Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/225163/Gau-2194083.inp" -scrdir="/scratch/webmo-1704971/225163/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2194085. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Feb-2025 ****************************************** --------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Acetonitrile) --------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=2,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ C7H7Cl benzyl bromide (acetonitrile) ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 Br 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.49138 B2 1.39739 B3 1.39073 B4 1.39299 B5 1.39299 B6 1.39739 B7 1.08416 B8 1.08325 B9 1.08329 B10 1.08325 B11 1.08416 B12 1.85701 B13 1.08539 B14 1.08539 A1 120.44463 A2 120.47971 A3 120.03591 A4 119.86072 A5 119.10773 A6 119.60699 A7 119.85868 A8 120.06933 A9 120.10501 A10 119.91306 A11 111.72832 A12 112.76171 A13 112.76171 D1 -179.51788 D2 0.00751 D3 0.13237 D4 -0.14572 D5 -179.67929 D6 -179.77749 D7 179.84778 D8 -179.63704 D9 -179.81696 D10 -90.31814 D11 26.82622 D12 152.5375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4914 estimate D2E/DX2 ! ! R2 R(1,13) 1.857 estimate D2E/DX2 ! ! R3 R(1,14) 1.0854 estimate D2E/DX2 ! ! R4 R(1,15) 1.0854 estimate D2E/DX2 ! ! R5 R(2,3) 1.3974 estimate D2E/DX2 ! ! R6 R(2,7) 1.3974 estimate D2E/DX2 ! ! R7 R(3,4) 1.3907 estimate D2E/DX2 ! ! R8 R(3,12) 1.0842 estimate D2E/DX2 ! ! R9 R(4,5) 1.393 estimate D2E/DX2 ! ! R10 R(4,11) 1.0832 estimate D2E/DX2 ! ! R11 R(5,6) 1.393 estimate D2E/DX2 ! ! R12 R(5,10) 1.0833 estimate D2E/DX2 ! ! R13 R(6,7) 1.3907 estimate D2E/DX2 ! ! R14 R(6,9) 1.0832 estimate D2E/DX2 ! ! R15 R(7,8) 1.0842 estimate D2E/DX2 ! ! A1 A(2,1,13) 111.7283 estimate D2E/DX2 ! ! A2 A(2,1,14) 112.7617 estimate D2E/DX2 ! ! A3 A(2,1,15) 112.7617 estimate D2E/DX2 ! ! A4 A(13,1,14) 104.3343 estimate D2E/DX2 ! ! A5 A(13,1,15) 104.3343 estimate D2E/DX2 ! ! A6 A(14,1,15) 110.2816 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.4446 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.4446 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.1077 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.4797 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.607 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.9131 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0359 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.8587 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.105 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.8607 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.0693 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.0693 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0359 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.105 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.8587 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.4797 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.607 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.9131 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -90.3181 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 90.3181 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 26.8262 estimate D2E/DX2 ! ! D4 D(14,1,2,7) -152.5375 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 152.5375 estimate D2E/DX2 ! ! D6 D(15,1,2,7) -26.8262 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.5179 estimate D2E/DX2 ! ! D8 D(1,2,3,12) 0.3071 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -0.1457 estimate D2E/DX2 ! ! D10 D(7,2,3,12) 179.6793 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 179.5179 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -0.3071 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.1457 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.6793 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0075 estimate D2E/DX2 ! ! D16 D(2,3,4,11) 179.7775 estimate D2E/DX2 ! ! D17 D(12,3,4,5) -179.817 estimate D2E/DX2 ! ! D18 D(12,3,4,11) -0.047 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.1324 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 179.8478 estimate D2E/DX2 ! ! D21 D(11,4,5,6) -179.637 estimate D2E/DX2 ! ! D22 D(11,4,5,10) 0.0784 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.1324 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 179.637 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -179.8478 estimate D2E/DX2 ! ! D26 D(10,5,6,9) -0.0784 estimate D2E/DX2 ! ! D27 D(5,6,7,2) -0.0075 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 179.817 estimate D2E/DX2 ! ! D29 D(9,6,7,2) -179.7775 estimate D2E/DX2 ! ! D30 D(9,6,7,8) 0.047 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.491379 3 6 0 1.204717 0.000000 2.199444 4 6 0 1.205590 -0.010085 3.590142 5 6 0 0.000114 -0.020446 4.288092 6 6 0 -1.205403 -0.023472 3.590142 7 6 0 -1.204642 -0.013378 2.199444 8 1 0 -2.144036 -0.018758 1.658220 9 1 0 -2.145095 -0.037458 4.128847 10 1 0 0.000171 -0.030795 5.371329 11 1 0 2.145379 -0.013635 4.128847 12 1 0 2.144112 0.005053 1.658220 13 35 0 -0.009578 1.725038 -0.687475 14 1 0 0.893151 -0.451676 -0.419938 15 1 0 -0.888080 -0.461567 -0.419938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491379 0.000000 3 C 2.507767 1.397390 0.000000 4 C 3.787171 2.420403 1.390734 0.000000 5 C 4.288140 2.796787 2.411210 1.392987 0.000000 6 C 3.787171 2.420403 2.782673 2.411030 1.392987 7 C 2.507767 1.397390 2.409396 2.782673 2.411210 8 H 2.710523 2.150599 3.392259 3.866832 3.393170 9 H 4.652979 3.399864 3.865907 3.393824 2.151178 10 H 5.371417 3.880072 3.393041 2.150835 1.083287 11 H 4.652979 3.399864 2.146538 1.083245 2.151178 12 H 2.710523 2.150599 1.084165 2.147877 3.393170 13 Br 1.857006 2.779074 3.575552 4.773394 5.272862 14 H 1.085393 2.157513 2.676238 4.046401 4.811342 15 H 1.085393 2.157513 3.384376 4.546210 4.811342 6 7 8 9 10 6 C 0.000000 7 C 1.390734 0.000000 8 H 2.147877 1.084165 0.000000 9 H 1.083245 2.146538 2.470698 0.000000 10 H 2.150835 3.393041 4.287767 2.479107 0.000000 11 H 3.393824 3.865907 4.950061 4.290540 2.479107 12 H 3.866832 3.392259 4.288214 4.950061 4.287767 13 Br 4.773394 3.575552 3.619256 5.555518 6.308102 14 H 4.546210 3.384376 3.705491 5.485796 5.874804 15 H 4.046401 2.676238 2.468247 4.738291 5.874804 11 12 13 14 15 11 H 0.000000 12 H 2.470698 0.000000 13 Br 5.555518 3.619256 0.000000 14 H 4.738291 2.468247 2.371620 0.000000 15 H 5.485796 3.705491 2.371620 1.781258 0.000000 Stoichiometry C7H7Br Framework group CS[SG(C3HBr),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710244 -1.140066 0.000000 2 6 0 -0.699424 0.351274 0.000000 3 6 0 -0.700976 1.059369 1.204698 4 6 0 -0.700976 2.450103 1.205515 5 6 0 -0.699580 3.148061 -0.000000 6 6 0 -0.700976 2.450103 -1.205515 7 6 0 -0.700976 1.059369 -1.204698 8 1 0 -0.705066 0.518160 -2.144107 9 1 0 -0.705835 2.988858 -2.145270 10 1 0 -0.702070 4.231345 -0.000000 11 1 0 -0.705835 2.988858 2.145270 12 1 0 -0.705066 0.518160 2.144107 13 35 0 1.009788 -1.840038 -0.000000 14 1 0 -1.169907 -1.556680 0.890629 15 1 0 -1.169907 -1.556680 -0.890629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0161758 0.6848161 0.6382305 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 117 symmetry adapted cartesian basis functions of A" symmetry. There are 171 symmetry adapted basis functions of A' symmetry. There are 113 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 525.0978980747 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.710244 -1.140066 0.000000 2 C 2 1.9255 1.100 -0.699424 0.351274 0.000000 3 C 3 1.9255 1.100 -0.700976 1.059369 1.204698 4 C 4 1.9255 1.100 -0.700976 2.450103 1.205515 5 C 5 1.9255 1.100 -0.699580 3.148061 -0.000000 6 C 6 1.9255 1.100 -0.700976 2.450103 -1.205515 7 C 7 1.9255 1.100 -0.700976 1.059369 -1.204698 8 H 8 1.4430 1.100 -0.705066 0.518160 -2.144107 9 H 9 1.4430 1.100 -0.705835 2.988858 -2.145270 10 H 10 1.4430 1.100 -0.702070 4.231345 -0.000000 11 H 11 1.4430 1.100 -0.705835 2.988858 2.145270 12 H 12 1.4430 1.100 -0.705066 0.518160 2.144107 13 Br 13 2.0945 1.100 1.009788 -1.840038 -0.000000 14 H 14 1.4430 1.100 -1.169907 -1.556680 0.890629 15 H 15 1.4430 1.100 -1.169907 -1.556680 -0.890629 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 2.92D-06 NBF= 171 113 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 171 113 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6015168. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 558 470. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 776 424. Error on total polarization charges = 0.01828 SCF Done: E(RB3LYP) = -2845.18328666 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (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 -- -482.81260 -62.46773 -56.28723 -56.28363 -56.28360 Alpha occ. eigenvalues -- -10.22391 -10.19471 -10.18244 -10.18241 -10.18166 Alpha occ. eigenvalues -- -10.18144 -10.18074 -8.68718 -6.51797 -6.50587 Alpha occ. eigenvalues -- -6.50575 -2.62858 -2.62489 -2.62480 -2.61518 Alpha occ. eigenvalues -- -2.61518 -0.87912 -0.83773 -0.76145 -0.75836 Alpha occ. eigenvalues -- -0.67170 -0.61923 -0.59481 -0.52570 -0.48665 Alpha occ. eigenvalues -- -0.47140 -0.43661 -0.43449 -0.42435 -0.42108 Alpha occ. eigenvalues -- -0.37115 -0.36295 -0.35408 -0.29051 -0.28615 Alpha occ. eigenvalues -- -0.26626 -0.25857 Alpha virt. eigenvalues -- -0.03729 -0.02433 -0.00238 0.00842 0.01698 Alpha virt. eigenvalues -- 0.02373 0.04232 0.04286 0.04561 0.05065 Alpha virt. eigenvalues -- 0.06705 0.06808 0.07281 0.07336 0.08418 Alpha virt. eigenvalues -- 0.08964 0.09981 0.10551 0.12372 0.12883 Alpha virt. eigenvalues -- 0.13275 0.13715 0.14087 0.15343 0.15421 Alpha virt. eigenvalues -- 0.15672 0.16861 0.17390 0.18220 0.18305 Alpha virt. eigenvalues -- 0.19284 0.20194 0.20258 0.21378 0.21529 Alpha virt. eigenvalues -- 0.21985 0.23103 0.23593 0.24413 0.24484 Alpha virt. eigenvalues -- 0.26177 0.26913 0.27699 0.28629 0.31479 Alpha virt. eigenvalues -- 0.32000 0.32234 0.32351 0.35595 0.36238 Alpha virt. eigenvalues -- 0.38015 0.38044 0.39821 0.42266 0.43002 Alpha virt. eigenvalues -- 0.43756 0.46390 0.48395 0.49756 0.51150 Alpha virt. eigenvalues -- 0.51564 0.51731 0.52322 0.53625 0.54617 Alpha virt. eigenvalues -- 0.55066 0.55177 0.57312 0.60224 0.61238 Alpha virt. eigenvalues -- 0.62820 0.63494 0.63995 0.64133 0.64309 Alpha virt. eigenvalues -- 0.64676 0.66926 0.68155 0.69506 0.70146 Alpha virt. eigenvalues -- 0.71179 0.72426 0.73779 0.76231 0.77354 Alpha virt. eigenvalues -- 0.77671 0.79168 0.80447 0.81086 0.81672 Alpha virt. eigenvalues -- 0.81749 0.82787 0.84266 0.86100 0.87323 Alpha virt. eigenvalues -- 0.89535 0.95464 0.97896 0.98075 1.02279 Alpha virt. eigenvalues -- 1.04169 1.08484 1.09308 1.14492 1.16619 Alpha virt. eigenvalues -- 1.17860 1.20203 1.21995 1.24457 1.27232 Alpha virt. eigenvalues -- 1.28618 1.28985 1.31256 1.32055 1.34191 Alpha virt. eigenvalues -- 1.34202 1.35889 1.38381 1.38743 1.48875 Alpha virt. eigenvalues -- 1.50229 1.54285 1.55534 1.57056 1.58038 Alpha virt. eigenvalues -- 1.60648 1.67241 1.67270 1.69324 1.74760 Alpha virt. eigenvalues -- 1.77702 1.83341 1.84461 1.87109 1.88127 Alpha virt. eigenvalues -- 1.90973 1.92268 1.93686 1.98637 1.99257 Alpha virt. eigenvalues -- 2.02222 2.06803 2.10042 2.16205 2.19875 Alpha virt. eigenvalues -- 2.21622 2.23467 2.25882 2.32386 2.32911 Alpha virt. eigenvalues -- 2.33677 2.33850 2.46227 2.59152 2.64546 Alpha virt. eigenvalues -- 2.65209 2.66819 2.73068 2.74086 2.75134 Alpha virt. eigenvalues -- 2.76888 2.81369 2.82419 2.83650 2.83781 Alpha virt. eigenvalues -- 2.85846 2.88174 2.88222 2.95479 3.02037 Alpha virt. eigenvalues -- 3.06353 3.07077 3.09910 3.12285 3.15616 Alpha virt. eigenvalues -- 3.16510 3.19187 3.23780 3.25688 3.28616 Alpha virt. eigenvalues -- 3.29341 3.30040 3.30253 3.34542 3.40051 Alpha virt. eigenvalues -- 3.41458 3.42232 3.43835 3.46592 3.49912 Alpha virt. eigenvalues -- 3.51572 3.51938 3.54524 3.58046 3.58122 Alpha virt. eigenvalues -- 3.59616 3.62080 3.63685 3.64393 3.69561 Alpha virt. eigenvalues -- 3.74296 3.74447 3.76520 3.80786 3.83513 Alpha virt. eigenvalues -- 3.86783 3.87837 3.92025 3.92761 3.94193 Alpha virt. eigenvalues -- 3.96635 4.07799 4.07957 4.19317 4.26834 Alpha virt. eigenvalues -- 4.53056 4.56970 4.65239 4.81824 4.87442 Alpha virt. eigenvalues -- 5.28828 6.23033 6.23457 6.29495 6.31100 Alpha virt. eigenvalues -- 6.40935 6.89066 7.59702 7.60039 7.76399 Alpha virt. eigenvalues -- 23.63636 23.90008 23.99545 24.04018 24.08395 Alpha virt. eigenvalues -- 24.09172 24.14354 48.09217 289.80960 289.81172 Alpha virt. eigenvalues -- 290.013781020.92701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.853408 -0.652330 0.324196 -0.243119 0.086857 -0.243119 2 C -0.652330 6.680783 -0.492376 0.553488 -0.577210 0.553488 3 C 0.324196 -0.492376 6.779280 -0.202344 0.346709 -0.658673 4 C -0.243119 0.553488 -0.202344 5.734517 0.110458 0.518145 5 C 0.086857 -0.577210 0.346709 0.110458 5.296862 0.110458 6 C -0.243119 0.553488 -0.658673 0.518145 0.110458 5.734517 7 C 0.324196 -0.492376 -0.168417 -0.658673 0.346709 -0.202344 8 H -0.004079 -0.074483 0.032249 -0.010575 0.027595 -0.062971 9 H 0.000900 0.026216 -0.008235 0.025296 -0.077649 0.453022 10 H 0.000752 -0.006521 0.031996 -0.086761 0.457954 -0.086761 11 H 0.000900 0.026216 -0.077414 0.453022 -0.077649 0.025296 12 H -0.004079 -0.074483 0.434547 -0.062971 0.027595 -0.010575 13 Br 0.192627 -0.212741 0.077971 0.000192 0.009167 0.000192 14 H 0.459487 -0.098028 -0.002557 0.000777 0.001877 -0.004819 15 H 0.459487 -0.098028 0.024012 -0.004819 0.001877 0.000777 7 8 9 10 11 12 1 C 0.324196 -0.004079 0.000900 0.000752 0.000900 -0.004079 2 C -0.492376 -0.074483 0.026216 -0.006521 0.026216 -0.074483 3 C -0.168417 0.032249 -0.008235 0.031996 -0.077414 0.434547 4 C -0.658673 -0.010575 0.025296 -0.086761 0.453022 -0.062971 5 C 0.346709 0.027595 -0.077649 0.457954 -0.077649 0.027595 6 C -0.202344 -0.062971 0.453022 -0.086761 0.025296 -0.010575 7 C 6.779280 0.434547 -0.077414 0.031996 -0.008235 0.032249 8 H 0.434547 0.552456 -0.005628 -0.000362 0.000087 -0.000358 9 H -0.077414 -0.005628 0.561036 -0.005099 -0.000351 0.000087 10 H 0.031996 -0.000362 -0.005099 0.561727 -0.005099 -0.000362 11 H -0.008235 0.000087 -0.000351 -0.005099 0.561036 -0.005628 12 H 0.032249 -0.000358 0.000087 -0.000362 -0.005628 0.552456 13 Br 0.077971 0.000004 0.000155 -0.000158 0.000155 0.000004 14 H 0.024012 0.000086 0.000018 -0.000003 -0.000039 0.002902 15 H -0.002557 0.002902 -0.000039 -0.000003 0.000018 0.000086 13 14 15 1 C 0.192627 0.459487 0.459487 2 C -0.212741 -0.098028 -0.098028 3 C 0.077971 -0.002557 0.024012 4 C 0.000192 0.000777 -0.004819 5 C 0.009167 0.001877 0.001877 6 C 0.000192 -0.004819 0.000777 7 C 0.077971 0.024012 -0.002557 8 H 0.000004 0.000086 0.002902 9 H 0.000155 0.000018 -0.000039 10 H -0.000158 -0.000003 -0.000003 11 H 0.000155 -0.000039 0.000018 12 H 0.000004 0.002902 0.000086 13 Br 35.008884 -0.053909 -0.053909 14 H -0.053909 0.525660 -0.031433 15 H -0.053909 -0.031433 0.525660 Mulliken charges: 1 1 C -0.556084 2 C 0.938385 3 C -0.440944 4 C -0.126633 5 C -0.091612 6 C -0.126633 7 C -0.440944 8 H 0.108529 9 H 0.107687 10 H 0.106701 11 H 0.107687 12 H 0.108529 13 Br -0.046607 14 H 0.175970 15 H 0.175970 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.204144 2 C 0.938385 3 C -0.332415 4 C -0.018946 5 C 0.015089 6 C -0.018946 7 C -0.332415 13 Br -0.046607 Electronic spatial extent (au): = 1665.0381 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0706 Y= 1.1392 Z= 0.0000 Tot= 2.3632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7093 YY= -57.3016 ZZ= -55.0680 XY= 2.6456 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0163 YY= 1.3913 ZZ= 3.6250 XY= 2.6456 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.9210 YYY= -28.8909 ZZZ= 0.0000 XYY= 2.5827 XXY= -30.8300 XXZ= 0.0000 XZZ= 4.9884 YZZ= -12.4549 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.3936 YYYY= -1330.5946 ZZZZ= -303.4764 XXXY= 228.0405 XXXZ= -0.0000 YYYX= 206.4486 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -302.3395 XXZZ= -113.7376 YYZZ= -268.9582 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 70.6789 N-N= 5.250978980747D+02 E-N=-7.832473908967D+03 KE= 2.841373132704D+03 Symmetry A' KE= 2.382367595882D+03 Symmetry A" KE= 4.590055368224D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208101 -0.037478137 0.011260801 2 6 0.000027984 -0.005039764 0.004985601 3 6 -0.001043683 -0.000283782 0.000119848 4 6 -0.000651781 0.000314003 0.000071666 5 6 0.000000086 -0.000015527 0.000156425 6 6 0.000648254 0.000321221 0.000071666 7 6 0.001046770 -0.000272174 0.000119848 8 1 -0.000184461 -0.000131630 -0.000035518 9 1 -0.000118957 -0.000024247 0.000080764 10 1 0.000000143 -0.000025703 0.000104684 11 1 0.000119219 -0.000022925 0.000080764 12 1 0.000185911 -0.000129573 -0.000035518 13 35 -0.000300728 0.054159763 -0.021801140 14 1 -0.000958538 -0.005691260 0.002410055 15 1 0.001021680 -0.005680265 0.002410055 ------------------------------------------------------------------- Cartesian Forces: Max 0.054159763 RMS 0.010616780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058386026 RMS 0.007204766 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00880 0.01623 0.02132 0.02162 0.02169 Eigenvalues --- 0.02182 0.02186 0.02190 0.02197 0.02199 Eigenvalues --- 0.07109 0.07260 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20523 Eigenvalues --- 0.22000 0.22000 0.22282 0.23477 0.24998 Eigenvalues --- 0.33299 0.35351 0.35351 0.35496 0.35496 Eigenvalues --- 0.35600 0.35605 0.35605 0.42281 0.42432 Eigenvalues --- 0.46261 0.46456 0.46893 0.47191 RFO step: Lambda=-1.67445494D-02 EMin= 8.79983521D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03123162 RMS(Int)= 0.00758841 Iteration 2 RMS(Cart)= 0.00712368 RMS(Int)= 0.00036253 Iteration 3 RMS(Cart)= 0.00001605 RMS(Int)= 0.00036247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036247 ClnCor: largest displacement from symmetrization is 3.64D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81830 0.00572 0.00000 0.01635 0.01635 2.83465 R2 3.50923 0.05839 0.00000 0.26303 0.26303 3.77226 R3 2.05109 0.00065 0.00000 0.00174 0.00174 2.05284 R4 2.05109 0.00065 0.00000 0.00174 0.00174 2.05284 R5 2.64068 -0.00043 0.00000 -0.00092 -0.00092 2.63976 R6 2.64068 -0.00043 0.00000 -0.00092 -0.00092 2.63976 R7 2.62811 0.00028 0.00000 0.00057 0.00057 2.62868 R8 2.04877 0.00018 0.00000 0.00048 0.00048 2.04925 R9 2.63236 -0.00052 0.00000 -0.00105 -0.00105 2.63131 R10 2.04704 0.00014 0.00000 0.00039 0.00039 2.04742 R11 2.63236 -0.00052 0.00000 -0.00105 -0.00105 2.63131 R12 2.04712 0.00010 0.00000 0.00028 0.00028 2.04740 R13 2.62811 0.00028 0.00000 0.00057 0.00057 2.62868 R14 2.04704 0.00014 0.00000 0.00039 0.00039 2.04742 R15 2.04877 0.00018 0.00000 0.00048 0.00048 2.04925 A1 1.95003 0.00407 0.00000 0.02733 0.02746 1.97748 A2 1.96806 -0.00444 0.00000 -0.03073 -0.03174 1.93633 A3 1.96806 -0.00444 0.00000 -0.03073 -0.03174 1.93633 A4 1.82098 0.00318 0.00000 0.03508 0.03520 1.85618 A5 1.82098 0.00318 0.00000 0.03508 0.03520 1.85618 A6 1.92478 -0.00031 0.00000 -0.02582 -0.02785 1.89693 A7 2.10216 0.00040 0.00000 0.00158 0.00158 2.10374 A8 2.10216 0.00040 0.00000 0.00158 0.00158 2.10374 A9 2.07882 -0.00080 0.00000 -0.00314 -0.00314 2.07568 A10 2.10277 0.00044 0.00000 0.00174 0.00174 2.10451 A11 2.08754 -0.00016 0.00000 -0.00051 -0.00051 2.08703 A12 2.09288 -0.00028 0.00000 -0.00123 -0.00123 2.09165 A13 2.09502 0.00024 0.00000 0.00097 0.00097 2.09599 A14 2.09193 -0.00011 0.00000 -0.00042 -0.00042 2.09150 A15 2.09623 -0.00013 0.00000 -0.00055 -0.00055 2.09568 A16 2.09196 -0.00055 0.00000 -0.00230 -0.00230 2.08966 A17 2.09561 0.00027 0.00000 0.00115 0.00115 2.09675 A18 2.09561 0.00027 0.00000 0.00115 0.00115 2.09675 A19 2.09502 0.00024 0.00000 0.00097 0.00097 2.09599 A20 2.09623 -0.00013 0.00000 -0.00055 -0.00055 2.09568 A21 2.09193 -0.00011 0.00000 -0.00042 -0.00042 2.09150 A22 2.10277 0.00044 0.00000 0.00174 0.00174 2.10451 A23 2.08754 -0.00016 0.00000 -0.00051 -0.00051 2.08703 A24 2.09288 -0.00028 0.00000 -0.00123 -0.00123 2.09165 D1 -1.57635 0.00004 0.00000 0.00112 0.00113 -1.57522 D2 1.57635 -0.00004 0.00000 -0.00112 -0.00113 1.57522 D3 0.46821 0.00388 0.00000 0.04381 0.04297 0.51117 D4 -2.66228 0.00381 0.00000 0.04156 0.04071 -2.62157 D5 2.66228 -0.00381 0.00000 -0.04156 -0.04071 2.62157 D6 -0.46821 -0.00388 0.00000 -0.04381 -0.04297 -0.51117 D7 -3.13318 -0.00026 0.00000 -0.00696 -0.00696 -3.14014 D8 0.00536 -0.00017 0.00000 -0.00466 -0.00466 0.00070 D9 -0.00254 -0.00018 0.00000 -0.00471 -0.00471 -0.00726 D10 3.13600 -0.00010 0.00000 -0.00242 -0.00241 3.13358 D11 3.13318 0.00026 0.00000 0.00696 0.00696 3.14014 D12 -0.00536 0.00017 0.00000 0.00466 0.00466 -0.00070 D13 0.00254 0.00018 0.00000 0.00471 0.00471 0.00726 D14 -3.13600 0.00010 0.00000 0.00242 0.00241 -3.13358 D15 0.00013 0.00009 0.00000 0.00235 0.00236 0.00249 D16 3.13771 0.00005 0.00000 0.00127 0.00127 3.13898 D17 -3.13840 0.00000 0.00000 0.00005 0.00005 -3.13835 D18 -0.00082 -0.00004 0.00000 -0.00104 -0.00104 -0.00186 D19 0.00231 0.00000 0.00000 0.00007 0.00007 0.00239 D20 3.13894 -0.00003 0.00000 -0.00088 -0.00088 3.13805 D21 -3.13526 0.00005 0.00000 0.00116 0.00116 -3.13409 D22 0.00137 0.00001 0.00000 0.00021 0.00021 0.00158 D23 -0.00231 -0.00000 0.00000 -0.00007 -0.00007 -0.00239 D24 3.13526 -0.00005 0.00000 -0.00116 -0.00116 3.13409 D25 -3.13894 0.00003 0.00000 0.00088 0.00088 -3.13805 D26 -0.00137 -0.00001 0.00000 -0.00021 -0.00021 -0.00158 D27 -0.00013 -0.00009 0.00000 -0.00235 -0.00236 -0.00249 D28 3.13840 -0.00000 0.00000 -0.00005 -0.00005 3.13835 D29 -3.13771 -0.00005 0.00000 -0.00127 -0.00127 -3.13898 D30 0.00082 0.00004 0.00000 0.00104 0.00104 0.00186 Item Value Threshold Converged? Maximum Force 0.058386 0.000450 NO RMS Force 0.007205 0.000300 NO Maximum Displacement 0.221153 0.001800 NO RMS Displacement 0.037996 0.001200 NO Predicted change in Energy=-9.043342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000026 0.004719 -0.005440 2 6 0 0.000016 -0.002925 1.494573 3 6 0 1.203210 -0.005186 2.204259 4 6 0 1.204327 -0.014012 3.595269 5 6 0 0.000132 -0.023695 4.294330 6 6 0 -1.204097 -0.027385 3.595269 7 6 0 -1.203078 -0.018547 2.204259 8 1 0 -2.143256 -0.024515 1.663894 9 1 0 -2.144282 -0.041943 4.133509 10 1 0 0.000188 -0.033888 5.377718 11 1 0 2.144615 -0.018129 4.133509 12 1 0 2.143396 -0.000713 1.663894 13 35 0 -0.010228 1.842067 -0.785720 14 1 0 0.885382 -0.488614 -0.396282 15 1 0 -0.879901 -0.498416 -0.396282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500033 0.000000 3 C 2.516078 1.396902 0.000000 4 C 3.796831 2.421447 1.391038 0.000000 5 C 4.299864 2.799833 2.411667 1.392432 0.000000 6 C 3.796831 2.421447 2.780383 2.408461 1.392432 7 C 2.516078 1.396902 2.406326 2.780383 2.411667 8 H 2.716794 2.150059 3.389868 3.864793 3.393126 9 H 4.661642 3.400517 3.863814 3.391705 2.150513 10 H 5.383296 3.883268 3.393955 2.151155 1.083436 11 H 4.661642 3.400517 2.146722 1.083449 2.150513 12 H 2.716794 2.150059 1.084418 2.147612 3.393126 13 Br 1.996194 2.933231 3.718165 4.910523 5.411847 14 H 1.086316 2.143619 2.664119 4.032301 4.796005 15 H 1.086316 2.143619 3.368300 4.528922 4.796005 6 7 8 9 10 6 C 0.000000 7 C 1.391038 0.000000 8 H 2.147612 1.084418 0.000000 9 H 1.083449 2.146722 2.469676 0.000000 10 H 2.151155 3.393955 4.287998 2.479288 0.000000 11 H 3.391705 3.863814 4.948220 4.288963 2.479288 12 H 3.864793 3.389868 4.286718 4.948220 4.287998 13 Br 4.910523 3.718165 3.746271 5.683528 6.442615 14 H 4.528922 3.368300 3.692203 5.467850 5.859131 15 H 4.032301 2.664119 2.462717 4.725043 5.859131 11 12 13 14 15 11 H 0.000000 12 H 2.469676 0.000000 13 Br 5.683528 3.746271 0.000000 14 H 4.725043 2.462717 2.527025 0.000000 15 H 5.467850 3.692203 2.527025 1.765310 0.000000 Stoichiometry C7H7Br Framework group CS[SG(C3HBr),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750482 -1.107541 0.000000 2 6 0 -0.748602 0.392491 0.000000 3 6 0 -0.753037 1.102219 1.203163 4 6 0 -0.753037 2.493257 1.204230 5 6 0 -0.751594 3.192323 0.000000 6 6 0 -0.753037 2.493257 -1.204230 7 6 0 -0.753037 1.102219 -1.203163 8 1 0 -0.757215 0.561870 -2.143359 9 1 0 -0.758957 3.031545 -2.144481 10 1 0 -0.754908 4.275754 0.000000 11 1 0 -0.758957 3.031545 2.144481 12 1 0 -0.757215 0.561870 2.143359 13 35 0 1.081903 -1.899472 -0.000000 14 1 0 -1.251195 -1.495212 0.882655 15 1 0 -1.251195 -1.495212 -0.882655 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9361274 0.6440610 0.6048290 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 117 symmetry adapted cartesian basis functions of A" symmetry. There are 171 symmetry adapted basis functions of A' symmetry. There are 113 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 512.9921257515 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.750482 -1.107541 0.000000 2 C 2 1.9255 1.100 -0.748602 0.392491 0.000000 3 C 3 1.9255 1.100 -0.753037 1.102219 1.203163 4 C 4 1.9255 1.100 -0.753037 2.493257 1.204230 5 C 5 1.9255 1.100 -0.751594 3.192323 0.000000 6 C 6 1.9255 1.100 -0.753037 2.493257 -1.204230 7 C 7 1.9255 1.100 -0.753037 1.102219 -1.203163 8 H 8 1.4430 1.100 -0.757215 0.561870 -2.143359 9 H 9 1.4430 1.100 -0.758957 3.031545 -2.144481 10 H 10 1.4430 1.100 -0.754908 4.275754 0.000000 11 H 11 1.4430 1.100 -0.758957 3.031545 2.144481 12 H 12 1.4430 1.100 -0.757215 0.561870 2.143359 13 Br 13 2.0945 1.100 1.081903 -1.899472 -0.000000 14 H 14 1.4430 1.100 -1.251195 -1.495212 0.882655 15 H 15 1.4430 1.100 -1.251195 -1.495212 -0.882655 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 2.95D-06 NBF= 171 113 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 171 113 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225163/Gau-2194085.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999984 -0.000000 0.000000 -0.005665 Ang= -0.65 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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. Inv3: Mode=1 IEnd= 6169068. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 971 361. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 776 448. Error on total polarization charges = 0.01843 SCF Done: E(RB3LYP) = -2845.19051229 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0014 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076631 -0.013800926 0.009889018 2 6 -0.000021720 0.003911729 -0.003723293 3 6 0.000703497 0.000230547 0.000333744 4 6 0.000357029 -0.000428949 -0.000356493 5 6 -0.000000214 0.000038543 -0.000146108 6 6 -0.000352244 -0.000432888 -0.000356493 7 6 -0.000706014 0.000222720 0.000333744 8 1 -0.000000118 0.000176637 0.000094200 9 1 -0.000017155 -0.000030369 -0.000085376 10 1 -0.000000671 0.000120883 -0.000051435 11 1 0.000017491 -0.000030176 -0.000085376 12 1 -0.000001844 0.000176628 0.000094200 13 35 -0.000006678 0.001202753 -0.001030157 14 1 0.000957924 0.004326887 -0.002455087 15 1 -0.001005914 0.004315982 -0.002455087 ------------------------------------------------------------------- Cartesian Forces: Max 0.013800926 RMS 0.002881374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003968871 RMS 0.001240123 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.23D-03 DEPred=-9.04D-03 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 5.0454D-01 8.6297D-01 Trust test= 7.99D-01 RLast= 2.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00880 0.01622 0.02135 0.02162 0.02169 Eigenvalues --- 0.02182 0.02186 0.02190 0.02197 0.02199 Eigenvalues --- 0.07076 0.08106 0.15828 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.21215 Eigenvalues --- 0.22000 0.22016 0.22450 0.23531 0.24999 Eigenvalues --- 0.33817 0.35351 0.35360 0.35496 0.35496 Eigenvalues --- 0.35600 0.35605 0.35605 0.42292 0.42417 Eigenvalues --- 0.46261 0.46472 0.46894 0.47201 RFO step: Lambda=-8.78096501D-04 EMin= 8.79983521D-03 Quartic linear search produced a step of -0.05191. Iteration 1 RMS(Cart)= 0.00783520 RMS(Int)= 0.00028340 Iteration 2 RMS(Cart)= 0.00021671 RMS(Int)= 0.00020961 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020961 ClnCor: largest displacement from symmetrization is 1.63D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83465 -0.00397 -0.00085 -0.00962 -0.01047 2.82418 R2 3.77226 0.00151 -0.01365 0.03270 0.01904 3.79130 R3 2.05284 -0.00030 -0.00009 -0.00063 -0.00072 2.05212 R4 2.05284 -0.00030 -0.00009 -0.00063 -0.00072 2.05212 R5 2.63976 0.00048 0.00005 0.00092 0.00097 2.64074 R6 2.63976 0.00048 0.00005 0.00092 0.00097 2.64074 R7 2.62868 -0.00054 -0.00003 -0.00102 -0.00105 2.62763 R8 2.04925 -0.00005 -0.00002 -0.00008 -0.00010 2.04915 R9 2.63131 0.00034 0.00005 0.00055 0.00060 2.63192 R10 2.04742 -0.00003 -0.00002 -0.00003 -0.00005 2.04737 R11 2.63131 0.00034 0.00005 0.00055 0.00060 2.63192 R12 2.04740 -0.00005 -0.00001 -0.00011 -0.00013 2.04727 R13 2.62868 -0.00054 -0.00003 -0.00102 -0.00105 2.62763 R14 2.04742 -0.00003 -0.00002 -0.00003 -0.00005 2.04737 R15 2.04925 -0.00005 -0.00002 -0.00008 -0.00010 2.04915 A1 1.97748 -0.00175 -0.00143 -0.01330 -0.01461 1.96287 A2 1.93633 0.00390 0.00165 0.02481 0.02583 1.96216 A3 1.93633 0.00390 0.00165 0.02481 0.02583 1.96216 A4 1.85618 -0.00334 -0.00183 -0.03014 -0.03186 1.82432 A5 1.85618 -0.00334 -0.00183 -0.03014 -0.03186 1.82432 A6 1.89693 0.00012 0.00145 0.02122 0.02151 1.91844 A7 2.10374 -0.00021 -0.00008 -0.00074 -0.00084 2.10289 A8 2.10374 -0.00021 -0.00008 -0.00074 -0.00084 2.10289 A9 2.07568 0.00041 0.00016 0.00139 0.00154 2.07722 A10 2.10451 -0.00026 -0.00009 -0.00084 -0.00093 2.10358 A11 2.08703 0.00021 0.00003 0.00093 0.00096 2.08798 A12 2.09165 0.00005 0.00006 -0.00010 -0.00004 2.09161 A13 2.09599 -0.00013 -0.00005 -0.00047 -0.00052 2.09547 A14 2.09150 -0.00002 0.00002 -0.00025 -0.00023 2.09127 A15 2.09568 0.00015 0.00003 0.00073 0.00076 2.09644 A16 2.08966 0.00037 0.00012 0.00125 0.00137 2.09103 A17 2.09675 -0.00018 -0.00006 -0.00062 -0.00068 2.09607 A18 2.09675 -0.00018 -0.00006 -0.00062 -0.00068 2.09607 A19 2.09599 -0.00013 -0.00005 -0.00047 -0.00052 2.09547 A20 2.09568 0.00015 0.00003 0.00073 0.00076 2.09644 A21 2.09150 -0.00002 0.00002 -0.00025 -0.00023 2.09127 A22 2.10451 -0.00026 -0.00009 -0.00084 -0.00093 2.10358 A23 2.08703 0.00021 0.00003 0.00093 0.00096 2.08798 A24 2.09165 0.00005 0.00006 -0.00010 -0.00004 2.09161 D1 -1.57522 -0.00010 -0.00006 -0.00583 -0.00589 -1.58111 D2 1.57522 0.00010 0.00006 0.00583 0.00589 1.58111 D3 0.51117 -0.00282 -0.00223 -0.03602 -0.03871 0.47246 D4 -2.62157 -0.00261 -0.00211 -0.02435 -0.02694 -2.64851 D5 2.62157 0.00261 0.00211 0.02435 0.02694 2.64851 D6 -0.51117 0.00282 0.00223 0.03602 0.03871 -0.47246 D7 -3.14014 0.00040 0.00036 0.01831 0.01867 -3.12147 D8 0.00070 0.00028 0.00024 0.01362 0.01386 0.01456 D9 -0.00726 0.00019 0.00024 0.00682 0.00706 -0.00020 D10 3.13358 0.00007 0.00013 0.00212 0.00225 3.13583 D11 3.14014 -0.00040 -0.00036 -0.01831 -0.01867 3.12147 D12 -0.00070 -0.00028 -0.00024 -0.01362 -0.01386 -0.01456 D13 0.00726 -0.00019 -0.00024 -0.00682 -0.00706 0.00020 D14 -3.13358 -0.00007 -0.00013 -0.00212 -0.00225 -3.13583 D15 0.00249 -0.00012 -0.00012 -0.00450 -0.00462 -0.00213 D16 3.13898 -0.00007 -0.00007 -0.00272 -0.00278 3.13620 D17 -3.13835 -0.00000 -0.00000 0.00020 0.00020 -3.13815 D18 -0.00186 0.00004 0.00005 0.00199 0.00204 0.00019 D19 0.00239 0.00004 -0.00000 0.00207 0.00206 0.00445 D20 3.13805 0.00008 0.00005 0.00312 0.00316 3.14122 D21 -3.13409 -0.00000 -0.00006 0.00028 0.00022 -3.13387 D22 0.00158 0.00003 -0.00001 0.00133 0.00132 0.00289 D23 -0.00239 -0.00004 0.00000 -0.00207 -0.00206 -0.00445 D24 3.13409 0.00000 0.00006 -0.00028 -0.00022 3.13387 D25 -3.13805 -0.00008 -0.00005 -0.00312 -0.00316 -3.14122 D26 -0.00158 -0.00003 0.00001 -0.00133 -0.00132 -0.00289 D27 -0.00249 0.00012 0.00012 0.00450 0.00462 0.00213 D28 3.13835 0.00000 0.00000 -0.00020 -0.00020 3.13815 D29 -3.13898 0.00007 0.00007 0.00272 0.00278 -3.13620 D30 0.00186 -0.00004 -0.00005 -0.00199 -0.00204 -0.00019 Item Value Threshold Converged? Maximum Force 0.003969 0.000450 NO RMS Force 0.001240 0.000300 NO Maximum Displacement 0.037651 0.001800 NO RMS Displacement 0.007753 0.001200 NO Predicted change in Energy=-4.595186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000084 -0.015205 0.002116 2 6 0 0.000013 -0.002307 1.496553 3 6 0 1.204183 -0.001918 2.205602 4 6 0 1.205081 -0.014025 3.596031 5 6 0 0.000134 -0.024110 4.294425 6 6 0 -1.204851 -0.027407 3.596031 7 6 0 -1.204087 -0.015290 2.205602 8 1 0 -2.144326 -0.021144 1.665453 9 1 0 -2.145047 -0.042475 4.134181 10 1 0 0.000188 -0.033897 5.377750 11 1 0 2.145387 -0.018652 4.134181 12 1 0 2.144429 0.002670 1.665453 13 35 0 -0.010173 1.832112 -0.780466 14 1 0 0.891780 -0.479829 -0.408077 15 1 0 -0.886397 -0.489702 -0.408077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494493 0.000000 3 C 2.511051 1.397417 0.000000 4 C 3.790546 2.420771 1.390482 0.000000 5 C 4.292318 2.797956 2.411101 1.392750 0.000000 6 C 3.790546 2.420771 2.781616 2.409970 1.392750 7 C 2.511051 1.397417 2.408307 2.781616 2.411101 8 H 2.713894 2.151063 3.391849 3.865969 3.392670 9 H 4.655780 3.399996 3.865023 3.393196 2.151236 10 H 5.375666 3.881325 3.393103 2.150973 1.083369 11 H 4.655780 3.399996 2.146057 1.083421 2.151236 12 H 2.713894 2.151063 1.084364 2.147041 3.392670 13 Br 2.006270 2.924041 3.708764 4.902937 5.403720 14 H 1.085936 2.156593 2.675315 4.043268 4.807935 15 H 1.085936 2.156593 3.382274 4.542404 4.807935 6 7 8 9 10 6 C 0.000000 7 C 1.390482 0.000000 8 H 2.147041 1.084364 0.000000 9 H 1.083421 2.146057 2.468820 0.000000 10 H 2.150973 3.393103 4.287220 2.479632 0.000000 11 H 3.393196 3.865023 4.949370 4.290501 2.479632 12 H 3.865969 3.391849 4.288821 4.949370 4.287220 13 Br 4.902937 3.708764 3.737873 5.676753 6.434728 14 H 4.542404 3.382274 3.705113 5.481397 5.871080 15 H 4.043268 2.675315 2.470113 4.734588 5.871080 11 12 13 14 15 11 H 0.000000 12 H 2.468820 0.000000 13 Br 5.676753 3.737873 0.000000 14 H 4.734588 2.470113 2.509435 0.000000 15 H 5.481397 3.705113 2.509435 1.778205 0.000000 Stoichiometry C7H7Br Framework group CS[SG(C3HBr),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768162 -1.101028 0.000000 2 6 0 -0.742246 0.393240 0.000000 3 6 0 -0.742367 1.102316 1.204153 4 6 0 -0.742367 2.492798 1.204985 5 6 0 -0.739678 3.191195 0.000000 6 6 0 -0.742367 2.492798 -1.204985 7 6 0 -0.742367 1.102316 -1.204153 8 1 0 -0.747706 0.562193 -2.144411 9 1 0 -0.747528 3.031013 -2.145250 10 1 0 -0.740028 4.274564 0.000000 11 1 0 -0.747528 3.031013 2.145250 12 1 0 -0.747706 0.562193 2.144411 13 35 0 1.072297 -1.899673 -0.000000 14 1 0 -1.241285 -1.507116 0.889102 15 1 0 -1.241285 -1.507116 -0.889102 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9299952 0.6462747 0.6067234 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 117 symmetry adapted cartesian basis functions of A" symmetry. There are 171 symmetry adapted basis functions of A' symmetry. There are 113 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 513.2645756785 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.768162 -1.101028 0.000000 2 C 2 1.9255 1.100 -0.742246 0.393240 0.000000 3 C 3 1.9255 1.100 -0.742367 1.102316 1.204153 4 C 4 1.9255 1.100 -0.742367 2.492798 1.204985 5 C 5 1.9255 1.100 -0.739678 3.191195 0.000000 6 C 6 1.9255 1.100 -0.742367 2.492798 -1.204985 7 C 7 1.9255 1.100 -0.742367 1.102316 -1.204153 8 H 8 1.4430 1.100 -0.747706 0.562193 -2.144411 9 H 9 1.4430 1.100 -0.747528 3.031013 -2.145250 10 H 10 1.4430 1.100 -0.740028 4.274564 0.000000 11 H 11 1.4430 1.100 -0.747528 3.031013 2.145250 12 H 12 1.4430 1.100 -0.747706 0.562193 2.144411 13 Br 13 2.0945 1.100 1.072297 -1.899673 -0.000000 14 H 14 1.4430 1.100 -1.241285 -1.507116 0.889102 15 H 15 1.4430 1.100 -1.241285 -1.507116 -0.889102 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 2.93D-06 NBF= 171 113 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 171 113 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225163/Gau-2194085.