Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/533285/Gau-13366.inp" -scrdir="/scratch/webmo-13362/533285/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13367. 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 14-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------------------------------------------- C9H10Br(+1) R-bromonium alpha-methylstyrene ------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 H 13 B13 1 A12 2 D11 0 H 13 B14 1 A13 2 D12 0 H 13 B15 1 A14 2 D13 0 C 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 H 17 B18 1 A17 2 D16 0 Br 1 B19 2 A18 3 D17 0 Variables: B1 1.49504 B2 1.34342 B3 1.3423 B4 1.34205 B5 1.3421 B6 1.34285 B7 1.10337 B8 1.10386 B9 1.10406 B10 1.10382 B11 1.10337 B12 1.51667 B13 1.1131 B14 1.1134 B15 1.11329 B16 1.76869 B17 1.11312 B18 1.1133 B19 1.89906 A1 120.97427 A2 120.42654 A3 120.01175 A4 119.82305 A5 119.27639 A6 119.56308 A7 120.00456 A8 120.09866 A9 120.03158 A10 119.81501 A11 121.15342 A12 110.28234 A13 110.81436 A14 110.22561 A15 111.88942 A16 114.33733 A17 114.50608 A18 116.82223 D1 179.96837 D2 0.13078 D3 0.00225 D4 -0.19174 D5 -179.87068 D6 179.9798 D7 179.96637 D8 -179.92117 D9 -179.94877 D10 72.00914 D11 172.40652 D12 -67.19399 D13 53.11032 D14 -64.47202 D15 144.33952 D16 -3.84528 D17 -133.52916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.495 estimate D2E/DX2 ! ! R2 R(1,13) 1.5167 estimate D2E/DX2 ! ! R3 R(1,17) 1.7687 estimate D2E/DX2 ! ! R4 R(1,20) 1.8991 estimate D2E/DX2 ! ! R5 R(2,3) 1.3434 estimate D2E/DX2 ! ! R6 R(2,7) 1.3428 estimate D2E/DX2 ! ! R7 R(3,4) 1.3423 estimate D2E/DX2 ! ! R8 R(3,12) 1.1034 estimate D2E/DX2 ! ! R9 R(4,5) 1.3421 estimate D2E/DX2 ! ! R10 R(4,11) 1.1038 estimate D2E/DX2 ! ! R11 R(5,6) 1.3421 estimate D2E/DX2 ! ! R12 R(5,10) 1.1041 estimate D2E/DX2 ! ! R13 R(6,7) 1.3421 estimate D2E/DX2 ! ! R14 R(6,9) 1.1039 estimate D2E/DX2 ! ! R15 R(7,8) 1.1034 estimate D2E/DX2 ! ! R16 R(13,14) 1.1131 estimate D2E/DX2 ! ! R17 R(13,15) 1.1134 estimate D2E/DX2 ! ! R18 R(13,16) 1.1133 estimate D2E/DX2 ! ! R19 R(17,18) 1.1131 estimate D2E/DX2 ! ! R20 R(17,19) 1.1133 estimate D2E/DX2 ! ! R21 R(17,20) 1.9017 estimate D2E/DX2 ! ! A1 A(2,1,13) 121.1534 estimate D2E/DX2 ! ! A2 A(2,1,17) 111.8894 estimate D2E/DX2 ! ! A3 A(2,1,20) 116.8222 estimate D2E/DX2 ! ! A4 A(13,1,17) 112.5172 estimate D2E/DX2 ! ! A5 A(13,1,20) 117.1076 estimate D2E/DX2 ! ! A6 A(1,2,3) 120.9743 estimate D2E/DX2 ! ! A7 A(1,2,7) 119.7491 estimate D2E/DX2 ! ! A8 A(3,2,7) 119.2764 estimate D2E/DX2 ! ! A9 A(2,3,4) 120.4265 estimate D2E/DX2 ! ! A10 A(2,3,12) 119.7584 estimate D2E/DX2 ! ! A11 A(4,3,12) 119.815 estimate D2E/DX2 ! ! A12 A(3,4,5) 120.0118 estimate D2E/DX2 ! ! A13 A(3,4,11) 120.0316 estimate D2E/DX2 ! ! A14 A(5,4,11) 119.9566 estimate D2E/DX2 ! ! A15 A(4,5,6) 119.8231 estimate D2E/DX2 ! ! A16 A(4,5,10) 120.0783 estimate D2E/DX2 ! ! A17 A(6,5,10) 120.0987 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.968 estimate D2E/DX2 ! ! A19 A(5,6,9) 120.0274 estimate D2E/DX2 ! ! A20 A(7,6,9) 120.0046 estimate D2E/DX2 ! ! A21 A(2,7,6) 120.494 