Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273839/Gau-216670.inp" -scrdir="/scratch/webmo-1704971/273839/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 216671. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 10-Sep-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 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=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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; ----------------------------------- C6H10Br2 R,R-1,2-dibromocyclohexane ----------------------------------- 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 1 B5 2 A4 3 D3 0 Br 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 6 D12 0 H 2 B15 1 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 Br 1 B17 2 A16 3 D15 0 Variables: B1 1.53902 B2 1.53481 B3 1.53395 B4 1.53481 B5 1.54478 B6 1.97341 B7 1.11585 B8 1.11622 B9 1.11689 B10 1.11611 B11 1.11674 B12 1.11611 B13 1.11674 B14 1.11622 B15 1.11689 B16 1.11585 B17 1.97341 A1 111.29804 A2 110.45062 A3 110.45062 A4 110.94475 A5 112.39288 A6 110.0609 A7 109.92939 A8 110.51082 A9 109.70932 A10 109.87595 A11 109.62513 A12 109.9959 A13 109.92939 A14 110.51082 A15 109.20961 A16 108.59362 D1 57.2672 D2 -57.75473 D3 -55.56676 D4 176.20062 D5 -66.58608 D6 64.83968 D7 -176.83326 D8 63.19934 D9 -179.2806 D10 -63.73698 D11 178.72205 D12 64.83968 D13 -176.83326 D14 65.92025 D15 -179.56286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.539 estimate D2E/DX2 ! ! R2 R(1,6) 1.5448 estimate D2E/DX2 ! ! R3 R(1,17) 1.1158 estimate D2E/DX2 ! ! R4 R(1,18) 1.9734 estimate D2E/DX2 ! ! R5 R(2,3) 1.5348 estimate D2E/DX2 ! ! R6 R(2,15) 1.1162 estimate D2E/DX2 ! ! R7 R(2,16) 1.1169 estimate D2E/DX2 ! ! R8 R(3,4) 1.534 estimate D2E/DX2 ! ! R9 R(3,13) 1.1161 estimate D2E/DX2 ! ! R10 R(3,14) 1.1167 estimate D2E/DX2 ! ! R11 R(4,5) 1.5348 estimate D2E/DX2 ! ! R12 R(4,11) 1.1161 estimate D2E/DX2 ! ! R13 R(4,12) 1.1167 estimate D2E/DX2 ! ! R14 R(5,6) 1.539 estimate D2E/DX2 ! ! R15 R(5,9) 1.1162 estimate D2E/DX2 ! ! R16 R(5,10) 1.1169 estimate D2E/DX2 ! ! R17 R(6,7) 1.9734 estimate D2E/DX2 ! ! R18 R(6,8) 1.1158 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.9447 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.2096 estimate D2E/DX2 ! ! A3 A(2,1,18) 108.5936 estimate D2E/DX2 ! ! A4 A(6,1,17) 110.0609 estimate D2E/DX2 ! ! A5 A(6,1,18) 112.3929 estimate D2E/DX2 ! ! A6 A(17,1,18) 105.4557 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.298 estimate D2E/DX2 ! ! A8 A(1,2,15) 109.9294 estimate D2E/DX2 ! ! A9 A(1,2,16) 110.5108 estimate D2E/DX2 ! ! A10 A(3,2,15) 108.6337 estimate D2E/DX2 ! ! A11 A(3,2,16) 109.005 estimate D2E/DX2 ! ! A12 A(15,2,16) 107.3601 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.4506 estimate D2E/DX2 ! ! A14 A(2,3,13) 109.6251 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.9959 estimate D2E/DX2 ! ! A16 A(4,3,13) 109.7093 estimate D2E/DX2 ! ! A17 A(4,3,14) 109.8759 estimate D2E/DX2 ! ! A18 A(13,3,14) 107.1227 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.4506 estimate D2E/DX2 ! ! A20 A(3,4,11) 109.7093 estimate D2E/DX2 ! ! A21 A(3,4,12) 109.8759 estimate D2E/DX2 ! ! A22 A(5,4,11) 109.6251 estimate D2E/DX2 ! ! A23 A(5,4,12) 109.9959 estimate D2E/DX2 ! ! A24 A(11,4,12) 107.1227 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.298 estimate D2E/DX2 ! ! A26 A(4,5,9) 108.6337 estimate D2E/DX2 ! ! A27 A(4,5,10) 109.005 estimate D2E/DX2 ! ! A28 A(6,5,9) 109.9294 estimate D2E/DX2 ! ! A29 A(6,5,10) 110.5108 estimate D2E/DX2 ! ! A30 A(9,5,10) 107.3601 estimate D2E/DX2 ! ! A31 A(1,6,5) 110.9447 estimate D2E/DX2 ! ! A32 A(1,6,7) 112.3929 estimate D2E/DX2 ! ! A33 A(1,6,8) 110.0609 estimate D2E/DX2 ! ! A34 A(5,6,7) 108.5936 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.2096 estimate D2E/DX2 ! ! A36 A(7,6,8) 105.4557 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.5668 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 64.8397 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -176.8333 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 65.9203 estimate D2E/DX2 ! ! D5 D(17,1,2,15) -173.6733 estimate D2E/DX2 ! ! D6 D(17,1,2,16) -55.3463 estimate D2E/DX2 ! ! D7 D(18,1,2,3) -179.5629 estimate D2E/DX2 ! ! D8 D(18,1,2,15) -59.1564 estimate D2E/DX2 ! ! D9 D(18,1,2,16) 59.1706 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 54.4001 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 176.2006 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -66.5861 estimate D2E/DX2 ! ! D13 D(17,1,6,5) -66.5861 estimate D2E/DX2 ! ! D14 D(17,1,6,7) 55.2144 estimate D2E/DX2 ! ! D15 D(17,1,6,8) 172.4277 estimate D2E/DX2 ! ! D16 D(18,1,6,5) 176.2006 estimate D2E/DX2 ! ! D17 D(18,1,6,7) -61.9989 estimate D2E/DX2 ! ! D18 D(18,1,6,8) 55.2144 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 57.2672 estimate D2E/DX2 ! ! D20 D(1,2,3,13) -63.737 estimate D2E/DX2 ! ! D21 D(1,2,3,14) 178.7221 estimate D2E/DX2 ! ! D22 D(15,2,3,4) -63.9001 estimate D2E/DX2 ! ! D23 D(15,2,3,13) 175.0958 estimate D2E/DX2 ! ! D24 D(15,2,3,14) 57.5548 estimate D2E/DX2 ! ! D25 D(16,2,3,4) 179.4094 estimate D2E/DX2 ! ! D26 D(16,2,3,13) 58.4052 estimate D2E/DX2 ! ! D27 D(16,2,3,14) -59.1358 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -57.7547 estimate D2E/DX2 ! ! D29 D(2,3,4,11) 63.1993 estimate D2E/DX2 ! ! D30 D(2,3,4,12) -179.2806 estimate D2E/DX2 ! ! D31 D(13,3,4,5) 63.1993 estimate D2E/DX2 ! ! D32 D(13,3,4,11) -175.8466 estimate D2E/DX2 ! ! D33 D(13,3,4,12) -58.3265 estimate D2E/DX2 ! ! D34 D(14,3,4,5) -179.2806 estimate D2E/DX2 ! ! D35 D(14,3,4,11) -58.3265 estimate D2E/DX2 ! ! D36 D(14,3,4,12) 59.1935 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 57.2672 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -63.9001 estimate D2E/DX2 ! ! D39 D(3,4,5,10) 179.4094 estimate D2E/DX2 ! ! D40 D(11,4,5,6) -63.737 estimate D2E/DX2 ! ! D41 D(11,4,5,9) 175.0958 estimate D2E/DX2 ! ! D42 D(11,4,5,10) 58.4052 estimate D2E/DX2 ! ! D43 D(12,4,5,6) 178.7221 estimate D2E/DX2 ! ! D44 D(12,4,5,9) 57.5548 estimate D2E/DX2 ! ! D45 D(12,4,5,10) -59.1358 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -55.5668 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -179.5629 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 65.9203 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 64.8397 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -59.1564 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -173.6733 estimate D2E/DX2 ! ! D52 D(10,5,6,1) -176.8333 estimate D2E/DX2 ! ! D53 D(10,5,6,7) 59.1706 estimate D2E/DX2 ! ! D54 D(10,5,6,8) -55.3463 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= 108 maximum allowed number of steps= 108. 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 1.539020 3 6 0 1.429988 0.000000 2.096492 4 6 0 2.211630 1.209038 1.567076 5 6 0 2.239344 1.199555 0.032545 6 6 0 0.815775 1.189927 -0.552209 7 35 0 0.944505 1.163879 -2.521243 8 1 0 0.308776 2.151429 -0.300049 9 1 0 2.796890 0.294695 -0.308508 10 1 0 2.803888 2.093859 -0.326569 11 1 0 1.735807 2.152078 1.927584 12 1 0 3.253811 1.192510 1.967943 13 1 0 1.948211 -0.942753 1.799239 14 1 0 1.404706 0.023405 3.212701 15 1 0 -0.531120 0.905039 1.919496 16 1 0 -0.542941 -0.894158 1.930362 17 1 0 0.429926 -0.962023 -0.367142 18 35 0 -1.870350 0.014270 -0.629229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539020 0.000000 3 C 2.537744 1.534810 0.000000 4 C 2.967963 2.520687 1.533955 0.000000 5 C 2.540601 2.953482 2.520687 1.534810 0.000000 6 C 1.544782 2.540601 2.967963 2.537744 1.539020 7 Br 2.933150 4.328098 4.786834 4.280420 2.863514 8 H 2.194088 2.847133 3.410158 2.827562 2.178021 9 H 2.829243 3.364936 2.781958 2.167111 1.116220 10 H 3.514638 3.965659 3.484691 2.172457 1.116894 11 H 3.370466 2.792033 2.180251 1.116108 2.179913 12 H 3.985244 3.491897 2.182873 1.116741 2.185167 13 H 2.814528 2.179913 1.116108 2.180251 2.792033 14 H 3.506450 2.185167 1.116741 2.182873 3.491897 15 H 2.187613 1.116220 2.167111 2.781958 3.364936 16 H 2.195587 1.116894 2.172457 3.484691 3.965659 17 H 1.115849 2.178021 2.827562 3.410158 2.847133 18 Br 1.973409 2.863514 4.280420 4.786834 4.328098 6 7 8 9 10 6 C 0.000000 7 Br 1.973409 0.000000 8 H 1.115849 2.512590 0.000000 9 H 2.187613 3.013802 3.104552 0.000000 10 H 2.195587 3.023038 2.495917 1.799269 0.000000 11 H 2.814528 4.625446 2.645518 3.094491 2.495073 12 H 3.506450 5.048416 3.838820 2.489393 2.505922 13 H 3.370466 4.910385 4.082734 2.587301 3.804241 14 H 3.985244 5.864348 4.250760 3.796141 4.332542 15 H 2.829243 4.686644 2.680540 4.051194 4.192896 16 H 3.514638 5.124919 3.869853 4.192896 5.022275 17 H 2.194088 3.069919 3.116531 2.680540 3.869853 18 Br 2.933150 3.581163 3.069919 4.686644 5.124919 11 12 13 14 15 11 H 0.000000 12 H 1.796312 0.000000 13 H 3.104765 2.508466 0.000000 14 H 2.508466 2.517027 1.796312 0.000000 15 H 2.587301 3.796141 3.094491 2.489393 0.000000 16 H 3.804241 4.332542 2.495073 2.505922 1.799269 17 H 4.082734 4.250760 2.645518 3.838820 3.104552 18 Br 4.910385 5.864348 4.625446 5.048416 3.013802 16 17 18 16 H 0.000000 17 H 2.495917 0.000000 18 Br 3.023038 2.512590 0.000000 Stoichiometry C6H10Br2 Framework group C2[X(C6H10Br2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628849 0.448482 0.401491 2 6 0 -0.695275 1.302826 1.679875 3 6 0 -0.636904 0.427326 2.939135 4 6 0 0.636904 -0.427326 2.939135 5 6 0 0.695275 -1.302826 1.679875 6 6 0 0.628849 -0.448482 0.401491 7 35 0 0.695276 -1.650083 -1.162506 8 1 0 1.547745 0.180770 0.332279 9 1 0 -0.160375 -2.019238 1.703605 10 1 0 1.635302 -1.905676 1.699274 11 1 0 1.534506 0.234911 2.977210 12 1 0 0.663195 -1.069593 3.852323 13 1 0 -1.534506 -0.234911 2.977210 14 1 0 -0.663195 1.069593 3.852323 15 1 0 0.160375 2.019238 1.703605 16 1 0 -1.635302 1.905676 1.699274 17 1 0 -1.547745 -0.180770 0.332279 18 35 0 -0.695276 1.650083 -1.162506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8950721 0.8141393 0.4412150 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted cartesian basis functions of B symmetry. There are 164 symmetry adapted basis functions of A symmetry. There are 164 symmetry adapted basis functions of B symmetry. 328 basis functions, 532 primitive gaussians, 348 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 926.4095705920 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 1.37D-05 NBF= 164 164 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 164 164 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) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (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. SCF Done: E(RB3LYP) = -5383.02758366 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80717-482.80717 -62.46161 -62.46161 -56.28142 Alpha occ. eigenvalues -- -56.28142 -56.27752 -56.27752 -56.27743 -56.27743 Alpha occ. eigenvalues -- -10.25128 -10.25108 -10.19715 -10.19714 -10.19079 Alpha occ. eigenvalues -- -10.19056 -8.68013 -8.68013 -6.51119 -6.51119 Alpha occ. eigenvalues -- -6.49870 -6.49870 -6.49842 -6.49842 -2.62148 Alpha occ. eigenvalues -- -2.62146 -2.61798 -2.61795 -2.61776 -2.61773 Alpha occ. eigenvalues -- -2.60781 -2.60780 -2.60779 -2.60777 -0.87717 Alpha occ. eigenvalues -- -0.80404 -0.80172 -0.74302 -0.71848 -0.62780 Alpha occ. eigenvalues -- -0.61336 -0.57979 -0.49345 -0.47049 -0.46831 Alpha occ. eigenvalues -- -0.44944 -0.42400 -0.40267 -0.40046 -0.37869 Alpha occ. eigenvalues -- -0.37198 -0.34782 -0.33446 -0.33247 -0.29052 Alpha occ. eigenvalues -- -0.28694 -0.28060 -0.27108 Alpha virt. eigenvalues -- -0.03805 -0.00899 0.00037 0.00478 0.01158 Alpha virt. eigenvalues -- 0.01419 0.04158 0.04351 0.04669 0.04782 Alpha virt. eigenvalues -- 0.04845 0.06371 0.06577 0.06963 0.07496 Alpha virt. eigenvalues -- 0.07589 0.08303 0.08746 0.10327 0.10506 Alpha virt. eigenvalues -- 0.11186 0.11611 0.11833 0.12436 0.13649 Alpha virt. eigenvalues -- 0.14779 0.14798 0.14814 0.16126 0.16968 Alpha virt. eigenvalues -- 0.17291 0.17543 0.17818 0.18676 0.18914 Alpha virt. eigenvalues -- 0.20370 0.20529 0.21359 0.21976 0.22543 Alpha virt. eigenvalues -- 0.23669 0.23980 0.24840 0.25314 0.26297 Alpha virt. eigenvalues -- 0.27170 0.28931 0.28964 0.30456 0.30481 Alpha virt. eigenvalues -- 0.34253 0.34711 0.34975 0.35883 0.36070 Alpha virt. eigenvalues -- 0.36625 0.36823 0.38820 0.40431 0.41419 Alpha virt. eigenvalues -- 0.41954 0.43438 0.43512 0.44302 0.46006 Alpha virt. eigenvalues -- 0.46929 0.48523 0.49072 0.50813 0.51245 Alpha virt. eigenvalues -- 0.53057 0.53245 0.54684 0.55742 0.56916 Alpha virt. eigenvalues -- 0.58720 0.59351 0.59876 0.60739 0.61719 Alpha virt. eigenvalues -- 0.62230 0.63191 0.64158 0.65043 0.67873 Alpha virt. eigenvalues -- 0.68627 0.69677 0.69864 0.71191 0.71551 Alpha virt. eigenvalues -- 0.71598 0.73607 0.75934 0.76359 0.77390 Alpha virt. eigenvalues -- 0.82789 0.84169 0.86205 0.88751 0.88890 Alpha virt. eigenvalues -- 0.91292 0.91365 0.93301 0.97496 0.99079 Alpha virt. eigenvalues -- 1.03107 1.03593 1.06018 1.07500 1.07547 Alpha virt. eigenvalues -- 1.10444 1.17844 1.18296 1.21462 1.23611 Alpha virt. eigenvalues -- 1.24358 1.25458 1.26110 1.28276 1.29052 Alpha virt. eigenvalues -- 1.29143 1.31442 1.32515 1.33763 1.37143 Alpha virt. eigenvalues -- 1.38570 1.38926 1.39736 1.42692 1.47824 Alpha virt. eigenvalues -- 1.51023 1.54480 1.70401 1.72433 1.74538 Alpha virt. eigenvalues -- 1.75032 1.76898 1.79857 1.81544 1.82003 Alpha virt. eigenvalues -- 1.84778 1.86730 1.87017 1.90109 1.91309 Alpha virt. eigenvalues -- 1.92790 1.94277 1.95281 1.97774 1.97867 Alpha virt. eigenvalues -- 2.00339 2.03672 2.03674 2.06275 2.09395 Alpha virt. eigenvalues -- 2.10374 2.12290 2.13407 2.13738 2.14111 Alpha virt. eigenvalues -- 2.17696 2.18639 2.20154 2.24694 2.26442 Alpha virt. eigenvalues -- 2.29076 2.29818 2.30015 2.31920 2.32958 Alpha virt. eigenvalues -- 2.33132 2.36746 2.38113 2.43651 2.48695 Alpha virt. eigenvalues -- 2.50482 2.57906 2.61334 2.70983 2.71880 Alpha virt. eigenvalues -- 2.74507 2.77012 2.78887 2.81285 2.81500 Alpha virt. eigenvalues -- 2.83245 2.84256 2.87697 2.96032 2.96700 Alpha virt. eigenvalues -- 2.98188 3.09125 3.09819 3.23723 3.25411 Alpha virt. eigenvalues -- 3.25533 3.29197 3.32225 3.34985 3.40568 Alpha virt. eigenvalues -- 3.43467 3.45131 3.45686 3.46347 3.47641 Alpha virt. eigenvalues -- 3.48834 3.49866 3.55908 3.58007 3.58868 Alpha virt. eigenvalues -- 3.59158 3.59968 3.60907 3.61906 3.64457 Alpha virt. eigenvalues -- 3.64608 3.68260 3.69877 3.70052 3.74031 Alpha virt. eigenvalues -- 3.74657 3.84891 3.86064 3.86603 4.06646 Alpha virt. eigenvalues -- 4.07224 4.17072 4.17364 4.18936 4.22173 Alpha virt. eigenvalues -- 4.30354 4.31930 4.40526 4.43164 4.43320 Alpha virt. eigenvalues -- 4.49750 6.19185 6.22918 6.25865 6.26867 Alpha virt. eigenvalues -- 6.29777 6.34645 6.34720 6.38609 6.40513 Alpha virt. eigenvalues -- 6.41952 6.86839 6.93408 7.59712 7.59912 Alpha virt. eigenvalues -- 7.60352 7.66221 7.75013 7.85087 23.77059 Alpha virt. eigenvalues -- 23.79095 23.88990 23.94282 23.94368 24.00016 Alpha virt. eigenvalues -- 48.06579 48.11363 289.80650 289.80759 289.81573 Alpha virt. eigenvalues -- 289.86688 289.99448 290.089401020.888891020.95033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.856688 0.077054 -0.256197 0.215220 -0.072139 -0.379572 2 C 0.077054 5.448892 0.133084 0.021900 0.100466 -0.072139 3 C -0.256197 0.133084 5.487457 0.023495 0.021900 0.215220 4 C 0.215220 0.021900 0.023495 5.487457 0.133084 -0.256197 5 C -0.072139 0.100466 0.021900 0.133084 5.448892 0.077054 6 C -0.379572 -0.072139 0.215220 -0.256197 0.077054 5.856688 7 Br -0.079131 0.001473 -0.006634 0.012331 -0.058102 0.271974 8 H -0.073518 -0.024056 0.010067 -0.034843 -0.056560 0.503279 9 H -0.002337 -0.003403 -0.005883 -0.074468 0.450335 -0.030990 10 H 0.000508 -0.001791 0.013294 -0.049465 0.435926 -0.038390 11 H 0.009636 -0.015195 -0.055242 0.455667 -0.069345 0.009587 12 H 0.001168 0.013687 -0.042431 0.423166 -0.039919 -0.000273 13 H 0.009587 -0.069345 0.455667 -0.055242 -0.015195 0.009636 14 H -0.000273 -0.039919 0.423166 -0.042431 0.013687 0.001168 15 H -0.030990 0.450335 -0.074468 -0.005883 -0.003403 -0.002337 16 H -0.038390 0.435926 -0.049465 0.013294 -0.001791 0.000508 17 H 0.503279 -0.056560 -0.034843 0.010067 -0.024056 -0.073518 18 Br 0.271974 -0.058102 0.012331 -0.006634 0.001473 -0.079131 7 8 9 10 11 12 1 C -0.079131 -0.073518 -0.002337 0.000508 0.009636 0.001168 2 C 0.001473 -0.024056 -0.003403 -0.001791 -0.015195 0.013687 3 C -0.006634 0.010067 -0.005883 0.013294 -0.055242 -0.042431 4 C 0.012331 -0.034843 -0.074468 -0.049465 0.455667 0.423166 5 C -0.058102 -0.056560 0.450335 0.435926 -0.069345 -0.039919 6 C 0.271974 0.503279 -0.030990 -0.038390 0.009587 -0.000273 7 Br 34.909640 -0.020886 0.005735 -0.005552 0.001666 -0.001752 8 H -0.020886 0.534933 0.005567 -0.007085 0.000372 0.000014 9 H 0.005735 0.005567 0.553423 -0.032282 0.006596 -0.005818 10 H -0.005552 -0.007085 -0.032282 0.561851 -0.005714 -0.004694 11 H 0.001666 0.000372 0.006596 -0.005714 0.581331 -0.035972 12 H -0.001752 0.000014 -0.005818 -0.004694 -0.035972 0.586509 13 H 0.000776 -0.000318 0.000255 0.000018 0.006752 -0.005917 14 H 0.000148 -0.000017 -0.000021 -0.000359 -0.005917 -0.004562 15 H 0.001230 0.000470 -0.000256 -0.000020 0.000255 -0.000021 16 H -0.001202 -0.000080 -0.000020 0.000104 0.000018 -0.000359 17 H 0.003530 0.005680 0.000470 -0.000080 -0.000318 -0.000017 18 Br -0.008295 0.003530 0.001230 -0.001202 0.000776 0.000148 13 14 15 16 17 18 1 C 0.009587 -0.000273 -0.030990 -0.038390 0.503279 0.271974 2 C -0.069345 -0.039919 0.450335 0.435926 -0.056560 -0.058102 3 C 0.455667 0.423166 -0.074468 -0.049465 -0.034843 0.012331 4 C -0.055242 -0.042431 -0.005883 0.013294 0.010067 -0.006634 5 C -0.015195 0.013687 -0.003403 -0.001791 -0.024056 0.001473 6 C 0.009636 0.001168 -0.002337 0.000508 -0.073518 -0.079131 7 Br 0.000776 0.000148 0.001230 -0.001202 0.003530 -0.008295 8 H -0.000318 -0.000017 0.000470 -0.000080 0.005680 0.003530 9 H 0.000255 -0.000021 -0.000256 -0.000020 0.000470 0.001230 10 H 0.000018 -0.000359 -0.000020 0.000104 -0.000080 -0.001202 11 H 0.006752 -0.005917 0.000255 0.000018 -0.000318 0.000776 12 H -0.005917 -0.004562 -0.000021 -0.000359 -0.000017 0.000148 13 H 0.581331 -0.035972 0.006596 -0.005714 0.000372 0.001666 14 H -0.035972 0.586509 -0.005818 -0.004694 0.000014 -0.001752 15 H 0.006596 -0.005818 0.553423 -0.032282 0.005567 0.005735 16 H -0.005714 -0.004694 -0.032282 0.561851 -0.007085 -0.005552 17 H 0.000372 0.000014 0.005567 -0.007085 0.534933 -0.020886 18 Br 0.001666 -0.001752 0.005735 -0.005552 -0.020886 34.909640 Mulliken charges: 1 1 C -0.012568 2 C -0.342308 3 C -0.270517 4 C -0.270517 5 C -0.342308 6 C -0.012568 7 Br -0.026950 8 H 0.153451 9 H 0.131867 10 H 0.134933 11 H 0.115048 12 H 0.117045 13 H 0.115048 14 H 0.117045 15 H 0.131867 16 H 0.134933 17 H 0.153451 18 Br -0.026950 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.140883 2 C -0.075509 3 C -0.038424 4 C -0.038424 5 C -0.075509 6 C 0.140883 7 Br -0.026950 18 Br -0.026950 Electronic spatial extent (au): = 2281.7104 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 3.6740 Tot= 3.6740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.8237 YY= -78.8293 ZZ= -73.0298 XY= 1.5002 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7372 YY= -3.2684 ZZ= 2.5311 XY= 1.5002 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -66.4304 XYY= 0.0000 XXY= -0.0000 XXZ= -19.5222 XZZ= 0.0000 YZZ= 0.0000 YYZ= -21.5340 XYZ= -1.8087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -346.8233 YYYY= -924.9999 ZZZZ= -1342.0249 XXXY= 190.8175 XXXZ= 0.0000 YYYX= 189.2751 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -212.4732 XXZZ= -290.9222 YYZZ= -355.9765 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 56.6546 N-N= 9.264095705920D+02 E-N=-1.470309987643D+04 KE= 