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000000 0.000000 0.001985 Ang= 0.23 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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. Inv3: Mode=1 IEnd= 6169068. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1287. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 793 397. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1287. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 775 443. Error on total polarization charges = 0.01847 SCF Done: E(RB3LYP) = -2845.19113251 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0014 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038459 -0.006926379 0.005094754 2 6 -0.000006417 0.001155721 -0.002866735 3 6 0.000338635 -0.000314468 0.000141329 4 6 0.000017289 0.000181578 -0.000105029 5 6 0.000000394 -0.000070899 -0.000008830 6 6 -0.000019304 0.000181375 -0.000105029 7 6 -0.000335122 -0.000318210 0.000141329 8 1 0.000072516 0.000053091 -0.000006269 9 1 0.000039794 0.000013677 -0.000004249 10 1 0.000000272 -0.000048951 0.000004385 11 1 -0.000039943 0.000013234 -0.000004249 12 1 -0.000073101 0.000052283 -0.000006269 13 35 -0.000014136 0.002545767 -0.001334717 14 1 -0.000081880 0.001740690 -0.000470210 15 1 0.000062544 0.001741491 -0.000470210 ------------------------------------------------------------------- Cartesian Forces: Max 0.006926379 RMS 0.001482099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002864557 RMS 0.000606945 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.20D-04 DEPred=-4.60D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 8.4853D-01 3.0506D-01 Trust test= 1.35D+00 RLast= 1.02D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00880 0.01626 0.02148 0.02162 0.02179 Eigenvalues --- 0.02186 0.02186 0.02197 0.02199 0.02217 Eigenvalues --- 0.05051 0.07174 0.14711 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.21659 Eigenvalues --- 0.22000 0.22042 0.22730 0.23619 0.24995 Eigenvalues --- 0.32651 0.35351 0.35420 0.35496 0.35496 Eigenvalues --- 0.35601 0.35605 0.35605 0.42282 0.42426 Eigenvalues --- 0.46261 0.46465 0.46893 0.47205 RFO step: Lambda=-1.19120540D-04 EMin= 8.79983521D-03 Quartic linear search produced a step of 0.62221. Iteration 1 RMS(Cart)= 0.00687310 RMS(Int)= 0.00028274 Iteration 2 RMS(Cart)= 0.00013447 RMS(Int)= 0.00025499 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00025499 ClnCor: largest displacement from symmetrization is 1.24D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82418 -0.00281 -0.00651 -0.00851 -0.01502 2.80916 R2 3.79130 0.00286 0.01185 0.02165 0.03350 3.82480 R3 2.05212 -0.00063 -0.00045 -0.00261 -0.00306 2.04906 R4 2.05212 -0.00063 -0.00045 -0.00261 -0.00306 2.04906 R5 2.64074 0.00018 0.00061 0.00018 0.00079 2.64152 R6 2.64074 0.00018 0.00061 0.00018 0.00079 2.64152 R7 2.62763 -0.00011 -0.00065 0.00014 -0.00051 2.62712 R8 2.04915 -0.00006 -0.00006 -0.00022 -0.00028 2.04887 R9 2.63192 0.00004 0.00037 -0.00023 0.00015 2.63206 R10 2.04737 -0.00004 -0.00003 -0.00014 -0.00017 2.04720 R11 2.63192 0.00004 0.00037 -0.00023 0.00015 2.63206 R12 2.04727 0.00000 -0.00008 0.00009 0.00002 2.04729 R13 2.62763 -0.00011 -0.00065 0.00014 -0.00051 2.62712 R14 2.04737 -0.00004 -0.00003 -0.00014 -0.00017 2.04720 R15 2.04915 -0.00006 -0.00006 -0.00022 -0.00028 2.04887 A1 1.96287 -0.00030 -0.00909 0.00034 -0.00861 1.95426 A2 1.96216 0.00104 0.01607 0.00065 0.01592 1.97808 A3 1.96216 0.00104 0.01607 0.00065 0.01592 1.97808 A4 1.82432 -0.00112 -0.01983 -0.00362 -0.02332 1.80100 A5 1.82432 -0.00112 -0.01983 -0.00362 -0.02332 1.80100 A6 1.91844 0.00017 0.01338 0.00515 0.01714 1.93558 A7 2.10289 -0.00004 -0.00053 0.00013 -0.00042 2.10248 A8 2.10289 -0.00004 -0.00053 0.00013 -0.00042 2.10248 A9 2.07722 0.00008 0.00096 -0.00020 0.00075 2.07797 A10 2.10358 -0.00009 -0.00058 -0.00007 -0.00065 2.10293 A11 2.08798 0.00000 0.00060 -0.00064 -0.00005 2.08793 A12 2.09161 0.00009 -0.00003 0.00075 0.00071 2.09232 A13 2.09547 0.00001 -0.00032 0.00034 0.00002 2.09549 A14 2.09127 0.00001 -0.00014 0.00024 0.00010 2.09137 A15 2.09644 -0.00002 0.00047 -0.00059 -0.00012 2.09631 A16 2.09103 0.00007 0.00085 -0.00034 0.00051 2.09155 A17 2.09607 -0.00003 -0.00042 0.00017 -0.00026 2.09582 A18 2.09607 -0.00003 -0.00042 0.00017 -0.00026 2.09582 A19 2.09547 0.00001 -0.00032 0.00034 0.00002 2.09549 A20 2.09644 -0.00002 0.00047 -0.00059 -0.00012 2.09631 A21 2.09127 0.00001 -0.00014 0.00024 0.00010 2.09137 A22 2.10358 -0.00009 -0.00058 -0.00007 -0.00065 2.10293 A23 2.08798 0.00000 0.00060 -0.00064 -0.00005 2.08793 A24 2.09161 0.00009 -0.00003 0.00075 0.00071 2.09232 D1 -1.58111 -0.00001 -0.00366 0.00146 -0.00220 -1.58331 D2 1.58111 0.00001 0.00366 -0.00146 0.00220 1.58331 D3 0.47246 -0.00094 -0.02409 -0.00250 -0.02713 0.44533 D4 -2.64851 -0.00092 -0.01676 -0.00542 -0.02274 -2.67125 D5 2.64851 0.00092 0.01676 0.00542 0.02274 2.67125 D6 -0.47246 0.00094 0.02409 0.00250 0.02713 -0.44533 D7 -3.12147 -0.00005 0.01162 -0.01186 -0.00024 -3.12171 D8 0.01456 0.00003 0.00862 -0.00366 0.00496 0.01952 D9 -0.00020 -0.00007 0.00439 -0.00898 -0.00459 -0.00478 D10 3.13583 0.00001 0.00140 -0.00078 0.00061 3.13644 D11 3.12147 0.00005 -0.01162 0.01186 0.00024 3.12171 D12 -0.01456 -0.00003 -0.00862 0.00366 -0.00496 -0.01952 D13 0.00020 0.00007 -0.00439 0.00898 0.00459 0.00478 D14 -3.13583 -0.00001 -0.00140 0.00078 -0.00061 -3.13644 D15 -0.00213 0.00006 -0.00288 0.00666 0.00379 0.00166 D16 3.13620 0.00004 -0.00173 0.00409 0.00236 3.13856 D17 -3.13815 -0.00002 0.00012 -0.00154 -0.00142 -3.13957 D18 0.00019 -0.00004 0.00127 -0.00412 -0.00285 -0.00267 D19 0.00445 -0.00004 0.00128 -0.00421 -0.00292 0.00153 D20 3.14122 -0.00003 0.00197 -0.00396 -0.00199 3.13923 D21 -3.13387 -0.00002 0.00014 -0.00162 -0.00149 -3.13536 D22 0.00289 -0.00001 0.00082 -0.00137 -0.00055 0.00234 D23 -0.00445 0.00004 -0.00128 0.00421 0.00292 -0.00153 D24 3.13387 0.00002 -0.00014 0.00162 0.00149 3.13536 D25 -3.14122 0.00003 -0.00197 0.00396 0.00199 -3.13923 D26 -0.00289 0.00001 -0.00082 0.00137 0.00055 -0.00234 D27 0.00213 -0.00006 0.00288 -0.00666 -0.00379 -0.00166 D28 3.13815 0.00002 -0.00012 0.00154 0.00142 3.13957 D29 -3.13620 -0.00004 0.00173 -0.00409 -0.00236 -3.13856 D30 -0.00019 0.00004 -0.00127 0.00412 0.00285 0.00267 Item Value Threshold Converged? Maximum Force 0.002865 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.026322 0.001800 NO RMS Displacement 0.006851 0.001200 NO Predicted change in Energy=-1.607697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000162 -0.029134 0.010056 2 6 0 0.000050 -0.009046 1.496463 3 6 0 1.204840 -0.007850 2.205279 4 6 0 1.205321 -0.012891 3.595481 5 6 0 0.000118 -0.021194 4.293610 6 6 0 -1.205104 -0.026275 3.595481 7 6 0 -1.204678 -0.021229 2.205279 8 1 0 -2.144560 -0.027111 1.664809 9 1 0 -2.145039 -0.038576 4.133978 10 1 0 0.000152 -0.027340 5.376971 11 1 0 2.145335 -0.014753 4.133978 12 1 0 2.144729 -0.003294 1.664809 13 35 0 -0.010203 1.837437 -0.772483 14 1 0 0.895703 -0.470002 -0.413477 15 1 0 -0.890429 -0.479920 -0.413477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486543 0.000000 3 C 2.504138 1.397834 0.000000 4 C 3.782584 2.420448 1.390211 0.000000 5 C 4.283561 2.797173 2.410946 1.392828 0.000000 6 C 3.782584 2.420448 2.782234 2.410462 1.392828 7 C 2.504138 1.397834 2.409555 2.782234 2.410946 8 H 2.708882 2.151283 3.392780 3.866445 3.392679 9 H 4.648517 3.399818 3.865554 3.393457 2.151158 10 H 5.366915 3.880551 3.392828 2.150895 1.083378 11 H 4.648517 3.399818 2.145800 1.083332 2.151158 12 H 2.708882 2.151283 1.084214 2.147108 3.392679 13 Br 2.023996 2.925358 3.707894 4.896970 5.396287 14 H 1.084316 2.159293 2.677132 4.046796 4.812502 15 H 1.084316 2.159293 3.386870 4.547750 4.812502 6 7 8 9 10 6 C 0.000000 7 C 1.390211 0.000000 8 H 2.147108 1.084214 0.000000 9 H 1.083332 2.145800 2.469196 0.000000 10 H 2.150895 3.392828 4.287183 2.479314 0.000000 11 H 3.393457 3.865554 4.949762 4.290439 2.479314 12 H 3.866445 3.392780 4.289355 4.949762 4.287183 13 Br 4.896970 3.707894 3.737968 5.670125 6.425985 14 H 4.547750 3.386870 3.709262 5.487403 5.875989 15 H 4.046796 2.677132 2.469241 4.737951 5.875989 11 12 13 14 15 11 H 0.000000 12 H 2.469196 0.000000 13 Br 5.670125 3.737968 0.000000 14 H 4.737951 2.469241 2.504761 0.000000 15 H 5.487403 3.709262 2.504761 1.786160 0.000000 Stoichiometry C7H7Br Framework group CS[SG(C3HBr),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776995 -1.100472 0.000000 2 6 0 -0.751514 0.385852 0.000000 3 6 0 -0.754437 1.094683 1.204778 4 6 0 -0.754437 2.484894 1.205231 5 6 0 -0.753515 3.183025 -0.000000 6 6 0 -0.754437 2.484894 -1.205231 7 6 0 -0.754437 1.094683 -1.204778 8 1 0 -0.757060 0.554219 -2.144677 9 1 0 -0.759565 3.023414 -2.145220 10 1 0 -0.755730 4.266400 -0.000000 11 1 0 -0.759565 3.023414 2.145220 12 1 0 -0.757060 0.554219 2.144677 13 35 0 1.086752 -1.889779 0.000000 14 1 0 -1.224363 -1.522385 0.893080 15 1 0 -1.224363 -1.522385 -0.893080 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9050791 0.6472442 0.6080801 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 117 symmetry adapted cartesian basis functions of A" symmetry. There are 171 symmetry adapted basis functions of A' symmetry. There are 113 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 513.0338467098 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.776995 -1.100472 0.000000 2 C 2 1.9255 1.100 -0.751514 0.385852 0.000000 3 C 3 1.9255 1.100 -0.754437 1.094683 1.204778 4 C 4 1.9255 1.100 -0.754437 2.484894 1.205231 5 C 5 1.9255 1.100 -0.753515 3.183025 -0.000000 6 C 6 1.9255 1.100 -0.754437 2.484894 -1.205231 7 C 7 1.9255 1.100 -0.754437 1.094683 -1.204778 8 H 8 1.4430 1.100 -0.757060 0.554219 -2.144677 9 H 9 1.4430 1.100 -0.759565 3.023414 -2.145220 10 H 10 1.4430 1.100 -0.755730 4.266400 -0.000000 11 H 11 1.4430 1.100 -0.759565 3.023414 2.145220 12 H 12 1.4430 1.100 -0.757060 0.554219 2.144677 13 Br 13 2.0945 1.100 1.086752 -1.889779 -0.000000 14 H 14 1.4430 1.100 -1.224363 -1.522385 0.893080 15 H 15 1.4430 1.100 -1.224363 -1.522385 -0.893080 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 2.93D-06 NBF= 171 113 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 171 113 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225163/Gau-2194085.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 -0.000000 -0.003229 Ang= -0.37 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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. Inv3: Mode=1 IEnd= 6117552. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 788 396. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 976 355. Error on total polarization charges = 0.01852 SCF Done: E(RB3LYP) = -2845.19131394 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0014 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005321 -0.000958202 0.000645909 2 6 0.000001997 -0.000359737 -0.000534297 3 6 0.000071737 0.000171599 0.000341929 4 6 0.000043927 -0.000073865 -0.000075341 5 6 -0.000000528 0.000095127 0.000012269 6 6 -0.000043104 -0.000074348 -0.000075341 7 6 -0.000073639 0.000170792 0.000341929 8 1 0.000013963 -0.000058448 -0.000037159 9 1 0.000002217 -0.000015108 0.000024462 10 1 -0.000000056 0.000010156 -0.000007234 11 1 -0.000002049 -0.000015132 0.000024462 12 1 -0.000013313 -0.000058600 -0.000037159 13 35 -0.000007983 0.001437644 -0.000623984 14 1 -0.000060821 -0.000136281 -0.000000221 15 1 0.000062331 -0.000135597 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437644 RMS 0.000319764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001566653 RMS 0.000198553 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.81D-04 DEPred=-1.61D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 8.4853D-01 2.3301D-01 Trust test= 1.13D+00 RLast= 7.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00880 0.01631 0.02156 0.02162 0.02180 Eigenvalues --- 0.02186 0.02186 0.02197 0.02199 0.02225 Eigenvalues --- 0.04522 0.07245 0.14075 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.21244 Eigenvalues --- 0.22000 0.22026 0.22511 0.23661 0.24992 Eigenvalues --- 0.33305 0.35351 0.35457 0.35496 0.35500 Eigenvalues --- 0.35601 0.35605 0.35607 0.42289 0.42430 Eigenvalues --- 0.46261 0.46454 0.46893 0.47198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.81057972D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11982 -0.11982 Iteration 1 RMS(Cart)= 0.00156616 RMS(Int)= 0.00001470 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00001460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001460 ClnCor: largest displacement from symmetrization is 3.69D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80916 -0.00002 -0.00180 0.00016 -0.00164 2.80752 R2 3.82480 0.00157 0.00401 0.00736 0.01137 3.83617 R3 2.04906 0.00001 -0.00037 0.00013 -0.00023 2.04883 R4 2.04906 0.00001 -0.00037 0.00013 -0.00023 2.04883 R5 2.64152 0.00021 0.00009 0.00055 0.00064 2.64216 R6 2.64152 0.00021 0.00009 0.00055 0.00064 2.64216 R7 2.62712 -0.00005 -0.00006 -0.00014 -0.00020 2.62692 R8 2.04887 0.00001 -0.00003 0.00003 -0.00000 2.04886 R9 2.63206 0.00000 0.00002 0.00001 0.00003 2.63209 R10 2.04720 0.00001 -0.00002 0.00004 0.00002 2.04722 R11 2.63206 0.00000 0.00002 0.00001 0.00003 2.63209 R12 2.04729 -0.00001 0.00000 -0.00003 -0.00003 2.04726 R13 2.62712 -0.00005 -0.00006 -0.00014 -0.00020 2.62692 R14 2.04720 0.00001 -0.00002 0.00004 0.00002 2.04722 R15 2.04887 0.00001 -0.00003 0.00003 -0.00000 2.04886 A1 1.95426 0.00011 -0.00103 0.00061 -0.00042 1.95384 A2 1.97808 -0.00004 0.00191 -0.00001 0.00185 1.97994 A3 1.97808 -0.00004 0.00191 -0.00001 0.00185 1.97994 A4 1.80100 0.00003 -0.00279 0.00037 -0.00242 1.79858 A5 1.80100 0.00003 -0.00279 0.00037 -0.00242 1.79858 A6 1.93558 -0.00009 0.00205 -0.00125 0.00073 1.93631 A7 2.10248 0.00010 -0.00005 0.00041 0.00036 2.10284 A8 2.10248 0.00010 -0.00005 0.00041 0.00036 2.10284 A9 2.07797 -0.00019 0.00009 -0.00077 -0.00068 2.07728 A10 2.10293 0.00008 -0.00008 0.00042 0.00035 2.10328 A11 2.08793 -0.00008 -0.00001 -0.00045 -0.00046 2.08748 A12 2.09232 -0.00000 0.00009 0.00003 0.00011 2.09243 A13 2.09549 0.00000 0.00000 -0.00006 -0.00006 2.09544 A14 2.09137 0.00002 0.00001 0.00016 0.00018 2.09155 A15 2.09631 -0.00003 -0.00001 -0.00010 -0.00012 2.09620 A16 2.09155 0.00002 0.00006 0.00005 0.00011 2.09165 A17 2.09582 -0.00001 -0.00003 -0.00003 -0.00006 2.09576 A18 2.09582 -0.00001 -0.00003 -0.00003 -0.00006 2.09576 A19 2.09549 