estimate D2E/DX2 ! ! A22 A(2,7,8) 119.5631 estimate D2E/DX2 ! ! A23 A(6,7,8) 119.9429 estimate D2E/DX2 ! ! A24 A(1,13,14) 110.2823 estimate D2E/DX2 ! ! A25 A(1,13,15) 110.8144 estimate D2E/DX2 ! ! A26 A(1,13,16) 110.2256 estimate D2E/DX2 ! ! A27 A(14,13,15) 108.6929 estimate D2E/DX2 ! ! A28 A(14,13,16) 108.1099 estimate D2E/DX2 ! ! A29 A(15,13,16) 108.6466 estimate D2E/DX2 ! ! A30 A(1,17,18) 114.3373 estimate D2E/DX2 ! ! A31 A(1,17,19) 114.5061 estimate D2E/DX2 ! ! A32 A(18,17,19) 122.246 estimate D2E/DX2 ! ! A33 A(18,17,20) 114.3773 estimate D2E/DX2 ! ! A34 A(19,17,20) 114.4875 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 72.0091 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -107.83 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -64.472 estimate D2E/DX2 ! ! D4 D(17,1,2,7) 115.6888 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -133.5292 estimate D2E/DX2 ! ! D6 D(20,1,2,7) 46.6317 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 172.4065 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -67.194 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 53.1103 estimate D2E/DX2 ! ! D10 D(17,1,13,14) -51.3567 estimate D2E/DX2 ! ! D11 D(17,1,13,15) 69.0428 estimate D2E/DX2 ! ! D12 D(17,1,13,16) -170.6529 estimate D2E/DX2 ! ! D13 D(20,1,13,14) 18.0143 estimate D2E/DX2 ! ! D14 D(20,1,13,15) 138.4138 estimate D2E/DX2 ! ! D15 D(20,1,13,16) -101.2819 estimate D2E/DX2 ! ! D16 D(2,1,17,18) 144.3395 estimate D2E/DX2 ! ! D17 D(2,1,17,19) -3.8453 estimate D2E/DX2 ! ! D18 D(13,1,17,18) 3.9764 estimate D2E/DX2 ! ! D19 D(13,1,17,19) -144.2084 estimate D2E/DX2 ! ! D20 D(1,2,3,4) 179.9684 estimate D2E/DX2 ! ! D21 D(1,2,3,12) 0.0479 estimate D2E/DX2 ! ! D22 D(7,2,3,4) -0.1917 estimate D2E/DX2 ! ! D23 D(7,2,3,12) 179.8878 estimate D2E/DX2 ! ! D24 D(1,2,7,6) 179.9634 estimate D2E/DX2 ! ! D25 D(1,2,7,8) -0.0288 estimate D2E/DX2 ! ! D26 D(3,2,7,6) 0.1216 estimate D2E/DX2 ! ! D27 D(3,2,7,8) -179.8707 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 0.1308 estimate D2E/DX2 ! ! D29 D(2,3,4,11) -179.9212 estimate D2E/DX2 ! ! D30 D(12,3,4,5) -179.9488 estimate D2E/DX2 ! ! D31 D(12,3,4,11) -0.0007 estimate D2E/DX2 ! ! D32 D(3,4,5,6) 0.0023 estimate D2E/DX2 ! ! D33 D(3,4,5,10) 179.9638 estimate D2E/DX2 ! ! D34 D(11,4,5,6) -179.9458 estimate D2E/DX2 ! ! D35 D(11,4,5,10) 0.0158 estimate D2E/DX2 ! ! D36 D(4,5,6,7) -0.072 estimate D2E/DX2 ! ! D37 D(4,5,6,9) 179.9578 estimate D2E/DX2 ! ! D38 D(10,5,6,7) 179.9664 estimate D2E/DX2 ! ! D39 D(10,5,6,9) -0.0038 estimate D2E/DX2 ! ! D40 D(5,6,7,2) 0.0097 estimate D2E/DX2 ! ! D41 D(5,6,7,8) -179.9981 estimate D2E/DX2 ! ! D42 D(9,6,7,2) 179.9798 estimate D2E/DX2 ! ! D43 D(9,6,7,8) -0.028 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= 120. 