5.375934560574D+03 Symmetry A KE= 2.690092913294D+03 Symmetry B KE= 2.685841647280D+03 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 0.014223091 -0.006800616 0.001047296 2 6 -0.007844787 -0.001629553 0.010923881 3 6 0.005600831 -0.003052792 0.008385020 4 6 0.005615005 0.003128642 0.008347498 5 6 0.013078461 0.001664947 -0.003115944 6 6 -0.004464288 0.006866612 0.013511524 7 35 -0.000887738 0.000039812 -0.003356613 8 1 0.005076261 -0.014420141 -0.005598448 9 1 -0.006980595 0.011305853 0.001671545 10 1 -0.009381993 -0.012883913 0.000907804 11 1 0.005691031 -0.010207895 -0.002855422 12 1 -0.012645994 0.001901638 -0.006170428 13 1 -0.004846508 0.010213607 0.004115336 14 1 -0.000894341 -0.001993208 -0.014029927 15 1 0.004246053 -0.011324346 -0.005751113 16 1 0.004350661 0.012849887 -0.008413873 17 1 -0.007167826 0.014405997 0.002478114 18 35 -0.002767326 -0.000064531 -0.002096249 ------------------------------------------------------------------- Cartesian Forces: Max 0.014420141 RMS 0.007702367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015997281 RMS 0.004634895 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00468 0.00475 0.00594 0.01874 0.01958 Eigenvalues --- 0.03774 0.04150 0.04170 0.04551 0.04712 Eigenvalues --- 0.04738 0.04848 0.05479 0.05497 0.05990 Eigenvalues --- 0.06109 0.07936 0.07936 0.08043 0.08049 Eigenvalues --- 0.08053 0.08374 0.09257 0.10303 0.11943 Eigenvalues --- 0.13010 0.15088 0.15088 0.15448 0.17378 Eigenvalues --- 0.17429 0.22411 0.27142 0.27563 0.27641 Eigenvalues --- 0.28723 0.28814 0.28823 0.31881 0.31881 Eigenvalues --- 0.31897 0.31897 0.31950 0.31950 0.31962 Eigenvalues --- 0.31962 0.31989 0.31989 RFO step: Lambda=-8.29803693D-03 EMin= 4.67779498D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02161467 RMS(Int)= 0.00040366 Iteration 2 RMS(Cart)= 0.00041048 RMS(Int)= 0.00013061 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00013061 ClnCor: largest displacement from symmetrization is 1.87D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90833 -0.00470 0.00000 -0.01717 -0.01716 2.89117 R2 2.91921 -0.01018 0.00000 -0.03755 -0.03753 2.88169 R3 2.10865 -0.01600 0.00000 -0.04874 -0.04874 2.05990 R4 3.72920 0.00329 0.00000 0.02067 0.02067 3.74988 R5 2.90037 -0.00073 0.00000 -0.00124 -0.00125 2.89912 R6 2.10935 -0.01316 0.00000 -0.04015 -0.04015 2.06920 R7 2.11062 -0.01535 0.00000 -0.04693 -0.04693 2.06370 R8 2.89875 -0.00338 0.00000 -0.00907 -0.00909 2.88967 R9 2.10914 -0.01197 0.00000 -0.03651 -0.03651 2.07262 R10 2.11033 -0.01404 0.00000 -0.04292 -0.04292 2.06742 R11 2.90037 -0.00073 0.00000 -0.00124 -0.00125 2.89912 R12 2.10914 -0.01197 0.00000 -0.03651 -0.03651 2.07262 R13 2.11033 -0.01404 0.00000 -0.04292 -0.04292 2.06742 R14 2.90833 -0.00470 0.00000 -0.01717 -0.01716 2.89117 R15 2.10935 -0.01316 0.00000 -0.04015 -0.04015 2.06920 R16 2.11062 -0.01535 0.00000 -0.04693 -0.04693 2.06370 R17 3.72920 0.00329 0.00000 0.02067 0.02067 3.74988 R18 2.10865 -0.01600 0.00000 -0.04874 -0.04874 2.05990 A1 1.93635 0.00143 0.00000 0.00510 0.00504 1.94139 A2 1.90607 0.00141 0.00000 0.02191 0.02195 1.92802 A3 1.89532 0.00043 0.00000 0.00585 0.00590 1.90121 A4 1.92093 -0.00138 0.00000 -0.00910 -0.00927 1.91165 A5 1.96163 -0.00136 0.00000 -0.00906 -0.00909 1.95253 A6 1.84055 -0.00053 0.00000 -0.01450 -0.01469 1.82586 A7 1.94252 -0.00064 0.00000 0.00098 0.00104 1.94356 A8 1.91863 -0.00076 0.00000 -0.01375 -0.01387 1.90476 A9 1.92878 -0.00241 0.00000 -0.02499 -0.02510 1.90367 A10 1.89602 0.00139 0.00000 0.01625 0.01619 1.91221 A11 1.90250 0.00314 0.00000 0.03182 0.03184 1.93433 A12 1.87379 -0.00062 0.00000 -0.00968 -0.01042 1.86337 A13 1.92773 -0.00062 0.00000 0.00438 0.00423 1.93196 A14 1.91332 0.00066 0.00000 0.00089 0.00092 1.91424 A15 1.91979 -0.00074 0.00000 -0.00687 -0.00692 1.91287 A16 1.91479 -0.00061 0.00000 -0.00789 -0.00783 1.90696 A17 1.91770 0.00193 0.00000 0.01793 0.01800 1.93570 A18 1.86964 -0.00061 0.00000 -0.00889 -0.00889 1.86075 A19 1.92773 -0.00062 0.00000 0.00438 0.00423 1.93196 A20 1.91479 -0.00061 0.00000 -0.00789 -0.00783 1.90696 A21 1.91770 0.00193 0.00000 0.01793 0.01800 1.93570 A22 1.91332 0.00066 0.00000 0.00089 0.00092 1.91424 A23 1.91979 -0.00074 0.00000 -0.00687 -0.00692 1.91287 A24 1.86964 -0.00061 0.00000 -0.00889 -0.00889 1.86075 A25 1.94252 -0.00064 0.00000 0.00098 0.00104 1.94356 A26 1.89602 0.00139 0.00000 0.01625 0.01619 1.91221 A27 1.90250 0.00314 0.00000 0.03182 0.03184 1.93433 A28 1.91863 -0.00076 0.00000 -0.01375 -0.01387 1.90476 A29 1.92878 -0.00241 0.00000 -0.02499 -0.02510 1.90367 A30 1.87379 -0.00062 0.00000 -0.00968 -0.01042 1.86337 A31 1.93635 0.00143 0.00000 0.00510 0.00504 1.94139 A32 1.96163 -0.00136 0.00000 -0.00906 -0.00909 1.95253 A33 1.92093 -0.00138 0.00000 -0.00910 -0.00927 1.91165 A34 1.89532 0.00043 0.00000 0.00585 0.00590 1.90121 A35 1.90607 0.00141 0.00000 0.02191 0.02195 1.92802 A36 1.84055 -0.00053 0.00000 -0.01450 -0.01469 1.82586 D1 -0.96982 0.00014 0.00000 0.00128 0.00125 -0.96858 D2 1.13167 0.00096 0.00000 0.01315 0.01298 1.14464 D3 -3.08632 -0.00176 0.00000 -0.02264 -0.02251 -3.10883 D4 1.15053 0.00026 0.00000 0.00771 0.00774 1.15826 D5 -3.03117 0.00108 0.00000 0.01958 0.01947 -3.01170 D6 -0.96597 -0.00163 0.00000 -0.01621 -0.01602 -0.98200 D7 -3.13396 0.00061 0.00000 0.00527 0.00528 -3.12869 D8 -1.03247 0.00142 0.00000 0.01714 0.01701 -1.01547 D9 1.03272 -0.00129 0.00000 -0.01865 -0.01848 1.01424 D10 0.94946 0.00075 0.00000 0.00952 0.00949 0.95895 D11 3.07528 0.00138 0.00000 0.01437 0.01430 3.08958 D12 -1.16215 -0.00103 0.00000 -0.01529 -0.01522 -1.17737 D13 -1.16215 -0.00103 0.00000 -0.01529 -0.01522 -1.17737 D14 0.96367 -0.00040 0.00000 -0.01044 -0.01042 0.95326 D15 3.00943 -0.00282 0.00000 -0.04009 -0.03993 2.96950 D16 3.07528 0.00138 0.00000 0.01437 0.01430 3.08958 D17 -1.08209 0.00201 0.00000 0.01922 0.01910 -1.06298 D18 0.96367 -0.00040 0.00000 -0.01044 -0.01042 0.95326 D19 0.99950 -0.00057 0.00000 -0.01831 -0.01833 0.98117 D20 -1.11242 0.00015 0.00000 -0.01188 -0.01189 -1.12431 D21 3.11929 0.00095 0.00000 0.00249 0.00243 3.12171 D22 -1.11527 -0.00013 0.00000 -0.01253 -0.01242 -1.12769 D23 3.05600 0.00059 0.00000 -0.00609 -0.00598 3.05002 D24 1.00452 0.00139 0.00000 0.00827 0.00834 1.01286 D25 3.13128 -0.00189 0.00000 -0.02751 -0.02759 3.10370 D26 1.01936 -0.00116 0.00000 -0.02108 -0.02114 0.99822 D27 -1.03211 -0.00037 0.00000 -0.00672 -0.00683 -1.03894 D28 -1.00801 0.00030 0.00000 0.02499 0.02508 -0.98293 D29 1.10304 0.00033 0.00000 0.02379 0.02383 1.12686 D30 -3.12904 0.00036 0.00000 0.01890 0.01890 -3.11013 D31 1.10304 0.00033 0.00000 0.02379 0.02383 1.12686 D32 -3.06910 0.00035 0.00000 0.02258 0.02258 -3.04653 D33 -1.01799 0.00039 0.00000 0.01769 0.01765 -1.00034 D34 -3.12904 0.00036 0.00000 0.01890 0.01890 -3.11013 D35 -1.01799 0.00039 0.00000 0.01769 0.01765 -1.00034 D36 1.03312 0.00043 0.00000 0.01280 0.01273 1.04585 D37 0.99950 -0.00057 0.00000 -0.01831 -0.01833 0.98117 D38 -1.11527 -0.00013 0.00000 -0.01253 -0.01242 -1.12769 D39 3.13128 -0.00189 0.00000 -0.02751 -0.02759 3.10370 D40 -1.11242 0.00015 0.00000 -0.01188 -0.01189 -1.12431 D41 3.05600 0.00059 0.00000 -0.00609 -0.00598 3.05002 D42 1.01936 -0.00116 0.00000 -0.02108 -0.02114 0.99822 D43 3.11929 0.00095 0.00000 0.00249 0.00243 3.12171 D44 1.00452 0.00139 0.00000 0.00827 0.00834 1.01286 D45 -1.03211 -0.00037 0.00000 -0.00672 -0.00683 -1.03894 D46 -0.96982 0.00014 0.00000 0.00128 0.00125 -0.96858 D47 -3.13396 0.00061 0.00000 0.00527 0.00528 -3.12869 D48 1.15053 0.00026 0.00000 0.00771 0.00774 1.15826 D49 1.13167 0.00096 0.00000 0.01315 0.01298 1.14464 D50 -1.03247 0.00142 0.00000 0.01714 0.01701 -1.01547 D51 -3.03117 0.00108 0.00000 0.01958 0.01947 -3.01170 D52 -3.08632 -0.00176 0.00000 -0.02264 -0.02251 -3.10883 D53 1.03272 -0.00129 0.00000 -0.01865 -0.01848 1.01424 D54 -0.96597 -0.00163 0.00000 -0.01621 -0.01602 -0.98200 Item Value Threshold Converged? Maximum Force 0.015997 0.000450 NO RMS Force 0.004635 0.000300 NO Maximum Displacement 0.071090 0.001800 NO RMS Displacement 0.021685 0.001200 NO Predicted change in Energy=-4.325976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018061 0.006302 0.012473 2 6 0 0.008140 0.001239 1.542371 3 6 0 1.433254 0.007072 2.110370 4 6 0 2.223255 1.202067 1.575414 5 6 0 2.239357 1.198371 0.041356 6 6 0 0.820476 1.183780 -0.530725 7 35 0 0.925449 1.155560 -2.512094 8 1 0 0.305202 2.115201 -0.295851 9 1 0 2.780123 0.316458 -0.317482 10 1 0 2.770329 2.071607 -0.343514 11 1 0 1.764847 2.130261 1.937705 12 1 0 3.249934 1.192046 1.953215 13 1 0 1.946447 -0.920752 1.829810 14 1 0 1.392554 0.023761 3.203516 15 1 0 -0.532958 0.883150 1.900713 16 1 0 -0.545957 -0.872153 1.892742 17 1 0 0.435015 -0.925784 -0.369080 18 35 0 -1.854682 0.022567 -0.643431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529939 0.000000 3 C 2.530602 1.534147 0.000000 4 C 2.955591 2.519884 1.529147 0.000000 5 C 2.521115 2.943552 2.519884 1.534147 0.000000 6 C 1.524922 2.521115 2.955591 2.530602 1.529939 7 Br 2.918491 4.314233 4.789996 4.288844 2.871984 8 H 2.150574 2.817115 3.392139 2.830967 2.166850 9 H 2.798938 3.352955 2.793606 2.162744 1.094971 10 H 3.459363 3.933532 3.474423 2.176620 1.092061 11 H 3.356931 2.788377 2.155852 1.096785 2.165577 12 H 3.951895 3.477936 2.174669 1.094031 2.162524 13 H 2.807279 2.165577 1.096785 2.155852 2.788377 14 H 3.474520 2.162524 1.094031 2.174669 3.477936 15 H 2.153587 1.094971 2.162744 2.793606 3.352955 16 H 2.150631 1.092061 2.176620 3.474423 3.933532 17 H 1.090054 2.166850 2.830967 3.392139 2.817115 18 Br 1.984349 2.871984 4.288844 4.789996 4.314233 6 7 8 9 10 6 C 0.000000 7 Br 1.984349 0.000000 8 H 1.090054 2.493462 0.000000 9 H 2.153587 2.993364 3.059604 0.000000 10 H 2.150631 2.990897 2.465973 1.755369 0.000000 11 H 2.807279 4.631992 2.668251 3.067008 2.493671 12 H 3.474520 5.034237 3.818633 2.478596 2.505716 13 H 3.356931 4.919922 4.053286 2.614682 3.788975 14 H 3.951895 5.845285 4.219244 3.795845 4.321268 15 H 2.798938 4.655538 2.654309 4.027162 4.166616 16 H 3.459363 5.067469 3.799828 4.166616 4.966318 17 H 2.150574 3.027380 3.044635 2.654309 3.799828 18 Br 2.918491 3.536199 3.027380 4.655538 5.067469 11 12 13 14 15 11 H 0.000000 12 H 1.756693 0.000000 13 H 3.058317 2.485603 0.000000 14 H 2.485603 2.525471 1.756693 0.000000 15 H 2.614682 3.795845 3.067008 2.478596 0.000000 16 H 3.788975 4.321268 2.493671 2.505716 1.755369 17 H 4.053286 4.219244 2.668251 3.818633 3.059604 18 Br 4.919922 5.845285 4.631992 5.034237 2.993364 16 17 18 16 H 0.000000 17 H 2.465973 0.000000 18 Br 2.990897 2.493462 0.000000 Stoichiometry C6H10Br2 Framework group C2[X(C6H10Br2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750501 -0.134516 0.420169 2 6 0 -1.411973 0.415279 1.685433 3 6 0 -0.750501 -0.146014 2.950744 4 6 0 0.750501 0.146014 2.950744 5 6 0 1.411973 -0.415279 1.685433 6 6 0 0.750501 0.134516 0.420169 7 35 0 1.642802 -0.653742 -1.167310 8 1 0 0.928610 1.206290 0.331877 9 1 0 1.334861 -1.507532 1.685135 10 1 0 2.477005 -0.174712 1.664667 11 1 0 0.908125 1.230299 2.999942 12 1 0 1.231201 -0.280437 3.836166 13 1 0 -0.908125 -1.230299 2.999942 14 1 0 -1.231201 0.280437 3.836166 15 1 0 -1.334861 1.507532 1.685135 16 1 0 -2.477005 0.174712 1.664667 17 1 0 -0.928610 -1.206290 0.331877 18 35 0 -1.642802 0.653742 -1.167310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8900207 0.8331423 0.4449377 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted cartesian basis functions of B symmetry. There are 164 symmetry adapted basis functions of A symmetry. There are 164 symmetry adapted basis functions of B symmetry. 328 basis functions, 532 primitive gaussians, 348 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 930.6036222105 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 1.37D-05 NBF= 164 164 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 164 164 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273839/Gau-216671.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.922351 0.000000 -0.000000 -0.386352 Ang= -45.46 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (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. SCF Done: E(RB3LYP) = -5383.03201329 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0013 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 0.005179780 -0.000074331 -0.000341674 2 6 -0.000840479 0.000085867 0.001338096 3 6 0.001067464 -0.000578095 -0.000330411 4 6 -0.000713665 0.000580487 0.000858231 5 6 0.001557445 -0.000081018 -0.000268480 6 6 -0.002284573 0.000093911 0.004660933 7 35 0.000699623 0.000393585 -0.001840045 8 1 0.000229998 -0.000052360 -0.001822508 9 1 -0.000237463 0.000364563 -0.000063180 10 1 -0.000477548 -0.000370732 -0.000015918 11 1 0.000613209 -0.000084032 -0.000182447 12 1 -0.000506103 -0.000167295 -0.000579536 13 1 -0.000402121 0.000085459 0.000497362 14 1 -0.000344454 0.000161543 -0.000689380 15 1 0.000033320 -0.000365944 -0.000241375 16 1 0.000165181 0.000368619 -0.000450091 17 1 -0.001773407 0.000041922 -0.000480050 18 35 -0.001966207 -0.000402151 -0.000049528 ------------------------------------------------------------------- Cartesian Forces: Max 0.005179780 RMS 0.001217804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001868953 RMS 0.000426682 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.43D-03 DEPred=-4.33D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2906D-01 Trust test= 1.02D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00469 0.00469 0.00584 0.01855 0.01940 Eigenvalues --- 0.03730 0.04099 0.04105 0.04535 0.04694 Eigenvalues --- 0.04716 0.04831 0.05422 0.05460 0.05909 Eigenvalues --- 0.06167 0.07952 0.07995 0.08077 0.08079 Eigenvalues --- 0.08216 0.08439 0.09333 0.10400 0.11986 Eigenvalues --- 0.13231 0.14791 0.15088 0.15495 0.17456 Eigenvalues --- 0.17460 0.22368 0.27143 0.27628 0.27645 Eigenvalues --- 0.28720 0.28821 0.28866 0.31685 0.31881 Eigenvalues --- 0.31895 0.31897 0.31950 0.31956 0.31962 Eigenvalues --- 0.31976 0.31989 0.32055 RFO step: Lambda=-2.83339753D-04 EMin= 4.69085942D-03 Quartic linear search produced a step of 0.04767. Iteration 1 RMS(Cart)= 0.01284584 RMS(Int)= 0.00012569 Iteration 2 RMS(Cart)= 0.00012586 RMS(Int)= 0.00002296 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002296 ClnCor: largest displacement from symmetrization is 1.45D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89117 0.00030 -0.00082 0.00207 0.00126 2.89242 R2 2.88169 -0.00027 -0.00179 -0.00013 -0.00191 2.87977 R3 2.05990 -0.00055 -0.00232 -0.00076 -0.00308 2.05682 R4 3.74988 0.00187 0.00099 0.01244 0.01343 3.76331 R5 2.89912 -0.00008 -0.00006 -0.00083 -0.00089 2.89822 R6 2.06920 -0.00039 -0.00191 -0.00042 -0.00234 2.06686 R7 2.06370 -0.00052 -0.00224 -0.00072 -0.00296 2.06074 R8 2.88967 -0.00006 -0.00043 -0.00006 -0.00050 2.88917 R9 2.07262 -0.00039 -0.00174 -0.00050 -0.00224 2.07039 R10 2.06742 -0.00067 -0.00205 -0.00130 -0.00335 2.06407 R11 2.89912 -0.00008 -0.00006 -0.00083 -0.00089 2.89822 R12 2.07262 -0.00039 -0.00174 -0.00050 -0.00224 2.07039 R13 2.06742 -0.00067 -0.00205 -0.00130 -0.00335 2.06407 R14 2.89117 0.00030 -0.00082 0.00207 0.00126 2.89242 R15 2.06920 -0.00039 -0.00191 -0.00042 -0.00234 2.06686 R16 2.06370 -0.00052 -0.00224 -0.00072 -0.00296 2.06074 R17 3.74988 0.00187 0.00099 0.01244 0.01343 3.76331 R18 2.05990 -0.00055 -0.00232 -0.00076 -0.00308 2.05682 A1 1.94139 -0.00010 0.00024 0.00259 0.00279 1.94418 A2 1.92802 0.00021 0.00105 0.00722 0.00817 1.93619 A3 1.90121 -0.00076 0.00028 -0.01141 -0.01112 1.89010 A4 1.91165 0.00052 -0.00044 0.01040 0.00987 1.92152 A5 1.95253 0.00064 -0.00043 0.00154 0.00110 1.95364 A6 1.82586 -0.00053 -0.00070 -0.01101 -0.01168 1.81417 A7 1.94356 -0.00017 0.00005 0.00286 0.00290 1.94646 A8 1.90476 -0.00010 -0.00066 -0.00166 -0.00233 1.90244 A9 1.90367 -0.00007 -0.00120 -0.00205 -0.00326 1.90041 A10 1.91221 0.00028 0.00077 0.00003 0.00081 1.91302 A11 1.93433 0.00010 0.00152 0.00084 0.00236 1.93669 A12 1.86337 -0.00003 -0.00050 -0.00019 -0.00073 1.86264 A13 1.93196 0.00004 0.00020 -0.00011 0.00008 1.93204 A14 1.91424 -0.00012 0.00004 0.00129 0.00131 1.91555 A15 1.91287 -0.00021 -0.00033 -0.00504 -0.00537 1.90750 A16 1.90696 0.00026 -0.00037 0.00630 0.00593 1.91288 A17 1.93570 0.00005 0.00086 -0.00224 -0.00139 1.93430 A18 1.86075 -0.00002 -0.00042 -0.00011 -0.00053 1.86022 A19 1.93196 0.00004 0.00020 -0.00011 0.00008 1.93204 A20 1.90696 0.00026 -0.00037 0.00630 0.00593 1.91288 A21 1.93570 0.00005 0.00086 -0.00224 -0.00139 1.93430 A22 1.91424 -0.00012 0.00004 0.00129 0.00131 1.91555 A23 1.91287 -0.00021 -0.00033 -0.00504 -0.00537 1.90750 A24 1.86075 -0.00002 -0.00042 -0.00011 -0.00053 1.86022 A25 1.94356 -0.00017 0.00005 0.00286 0.00290 1.94646 A26 1.91221 0.00028 0.00077 0.00003 0.00081 1.91302 A27 1.93433 0.00010 0.00152 0.00084 0.00236 1.93669 A28 1.90476 -0.00010 -0.00066 -0.00166 -0.00233 1.90244 A29 1.90367 -0.00007 -0.00120 -0.00205 -0.00326 1.90041 A30 1.86337 -0.00003 -0.00050 -0.00019 -0.00073 1.86264 A31 1.94139 -0.00010 0.00024 0.00259 0.00279 1.94418 A32 1.95253 0.00064 -0.00043 0.00154 0.00110 1.95364 A33 1.91165 0.00052 -0.00044 0.01040 0.00987 1.92152 A34 1.90121 -0.00076 0.00028 -0.01141 -0.01112 1.89010 A35 1.92802 0.00021 0.00105 0.00722 0.00817 1.93619 A36 1.82586 -0.00053 -0.00070 -0.01101 -0.01168 1.81417 D1 -0.96858 -0.00031 0.00006 0.00796 0.00800 -0.96057 D2 1.14464 -0.00014 0.00062 0.00872 0.00931 1.15396 D3 -3.10883 -0.00028 -0.00107 0.00643 0.00535 -3.10348 D4 1.15826 0.00042 0.00037 0.02792 0.02831 1.18657 D5 -3.01170 0.00059 0.00093 0.02868 0.02962 -2.98209 D6 -0.98200 0.00046 -0.00076 0.02639 0.02565 -0.95634 D7 -3.12869 -0.00053 0.00025 0.01222 0.01246 -3.11623 D8 -1.01547 -0.00036 0.00081 0.01298 0.01377 -1.00170 D9 1.01424 -0.00050 -0.00088 0.01068 0.00980 1.02405 D10 0.95895 0.00045 0.00045 -0.01249 -0.01200 0.94695 D11 3.08958 -0.00014 0.00068 -0.02426 -0.02356 3.06602 D12 -1.17737 -0.00010 -0.00073 -0.03046 -0.03119 -1.20856 D13 -1.17737 -0.00010 -0.00073 -0.03046 -0.03119 -1.20856 D14 0.95326 -0.00069 -0.00050 -0.04223 -0.04275 0.91051 D15 2.96950 -0.00065 -0.00190 -0.04844 -0.05038 2.91912 D16 3.08958 -0.00014 0.00068 -0.02426 -0.02356 3.06602 D17 -1.06298 -0.00073 0.00091 -0.03603 -0.03512 -1.09810 D18 0.95326 -0.00069 -0.00050 -0.04223 -0.04275 0.91051 D19 0.98117 0.00006 -0.00087 -0.00142 -0.00229 0.97888 D20 -1.12431 -0.00021 -0.00057 -0.01003 -0.01059 -1.13490 D21 3.12171 0.00001 0.00012 -0.00772 -0.00760 3.11411 D22 -1.12769 0.00011 -0.00059 -0.00120 -0.00179 -1.12948 D23 3.05002 -0.00016 -0.00028 -0.00981 -0.01009 3.03993 D24 1.01286 0.00006 0.00040 -0.00750 -0.00710 1.00576 D25 3.10370 -0.00008 -0.00132 -0.00149 -0.00281 3.10089 D26 0.99822 -0.00035 -0.00101 -0.01010 -0.01111 0.98711 D27 -1.03894 -0.00013 -0.00033 -0.00780 -0.00812 -1.04707 D28 -0.98293 -0.00008 0.00120 -0.00131 -0.00010 -0.98303 D29 1.12686 -0.00004 0.00114 0.00431 0.00546 1.13232 D30 -3.11013 0.00012 0.00090 0.00669 0.00760 -3.10253 D31 1.12686 -0.00004 0.00114 0.00431 0.00546 1.13232 D32 -3.04653 0.00000 0.00108 0.00992 0.01101 -3.03552 D33 -1.00034 0.00016 0.00084 0.01231 0.01315 -0.98718 D34 -3.11013 0.00012 0.00090 0.00669 0.00760 -3.10253 D35 -1.00034 0.00016 0.00084 0.01231 0.01315 -0.98718 D36 1.04585 0.00032 0.00061 0.01470 0.01530 1.06115 D37 0.98117 0.00006 -0.00087 -0.00142 -0.00229 0.97888 D38 -1.12769 0.00011 -0.00059 -0.00120 -0.00179 -1.12948 D39 3.10370 -0.00008 -0.00132 -0.00149 -0.00281 3.10089 D40 -1.12431 -0.00021 -0.00057 -0.01003 -0.01059 -1.13490 D41 3.05002 -0.00016 -0.00028 -0.00981 -0.01009 3.03993 D42 0.99822 -0.00035 -0.00101 -0.01010 -0.01111 0.98711 D43 3.12171 0.00001 0.00012 -0.00772 -0.00760 3.11411 D44 1.01286 0.00006 0.00040 -0.00750 -0.00710 1.00576 D45 -1.03894 -0.00013 -0.00033 -0.00780 -0.00812 -1.04707 D46 -0.96858 -0.00031 0.00006 0.00796 0.00800 -0.96057 D47 -3.12869 -0.00053 0.00025 0.01222 0.01246 -3.11623 D48 1.15826 0.00042 0.00037 0.02792 0.02831 1.18657 D49 1.14464 -0.00014 0.00062 0.00872 0.00931 1.15396 D50 -1.01547 -0.00036 0.00081 0.01298 0.01377 -1.00170 D51 -3.01170 0.00059 0.00093 0.02868 0.02962 -2.98209 D52 -3.10883 -0.00028 -0.00107 0.00643 0.00535 -3.10348 D53 1.01424 -0.00050 -0.00088 0.01068 0.00980 1.02405 D54 -0.98200 0.00046 -0.00076 0.02639 0.02565 -0.95634 Item Value Threshold Converged? Maximum Force 0.001869 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.054818 0.001800 NO RMS Displacement 0.012863 0.001200 NO Predicted change in Energy=-1.587997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017640 0.007313 0.012622 2 6 0 0.012362 -0.005001 1.543167 3 6 0 1.437063 0.004957 2.110868 4 6 0 2.222259 1.204201 1.579113 5 6 0 2.238462 1.204634 0.045525 6 6 0 0.820777 1.182768 -0.531051 7 35 0 0.954457 1.137116 -2.517490 8 1 0 0.302453 2.117287 -0.324456 9 1 0 2.783501 0.328007 -0.316019 10 1 0 2.762377 2.080375 -0.338880 11 1 0 1.768591 2.131965 1.944873 12 1 0 3.249245 1.191716 1.950834 13 1 0 1.951661 -0.922395 1.836007 14 1 0 1.390611 0.024072 3.201973 15 1 0 -0.532840 0.871624 1.904466 16 1 0 -0.538612 -0.880926 1.887203 17 1 0 0.409609 -0.928061 -0.382478 18 35 0 -1.870773 0.041097 -0.618765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530604 0.000000 3 C 2.533259 1.533674 0.000000 4 C 2.957495 2.519346 1.528883 0.000000 5 C 2.523233 2.943071 2.519346 1.533674 0.000000 6 C 1.523910 2.523233 2.957495 2.533259 1.530604 7 Br 2.924987 4.322142 4.789195 4.288820 2.867450 8 H 2.155627 2.841879 3.417613 2.853587 2.172085 9 H 2.803718 3.353606 2.794107 2.161997 1.093734 10 H 3.457560 3.931091 3.473483 2.176719 1.090494 11 H 3.363565 2.795055 2.159080 1.095601 2.165236 12 H 3.950031 3.475016 2.172099 1.092261 2.156862 13 H 2.815941 2.165236 1.095601 2.159080 2.795055 14 H 3.472360 2.156862 1.092261 2.172099 3.475016 15 H 2.151543 1.093734 2.161997 2.794107 3.353606 16 H 2.147659 1.090494 2.176719 3.473483 3.931091 17 H 1.088424 2.172085 2.853587 3.417613 2.841879 18 Br 1.991456 2.867450 4.288820 4.789195 4.322142 6 7 8 9 10 6 C 0.000000 7 Br 1.991456 0.000000 8 H 1.088424 2.489024 0.000000 9 H 2.151543 2.974312 3.058953 0.000000 10 H 2.147659 2.984066 2.460244 1.752644 0.000000 11 H 2.815941 4.643837 2.701783 3.065279 2.491144 12 H 3.472360 5.023440 3.836302 2.470128 2.503906 13 H 3.363565 4.918225 4.077641 2.624248 3.795263 14 H 3.950031 5.843060 4.242798 3.795890 4.318305 15 H 2.803718 4.672926 2.686538 4.027926 4.165590 16 H 3.457560 5.069820 3.819438 4.165590 4.961983 17 H 2.155627 3.019949 3.047784 2.686538 3.819438 18 Br 2.924987 3.576080 3.019949 4.672926 5.069820 11 12 13 14 15 11 H 0.000000 12 H 1.753978 0.000000 13 H 3.061777 2.483219 0.000000 14 H 2.483219 2.526512 1.753978 0.000000 15 H 2.624248 3.795890 3.065279 2.470128 0.000000 16 H 3.795263 4.318305 2.491144 2.503906 1.752644 17 H 4.077641 4.242798 2.701783 3.836302 3.058953 18 Br 4.918225 5.843060 4.643837 5.023440 2.974312 16 17 18 16 H 0.000000 17 H 2.460244 0.000000 18 Br 2.984066 2.489024 0.000000 Stoichiometry C6H10Br2 Framework group C2[X(C6H10Br2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753938 -0.110242 0.412796 2 6 0 -1.400404 0.451980 1.681155 3 6 0 -0.753938 -0.126288 2.946004 4 6 0 0.753938 0.126288 2.946004 5 6 0 1.400404 -0.451980 1.681155 6 6 0 0.753938 0.110242 0.412796 7 35 0 1.629519 -0.736039 -1.162977 8 1 0 0.976985 1.169507 0.299327 9 1 0 1.296906 -1.540806 1.681008 10 1 0 2.469508 -0.238430 1.656856 11 1 0 0.946143 1.203509 3.000720 12 1 0 1.222301 -0.319056 3.826537 13 1 0 -0.946143 -1.203509 3.000720 14 1 0 -1.222301 0.319056 3.826537 15 1 0 -1.296906 1.540806 1.681008 16 1 0 -2.469508 0.238430 1.656856 17 1 0 -0.976985 -1.169507 0.299327 18 35 0 -1.629519 0.736039 -1.162977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8937029 0.8180962 0.4419861 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted cartesian basis functions of B symmetry. There are 164 symmetry adapted basis functions of A symmetry. There are 164 symmetry adapted basis functions of B symmetry. 328 basis functions, 532 primitive gaussians, 348 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 928.0953748600 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 1.37D-05 NBF= 164 164 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 164 164 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273839/Gau-216671.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999788 -0.000000 -0.000000 0.020581 Ang= 2.36 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (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. SCF Done: E(RB3LYP) = -5383.03217564 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0013 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 0.002094729 0.000948858 -0.000120702 2 6 0.000034823 0.000155201 0.000023875 3 6 -0.000008803 0.000253532 -0.000344694 4 6 -0.000314429 -0.000255718 -0.000137525 5 6 0.000009503 -0.000154901 0.000042253 6 6 -0.000903626 -0.000940803 0.001897667 7 35 -0.000297518 -0.000049361 -0.000828760 8 1 -0.000122813 0.000210018 -0.000396287 9 1 0.000103569 -0.000281031 -0.000061204 10 1 0.000132440 0.000429223 -0.000144579 11 1 -0.000111066 0.000153411 0.000152610 12 1 0.000531341 -0.000071321 0.000132114 13 1 0.000184008 -0.000152918 -0.000043790 14 1 -0.000079995 0.000074373 0.000541233 15 1 -0.000097146 0.000281075 0.000070787 16 1 -0.000182259 -0.000429560 0.000070257 17 1 -0.000319013 -0.000213006 -0.000262857 18 35 -0.000653746 0.000042928 -0.000590398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094729 RMS 0.000515896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001422838 RMS 0.000245235 Search for a local minimum. Step number 3 out of a maximum of 108 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 DE= -1.62D-04 DEPred=-1.59D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 8.4853D-01 4.2412D-01 Trust test= 1.02D+00 RLast= 1.41D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00467 0.00497 0.00554 0.01839 0.01947 Eigenvalues --- 0.03706 0.03977 0.04083 0.04237 0.04645 Eigenvalues --- 0.04660 0.04831 0.05135 0.05440 0.05874 Eigenvalues --- 0.06238 0.07997 0.08002 0.08102 0.08107 Eigenvalues --- 0.08267 0.08491 0.09411 0.10794 0.11990 Eigenvalues --- 0.13345 0.13738 0.15088 0.15515 0.17435 Eigenvalues --- 0.17951 0.22351 0.27186 0.27626 0.27808 Eigenvalues --- 0.28640 0.28821 0.28862 0.31881 0.31889 Eigenvalues --- 0.31897 0.31950 0.31950 0.31962 0.31964 Eigenvalues --- 0.31970 0.31989 0.35350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.19449190D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15183 -0.15183 Iteration 1 RMS(Cart)= 0.00447831 RMS(Int)= 0.00001173 Iteration 2 RMS(Cart)= 0.00001283 RMS(Int)= 0.00000598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000598 ClnCor: largest displacement from symmetrization is 2.46D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89242 0.00029 0.00019 0.00045 0.00065 2.89307 R2 2.87977 -0.00142 -0.00029 -0.00659 -0.00687 2.87290 R3 2.05682 0.00016 -0.00047 0.00030 -0.00017 2.05666 R4 3.76331 0.00081 0.00204 0.00591 0.00795 3.77126 R5 2.89822 0.00017 -0.00014 0.00120 0.00106 2.89928 R6 2.06686 0.00030 -0.00035 0.00080 0.00044 2.06730 R7 2.06074 0.00046 -0.00045 0.00131 0.00086 2.06160 R8 2.88917 -0.00007 -0.00008 0.00058 0.00050 2.88967 R9 2.07039 0.00023 -0.00034 0.00058 0.00024 2.07062 R10 2.06407 0.00055 -0.00051 0.00163 0.00112 2.06519 R11 2.89822 0.00017 -0.00014 0.00120 0.00106 2.89928 R12 2.07039 0.00023 -0.00034 0.00058 0.00024 2.07062 R13 2.06407 0.00055 -0.00051 0.00163 0.00112 2.06519 R14 2.89242 0.00029 0.00019 0.00045 0.00065 2.89307 R15 2.06686 0.00030 -0.00035 0.00080 0.00044 2.06730 R16 2.06074 0.00046 -0.00045 0.00131 0.00086 2.06160 R17 3.76331 0.00081 0.00204 0.00591 0.00795 3.77126 R18 2.05682 0.00016 -0.00047 0.00030 -0.00017 2.05666 A1 1.94418 0.00009 0.00042 -0.00047 -0.00007 1.94412 A2 1.93619 0.00007 0.00124 0.00272 0.00393 1.94012 A3 1.89010 0.00031 -0.00169 0.00263 0.00094 1.89104 A4 1.92152 0.00010 0.00150 0.00217 0.00365 1.92517 A5 1.95364 -0.00043 0.00017 -0.00333 -0.00316 1.95048 A6 1.81417 -0.00016 -0.00177 -0.00387 -0.00563 1.80854 A7 1.94646 -0.00002 0.00044 -0.00075 -0.00032 1.94614 A8 1.90244 -0.00001 -0.00035 -0.00021 -0.00056 1.90188 A9 1.90041 -0.00001 -0.00050 -0.00035 -0.00085 1.89957 A10 1.91302 -0.00003 0.00012 0.00006 0.00019 1.91320 A11 1.93669 0.00003 0.00036 0.00027 0.00063 1.93733 A12 1.86264 0.00004 -0.00011 0.00104 0.00093 1.86357 A13 1.93204 -0.00011 0.00001 0.00186 0.00186 1.93390 A14 1.91555 0.00006 0.00020 0.00008 0.00028 1.91583 A15 1.90750 0.00003 -0.00082 -0.00057 -0.00138 1.90611 A16 1.91288 -0.00004 0.00090 -0.00119 -0.00029 1.91260 A17 1.93430 0.00005 -0.00021 -0.00028 -0.00049 1.93381 A18 1.86022 0.00000 -0.00008 0.00002 -0.00007 1.86015 A19 1.93204 -0.00011 0.00001 0.00186 0.00186 1.93390 A20 1.91288 -0.00004 0.00090 -0.00119 -0.00029 1.91260 A21 1.93430 0.00005 -0.00021 -0.00028 -0.00049 1.93381 A22 1.91555 0.00006 0.00020 0.00008 0.00028 1.91583 A23 1.90750 0.00003 -0.00082 -0.00057 -0.00138 1.90611 A24 1.86022 0.00000 -0.00008 0.00002 -0.00007 1.86015 A25 1.94646 -0.00002 0.00044 -0.00075 -0.00032 1.94614 A26 1.91302 -0.00003 0.00012 0.00006 0.00019 1.91320 A27 1.93669 0.00003 0.00036 0.00027 0.00063 1.93733 A28 1.90244 -0.00001 -0.00035 -0.00021 -0.00056 1.90188 A29 1.90041 -0.00001 -0.00050 -0.00035 -0.00085 1.89957 A30 1.86264 0.00004 -0.00011 0.00104 0.00093 1.86357 A31 1.94418 0.00009 0.00042 -0.00047 -0.00007 1.94412 A32 1.95364 -0.00043 0.00017 -0.00333 -0.00316 1.95048 A33 1.92152 0.00010 0.00150 0.00217 0.00365 1.92517 A34 1.89010 0.00031 -0.00169 0.00263 0.00094 1.89104 A35 1.93619 0.00007 0.00124 0.00272 0.00393 1.94012 A36 1.81417 -0.00016 -0.00177 -0.00387 -0.00563 1.80854 D1 -0.96057 -0.00013 0.00121 -0.00353 -0.00232 -0.96290 D2 1.15396 -0.00019 0.00141 -0.00407 -0.00267 1.15129 D3 -3.10348 -0.00015 0.00081 -0.00314 -0.00233 -3.10582 D4 1.18657 0.00012 0.00430 0.00087 0.00518 1.19174 D5 -2.98209 0.00006 0.00450 0.00033 0.00483 -2.97725 D6 -0.95634 0.00010 0.00390 0.00127 0.00517 -0.95117 D7 -3.11623 0.00014 0.00189 -0.00084 0.00105 -3.11518 D8 -1.00170 0.00008 0.00209 -0.00138 0.00071 -1.00099 D9 1.02405 0.00012 0.00149 -0.00045 0.00104 1.02509 D10 0.94695 0.00012 -0.00182 0.00817 0.00636 0.95331 D11 3.06602 0.00029 -0.00358 0.00887 0.00530 3.07131 D12 -1.20856 -0.00011 -0.00474 0.00347 -0.00126 -1.20982 D13 -1.20856 -0.00011 -0.00474 0.00347 -0.00126 -1.20982 D14 0.91051 0.00005 -0.00649 0.00417 -0.00232 0.90818 D15 2.91912 -0.00034 -0.00765 -0.00122 -0.00888 2.91023 D16 3.06602 0.00029 -0.00358 0.00887 0.00530 3.07131 D17 -1.09810 0.00045 -0.00533 0.00957 0.00424 -1.09387 D18 0.91051 0.00005 -0.00649 0.00417 -0.00232 0.90818 D19 0.97888 -0.00007 -0.00035 -0.00496 -0.00531 0.97357 D20 -1.13490 0.00001 -0.00161 -0.00473 -0.00634 -1.14124 D21 3.11411 -0.00005 -0.00115 -0.00447 -0.00563 3.10849 D22 -1.12948 -0.00002 -0.00027 -0.00425 -0.00453 -1.13400 D23 3.03993 0.00006 -0.00153 -0.00403 -0.00556 3.03437 D24 1.00576 0.00000 -0.00108 -0.00377 -0.00484 1.00091 D25 3.10089 -0.00007 -0.00043 -0.00574 -0.00616 3.09472 D26 0.98711 0.00001 -0.00169 -0.00551 -0.00720 0.97991 D27 -1.04707 -0.00005 -0.00123 -0.00525 -0.00648 -1.05355 D28 -0.98303 0.00006 -0.00001 0.00797 0.00796 -0.97507 D29 1.13232 0.00004 0.00083 0.00850 0.00933 1.14165 D30 -3.10253 0.00005 0.00115 0.00763 0.00878 -3.09375 D31 1.13232 0.00004 0.00083 0.00850 0.00933 1.14165 D32 -3.03552 0.00002 0.00167 0.00903 0.01070 -3.02482 D33 -0.98718 0.00003 0.00200 0.00815 0.01015 -0.97704 D34 -3.10253 0.00005 0.00115 0.00763 0.00878 -3.09375 D35 -0.98718 0.00003 0.00200 0.00815 0.01015 -0.97704 D36 1.06115 0.00005 0.00232 0.00728 0.00960 1.07075 D37 0.97888 -0.00007 -0.00035 -0.00496 -0.00531 0.97357 D38 -1.12948 -0.00002 -0.00027 -0.00425 -0.00453 -1.13400 D39 3.10089 -0.00007 -0.00043 -0.00574 -0.00616 3.09472 D40 -1.13490 0.00001 -0.00161 -0.00473 -0.00634 -1.14124 D41 3.03993 0.00006 -0.00153 -0.00403 -0.00556 3.03437 D42 0.98711 0.00001 -0.00169 -0.00551 -0.00720 0.97991 D43 3.11411 -0.00005 -0.00115 -0.00447 -0.00563 3.10849 D44 1.00576 0.00000 -0.00108 -0.00377 -0.00484 1.00091 D45 -1.04707 -0.00005 -0.00123 -0.00525 -0.00648 -1.05355 D46 -0.96057 -0.00013 0.00121 -0.00353 -0.00232 -0.96290 D47 -3.11623 0.00014 0.00189 -0.00084 0.00105 -3.11518 D48 1.18657 0.00012 0.00430 0.00087 0.00518 1.19174 D49 1.15396 -0.00019 0.00141 -0.00407 -0.00267 1.15129 D50 -1.00170 0.00008 0.00209 -0.00138 0.00071 -1.00099 D51 -2.98209 0.00006 0.00450 0.00033 0.00483 -2.97725 D52 -3.10348 -0.00015 0.00081 -0.00314 -0.00233 -3.10582 D53 1.02405 0.00012 0.00149 -0.00045 0.00104 1.02509 D54 -0.95634 0.00010 0.00390 0.00127 0.00517 -0.95117 Item Value Threshold Converged? Maximum Force 0.001423 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.018176 0.001800 NO RMS Displacement 0.004479 0.001200 NO Predicted change in Energy=-2.605788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021319 0.007022 0.012315 2 6 0 0.012410 -0.005685 1.543181 3 6 0 1.436434 0.006614 2.114039 4 6 0 2.225439 1.202561 1.579747 5 6 0 2.238454 1.205318 0.045570 6 6 0 0.819094 1.183072 -0.527767 7 35 0 0.946459 1.138422 -2.518860 8 1 0 0.298824 2.117265 -0.325094 9 1 0 2.782901 0.329161 -0.318704 10 1 0 2.760153 2.082695 -0.339418 11 1 0 1.777606 2.132226 1.948238 12 1 0 3.254193 1.184600 1.948078 13 1 0 1.951349 -0.922598 1.845625 14 1 0 1.386153 0.031192 3.205457 15 1 0 -0.535091 0.870451 1.902898 16 1 0 -0.538254 -0.883258 1.884956 17 1 0 0.410398 -0.928059 -0.386077 18 35 0 -1.868996 0.039750 -0.626675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530945 0.000000 3 C 2.533732 1.534235 0.000000 4 C 2.957077 2.521645 1.529145 0.000000 5 C 2.520458 2.943577 2.521645 1.534235 0.000000 6 C 1.520273 2.520458 2.957077 2.533732 1.530945 7 Br 2.922806 4.322223 4.794249 4.294005 2.872286 8 H 2.154990 2.842430 3.420289 2.859536 2.175133 9 H 2.799943 3.354752 2.799151 2.162801 1.093969 10 H 3.454468 3.931361 3.475887 2.178014 1.090951 11 H 3.368803 2.801902 2.159194 1.095727 2.166030 12 H 3.947828 3.477050 2.172427 1.092852 2.156778 13 H 2.819616 2.166030 1.095727 2.159194 2.801902 14 H 3.472681 2.156778 1.092852 2.172427 3.477050 15 H 2.151606 1.093969 2.162801 2.799151 3.354752 16 H 2.147674 1.090951 2.178014 3.475887 3.931361 17 H 1.088335 2.175133 2.859536 3.420289 2.842430 18 Br 1.995662 2.872286 4.294005 4.794249 4.322223 6 7 8 9 10 6 C 0.000000 7 Br 1.995662 0.000000 8 H 1.088335 2.488006 0.000000 9 H 2.151606 2.977937 3.060718 0.000000 10 H 2.147674 2.988496 2.461613 1.753804 0.000000 11 H 2.819616 4.651173 2.712021 3.066054 2.490225 12 H 3.472681 5.028052 3.843355 2.468237 2.506648 13 H 3.368803 4.930146 4.084560 2.634900 3.802678 14 H 3.947828 5.846973 4.242497 3.802552 4.320032 15 H 2.799943 4.671054 2.685872 4.029588 4.166071 16 H 3.454468 5.068053 3.819445 4.166071 4.962278 17 H 2.154990 3.017692 3.047977 2.685872 3.819445 18 Br 2.922806 3.565701 3.017692 4.671054 5.068053 11 12 13 14 15 11 H 0.000000 12 H 1.754510 0.000000 13 H 3.061481 2.479552 0.000000 14 H 2.479552 2.530005 1.754510 0.000000 15 H 2.634900 3.802552 3.066054 2.468237 0.000000 16 H 3.802678 4.320032 2.490225 2.506648 1.753804 17 H 4.084560 4.242497 2.712021 3.843355 3.060718 18 Br 4.930146 5.846973 4.651173 5.028052 2.977937 16 17 18 16 H 0.000000 17 H 2.461613 0.000000 18 Br 2.988496 2.488006 0.000000 Stoichiometry C6H10Br2 Framework group C2[X(C6H10Br2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700568 -0.294979 0.417508 2 6 0 -1.468965 0.091124 1.684111 3 6 0 -0.700568 -0.306230 2.951215 4 6 0 0.700568 0.306230 2.951215 5 6 0 1.468965 -0.091124 1.684111 6 6 0 0.700568 0.294979 0.417508 7 35 0 1.756320 -0.306425 -1.165643 8 1 0 0.655178 1.375966 0.299697 9 1 0 1.638990 -1.171796 1.681368 10 1 0 2.451516 0.382260 1.658100 11 1 0 0.624318 1.397639 3.011455 12 1 0 1.264902 -0.015907 3.829896 13 1 0 -0.624318 -1.397639 3.011455 14 1 0 -1.264902 0.015907 3.829896 15 1 0 -1.638990 1.171796 1.681368 16 1 0 -2.451516 -0.382260 1.658100 17 1 0 -0.655178 -1.375966 0.299697 18 35 0 -1.756320 0.306425 -1.165643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8903579 0.8220239 0.4422354 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted cartesian basis functions of B symmetry. There are 164 symmetry adapted basis functions of A symmetry. There are 164 symmetry adapted basis functions of B symmetry. 328 basis functions, 532 primitive gaussians, 348 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 928.1206507529 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 1.37D-05 NBF= 164 164 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 164 164 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273839/Gau-216671.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.992129 0.000000 0.000000 -0.125218 Ang= -14.39 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (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. SCF Done: E(RB3LYP) = -5383.03220540 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0013 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 0.000138696 0.000393785 0.000040277 2 6 -0.000068319 -0.000064674 -0.000261638 3 6 0.000004201 0.000051893 -0.000166477 4 6 -0.000155367 -0.000052915 -0.000059043 5 6 -0.000216323 0.000062749 -0.000163008 6 6 -0.000013795 -0.000392941 0.000146058 7 35 0.000110823 0.000041956 -0.000128944 8 1 0.000005181 0.000132664 0.000065418 9 1 0.000018276 -0.000119434 -0.000012246 10 1 0.000119071 0.000122474 0.000068358 11 1 -0.000082958 0.000096701 0.000030037 12 1 0.000141819 -0.000041879 0.000103168 13 1 0.000059712 -0.000096858 -0.000064717 14 1 0.000041364 0.000043117 0.000170118 15 1 -0.000018772 0.000119430 0.000011505 16 1 0.000018499 -0.000121544 0.000136878 17 1 0.000059098 -0.000132229 0.000030478 18 35 -0.000161206 -0.000042297 0.000053779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393785 RMS 0.000126853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169235 RMS 0.000065735 Search for a local minimum. Step number 4 out of a maximum of 108 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= -2.98D-05 DEPred=-2.61D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3945D-01 Trust test= 1.14D+00 RLast= 4.