0.00000 0.00000 -0.00006 -0.00006 2.09544 A20 2.09631 -0.00003 -0.00001 -0.00010 -0.00012 2.09620 A21 2.09137 0.00002 0.00001 0.00016 0.00018 2.09155 A22 2.10293 0.00008 -0.00008 0.00042 0.00035 2.10328 A23 2.08793 -0.00008 -0.00001 -0.00045 -0.00046 2.08748 A24 2.09232 -0.00000 0.00009 0.00003 0.00011 2.09243 D1 -1.58331 0.00002 -0.00026 0.00122 0.00096 -1.58235 D2 1.58331 -0.00002 0.00026 -0.00122 -0.00096 1.58235 D3 0.44533 0.00012 -0.00325 0.00210 -0.00118 0.44414 D4 -2.67125 0.00008 -0.00272 -0.00034 -0.00310 -2.67435 D5 2.67125 -0.00008 0.00272 0.00034 0.00310 2.67435 D6 -0.44533 -0.00012 0.00325 -0.00210 0.00118 -0.44414 D7 -3.12171 -0.00003 -0.00003 -0.00064 -0.00067 -3.12237 D8 0.01952 -0.00006 0.00059 -0.00300 -0.00240 0.01712 D9 -0.00478 0.00002 -0.00055 0.00179 0.00124 -0.00355 D10 3.13644 -0.00002 0.00007 -0.00057 -0.00050 3.13594 D11 3.12171 0.00003 0.00003 0.00064 0.00067 3.12237 D12 -0.01952 0.00006 -0.00059 0.00300 0.00240 -0.01712 D13 0.00478 -0.00002 0.00055 -0.00179 -0.00124 0.00355 D14 -3.13644 0.00002 -0.00007 0.00057 0.00050 -3.13594 D15 0.00166 -0.00003 0.00045 -0.00197 -0.00152 0.00015 D16 3.13856 -0.00002 0.00028 -0.00122 -0.00094 3.13763 D17 -3.13957 0.00001 -0.00017 0.00040 0.00023 -3.13934 D18 -0.00267 0.00002 -0.00034 0.00115 0.00081 -0.00186 D19 0.00153 0.00004 -0.00035 0.00213 0.00177 0.00330 D20 3.13923 0.00001 -0.00024 0.00081 0.00057 3.13980 D21 -3.13536 0.00003 -0.00018 0.00137 0.00119 -3.13417 D22 0.00234 -0.00000 -0.00007 0.00006 -0.00001 0.00233 D23 -0.00153 -0.00004 0.00035 -0.00213 -0.00177 -0.00330 D24 3.13536 -0.00003 0.00018 -0.00137 -0.00119 3.13417 D25 -3.13923 -0.00001 0.00024 -0.00081 -0.00057 -3.13980 D26 -0.00234 0.00000 0.00007 -0.00006 0.00001 -0.00233 D27 -0.00166 0.00003 -0.00045 0.00197 0.00152 -0.00015 D28 3.13957 -0.00001 0.00017 -0.00040 -0.00023 3.13934 D29 -3.13856 0.00002 -0.00028 0.00122 0.00094 -3.13763 D30 0.00267 -0.00002 0.00034 -0.00115 -0.00081 0.00186 Item Value Threshold Converged? Maximum Force 0.001567 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.008201 0.001800 NO RMS Displacement 0.001566 0.001200 NO Predicted change in Energy=-9.053619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000171 -0.030762 0.010675 2 6 0 0.000060 -0.010857 1.496218 3 6 0 1.204893 -0.008582 2.205625 4 6 0 1.205374 -0.012981 3.595723 5 6 0 0.000110 -0.019889 4.293798 6 6 0 -1.205155 -0.026365 3.595723 7 6 0 -1.204724 -0.021961 2.205625 8 1 0 -2.144533 -0.029141 1.665048 9 1 0 -2.145003 -0.038708 4.134391 10 1 0 0.000139 -0.024996 5.377149 11 1 0 2.145301 -0.014885 4.134391 12 1 0 2.144724 -0.005325 1.665048 13 35 0 -0.010227 1.841777 -0.773191 14 1 0 0.895822 -0.469293 -0.414734 15 1 0 -0.890556 -0.479212 -0.414734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485677 0.000000 3 C 2.503928 1.398172 0.000000 4 C 3.782248 2.420889 1.390105 0.000000 5 C 4.283137 2.797594 2.410829 1.392845 0.000000 6 C 3.782248 2.420889 2.782269 2.410566 1.392845 7 C 2.503928 1.398172 2.409654 2.782269 2.410829 8 H 2.708635 2.151306 3.392831 3.866476 3.392625 9 H 4.648319 3.400298 3.865598 3.393501 2.151111 10 H 5.366477 3.880957 3.392678 2.150864 1.083363 11 H 4.648319 3.400298 2.145819 1.083342 2.151111 12 H 2.708635 2.151306 1.084212 2.147078 3.392625 13 Br 2.030013 2.929604 3.711292 4.899512 5.398174 14 H 1.084193 2.159697 2.678445 4.048186 4.813994 15 H 1.084193 2.159697 3.388021 4.549072 4.813994 6 7 8 9 10 6 C 0.000000 7 C 1.390105 0.000000 8 H 2.147078 1.084212 0.000000 9 H 1.083342 2.145819 2.469361 0.000000 10 H 2.150864 3.392678 4.287112 2.479167 0.000000 11 H 3.393501 3.865598 4.949801 4.290370 2.479167 12 H 3.866476 3.392831 4.289323 4.949801 4.287112 13 Br 4.899512 3.711292 3.741738 5.672553 6.427413 14 H 4.549072 3.388021 3.709850 5.488767 5.877548 15 H 4.048186 2.678445 2.469922 4.739433 5.877548 11 12 13 14 15 11 H 0.000000 12 H 2.469361 0.000000 13 Br 5.672553 3.741738 0.000000 14 H 4.739433 2.469922 2.508079 0.000000 15 H 5.488767 3.709850 2.508079 1.786406 0.000000 Stoichiometry C7H7Br Framework group CS[SG(C3HBr),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779644 -1.100019 -0.000000 2 6 0 -0.755036 0.385454 -0.000000 3 6 0 -0.757204 1.094871 1.204827 4 6 0 -0.757204 2.484976 1.205283 5 6 0 -0.755209 3.183048 0.000000 6 6 0 -0.757204 2.484976 -1.205283 7 6 0 -0.757204 1.094871 -1.204827 8 1 0 -0.760877 0.554303 -2.144661 9 1 0 -0.762622 3.023664 -2.145185 10 1 0 -0.756886 4.266410 0.000000 11 1 0 -0.762622 3.023664 2.145185 12 1 0 -0.760877 0.554303 2.144661 13 35 0 1.090431 -1.889811 0.000000 14 1 0 -1.224487 -1.524022 0.893203 15 1 0 -1.224487 -1.524022 -0.893203 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8979987 0.6463993 0.6074973 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 117 symmetry adapted cartesian basis functions of A" symmetry. There are 171 symmetry adapted basis functions of A' symmetry. There are 113 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 512.6954023647 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.779644 -1.100019 -0.000000 2 C 2 1.9255 1.100 -0.755036 0.385454 0.000000 3 C 3 1.9255 1.100 -0.757204 1.094871 1.204827 4 C 4 1.9255 1.100 -0.757204 2.484976 1.205283 5 C 5 1.9255 1.100 -0.755209 3.183048 0.000000 6 C 6 1.9255 1.100 -0.757204 2.484976 -1.205283 7 C 7 1.9255 1.100 -0.757204 1.094871 -1.204827 8 H 8 1.4430 1.100 -0.760877 0.554303 -2.144661 9 H 9 1.4430 1.100 -0.762622 3.023664 -2.145185 10 H 10 1.4430 1.100 -0.756886 4.266410 0.000000 11 H 11 1.4430 1.100 -0.762622 3.023664 2.145185 12 H 12 1.4430 1.100 -0.760877 0.554303 2.144661 13 Br 13 2.0945 1.100 1.090431 -1.889811 -0.000000 14 H 14 1.4430 1.100 -1.224487 -1.524022 0.893203 15 H 15 1.4430 1.100 -1.224487 -1.524022 -0.893203 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 2.93D-06 NBF= 171 113 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 171 113 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225163/Gau-2194085.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000520 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6134700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 908 81. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 624 50. Error on total polarization charges = 0.01853 SCF Done: E(RB3LYP) = -2845.19132509 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0014 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000527 -0.000094861 0.000119800 2 6 0.000000397 -0.000071549 -0.000061475 3 6 0.000001208 -0.000022853 0.000091269 4 6 0.000009481 0.000034355 -0.000047273 5 6 0.000000228 -0.000040991 0.000010887 6 6 -0.000009862 0.000034248 -0.000047273 7 6 -0.000000954 -0.000022865 0.000091269 8 1 -0.000002824 -0.000015607 -0.000018298 9 1 0.000004210 0.000004442 0.000000905 10 1 -0.000000029 0.000005280 0.000002271 11 1 -0.000004259 0.000004395 0.000000905 12 1 0.000002997 -0.000015575 -0.000018298 13 35 -0.000002425 0.000436663 -0.000176438 14 1 0.000001143 -0.000117538 0.000025873 15 1 0.000000163 -0.000117543 0.000025873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436663 RMS 0.000083111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000470503 RMS 0.000062750 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.12D-05 DEPred=-9.05D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 8.4853D-01 4.3589D-02 Trust test= 1.23D+00 RLast= 1.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00880 0.01633 0.02141 0.02162 0.02180 Eigenvalues --- 0.02186 0.02189 0.02197 0.02200 0.02267 Eigenvalues --- 0.04709 0.07246 0.12334 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.18409 Eigenvalues --- 0.22000 0.22017 0.22351 0.23505 0.24993 Eigenvalues --- 0.33063 0.35351 0.35474 0.35496 0.35506 Eigenvalues --- 0.35601 0.35605 0.35608 0.42296 0.42430 Eigenvalues --- 0.46261 0.46442 0.46893 0.47196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.95028101D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20018 -0.19982 -0.00036 Iteration 1 RMS(Cart)= 0.00058153 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 1.39D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80752 0.00000 -0.00033 -0.00007 -0.00040 2.80712 R2 3.83617 0.00047 0.00229 0.00149 0.00378 3.83995 R3 2.04883 0.00004 -0.00005 0.00014 0.00009 2.04892 R4 2.04883 0.00004 -0.00005 0.00014 0.00009 2.04892 R5 2.64216 0.00002 0.00013 -0.00001 0.00012 2.64228 R6 2.64216 0.00002 0.00013 -0.00001 0.00012 2.64228 R7 2.62692 -0.00004 -0.00004 -0.00010 -0.00014 2.62677 R8 2.04886 0.00001 -0.00000 0.00004 0.00004 2.04890 R9 2.63209 0.00001 0.00001 0.00003 0.00003 2.63213 R10 2.04722 -0.00000 0.00000 -0.00002 -0.00001 2.04721 R11 2.63209 0.00001 0.00001 0.00003 0.00003 2.63213 R12 2.04726 0.00000 -0.00001 0.00001 0.00000 2.04726 R13 2.62692 -0.00004 -0.00004 -0.00010 -0.00014 2.62677 R14 2.04722 -0.00000 0.00000 -0.00002 -0.00001 2.04721 R15 2.04886 0.00001 -0.00000 0.00004 0.00004 2.04890 A1 1.95384 0.00005 -0.00009 0.00024 0.00015 1.95399 A2 1.97994 -0.00007 0.00038 -0.00032 0.00005 1.97999 A3 1.97994 -0.00007 0.00038 -0.00032 0.00005 1.97999 A4 1.79858 0.00006 -0.00049 0.00048 -0.00001 1.79857 A5 1.79858 0.00006 -0.00049 0.00048 -0.00001 1.79857 A6 1.93631 -0.00002 0.00015 -0.00040 -0.00025 1.93606 A7 2.10284 0.00001 0.00007 -0.00001 0.00006 2.10290 A8 2.10284 0.00001 0.00007 -0.00001 0.00006 2.10290 A9 2.07728 -0.00002 -0.00014 0.00002 -0.00011 2.07717 A10 2.10328 0.00001 0.00007 -0.00001 0.00006 2.10334 A11 2.08748 -0.00002 -0.00009 -0.00006 -0.00015 2.08732 A12 2.09243 0.00001 0.00002 0.00007 0.00009 2.09253 A13 2.09544 0.00000 -0.00001 0.00000 -0.00001 2.09542 A14 2.09155 0.00000 0.00004 -0.00001 0.00003 2.09157 A15 2.09620 -0.00000 -0.00002 0.00001 -0.00002 2.09618 A16 2.09165 -0.00000 0.00002 -0.00001 0.00001 2.09167 A17 2.09576 0.00000 -0.00001 0.00001 -0.00001 2.09575 A18 2.09576 0.00000 -0.00001 0.00001 -0.00001 2.09575 A19 2.09544 0.00000 -0.00001 0.00000 -0.00001 2.09542 A20 2.09620 -0.00000 -0.00002 0.00001 -0.00002 2.09618 A21 2.09155 0.00000 0.00004 -0.00001 0.00003 2.09157 A22 2.10328 0.00001 0.00007 -0.00001 0.00006 2.10334 A23 2.08748 -0.00002 -0.00009 -0.00006 -0.00015 2.08732 A24 2.09243 0.00001 0.00002 0.00007 0.00009 2.09253 D1 -1.58235 0.00000 0.00019 -0.00014 0.00005 -1.58230 D2 1.58235 -0.00000 -0.00019 0.00014 -0.00005 1.58230 D3 0.44414 0.00007 -0.00025 0.00042 0.00018 0.44432 D4 -2.67435 0.00007 -0.00063 0.00070 0.00007 -2.67427 D5 2.67435 -0.00007 0.00063 -0.00070 -0.00007 2.67427 D6 -0.44414 -0.00007 0.00025 -0.00042 -0.00018 -0.44432 D7 -3.12237 -0.00002 -0.00013 -0.00062 -0.00075 -3.12312 D8 0.01712 -0.00001 -0.00048 -0.00007 -0.00055 0.01657 D9 -0.00355 -0.00001 0.00025 -0.00089 -0.00065 -0.00419 D10 3.13594 -0.00001 -0.00010 -0.00034 -0.00044 3.13550 D11 3.12237 0.00002 0.00013 0.00062 0.00075 3.12312 D12 -0.01712 0.00001 0.00048 0.00007 0.00055 -0.01657 D13 0.00355 0.00001 -0.00025 0.00089 0.00065 0.00419 D14 -3.13594 0.00001 0.00010 0.00034 0.00044 -3.13550 D15 0.00015 0.00001 -0.00030 0.00080 0.00050 0.00064 D16 3.13763 0.00001 -0.00019 0.00054 0.00035 3.13798 D17 -3.13934 0.00001 0.00005 0.00025 0.00030 -3.13904 D18 -0.00186 0.00000 0.00016 -0.00001 0.00015 -0.00171 D19 0.00330 -0.00001 0.00035 -0.00069 -0.00034 0.00296 D20 3.13980 0.00000 0.00011 0.00002 0.00013 3.13994 D21 -3.13417 -0.00000 0.00024 -0.00043 -0.00019 -3.13436 D22 0.00233 0.00000 -0.00000 0.00028 0.00028 0.00261 D23 -0.00330 0.00001 -0.00035 0.00069 0.00034 -0.00296 D24 3.13417 0.00000 -0.00024 0.00043 0.00019 3.13436 D25 -3.13980 -0.00000 -0.00011 -0.00002 -0.00013 -3.13994 D26 -0.00233 -0.00000 0.00000 -0.00028 -0.00028 -0.00261 D27 -0.00015 -0.00001 0.00030 -0.00080 -0.00050 -0.00064 D28 3.13934 -0.00001 -0.00005 -0.00025 -0.00030 3.13904 D29 -3.13763 -0.00001 0.00019 -0.00054 -0.00035 -3.13798 D30 0.00186 -0.00000 -0.00016 0.00001 -0.00015 0.00171 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000063 0.000300 YES Maximum Displacement 0.003580 0.001800 NO RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-9.751537D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000171 -0.030789 0.010866 2 6 0 0.000063 -0.011261 1.496201 3 6 0 1.204910 -0.009100 2.205706 4 6 0 1.205393 -0.012949 3.595730 5 6 0 0.000110 -0.019786 4.293805 6 6 0 -1.205175 -0.026334 3.595730 7 6 0 -1.204734 -0.022479 2.205706 8 1 0 -2.144504 -0.029991 1.665026 9 1 0 -2.145006 -0.038441 4.134417 10 1 0 0.000135 -0.024339 5.377161 11 1 0 2.145301 -0.014619 4.134417 12 1 0 2.144705 -0.006174 1.665026 13 35 0 -0.010237 1.843671 -0.773584 14 1 0 0.895785 -0.469335 -0.414726 15 1 0 -0.890518 -0.479254 -0.414726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485463 0.000000 3 C 2.503835 1.398234 0.000000 4 C 3.782080 2.420919 1.390029 0.000000 5 C 4.282954 2.797618 2.410771 1.392862 0.000000 6 C 3.782080 2.420919 2.782260 2.410605 1.392862 7 C 2.503835 1.398234 2.409681 2.782260 2.410771 8 H 2.708483 2.151283 3.392837 3.866487 3.392633 9 H 4.648174 3.400330 3.865582 3.393524 2.151110 10 H 5.366299 3.880983 3.392616 2.150878 1.083366 11 H 4.648174 3.400330 2.145762 1.083335 2.151110 12 H 2.708483 2.151283 1.084232 2.147084 3.392633 13 Br 2.032011 2.931348 3.712884 4.900581 5.399168 14 H 1.084240 2.159581 2.678440 4.048197 4.814000 15 H 1.084240 2.159581 3.387997 4.549070 4.814000 6 7 8 9 10 6 C 0.000000 7 C 1.390029 0.000000 8 H 2.147084 1.084232 0.000000 9 H 1.083335 2.145762 2.469406 0.000000 10 H 2.150878 3.392616 4.287127 2.479162 0.000000 11 H 3.393524 3.865582 4.949804 4.290373 2.479162 12 H 3.866487 3.392837 4.289276 4.949804 4.287127 13 Br 4.900581 3.712884 3.743330 5.673453 6.428160 14 H 4.549070 3.387997 3.709684 5.488787 5.877599 15 H 4.048197 2.678440 2.469754 4.739489 5.877599 11 12 13 14 15 11 H 0.000000 12 H 2.469406 0.000000 13 Br 5.673453 3.743330 0.000000 14 H 4.739489 2.469754 2.509911 0.000000 15 H 5.488787 3.709684 2.509911 1.786331 0.000000 Stoichiometry C7H7Br Framework group CS[SG(C3HBr),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779925 -1.099996 -0.000000 2 6 0 -0.756281 0.385279 -0.000000 3 6 0 -0.758844 1.094794 1.204841 4 6 0 -0.758844 2.484823 1.205303 5 6 0 -0.757053 3.182896 -0.000000 6 6 0 -0.758844 2.484823 -1.205303 7 6 0 -0.758844 1.094794 -1.204841 8 1 0 -0.762635 0.554122 -2.144638 9 1 0 -0.764240 3.023528 -2.145187 10 1 0 -0.758605 4.266261 -0.000000 11 1 0 -0.764240 3.023528 2.145187 12 1 0 -0.762635 0.554122 2.144638 13 35 0 1.092383 -1.889638 0.000000 14 1 0 -1.224615 -1.524358 0.893166 15 1 0 -1.224615 -1.524358 -0.893166 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8957022 0.6460379 0.6072316 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 117 symmetry adapted cartesian basis functions of A" symmetry. There are 171 symmetry adapted basis functions of A' symmetry. There are 113 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 512.5663760119 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.779925 -1.099996 -0.000000 2 C 2 1.9255 1.100 -0.756281 0.385279 -0.000000 3 C 3 1.9255 1.100 -0.758844 1.094794 1.204841 4 C 4 1.9255 1.100 -0.758844 2.484823 1.205303 5 C 5 1.9255 1.100 -0.757053 3.182896 -0.000000 6 C 6 1.9255 1.100 -0.758844 2.484823 -1.205303 7 C 7 1.9255 1.100 -0.758844 1.094794 -1.204841 8 H 8 1.4430 1.100 -0.762635 0.554122 -2.144638 9 H 9 1.4430 1.100 -0.764240 3.023528 -2.145187 10 H 10 1.4430 1.100 -0.758605 4.266261 -0.000000 11 H 11 1.4430 1.100 -0.764240 3.023528 2.145187 12 H 12 1.4430 1.100 -0.762635 0.554122 2.144638 13 Br 13 2.0945 1.100 1.092383 -1.889638 0.000000 14 H 14 1.4430 1.100 -1.224615 -1.524358 0.893166 15 H 15 1.4430 1.100 -1.224615 -1.524358 -0.893166 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 2.93D-06 NBF= 171 113 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 171 113 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225163/Gau-2194085.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000336 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6134700. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 936. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 785 393. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 714 265. Error on total polarization charges = 0.01853 SCF Done: E(RB3LYP) = -2845.19132610 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0014 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000112 0.000020152 -0.000020389 2 6 0.000000137 -0.000024603 0.000011106 3 6 0.000000217 0.000014403 -0.000001934 4 6 -0.000001427 -0.000013519 0.000000156 5 6 -0.000000095 0.000017081 0.000004672 6 6 0.000001577 -0.000013502 0.000000156 7 6 -0.000000377 0.000014399 -0.000001934 8 1 0.000002085 0.000001245 -0.000002334 9 1 0.000000727 -0.000003045 0.000002409 10 1 0.000000005 -0.000000941 -0.000000276 11 1 -0.000000693 -0.000003053 0.000002409 12 1 -0.000002098 0.000001221 -0.000002334 13 35 -0.000000117 0.000021099 -0.000004803 14 1 -0.000000460 -0.000015471 0.000006548 15 1 0.000000632 -0.000015465 0.000006548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024603 RMS 0.000009122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020901 RMS 0.000005087 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.01D-06 DEPred=-9.75D-07 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-03 DXNew= 8.4853D-01 1.3139D-02 Trust test= 1.04D+00 RLast= 4.38D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00880 0.01634 0.02132 0.02162 0.02180 Eigenvalues --- 0.02186 0.02191 0.02197 0.02201 0.02318 Eigenvalues --- 0.04804 0.07245 0.11945 0.15975 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.17635 Eigenvalues --- 0.22000 0.22011 0.22355 0.23505 0.24993 Eigenvalues --- 0.32742 0.35351 0.35477 0.35496 0.35508 Eigenvalues --- 0.35601 0.35605 0.35608 0.42296 0.42430 Eigenvalues --- 0.46261 0.46384 0.46893 0.47180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.16405657D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91450 0.13960 -0.06376 0.00966 Iteration 1 RMS(Cart)= 0.00006988 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000124 ClnCor: largest displacement from symmetrization is 1.79D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80712 0.00001 0.00009 -0.00005 0.00004 2.80716 R2 3.83995 0.00002 -0.00003 0.00009 0.00005 3.84000 R3 2.04892 0.00000 0.00001 0.00001 0.00002 2.04893 R4 2.04892 0.00000 0.00001 0.00001 0.00002 2.04893 R5 2.64228 -0.00000 0.00002 -0.00002 -0.00001 2.64227 R6 2.64228 -0.00000 0.00002 -0.00002 -0.00001 2.64227 R7 2.62677 0.00000 0.00001 0.00000 0.00001 2.62678 R8 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R9 2.63213 -0.00000 -0.00000 0.00000 0.00000 2.63213 R10 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 R11 2.63213 -0.00000 -0.00000 0.00000 0.00000 2.63213 R12 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 R13 2.62677 0.00000 0.00001 0.00000 0.00001 2.62678 R14 2.04721 0.00000 0.00000 -0.00000 0.00000 2.04721 R15 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 A1 1.95399 0.00000 0.00005 -0.00001 0.00004 1.95403 A2 1.97999 -0.00001 -0.00006 -0.00004 -0.00009 1.97990 A3 1.97999 -0.00001 -0.00006 -0.00004 -0.00009 1.97990 A4 1.79857 0.00001 0.00010 0.00004 0.00014 1.79871 A5 1.79857 0.00001 0.00010 0.00004 0.00014 1.79871 A6 1.93606 0.00000 -0.00010 0.00001 -0.00008 1.93598 A7 2.10290 0.00000 0.00002 -0.00002 0.00000 2.10290 A8 2.10290 0.00000 0.00002 -0.00002 0.00000 2.10290 A9 2.07717 -0.00000 -0.00003 0.00003 -0.00000 2.07717 A10 2.10334 0.00000 0.00002 -0.00002 0.00000 2.10334 A11 2.08732 -0.00000 -0.00001 -0.00001 -0.00002 2.08730 A12 2.09253 0.00000 -0.00001 0.00003 0.00002 2.09254 A13 2.09542 0.00000 -0.00000 0.00001 0.00000 2.09543 A14 2.09157 0.00000 0.00001 0.00001 0.00001 2.09158 A15 2.09618 -0.00000 -0.00000 -0.00001 -0.00002 2.09616 A16 2.09167 -0.00000 -0.00000 -0.00001 -0.00001 2.09166 A17 2.09575 0.00000 -0.00000 0.00000 0.00000 2.09576 A18 2.09575 0.00000 -0.00000 0.00000 0.00000 2.09576 A19 2.09542 0.00000 -0.00000 0.00001 0.00000 2.09543 A20 2.09618 -0.00000 -0.00000 -0.00001 -0.00002 2.09616 A21 2.09157 0.00000 0.00001 0.00001 0.00001 2.09158 A22 2.10334 0.00000 0.00002 -0.00002 0.00000 2.10334 A23 2.08732 -0.00000 -0.00001 -0.00001 -0.00002 2.08730 A24 2.09253 0.00000 -0.00001 0.00003 0.00002 2.09254 D1 -1.58230 0.00000 0.00007 -0.00003 0.00004 -1.58225 D2 1.58230 -0.00000 -0.00007 0.00003 -0.00004 1.58225 D3 0.44432 0.00001 0.00018 -0.00000 0.00018 0.44451 D4 -2.67427 0.00001 0.00005 0.00005 0.00010 -2.67417 D5 2.67427 -0.00001 -0.00005 -0.00005 -0.00010 2.67417 D6 -0.44432 -0.00001 -0.00018 0.00000 -0.00018 -0.44451 D7 -3.12312 0.00000 0.00003 0.00005 0.00008 -3.12304 D8 0.01657 -0.00000 -0.00013 0.00010 -0.00003 0.01654 D9 -0.00419 0.00000 0.00017 -0.00000 0.00016 -0.00403 D10 3.13550 0.00000 0.00000 0.00004 0.00005 3.13555 D11 3.12312 -0.00000 -0.00003 -0.00005 -0.00008 3.12304 D12 -0.01657 0.00000 0.00013 -0.00010 0.00003 -0.01654 D13 0.00419 -0.00000 -0.00017 0.00000 -0.00016 0.00403 D14 -3.13550 -0.00000 -0.00000 -0.00004 -0.00005 -3.13555 D15 0.00064 -0.00000 -0.00016 -0.00002 -0.00018 0.00047 D16 3.13798 -0.00000 -0.00010 -0.00000 -0.00011 3.13787 D17 -3.13904 -0.00000 0.00000 -0.00006 -0.00006 -3.13911 D18 -0.00171 0.00000 0.00006 -0.00005 0.00001 -0.00170 D19 0.00296 0.00000 0.00015 0.00003 0.00019 0.00315 D20 3.13994 0.00000 0.00004 -0.00000 0.00003 3.13997 D21 -3.13436 0.00000 0.00010 0.00002 0.00012 -3.13424 D22 0.00261 -0.00000 -0.00002 -0.00002 -0.00003 0.00258 D23 -0.00296 -0.00000 -0.00015 -0.00003 -0.00019 -0.00315 D24 3.13436 -0.00000 -0.00010 -0.00002 -0.00012 3.13424 D25 -3.13994 -0.00000 -0.00004 0.00000 -0.00003 -3.13997 D26 -0.00261 0.00000 0.00002 0.00002 0.00003 -0.00258 D27 -0.00064 0.00000 0.00016 0.00002 0.00018 -0.00047 D28 3.13904 0.00000 -0.00000 0.00006 0.00006 3.13911 D29 -3.13798 0.00000 0.00010 0.00000 0.00011 -3.13787 D30 0.00171 -0.00000 -0.00006 0.00005 -0.00001 0.00170 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-1.031524D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4855 -DE/DX = 0.0 ! ! R2 R(1,13) 2.032 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0842 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0842 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3982 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3982 -DE/DX = 0.0 ! ! R7 R(3,4) 1.39 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0842 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3929 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0833 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0834 -DE/DX = 0.0 ! ! R13 R(6,7) 1.39 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0833 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.9554 -DE/DX = 0.0 ! ! A2 A(2,1,14) 113.445 -DE/DX = 0.0 ! ! A3 A(2,1,15) 113.445 -DE/DX = 0.0 ! ! A4 A(13,1,14) 103.0506 -DE/DX = 0.0 ! ! A5 A(13,1,15) 103.0506 -DE/DX = 0.0 ! ! A6 A(14,1,15) 110.9282 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.487 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.487 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.0131 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5123 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.5948 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.8929 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.059 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8383 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1023 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8437 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0779 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0779 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.059 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1023 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8383 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.5123 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5948 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.8929 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -90.6589 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 90.6589 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 25.4578 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) -153.2245 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 153.2245 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -25.4578 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.9417 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.9494 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.2402 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 179.6509 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.9417 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.9494 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.2402 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.6509 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0368 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.7929 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -179.854 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.0979 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.1698 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.9052 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -179.5857 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.1498 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.1698 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.5857 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.9052 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.1498 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) -0.0368 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 179.854 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.7929 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.0979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000171 -0.030789 0.010866 2 6 0 0.000063 -0.011261 1.496201 3 6 0 1.204910 -0.009100 2.205706 4 6 0 1.205393 -0.012949 3.595730 5 6 0 0.000110 -0.019786 4.293805 6 6 0 -1.205175 -0.026334 3.595730 7 6 0 -1.204734 -0.022479 2.205706 8 1 0 -2.144504 -0.029991 1.665026 9 1 0 -2.145006 -0.038441 4.134417 10 1 0 0.000135 -0.024339 5.377161 11 1 0 2.145301 -0.014619 4.134417 12 1 0 2.144705 -0.006174 1.665026 13 35 0 -0.010237 1.843671 -0.773584 14 1 0 0.895785 -0.469335 -0.414726 15 1 0 -0.890518 -0.479254 -0.414726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485463 0.000000 3 C 2.503835 1.398234 0.000000 4 C 3.782080 2.420919 1.390029 0.000000 5 C 4.282954 2.797618 2.410771 1.392862 0.000000 6 C 3.782080 2.420919 2.782260 2.410605 1.392862 7 C 2.503835 1.398234 2.409681 2.782260 2.410771 8 H 2.708483 2.151283 3.392837 3.866487 3.392633 9 H 4.648174 3.400330 3.865582 3.393524 2.151110 10 H 5.366299 3.880983 3.392616 2.150878 1.083366 11 H 4.648174 3.400330 2.145762 1.083335 2.151110 12 H 2.708483 2.151283 1.084232 2.147084 3.392633 13 Br 2.032011 2.931348 3.712884 4.900581 5.399168 14 H 1.084240 2.159581 2.678440 4.048197 4.814000 15 H 1.084240 2.159581 3.387997 4.549070 4.814000 6 7 8 9 10 6 C 0.000000 7 C 1.390029 0.000000 8 H 2.147084 1.084232 0.000000 9 H 1.083335 2.145762 2.469406 0.000000 10 H 2.150878 3.392616 4.287127 2.479162 0.000000 11 H 3.393524 3.865582 4.949804 4.290373 2.479162 12 H 3.866487 3.392837 4.289276 4.949804 4.287127 13 Br 4.900581 3.712884 3.743330 5.673453 6.428160 14 H 4.549070 3.387997 3.709684 5.488787 5.877599 15 H 4.048197 2.678440 2.469754 4.739489 5.877599 11 12 13 14 15 11 H 0.000000 12 H 2.469406 0.000000 13 Br 5.673453 3.743330 0.000000 14 H 4.739489 2.469754 2.509911 0.000000 15 H 5.488787 3.709684 2.509911 1.786331 0.000000 Stoichiometry C7H7Br Framework group CS[SG(C3HBr),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779925 -1.099996 -0.000000 2 6 0 -0.756281 0.385279 -0.000000 3 6 0 -0.758844 1.094794 1.204841 4 6 0 -0.758844 2.484823 1.205303 5 6 0 -0.757053 3.182896 0.000000 6 6 0 -0.758844 2.484823 -1.205303 7 6 0 -0.758844 1.094794 -1.204841 8 1 0 -0.762635 0.554122 -2.144638 9 1 0 -0.764240 3.023528 -2.145187 10 1 0 -0.758605 4.266261 0.000000 11 1 0 -0.764240 3.023528 2.145187 12 1 0 -0.762635 0.554122 2.144638 13 35 0 1.092383 -1.889638 -0.000000 14 1 0 -1.224615 -1.524358 0.893166 15 1 0 -1.224615 -1.524358 -0.893166 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8957022 0.6460379 0.6072316 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (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 -- -482.80944 -62.46385 -56.28349 -56.27981 -56.27979 Alpha occ. eigenvalues -- -10.23488 -10.19761 -10.18542 -10.18539 -10.18426 Alpha occ. eigenvalues -- -10.18336 -10.18319 -8.68234 -6.51286 -6.50108 Alpha occ. eigenvalues -- -6.50099 -2.62315 -2.61984 -2.61977 -2.61043 Alpha occ. eigenvalues -- -2.61043 -0.87729 -0.81536 -0.76066 -0.75950 Alpha occ. eigenvalues -- -0.68057 -0.62103 -0.59692 -0.52683 -0.48632 Alpha occ. eigenvalues -- -0.47166 -0.43551 -0.43466 -0.42230 -0.41089 Alpha occ. eigenvalues -- -0.36821 -0.36236 -0.35554 -0.29103 -0.28795 Alpha occ. eigenvalues -- -0.26869 -0.26149 Alpha virt. eigenvalues -- -0.05917 -0.02586 -0.00555 0.00317 0.01630 Alpha virt. eigenvalues -- 0.02409 0.04064 0.04254 0.04645 0.05036 Alpha virt. eigenvalues -- 0.06253 0.06704 0.06860 0.07354 0.07942 Alpha virt. eigenvalues -- 0.08807 0.09841 0.10591 0.12401 0.12757 Alpha virt. eigenvalues -- 0.13009 0.13706 0.13940 0.15238 0.15243 Alpha virt. eigenvalues -- 0.15752 0.16898 0.17065 0.18206 0.18438 Alpha virt. eigenvalues -- 0.19223 0.20162 0.20281 0.21300 0.21422 Alpha virt. eigenvalues -- 0.21924 0.23039 0.23496 0.24413 0.24486 Alpha virt. eigenvalues -- 0.26448 0.26721 0.27490 0.28821 0.31446 Alpha virt. eigenvalues -- 0.31793 0.31863 0.32381 0.35309 0.36536 Alpha virt. eigenvalues -- 0.37597 0.37889 0.38901 0.41882 0.42656 Alpha virt. eigenvalues -- 0.43707 0.46525 0.48910 0.49561 0.50902 Alpha virt. eigenvalues -- 0.51522 0.51601 0.52219 0.53301 0.54037 Alpha virt. eigenvalues -- 0.54324 0.55076 0.56264 0.59860 0.60918 Alpha virt. eigenvalues -- 0.61121 0.62939 0.63459 0.63835 0.64071 Alpha virt. eigenvalues -- 0.64714 0.66114 0.68040 0.69353 0.69928 Alpha virt. eigenvalues -- 0.71000 0.72189 0.72429 0.75976 0.77093 Alpha virt. eigenvalues -- 0.77199 0.78366 0.80124 0.80303 0.81158 Alpha virt. eigenvalues -- 0.81423 0.82661 0.83763 0.84747 0.86864 Alpha virt. eigenvalues -- 0.89415 0.95113 0.96427 0.97551 1.02213 Alpha virt. eigenvalues -- 1.03753 1.07903 1.09110 1.14436 1.16094 Alpha virt. eigenvalues -- 1.17984 1.20360 1.21585 1.24835 1.26919 Alpha virt. eigenvalues -- 1.29058 1.29124 1.31153 1.31903 1.33871 Alpha virt. eigenvalues -- 1.34421 1.35753 1.37758 1.38532 1.48809 Alpha virt. eigenvalues -- 1.50112 1.54148 1.55543 1.57082 1.58024 Alpha virt. eigenvalues -- 1.60270 1.66037 1.66972 1.69980 1.74495 Alpha virt. eigenvalues -- 1.77561 1.81899 1.86487 1.87197 1.89838 Alpha virt. eigenvalues -- 1.90415 1.91745 1.93809 1.98862 1.99943 Alpha virt. eigenvalues -- 2.00095 2.04859 2.09586 2.15741 2.17315 Alpha virt. eigenvalues -- 2.19355 2.21503 2.26456 2.29780 2.32835 Alpha virt. eigenvalues -- 2.33719 2.34057 2.45438 2.58710 2.64210 Alpha virt. eigenvalues -- 2.64923 2.66676 2.72917 2.73926 2.75076 Alpha virt. eigenvalues -- 2.76765 2.80670 2.81713 2.83397 2.83449 Alpha virt. eigenvalues -- 2.85358 2.85828 2.87486 2.95226 3.01749 Alpha virt. eigenvalues -- 3.01935 3.06444 3.08245 3.10670 3.14461 Alpha virt. eigenvalues -- 3.16053 3.16098 3.23282 3.25134 3.28055 Alpha virt. eigenvalues -- 3.29044 3.29659 3.29975 3.34474 3.38263 Alpha virt. eigenvalues -- 3.40148 3.41277 3.43523 3.46117 3.48929 Alpha virt. eigenvalues -- 3.50322 3.51572 3.54403 3.57612 3.58448 Alpha virt. eigenvalues -- 3.59332 3.61500 3.63025 3.63774 3.69255 Alpha virt. eigenvalues -- 3.74211 3.74230 3.76115 3.81490 3.82939 Alpha virt. eigenvalues -- 3.86465 3.88604 3.91642 3.92493 3.93914 Alpha virt. eigenvalues -- 3.96380 4.07376 4.07678 4.19031 4.26412 Alpha virt. eigenvalues -- 4.52885 4.57046 4.65366 4.81475 4.87797 Alpha virt. eigenvalues -- 5.28596 6.22634 6.23242 6.27889 6.28868 Alpha virt. eigenvalues -- 6.36423 6.83427 7.59340 7.59429 7.73304 Alpha virt. eigenvalues -- 23.63378 23.89603 23.99435 24.03680 24.08031 Alpha virt. eigenvalues -- 24.08702 24.13728 48.06220 289.80178 289.80268 Alpha virt. eigenvalues -- 289.969981020.88763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.831496 -0.741538 0.372128 -0.264453 0.097218 -0.264453 2 C -0.741538 6.818647 -0.554359 0.550135 -0.600890 0.550135 3 C 0.372128 -0.554359 7.022115 -0.198642 0.349676 -0.693917 4 C -0.264453 0.550135 -0.198642 5.774059 0.112088 0.532255 5 C 0.097218 -0.600890 0.349676 0.112088 5.294242 0.112088 6 C -0.264453 0.550135 -0.693917 0.532255 0.112088 5.774059 7 C 0.372128 -0.554359 -0.347515 -0.693917 0.349676 -0.198642 8 H -0.004361 -0.074722 0.030869 -0.010617 0.027750 -0.061798 9 H 0.000896 0.025598 -0.008227 0.025003 -0.076892 0.452335 10 H 0.000797 -0.006174 0.031944 -0.086090 0.456795 -0.086090 11 H 0.000896 0.025598 -0.075968 0.452335 -0.076892 0.025003 12 H -0.004361 -0.074722 0.435486 -0.061798 0.027750 -0.010617 13 Br 0.203890 -0.191120 0.063330 0.006199 0.007129 0.006199 14 H 0.447513 -0.096836 0.030182 0.006410 0.001629 -0.004748 15 H 0.447513 -0.096836 -0.004365 -0.004748 0.001629 0.006410 7 8 9 10 11 12 1 C 0.372128 -0.004361 0.000896 0.000797 0.000896 -0.004361 2 C -0.554359 -0.074722 0.025598 -0.006174 0.025598 -0.074722 3 C -0.347515 0.030869 -0.008227 0.031944 -0.075968 0.435486 4 C -0.693917 -0.010617 0.025003 -0.086090 0.452335 -0.061798 5 C 0.349676 0.027750 -0.076892 0.456795 -0.076892 0.027750 