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 1.495035 3 6 0 1.151846 0.000000 2.186431 4 6 0 1.139015 0.000639 3.528666 5 6 0 -0.029462 -0.001369 4.188792 6 6 0 -1.183312 -0.004060 3.503334 7 6 0 -1.165866 -0.003273 2.161362 8 1 0 -2.114716 -0.005455 1.598249 9 1 0 -2.146334 -0.006421 4.042868 10 1 0 -0.041297 -0.001449 5.292786 11 1 0 2.089317 0.001949 4.090210 12 1 0 2.114366 0.000800 1.647012 13 6 0 0.400888 -1.234478 -0.784619 14 1 0 0.206288 -1.081930 -1.869910 15 1 0 1.482389 -1.458675 -0.644069 16 1 0 -0.191828 -2.114351 -0.447090 17 6 0 0.707267 1.480955 -0.659396 18 1 0 1.291850 1.333031 -1.595034 19 1 0 0.993014 2.236922 0.106303 20 35 0 -1.167207 1.228726 -0.856900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495035 0.000000 3 C 2.471281 1.343420 0.000000 4 C 3.707943 2.330882 1.342297 0.000000 5 C 4.188896 2.693918 2.324853 1.342053 0.000000 6 C 3.697782 2.330988 2.680898 2.322469 1.342099 7 C 2.455757 1.342850 2.317850 2.679927 2.324197 8 H 2.650746 2.117240 3.319099 3.783293 3.325540 9 H 4.577289 3.331403 3.784758 3.325353 2.121902 10 H 5.292947 3.797975 3.327617 2.122559 1.104057 11 H 4.592937 3.331694 2.122082 1.103815 2.121074 12 H 2.680148 2.119821 1.103366 2.119418 3.325154 13 C 1.516665 2.623256 3.303787 4.546952 5.142040 14 H 2.170182 3.540620 4.303319 5.584493 6.158820 15 H 2.177162 2.983450 3.201362 4.433872 5.269343 16 H 2.169601 2.877348 3.634746 4.695846 5.097300 17 C 1.768689 2.708326 3.238767 4.462915 5.122986 18 H 2.447444 3.604772 4.011988 5.296313 6.081048 19 H 2.449734 2.813978 3.058755 4.090825 4.766773 20 Br 1.899057 2.898920 4.018661 5.104904 5.316635 6 7 8 9 10 6 C 0.000000 7 C 1.342085 0.000000 8 H 2.120581 1.103366 0.000000 9 H 1.103864 2.121648 2.444824 0.000000 10 H 2.122815 3.327232 4.236589 2.448163 0.000000 11 H 3.324840 3.783741 4.887107 4.235924 2.446572 12 H 3.784261 3.320315 4.229367 4.888123 4.235393 13 C 4.733937 3.556598 3.676523 5.594738 6.216971 14 H 5.653720 4.392888 4.309755 6.453875 7.247962 15 H 5.140313 4.123335 4.480960 6.102791 6.300109 16 H 4.587180 3.494199 3.511176 5.331341 6.118267 17 C 4.807066 3.697059 3.907681 5.697949 6.179510 18 H 5.823023 4.683652 4.857293 6.738040 7.141441 19 H 4.614999 3.728607 4.112437 5.512227 5.742797 20 Br 4.531187 3.260020 2.906670 5.147038 6.371784 11 12 13 14 15 11 H 0.000000 12 H 2.443327 0.000000 13 C 5.305045 3.220985 0.000000 14 H 6.343787 4.145095 1.113103 0.000000 15 H 4.991511 2.788999 1.113401 1.809160 0.000000 16 H 5.501768 3.765323 1.113290 1.802444 1.808788 17 C 5.162972 3.080634 2.735530 2.878317 3.040144 18 H 5.893194 3.600310 2.835963 2.661962 2.955379 19 H 4.697713 2.937934 3.632488 3.941971 3.802628 20 Br 6.048456 4.306517 2.920877 2.872596 3.779918 16 17 18 19 20 16 H 0.000000 17 C 3.712099 0.000000 18 H 3.924732 1.113120 0.000000 19 H 4.543531 1.113297 1.949582 0.000000 20 Br 3.506490 1.901652 2.569568 2.571142 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582830 0.644845 0.350711 2 6 0 -0.850559 0.261840 0.166769 3 6 0 -1.721901 1.103123 -0.414422 4 6 0 -3.006328 0.747668 -0.574608 5 6 0 -3.428209 -0.453773 -0.150742 6 6 0 -2.562787 -1.297298 0.432988 7 6 0 -1.279135 -0.938388 0.589879 8 1 0 -0.568001 -1.632202 1.069803 9 1 0 -2.906308 -2.286055 0.783512 10 1 0 -4.484556 -0.747032 -0.281403 11 1 0 -3.716411 1.443510 -1.054186 12 1 0 -1.378741 2.092016 -0.763349 13 6 0 0.992038 1.682605 