY ( 5)Br 3 0.00011 1.09473 58. RY ( 6)Br 3 0.00001 2.84214 59. RY ( 7)Br 3 0.00000 0.59390 60. RY ( 8)Br 3 0.00000 8.15487 61. RY ( 9)Br 3 0.00000 9.51067 62. RY (10)Br 3 0.00000 46.90568 63. RY (11)Br 3 0.00000 0.35997 64. RY (12)Br 3 0.00000 15.29334 65. RY ( 1) H 4 0.00058 0.36776 66. RY ( 1) H 5 0.00058 0.36776 67. RY ( 1) H 6 0.00058 0.36776 68. RY ( 1) H 7 0.00058 0.36776 ------------------------------- Total Lewis 49.81572 ( 99.6314%) Valence non-Lewis 0.15993 ( 0.3199%) Rydberg non-Lewis 0.02435 ( 0.0487%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 3 2 END BOND S 1 2 S 1 3 S 1 6 S 1 7 S 2 3 S 2 4 S 2 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1160738 words of 99973971 available 8 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 8 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.18428, f(w)=0.87952 converged after 5 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.18428 0.01559 0.87952 0.89609 0.89609 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. C 0 1 1 0 0 1 1 2. C 1 0 1 1 1 0 0 3. Br 1 1 2 0 0 0 0 4. H 0 1 0 0 0 0 0 5. H 0 1 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* 91.85 2 (2) 6.23 C 1- C 2, ( C 1-Br 3), ( C 2-Br 3), Br 3 3 0.48 C 1- C 2, ( C 1- H 6), ( C 2- H 4), H 4 4 0.48 C 1- C 2, ( C 1- H 7), ( C 2- H 5), H 5 5 0.48 C 1- C 2, ( C 1- H 6), ( C 2- H 4), H 6 6 0.48 C 1- C 2, ( C 1- H 7), ( C 2- H 5), H 7 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 1.0815 0.9377 0.0000 0.0000 0.9904 0.9904 c --- 1.0032 0.6707 0.0000 0.0000 0.6788 0.6788 i --- 0.0783 0.2669 0.0000 0.0000 0.3116 0.3116 2. C t 1.0815 0.0000 0.9377 0.9904 0.9904 0.0000 0.0000 c 1.0032 --- 0.6707 0.6788 0.6788 0.0000 0.0000 i 0.0783 --- 0.2669 0.3116 0.3116 0.0000 0.0000 3. Br t 0.9377 0.9377 2.0623 0.0000 0.0000 0.0000 0.0000 c 0.6707 0.6707 --- 0.0000 0.0000 0.0000 0.0000 i 0.2669 0.2669 --- 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.9904 0.0000 0.0048 0.0000 0.0000 0.0000 c 0.0000 0.6788 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.3116 0.0000 --- 0.0000 0.0000 0.0000 5. H t 0.0000 0.9904 0.0000 0.0000 0.0048 0.0000 0.0000 c 0.0000 0.6788 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.3116 0.0000 0.0000 --- 0.0000 0.0000 6. H t 0.9904 0.0000 0.0000 0.0000 0.0000 0.0048 0.0000 c 0.6788 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.3116 0.0000 0.0000 0.0000 0.0000 --- 0.0000 7. H t 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 c 0.6788 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.3116 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 3.0315 0.9685 2. C 4.0000 3.0315 0.9685 3. Br 1.8753 1.3415 0.5339 4. H 0.9904 0.6788 0.3116 5. H 0.9904 0.6788 0.3116 6. H 0.9904 0.6788 0.3116 7. H 0.9904 0.6788 0.3116 $NRTSTR STR ! Wgt = 91.85% LONE 3 2 END BOND S 1 2 S 1 3 S 1 6 S 1 7 S 2 3 S 2 4 S 2 5 END END $END Maximum scratch memory used by NBO was 1608503 words (12.27 MB) Maximum scratch memory used by G09NBO was 31962 words (0.24 MB) Read Unf file /scratch/webmo-13362/402545/Gau-31120.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H4Br(+1) ethyl bromonium NAtoms= 7 NBasis= 68 NBsUse= 68 ICharg= 1 Multip= 1 NE= 50 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= -2649.98914150 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C2H4Br1(1+)\BESSELMAN\31-Aug-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\C2H4Br(+1) ethyl bromonium\\1,1\C\C,1,1.455954\Br,1,2.055653348,2 ,69.25961375\H,2,1.087250115,1,119.8640891,3,99.64186404,0\H,2,1.08725 0115,1,119.8640891,3,-99.64186404,0\H,1,1.087250115,2,119.8640891,3,99 .64186404,0\H,1,1.087250115,2,119.8640891,3,-99.64186404,0\\Version=EM 64L-G09RevD.01\State=1-A1\HF=-2649.9891415\RMSD=3.888e-09\Dipole=-1.45 75365,0.,0.\Quadrupole=3.0454538,-2.6264029,-0.419051,0.,0.,0.\PG=C02V [C2(Br1),SGV(C2),X(H4)]\\@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 2.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 31 08:54:14 2019.