6 C -0.198642 -0.061798 0.452335 -0.086090 0.025003 -0.010617 7 C 7.022115 0.435486 -0.075968 0.031944 -0.008227 0.030869 8 H 0.435486 0.550112 -0.005581 -0.000354 0.000085 -0.000353 9 H -0.075968 -0.005581 0.558646 -0.005050 -0.000345 0.000085 10 H 0.031944 -0.000354 -0.005050 0.558544 -0.005050 -0.000354 11 H -0.008227 0.000085 -0.000345 -0.005050 0.558646 -0.005581 12 H 0.030869 -0.000353 0.000085 -0.000354 -0.005581 0.550112 13 Br 0.063330 -0.000255 0.000108 -0.000122 0.000108 -0.000255 14 H -0.004365 0.000073 0.000017 -0.000003 -0.000037 0.002990 15 H 0.030182 0.002990 -0.000037 -0.000003 0.000017 0.000073 13 14 15 1 C 0.203890 0.447513 0.447513 2 C -0.191120 -0.096836 -0.096836 3 C 0.063330 0.030182 -0.004365 4 C 0.006199 0.006410 -0.004748 5 C 0.007129 0.001629 0.001629 6 C 0.006199 -0.004748 0.006410 7 C 0.063330 -0.004365 0.030182 8 H -0.000255 0.000073 0.002990 9 H 0.000108 0.000017 -0.000037 10 H -0.000122 -0.000003 -0.000003 11 H 0.000108 -0.000037 0.000017 12 H -0.000255 0.002990 0.000073 13 Br 35.077031 -0.039562 -0.039562 14 H -0.039562 0.514281 -0.030430 15 H -0.039562 -0.030430 0.514281 Mulliken charges: 1 1 C -0.495307 2 C 1.021445 3 C -0.452736 4 C -0.138219 5 C -0.082996 6 C -0.138219 7 C -0.452736 8 H 0.110678 9 H 0.109411 10 H 0.109267 11 H 0.109411 12 H 0.110678 13 Br -0.156448 14 H 0.172886 15 H 0.172886 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.149536 2 C 1.021445 3 C -0.342058 4 C -0.028808 5 C 0.026271 6 C -0.028808 7 C -0.342058 13 Br -0.156448 Electronic spatial extent (au): = 1741.4941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6088 Y= 1.8430 Z= -0.0000 Tot= 3.1941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6561 YY= -57.4829 ZZ= -55.0091 XY= 3.0367 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9401 YY= 1.2331 ZZ= 3.7069 XY= 3.0367 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.3904 YYY= -23.1573 ZZZ= -0.0000 XYY= 1.2344 XXY= -30.5089 XXZ= 0.0000 XZZ= 4.9275 YZZ= -11.6121 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.7599 YYYY= -1368.3303 ZZZZ= -302.2638 XXXY= 255.2649 XXXZ= -0.0000 YYYX= 229.1958 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -316.2552 XXZZ= -119.8331 YYZZ= -275.6208 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 78.4399 N-N= 5.125663760119D+02 E-N=-7.807419060259D+03 KE= 2.841159530127D+03 Symmetry A' KE= 2.382179222178D+03 Symmetry A" KE= 4.589803079484D+02 B after Tr= 0.000591 -0.106420 0.076411 Rot= 0.999985 0.005494 0.000031 -0.000000 Ang= 0.63 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 Br,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.48546303 B2=1.3982343 B3=1.3900292 B4=1.39286173 B5=1.39286173 B6=1.3982343 B7=1.08423204 B8=1.08333451 B9=1.08336552 B10=1.08333451 B11=1.08423204 B12=2.0320115 B13=1.08424003 B14=1.08424003 A1=120.48701918 A2=120.51227568 A3=120.05900576 A4=119.84368499 A5=119.01309381 A6=119.59477198 A7=119.83827384 A8=120.07789257 A9=120.10226972 A10=119.89286293 A11=111.9554424 A12=113.44503991 A13=113.44503991 D1=-178.94168544 D2=0.03680372 D3=0.16975066 D4=-0.24018542 D5=-179.65092512 D6=-179.79285686 D7=179.90517352 D8=-179.58565345 D9=-179.85398264 D10=-90.65886883 D11=25.45777412 D12=153.22448823 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H7Br1\ESSELMAN\16-Feb -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Acetonitril e)\\C7H7Cl benzyl bromide (acetonitrile)\\0,1\C,0.0001709589,-0.030789 17,0.0108659615\C,0.0000625264,-0.0112609567,1.4962006185\C,1.20490962 49,-0.009099519,2.2057060476\C,1.2053929913,-0.0129487365,3.5957298385 \C,0.0001098599,-0.0197855596,4.2938054966\C,-1.2051748745,-0.02633365 98,3.5957298383\C,-1.2047342828,-0.022479312,2.2057060474\H,-2.1445043 205,-0.0299905346,1.665025946\H,-2.1450061364,-0.0384413719,4.13441736 7\H,0.0001351409,-0.0243385776,5.3771614446\H,2.1453007567,-0.01461900 64,4.1344173674\H,2.1447051268,-0.0061742628,1.6650259463\Br,-0.010237 1711,1.8436708695,-0.773584133\H,0.8957853717,-0.4693354034,-0.4147259 435\H,-0.8905182344,-0.4792540359,-0.4147259436\\Version=ES64L-G16RevC .01\State=1-A'\HF=-2845.1913261\RMSD=7.781e-09\RMSF=9.122e-06\Dipole=0 .0057101,-1.0283634,0.7222639\Quadrupole=2.7558279,-3.685118,0.9292901 ,0.0357651,-0.0124652,2.2449223\PG=CS [SG(C3H1Br1),X(C4H6)]\\@ The archive entry for this job was punched. At the touch of love, everyone becomes a poet. -- Plato Job cpu time: 0 days 0 hours 13 minutes 45.4 seconds. Elapsed time: 0 days 0 hours 13 minutes 49.6 seconds. File lengths (MBytes): RWF= 117 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 16 06:18:39 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/225163/Gau-2194085.chk" ------------------------------------ C7H7Cl benzyl bromide (acetonitrile) ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0001709589,-0.03078917,0.0108659615 C,0,0.0000625264,-0.0112609567,1.4962006185 C,0,1.2049096249,-0.009099519,2.2057060476 C,0,1.2053929913,-0.0129487365,3.5957298385 C,0,0.0001098599,-0.0197855596,4.2938054966 C,0,-1.2051748745,-0.0263336598,3.5957298383 C,0,-1.2047342828,-0.022479312,2.2057060474 H,0,-2.1445043205,-0.0299905346,1.665025946 H,0,-2.1450061364,-0.0384413719,4.134417367 H,0,0.0001351409,-0.0243385776,5.3771614446 H,0,2.1453007567,-0.0146190064,4.1344173674 H,0,2.1447051268,-0.0061742628,1.6650259463 Br,0,-0.0102371711,1.8436708695,-0.773584133 H,0,0.8957853717,-0.4693354034,-0.4147259435 H,0,-0.8905182344,-0.4792540359,-0.4147259436 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4855 calculate D2E/DX2 analytically ! ! R2 R(1,13) 2.032 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0842 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0842 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3982 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3982 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.39 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0842 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3929 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0834 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.39 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.9554 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 113.445 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 113.445 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 103.0506 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 103.0506 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 110.9282 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.487 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.487 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.0131 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5123 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.5948 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.8929 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.059 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.8383 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1023 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8437 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.0779 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.0779 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.059 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1023 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.8383 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.5123 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.5948 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.8929 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -90.6589 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 90.6589 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 25.4578 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) -153.2245 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 153.2245 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,7) -25.4578 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -178.9417 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) 0.9494 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.2402 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,12) 179.6509 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 178.9417 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -0.9494 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.2402 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -179.6509 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0368 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 179.7929 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) -179.854 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) -0.0979 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.1698 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 179.9052 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) -179.5857 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,10) 0.1498 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.1698 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 179.5857 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -179.9052 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) -0.1498 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) -0.0368 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) 179.854 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,2) -179.7929 calculate D2E/DX2 analytically ! ! D30 D(9,6,7,8) 0.0979 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000171 -0.030789 0.010866 2 6 0 0.000063 -0.011261 1.496201 3 6 0 1.204910 -0.009100 2.205706 4 6 0 1.205393 -0.012949 3.595730 5 6 0 0.000110 -0.019786 4.293805 6 6 0 -1.205175 -0.026334 3.595730 7 6 0 -1.204734 -0.022479 2.205706 8 1 0 -2.144504 -0.029991 1.665026 9 1 0 -2.145006 -0.038441 4.134417 10 1 0 0.000135 -0.024339 5.377161 11 1 0 2.145301 -0.014619 4.134417 12 1 0 2.144705 -0.006174 1.665026 13 35 0 -0.010237 1.843671 -0.773584 14 1 0 0.895785 -0.469335 -0.414726 15 1 0 -0.890518 -0.479254 -0.414726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485463 0.000000 3 C 2.503835 1.398234 0.000000 4 C 3.782080 2.420919 1.390029 0.000000 5 C 4.282954 2.797618 2.410771 1.392862 0.000000 6 C 3.782080 2.420919 2.782260 2.410605 1.392862 7 C 2.503835 1.398234 2.409681 2.782260 2.410771 8 H 2.708483 2.151283 3.392837 3.866487 3.392633 9 H 4.648174 3.400330 3.865582 3.393524 2.151110 10 H 5.366299 3.880983 3.392616 2.150878 1.083366 11 H 4.648174 3.400330 2.145762 1.083335 2.151110 12 H 2.708483 2.151283 1.084232 2.147084 3.392633 13 Br 2.032011 2.931348 3.712884 4.900581 5.399168 14 H 1.084240 2.159581 2.678440 4.048197 4.814000 15 H 1.084240 2.159581 3.387997 4.549070 4.814000 6 7 8 9 10 6 C 0.000000 7 C 1.390029 0.000000 8 H 2.147084 1.084232 0.000000 9 H 1.083335 2.145762 2.469406 0.000000 10 H 2.150878 3.392616 4.287127 2.479162 0.000000 11 H 3.393524 3.865582 4.949804 4.290373 2.479162 12 H 3.866487 3.392837 4.289276 4.949804 4.287127 13 Br 4.900581 3.712884 3.743330 5.673453 6.428160 14 H 4.549070 3.387997 3.709684 5.488787 5.877599 15 H 4.048197 2.678440 2.469754 4.739489 5.877599 11 12 13 14 15 11 H 0.000000 12 H 2.469406 0.000000 13 Br 5.673453 3.743330 0.000000 14 H 4.739489 2.469754 2.509911 0.000000 15 H 5.488787 3.709684 2.509911 1.786331 0.000000 Stoichiometry C7H7Br Framework group CS[SG(C3HBr),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779925 -1.099996 -0.000000 2 6 0 -0.756281 0.385279 -0.000000 3 6 0 -0.758844 1.094794 1.204841 4 6 0 -0.758844 2.484823 1.205303 5 6 0 -0.757053 3.182896 0.000000 6 6 0 -0.758844 2.484823 -1.205303 7 6 0 -0.758844 1.094794 -1.204841 8 1 0 -0.762635 0.554122 -2.144638 9 1 0 -0.764240 3.023528 -2.145187 10 1 0 -0.758605 4.266261 0.000000 11 1 0 -0.764240 3.023528 2.145187 12 1 0 -0.762635 0.554122 2.144638 13 35 0 1.092383 -1.889638 0.000000 14 1 0 -1.224615 -1.524358 0.893166 15 1 0 -1.224615 -1.524358 -0.893166 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8957022 0.6460379 0.6072316 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 117 symmetry adapted cartesian basis functions of A" symmetry. There are 171 symmetry adapted basis functions of A' symmetry. There are 113 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 512.5663760119 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.779925 -1.099996 -0.000000 2 C 2 1.9255 1.100 -0.756281 0.385279 0.000000 3 C 3 1.9255 1.100 -0.758844 1.094794 1.204841 4 C 4 1.9255 1.100 -0.758844 2.484823 1.205303 5 C 5 1.9255 1.100 -0.757053 3.182896 -0.000000 6 C 6 1.9255 1.100 -0.758844 2.484823 -1.205303 7 C 7 1.9255 1.100 -0.758844 1.094794 -1.204841 8 H 8 1.4430 1.100 -0.762635 0.554122 -2.144638 9 H 9 1.4430 1.100 -0.764240 3.023528 -2.145187 10 H 10 1.4430 1.100 -0.758605 4.266261 -0.000000 11 H 11 1.4430 1.100 -0.764240 3.023528 2.145187 12 H 12 1.4430 1.100 -0.762635 0.554122 2.144638 13 Br 13 2.0945 1.100 1.092383 -1.889638 0.000000 14 H 14 1.4430 1.100 -1.224615 -1.524358 0.893166 15 H 15 1.4430 1.100 -1.224615 -1.524358 -0.893166 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 2.93D-06 NBF= 171 113 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 171 113 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225163/Gau-2194085.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6134700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1281. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 907 120. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 724 232. Error on total polarization charges = 0.01853 SCF Done: E(RB3LYP) = -2845.19132610 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0014 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 284 NOA= 42 NOB= 42 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.17596845D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 3.08D-14 3.03D-09 XBig12= 1.57D+02 7.70D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.08D-14 3.03D-09 XBig12= 2.87D+01 1.30D+00. 33 vectors produced by pass 2 Test12= 3.08D-14 3.03D-09 XBig12= 6.31D-01 1.13D-01. 33 vectors produced by pass 3 Test12= 3.08D-14 3.03D-09 XBig12= 4.08D-03 8.71D-03. 33 vectors produced by pass 4 Test12= 3.08D-14 3.03D-09 XBig12= 1.42D-05 5.11D-04. 33 vectors produced by pass 5 Test12= 3.08D-14 3.03D-09 XBig12= 3.33D-08 2.74D-05. 16 vectors produced by pass 6 Test12= 3.08D-14 3.03D-09 XBig12= 6.67D-11 1.12D-06. 3 vectors produced by pass 7 Test12= 3.08D-14 3.03D-09 XBig12= 1.54D-13 5.02D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 217 with 33 vectors. Isotropic polarizability for W= 0.000000 145.