1.378270 14 1 0 2.101224 1.728983 1.459231 15 1 0 0.612431 2.690403 1.095596 16 1 0 0.582891 1.415846 2.378697 17 6 0 1.411554 0.860502 -1.196857 18 1 0 2.170403 1.674852 -1.201281 19 1 0 0.791367 0.621632 -2.090021 20 35 0 1.884877 -0.647677 -0.139672 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1084919 0.6013979 0.5427233 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 772.7499099836 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 3.23D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.31804240 A.U. after 18 cycles NFock= 18 Conv=0.39D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.18103 -62.14218 -56.66132 -56.66014 -56.65719 Alpha occ. eigenvalues -- -10.47400 -10.46105 -10.36917 -10.34940 -10.32923 Alpha occ. eigenvalues -- -10.32786 -10.31600 -10.31509 -10.31335 -8.85348 Alpha occ. eigenvalues -- -6.80415 -6.80043 -6.79026 -2.92226 -2.92209 Alpha occ. eigenvalues -- -2.91366 -2.91067 -2.90886 -1.11763 -1.02897 Alpha occ. eigenvalues -- -0.94606 -0.90069 -0.89554 -0.86188 -0.79624 Alpha occ. eigenvalues -- -0.75425 -0.72924 -0.68742 -0.66169 -0.63295 Alpha occ. eigenvalues -- -0.62402 -0.60526 -0.58944 -0.58242 -0.57375 Alpha occ. eigenvalues -- -0.56151 -0.54994 -0.52603 -0.51194 -0.49362 Alpha occ. eigenvalues -- -0.48520 -0.47512 -0.40122 -0.39869 Alpha virt. eigenvalues -- -0.24792 -0.18307 -0.15376 -0.12955 -0.10398 Alpha virt. eigenvalues -- -0.07157 -0.05224 -0.03717 -0.02418 -0.00281 Alpha virt. eigenvalues -- 0.00461 0.01545 0.02710 0.03641 0.06501 Alpha virt. eigenvalues -- 0.07525 0.07951 0.09951 0.10819 0.16919 Alpha virt. eigenvalues -- 0.18772 0.19614 0.20543 0.22252 0.22664 Alpha virt. eigenvalues -- 0.24084 0.26762 0.28095 0.29789 0.30587 Alpha virt. eigenvalues -- 0.33129 0.34330 0.38014 0.39370 0.41035 Alpha virt. eigenvalues -- 0.41858 0.44847 0.46017 0.46519 0.48032 Alpha virt. eigenvalues -- 0.48747 0.49162 0.49573 0.50524 0.51245 Alpha virt. eigenvalues -- 0.53634 0.55539 0.58116 0.60410 0.63225 Alpha virt. eigenvalues -- 0.64563 0.65872 0.67369 0.67688 0.68790 Alpha virt. eigenvalues -- 0.70308 0.70535 0.71795 0.72128 0.73502 Alpha virt. eigenvalues -- 0.75532 0.77159 0.79037 0.79556 0.84392 Alpha virt. eigenvalues -- 0.85387 0.88664 0.90401 0.94560 0.99695 Alpha virt. eigenvalues -- 1.02625 1.06847 1.07717 1.10540 1.13926 Alpha virt. eigenvalues -- 1.16923 1.26867 1.28604 1.31680 1.34783 Alpha virt. eigenvalues -- 1.35286 1.36958 1.37832 1.38587 1.44191 Alpha virt. eigenvalues -- 1.44759 1.53179 1.58138 1.65504 1.71357 Alpha virt. eigenvalues -- 1.71972 1.74212 1.78512 1.78926 1.80455 Alpha virt. eigenvalues -- 1.82813 1.84612 1.86598 1.90090 1.95244 Alpha virt. eigenvalues -- 1.99410 2.00927 2.03517 2.04662 2.06640 Alpha virt. eigenvalues -- 2.08067 2.10205 2.15365 2.16930 2.18065 Alpha virt. eigenvalues -- 2.21775 2.22589 2.25668 2.29879 2.46650 Alpha virt. eigenvalues -- 2.47324 2.49218 2.62377 2.65352 2.67313 Alpha virt. eigenvalues -- 2.69136 2.71808 2.78920 2.98739 3.42199 Alpha virt. eigenvalues -- 3.87858 3.98924 3.99687 4.02010 4.03671 