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00466 0.00504 0.00578 0.01838 0.01944 Eigenvalues --- 0.03704 0.04075 0.04108 0.04169 0.04637 Eigenvalues --- 0.04650 0.04831 0.05179 0.05437 0.05889 Eigenvalues --- 0.06249 0.08014 0.08055 0.08102 0.08111 Eigenvalues --- 0.08320 0.08501 0.09435 0.10842 0.12000 Eigenvalues --- 0.12305 0.14305 0.15088 0.15510 0.17436 Eigenvalues --- 0.18354 0.22340 0.27599 0.27625 0.28021 Eigenvalues --- 0.28628 0.28820 0.29090 0.31881 0.31896 Eigenvalues --- 0.31897 0.31950 0.31953 0.31962 0.31963 Eigenvalues --- 0.31989 0.31994 0.32484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.07231318D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82207 0.21732 -0.03940 Iteration 1 RMS(Cart)= 0.00111221 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000118 ClnCor: largest displacement from symmetrization is 4.67D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89307 -0.00010 -0.00007 -0.00016 -0.00023 2.89284 R2 2.87290 -0.00006 0.00115 -0.00149 -0.00034 2.87256 R3 2.05666 0.00012 -0.00009 0.00042 0.00032 2.05698 R4 3.77126 0.00014 -0.00089 0.00193 0.00104 3.77230 R5 2.89928 0.00000 -0.00022 0.00020 -0.00003 2.89926 R6 2.06730 0.00011 -0.00017 0.00049 0.00032 2.06762 R7 2.06160 0.00013 -0.00027 0.00066 0.00039 2.06199 R8 2.88967 -0.00011 -0.00011 -0.00040 -0.00050 2.88916 R9 2.07062 0.00013 -0.00013 0.00048 0.00035 2.07098 R10 2.06519 0.00017 -0.00033 0.00085 0.00052 2.06571 R11 2.89928 0.00000 -0.00022 0.00020 -0.00003 2.89926 R12 2.07062 0.00013 -0.00013 0.00048 0.00035 2.07098 R13 2.06519 0.00017 -0.00033 0.00085 0.00052 2.06571 R14 2.89307 -0.00010 -0.00007 -0.00016 -0.00023 2.89284 R15 2.06730 0.00011 -0.00017 0.00049 0.00032 2.06762 R16 2.06160 0.00013 -0.00027 0.00066 0.00039 2.06199 R17 3.77126 0.00014 -0.00089 0.00193 0.00104 3.77230 R18 2.05666 0.00012 -0.00009 0.00042 0.00032 2.05698 A1 1.94412 0.00002 0.00012 0.00033 0.00045 1.94457 A2 1.94012 -0.00005 -0.00038 -0.00035 -0.00073 1.93939 A3 1.89104 -0.00013 -0.00061 -0.00004 -0.00064 1.89039 A4 1.92517 0.00000 -0.00026 0.00040 0.00013 1.92530 A5 1.95048 0.00014 0.00061 0.00009 0.00070 1.95118 A6 1.80854 0.00002 0.00054 -0.00050 0.00004 1.80858 A7 1.94614 -0.00002 0.00017 -0.00033 -0.00016 1.94598 A8 1.90188 -0.00002 0.00001 -0.00020 -0.00020 1.90168 A9 1.89957 0.00009 0.00002 0.00082 0.00084 1.90040 A10 1.91320 0.00001 -0.00000 -0.00020 -0.00020 1.91300 A11 1.93733 -0.00008 -0.00002 -0.00063 -0.00065 1.93668 A12 1.86357 0.00002 -0.00019 0.00060 0.00041 1.86397 A13 1.93390 0.00000 -0.00033 -0.00005 -0.00038 1.93352 A14 1.91583 0.00000 0.00000 0.00017 0.00017 1.91600 A15 1.90611 0.00003 0.00003 0.00032 0.00035 1.90646 A16 1.91260 0.00001 0.00028 -0.00028 0.00000 1.91260 A17 1.93381 -0.00005 0.00003 -0.00042 -0.00039 1.93342 A18 1.86015 0.00001 -0.00001 0.00029 0.00028 1.86044 A19 1.93390 0.00000 -0.00033 -0.00005 -0.00038 1.93352 A20 1.91260 0.00001 0.00028 -0.00028 0.00000 1.91260 A21 1.93381 -0.00005 0.00003 -0.00042 -0.00039 1.93342 A22 1.91583 0.00000 0.00000 0.00017 0.00017 1.91600 A23 1.90611 0.00003 0.00003 0.00032 0.00035 1.90646 A24 1.86015 0.00001 -0.00001 0.00029 0.00028 1.86044 A25 1.94614 -0.00002 0.00017 -0.00033 -0.00016 1.94598 A26 1.91320 0.00001 -0.00000 -0.00020 -0.00020 1.91300 A27 1.93733 -0.00008 -0.00002 -0.00063 -0.00065 1.93668 A28 1.90188 -0.00002 0.00001 -0.00020 -0.00020 1.90168 A29 1.89957 0.00009 0.00002 0.00082 0.00084 1.90040 A30 1.86357 0.00002 -0.00019 0.00060 0.00041 1.86397 A31 1.94412 0.00002 0.00012 0.00033 0.00045 1.94457 A32 1.95048 0.00014 0.00061 0.00009 0.00070 1.95118 A33 1.92517 0.00000 -0.00026 0.00040 0.00013 1.92530 A34 1.89104 -0.00013 -0.00061 -0.00004 -0.00064 1.89039 A35 1.94012 -0.00005 -0.00038 -0.00035 -0.00073 1.93939 A36 1.80854 0.00002 0.00054 -0.00050 0.00004 1.80858 D1 -0.96290 0.00003 0.00073 0.00010 0.00083 -0.96207 D2 1.15129 0.00002 0.00084 -0.00049 0.00035 1.15164 D3 -3.10582 0.00008 0.00063 0.00056 0.00118 -3.10463 D4 1.19174 0.00001 0.00019 0.00060 0.00079 1.19254 D5 -2.97725 -0.00000 0.00031 0.00000 0.00031 -2.97694 D6 -0.95117 0.00006 0.00009 0.00105 0.00115 -0.95003 D7 -3.11518 -0.00007 0.00030 -0.00021 0.00010 -3.11508 D8 -1.00099 -0.00008 0.00042 -0.00080 -0.00038 -1.00138 D9 1.02509 -0.00002 0.00020 0.00025 0.00045 1.02554 D10 0.95331 -0.00001 -0.00160 0.00008 -0.00152 0.95178 D11 3.07131 -0.00006 -0.00187 0.00033 -0.00154 3.06977 D12 -1.20982 0.00004 -0.00100 0.00001 -0.00099 -1.21082 D13 -1.20982 0.00004 -0.00100 0.00001 -0.00099 -1.21082 D14 0.90818 -0.00001 -0.00127 0.00026 -0.00101 0.90717 D15 2.91023 0.00009 -0.00040 -0.00006 -0.00046 2.90977 D16 3.07131 -0.00006 -0.00187 0.00033 -0.00154 3.06977 D17 -1.09387 -0.00012 -0.00214 0.00058 -0.00156 -1.09543 D18 0.90818 -0.00001 -0.00127 0.00026 -0.00101 0.90717 D19 0.97357 0.00000 0.00085 0.00002 0.00087 0.97445 D20 -1.14124 -0.00001 0.00071 0.00029 0.00101 -1.14023 D21 3.10849 -0.00004 0.00070 -0.00033 0.00037 3.10886 D22 -1.13400 0.00003 0.00073 0.00062 0.00136 -1.13265 D23 3.03437 0.00002 0.00059 0.00090 0.00149 3.03586 D24 1.00091 -0.00002 0.00058 0.00027 0.00085 1.00177 D25 3.09472 0.00005 0.00099 0.00039 0.00138 3.09610 D26 0.97991 0.00004 0.00084 0.00067 0.00151 0.98142 D27 -1.05355 0.00000 0.00083 0.00004 0.00087 -1.05267 D28 -0.97507 -0.00002 -0.00142 -0.00037 -0.00179 -0.97686 D29 1.14165 -0.00001 -0.00144 -0.00038 -0.00182 1.13983 D30 -3.09375 -0.00002 -0.00126 -0.00045 -0.00171 -3.09546 D31 1.14165 -0.00001 -0.00144 -0.00038 -0.00182 1.13983 D32 -3.02482 -0.00000 -0.00147 -0.00039 -0.00186 -3.02668 D33 -0.97704 -0.00001 -0.00129 -0.00046 -0.00174 -0.97878 D34 -3.09375 -0.00002 -0.00126 -0.00045 -0.00171 -3.09546 D35 -0.97704 -0.00001 -0.00129 -0.00046 -0.00174 -0.97878 D36 1.07075 -0.00002 -0.00111 -0.00052 -0.00163 1.06912 D37 0.97357 0.00000 0.00085 0.00002 0.00087 0.97445 D38 -1.13400 0.00003 0.00073 0.00062 0.00136 -1.13265 D39 3.09472 0.00005 0.00099 0.00039 0.00138 3.09610 D40 -1.14124 -0.00001 0.00071 0.00029 0.00101 -1.14023 D41 3.03437 0.00002 0.00059 0.00090 0.00149 3.03586 D42 0.97991 0.00004 0.00084 0.00067 0.00151 0.98142 D43 3.10849 -0.00004 0.00070 -0.00033 0.00037 3.10886 D44 1.00091 -0.00002 0.00058 0.00027 0.00085 1.00177 D45 -1.05355 0.00000 0.00083 0.00004 0.00087 -1.05267 D46 -0.96290 0.00003 0.00073 0.00010 0.00083 -0.96207 D47 -3.11518 -0.00007 0.00030 -0.00021 0.00010 -3.11508 D48 1.19174 0.00001 0.00019 0.00060 0.00079 1.19254 D49 1.15129 0.00002 0.00084 -0.00049 0.00035 1.15164 D50 -1.00099 -0.00008 0.00042 -0.00080 -0.00038 -1.00138 D51 -2.97725 -0.00000 0.00031 0.00000 0.00031 -2.97694 D52 -3.10582 0.00008 0.00063 0.00056 0.00118 -3.10463 D53 1.02509 -0.00002 0.00020 0.00025 0.00045 1.02554 D54 -0.95117 0.00006 0.00009 0.00105 0.00115 -0.95003 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.004236 0.001800 NO RMS Displacement 0.001112 0.001200 YES Predicted change in Energy=-1.533831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020891 0.007463 0.012392 2 6 0 0.012482 -0.005758 1.543137 3 6 0 1.436772 0.006232 2.113300 4 6 0 2.224624 1.202940 1.579776 5 6 0 2.238386 1.205390 0.045619 6 6 0 0.819330 1.182630 -0.528130 7 35 0 0.948676 1.137421 -2.519635 8 1 0 0.299570 2.117446 -0.326101 9 1 0 2.782951 0.328855 -0.318068 10 1 0 2.760690 2.082961 -0.338695 11 1 0 1.775364 2.132208 1.948086 12 1 0 3.253341 1.185721 1.949066 13 1 0 1.952060 -0.922589 1.843494 14 1 0 1.387395 0.030074 3.205051 15 1 0 -0.534523 0.870761 1.903184 16 1 0 -0.537789 -0.883518 1.885728 17 1 0 0.409183 -0.928242 -0.385769 18 35 0 -1.870559 0.040755 -0.624926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530825 0.000000 3 C 2.533482 1.534220 0.000000 4 C 2.956738 2.521085 1.528878 0.000000 5 C 2.520598 2.943482 2.521085 1.534220 0.000000 6 C 1.520094 2.520598 2.956738 2.533482 1.530825 7 Br 2.923825 4.323128 4.793945 4.293892 2.872021 8 H 2.155056 2.843319 3.420691 2.859112 2.174633 9 H 2.800262 3.354333 2.797826 2.162768 1.094136 10 H 3.455061 3.931499 3.475319 2.177690 1.091160 11 H 3.367436 2.800471 2.159100 1.095913 2.166278 12 H 3.948130 3.476718 2.172116 1.093128 2.157227 13 H 2.819104 2.166278 1.095913 2.159100 2.800471 14 H 3.472883 2.157227 1.093128 2.172116 3.476718 15 H 2.151480 1.094136 2.162768 2.797826 3.354333 16 H 2.148339 1.091160 2.177690 3.475319 3.931499 17 H 1.088507 2.174633 2.859112 3.420691 2.843319 18 Br 1.996213 2.872021 4.293892 4.793945 4.323128 6 7 8 9 10 6 C 0.000000 7 Br 1.996213 0.000000 8 H 1.088507 2.488650 0.000000 9 H 2.151480 2.977456 3.060441 0.000000 10 H 2.148339 2.988970 2.461393 1.754369 0.000000 11 H 2.819104 4.651188 2.711109 3.066393 2.490514 12 H 3.472883 5.028231 3.843079 2.468883 2.506311 13 H 3.367436 4.928217 4.084077 2.632269 3.801206 14 H 3.948130 5.847284 4.243763 3.801213 4.319540 15 H 2.800262 4.672507 2.686940 4.029051 4.165799 16 H 3.455061 5.069616 3.820883 4.165799 4.962663 17 H 2.155056 3.018510 3.048244 2.686940 3.820883 18 Br 2.923825 3.569410 3.018510 4.672507 5.069616 11 12 13 14 15 11 H 0.000000 12 H 1.755065 0.000000 13 H 3.061690 2.479809 0.000000 14 H 2.479809 2.528790 1.755065 0.000000 15 H 2.632269 3.801213 3.066393 2.468883 0.000000 16 H 3.801206 4.319540 2.490514 2.506311 1.754369 17 H 4.084077 4.243763 2.711109 3.843079 3.060441 18 Br 4.928217 5.847284 4.651188 5.028231 2.977456 16 17 18 16 H 0.000000 17 H 2.461393 0.000000 18 Br 2.988970 2.488650 0.000000 Stoichiometry C6H10Br2 Framework group C2[X(C6H10Br2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713616 -0.261578 0.417043 2 6 0 -1.463120 0.159068 1.683822 3 6 0 -0.713616 -0.274079 2.950495 4 6 0 0.713616 0.274079 2.950495 5 6 0 1.463120 -0.159068 1.683822 6 6 0 0.713616 0.261578 0.417043 7 35 0 1.741663 -0.389590 -1.165349 8 1 0 0.719415 1.343648 0.298984 9 1 0 1.582439 -1.246676 1.681631 10 1 0 2.466781 0.268324 1.658707 11 1 0 0.686945 1.368062 3.009789 12 1 0 1.262288 -0.072967 3.829954 13 1 0 -0.686945 -1.368062 3.009789 14 1 0 -1.262288 0.072967 3.829954 15 1 0 -1.582439 1.246676 1.681631 16 1 0 -2.466781 -0.268324 1.658707 17 1 0 -0.719415 -1.343648 0.298984 18 35 0 -1.741663 0.389590 -1.165349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8906895 0.8206480 0.4419519 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted cartesian basis functions of B symmetry. There are 164 symmetry adapted basis functions of A symmetry. There are 164 symmetry adapted basis functions of B symmetry. 328 basis functions, 532 primitive gaussians, 348 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 927.8744891578 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 1.37D-05 NBF= 164 164 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 164 164 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273839/Gau-216671.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999723 -0.000000 -0.000000 0.023536 Ang= 2.70 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (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. SCF Done: E(RB3LYP) = -5383.03220413 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0013 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 0.000065996 0.000058463 -0.000018317 2 6 -0.000087536 -0.000020246 -0.000054708 3 6 -0.000007952 0.000009192 0.000027046 4 6 0.000028077 -0.000009056 0.000002978 5 6 -0.000017427 0.000019537 -0.000101882 6 6 -0.000041775 -0.000058299 0.000054452 7 35 -0.000002938 -0.000000206 0.000026439 8 1 0.000002275 0.000027121 0.000000075 9 1 0.000011824 -0.000003554 0.000020872 10 1 -0.000003533 -0.000009194 0.000016575 11 1 -0.000006516 0.000009285 -0.000001984 12 1 -0.000004014 0.000012623 0.000005336 13 1 0.000000680 -0.000009324 -0.000006723 14 1 0.000006514 -0.000012606 -0.000001606 15 1 0.000014799 0.000003734 0.000018845 16 1 0.000016636 0.000009283 0.000002972 17 1 -0.000000681 -0.000027110 0.000002303 18 35 0.000025571 0.000000359 0.000007327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101882 RMS 0.000029058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064757 RMS 0.000012303 Search for a local minimum. Step number 5 out of a maximum of 108 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= 1.27D-06 DEPred=-1.53D-06 R=-8.29D-01 Trust test=-8.29D-01 RLast= 9.24D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00466 0.00515 0.00571 0.01851 0.01944 Eigenvalues --- 0.03706 0.04022 0.04074 0.04214 0.04650 Eigenvalues --- 0.04671 0.04832 0.05180 0.05439 0.05893 Eigenvalues --- 0.06246 0.07757 0.08010 0.08089 0.08099 Eigenvalues --- 0.08156 0.08499 0.09437 0.10790 0.11997 Eigenvalues --- 0.13347 0.14655 0.15088 0.15513 0.17436 Eigenvalues --- 0.18094 0.22342 0.27096 0.27625 0.28168 Eigenvalues --- 0.28717 0.28821 0.29458 0.31772 0.31881 Eigenvalues --- 0.31897 0.31944 0.31950 0.31962 0.31975 Eigenvalues --- 0.31989 0.32055 0.33746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.36828650D-07. EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.04649 0.72693 0.22658 0.00000 Iteration 1 RMS(Cart)= 0.00018372 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000067 ClnCor: largest displacement from symmetrization is 1.01D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89284 -0.00003 0.00007 -0.00019 -0.00012 2.89272 R2 2.87256 -0.00006 0.00188 -0.00214 -0.00026 2.87230 R3 2.05698 0.00002 -0.00027 0.00036 0.00009 2.05706 R4 3.77230 -0.00003 -0.00279 0.00268 -0.00011 3.77218 R5 2.89926 0.00002 -0.00021 0.00029 0.00007 2.89933 R6 2.06762 0.00000 -0.00040 0.00043 0.00002 2.06764 R7 2.06199 -0.00002 -0.00057 0.00054 -0.00003 2.06196 R8 2.88916 0.00003 0.00037 -0.00027 0.00010 2.88926 R9 2.07098 0.00001 -0.00039 0.00044 0.00005 2.07102 R10 2.06571 -0.00000 -0.00075 0.00077 0.00002 2.06573 R11 2.89926 0.00002 -0.00021 0.00029 0.00007 2.89933 R12 2.07098 0.00001 -0.00039 0.00044 0.00005 2.07102 R13 2.06571 -0.00000 -0.00075 0.00077 0.00002 2.06573 R14 2.89284 -0.00003 0.00007 -0.00019 -0.00012 2.89272 R15 2.06762 0.00000 -0.00040 0.00043 0.00002 2.06764 R16 2.06199 -0.00002 -0.00057 0.00054 -0.00003 2.06196 R17 3.77230 -0.00003 -0.00279 0.00268 -0.00011 3.77218 R18 2.05698 0.00002 -0.00027 0.00036 0.00009 2.05706 A1 1.94457 0.00002 -0.00041 0.00043 0.00002 1.94458 A2 1.93939 -0.00001 -0.00019 0.00011 -0.00008 1.93931 A3 1.89039 -0.00001 0.00040 -0.00050 -0.00010 1.89029 A4 1.92530 0.00001 -0.00095 0.00115 0.00020 1.92550 A5 1.95118 -0.00001 0.00005 -0.00007 -0.00002 1.95116 A6 1.80858 0.00000 0.00123 -0.00127 -0.00003 1.80855 A7 1.94598 -0.00001 0.00023 -0.00045 -0.00023 1.94575 A8 1.90168 0.00002 0.00031 -0.00011 0.00020 1.90189 A9 1.90040 0.00001 -0.00061 0.00077 0.00016 1.90057 A10 1.91300 -0.00001 0.00015 -0.00028 -0.00014 1.91287 A11 1.93668 -0.00000 0.00048 -0.00056 -0.00008 1.93659 A12 1.86397 0.00000 -0.00060 0.00070 0.00010 1.86407 A13 1.93352 -0.00001 -0.00006 0.00004 -0.00002 1.93350 A14 1.91600 0.00000 -0.00022 0.00012 -0.00010 1.91590 A15 1.90646 0.00000 -0.00002 0.00013 0.00010 1.90657 A16 1.91260 0.00000 0.00006 -0.00010 -0.00003 1.91257 A17 1.93342 0.00001 0.00049 -0.00041 0.00008 1.93350 A18 1.86044 -0.00000 -0.00025 0.00022 -0.00003 1.86040 A19 1.93352 -0.00001 -0.00006 0.00004 -0.00002 1.93350 A20 1.91260 0.00000 0.00006 -0.00010 -0.00003 1.91257 A21 1.93342 0.00001 0.00049 -0.00041 0.00008 1.93350 A22 1.91600 0.00000 -0.00022 0.00012 -0.00010 1.91590 A23 1.90646 0.00000 -0.00002 0.00013 0.00010 1.90657 A24 1.86044 -0.00000 -0.00025 0.00022 -0.00003 1.86040 A25 1.94598 -0.00001 0.00023 -0.00045 -0.00023 1.94575 A26 1.91300 -0.00001 0.00015 -0.00028 -0.00014 1.91287 A27 1.93668 -0.00000 0.00048 -0.00056 -0.00008 1.93659 A28 1.90168 0.00002 0.00031 -0.00011 0.00020 1.90189 A29 1.90040 0.00001 -0.00061 0.00077 0.00016 1.90057 A30 1.86397 0.00000 -0.00060 0.00070 0.00010 1.86407 A31 1.94457 0.00002 -0.00041 0.00043 0.00002 1.94458 A32 1.95118 -0.00001 0.00005 -0.00007 -0.00002 1.95116 A33 1.92530 0.00001 -0.00095 0.00115 0.00020 1.92550 A34 1.89039 -0.00001 0.00040 -0.00050 -0.00010 1.89029 A35 1.93939 -0.00001 -0.00019 0.00011 -0.00008 1.93931 A36 1.80858 0.00000 0.00123 -0.00127 -0.00003 1.80855 D1 -0.96207 -0.00000 -0.00026 0.00001 -0.00026 -0.96233 D2 1.15164 -0.00002 0.00027 -0.00071 -0.00044 1.15120 D3 -3.10463 -0.00000 -0.00060 0.00048 -0.00011 -3.10475 D4 1.19254 0.00001 -0.00193 0.00189 -0.00004 1.19250 D5 -2.97694 -0.00000 -0.00139 0.00117 -0.00022 -2.97716 D6 -0.95003 0.00001 -0.00226 0.00237 0.00010 -0.94993 D7 -3.11508 0.00000 -0.00033 0.00015 -0.00018 -3.11526 D8 -1.00138 -0.00001 0.00021 -0.00056 -0.00036 -1.00173 D9 1.02554 0.00001 -0.00067 0.00063 -0.00003 1.02550 D10 0.95178 0.00002 0.00001 0.00046 0.00047 0.95226 D11 3.06977 0.00001 0.00027 0.00007 0.00034 3.07011 D12 -1.21082 0.00001 0.00123 -0.00082 0.00041 -1.21040 D13 -1.21082 0.00001 0.00123 -0.00082 0.00041 -1.21040 D14 0.90717 0.00000 0.00149 -0.00121 0.00028 0.90745 D15 2.90977 0.00000 0.00246 -0.00210 0.00035 2.91012 D16 3.06977 0.00001 0.00027 0.00007 0.00034 3.07011 D17 -1.09543 0.00000 0.00053 -0.00032 0.00021 -1.09522 D18 0.90717 0.00000 0.00149 -0.00121 0.00028 0.90745 D19 0.97445 -0.00000 0.00037 -0.00029 0.00008 0.97453 D20 -1.14023 -0.00000 0.00048 -0.00028 0.00020 -1.14003 D21 3.10886 0.00000 0.00092 -0.00069 0.00024 3.10909 D22 -1.13265 -0.00001 -0.00027 0.00033 0.00006 -1.13258 D23 3.03586 -0.00001 -0.00016 0.00034 0.00018 3.03604 D24 1.00177 -0.00000 0.00028 -0.00006 0.00022 1.00198 D25 3.09610 -0.00000 0.00008 -0.00001 0.00007 3.09618 D26 0.98142 0.00000 0.00019 0.00000 0.00019 0.98162 D27 -1.05267 0.00001 0.00064 -0.00041 0.00023 -1.05244 D28 -0.97686 -0.00000 -0.00010 -0.00002 -0.00012 -0.97698 D29 1.13983 -0.00000 -0.00038 0.00010 -0.00028 1.13955 D30 -3.09546 -0.00000 -0.00036 0.00007 -0.00030 -3.09576 D31 1.13983 -0.00000 -0.00038 0.00010 -0.00028 1.13955 D32 -3.02668 -0.00001 -0.00065 0.00022 -0.00044 -3.02711 D33 -0.97878 -0.00001 -0.00064 0.00019 -0.00045 -0.97923 D34 -3.09546 -0.00000 -0.00036 0.00007 -0.00030 -3.09576 D35 -0.97878 -0.00001 -0.00064 0.00019 -0.00045 -0.97923 D36 1.06912 -0.00001 -0.00062 0.00015 -0.00047 1.06865 D37 0.97445 -0.00000 0.00037 -0.00029 0.00008 0.97453 D38 -1.13265 -0.00001 -0.00027 0.00033 0.00006 -1.13258 D39 3.09610 -0.00000 0.00008 -0.00001 0.00007 3.09618 D40 -1.14023 -0.00000 0.00048 -0.00028 0.00020 -1.14003 D41 3.03586 -0.00001 -0.00016 0.00034 0.00018 3.03604 D42 0.98142 0.00000 0.00019 0.00000 0.00019 0.98162 D43 3.10886 0.00000 0.00092 -0.00069 0.00024 3.10909 D44 1.00177 -0.00000 0.00028 -0.00006 0.00022 1.00198 D45 -1.05267 0.00001 0.00064 -0.00041 0.00023 -1.05244 D46 -0.96207 -0.00000 -0.00026 0.00001 -0.00026 -0.96233 D47 -3.11508 0.00000 -0.00033 0.00015 -0.00018 -3.11526 D48 1.19254 0.00001 -0.00193 0.00189 -0.00004 1.19250 D49 1.15164 -0.00002 0.00027 -0.00071 -0.00044 1.15120 D50 -1.00138 -0.00001 0.00021 -0.00056 -0.00036 -1.00173 D51 -2.97694 -0.00000 -0.00139 0.00117 -0.00022 -2.97716 D52 -3.10463 -0.00000 -0.00060 0.00048 -0.00011 -3.10475 D53 1.02554 0.00001 -0.00067 0.00063 -0.00003 1.02550 D54 -0.95003 0.00001 -0.00226 0.00237 0.00010 -0.94993 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000530 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-6.829598D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5201 -DE/DX = -0.0001 ! ! R3 R(1,17) 1.0885 -DE/DX = 0.0 ! ! R4 R(1,18) 1.9962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5342 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0912 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5289 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0931 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5342 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0959 -DE/DX = 0.0 ! ! R13 R(4,12) 1.0931 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5308 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0941 -DE/DX = 0.0 ! ! R16 R(5,10) 1.0912 -DE/DX = 0.0 ! ! R17 R(6,7) 1.9962 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.4155 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.1188 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.3116 -DE/DX = 0.0 ! ! A4 A(6,1,17) 110.3117 -DE/DX = 0.0 ! ! A5 A(6,1,18) 111.7941 -DE/DX = 0.0 ! ! A6 A(17,1,18) 103.6242 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4964 -DE/DX = 0.0 ! ! A8 A(1,2,15) 108.9583 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.8851 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.6071 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.9634 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.7978 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.7825 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.7785 -DE/DX = 0.0 ! ! A15 A(2,3,14) 109.2323 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.5838 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.7769 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.5951 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.7825 -DE/DX = 0.0 ! ! A20 A(3,4,11) 109.5838 -DE/DX = 0.0 ! ! A21 A(3,4,12) 110.7769 -DE/DX = 0.0 ! ! A22 A(5,4,11) 109.7785 -DE/DX = 0.0 ! ! A23 A(5,4,12) 109.2323 -DE/DX = 0.0 ! ! A24 A(11,4,12) 106.5951 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.4964 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.6071 -DE/DX = 0.0 ! ! A27 A(4,5,10) 110.9634 -DE/DX = 0.0 ! ! A28 A(6,5,9) 108.9583 -DE/DX = 0.0 ! ! A29 A(6,5,10) 108.8851 -DE/DX = 0.0 ! ! A30 A(9,5,10) 106.7978 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.4155 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.7941 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.3117 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.3116 -DE/DX = 0.0 ! ! A35 A(5,6,8) 111.1188 -DE/DX = 0.0 ! ! A36 A(7,6,8) 103.6242 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.1224 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 65.984 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -177.8824 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 68.3274 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -170.5662 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) -54.4326 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -178.481 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) -57.3746 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 58.759 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.5332 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 175.8849 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -69.3746 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -69.3746 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 51.9771 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 166.7176 -DE/DX = 0.0 ! ! D16 D(18,1,6,5) 175.8849 -DE/DX = 0.0 ! ! D17 D(18,1,6,7) -62.7633 -DE/DX = 0.0 ! ! D18 D(18,1,6,8) 51.9771 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.8317 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -65.3304 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 178.1244 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) -64.8958 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) 173.9421 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 57.3969 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) 177.3935 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) 56.2314 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -60.3138 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.9698 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 65.3072 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -177.3569 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 65.3072 -DE/DX = 0.0 ! ! D32 D(13,3,4,11) -173.4158 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) -56.0799 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) -177.3569 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -56.0799 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 61.256 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 55.8317 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -64.8958 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 177.3935 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) -65.3304 -DE/DX = 0.0 ! ! D41 D(11,4,5,9) 173.9421 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 56.2314 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) 178.1244 -DE/DX = 0.0 ! ! D44 D(12,4,5,9) 57.3969 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) -60.3138 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -55.1224 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -178.481 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 68.3274 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 65.984 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -57.3746 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -170.5662 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -177.8824 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 58.759 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -54.4326 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020891 0.007463 0.012392 2 6 0 0.012482 -0.005758 1.543137 3 6 0 1.436772 0.006232 2.113300 4 6 0 2.224624 1.202940 1.579776 5 6 0 2.238386 1.205390 0.045619 6 6 0 0.819330 1.182630 -0.528130 7 35 0 0.948676 1.137421 -2.519635 8 1 0 0.299570 2.117446 -0.326101 9 1 0 2.782951 0.328855 -0.318068 10 1 0 2.760690 2.082961 -0.338695 11 1 0 1.775364 2.132208 1.948086 12 1 0 3.253341 1.185721 1.949066 13 1 0 1.952060 -0.922589 1.843494 14 1 0 1.387395 0.030074 3.205051 15 1 0 -0.534523 0.870761 1.903184 16 1 0 -0.537789 -0.883518 1.885728 17 1 0 0.409183 -0.928242 -0.385769 18 35 0 -1.870559 0.040755 -0.624926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530825 0.000000 3 C 2.533482 1.534220 0.000000 4 C 2.956738 2.521085 1.528878 0.000000 5 C 2.520598 2.943482 2.521085 1.534220 0.000000 6 C 1.520094 2.520598 2.956738 2.533482 1.530825 7 Br 2.923825 4.323128 4.793945 4.293892 2.872021 8 H 2.155056 2.843319 3.420691 2.859112 2.174633 9 H 2.800262 3.354333 2.797826 2.162768 1.094136 10 H 3.455061 3.931499 3.475319 2.177690 1.091160 11 H 3.367436 2.800471 2.159100 1.095913 2.166278 12 H 3.948130 3.476718 2.172116 1.093128 2.157227 13 H 2.819104 2.166278 1.095913 2.159100 2.800471 14 H 3.472883 2.157227 1.093128 2.172116 3.476718 15 H 2.151480 1.094136 2.162768 2.797826 3.354333 16 H 2.148339 1.091160 2.177690 3.475319 3.931499 17 H 1.088507 2.174633 2.859112 3.420691 2.843319 18 Br 1.996213 2.872021 4.293892 4.793945 4.323128 6 7 8 9 10 6 C 0.000000 7 Br 1.996213 0.000000 8 H 1.088507 2.488650 0.000000 9 H 2.151480 2.977456 3.060441 0.000000 10 H 2.148339 2.988970 2.461393 1.754369 0.000000 11 H 2.819104 4.651188 2.711109 3.066393 2.490514 12 H 3.472883 5.028231 3.843079 2.468883 2.506311 13 H 3.367436 4.928217 4.084077 2.632269 3.801206 14 H 3.948130 5.847284 4.243763 3.801213 4.319540 15 H 2.800262 4.672507 2.686940 4.029051 4.165799 16 H 3.455061 5.069616 3.820883 4.165799 4.962663 17 H 2.155056 3.018510 3.048244 2.686940 3.820883 18 Br 2.923825 3.569410 3.018510 4.672507 5.069616 11 12 13 14 15 11 H 0.000000 12 H 1.755065 0.000000 13 H 3.061690 2.479809 0.000000 14 H 2.479809 2.528790 1.755065 0.000000 15 H 2.632269 3.801213 3.066393 2.468883 0.000000 16 H 3.801206 4.319540 2.490514 2.506311 1.754369 17 H 4.084077 4.243763 2.711109 3.843079 3.060441 18 Br 4.928217 5.847284 4.651188 5.028231 2.977456 16 17 18 16 H 0.000000 17 H 2.461393 0.000000 18 Br 2.988970 2.488650 0.000000 Stoichiometry C6H10Br2 Framework group C2[X(C6H10Br2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713616 -0.261578 0.417043 2 6 0 -1.463120 0.159068 1.683822 3 6 0 -0.713616 -0.274079 2.950495 4 6 0 0.713616 0.274079 2.950495 5 6 0 1.463120 -0.159068 1.683822 6 6 0 0.713616 0.261578 0.417043 7 35 0 1.741663 -0.389590 -1.165349 8 1 0 0.719415 1.343648 0.298984 9 1 0 1.582439 -1.246676 1.681631 10 1 0 2.466781 0.268324 1.658707 11 1 0 0.686945 1.368062 3.009789 12 1 0 1.262288 -0.072967 3.829954 13 1 0 -0.686945 -1.368062 3.009789 14 1 0 -1.262288 0.072967 3.829954 15 1 0 -1.582439 1.246676 1.681631 16 1 0 -2.466781 -0.268324 1.658707 17 1 0 -0.719415 -1.343648 0.298984 18 35 0 -1.741663 0.389590 -1.165349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8906895 0.8206480 0.4419519 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80526-482.80526 -62.45967 -62.45967 -56.27947 Alpha occ. eigenvalues -- -56.27947 -56.27560 -56.27560 -56.27551 -56.27551 Alpha occ. eigenvalues -- -10.24722 -10.24698 -10.19261 -10.19260 -10.18736 Alpha occ. eigenvalues -- -10.18712 -8.67813 -8.67813 -6.50910 -6.50910 Alpha occ. eigenvalues -- -6.49675 -6.49675 -6.49646 -6.49646 -2.61937 Alpha occ. eigenvalues -- -2.61934 -2.61594 -2.61590 -2.61572 -2.61568 Alpha occ. eigenvalues -- -2.60589 -2.60588 -2.60586 -2.60585 -0.88099 Alpha occ. eigenvalues -- -0.80522 -0.80070 -0.74467 -0.72212 -0.63593 Alpha occ. eigenvalues -- -0.61956 -0.58635 -0.49943 -0.47603 -0.47164 Alpha occ. eigenvalues -- -0.45273 -0.42509 -0.40682 -0.40213 -0.37859 Alpha occ. eigenvalues -- -0.37715 -0.34889 -0.33656 -0.33265 -0.29090 Alpha occ. eigenvalues -- -0.28586 -0.28029 -0.26983 Alpha virt. eigenvalues -- -0.04118 -0.01254 0.00034 0.00721 0.01246 Alpha virt. eigenvalues -- 0.01466 0.04198 0.04433 0.04721 0.04856 Alpha virt. eigenvalues -- 0.04907 0.06477 0.06662 0.07143 0.07617 Alpha virt. eigenvalues -- 0.07632 0.08352 0.08811 0.10405 0.10639 Alpha virt. eigenvalues -- 0.11244 0.11748 0.11966 0.12469 0.13834 Alpha virt. eigenvalues -- 0.14814 0.14862 0.15043 0.16474 0.17032 Alpha virt. eigenvalues -- 0.17533 0.17972 0.18282 0.18883 0.19460 Alpha virt. eigenvalues -- 0.20906 0.21012 0.21520 0.22206 0.22849 Alpha virt. eigenvalues -- 0.24099 0.24172 0.25307 0.25582 0.26511 Alpha virt. eigenvalues -- 0.27478 0.28917 0.29178 0.30629 0.30794 Alpha virt. eigenvalues -- 0.34529 0.34740 0.34885 0.35977 0.36080 Alpha virt. eigenvalues -- 0.36446 0.36819 0.38652 0.40356 0.41609 Alpha virt. eigenvalues -- 0.41946 0.43527 0.43701 0.44590 0.46091 Alpha virt. eigenvalues -- 0.47092 0.48451 0.49125 0.50734 0.51368 Alpha virt. eigenvalues -- 0.53214 0.53464 0.54731 0.56021 0.56924 Alpha virt. eigenvalues -- 0.58955 0.59523 0.60214 0.60820 0.62072 Alpha virt. eigenvalues -- 0.62853 0.63468 0.64447 0.65599 0.68807 Alpha virt. eigenvalues -- 0.69459 0.70018 0.70815 0.72163 0.72569 Alpha virt. eigenvalues -- 0.72588 0.74268 0.75984 0.76094 0.78130 Alpha virt. eigenvalues -- 0.82965 0.84130 0.85625 0.88509 0.88702 Alpha virt. eigenvalues -- 0.91270 0.92024 0.93188 0.97578 0.99512 Alpha virt. eigenvalues -- 1.03151 1.03536 1.06548 1.07705 1.07866 Alpha virt. eigenvalues -- 1.09935 1.17600 1.18267 1.21341 1.23436 Alpha virt. eigenvalues -- 1.24343 1.25174 1.25881 1.28486 1.29387 Alpha virt. eigenvalues -- 1.29664 1.32962 1.33223 1.34407 1.38653 Alpha virt. eigenvalues -- 1.39070 1.39593 1.40350 1.43091 1.48029 Alpha virt. eigenvalues -- 1.51408 1.55140 1.71138 1.73630 1.76287 Alpha virt. eigenvalues -- 1.76577 1.78734 1.80748 1.82350 1.84165 Alpha virt. eigenvalues -- 1.85770 1.87285 1.87470 1.89816 1.91617 Alpha virt. eigenvalues -- 1.92608 1.95328 1.96491 1.98150 1.98377 Alpha virt. eigenvalues -- 2.00795 2.04305 2.04636 2.06974 2.10659 Alpha virt. eigenvalues -- 2.11682 2.13978 2.14458 2.14612 2.15612 Alpha virt. eigenvalues -- 2.19956 2.21501 2.22234 2.27614 2.27888 Alpha virt. eigenvalues -- 2.31426 2.31441 2.33628 2.35336 2.36725 Alpha virt. eigenvalues -- 2.37230 2.39883 2.42383 2.47774 2.51865 Alpha virt. eigenvalues -- 2.53695 2.61136 2.63145 2.70229 2.71926 Alpha virt. eigenvalues -- 2.73981 2.77613 2.80290 2.82547 2.82551 Alpha virt. eigenvalues -- 2.84530 2.85254 2.88535 2.96001 2.96823 Alpha virt. eigenvalues -- 2.99433 3.07210 3.10615 3.24708 3.25286 Alpha virt. eigenvalues -- 3.25392 3.30458 3.31920 3.34772 3.41415 Alpha virt. eigenvalues -- 3.42970 3.44622 3.45812 3.46782 3.47241 Alpha virt. eigenvalues -- 3.49262 3.50093 3.56209 3.56488 3.57794 Alpha virt. eigenvalues -- 3.58384 3.60054 3.60760 3.61995 3.64364 Alpha virt. eigenvalues -- 3.64719 3.68337 3.70078 3.70706 3.73275 Alpha virt. eigenvalues -- 3.74725 3.83277 3.85501 3.86912 4.07242 Alpha virt. eigenvalues -- 4.07837 4.21943 4.22118 4.24902 4.27504 Alpha virt. eigenvalues -- 4.36355 4.36432 4.45272 4.45396 4.47210 Alpha virt. eigenvalues -- 4.52831 6.19396 6.23002 6.25826 6.27032 Alpha virt. eigenvalues -- 6.29607 6.34626 6.34787 6.38543 6.40553 Alpha virt. eigenvalues -- 6.42344 6.86303 6.93284 7.59775 7.59900 Alpha virt. eigenvalues -- 7.60447 7.66381 7.74778 7.84826 23.81033 Alpha virt. eigenvalues -- 23.82659 23.93721 23.97060 23.97515 24.05206 Alpha virt. eigenvalues -- 48.06485 48.11686 289.80719 289.80775 289.81617 Alpha virt. eigenvalues -- 289.86854 289.99043 290.085311020.887251020.95403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.844446 0.091014 -0.257158 0.205938 -0.075841 -0.386891 2 C 0.091014 5.404944 0.157341 0.015886 0.099715 -0.075841 3 C -0.257158 0.157341 5.437540 0.051035 0.015886 0.205938 4 C 0.205938 0.015886 0.051035 5.437540 0.157341 -0.257158 5 C -0.075841 0.099715 0.015886 0.157341 5.404944 0.091014 6 C -0.386891 -0.075841 0.205938 -0.257158 0.091014 5.844446 7 Br -0.074354 -0.000419 -0.007450 0.014703 -0.055999 0.271194 8 H -0.068864 -0.027767 0.009669 -0.031743 -0.058139 0.507065 9 H -0.003583 -0.003965 -0.004457 -0.070892 0.450201 -0.029919 10 H -0.000196 -0.001769 0.012503 -0.044945 0.437743 -0.038680 11 H 0.008600 -0.013037 -0.055940 0.457473 -0.067356 0.008795 12 H 0.000262 0.013017 -0.039375 0.424370 -0.038009 -0.000464 13 H 0.008795 -0.067356 0.457473 -0.055940 -0.013037 0.008600 14 H -0.000464 -0.038009 0.424370 -0.039375 0.013017 0.000262 15 H -0.029919 0.450201 -0.070892 -0.004457 -0.003965 -0.003583 16 H -0.038680 0.437743 -0.044945 0.012503 -0.001769 -0.000196 17 H 0.507065 -0.058139 -0.031743 0.009669 -0.027767 -0.068864 18 Br 0.271194 -0.055999 0.014703 -0.007450 -0.000419 -0.074354 7 8 9 10 11 12 1 C -0.074354 -0.068864 -0.003583 -0.000196 0.008600 0.000262 2 C -0.000419 -0.027767 -0.003965 -0.001769 -0.013037 0.013017 3 C -0.007450 0.009669 -0.004457 0.012503 -0.055940 -0.039375 4 C 0.014703 -0.031743 -0.070892 -0.044945 0.457473 0.424370 5 C -0.055999 -0.058139 0.450201 0.437743 -0.067356 -0.038009 6 C 0.271194 0.507065 -0.029919 -0.038680 0.008795 -0.000464 7 Br 34.925137 -0.022360 0.004426 -0.005573 0.001276 -0.001672 8 H -0.022360 0.531192 0.005844 -0.007526 0.000308 -0.000003 9 H 0.004426 0.005844 0.552972 -0.033495 0.006692 -0.006314 10 H -0.005573 -0.007526 -0.033495 0.559778 -0.005728 -0.004291 11 H 0.001276 0.000308 0.006692 -0.005728 0.581944 -0.037668 12 H -0.001672 -0.000003 -0.006314 -0.004291 -0.037668 0.585145 13 H 0.000633 -0.000306 0.000342 -0.000006 0.007167 -0.006626 14 H 0.000162 -0.000007 -0.000051 -0.000324 -0.006626 -0.004012 15 H 0.001201 0.000566 -0.000238 -0.000018 0.000342 -0.000051 16 H -0.001145 -0.000053 -0.000018 0.000111 -0.000006 -0.000324 17 H 0.003829 0.006152 0.000566 -0.000053 -0.000306 -0.000007 18 Br -0.011271 0.003829 0.001201 -0.001145 0.000633 0.000162 13 14 15 16 17 18 1 C 0.008795 -0.000464 -0.029919 -0.038680 0.507065 0.271194 2 C -0.067356 -0.038009 0.450201 0.437743 -0.058139 -0.055999 3 C 0.457473 0.424370 -0.070892 -0.044945 -0.031743 0.014703 4 C -0.055940 -0.039375 -0.004457 0.012503 0.009669 -0.007450 5 C -0.013037 0.013017 -0.003965 -0.001769 -0.027767 -0.000419 6 C 0.008600 0.000262 -0.003583 -0.000196 -0.068864 -0.074354 7 Br 0.000633 0.000162 0.001201 -0.001145 0.003829 -0.011271 8 H -0.000306 -0.000007 0.000566 -0.000053 0.006152 0.003829 9 H 0.000342 -0.000051 -0.000238 -0.000018 0.000566 0.001201 10 H -0.000006 -0.000324 -0.000018 0.000111 -0.000053 -0.001145 11 H 0.007167 -0.006626 0.000342 -0.000006 -0.000306 0.000633 12 H -0.006626 -0.004012 -0.000051 -0.000324 -0.000007 0.000162 13 H 0.581944 -0.037668 0.006692 -0.005728 0.000308 0.001276 14 H -0.037668 0.585145 -0.006314 -0.004291 -0.000003 -0.001672 15 H 0.006692 -0.006314 0.552972 -0.033495 0.005844 0.004426 16 H -0.005728 -0.004291 -0.033495 0.559778 -0.007526 -0.005573 17 H 0.000308 -0.000003 0.005844 -0.007526 0.531192 -0.022360 18 Br 0.001276 -0.001672 0.004426 -0.005573 -0.022360 34.925137 Mulliken charges: 1 1 C -0.001365 2 C -0.327561 3 C -0.274499 4 C -0.274499 5 C -0.327561 6 C -0.001365 7 Br -0.042318 8 H 0.152144 9 H 0.130687 10 H 0.133614 11 H 0.113438 12 H 0.115860 13 H 0.113438 14 H 0.115860 15 H 0.130687 16 H 0.133614 17 H 0.152144 18 Br -0.042318 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.150779 2 C -0.063260 3 C -0.045201 4 C -0.045201 5 C -0.063260 6 C 0.150779 7 Br -0.042318 18 Br -0.042318 Electronic spatial extent (au): = 2276.0633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 3.8598 Tot= 3.8598 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.8443 YY= -74.6092 ZZ= -72.6484 XY= 1.4221 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4770 YY= 0.7581 ZZ= 2.7189 XY= 1.4221 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -63.9487 XYY= 0.0000 XXY= 0.0000 XXZ= -18.0852 XZZ= -0.0000 YZZ= 0.0000 YYZ= -21.4655 XYZ= 1.4017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1081.8551 YYYY= -179.0451 ZZZZ= -1337.0312 XXXY= 71.4737 XXXZ= 0.0000 YYYX= 73.1369 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -209.9734 XXZZ= -385.9074 YYZZ= -258.0681 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 11.9608 N-N= 9.278744891578D+02 E-N=-1.470635954227D+04 KE= 5.376270044293D+03 Symmetry A KE= 2.690288588200D+03 Symmetry B KE= 2.685981456093D+03 B after Tr= 0.002920 -0.009548 -0.016477 Rot= 0.999987 -0.002860 -0.000019 -0.004267 Ang= -0.59 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,1,B5,2,A4,3,D3,0 Br,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,2,B14,1,A13,6,D12,0 H,2,B15,1,A14,6,D13,0 H,1,B16,2,A15,3,D14,0 Br,1,B17,2,A16,3,D15,0 Variables: B1=1.53082532 B2=1.53422039 B3=1.52887844 B4=1.53422039 B5=1.52009353 B6=1.99621323 B7=1.08850675 B8=1.0941362 B9=1.09115969 B10=1.09591302 B11=1.09312805 B12=1.09591302 B13=1.09312805 B14=1.0941362 B15=1.09115969 B16=1.08850675 B17=1.99621323 A1=111.49642956 A2=110.7825323 A3=110.7825323 A4=111.41548091 A5=111.79409697 A6=110.31168387 A7=108.9583142 A8=108.88509878 A9=109.58383251 A10=110.77689129 A11=109.77849698 A12=109.23226415 A13=108.9583142 A14=108.88509878 A15=111.11878144 A16=108.31164654 D1=55.83166 D2=-55.96975111 D3=-55.12241481 D4=175.88492213 D5=-69.37461855 D6=65.98400743 D7=-177.88236906 D8=65.30723733 D9=-177.35685745 D10=-65.33044771 D11=178.12435214 D12=65.98400743 D13=-177.88236906 D14=68.32736004 D15=-178.48103775 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C6H10Br2\ESSELMAN\10-Se p-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H10Br2 R,R-1,2-dibromocyc lohexane\\0,1\C,0.0208912993,0.0074631751,0.0123919305\C,0.012481694,- 0.0057577664,1.5431370568\C,1.4367721215,0.0062317495,2.1132995277\C,2 .224624425,1.2029399758,1.5797759092\C,2.2383859151,1.2053903955,0.045 6191929\C,0.8193299325,1.1826295637,-0.5281300725\Br,0.9486757069,1.13 74212055,-2.5196353131\H,0.2995701989,2.1174456871,-0.3261014114\H,2.7 82950659,0.3288546303,-0.3180679115\H,2.7606897245,2.082961279,-0.3386 951832\H,1.7753643989,2.1322076864,1.9480859655\H,3.2533408808,1.18572 10835,1.9490656251\H,1.9520600753,-0.9225894289,1.8434942463\H,1.38739 4531,0.0300736945,3.2050514896\H,-0.5345229783,0.8707614981,1.90318411 67\H,-0.5377890979,-0.8835177844,1.8857284621\H,0.4091833125,-0.928242 0355,-0.3857688618\Br,-1.8705592203,0.0407548076,-0.6249257669\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-5383.0322041\RMSD=8.613e-09\RMSF=2.90 6e-05\Dipole=0.8455149,0.005718,1.2613944\Quadrupole=-1.2323374,0.6772 026,0.5551348,-0.7152605,2.1842625,0.485534\PG=C02 [X(C6H10Br2)]\\@ The archive entry for this job was punched. ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 23 minutes 15.