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (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 -- -482.80944 -62.46385 -56.28349 -56.27981 -56.27979 Alpha occ. eigenvalues -- -10.23488 -10.19761 -10.18542 -10.18539 -10.18426 Alpha occ. eigenvalues -- -10.18336 -10.18319 -8.68234 -6.51286 -6.50108 Alpha occ. eigenvalues -- -6.50099 -2.62315 -2.61984 -2.61977 -2.61043 Alpha occ. eigenvalues -- -2.61043 -0.87729 -0.81536 -0.76066 -0.75950 Alpha occ. eigenvalues -- -0.68057 -0.62103 -0.59692 -0.52683 -0.48632 Alpha occ. eigenvalues -- -0.47166 -0.43551 -0.43466 -0.42230 -0.41089 Alpha occ. eigenvalues -- -0.36821 -0.36236 -0.35554 -0.29103 -0.28795 Alpha occ. eigenvalues -- -0.26869 -0.26149 Alpha virt. eigenvalues -- -0.05917 -0.02586 -0.00555 0.00317 0.01630 Alpha virt. eigenvalues -- 0.02409 0.04064 0.04254 0.04645 0.05036 Alpha virt. eigenvalues -- 0.06253 0.06704 0.06860 0.07354 0.07942 Alpha virt. eigenvalues -- 0.08807 0.09841 0.10591 0.12401 0.12757 Alpha virt. eigenvalues -- 0.13009 0.13706 0.13940 0.15238 0.15243 Alpha virt. eigenvalues -- 0.15752 0.16898 0.17065 0.18206 0.18438 Alpha virt. eigenvalues -- 0.19223 0.20162 0.20281 0.21300 0.21422 Alpha virt. eigenvalues -- 0.21924 0.23039 0.23496 0.24413 0.24486 Alpha virt. eigenvalues -- 0.26448 0.26721 0.27490 0.28821 0.31446 Alpha virt. eigenvalues -- 0.31793 0.31863 0.32381 0.35309 0.36536 Alpha virt. eigenvalues -- 0.37597 0.37889 0.38901 0.41882 0.42656 Alpha virt. eigenvalues -- 0.43707 0.46525 0.48910 0.49561 0.50902 Alpha virt. eigenvalues -- 0.51522 0.51601 0.52219 0.53301 0.54037 Alpha virt. eigenvalues -- 0.54324 0.55076 0.56264 0.59860 0.60918 Alpha virt. eigenvalues -- 0.61121 0.62939 0.63459 0.63835 0.64071 Alpha virt. eigenvalues -- 0.64714 0.66114 0.68040 0.69353 0.69928 Alpha virt. eigenvalues -- 0.71000 0.72189 0.72429 0.75976 0.77093 Alpha virt. eigenvalues -- 0.77199 0.78366 0.80124 0.80303 0.81158 Alpha virt. eigenvalues -- 0.81423 0.82661 0.83763 0.84747 0.86864 Alpha virt. eigenvalues -- 0.89415 0.95113 0.96427 0.97551 1.02213 Alpha virt. eigenvalues -- 1.03753 1.07903 1.09110 1.14436 1.16094 Alpha virt. eigenvalues -- 1.17984 1.20360 1.21585 1.24835 1.26919 Alpha virt. eigenvalues -- 1.29058 1.29124 1.31153 1.31903 1.33871 Alpha virt. eigenvalues -- 1.34421 1.35753 1.37758 1.38532 1.48809 Alpha virt. eigenvalues -- 1.50112 1.54148 1.55543 1.57082 1.58024 Alpha virt. eigenvalues -- 1.60270 1.66037 1.66972 1.69980 1.74495 Alpha virt. eigenvalues -- 1.77561 1.81899 1.86487 1.87197 1.89838 Alpha virt. eigenvalues -- 1.90415 1.91745 1.93809 1.98862 1.99943 Alpha virt. eigenvalues -- 2.00095 2.04859 2.09586 2.15741 2.17315 Alpha virt. eigenvalues -- 2.19355 2.21503 2.26456 2.29780 2.32835 Alpha virt. eigenvalues -- 2.33719 2.34057 2.45438 2.58710 2.64210 Alpha virt. eigenvalues -- 2.64923 2.66676 2.72917 2.73926 2.75076 Alpha virt. eigenvalues -- 2.76765 2.80670 2.81713 2.83397 2.83449 Alpha virt. eigenvalues -- 2.85358 2.85828 2.87486 2.95226 3.01749 Alpha virt. eigenvalues -- 3.01935 3.06444 3.08245 3.10670 3.14461 Alpha virt. eigenvalues -- 3.16053 3.16098 3.23282 3.25134 3.28055 Alpha virt. eigenvalues -- 3.29044 3.29659 3.29975 3.34474 3.38263 Alpha virt. eigenvalues -- 3.40148 3.41277 3.43523 3.46117 3.48929 Alpha virt. eigenvalues -- 3.50322 3.51572 3.54403 3.57612 3.58448 Alpha virt. eigenvalues -- 3.59332 3.61500 3.63025 3.63774 3.69255 Alpha virt. eigenvalues -- 3.74211 3.74230 3.76115 3.81490 3.82939 Alpha virt. eigenvalues -- 3.86465 3.88604 3.91642 3.92493 3.93914 Alpha virt. eigenvalues -- 3.96380 4.07376 4.07678 4.19031 4.26412 Alpha virt. eigenvalues -- 4.52885 4.57046 4.65366 4.81475 4.87797 Alpha virt. eigenvalues -- 5.28596 6.22634 6.23242 6.27889 6.28868 Alpha virt. eigenvalues -- 6.36423 6.83427 7.59340 7.59429 7.73304 Alpha virt. eigenvalues -- 23.63378 23.89603 23.99435 24.03680 24.08031 Alpha virt. eigenvalues -- 24.08702 24.13728 48.06220 289.80178 289.80268 Alpha virt. eigenvalues -- 289.969981020.88763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.831496 -0.741538 0.372128 -0.264453 0.097218 -0.264453 2 C -0.741538 6.818647 -0.554359 0.550135 -0.600890 0.550135 3 C 0.372128 -0.554359 7.022114 -0.198642 0.349676 -0.693917 4 C -0.264453 0.550135 -0.198642 5.774059 0.112088 0.532255 5 C 0.097218 -0.600890 0.349676 0.112088 5.294242 0.112088 6 C -0.264453 0.550135 -0.693917 0.532255 0.112088 5.774059 7 C 0.372128 -0.554359 -0.347515 -0.693917 0.349676 -0.198642 8 H -0.004361 -0.074722 0.030869 -0.010617 0.027750 -0.061798 9 H 0.000896 0.025598 -0.008227 0.025003 -0.076892 0.452335 10 H 0.000797 -0.006174 0.031944 -0.086090 0.456795 -0.086090 11 H 0.000896 0.025598 -0.075968 0.452335 -0.076892 0.025003 12 H -0.004361 -0.074722 0.435486 -0.061798 0.027750 -0.010617 13 Br 0.203890 -0.191120 0.063330 0.006199 0.007129 0.006199 14 H 0.447513 -0.096836 0.030182 0.006410 0.001629 -0.004748 15 H 0.447513 -0.096836 -0.004365 -0.004748 0.001629 0.006410 7 8 9 10 11 12 1 C 0.372128 -0.004361 0.000896 0.000797 0.000896 -0.004361 2 C -0.554359 -0.074722 0.025598 -0.006174 0.025598 -0.074722 3 C -0.347515 0.030869 -0.008227 0.031944 -0.075968 0.435486 4 C -0.693917 -0.010617 0.025003 -0.086090 0.452335 -0.061798 5 C 0.349676 0.027750 -0.076892 0.456795 -0.076892 0.027750 6 C -0.198642 -0.061798 0.452335 -0.086090 0.025003 -0.010617 7 C 7.022114 0.435486 -0.075968 0.031944 -0.008227 0.030869 8 H 0.435486 0.550112 -0.005581 -0.000354 0.000085 -0.000353 9 H -0.075968 -0.005581 0.558646 -0.005050 -0.000345 0.000085 10 H 0.031944 -0.000354 -0.005050 0.558544 -0.005050 -0.000354 11 H -0.008227 0.000085 -0.000345 -0.005050 0.558646 -0.005581 12 H 0.030869 -0.000353 0.000085 -0.000354 -0.005581 0.550112 13 Br 0.063330 -0.000255 0.000108 -0.000122 0.000108 -0.000255 14 H -0.004365 0.000073 0.000017 -0.000003 -0.000037 0.002990 15 H 0.030182 0.002990 -0.000037 -0.000003 0.000017 0.000073 13 14 15 1 C 0.203890 0.447513 0.447513 2 C -0.191120 -0.096836 -0.096836 3 C 0.063330 0.030182 -0.004365 4 C 0.006199 0.006410 -0.004748 5 C 0.007129 0.001629 0.001629 6 C 0.006199 -0.004748 0.006410 7 C 0.063330 -0.004365 0.030182 8 H -0.000255 0.000073 0.002990 9 H 0.000108 0.000017 -0.000037 10 H -0.000122 -0.000003 -0.000003 11 H 0.000108 -0.000037 0.000017 12 H -0.000255 0.002990 0.000073 13 Br 35.077031 -0.039562 -0.039562 14 H -0.039562 0.514281 -0.030430 15 H -0.039562 -0.030430 0.514281 Mulliken charges: 1 1 C -0.495307 2 C 1.021445 3 C -0.452736 4 C -0.138219 5 C -0.082996 6 C -0.138219 7 C -0.452736 8 H 0.110678 9 H 0.109411 10 H 0.109267 11 H 0.109411 12 H 0.110678 13 Br -0.156448 14 H 0.172886 15 H 0.172886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.149536 2 C 1.021445 3 C -0.342058 4 C -0.028808 5 C 0.026271 6 C -0.028808 7 C -0.342058 13 Br -0.156448 APT charges: 1 1 C 0.717951 2 C -0.119259 3 C -0.035915 4 C -0.061306 5 C -0.028746 6 C -0.061306 7 C -0.035915 8 H 0.048698 9 H 0.043877 10 H 0.044796 11 H 0.043877 12 H 0.048698 13 Br -0.547288 14 H -0.029081 15 H -0.029081 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.659789 2 C -0.119259 3 C 0.012783 4 C -0.017429 5 C 0.016051 6 C -0.017429 7 C 0.012783 13 Br -0.547288 Electronic spatial extent (au): = 1741.4941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6088 Y= 1.8430 Z= -0.0000 Tot= 3.1941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6561 YY= -57.4829 ZZ= -55.0090 XY= 3.0367 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9401 YY= 1.2331 ZZ= 3.7070 XY= 3.0367 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.3904 YYY= -23.1572 ZZZ= -0.0000 XYY= 1.2344 XXY= -30.5089 XXZ= 0.0000 XZZ= 4.9275 YZZ= -11.6121 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.7599 YYYY= -1368.3301 ZZZZ= -302.2637 XXXY= 255.2649 XXXZ= -0.0000 YYYX= 229.1958 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -316.2552 XXZZ= -119.8331 YYZZ= -275.6207 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 78.4399 N-N= 5.125663760119D+02 E-N=-7.807419070763D+03 KE= 2.841159533859D+03 Symmetry A' KE= 2.382179224668D+03 Symmetry A" KE= 4.589803091911D+02 Exact polarizability: 110.519 -23.024 184.643 0.000 0.000 141.665 Approx polarizability: 129.489 -20.783 203.382 0.000 -0.000 170.551 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -15.3162 -4.6855 -0.0145 -0.0132 0.0093 5.3806 Low frequencies --- 53.2041 89.2367 227.2728 Diagonal vibrational polarizability: 17.5138792 20.7941242 12.4524145 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 53.1189 89.2361 227.2724 Red. masses -- 3.9470 7.0272 5.7820 Frc consts -- 0.0066 0.0330 0.1760 IR Inten -- 1.1877 2.2524 7.6451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.23 -0.13 -0.13 -0.00 0.03 -0.04 0.00 2 6 -0.00 -0.00 0.14 -0.19 -0.14 -0.00 0.23 -0.06 -0.00 3 6 -0.16 0.08 0.08 -0.10 -0.15 0.00 0.28 -0.09 0.01 4 6 -0.17 0.09 -0.01 0.15 -0.15 0.00 0.02 -0.09 0.00 5 6 0.00 -0.00 -0.06 0.29 -0.15 0.00 -0.23 -0.10 0.00 6 6 0.17 -0.09 -0.01 0.15 -0.15 -0.00 0.02 -0.09 -0.00 7 6 0.16 -0.08 0.08 -0.10 -0.15 -0.00 0.28 -0.09 -0.01 8 1 0.28 -0.15 0.12 -0.17 -0.15 0.00 0.39 -0.10 0.00 9 1 0.30 -0.15 -0.05 0.24 -0.14 -0.00 -0.04 -0.09 -0.00 10 1 0.00 -0.00 -0.14 0.51 -0.15 0.00 -0.56 -0.10 0.00 11 1 -0.30 0.15 -0.05 0.24 -0.14 0.00 -0.04 -0.09 0.00 12 1 -0.28 0.15 0.12 -0.17 -0.15 -0.00 0.39 -0.10 -0.00 13 35 -0.00 0.00 -0.08 -0.02 0.17 0.00 -0.10 0.09 0.00 14 1 0.16 0.06 0.34 -0.09 -0.18 0.00 -0.05 0.02 -0.00 15 1 -0.16 -0.06 0.34 -0.09 -0.18 -0.00 -0.05 0.02 0.00 4 5 6 A" A" A' Frequencies -- 335.9082 413.3394 441.3977 Red. masses -- 2.2170 2.8311 4.4172 Frc consts -- 0.1474 0.2850 0.5071 IR Inten -- 2.1684 0.0022 25.3324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.19 0.00 -0.00 -0.01 0.34 0.03 0.00 2 6 -0.00 0.00 -0.14 0.00 -0.00 -0.00 0.28 0.02 -0.00 3 6 -0.00 -0.06 -0.12 0.20 0.00 0.00 -0.08 -0.03 0.01 4 6 -0.00 -0.07 0.01 -0.20 -0.00 -0.00 -0.12 -0.03 0.01 5 6 0.00 -0.00 0.06 0.00 0.00 -0.00 0.21 -0.05 0.00 6 6 0.00 0.07 0.01 0.20 0.00 -0.00 -0.12 -0.03 -0.01 7 6 0.00 0.06 -0.12 -0.20 -0.00 0.00 -0.08 -0.03 -0.01 8 1 0.00 0.14 -0.17 -0.47 -0.00 0.00 -0.30 -0.05 0.00 9 1 0.01 0.16 0.06 0.45 0.00 -0.00 -0.34 -0.02 -0.00 10 1 -0.00 -0.00 0.13 0.00 0.00 0.00 0.43 -0.05 0.00 11 1 -0.01 -0.16 0.06 -0.45 -0.00 -0.00 -0.34 -0.02 0.00 12 1 -0.00 -0.14 -0.17 0.47 0.00 0.00 -0.30 -0.05 -0.00 13 35 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.06 0.02 -0.00 14 1 0.25 0.30 0.46 0.01 -0.02 -0.01 0.21 0.11 -0.02 15 1 -0.25 -0.30 0.46 -0.01 0.02 -0.01 0.21 0.11 0.02 7 8 9 A' A' A" Frequencies -- 539.7965 583.9086 635.4672 Red. masses -- 5.7440 3.6487 6.3244 Frc consts -- 0.9861 0.7330 1.5047 IR Inten -- 95.5655 70.4911 0.1384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.39 -0.00 0.33 0.08 -0.00 -0.00 -0.00 -0.04 2 6 0.05 0.22 -0.00 -0.20 0.08 -0.00 0.00 -0.00 -0.14 3 6 0.00 -0.04 0.14 -0.08 -0.00 0.05 0.00 0.24 -0.20 4 6 -0.02 -0.09 0.13 0.11 -0.02 0.05 -0.00 0.26 0.24 5 6 0.03 -0.29 0.00 -0.15 -0.09 0.00 0.00 0.00 0.14 6 6 -0.02 -0.09 -0.13 0.11 -0.02 -0.05 0.00 -0.26 0.24 7 6 0.00 -0.04 -0.14 -0.08 -0.00 -0.05 -0.00 -0.24 -0.20 8 1 -0.08 -0.22 -0.03 0.22 -0.07 -0.01 -0.01 -0.10 -0.28 9 1 -0.11 0.07 -0.03 0.48 0.04 -0.01 -0.00 -0.12 0.32 10 1 0.02 -0.29 -0.00 -0.12 -0.09 -0.00 -0.00 0.00 -0.28 11 1 -0.11 0.07 0.03 0.48 0.04 0.01 0.00 0.12 0.32 12 1 -0.08 -0.22 0.03 0.22 -0.07 0.01 0.01 0.10 -0.28 13 35 0.03 -0.01 0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 14 1 -0.14 0.39 0.02 0.30 0.04 -0.03 -0.07 -0.02 -0.09 15 1 -0.14 0.39 -0.02 0.30 0.04 0.03 0.07 0.02 -0.09 10 11 12 A' A' A' Frequencies -- 705.4341 775.2831 822.4748 Red. masses -- 1.7196 1.9656 4.4517 Frc consts -- 0.5042 0.6961 1.7743 IR Inten -- 68.9877 30.2425 15.8036 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.06 0.04 0.00 0.05 0.30 -0.00 2 6 -0.10 0.01 -0.00 0.20 -0.02 -0.00 -0.13 -0.01 0.00 3 6 0.07 0.00 0.01 -0.09 -0.02 -0.04 0.03 -0.07 -0.17 4 6 -0.14 0.00 0.01 0.00 -0.02 -0.04 -0.00 -0.13 -0.20 5 6 0.07 -0.01 0.00 -0.12 0.04 -0.00 0.06 0.14 0.00 6 6 -0.14 0.00 -0.01 0.00 -0.02 0.04 -0.00 -0.13 0.20 7 6 0.07 0.00 -0.01 -0.09 -0.02 0.04 0.03 -0.07 0.17 8 1 0.51 -0.00 -0.01 0.06 0.01 0.03 0.08 -0.01 0.14 9 1 0.17 0.01 -0.00 0.55 -0.08 0.01 -0.21 -0.37 0.07 10 1 0.59 -0.01 0.00 0.49 0.04 -0.00 -0.24 0.14 0.00 11 1 0.17 0.01 0.00 0.55 -0.08 -0.01 -0.21 -0.37 -0.07 12 1 0.51 -0.00 0.01 0.06 0.01 -0.03 0.08 -0.01 -0.14 13 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 1 0.01 -0.02 -0.01 -0.09 0.11 0.01 0.08 0.29 0.01 15 1 0.01 -0.02 0.01 -0.09 0.11 -0.01 0.08 0.29 -0.01 13 14 15 A" A" A' Frequencies -- 854.8792 879.0854 938.9232 Red. masses -- 1.2523 1.4730 1.4237 Frc consts -- 0.5392 0.6707 0.7395 IR Inten -- 0.0001 0.7618 2.9480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 0.00 0.00 0.18 -0.02 -0.01 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.08 -0.00 0.00 3 6 0.08 0.00 0.01 0.01 -0.00 -0.05 -0.10 0.00 0.00 4 6 0.07 0.00 0.00 0.01 -0.03 -0.02 0.01 0.00 0.01 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.10 -0.00 0.00 6 6 -0.07 -0.00 0.00 -0.01 0.03 -0.02 0.01 0.00 -0.01 7 6 -0.08 -0.00 0.01 -0.01 0.00 -0.05 -0.10 0.00 -0.00 8 1 0.51 -0.00 0.01 0.06 0.02 -0.06 0.57 -0.00 -0.00 9 1 0.47 -0.01 -0.00 0.07 0.08 0.01 -0.06 0.01 -0.00 10 1 0.00 -0.00 -0.01 0.00 0.00 0.08 -0.55 -0.00 0.00 11 1 -0.47 0.01 -0.00 -0.07 -0.08 0.01 -0.06 0.01 0.00 12 1 -0.51 0.00 0.01 -0.06 -0.02 -0.06 0.57 -0.00 0.00 13 35 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 14 1 0.07 0.03 0.03 -0.58 -0.27 -0.22 -0.05 0.02 0.00 15 1 -0.07 -0.03 0.03 0.58 0.27 -0.22 -0.05 0.02 -0.00 16 17 18 A" A' A' Frequencies -- 988.1782 1008.9566 1018.8722 Red. masses -- 1.3829 1.3060 6.2063 Frc consts -- 0.7956 0.7833 3.7960 IR Inten -- 0.0169 0.0403 0.7294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 3 6 -0.09 -0.00 0.00 -0.03 -0.00 -0.00 -0.00 -0.20 0.33 4 6 0.10 0.00 0.00 0.08 0.00 0.00 0.00 -0.02 -0.01 5 6 0.00 0.00 -0.00 -0.10 -0.00 -0.00 -0.00 0.41 -0.00 6 6 -0.10 -0.00 0.00 0.08 0.00 -0.00 0.00 -0.02 0.01 7 6 0.09 0.00 0.00 -0.03 -0.00 0.00 -0.00 -0.20 -0.33 8 1 -0.47 0.00 0.00 0.24 -0.00 0.00 0.01 -0.22 -0.34 9 1 0.51 -0.00 -0.00 -0.50 -0.00 0.00 -0.00 -0.07 -0.04 10 1 -0.00 0.00 -0.00 0.60 0.00 -0.00 0.00 0.43 -0.00 11 1 -0.51 0.00 -0.00 -0.50 -0.00 -0.00 -0.00 -0.07 0.04 12 1 0.47 -0.00 0.00 0.24 -0.00 -0.00 0.01 -0.22 0.34 13 35 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 0.00 0.01 0.00 -0.01 0.00 -0.00 0.04 -0.00 -0.00 15 1 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.04 -0.00 0.00 19 20 21 A' A" A" Frequencies -- 1047.3721 1091.2352 1139.0993 Red. masses -- 2.2314 1.4780 1.1494 Frc consts -- 1.4422 1.0370 0.8787 IR Inten -- 5.8211 12.8122 0.4901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.04 2 6 -0.01 -0.02 -0.00 0.00 -0.00 0.07 0.00 0.00 -0.03 3 6 0.00 -0.04 -0.10 -0.00 0.08 -0.06 0.00 0.06 0.02 4 6 -0.00 0.02 0.19 0.00 -0.05 -0.05 -0.00 -0.03 -0.01 5 6 0.00 0.11 -0.00 -0.00 0.00 0.08 -0.00 -0.00 0.02 6 6 -0.00 0.02 -0.19 -0.00 0.05 -0.05 0.00 0.03 -0.01 7 6 0.00 -0.04 0.10 0.00 -0.08 -0.06 -0.00 -0.06 0.02 8 1 -0.01 -0.33 0.27 -0.00 -0.33 0.08 -0.00 -0.30 0.16 9 1 0.00 -0.31 -0.40 0.00 0.24 0.05 0.00 0.09 0.02 10 1 0.00 0.13 -0.00 0.00 0.00 0.46 0.00 -0.00 0.23 11 1 0.00 -0.31 0.40 -0.00 -0.24 0.05 -0.00 -0.09 0.02 12 1 -0.01 -0.33 -0.27 0.00 0.33 0.08 0.00 0.30 0.16 13 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 -0.01 0.04 0.00 0.30 -0.32 -0.02 -0.32 0.49 0.05 15 1 -0.01 0.04 -0.00 -0.30 0.32 -0.02 0.32 -0.49 0.05 22 23 24 A" A' A' Frequencies -- 1179.8848 1200.3104 1222.8459 Red. masses -- 1.1225 1.1401 1.1496 Frc consts -- 0.9207 0.9678 1.0128 IR Inten -- 0.0819 5.9190 71.9507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.08 0.04 -0.00 2 6 0.00 -0.00 -0.00 0.01 -0.02 0.00 0.04 0.06 0.00 3 6 0.00 -0.01 -0.01 -0.00 0.05 0.03 -0.00 0.00 -0.01 4 6 -0.00 0.04 -0.03 0.00 -0.04 0.03 -0.00 -0.01 -0.01 5 6 0.00 -0.00 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.04 -0.03 0.00 -0.04 -0.03 -0.00 -0.01 0.01 7 6 -0.00 0.01 -0.01 -0.00 0.05 -0.03 -0.00 0.00 0.01 8 1 0.00 0.13 -0.08 0.01 0.44 -0.25 0.02 -0.12 0.08 9 1 -0.00 -0.42 -0.25 -0.00 -0.41 -0.24 0.00 -0.00 0.02 10 1 -0.00 0.00 0.68 -0.00 -0.01 0.00 -0.00 0.00 -0.00 11 1 0.00 0.42 -0.25 -0.00 -0.41 0.24 0.00 -0.00 -0.02 12 1 -0.00 -0.13 -0.08 0.01 0.44 0.25 0.02 -0.12 -0.08 13 35 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 14 1 -0.02 0.04 0.00 0.10 -0.06 0.02 0.52 -0.44 0.06 15 1 0.02 -0.04 0.00 0.10 -0.06 -0.02 0.52 -0.44 -0.06 25 26 27 A' A" A" Frequencies -- 1236.1027 1330.7029 1367.1540 Red. masses -- 3.3764 5.1621 1.3125 Frc consts -- 3.0395 5.3857 1.4454 IR Inten -- 69.5995 1.3504 0.6759 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.20 0.00 0.00 -0.00 -0.05 -0.00 -0.00 -0.03 2 6 0.00 0.37 -0.00 -0.00 0.00 0.29 -0.00 0.00 0.10 3 6 0.00 0.06 0.02 0.00 -0.20 -0.12 0.00 0.07 0.02 4 6 0.00 -0.09 -0.07 -0.00 0.21 -0.13 -0.00 0.01 -0.02 5 6 -0.00 0.02 -0.00 -0.00 -0.00 0.24 -0.00 -0.00 -0.07 6 6 0.00 -0.09 0.07 0.00 -0.21 -0.13 0.00 -0.01 -0.02 7 6 0.00 0.06 -0.02 -0.00 0.20 -0.12 -0.00 -0.07 0.02 8 1 -0.01 -0.26 0.18 0.00 -0.10 0.06 -0.00 0.46 -0.29 9 1 -0.00 -0.40 -0.09 0.01 0.31 0.16 0.00 0.31 0.16 10 1 -0.00 0.02 0.00 0.00 -0.00 -0.30 0.00 -0.00 0.31 11 1 -0.00 -0.40 0.09 -0.01 -0.31 0.16 -0.00 -0.31 0.16 12 1 -0.01 -0.26 -0.18 -0.00 0.10 0.06 0.00 -0.46 -0.29 13 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 -0.33 -0.08 -0.09 -0.11 0.34 0.06 -0.03 0.13 0.02 15 1 -0.33 -0.08 0.09 0.11 -0.34 0.06 0.03 -0.13 0.02 28 29 30 A' A" A' Frequencies -- 1482.9191 1487.7705 1529.7590 Red. masses -- 1.1322 2.1685 2.1799 Frc consts -- 1.4669 2.8281 3.0056 IR Inten -- 3.5966 10.3831 5.0109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 -0.00 -0.00 -0.00 0.04 -0.01 -0.03 0.00 2 6 -0.01 0.02 0.00 -0.00 0.00 -0.16 0.00 0.14 -0.00 3 6 0.00 0.01 0.01 -0.00 -0.09 0.06 0.00 -0.07 -0.10 4 6 0.00 -0.00 -0.01 0.00 0.14 0.01 -0.00 -0.11 0.11 5 6 -0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.10 -0.00 6 6 0.00 -0.00 0.01 -0.00 -0.14 0.01 -0.00 -0.11 -0.11 7 6 0.00 0.01 -0.01 0.00 0.09 0.06 0.00 -0.07 0.10 8 1 -0.00 -0.04 0.02 0.00 -0.13 0.20 -0.00 0.42 -0.17 9 1 -0.00 -0.02 -0.00 0.00 0.30 0.28 0.00 0.44 0.20 10 1 0.00 -0.00 -0.00 0.00 -0.00 0.64 -0.00 0.12 -0.00 11 1 -0.00 -0.02 0.00 -0.00 -0.30 0.28 0.00 0.44 -0.20 12 1 -0.00 -0.04 -0.02 -0.00 0.13 0.20 -0.00 0.42 0.17 13 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 1 0.32 0.46 0.43 0.03 -0.14 -0.02 0.02 -0.02 0.02 15 1 0.32 0.46 -0.43 -0.03 0.14 -0.02 0.02 -0.02 -0.02 31 32 33 A" A' A' Frequencies -- 1618.1889 1637.1411 3120.8370 Red. masses -- 5.2750 5.3573 1.0570 Frc consts -- 8.1382 8.4599 6.0653 IR Inten -- 0.4946 1.3014 7.8979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.03 0.01 0.03 0.00 0.05 0.05 0.00 2 6 0.00 0.00 -0.29 0.00 -0.21 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.10 0.19 -0.00 0.29 0.08 -0.00 -0.00 0.00 4 6 0.00 0.06 -0.20 0.00 -0.27 0.06 -0.00 0.00 0.00 5 6 0.00 -0.00 0.35 -0.00 0.14 0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.06 -0.20 0.00 -0.27 -0.06 -0.00 0.00 -0.00 7 6 0.00 -0.10 0.19 -0.00 0.29 -0.08 -0.00 -0.00 -0.00 8 1 -0.00 0.31 -0.04 0.00 -0.32 0.27 0.00 0.01 0.02 9 1 0.00 0.24 -0.05 0.00 0.23 0.23 0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.50 0.00 0.15 -0.00 0.00 -0.00 -0.00 11 1 -0.00 -0.24 -0.05 0.00 0.23 -0.23 0.00 0.00 0.00 12 1 0.00 -0.31 -0.04 0.00 -0.32 -0.27 0.00 0.01 -0.02 13 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.02 -0.14 -0.03 -0.02 0.01 -0.02 -0.27 -0.27 0.59 15 1 -0.02 0.14 -0.03 -0.02 0.01 0.02 -0.27 -0.27 -0.59 34 35 36 A' A" A' Frequencies -- 3162.9466 3165.0300 3173.4190 Red. masses -- 1.0866 1.0880 1.0905 Frc consts -- 6.4046 6.4217 6.4702 IR Inten -- 5.3511 2.7693 10.1924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.02 0.04 0.00 0.03 -0.05 -0.00 -0.02 0.04 4 6 0.00 -0.02 -0.03 -0.00 0.01 0.02 -0.00 0.01 0.02 5 6 -0.00 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.00 6 6 0.00 -0.02 0.03 0.00 -0.01 0.02 -0.00 0.01 -0.02 7 6 -0.00 -0.02 -0.04 -0.00 -0.03 -0.05 -0.00 -0.02 -0.04 8 1 0.00 0.24 0.43 0.00 0.31 0.55 0.00 0.23 0.40 9 1 -0.00 0.21 -0.37 -0.00 0.16 -0.28 0.00 -0.12 0.20 10 1 0.00 -0.38 0.00 0.00 0.00 0.00 -0.00 0.68 0.00 11 1 -0.00 0.21 0.37 0.00 -0.16 -0.28 0.00 -0.12 -0.20 12 1 0.00 0.24 -0.43 -0.00 -0.31 0.55 0.00 0.23 -0.40 13 35 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.01 15 1 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 37 38 39 A" A" A' Frequencies -- 3181.6995 3189.8542 3191.0261 Red. masses -- 1.0939 1.1130 1.0975 Frc consts -- 6.5245 6.6725 6.5847 IR Inten -- 37.2006 0.6849 18.1987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.10 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.02 -0.02 -0.00 0.00 -0.00 0.00 0.01 -0.02 4 6 0.00 -0.03 -0.05 -0.00 -0.00 -0.00 0.00 -0.02 -0.04 5 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 0.00 6 6 -0.00 0.03 -0.05 0.00 0.00 -0.00 0.00 -0.02 0.04 7 6 -0.00 -0.02 -0.02 0.00 -0.00 -0.00 0.00 0.01 0.02 8 1 0.00 0.16 0.27 -0.00 0.01 0.03 -0.00 -0.10 -0.18 9 1 0.00 -0.31 0.55 0.00 -0.00 0.01 -0.00 0.25 -0.44 10 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.62 -0.00 11 1 -0.00 0.31 0.55 -0.00 0.00 0.01 -0.00 0.25 0.44 12 1 -0.00 -0.16 0.27 0.00 -0.01 0.03 -0.00 -0.10 0.18 13 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 14 1 0.01 0.01 -0.02 -0.28 -0.28 0.58 -0.00 -0.00 0.01 15 1 -0.01 -0.01 -0.02 0.28 0.28 0.58 -0.00 -0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 35 and mass 78.91834 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 169.97311 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 463.264676 2793.553261 2972.080671 X -0.391067 0.000000 0.920362 Y 0.920362 0.000000 0.391067 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18696 0.03100 0.02914 Rotational constants (GHZ): 3.89570 0.64604 0.60723 Zero-point vibrational energy 311428.8 (Joules/Mol) 74.43327 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.43 128.39 326.99 483.30 594.70 (Kelvin) 635.07 776.65 840.11 914.30 1014.96 1115.46 1183.36 1229.98 1264.81 1350.90 1421.77 1451.66 1465.93 1506.93 1570.04 1638.91 1697.59 1726.98 1759.40 1778.48 1914.58 1967.03 2133.59 2140.57 2200.98 2328.21 2355.48 4490.19 4550.77 4553.77 4565.84 4577.76 4589.49 4591.17 Zero-point correction= 0.118617 (Hartree/Particle) Thermal correction to Energy= 0.125732 Thermal correction to Enthalpy= 0.126676 Thermal correction to Gibbs Free Energy= 0.085059 Sum of electronic and zero-point Energies= -2845.072709 Sum of electronic and thermal Energies= -2845.065595 Sum of electronic and thermal Enthalpies= -2845.064650 Sum of electronic and thermal Free Energies= -2845.106267 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.898 26.321 87.591 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.299 Rotational 0.889 2.981 29.732 Vibrational 77.120 20.359 16.559 Vibration 1 0.596 1.976 4.698 Vibration 2 0.602 1.957 3.677 Vibration 3 0.651 1.799 1.900 Vibration 4 0.717 1.604 1.232 Vibration 5 0.777 1.441 0.915 Vibration 6 0.801 1.380 0.822 Vibration 7 0.895 1.162 0.566 Vibration 8 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.751237D-39 -39.124223 -90.086853 Total V=0 0.272738D+16 15.435745 35.542117 Vib (Bot) 0.122852D-52 -52.910616 -121.831197 Vib (Bot) 1 0.389049D+01 0.590004 1.358535 Vib (Bot) 2 0.230436D+01 0.362550 0.834803 Vib (Bot) 3 0.867646D+00 -0.061658 -0.141972 Vib (Bot) 4 0.554208D+00 -0.256327 -0.590216 Vib (Bot) 5 0.426959D+00 -0.369614 -0.851068 Vib (Bot) 6 0.391208D+00 -0.407592 -0.938515 Vib (Bot) 7 0.293565D+00 -0.532296 -1.225658 Vib (Bot) 8 0.259946D+00 -0.585116 -1.347280 Vib (V=0) 0.446018D+02 1.649352 3.797774 Vib (V=0) 1 0.442249D+01 0.645667 1.486702 Vib (V=0) 2 0.285798D+01 0.456059 1.050116 Vib (V=0) 3 0.150140D+01 0.176497 0.406400 Vib (V=0) 4 0.124642D+01 0.095665 0.220277 Vib (V=0) 5 0.115749D+01 0.063517 0.146254 Vib (V=0) 6 0.113486D+01 0.054941 0.126507 Vib (V=0) 7 0.107981D+01 0.033348 0.076786 Vib (V=0) 8 0.106354D+01 0.026752 0.061599 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871012D+08 7.940024 18.282581 Rotational 0.702051D+06 5.846369 13.461762 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000112 0.000020147 -0.000020383 2 6 0.000000137 -0.000024605 0.000011083 3 6 0.000000233 0.000014405 -0.000001933 4 6 -0.000001392 -0.000013521 0.000000144 5 6 -0.000000095 0.000017083 0.000004705 6 6 0.000001542 -0.000013504 0.000000144 7 6 -0.000000393 0.000014401 -0.000001933 8 1 0.000002085 0.000001244 -0.000002332 9 1 0.000000724 -0.000003045 0.000002413 10 1 0.000000005 -0.000000941 -0.000000269 11 1 -0.000000690 -0.000003053 0.000002413 12 1 -0.000002099 0.000001221 -0.000002332 13 35 -0.000000117 0.000021111 -0.000004807 14 1 -0.000000451 -0.000015474 0.000006543 15 1 0.000000623 -0.000015468 0.000006543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024605 RMS 0.000009122 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020913 RMS 0.000005088 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00225 0.01551 0.01691 0.01730 0.02033 Eigenvalues --- 0.02317 0.02465 0.02641 0.02841 0.02861 Eigenvalues --- 0.04170 0.06915 0.10350 0.10819 0.11440 Eigenvalues --- 0.11928 0.12366 0.12792 0.13369 0.15396 Eigenvalues --- 0.17178 0.18303 0.19513 0.19586 0.19972 Eigenvalues --- 0.27867 0.31930 0.35036 0.35275 0.35418 Eigenvalues --- 0.35584 0.35607 0.35666 0.35844 0.40783 Eigenvalues --- 0.40961 0.45475 0.45747 0.50117 Angle between quadratic step and forces= 43.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007945 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.62D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80712 0.00001 0.00000 0.00006 0.00006 2.80718 R2 3.83995 0.00002 0.00000 0.00003 0.00003 3.83998 R3 2.04892 0.00000 0.00000 0.00002 0.00002 2.04893 R4 2.04892 0.00000 0.00000 0.00002 0.00002 2.04893 R5 2.64228 -0.00000 0.00000 -0.00000 -0.00000 2.64228 R6 2.64228 -0.00000 0.00000 -0.00000 -0.00000 2.64228 R7 2.62677 0.00000 0.00000 0.00001 0.00001 2.62678 R8 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R9 2.63213 -0.00000 0.00000 0.00000 0.00000 2.63213 R10 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 R11 2.63213 -0.00000 0.00000 0.00000 0.00000 2.63213 R12 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R13 2.62677 0.00000 0.00000 0.00001 0.00001 2.62678 R14 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 R15 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 A1 1.95399 0.00000 0.00000 0.00005 0.00005 1.95404 A2 1.97999 -0.00001 0.00000 -0.00010 -0.00010 1.97989 A3 1.97999 -0.00001 0.00000 -0.00010 -0.00010 1.97989 A4 1.79857 0.00001 0.00000 0.00015 0.00015 1.79872 A5 1.79857 0.00001 0.00000 0.00015 0.00015 1.79872 A6 1.93606 0.00000 0.00000 -0.00009 -0.00009 1.93597 A7 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10289 A8 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10289 A9 2.07717 -0.00000 0.00000 0.00000 0.00000 2.07717 A10 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10333 A11 2.08732 -0.00000 0.00000 -0.00002 -0.00002 2.08730 A12 2.09253 0.00000 0.00000 0.00002 0.00002 2.09255 A13 2.09542 0.00000 0.00000 0.00000 0.00000 2.09543 A14 2.09157 0.00000 0.00000 0.00002 0.00002 2.09159 A15 2.09618 -0.00000 0.00000 -0.00002 -0.00002 2.09616 A16 2.09167 -0.00000 0.00000 -0.00001 -0.00001 2.09166 A17 2.09575 0.00000 0.00000 0.00000 0.00000 2.09576 A18 2.09575 0.00000 0.00000 0.00000 0.00000 2.09576 A19 2.09542 0.00000 0.00000 0.00000 0.00000 2.09543 A20 2.09618 -0.00000 0.00000 -0.00002 -0.00002 2.09616 A21 2.09157 0.00000 0.00000 0.00002 0.00002 2.09159 A22 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10333 A23 2.08732 -0.00000 0.00000 -0.00002 -0.00002 2.08730 A24 2.09253 0.00000 0.00000 0.00002 0.00002 2.09255 D1 -1.58230 0.00000 0.00000 0.00004 0.00004 -1.58226 D2 1.58230 -0.00000 0.00000 -0.00004 -0.00004 1.58226 D3 0.44432 0.00001 0.00000 0.00019 0.00019 0.44451 D4 -2.67427 0.00001 0.00000 0.00012 0.00012 -2.67416 D5 2.67427 -0.00001 0.00000 -0.00012 -0.00012 2.67416 D6 -0.44432 -0.00001 0.00000 -0.00019 -0.00019 -0.44451 D7 -3.12312 0.00000 0.00000 0.00009 0.00009 -3.12303 D8 0.01657 -0.00000 0.00000 -0.00001 -0.00001 0.01656 D9 -0.00419 0.00000 0.00000 0.00017 0.00017 -0.00402 D10 3.13550 0.00000 0.00000 0.00006 0.00006 3.13556 D11 3.12312 -0.00000 0.00000 -0.00009 -0.00009 3.12303 D12 -0.01657 0.00000 0.00000 0.00001 0.00001 -0.01656 D13 0.00419 -0.00000 0.00000 -0.00017 -0.00017 0.00402 D14 -3.13550 -0.00000 0.00000 -0.00006 -0.00006 -3.13556 D15 0.00064 -0.00000 0.00000 -0.00017 -0.00017 0.00048 D16 3.13798 -0.00000 0.00000 -0.00011 -0.00011 3.13787 D17 -3.13904 -0.00000 0.00000 -0.00006 -0.00006 -3.13910 D18 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D19 0.00296 0.00000 0.00000 0.00016 0.00016 0.00313 D20 3.13994 0.00000 0.00000 0.00002 0.00002 3.13996 D21 -3.13436 0.00000 0.00000 0.00011 0.00011 -3.13425 D22 0.00261 -0.00000 0.00000 -0.00003 -0.00003 0.00258 D23 -0.00296 -0.00000 0.00000 -0.00016 -0.00016 -0.00313 D24 3.13436 -0.00000 0.00000 -0.00011 -0.00011 3.13425 D25 -3.13994 -0.00000 0.00000 -0.00002 -0.00002 -3.13996 D26 -0.00261 0.00000 0.00000 0.00003 0.00003 -0.00258 D27 -0.00064 0.00000 0.00000 0.00017 0.00017 -0.00048 D28 3.13904 0.00000 0.00000 0.00006 0.00006 3.13910 D29 -3.13798 0.00000 0.00000 0.00011 0.00011 -3.13787 D30 0.00171 -0.00000 0.00000 0.00000 0.00000 0.00171 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.014471D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4855 -DE/DX = 0.0 ! ! R2 R(1,13) 2.032 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0842 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0842 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3982 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3982 -DE/DX = 0.0 ! ! R7 R(3,4) 1.39 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0842 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3929 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0833 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0834 -DE/DX = 0.0 ! ! R13 R(6,7) 1.39 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0833 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.9554 -DE/DX = 0.0 ! ! A2 A(2,1,14) 113.445 -DE/DX = 0.0 ! ! A3 A(2,1,15) 113.445 -DE/DX = 0.0 ! ! A4 A(13,1,14) 103.0506 -DE/DX = 0.0 ! ! A5 A(13,1,15) 103.0506 -DE/DX = 0.0 ! ! A6 A(14,1,15) 110.9282 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.487 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.487 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.0131 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5123 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.5948 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.8929 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.059 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8383 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1023 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8437 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0779 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0779 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.059 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1023 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8383 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.5123 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5948 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.8929 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -90.6589 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 90.6589 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 25.4578 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) -153.2245 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 153.2245 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -25.4578 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.9417 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.9494 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.2402 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 179.6509 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.9417 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.9494 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.2402 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.6509 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0368 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.7929 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -179.854 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.0979 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.1698 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.9052 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -179.5857 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.1498 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.1698 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.5857 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.9052 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.1498 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) -0.0368 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 179.854 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.7929 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.0979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.125667D+01 0.319415D+01 0.106545D+02 x 0.571009D-02 0.145136D-01 0.484122D-01 y -0.102836D+01 -0.261384D+01 -0.871883D+01 z 0.722264D+00 0.183581D+01 0.612361D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.145609D+03 0.215770D+02 0.240077D+02 aniso 0.758033D+02 0.112329D+02 0.124983D+02 xx 0.141664D+03 0.209924D+02 0.233572D+02 yx 0.172225D+00 0.255211D-01 0.283960D-01 yy 0.110648D+03 0.163963D+02 0.182434D+02 zx 0.128978D+00 0.191126D-01 0.212657D-01 zy -0.232285D+02 -0.344210D+01 -0.382986D+01 zz 0.184515D+03 0.273423D+02 0.304225D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00009238 -0.01663713 0.05941555 6 -0.01277932 2.30149999 1.64244672 6 2.25793930 3.40640569 2.42004774 6 2.24690001 5.55176541 3.93571726 6 -0.03674972 6.61846867 4.69412454 6 -2.30841306 5.52647157 3.93571726 6 -2.29562774 3.38112155 2.42004774 1 -4.06690338 2.53266023 1.83635792 1 -4.08909296 6.34215598 4.53144241 1 -0.04602457 8.28882955 5.87780476 1 4.01841206 6.38717373 4.53144241 1 4.03852777 2.57766646 1.83635792 35 -0.00447622 0.80614808 -3.69134209 1 1.69423370 -1.14709635 0.28303759 1 -1.68139089 -1.16583985 0.28303759 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.125667D+01 0.319415D+01 0.106545D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.125667D+01 0.319415D+01 0.106545D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.145609D+03 0.215770D+02 0.240077D+02 aniso 0.758033D+02 0.112329D+02 0.124983D+02 xx 0.141665D+03 0.209925D+02 0.233574D+02 yx 0.188832D-01 0.279820D-02 0.311341D-02 yy 0.138264D+03 0.204886D+02 0.227967D+02 zx -0.236677D+00 -0.350719D-01 -0.390227D-01 zy 0.426245D+02 0.631629D+01 0.702783D+01 zz 0.156898D+03 0.232499D+02 0.258690D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H7Br1\ESSELMAN\16-Feb -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C7H7Cl benzyl bromide (acetonitrile)\\0,1\C,0.0001709589 ,-0.03078917,0.0108659615\C,0.0000625264,-0.0112609567,1.4962006185\C, 1.2049096249,-0.009099519,2.2057060476\C,1.2053929913,-0.0129487365,3. 5957298385\C,0.0001098599,-0.0197855596,4.2938054966\C,-1.2051748745,- 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SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 18 minutes 48.3 seconds. Elapsed time: 0 days 0 hours 18 minutes 53.2 seconds. File lengths (MBytes): RWF= 141 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 16 06:37:32 2025.