Alpha virt. eigenvalues -- 4.20226 4.23994 4.30750 4.60768 8.43574 Alpha virt. eigenvalues -- 74.26714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292972 0.303109 -0.070083 0.007845 0.000469 0.009205 2 C 0.303109 4.718858 0.554039 -0.016766 -0.040907 -0.019170 3 C -0.070083 0.554039 4.936404 0.549513 -0.041411 -0.060401 4 C 0.007845 -0.016766 0.549513 4.803453 0.571116 -0.022378 5 C 0.000469 -0.040907 -0.041411 0.571116 4.790363 0.574331 6 C 0.009205 -0.019170 -0.060401 -0.022378 0.574331 4.799923 7 C -0.077832 0.546484 -0.031703 -0.060740 -0.041037 0.548826 8 H -0.015758 -0.065093 0.005846 0.000618 0.005405 -0.029254 9 H -0.000254 0.004109 0.001394 0.004688 -0.037129 0.357621 10 H 0.000011 0.001184 0.005352 -0.039676 0.360459 -0.039111 11 H -0.000233 0.003839 -0.036547 0.358614 -0.036911 0.004678 12 H -0.009330 -0.060595 0.360006 -0.032674 0.005339 0.000527 13 C 0.348246 -0.043018 -0.001523 0.000052 0.000023 -0.000116 14 H -0.028642 0.004435 -0.000018 0.000002 -0.000000 0.000002 15 H -0.023812 -0.004128 0.001740 0.000021 -0.000001 0.000011 16 H -0.032133 -0.002312 -0.000049 -0.000010 -0.000005 -0.000038 17 C 0.211634 -0.031018 -0.007382 0.000119 0.000049 -0.000197 18 H -0.016559 0.000109 0.000267 0.000002 -0.000000 0.000002 19 H -0.016259 0.004390 0.001673 -0.000060 -0.000020 -0.000027 20 Br 0.180141 -0.042036 0.004310 -0.000233 -0.000010 0.000164 7 8 9 10 11 12 1 C -0.077832 -0.015758 -0.000254 0.000011 -0.000233 -0.009330 2 C 0.546484 -0.065093 0.004109 0.001184 0.003839 -0.060595 3 C -0.031703 0.005846 0.001394 0.005352 -0.036547 0.360006 4 C -0.060740 0.000618 0.004688 -0.039676 0.358614 -0.032674 5 C -0.041037 0.005405 -0.037129 0.360459 -0.036911 0.005339 6 C 0.548826 -0.029254 0.357621 -0.039111 0.004678 0.000527 7 C 4.957950 0.359848 -0.036240 0.005426 0.001409 0.006048 8 H 0.359848 0.595535 -0.006430 -0.000204 0.000023 -0.000209 9 H -0.036240 -0.006430 0.543477 -0.006092 -0.000200 0.000023 10 H 0.005426 -0.000204 -0.006092 0.540811 -0.006016 -0.000199 11 H 0.001409 0.000023 -0.000200 -0.006016 0.540631 -0.006406 12 H 0.006048 -0.000209 0.000023 -0.000199 -0.006406 0.581779 13 C -0.000957 0.000259 0.000001 -0.000000 -0.000000 0.000555 14 H -0.000031 -0.000015 -0.000000 0.000000 -0.000000 -0.000043 15 H -0.000071 -0.000018 0.000000 -0.000000 -0.000002 0.001049 16 H 0.001239 0.000161 0.000001 -0.000000 0.000000 0.000032 17 C 0.000795 0.000463 0.000002 0.000000 -0.000006 0.002439 18 H -0.000052 -0.000007 -0.000000 0.000000 -0.000000 -0.000158 19 H 0.000639 0.000005 0.000000 -0.000000 0.000002 0.000403 20 Br -0.006586 0.004986 -0.000000 -0.000000 0.000003 0.000117 13 14 15 16 17 18 1 C 0.348246 -0.028642 -0.023812 -0.032133 0.211634 -0.016559 2 C -0.043018 0.004435 -0.004128 -0.002312 -0.031018 0.000109 3 C -0.001523 -0.000018 0.001740 -0.000049 -0.007382 0.000267 4 C 0.000052 0.000002 0.000021 -0.000010 0.000119 0.000002 5 C 0.000023 -0.000000 -0.000001 -0.000005 0.000049 -0.000000 6 C -0.000116 0.000002 0.000011 -0.000038 -0.000197 0.000002 7 C -0.000957 -0.000031 -0.000071 0.001239 0.000795 -0.000052 8 H 0.000259 -0.000015 -0.000018 0.000161 0.000463 -0.000007 9 H 0.000001 -0.000000 0.000000 0.000001 0.000002 -0.000000 10 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 11 H -0.000000 -0.000000 -0.000002 0.000000 -0.000006 -0.000000 12 H 0.000555 -0.000043 0.001049 0.000032 0.002439 -0.000158 13 C 5.137084 0.359505 0.369418 0.371521 -0.038507 0.003097 14 H 0.359505 0.517655 -0.021686 -0.021990 -0.002238 0.001043 15 H 0.369418 -0.021686 0.473659 -0.021252 -0.006167 0.000313 16 H 0.371521 -0.021990 -0.021252 0.480120 0.003841 -0.000063 17 C -0.038507 -0.002238 -0.006167 0.003841 5.321758 0.355281 18 H 0.003097 0.001043 0.000313 -0.000063 0.355281 0.427691 19 H 0.000858 -0.000023 0.000145 -0.000047 0.357183 -0.015771 20 Br -0.048853 -0.001546 0.004297 -0.001400 0.142575 -0.026067 19 20 1 C -0.016259 0.180141 2 C 0.004390 -0.042036 3 C 0.001673 0.004310 4 C -0.000060 -0.000233 5 C -0.000020 -0.000010 6 C -0.000027 0.000164 7 C 0.000639 -0.006586 8 H 0.000005 0.004986 9 H 0.000000 -0.000000 10 H -0.000000 -0.000000 11 H 0.000002 0.000003 12 H 0.000403 0.000117 13 C 0.000858 -0.048853 14 H -0.000023 -0.001546 15 H 0.000145 0.004297 16 H -0.000047 -0.001400 17 C 0.357183 0.142575 18 H -0.015771 -0.026067 19 H 0.412842 -0.024609 20 Br -0.024609 34.482511 Mulliken charges: 1 1 C -0.062739 2 C 0.184487 3 C -0.171429 4 C -0.123504 5 C -0.110123 6 C -0.124595 7 C -0.173414 8 H 0.143838 9 H 0.175031 10 H 0.178057 11 H 0.177121 12 H 0.151296 13 C -0.457647 14 H 0.193589 15 H 0.226483 16 H 0.222385 17 C -0.310624 18 H 0.270873 19 H 0.278676 20 Br 0.332238 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062739 2 C 0.184487 3 C -0.020133 4 C 0.053617 5 C 0.067934 6 C 0.050435 7 C -0.029576 13 C 0.184811 17 C 0.238925 20 Br 0.332238 Electronic spatial extent (au): = 2044.2378 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6519 Y= 1.6089 Z= -0.7870 Tot= 3.2001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.1731 YY= -57.1714 ZZ= -62.6753 XY= 2.5899 XZ= -0.2086 YZ= -2.5623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5002 YY= -2.4982 ZZ= -8.0020 XY= 2.5899 XZ= -0.2086 YZ= -2.5623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.5312 YYY= -12.6922 ZZZ= -7.1630 XYY= 23.1304 XXY= -11.5953 XXZ= -13.8606 XZZ= 31.1230 YZZ= 0.0661 YYZ= 1.7566 XYZ= 5.2827 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1428.5950 YYYY= -440.5627 ZZZZ= -256.4983 XXXY= -16.9599 XXXZ= 15.9017 YYYX= -24.1159 YYYZ= -5.2201 ZZZX= -11.1102 ZZZY= 4.3376 XXYY= -313.2398 XXZZ= -330.0073 YYZZ= -115.2468 XXYZ= -21.5107 YYXZ= -4.7168 ZZXY= -9.1530 N-N= 7.727499099836D+02 E-N=-8.466495535089D+03 KE= 2.901727365148D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.085762925 0.030187343 -0.004070712 2 6 -0.016631226 0.003100896 -0.058273623 3 6 0.069029402 0.000165762 -0.035470896 4 6 0.060144558 -0.001458674 0.033794817 5 6 -0.001410309 -0.000104320 0.070919038 6 6 -0.062905899 -0.001031632 0.033638432 7 6 -0.063492033 -0.001239547 -0.030311334 8 1 0.006666311 0.000385700 0.006232133 9 1 0.009266127 0.000098360 -0.005971025 10 1 0.000075360 0.000305825 -0.011073530 11 1 -0.008871185 0.000107901 -0.006705447 12 1 -0.007272421 0.000374118 0.005188082 13 6 -0.012409278 -0.007559241 -0.012061078 14 1 0.004460945 -0.004173883 0.010598627 15 1 -0.011991348 0.004499177 0.001967176 16 1 0.006712295 0.009126241 -0.003327105 17 6 0.014681930 -0.052712122 0.027674286 18 1 -0.012504245 0.007183463 0.013091438 19 1 -0.008054443 -0.009755557 -0.015214230 20 35 -0.051257467 0.022500190 -0.020625049 ------------------------------------------------------------------- Cartesian Forces: Max 0.085762925 RMS 0.028064666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066329589 RMS 0.017981896 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 --- 0.00545 0.00832 0.02028 0.02243 0.02842 Eigenvalues --- 0.02845 0.02850 0.02852 0.02854 0.02855 Eigenvalues --- 0.02855 0.02855 0.02900 0.04363 0.05700 Eigenvalues --- 0.05789 0.10747 0.15607 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18254 0.19676 Eigenvalues --- 0.20105 0.20631 0.22000 0.22000 0.23484 Eigenvalues --- 0.25000 0.30690 0.32243 0.32253 0.32254 Eigenvalues --- 0.32272 0.32274 0.32904 0.33237 0.33258 Eigenvalues --- 0.33264 0.33313 0.33313 0.50080 0.50326 Eigenvalues --- 0.56528 0.56643 0.56713 0.56742 RFO step: Lambda=-7.26540099D-02 EMin= 5.45498456D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.03699279 RMS(Int)= 0.00089153 Iteration 2 RMS(Cart)= 0.00077482 RMS(Int)= 0.00049337 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00049337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82521 0.00197 0.00000 0.00330 0.00330 2.82850 R2 2.86608 -0.00358 0.00000 -0.00634 -0.00634 2.85974 R3 3.34234 -0.06497 0.00000 -0.19996 -0.20056 3.14177 R4 3.58870 0.04518 0.00000 0.11322 0.11173 3.70043 R5 2.53870 0.06397 0.00000 0.06778 0.06779 2.60649 R6 2.53762 0.06633 0.00000 0.07018 0.07019 2.60781 R7 2.53657 0.05712 0.00000 0.06005 0.06005 2.59663 R8 2.08506 -0.00888 0.00000 -0.01473 -0.01473 2.07033 R9 2.53611 0.06222 0.00000 0.06515 0.06514 2.60125 R10 2.08591 -0.01105 0.00000 -0.01834 -0.01834 2.06756 R11 2.53620 0.06096 0.00000 0.06388 0.06387 2.60007 R12 2.08637 -0.01107 0.00000 -0.01840 -0.01840 2.06797 R13 2.53617 0.05751 0.00000 0.06051 0.06051 2.59669 R14 2.08600 -0.01100 0.00000 -0.01827 -0.01827 2.06773 R15 2.08506 -0.00891 0.00000 -0.01478 -0.01478 2.07028 R16 2.10346 -0.01169 0.00000 -0.01989 -0.01989 2.08357 R17 2.10402 -0.01231 0.00000 -0.02096 -0.02096 2.08306 R18 2.10381 -0.01180 0.00000 -0.02008 -0.02008 2.08373 R19 2.10349 -0.01853 0.00000 -0.03153 -0.03153 2.07196 R20 2.10383 -0.01916 0.00000 -0.03262 -0.03262 2.07121 R21 3.59360 0.01650 0.00000 0.05288 0.05491 3.64851 A1 2.11453 0.00236 0.00000 0.00212 0.00111 2.11563 A2 1.95284 0.00140 0.00000 0.01165 0.01210 1.96494 A3 2.03893 -0.00227 0.00000 -0.01137 -0.01166 2.02727 A4 1.96380 -0.00195 0.00000 0.00437 0.00498 1.96877 A5 2.04391 -0.00363 0.00000 -0.01328 -0.01308 2.03083 A6 2.11140 -0.01044 0.00000 -0.02229 -0.02231 2.08909 A7 2.09002 0.00831 0.00000 0.01682 0.01680 2.10681 A8 2.08177 