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 29.3 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 16:08:23 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-1704971/273839/Gau-216671.chk" ----------------------------------- C6H10Br2 R,R-1,2-dibromocyclohexane ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0208912993,0.0074631751,0.0123919305 C,0,0.012481694,-0.0057577664,1.5431370568 C,0,1.4367721215,0.0062317495,2.1132995277 C,0,2.224624425,1.2029399758,1.5797759092 C,0,2.2383859151,1.2053903955,0.0456191929 C,0,0.8193299325,1.1826295637,-0.5281300725 Br,0,0.9486757069,1.1374212055,-2.5196353131 H,0,0.2995701989,2.1174456871,-0.3261014114 H,0,2.782950659,0.3288546303,-0.3180679115 H,0,2.7606897245,2.082961279,-0.3386951832 H,0,1.7753643989,2.1322076864,1.9480859655 H,0,3.2533408808,1.1857210835,1.9490656251 H,0,1.9520600753,-0.9225894289,1.8434942463 H,0,1.387394531,0.0300736945,3.2050514896 H,0,-0.5345229783,0.8707614981,1.9031841167 H,0,-0.5377890979,-0.8835177844,1.8857284621 H,0,0.4091833125,-0.9282420355,-0.3857688618 Br,0,-1.8705592203,0.0407548076,-0.6249257669 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5201 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.9962 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5342 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0912 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5289 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0959 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0931 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5342 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.0959 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.0931 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5308 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.0912 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.9962 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.4155 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.1188 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 108.3116 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 110.3117 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 111.7941 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 103.6242 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.4964 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 108.9583 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 108.8851 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 109.6071 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 110.9634 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 106.7978 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.7825 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 109.7785 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 109.2323 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 109.5838 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 110.7769 calculate D2E/DX2 analytically ! ! A18 A(13,3,14) 106.5951 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.7825 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 109.5838 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 110.7769 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 109.7785 calculate D2E/DX2 analytically ! ! A23 A(5,4,12) 109.2323 calculate D2E/DX2 analytically ! ! A24 A(11,4,12) 106.5951 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.4964 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 109.6071 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 110.9634 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 108.9583 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 108.8851 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 106.7978 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.4155 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 111.7941 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 110.3117 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 108.3116 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 111.1188 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 103.6242 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.1224 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 65.984 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -177.8824 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 68.3274 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,15) -170.5662 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,16) -54.4326 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) -178.481 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,15) -57.3746 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,16) 58.759 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.5332 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 175.8849 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -69.3746 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,5) -69.3746 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,7) 51.9771 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,8) 166.7176 calculate D2E/DX2 analytically ! ! D16 D(18,1,6,5) 175.8849 calculate D2E/DX2 analytically ! ! D17 D(18,1,6,7) -62.7633 calculate D2E/DX2 analytically ! ! D18 D(18,1,6,8) 51.9771 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.8317 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -65.3304 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 178.1244 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) -64.8958 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,13) 173.9421 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) 57.3969 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,4) 177.3935 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,13) 56.2314 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,14) -60.3138 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -55.9698 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,11) 65.3072 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) -177.3569 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,5) 65.3072 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,11) -173.4158 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,12) -56.0799 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,5) -177.3569 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,11) -56.0799 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,12) 61.256 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 55.8317 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -64.8958 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) 177.3935 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,6) -65.3304 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,9) 173.9421 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,10) 56.2314 calculate D2E/DX2 analytically ! ! D43 D(12,4,5,6) 178.1244 calculate D2E/DX2 analytically ! ! D44 D(12,4,5,9) 57.3969 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,10) -60.3138 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -55.1224 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -178.481 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 68.3274 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 65.984 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -57.3746 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -170.5662 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) -177.8824 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 58.759 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -54.4326 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 0.020891 0.007463 0.012392 2 6 0 0.012482 -0.005758 1.543137 3 6 0 1.436772 0.006232 2.113300 4 6 0 2.224624 1.202940 1.579776 5 6 0 2.238386 1.205390 0.045619 6 6 0 0.819330 1.182630 -0.528130 7 35 0 0.948676 1.137421 -2.519635 8 1 0 0.299570 2.117446 -0.326101 9 1 0 2.782951 0.328855 -0.318068 10 1 0 2.760690 2.082961 -0.338695 11 1 0 1.775364 2.132208 1.948086 12 1 0 3.253341 1.185721 1.949066 13 1 0 1.952060 -0.922589 1.843494 14 1 0 1.387395 0.030074 3.205051 15 1 0 -0.534523 0.870761 1.903184 16 1 0 -0.537789 -0.883518 1.885728 17 1 0 0.409183 -0.928242 -0.385769 18 35 0 -1.870559 0.040755 -0.624926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530825 0.000000 3 C 2.533482 1.534220 0.000000 4 C 2.956738 2.521085 1.528878 0.000000 5 C 2.520598 2.943482 2.521085 1.534220 0.000000 6 C 1.520094 2.520598 2.956738 2.533482 1.530825 7 Br 2.923825 4.323128 4.793945 4.293892 2.872021 8 H 2.155056 2.843319 3.420691 2.859112 2.174633 9 H 2.800262 3.354333 2.797826 2.162768 1.094136 10 H 3.455061 3.931499 3.475319 2.177690 1.091160 11 H 3.367436 2.800471 2.159100 1.095913 2.166278 12 H 3.948130 3.476718 2.172116 1.093128 2.157227 13 H 2.819104 2.166278 1.095913 2.159100 2.800471 14 H 3.472883 2.157227 1.093128 2.172116 3.476718 15 H 2.151480 1.094136 2.162768 2.797826 3.354333 16 H 2.148339 1.091160 2.177690 3.475319 3.931499 17 H 1.088507 2.174633 2.859112 3.420691 2.843319 18 Br 1.996213 2.872021 4.293892 4.793945 4.323128 6 7 8 9 10 6 C 0.000000 7 Br 1.996213 0.000000 8 H 1.088507 2.488650 0.000000 9 H 2.151480 2.977456 3.060441 0.000000 10 H 2.148339 2.988970 2.461393 1.754369 0.000000 11 H 2.819104 4.651188 2.711109 3.066393 2.490514 12 H 3.472883 5.028231 3.843079 2.468883 2.506311 13 H 3.367436 4.928217 4.084077 2.632269 3.801206 14 H 3.948130 5.847284 4.243763 3.801213 4.319540 15 H 2.800262 4.672507 2.686940 4.029051 4.165799 16 H 3.455061 5.069616 3.820883 4.165799 4.962663 17 H 2.155056 3.018510 3.048244 2.686940 3.820883 18 Br 2.923825 3.569410 3.018510 4.672507 5.069616 11 12 13 14 15 11 H 0.000000 12 H 1.755065 0.000000 13 H 3.061690 2.479809 0.000000 14 H 2.479809 2.528790 1.755065 0.000000 15 H 2.632269 3.801213 3.066393 2.468883 0.000000 16 H 3.801206 4.319540 2.490514 2.506311 1.754369 17 H 4.084077 4.243763 2.711109 3.843079 3.060441 18 Br 4.928217 5.847284 4.651188 5.028231 2.977456 16 17 18 16 H 0.000000 17 H 2.461393 0.000000 18 Br 2.988970 2.488650 0.000000 Stoichiometry C6H10Br2 Framework group C2[X(C6H10Br2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713616 -0.261578 0.417043 2 6 0 -1.463120 0.159068 1.683822 3 6 0 -0.713616 -0.274079 2.950495 4 6 0 0.713616 0.274079 2.950495 5 6 0 1.463120 -0.159068 1.683822 6 6 0 0.713616 0.261578 0.417043 7 35 0 1.741663 -0.389590 -1.165349 8 1 0 0.719415 1.343648 0.298984 9 1 0 1.582439 -1.246676 1.681631 10 1 0 2.466781 0.268324 1.658707 11 1 0 0.686945 1.368062 3.009789 12 1 0 1.262288 -0.072967 3.829954 13 1 0 -0.686945 -1.368062 3.009789 14 1 0 -1.262288 0.072967 3.829954 15 1 0 -1.582439 1.246676 1.681631 16 1 0 -2.466781 -0.268324 1.658707 17 1 0 -0.719415 -1.343648 0.298984 18 35 0 -1.741663 0.389590 -1.165349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8906895 0.8206480 0.4419519 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted cartesian basis functions of B symmetry. There are 164 symmetry adapted basis functions of A symmetry. There are 164 symmetry adapted basis functions of B symmetry. 328 basis functions, 532 primitive gaussians, 348 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 927.8744891578 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 1.37D-05 NBF= 164 164 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 164 164 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273839/Gau-216671.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) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (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. SCF Done: E(RB3LYP) = -5383.03220413 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 328 NBasis= 328 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 328 NOA= 58 NOB= 58 NVA= 270 NVB= 270 **** Warning!!: The largest alpha MO coefficient is 0.59389525D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2183619912. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 5.22D-14 3.33D-09 XBig12= 1.10D+02 4.68D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 5.22D-14 3.33D-09 XBig12= 2.37D+01 7.87D-01. 30 vectors produced by pass 2 Test12= 5.22D-14 3.33D-09 XBig12= 1.65D+00 1.25D-01. 30 vectors produced by pass 3 Test12= 5.22D-14 3.33D-09 XBig12= 3.22D-02 1.86D-02. 30 vectors produced by pass 4 Test12= 5.22D-14 3.33D-09 XBig12= 4.20D-04 2.63D-03. 30 vectors produced by pass 5 Test12= 5.22D-14 3.33D-09 XBig12= 1.62D-06 1.42D-04. 18 vectors produced by pass 6 Test12= 5.22D-14 3.33D-09 XBig12= 3.43D-09 6.32D-06. 3 vectors produced by pass 7 Test12= 5.22D-14 3.33D-09 XBig12= 6.23D-12 2.86D-07. 2 vectors produced by pass 8 Test12= 5.22D-14 3.33D-09 XBig12= 1.65D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 203 with 30 vectors. Isotropic polarizability for W= 0.000000 113.18 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) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80526-482.80526 -62.45967 -62.45967 -56.27947 Alpha occ. eigenvalues -- -56.27947 -56.27560 -56.27560 -56.27551 -56.27551 Alpha occ. eigenvalues -- -10.24722 -10.24698 -10.19261 -10.19260 -10.18736 Alpha occ. eigenvalues -- -10.18712 -8.67813 -8.67813 -6.50910 -6.50910 Alpha occ. eigenvalues -- -6.49675 -6.49675 -6.49646 -6.49646 -2.61937 Alpha occ. eigenvalues -- -2.61934 -2.61594 -2.61590 -2.61572 -2.61568 Alpha occ. eigenvalues -- -2.60589 -2.60588 -2.60586 -2.60585 -0.88099 Alpha occ. eigenvalues -- -0.80522 -0.80070 -0.74467 -0.72212 -0.63593 Alpha occ. eigenvalues -- -0.61956 -0.58635 -0.49943 -0.47603 -0.47164 Alpha occ. eigenvalues -- -0.45273 -0.42509 -0.40682 -0.40213 -0.37859 Alpha occ. eigenvalues -- -0.37715 -0.34889 -0.33656 -0.33265 -0.29090 Alpha occ. eigenvalues -- -0.28586 -0.28029 -0.26983 Alpha virt. eigenvalues -- -0.04118 -0.01254 0.00034 0.00720 0.01246 Alpha virt. eigenvalues -- 0.01466 0.04198 0.04433 0.04721 0.04856 Alpha virt. eigenvalues -- 0.04907 0.06477 0.06662 0.07143 0.07617 Alpha virt. eigenvalues -- 0.07632 0.08352 0.08811 0.10405 0.10639 Alpha virt. eigenvalues -- 0.11244 0.11748 0.11966 0.12469 0.13834 Alpha virt. eigenvalues -- 0.14814 0.14862 0.15043 0.16474 0.17032 Alpha virt. eigenvalues -- 0.17533 0.17972 0.18282 0.18883 0.19460 Alpha virt. eigenvalues -- 0.20906 0.21012 0.21520 0.22206 0.22849 Alpha virt. eigenvalues -- 0.24099 0.24172 0.25307 0.25582 0.26511 Alpha virt. eigenvalues -- 0.27478 0.28917 0.29178 0.30629 0.30794 Alpha virt. eigenvalues -- 0.34529 0.34740 0.34885 0.35977 0.36080 Alpha virt. eigenvalues -- 0.36446 0.36819 0.38652 0.40355 0.41609 Alpha virt. eigenvalues -- 0.41946 0.43527 0.43701 0.44590 0.46091 Alpha virt. eigenvalues -- 0.47092 0.48451 0.49125 0.50734 0.51368 Alpha virt. eigenvalues -- 0.53214 0.53464 0.54731 0.56021 0.56924 Alpha virt. eigenvalues -- 0.58955 0.59523 0.60214 0.60820 0.62072 Alpha virt. eigenvalues -- 0.62853 0.63468 0.64447 0.65599 0.68807 Alpha virt. eigenvalues -- 0.69459 0.70018 0.70815 0.72163 0.72569 Alpha virt. eigenvalues -- 0.72588 0.74268 0.75984 0.76094 0.78130 Alpha virt. eigenvalues -- 0.82965 0.84130 0.85625 0.88509 0.88702 Alpha virt. eigenvalues -- 0.91270 0.92024 0.93188 0.97578 0.99512 Alpha virt. eigenvalues -- 1.03151 1.03536 1.06548 1.07705 1.07866 Alpha virt. eigenvalues -- 1.09935 1.17600 1.18267 1.21341 1.23436 Alpha virt. eigenvalues -- 1.24343 1.25174 1.25881 1.28486 1.29387 Alpha virt. eigenvalues -- 1.29664 1.32962 1.33223 1.34407 1.38653 Alpha virt. eigenvalues -- 1.39070 1.39593 1.40350 1.43091 1.48029 Alpha virt. eigenvalues -- 1.51408 1.55140 1.71138 1.73630 1.76287 Alpha virt. eigenvalues -- 1.76577 1.78734 1.80748 1.82350 1.84165 Alpha virt. eigenvalues -- 1.85770 1.87285 1.87470 1.89816 1.91617 Alpha virt. eigenvalues -- 1.92608 1.95328 1.96491 1.98150 1.98377 Alpha virt. eigenvalues -- 2.00795 2.04305 2.04636 2.06974 2.10659 Alpha virt. eigenvalues -- 2.11682 2.13978 2.14458 2.14612 2.15612 Alpha virt. eigenvalues -- 2.19956 2.21501 2.22234 2.27614 2.27888 Alpha virt. eigenvalues -- 2.31426 2.31441 2.33628 2.35336 2.36725 Alpha virt. eigenvalues -- 2.37230 2.39883 2.42383 2.47774 2.51865 Alpha virt. eigenvalues -- 2.53695 2.61136 2.63145 2.70229 2.71926 Alpha virt. eigenvalues -- 2.73981 2.77613 2.80290 2.82547 2.82551 Alpha virt. eigenvalues -- 2.84530 2.85254 2.88535 2.96001 2.96823 Alpha virt. eigenvalues -- 2.99433 3.07210 3.10615 3.24708 3.25286 Alpha virt. eigenvalues -- 3.25392 3.30458 3.31920 3.34772 3.41415 Alpha virt. eigenvalues -- 3.42970 3.44622 3.45812 3.46782 3.47241 Alpha virt. eigenvalues -- 3.49262 3.50093 3.56209 3.56488 3.57794 Alpha virt. eigenvalues -- 3.58384 3.60054 3.60760 3.61995 3.64364 Alpha virt. eigenvalues -- 3.64719 3.68337 3.70078 3.70706 3.73275 Alpha virt. eigenvalues -- 3.74725 3.83277 3.85501 3.86912 4.07242 Alpha virt. eigenvalues -- 4.07837 4.21943 4.22118 4.24902 4.27504 Alpha virt. eigenvalues -- 4.36355 4.36432 4.45272 4.45396 4.47210 Alpha virt. eigenvalues -- 4.52831 6.19396 6.23002 6.25826 6.27032 Alpha virt. eigenvalues -- 6.29607 6.34626 6.34787 6.38543 6.40553 Alpha virt. eigenvalues -- 6.42344 6.86303 6.93284 7.59775 7.59900 Alpha virt. eigenvalues -- 7.60447 7.66381 7.74777 7.84826 23.81033 Alpha virt. eigenvalues -- 23.82659 23.93721 23.97060 23.97515 24.05206 Alpha virt. eigenvalues -- 48.06485 48.11686 289.80719 289.80775 289.81617 Alpha virt. eigenvalues -- 289.86854 289.99043 290.085311020.887251020.95403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.844445 0.091014 -0.257158 0.205938 -0.075841 -0.386890 2 C 0.091014 5.404944 0.157341 0.015886 0.099716 -0.075841 3 C -0.257158 0.157341 5.437541 0.051035 0.015886 0.205938 4 C 0.205938 0.015886 0.051035 5.437541 0.157341 -0.257158 5 C -0.075841 0.099716 0.015886 0.157341 5.404944 0.091014 6 C -0.386890 -0.075841 0.205938 -0.257158 0.091014 5.844445 7 Br -0.074354 -0.000419 -0.007450 0.014703 -0.055999 0.271194 8 H -0.068864 -0.027767 0.009669 -0.031743 -0.058139 0.507065 9 H -0.003583 -0.003965 -0.004457 -0.070892 0.450201 -0.029919 10 H -0.000196 -0.001769 0.012503 -0.044945 0.437743 -0.038680 11 H 0.008600 -0.013037 -0.055940 0.457473 -0.067356 0.008795 12 H 0.000262 0.013017 -0.039375 0.424370 -0.038009 -0.000464 13 H 0.008795 -0.067356 0.457473 -0.055940 -0.013037 0.008600 14 H -0.000464 -0.038009 0.424370 -0.039375 0.013017 0.000262 15 H -0.029919 0.450201 -0.070892 -0.004457 -0.003965 -0.003583 16 H -0.038680 0.437743 -0.044945 0.012503 -0.001769 -0.000196 17 H 0.507065 -0.058139 -0.031743 0.009669 -0.027767 -0.068864 18 Br 0.271194 -0.055999 0.014703 -0.007450 -0.000419 -0.074354 7 8 9 10 11 12 1 C -0.074354 -0.068864 -0.003583 -0.000196 0.008600 0.000262 2 C -0.000419 -0.027767 -0.003965 -0.001769 -0.013037 0.013017 3 C -0.007450 0.009669 -0.004457 0.012503 -0.055940 -0.039375 4 C 0.014703 -0.031743 -0.070892 -0.044945 0.457473 0.424370 5 C -0.055999 -0.058139 0.450201 0.437743 -0.067356 -0.038009 6 C 0.271194 0.507065 -0.029919 -0.038680 0.008795 -0.000464 7 Br 34.925137 -0.022360 0.004426 -0.005573 0.001276 -0.001672 8 H -0.022360 0.531192 0.005844 -0.007526 0.000308 -0.000003 9 H 0.004426 0.005844 0.552972 -0.033495 0.006692 -0.006314 10 H -0.005573 -0.007526 -0.033495 0.559778 -0.005728 -0.004291 11 H 0.001276 0.000308 0.006692 -0.005728 0.581943 -0.037668 12 H -0.001672 -0.000003 -0.006314 -0.004291 -0.037668 0.585145 13 H 0.000633 -0.000306 0.000342 -0.000006 0.007167 -0.006626 14 H 0.000162 -0.000007 -0.000051 -0.000324 -0.006626 -0.004012 15 H 0.001201 0.000566 -0.000238 -0.000018 0.000342 -0.000051 16 H -0.001145 -0.000053 -0.000018 0.000111 -0.000006 -0.000324 17 H 0.003829 0.006152 0.000566 -0.000053 -0.000306 -0.000007 18 Br -0.011271 0.003829 0.001201 -0.001145 0.000633 0.000162 13 14 15 16 17 18 1 C 0.008795 -0.000464 -0.029919 -0.038680 0.507065 0.271194 2 C -0.067356 -0.038009 0.450201 0.437743 -0.058139 -0.055999 3 C 0.457473 0.424370 -0.070892 -0.044945 -0.031743 0.014703 4 C -0.055940 -0.039375 -0.004457 0.012503 0.009669 -0.007450 5 C -0.013037 0.013017 -0.003965 -0.001769 -0.027767 -0.000419 6 C 0.008600 0.000262 -0.003583 -0.000196 -0.068864 -0.074354 7 Br 0.000633 0.000162 0.001201 -0.001145 0.003829 -0.011271 8 H -0.000306 -0.000007 0.000566 -0.000053 0.006152 0.003829 9 H 0.000342 -0.000051 -0.000238 -0.000018 0.000566 0.001201 10 H -0.000006 -0.000324 -0.000018 0.000111 -0.000053 -0.001145 11 H 0.007167 -0.006626 0.000342 -0.000006 -0.000306 0.000633 12 H -0.006626 -0.004012 -0.000051 -0.000324 -0.000007 0.000162 13 H 0.581943 -0.037668 0.006692 -0.005728 0.000308 0.001276 14 H -0.037668 0.585145 -0.006314 -0.004291 -0.000003 -0.001672 15 H 0.006692 -0.006314 0.552972 -0.033495 0.005844 0.004426 16 H -0.005728 -0.004291 -0.033495 0.559778 -0.007526 -0.005573 17 H 0.000308 -0.000003 0.005844 -0.007526 0.531192 -0.022360 18 Br 0.001276 -0.001672 0.004426 -0.005573 -0.022360 34.925137 Mulliken charges: 1 1 C -0.001365 2 C -0.327561 3 C -0.274499 4 C -0.274499 5 C -0.327561 6 C -0.001365 7 Br -0.042318 8 H 0.152144 9 H 0.130687 10 H 0.133614 11 H 0.113438 12 H 0.115860 13 H 0.113438 14 H 0.115860 15 H 0.130687 16 H 0.133614 17 H 0.152144 18 Br -0.042318 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.150779 2 C -0.063260 3 C -0.045201 4 C -0.045201 5 C -0.063260 6 C 0.150779 7 Br -0.042318 18 Br -0.042318 APT charges: 1 1 C 0.303309 2 C 0.020591 3 C 0.106889 4 C 0.106889 5 C 0.020591 6 C 0.303309 7 Br -0.297849 8 H -0.026543 9 H -0.008148 10 H -0.020386 11 H -0.032643 12 H -0.045219 13 H -0.032643 14 H -0.045219 15 H -0.008148 16 H -0.020386 17 H -0.026543 18 Br -0.297849 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.276766 2 C -0.007943 3 C 0.029027 4 C 0.029027 5 C -0.007943 6 C 0.276766 7 Br -0.297849 18 Br -0.297849 Electronic spatial extent (au): = 2276.0632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 3.8598 Tot= 3.8598 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.8443 YY= -74.6092 ZZ= -72.6484 XY= 1.4221 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4770 YY= 0.7581 ZZ= 2.7189 XY= 1.4221 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -63.9486 XYY= 0.0000 XXY= -0.0000 XXZ= -18.0852 XZZ= -0.0000 YZZ= 0.0000 YYZ= -21.4655 XYZ= 1.4017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1081.8550 YYYY= -179.0451 ZZZZ= -1337.0310 XXXY= 71.4737 XXXZ= 0.0000 YYYX= 73.1369 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -209.9734 XXZZ= -385.9073 YYZZ= -258.0681 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 11.9608 N-N= 9.278744891578D+02 E-N=-1.470635954768D+04 KE= 5.376270043847D+03 Symmetry A KE= 2.690288587949D+03 Symmetry B KE= 2.685981455898D+03 Exact polarizability: 117.672 -5.615 89.724 0.000 -0.000 132.137 Approx polarizability: 166.348 -8.405 151.301 -0.000 0.000 188.432 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 --- -2.5597 -2.0973 -0.0129 -0.0115 -0.0042 9.4482 Low frequencies --- 82.0986 115.5933 159.0274 Diagonal vibrational polarizability: 4.8143748 1.3431419 5.9778905 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 B Frequencies -- 82.0986 115.5933 159.0272 Red. masses -- 3.5785 15.6641 2.9136 Frc consts -- 0.0142 0.1233 0.0434 IR Inten -- 0.0747 0.0004 0.4917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.05 -0.03 0.05 -0.09 -0.02 -0.13 -0.01 2 6 0.03 0.21 0.02 0.05 0.18 -0.07 -0.06 -0.14 -0.02 3 6 -0.05 0.13 0.04 -0.04 0.11 -0.05 -0.05 0.14 0.06 4 6 0.05 -0.13 0.04 0.04 -0.11 -0.05 -0.05 0.14 -0.06 5 6 -0.03 -0.21 0.02 -0.05 -0.18 -0.07 -0.06 -0.14 0.02 6 6 0.01 -0.05 0.05 0.03 -0.05 -0.09 -0.02 -0.13 0.01 7 35 -0.04 0.07 -0.02 0.29 -0.01 0.04 0.02 0.02 -0.04 8 1 0.08 -0.03 0.15 0.11 -0.05 -0.04 -0.03 -0.13 0.06 9 1 -0.19 -0.23 -0.03 -0.22 -0.20 -0.11 -0.22 -0.16 0.15 10 1 0.04 -0.36 0.03 0.01 -0.34 -0.07 -0.00 -0.28 -0.00 11 1 0.26 -0.13 0.08 0.21 -0.11 -0.01 -0.03 0.15 -0.31 12 1 -0.01 -0.27 0.03 0.00 -0.23 -0.07 -0.05 0.33 0.02 13 1 -0.26 0.13 0.08 -0.21 0.11 -0.01 -0.03 0.15 0.31 14 1 0.01 0.27 0.03 -0.00 0.23 -0.07 -0.05 0.33 -0.02 15 1 0.19 0.23 -0.03 0.22 0.20 -0.11 -0.22 -0.16 -0.15 16 1 -0.04 0.36 0.03 -0.01 0.34 -0.07 -0.00 -0.28 0.00 17 1 -0.08 0.03 0.15 -0.11 0.05 -0.04 -0.03 -0.13 -0.06 18 35 0.04 -0.07 -0.02 -0.29 0.01 0.04 0.02 0.02 0.04 4 5 6 B A B Frequencies -- 215.5051 298.4597 299.1843 Red. masses -- 5.7387 6.6923 3.3153 Frc consts -- 0.1570 0.3512 0.1748 IR Inten -- 1.4298 7.1344 2.4182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.01 0.02 -0.03 -0.13 0.22 0.13 -0.06 2 6 0.05 -0.13 0.07 0.00 0.05 -0.23 0.05 -0.08 -0.12 3 6 0.23 0.04 0.06 -0.01 0.03 -0.28 -0.02 0.02 -0.04 4 6 0.23 0.04 -0.06 0.01 -0.03 -0.28 -0.02 0.02 0.04 5 6 0.05 -0.13 -0.07 -0.00 -0.05 -0.23 0.05 -0.08 0.12 6 6 -0.04 -0.06 0.01 -0.02 0.03 -0.13 0.22 0.13 0.06 7 35 -0.04 0.03 0.12 -0.05 0.02 0.11 -0.04 -0.01 0.00 8 1 -0.06 -0.04 0.11 -0.08 0.04 -0.06 0.35 0.13 0.15 9 1 -0.11 -0.15 -0.05 -0.07 -0.06 -0.28 -0.18 -0.11 0.08 10 1 0.11 -0.27 -0.22 0.03 -0.11 -0.24 0.14 -0.29 0.24 11 1 0.27 0.05 -0.19 0.04 -0.02 -0.32 -0.01 0.03 -0.04 12 1 0.27 0.12 -0.06 -0.03 -0.01 -0.24 -0.10 0.07 0.11 13 1 0.27 0.05 0.19 -0.04 0.02 -0.32 -0.01 0.03 0.04 14 1 0.27 0.12 0.06 0.03 0.01 -0.24 -0.10 0.07 -0.11 15 1 -0.11 -0.15 0.05 0.07 0.06 -0.28 -0.18 -0.11 -0.08 16 1 0.11 -0.27 0.22 -0.03 0.11 -0.24 0.14 -0.29 -0.24 17 1 -0.06 -0.04 -0.11 0.08 -0.04 -0.06 0.35 0.13 -0.15 18 35 -0.04 0.03 -0.12 0.05 -0.02 0.11 -0.04 -0.01 -0.00 7 8 9 A B A Frequencies -- 322.0633 334.2561 444.4489 Red. masses -- 1.7149 3.0192 2.8778 Frc consts -- 0.1048 0.1987 0.3349 IR Inten -- 0.1421 0.4726 1.0277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.03 -0.04 0.20 0.05 0.06 -0.08 -0.10 2 6 0.02 0.08 0.04 -0.12 -0.04 0.12 0.22 -0.03 -0.02 3 6 0.05 -0.12 -0.05 0.00 -0.02 0.07 0.03 -0.04 0.10 4 6 -0.05 0.12 -0.05 0.00 -0.02 -0.07 -0.03 0.04 0.10 5 6 -0.02 -0.08 0.04 -0.12 -0.04 -0.12 -0.22 0.03 -0.02 6 6 0.02 -0.05 0.03 -0.04 0.20 -0.05 -0.06 0.08 -0.10 7 35 0.00 0.01 -0.00 0.03 -0.02 -0.01 -0.01 -0.00 0.00 8 1 0.09 -0.05 0.07 0.09 0.20 -0.06 -0.13 0.07 -0.14 9 1 -0.17 -0.10 0.15 -0.40 -0.08 -0.25 -0.50 -0.01 -0.04 10 1 0.03 -0.21 0.03 -0.01 -0.31 -0.08 -0.11 -0.25 -0.02 11 1 -0.24 0.13 -0.32 0.02 -0.02 -0.08 -0.06 0.04 0.17 12 1 -0.02 0.41 0.05 0.08 -0.02 -0.12 0.11 -0.01 -0.01 13 1 0.24 -0.13 -0.32 0.02 -0.02 0.08 0.06 -0.04 0.17 14 1 0.02 -0.41 0.05 0.08 -0.02 0.12 -0.11 0.01 -0.01 15 1 0.17 0.10 0.15 -0.40 -0.08 0.25 0.50 0.01 -0.04 16 1 -0.03 0.21 0.03 -0.01 -0.31 0.08 0.11 0.25 -0.02 17 1 -0.09 0.05 0.07 0.09 0.20 0.06 0.13 -0.07 -0.14 18 35 -0.00 -0.01 -0.00 0.03 -0.02 0.01 0.01 0.00 0.00 10 11 12 B A B Frequencies -- 497.6406 677.1466 691.3360 Red. masses -- 2.1123 3.4553 2.6584 Frc consts -- 0.3082 0.9335 0.7486 IR Inten -- 3.9012 30.3111 24.6568 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.05 -0.08 0.23 -0.20 0.14 -0.10 0.17 2 6 0.06 -0.01 0.07 0.05 0.01 0.01 -0.04 0.04 0.06 3 6 -0.09 -0.06 0.14 0.02 -0.00 0.07 -0.04 0.04 0.01 4 6 -0.09 -0.06 -0.14 -0.02 0.00 0.07 -0.04 0.04 -0.01 5 6 0.06 -0.01 -0.07 -0.05 -0.01 0.01 -0.04 0.04 -0.06 6 6 0.08 -0.01 -0.05 0.08 -0.23 -0.20 0.14 -0.10 -0.17 7 35 -0.01 0.00 0.02 -0.01 0.02 0.02 -0.01 0.01 0.01 8 1 0.07 -0.00 -0.02 0.29 -0.23 -0.18 0.06 -0.11 -0.26 9 1 0.27 0.02 -0.12 0.27 0.03 0.20 -0.23 0.01 0.04 10 1 -0.02 0.20 0.06 -0.16 0.26 -0.02 0.05 -0.17 0.04 11 1 -0.28 -0.05 -0.39 -0.02 0.00 0.10 0.14 0.02 0.32 12 1 0.02 0.28 -0.08 0.06 -0.02 0.01 -0.03 -0.33 -0.16 13 1 -0.28 -0.05 0.39 0.02 -0.00 0.10 0.14 0.02 -0.32 14 1 0.02 0.28 0.08 -0.06 0.02 0.01 -0.03 -0.33 0.16 15 1 0.27 0.02 0.12 -0.27 -0.03 0.20 -0.23 0.01 -0.04 16 1 -0.02 0.20 -0.06 0.16 -0.26 -0.02 0.05 -0.17 -0.04 17 1 0.07 -0.00 0.02 -0.29 0.23 -0.18 0.06 -0.11 0.26 18 35 -0.01 0.00 -0.02 0.01 -0.02 0.02 -0.01 0.01 -0.01 13 14 15 A A B Frequencies -- 812.0668 845.7163 878.8743 Red. masses -- 1.9820 2.0236 1.5207 Frc consts -- 0.7701 0.8527 0.6920 IR Inten -- 6.6919 3.9861 0.0792 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 0.07 0.04 -0.05 -0.06 0.03 0.00 -0.09 2 6 0.14 0.05 0.00 -0.06 0.07 -0.05 -0.05 -0.03 0.03 3 6 0.06 0.07 -0.03 -0.09 0.00 0.14 -0.02 0.05 0.09 4 6 -0.06 -0.07 -0.03 0.09 -0.00 0.14 -0.02 0.05 -0.09 5 6 -0.14 -0.05 0.00 0.06 -0.07 -0.05 -0.05 -0.03 -0.03 6 6 -0.10 -0.02 0.07 -0.04 0.05 -0.06 0.03 0.00 0.09 7 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 1 -0.07 -0.01 0.16 -0.09 0.06 -0.02 0.14 0.02 0.25 9 1 0.31 0.01 -0.07 0.20 -0.05 -0.23 0.22 0.00 0.05 10 1 -0.32 0.39 0.01 0.01 0.06 -0.15 -0.16 0.23 0.03 11 1 -0.03 -0.05 -0.23 0.00 0.02 -0.27 0.33 0.04 0.12 12 1 -0.00 0.08 -0.01 0.19 0.39 0.23 0.01 -0.29 -0.24 13 1 0.03 0.05 -0.23 -0.00 -0.02 -0.27 0.33 0.04 -0.12 14 1 0.00 -0.08 -0.01 -0.19 -0.39 0.23 0.01 -0.29 0.24 15 1 -0.31 -0.01 -0.07 -0.20 0.05 -0.23 0.22 0.00 -0.05 16 1 0.32 -0.39 0.01 -0.01 -0.06 -0.15 -0.16 0.23 -0.03 17 1 0.07 0.01 0.16 0.09 -0.06 -0.02 0.14 0.02 -0.25 18 35 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 17 18 A B B Frequencies -- 904.5640 939.8977 986.2748 Red. masses -- 2.4721 2.4176 2.0649 Frc consts -- 1.1918 1.2583 1.1835 IR Inten -- 6.9025 0.2400 21.2904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.11 -0.12 -0.06 0.04 0.06 0.01 0.03 0.12 2 6 -0.02 0.02 0.11 0.13 -0.11 0.09 -0.12 -0.07 -0.06 3 6 0.09 0.10 -0.02 -0.09 0.08 -0.07 0.07 -0.01 -0.06 4 6 -0.09 -0.10 -0.02 -0.09 0.08 0.07 0.07 -0.01 0.06 5 6 0.02 -0.02 0.11 0.13 -0.11 -0.09 -0.12 -0.07 0.06 6 6 0.08 0.11 -0.12 -0.06 0.04 -0.06 0.01 0.03 -0.12 7 35 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 1 -0.04 0.11 -0.17 -0.03 0.05 0.01 0.18 0.02 -0.16 9 1 0.04 -0.02 -0.12 0.23 -0.09 -0.19 0.30 -0.02 -0.05 10 1 0.02 0.01 0.48 0.08 0.02 -0.15 -0.27 0.30 0.11 11 1 -0.08 -0.09 -0.22 0.22 0.08 0.08 0.21 0.01 -0.21 12 1 -0.24 0.07 0.14 -0.43 -0.12 0.21 0.00 0.12 0.16 13 1 0.08 0.09 -0.22 0.22 0.08 -0.08 0.21 0.01 0.21 14 1 0.24 -0.07 0.14 -0.43 -0.12 -0.21 0.00 0.12 -0.16 15 1 -0.04 0.02 -0.12 0.23 -0.09 0.19 0.30 -0.02 0.05 16 1 -0.02 -0.01 0.48 0.08 0.02 0.15 -0.27 0.30 -0.11 17 1 0.04 -0.11 -0.17 -0.03 0.05 -0.01 0.18 0.02 0.16 18 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 20 21 B A A Frequencies -- 1049.2401 1056.5678 1080.5020 Red. masses -- 1.8208 1.7770 3.2872 Frc consts -- 1.1811 1.1688 2.2611 IR Inten -- 0.4338 1.6195 0.0200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.05 -0.13 -0.02 0.05 0.14 0.01 -0.08 2 6 0.06 -0.01 -0.12 0.07 -0.05 -0.01 0.01 -0.02 0.19 3 6 -0.01 -0.01 0.10 -0.08 0.02 -0.01 -0.18 -0.01 -0.10 4 6 -0.01 -0.01 -0.10 0.08 -0.02 -0.01 0.18 0.01 -0.10 5 6 0.06 -0.01 0.12 -0.07 0.05 -0.01 -0.01 0.02 0.19 6 6 -0.06 0.04 -0.05 0.13 0.02 0.05 -0.14 -0.01 -0.08 7 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.30 0.03 -0.17 0.20 0.01 -0.01 -0.25 -0.02 -0.18 9 1 -0.03 -0.02 0.02 -0.04 0.05 -0.11 -0.03 0.01 0.33 10 1 0.10 -0.07 0.43 -0.06 0.05 0.27 -0.01 -0.00 0.02 11 1 0.30 -0.01 -0.08 0.14 -0.00 -0.20 0.35 0.02 -0.21 12 1 -0.04 -0.14 -0.14 0.47 0.12 -0.20 0.12 0.02 -0.06 13 1 0.30 -0.01 0.08 -0.14 0.00 -0.20 -0.35 -0.02 -0.21 14 1 -0.04 -0.14 0.14 -0.47 -0.12 -0.20 -0.12 -0.02 -0.06 15 1 -0.03 -0.02 -0.02 0.04 -0.05 -0.11 0.03 -0.01 0.33 16 1 0.10 -0.07 -0.43 0.06 -0.05 0.27 0.01 0.00 0.02 17 1 -0.30 0.03 0.17 -0.20 -0.01 -0.01 0.25 0.02 -0.18 18 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 23 24 A B B Frequencies -- 1102.5270 1135.7617 1180.5834 Red. masses -- 1.6507 1.3748 1.1573 Frc consts -- 1.1822 1.0449 0.9503 IR Inten -- 0.0799 5.7545 34.2806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 -0.06 -0.06 0.03 0.09 0.04 0.01 0.06 2 6 0.00 0.09 0.00 0.03 -0.04 -0.03 -0.02 -0.00 0.01 3 6 -0.00 -0.09 -0.01 0.00 0.01 0.03 0.01 0.00 -0.03 4 6 0.00 0.09 -0.01 0.00 0.01 -0.03 0.01 0.00 0.03 5 6 -0.00 -0.09 0.00 0.03 -0.04 0.03 -0.02 -0.00 -0.01 6 6 0.04 0.09 -0.06 -0.06 0.03 -0.09 0.04 0.01 -0.06 7 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 1 -0.05 0.15 0.42 0.25 0.06 0.15 -0.45 0.09 0.51 9 1 0.23 -0.06 0.22 0.08 -0.03 0.47 0.01 0.00 0.00 10 1 -0.08 0.13 0.08 0.01 0.01 -0.12 -0.03 0.02 0.10 11 1 0.07 0.08 0.23 -0.27 -0.01 0.22 -0.06 0.00 0.03 12 1 0.13 -0.14 -0.18 0.12 -0.04 -0.12 0.06 0.04 0.01 13 1 -0.07 -0.08 0.23 -0.27 -0.01 -0.22 -0.06 0.00 -0.03 14 1 -0.13 0.14 -0.18 0.12 -0.04 0.12 0.06 0.04 -0.01 15 1 -0.23 0.06 0.22 0.08 -0.03 -0.47 0.01 0.00 -0.00 16 1 0.08 -0.13 0.08 0.01 0.01 0.12 -0.03 0.02 -0.10 17 1 0.05 -0.15 0.42 0.25 0.06 -0.15 -0.45 0.09 -0.51 18 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 25 26 27 A A B Frequencies -- 1220.5060 1230.4218 1281.6983 Red. masses -- 1.3628 1.4175 1.2696 Frc consts -- 1.1961 1.2644 1.2288 IR Inten -- 18.0032 7.2279 5.1657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.03 0.04 0.06 -0.04 0.00 0.01 -0.04 2 6 0.05 -0.06 0.02 -0.04 -0.05 -0.02 0.00 -0.07 0.03 3 6 -0.06 0.04 -0.01 0.03 0.08 0.01 0.00 0.05 -0.04 4 6 0.06 -0.04 -0.01 -0.03 -0.08 0.01 0.00 0.05 0.04 5 6 -0.05 0.06 0.02 0.04 0.05 -0.02 0.00 -0.07 -0.03 6 6 0.06 0.01 -0.03 -0.04 -0.06 -0.04 0.00 0.01 0.04 7 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.11 0.07 0.42 -0.26 -0.00 0.39 -0.14 -0.02 -0.27 9 1 -0.07 0.06 0.10 -0.13 0.02 0.18 0.12 -0.06 -0.12 10 1 -0.02 -0.01 -0.33 0.11 -0.11 0.17 -0.04 0.06 0.32 11 1 0.01 -0.03 -0.12 -0.21 -0.08 -0.04 -0.29 0.03 0.25 12 1 -0.29 0.07 0.25 0.29 0.10 -0.12 0.29 0.03 -0.15 13 1 -0.01 0.03 -0.12 0.21 0.08 -0.04 -0.29 0.03 -0.25 14 1 0.29 -0.07 0.25 -0.29 -0.10 -0.12 0.29 0.03 0.15 15 1 0.07 -0.06 0.10 0.13 -0.02 0.18 0.12 -0.06 0.12 16 1 0.02 0.01 -0.33 -0.11 0.11 0.17 -0.04 0.06 -0.32 17 1 -0.11 -0.07 0.42 0.26 0.00 0.39 -0.14 -0.02 0.27 18 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 29 30 A B A Frequencies -- 1299.9687 1316.2142 1363.0790 Red. masses -- 1.2280 1.2645 1.2791 Frc consts -- 1.2227 1.2906 1.4003 IR Inten -- 6.4031 2.2276 0.1883 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.01 -0.06 -0.04 0.02 -0.03 -0.01 0.03 2 6 -0.01 0.02 0.00 0.02 0.04 0.06 0.01 -0.00 -0.10 3 6 0.01 0.07 -0.01 0.00 -0.00 -0.03 0.01 0.00 0.03 4 6 -0.01 -0.07 -0.01 0.00 -0.00 0.03 -0.01 -0.00 0.03 5 6 0.01 -0.02 0.00 0.02 0.04 -0.06 -0.01 0.00 -0.10 6 6 -0.01 0.07 0.01 -0.06 -0.04 -0.02 0.03 0.01 0.03 7 35 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.29 0.04 -0.23 0.37 -0.02 0.26 -0.21 -0.01 -0.15 9 1 0.04 -0.02 0.40 -0.09 0.02 -0.06 -0.02 0.00 0.49 10 1 -0.01 0.01 -0.26 0.06 -0.03 0.51 -0.02 0.04 0.18 11 1 -0.28 -0.07 0.03 0.06 0.01 -0.05 0.27 0.02 -0.17 12 1 0.18 0.04 -0.08 0.03 0.05 0.04 -0.16 0.01 0.13 13 1 0.28 0.07 0.03 0.06 0.01 0.05 -0.27 -0.02 -0.17 14 1 -0.18 -0.04 -0.08 0.03 0.05 -0.04 0.16 -0.01 0.13 15 1 -0.04 0.02 0.40 -0.09 0.02 0.06 0.02 -0.00 0.49 16 1 0.01 -0.01 -0.26 0.06 -0.03 -0.51 0.02 -0.04 0.18 17 1 -0.29 -0.04 -0.23 0.37 -0.02 -0.26 0.21 0.01 -0.15 18 35 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 32 33 B B A Frequencies -- 1365.4664 1371.0654 1372.9234 Red. masses -- 1.3131 1.3845 1.3190 Frc consts -- 1.4425 1.5334 1.4648 IR Inten -- 2.3816 1.8958 7.2207 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.04 0.01 0.02 -0.01 0.10 -0.01 -0.02 2 6 -0.02 -0.01 0.09 0.02 0.00 0.05 -0.03 -0.02 -0.03 3 6 0.06 -0.01 0.03 -0.07 -0.02 -0.09 0.03 -0.01 0.01 4 6 0.06 -0.01 -0.03 -0.07 -0.02 0.09 -0.03 0.01 0.01 5 6 -0.02 -0.01 -0.09 0.02 0.00 -0.05 0.03 0.02 -0.03 6 6 0.02 0.02 0.04 0.01 0.02 0.01 -0.10 0.01 -0.02 7 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 -0.15 -0.00 -0.16 -0.10 0.01 -0.10 0.56 0.02 0.17 9 1 -0.01 -0.00 0.44 -0.01 -0.00 0.38 -0.13 0.01 0.02 10 1 -0.04 0.06 0.22 0.03 -0.01 -0.03 0.03 0.02 0.22 11 1 -0.08 -0.02 -0.04 0.30 0.00 -0.28 0.25 0.03 -0.09 12 1 -0.36 -0.05 0.22 0.35 0.04 -0.15 -0.03 0.02 0.02 13 1 -0.08 -0.02 0.04 0.30 0.00 0.28 -0.25 -0.03 -0.09 14 1 -0.36 -0.05 -0.22 0.35 0.04 0.15 0.03 -0.02 0.02 15 1 -0.01 -0.00 -0.44 -0.01 -0.00 -0.38 0.13 -0.01 0.02 16 1 -0.04 0.06 -0.22 0.03 -0.01 0.03 -0.03 -0.02 0.22 17 1 -0.15 -0.00 0.16 -0.10 0.01 0.10 -0.56 -0.02 0.17 18 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 35 36 A A B Frequencies -- 1383.9246 1488.9860 1490.1431 Red. masses -- 1.4518 1.0897 1.0905 Frc consts -- 1.6383 1.4234 1.4267 IR Inten -- 0.0417 1.8100 4.1797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.01 2 6 -0.02 -0.01 0.05 0.03 -0.03 -0.01 -0.03 0.02 0.01 3 6 0.12 0.00 0.03 -0.01 -0.02 0.03 -0.02 -0.03 0.03 4 6 -0.12 -0.00 0.03 0.01 0.02 0.03 -0.02 -0.03 -0.03 5 6 0.02 0.01 0.05 -0.03 0.03 -0.01 -0.03 0.02 -0.01 6 6 0.03 0.01 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.01 7 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.08 0.01 0.01 0.05 0.00 0.01 -0.02 0.00 -0.02 9 1 -0.04 0.01 -0.03 0.36 0.06 0.01 0.29 0.04 0.05 10 1 0.03 -0.03 -0.41 0.14 -0.35 0.04 0.10 -0.27 0.01 11 1 0.42 0.02 -0.23 -0.13 0.03 -0.31 0.22 -0.03 0.33 12 1 0.19 -0.04 -0.18 -0.04 -0.32 -0.08 0.03 0.38 0.12 13 1 -0.42 -0.02 -0.23 0.13 -0.03 -0.31 0.22 -0.03 -0.33 14 1 -0.19 0.04 -0.18 0.04 0.32 -0.08 0.03 0.38 -0.12 15 1 0.04 -0.01 -0.03 -0.36 -0.06 0.01 0.29 0.04 -0.05 16 1 -0.03 0.03 -0.41 -0.14 0.35 0.04 0.10 -0.27 -0.01 17 1 0.08 -0.01 0.01 -0.05 -0.00 0.01 -0.02 0.00 0.02 18 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 37 38 39 B A A Frequencies -- 1495.8541 1505.6572 3008.6201 Red. masses -- 1.0804 1.0954 1.0704 Frc consts -- 1.4244 1.4632 5.7088 IR Inten -- 14.7752 1.6249 14.1396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.04 0.02 -0.00 0.04 -0.02 -0.00 -0.00 -0.01 0.00 3 6 0.01 0.02 -0.02 0.02 0.02 -0.03 0.01 0.05 -0.01 4 6 0.01 0.02 0.02 -0.02 -0.02 -0.03 -0.01 -0.05 -0.01 5 6 -0.04 0.02 0.00 -0.04 0.02 -0.00 0.00 0.01 0.00 6 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 1 0.00 0.00 0.01 0.02 -0.00 -0.01 -0.00 -0.01 -0.00 9 1 0.40 0.06 -0.01 0.33 0.05 0.01 0.01 -0.10 -0.00 10 1 0.14 -0.37 0.02 0.11 -0.31 0.01 -0.02 -0.01 -0.00 11 1 -0.16 0.03 -0.24 0.21 -0.03 0.31 -0.02 0.68 0.03 12 1 -0.04 -0.28 -0.08 0.03 0.35 0.09 0.08 -0.06 0.12 13 1 -0.16 0.03 0.24 -0.21 0.03 0.31 0.02 -0.68 0.03 14 1 -0.04 -0.28 0.08 -0.03 -0.35 0.09 -0.08 0.06 0.12 15 1 0.40 0.06 0.01 -0.33 -0.05 0.01 -0.01 0.10 -0.00 16 1 0.14 -0.37 -0.02 -0.11 0.31 0.01 0.02 0.01 -0.00 17 1 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.01 -0.00 18 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 40 41 42 B B A Frequencies -- 3015.3004 3032.1299 3033.1813 Red. masses -- 1.0634 1.0655 1.0645 Frc consts -- 5.6963 5.7717 5.7703 IR Inten -- 28.5432 13.9675 1.4280 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 0.01 0.00 0.03 -0.04 0.00 -0.03 0.04 -0.00 3 6 -0.01 -0.04 0.03 -0.01 0.00 0.02 0.01 -0.00 -0.01 4 6 -0.01 -0.04 -0.03 -0.01 0.00 -0.02 -0.01 0.00 -0.01 5 6 -0.00 0.01 -0.00 0.03 -0.04 -0.00 0.03 -0.04 -0.00 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 -0.00 0.01 -0.00 -0.00 -0.06 0.01 -0.00 -0.04 0.00 9 1 0.02 -0.17 0.00 -0.06 0.59 -0.00 -0.06 0.61 -0.00 10 1 -0.00 0.00 -0.00 -0.25 -0.12 0.01 -0.26 -0.13 0.01 11 1 -0.02 0.59 0.02 -0.00 0.04 -0.00 -0.01 0.04 0.00 12 1 0.17 -0.12 0.27 0.12 -0.08 0.19 0.09 -0.06 0.14 13 1 -0.02 0.59 -0.02 -0.00 0.04 0.00 0.01 -0.04 0.00 14 1 0.17 -0.12 -0.27 0.12 -0.08 -0.19 -0.09 0.06 0.14 15 1 0.02 -0.17 -0.00 -0.06 0.59 0.00 0.06 -0.61 -0.00 16 1 -0.00 0.00 0.00 -0.25 -0.12 -0.01 0.26 0.13 0.01 17 1 -0.00 0.01 0.00 -0.00 -0.06 -0.01 0.00 0.04 0.00 18 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 44 45 A B A Frequencies -- 3059.8559 3063.3614 3081.3365 Red. masses -- 1.0921 1.0991 1.0950 Frc consts -- 6.0244 6.0770 6.1258 IR Inten -- 41.9307 42.5145 0.1561 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 -0.03 -0.00 2 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.04 0.04 0.00 3 6 0.03 -0.03 -0.04 -0.02 0.05 0.04 0.00 0.00 -0.00 4 6 -0.03 0.03 -0.04 -0.02 0.05 -0.04 -0.00 -0.00 -0.00 5 6 -0.01 0.01 0.00 -0.01 0.01 -0.00 -0.04 -0.04 0.00 6 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.00 7 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.00 0.03 -0.00 0.00 0.03 -0.00 -0.01 -0.32 0.04 9 1 0.01 -0.15 -0.00 0.01 -0.14 -0.00 -0.03 0.23 0.00 10 1 0.06 0.03 -0.00 0.14 0.06 -0.00 0.53 0.23 -0.01 11 1 0.00 -0.16 -0.02 0.00 -0.36 -0.02 -0.00 0.05 0.00 12 1 0.33 -0.21 0.53 0.28 -0.18 0.46 0.01 -0.01 0.01 13 1 -0.00 0.16 -0.02 0.00 -0.36 0.02 0.00 -0.05 0.00 14 1 -0.33 0.21 0.53 0.28 -0.18 -0.46 -0.01 0.01 0.01 15 1 -0.01 0.15 -0.00 0.01 -0.14 0.00 0.03 -0.23 0.00 16 1 -0.06 -0.03 -0.00 0.14 0.06 0.00 -0.53 -0.23 -0.01 17 1 -0.00 -0.03 -0.00 0.00 0.03 0.00 0.01 0.32 0.04 18 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 46 47 48 B A B Frequencies -- 3082.2876 3096.7292 3112.1370 Red. masses -- 1.0980 1.0895 1.0889 Frc consts -- 6.1462 6.1561 6.2137 IR Inten -- 27.4525 2.0760 9.6811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.05 0.01 -0.00 -0.06 -0.01 2 6 -0.04 -0.04 -0.00 0.02 0.02 0.00 -0.01 -0.02 -0.00 3 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.04 -0.04 0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.00 6 6 0.00 0.02 -0.00 -0.00 -0.05 0.01 -0.00 -0.06 0.01 7 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 1 -0.00 -0.20 0.02 0.01 0.62 -0.08 0.01 0.67 -0.08 9 1 -0.04 0.26 0.00 -0.02 0.16 -0.00 -0.02 0.14 -0.00 10 1 0.56 0.24 -0.01 0.25 0.11 -0.00 0.14 0.06 -0.00 11 1 -0.00 0.10 0.01 -0.00 0.04 0.00 -0.00 0.04 0.00 12 1 -0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.01 13 1 -0.00 0.10 -0.01 0.00 -0.04 0.00 -0.00 0.04 -0.00 14 1 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.01 0.01 0.01 15 1 -0.04 0.26 -0.00 0.02 -0.16 -0.00 -0.02 0.14 0.00 16 1 0.56 0.24 0.01 -0.25 -0.11 -0.00 0.14 0.06 0.00 17 1 -0.00 -0.20 -0.02 -0.01 -0.62 -0.08 0.01 0.67 0.08 18 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 ------------------- - 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 35 and mass 78.91834 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 35 and mass 78.91834 Molecular mass: 239.91492 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2026.229294 2199.165930 4083.569716 X 0.983503 -0.000000 0.180891 Y -0.180891 0.000000 0.983503 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04275 0.03938 0.02121 Rotational constants (GHZ): 0.89069 0.82065 0.44195 Zero-point vibrational energy 394051.0 (Joules/Mol) 94.18045 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.12 166.31 228.80 310.06 429.42 (Kelvin) 430.46 463.38 480.92 639.46 715.99 974.26 994.68 1168.38 1216.80 1264.50 1301.47 1352.30 1419.03 1509.62 1520.17 1554.60 1586.29 1634.11 1698.60 1756.04 1770.30 1844.08 1870.37 1893.74 1961.17 1964.60 1972.66 1975.33 1991.16 2142.32 2143.98 2152.20 2166.30 4328.73 4338.34 4362.56 4364.07 4402.45 4407.49 4433.36 4434.72 4455.50 4477.67 Zero-point correction= 0.150086 (Hartree/Particle) Thermal correction to Energy= 0.158522 Thermal correction to Enthalpy= 0.159466 Thermal correction to Gibbs Free Energy= 0.115339 Sum of electronic and zero-point Energies= -5382.882118 Sum of electronic and thermal Energies= -5382.873683 Sum of electronic and thermal Enthalpies= -5382.872738 Sum of electronic and thermal Free Energies= -5382.916865 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.474 30.983 92.873 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.327 Rotational 0.889 2.981 29.899 Vibrational 97.696 25.021 20.647 Vibration 1 0.600 1.961 3.840 Vibration 2 0.608 1.936 3.173 Vibration 3 0.621 1.892 2.561 Vibration 4 0.645 1.817 1.997 Vibration 5 0.692 1.677 1.426 Vibration 6 0.692 1.675 1.421 Vibration 7 0.707 1.631 1.300 Vibration 8 0.716 1.607 1.239 Vibration 9 0.804 1.373 0.813 Vibration 10 0.853 1.255 0.664 Q Log10(Q) Ln(Q) Total Bot 0.886759D-53 -53.052194 -122.157192 Total V=0 0.960635D+16 15.982559 36.801201 Vib (Bot) 0.795165D-67 -67.099543 -154.502407 Vib (Bot) 1 0.250766D+01 0.399269 0.919351 Vib (Bot) 2 0.176967D+01 0.247893 0.570794 Vib (Bot) 3 0.127164D+01 0.104365 0.240309 Vib (Bot) 4 0.919574D+00 -0.036413 -0.083845 Vib (Bot) 5 0.637745D+00 -0.195353 -0.449817 Vib (Bot) 6 0.635941D+00 -0.196583 -0.452649 Vib (Bot) 7 0.582959D+00 -0.234362 -0.539638 Vib (Bot) 8 0.557521D+00 -0.253739 -0.584255 Vib (Bot) 9 0.387575D+00 -0.411645 -0.947847 Vib (Bot) 10 0.330955D+00 -0.480231 -1.105773 Vib (V=0) 0.861410D+02 1.935210 4.455985 Vib (V=0) 1 0.305702D+01 0.485299 1.117442 Vib (V=0) 2 0.233895D+01 0.369021 0.849702 Vib (V=0) 3 0.186641D+01 0.271007 0.624016 Vib (V=0) 4 0.154672D+01 0.189411 0.436135 Vib (V=0) 5 0.131038D+01 0.117398 0.270318 Vib (V=0) 6 0.130896D+01 0.116927 0.269235 Vib (V=0) 7 0.126801D+01 0.103123 0.237450 Vib (V=0) 8 0.124889D+01 0.096523 0.222252 Vib (V=0) 9 0.113262D+01 0.054086 0.124538 Vib (V=0) 10 0.109961D+01 0.041238 0.094955 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.146063D+09 8.164540 18.799548 Rotational 0.763500D+06 5.882809 13.545668 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066014 0.000058485 -0.000018301 2 6 -0.000087587 -0.000020275 -0.000054720 3 6 -0.000007972 0.000009185 0.000027086 4 6 0.000028122 -0.000009049 0.000002975 5 6 -0.000017419 0.000019565 -0.000101934 6 6 -0.000041767 -0.000058321 0.000054474 7 35 -0.000002941 -0.000000207 0.000026433 8 1 0.000002267 0.000027137 0.000000072 9 1 0.000011827 -0.000003555 0.000020874 10 1 -0.000003544 -0.000009216 0.000016589 11 1 -0.000006524 0.000009301 -0.000001973 12 1 -0.000004025 0.000012626 0.000005335 13 1 0.000000693 -0.000009341 -0.000006726 14 1 0.000006517 -0.000012609 -0.000001617 15 1 0.000014800 0.000003735 0.000018849 16 1 0.000016652 0.000009305 0.000002967 17 1 -0.000000681 -0.000027127 0.000002294 18 35 0.000025567 0.000000360 0.000007322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101934 RMS 0.000029071 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064761 RMS 0.000012307 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 --- 0.00419 0.00454 0.00513 0.01575 0.01640 Eigenvalues --- 0.03153 0.03671 0.03734 0.03898 0.03913 Eigenvalues --- 0.04321 0.04378 0.04674 0.04768 0.05444 Eigenvalues --- 0.05894 0.06546 0.06927 0.07038 0.07459 Eigenvalues --- 0.07729 0.07868 0.08064 0.09042 0.10106 Eigenvalues --- 0.12662 0.13139 0.14040 0.15061 0.18815 Eigenvalues --- 0.19358 0.22344 0.24140 0.24994 0.25753 Eigenvalues --- 0.26597 0.27375 0.28961 0.32247 0.32331 Eigenvalues --- 0.32775 0.32829 0.33243 0.33474 0.33796 Eigenvalues --- 0.33880 0.34105 0.34172 Angle between quadratic step and forces= 60.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019950 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.09D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89284 -0.00003 0.00000 -0.00012 -0.00012 2.89272 R2 2.87256 -0.00006 0.00000 -0.00029 -0.00029 2.87227 R3 2.05698 0.00002 0.00000 0.00006 0.00006 2.05704 R4 3.77230 -0.00003 0.00000 -0.00008 -0.00008 3.77222 R5 2.89926 0.00002 0.00000 0.00015 0.00015 2.89940 R6 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 R7 2.06199 -0.00002 0.00000 -0.00006 -0.00006 2.06194 R8 2.88916 0.00003 0.00000 0.00009 0.00009 2.88925 R9 2.07098 0.00001 0.00000 0.00004 0.00004 2.07101 R10 2.06571 -0.00000 0.00000 -0.00001 -0.00001 2.06570 R11 2.89926 0.00002 0.00000 0.00015 0.00015 2.89940 R12 2.07098 0.00001 0.00000 0.00004 0.00004 2.07101 R13 2.06571 -0.00000 0.00000 -0.00001 -0.00001 2.06570 R14 2.89284 -0.00003 0.00000 -0.00012 -0.00012 2.89272 R15 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 R16 2.06199 -0.00002 0.00000 -0.00006 -0.00006 2.06194 R17 3.77230 -0.00003 0.00000 -0.00008 -0.00008 3.77222 R18 2.05698 0.00002 0.00000 0.00006 0.00006 2.05704 A1 1.94457 0.00002 0.00000 0.00005 0.00005 1.94462 A2 1.93939 -0.00001 0.00000 -0.00012 -0.00012 1.93927 A3 1.89039 -0.00001 0.00000 -0.00007 -0.00007 1.89033 A4 1.92530 0.00001 0.00000 0.00017 0.00017 1.92547 A5 1.95118 -0.00001 0.00000 -0.00002 -0.00002 1.95116 A6 1.80858 0.00000 0.00000 -0.00003 -0.00003 1.80856 A7 1.94598 -0.00001 0.00000 -0.00024 -0.00024 1.94574 A8 1.90168 0.00002 0.00000 0.00025 0.00025 1.90193 A9 1.90040 0.00001 0.00000 0.00015 0.00015 1.90056 A10 1.91300 -0.00001 0.00000 -0.00016 -0.00016 1.91284 A11 1.93668 -0.00000 0.00000 -0.00009 -0.00009 1.93659 A12 1.86397 0.00000 0.00000 0.00011 0.00011 1.86408 A13 1.93352 -0.00001 0.00000 -0.00003 -0.00003 1.93349 A14 1.91600 0.00000 0.00000 -0.00011 -0.00011 1.91589 A15 1.90646 0.00000 0.00000 0.00012 0.00012 1.90658 A16 1.91260 0.00000 0.00000 -0.00004 -0.00004 1.91256 A17 1.93342 0.00001 0.00000 0.00011 0.00011 1.93353 A18 1.86044 -0.00000 0.00000 -0.00005 -0.00005 1.86039 A19 1.93352 -0.00001 0.00000 -0.00003 -0.00003 1.93349 A20 1.91260 0.00000 0.00000 -0.00004 -0.00004 1.91256 A21 1.93342 0.00001 0.00000 0.00011 0.00011 1.93353 A22 1.91600 0.00000 0.00000 -0.00011 -0.00011 1.91589 A23 1.90646 0.00000 0.00000 0.00012 0.00012 1.90658 A24 1.86044 -0.00000 0.00000 -0.00005 -0.00005 1.86039 A25 1.94598 -0.00001 0.00000 -0.00024 -0.00024 1.94574 A26 1.91300 -0.00001 0.00000 -0.00016 -0.00016 1.91284 A27 1.93668 -0.00000 0.00000 -0.00009 -0.00009 1.93659 A28 1.90168 0.00002 0.00000 0.00025 0.00025 1.90193 A29 1.90040 0.00001 0.00000 0.00015 0.00015 1.90056 A30 1.86397 0.00000 0.00000 0.00011 0.00011 1.86408 A31 1.94457 0.00002 0.00000 0.00005 0.00005 1.94462 A32 1.95118 -0.00001 0.00000 -0.00002 -0.00002 1.95116 A33 1.92530 0.00001 0.00000 0.00017 0.00017 1.92547 A34 1.89039 -0.00001 0.00000 -0.00007 -0.00007 1.89033 A35 1.93939 -0.00001 0.00000 -0.00012 -0.00012 1.93927 A36 1.80858 0.00000 0.00000 -0.00003 -0.00003 1.80856 D1 -0.96207 -0.00000 0.00000 -0.00022 -0.00022 -0.96228 D2 1.15164 -0.00002 0.00000 -0.00040 -0.00040 1.15124 D3 -3.10463 -0.00000 0.00000 -0.00005 -0.00005 -3.10468 D4 1.19254 0.00001 0.00000 -0.00005 -0.00005 1.19249 D5 -2.97694 -0.00000 0.00000 -0.00023 -0.00023 -2.97718 D6 -0.95003 0.00001 0.00000 0.00012 0.00012 -0.94991 D7 -3.11508 0.00000 0.00000 -0.00018 -0.00018 -3.11526 D8 -1.00138 -0.00001 0.00000 -0.00037 -0.00037 -1.00174 D9 1.02554 0.00001 0.00000 -0.00001 -0.00001 1.02552 D10 0.95178 0.00002 0.00000 0.00042 0.00042 0.95221 D11 3.06977 0.00001 0.00000 0.00036 0.00036 3.07013 D12 -1.21082 0.00001 0.00000 0.00042 0.00042 -1.21039 D13 -1.21082 0.00001 0.00000 0.00042 0.00042 -1.21039 D14 0.90717 0.00000 0.00000 0.00036 0.00036 0.90753 D15 2.90977 0.00000 0.00000 0.00042 0.00042 2.91019 D16 3.06977 0.00001 0.00000 0.00036 0.00036 3.07013 D17 -1.09543 0.00000 0.00000 0.00030 0.00030 -1.09513 D18 0.90717 0.00000 0.00000 0.00036 0.00036 0.90753 D19 0.97445 -0.00000 0.00000 0.00010 0.00010 0.97455 D20 -1.14023 -0.00000 0.00000 0.00024 0.00024 -1.13999 D21 3.10886 0.00000 0.00000 0.00030 0.00030 3.10915 D22 -1.13265 -0.00001 0.00000 0.00005 0.00005 -1.13260 D23 3.03586 -0.00001 0.00000 0.00019 0.00019 3.03605 D24 1.00177 -0.00000 0.00000 0.00024 0.00024 1.00201 D25 3.09610 -0.00000 0.00000 0.00007 0.00007 3.09617 D26 0.98142 0.00000 0.00000 0.00021 0.00021 0.98163 D27 -1.05267 0.00001 0.00000 0.00026 0.00026 -1.05241 D28 -0.97686 -0.00000 0.00000 -0.00017 -0.00017 -0.97703 D29 1.13983 -0.00000 0.00000 -0.00036 -0.00036 1.13947 D30 -3.09546 -0.00000 0.00000 -0.00038 -0.00038 -3.09584 D31 1.13983 -0.00000 0.00000 -0.00036 -0.00036 1.13947 D32 -3.02668 -0.00001 0.00000 -0.00054 -0.00054 -3.02722 D33 -0.97878 -0.00001 0.00000 -0.00056 -0.00056 -0.97934 D34 -3.09546 -0.00000 0.00000 -0.00038 -0.00038 -3.09584 D35 -0.97878 -0.00001 0.00000 -0.00056 -0.00056 -0.97934 D36 1.06912 -0.00001 0.00000 -0.00058 -0.00058 1.06854 D37 0.97445 -0.00000 0.00000 0.00010 0.00010 0.97455 D38 -1.13265 -0.00001 0.00000 0.00005 0.00005 -1.13260 D39 3.09610 -0.00000 0.00000 0.00007 0.00007 3.09617 D40 -1.14023 -0.00000 0.00000 0.00024 0.00024 -1.13999 D41 3.03586 -0.00001 0.00000 0.00019 0.00019 3.03605 D42 0.98142 0.00000 0.00000 0.00021 0.00021 0.98163 D43 3.10886 0.00000 0.00000 0.00030 0.00030 3.10915 D44 1.00177 -0.00000 0.00000 0.00024 0.00024 1.00201 D45 -1.05267 0.00001 0.00000 0.00026 0.00026 -1.05241 D46 -0.96207 -0.00000 0.00000 -0.00022 -0.00022 -0.96228 D47 -3.11508 0.00000 0.00000 -0.00018 -0.00018 -3.11526 D48 1.19254 0.00001 0.00000 -0.00005 -0.00005 1.19249 D49 1.15164 -0.00002 0.00000 -0.00040 -0.00040 1.15124 D50 -1.00138 -0.00001 0.00000 -0.00037 -0.00037 -1.00174 D51 -2.97694 -0.00000 0.00000 -0.00023 -0.00023 -2.97718 D52 -3.10463 -0.00000 0.00000 -0.00005 -0.00005 -3.10468 D53 1.02554 0.00001 0.00000 -0.00001 -0.00001 1.02552 D54 -0.95003 0.00001 0.00000 0.00012 0.00012 -0.94991 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000620 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-7.339078D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5201 -DE/DX = -0.0001 ! ! R3 R(1,17) 1.0885 -DE/DX = 0.0 ! ! R4 R(1,18) 1.9962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5342 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0912 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5289 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0931 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5342 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0959 -DE/DX = 0.0 ! ! R13 R(4,12) 1.0931 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5308 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0941 -DE/DX = 0.0 ! ! R16 R(5,10) 1.0912 -DE/DX = 0.0 ! ! R17 R(6,7) 1.9962 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.4155 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.1188 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.3116 -DE/DX = 0.0 ! ! A4 A(6,1,17) 110.3117 -DE/DX = 0.0 ! ! A5 A(6,1,18) 111.7941 -DE/DX = 0.0 ! ! A6 A(17,1,18) 103.6242 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4964 -DE/DX = 0.0 ! ! A8 A(1,2,15) 108.9583 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.8851 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.6071 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.9634 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.7978 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.7825 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.7785 -DE/DX = 0.0 ! ! A15 A(2,3,14) 109.2323 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.5838 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.7769 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.5951 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.7825 -DE/DX = 0.0 ! ! A20 A(3,4,11) 109.5838 -DE/DX = 0.0 ! ! A21 A(3,4,12) 110.7769 -DE/DX = 0.0 ! ! A22 A(5,4,11) 109.7785 -DE/DX = 0.0 ! ! A23 A(5,4,12) 109.2323 -DE/DX = 0.0 ! ! A24 A(11,4,12) 106.5951 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.4964 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.6071 -DE/DX = 0.0 ! ! A27 A(4,5,10) 110.9634 -DE/DX = 0.0 ! ! A28 A(6,5,9) 108.9583 -DE/DX = 0.0 ! ! A29 A(6,5,10) 108.8851 -DE/DX = 0.0 ! ! A30 A(9,5,10) 106.7978 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.4155 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.7941 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.3117 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.3116 -DE/DX = 0.0 ! ! A35 A(5,6,8) 111.1188 -DE/DX = 0.0 ! ! A36 A(7,6,8) 103.6242 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.1224 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 65.984 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -177.8824 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 68.3274 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -170.5662 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) -54.4326 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -178.481 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) -57.3746 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 58.759 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.5332 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 175.8849 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -69.3746 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -69.3746 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 51.9771 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 166.7176 -DE/DX = 0.0 ! ! D16 D(18,1,6,5) 175.8849 -DE/DX = 0.0 ! ! D17 D(18,1,6,7) -62.7633 -DE/DX = 0.0 ! ! D18 D(18,1,6,8) 51.9771 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.8317 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -65.3304 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 178.1244 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) -64.8958 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) 173.9421 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 57.3969 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) 177.3935 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) 56.2314 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -60.3138 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.9698 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 65.3072 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -177.3569 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 65.3072 -DE/DX = 0.0 ! ! D32 D(13,3,4,11) -173.4158 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) -56.0799 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) -177.3569 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -56.0799 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 61.256 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 55.8317 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -64.8958 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 177.3935 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) -65.3304 -DE/DX = 0.0 ! ! D41 D(11,4,5,9) 173.9421 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 56.2314 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) 178.1244 -DE/DX = 0.0 ! ! D44 D(12,4,5,9) 57.3969 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) -60.3138 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -55.1224 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -178.481 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 68.3274 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 65.984 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -57.3746 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -170.5662 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -177.8824 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 58.759 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -54.4326 -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 0.151857D+01 0.385982D+01 0.128750D+02 x 0.845516D+00 0.214909D+01 0.716858D+01 y 0.571804D-02 0.145338D-01 0.484795D-01 z 0.126140D+01 0.320615D+01 0.106946D+02 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 0.113178D+03 0.167712D+02 0.186605D+02 aniso 0.385901D+02 0.571846D+01 0.636265D+01 xx 0.120544D+03 0.178628D+02 0.198751D+02 yx 0.797556D+01 0.118186D+01 0.131499D+01 yy 0.920134D+02 0.136350D+02 0.151710D+02 zx 0.773460D+01 0.114615D+01 0.127526D+01 zy -0.516415D+01 -0.765248D+00 -0.851453D+00 zz 0.126976D+03 0.188159D+02 0.209355D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01973874 0.01396986 0.04148591 6 -1.60403903 -0.02188788 2.43535029 6 0.03175255 -0.00637063 4.82901538 6 1.82722209 2.25715394 4.82901538 6 3.46301366 2.27267119 2.43535029 6 1.83923589 2.23681346 0.04148591 35 4.13777355 2.16527353 -2.94880270 1 0.80877090 4.00303352 -0.18161458 1 4.70238158 0.61768080 2.43120974 1 4.68534553 3.93263124 2.38789037 1 0.73247688 4.01155334 4.94106466 1 3.05349211 2.21976115 6.49095169 1 1.12649775 -1.76077003 4.94106466 1 -1.19451747 0.03102216 6.49095169 1 -2.84340695 1.63310251 2.43120974 1 -2.82637090 -1.68184792 2.38789037 1 1.05020373 -1.75225021 -0.18161458 35 -2.27879891 0.08550978 -2.94880270 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.151857D+01 0.385982D+01 0.128750D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.151857D+01 0.385982D+01 0.128750D+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 0.113178D+03 0.167712D+02 0.186605D+02 aniso 0.385901D+02 0.571846D+01 0.636265D+01 xx 0.115362D+03 0.170949D+02 0.190206D+02 yx 0.952708D+01 0.141177D+01 0.157080D+01 yy 0.920346D+02 0.136381D+02 0.151745D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.132137D+03 0.195807D+02 0.217865D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C6H10Br2\ESSELMAN\10-Se p-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C6H10Br2 R,R-1,2-dibromocyclohexane\\0,1\C,0.0208912993 ,0.0074631751,0.0123919305\C,0.012481694,-0.0057577664,1.5431370568\C, 1.4367721215,0.0062317495,2.1132995277\C,2.224624425,1.2029399758,1.57 97759092\C,2.2383859151,1.2053903955,0.0456191929\C,0.8193299325,1.182 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THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 33 minutes 35.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 7.1 seconds. File lengths (MBytes): RWF= 142 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 16:10:30 2025.