0.00213 0.00000 0.00545 0.00546 2.08723 A9 2.10184 -0.00301 0.00000 -0.00647 -0.00645 2.09539 A10 2.09018 0.00252 0.00000 0.00616 0.00615 2.09633 A11 2.09117 0.00050 0.00000 0.00031 0.00030 2.09147 A12 2.09460 0.00134 0.00000 0.00253 0.00252 2.09712 A13 2.09495 -0.00198 0.00000 -0.00507 -0.00506 2.08988 A14 2.09364 0.00064 0.00000 0.00254 0.00254 2.09618 A15 2.09131 0.00166 0.00000 0.00290 0.00288 2.09419 A16 2.09576 -0.00079 0.00000 -0.00132 -0.00131 2.09445 A17 2.09612 -0.00088 0.00000 -0.00158 -0.00157 2.09455 A18 2.09384 -0.00038 0.00000 -0.00114 -0.00115 2.09269 A19 2.09487 0.00090 0.00000 0.00262 0.00262 2.09750 A20 2.09447 -0.00052 0.00000 -0.00148 -0.00148 2.09300 A21 2.10302 -0.00174 0.00000 -0.00328 -0.00326 2.09975 A22 2.08677 0.00291 0.00000 0.00754 0.00753 2.09430 A23 2.09340 -0.00117 0.00000 -0.00426 -0.00427 2.08913 A24 1.92479 0.00644 0.00000 0.02049 0.02050 1.94529 A25 1.93408 -0.00695 0.00000 -0.02192 -0.02191 1.91217 A26 1.92380 0.00034 0.00000 0.00093 0.00082 1.92462 A27 1.89705 0.00025 0.00000 0.00079 0.00091 1.89796 A28 1.88687 -0.00146 0.00000 -0.00062 -0.00073 1.88615 A29 1.89624 0.00144 0.00000 0.00058 0.00049 1.89673 A30 1.99556 0.00656 0.00000 0.02275 0.02245 2.01801 A31 1.99851 0.00329 0.00000 0.01316 0.01278 2.01129 A32 2.13360 -0.00531 0.00000 -0.01278 -0.01371 2.11988 A33 1.99626 -0.00625 0.00000 -0.02272 -0.02437 1.97189 A34 1.99818 -0.00704 0.00000 -0.02468 -0.02605 1.97213 D1 1.25680 0.00333 0.00000 0.02566 0.02564 1.28244 D2 -1.88199 0.00453 0.00000 0.03436 0.03432 -1.84767 D3 -1.12525 0.00192 0.00000 0.00054 -0.00043 -1.12568 D4 2.01915 0.00312 0.00000 0.00924 0.00824 2.02740 D5 -2.33052 -0.00630 0.00000 -0.03304 -0.03201 -2.36253 D6 0.81388 -0.00510 0.00000 -0.02434 -0.02333 0.79054 D7 3.00906 -0.00266 0.00000 -0.01998 -0.01986 2.98920 D8 -1.17276 -0.00264 0.00000 -0.01980 -0.01980 -1.19256 D9 0.92695 -0.00513 0.00000 -0.03269 -0.03264 0.89431 D10 -0.89634 0.00007 0.00000 0.00811 0.00904 -0.88731 D11 1.20502 0.00010 0.00000 0.00829 0.00909 1.21412 D12 -2.97845 -0.00239 0.00000 -0.00461 -0.00375 -2.98220 D13 0.31441 0.00666 0.00000 0.03841 0.03755 0.35196 D14 2.41578 0.00668 0.00000 0.03859 0.03761 2.45338 D15 -1.76770 0.00419 0.00000 0.02569 0.02477 -1.74293 D16 2.51920 0.00444 0.00000 0.02852 0.02814 2.54734 D17 -0.06711 -0.00096 0.00000 -0.00398 -0.00350 -0.07061 D18 0.06940 0.00136 0.00000 0.00704 0.00645 0.07585 D19 -2.51691 -0.00404 0.00000 -0.02546 -0.02520 -2.54211 D20 3.14104 0.00144 0.00000 0.01003 0.00995 -3.13220 D21 0.00084 0.00110 0.00000 0.00777 0.00770 0.00854 D22 -0.00335 0.00026 0.00000 0.00139 0.00139 -0.00196 D23 3.13963 -0.00009 0.00000 -0.00087 -0.00086 3.13878 D24 3.14095 -0.00130 0.00000 -0.00898 -0.00908 3.13188 D25 -0.00050 -0.00113 0.00000 -0.00787 -0.00796 -0.00846 D26 0.00212 -0.00010 0.00000 -0.00038 -0.00037 0.00175 D27 -3.13934 0.00007 0.00000 0.00072 0.00076 -3.13858 D28 0.00228 -0.00031 0.00000 -0.00188 -0.00189 0.00039 D29 -3.14022 -0.00007 0.00000 -0.00035 -0.00034 -3.14056 D30 -3.14070 0.00004 0.00000 0.00038 0.00035 -3.14035 D31 -0.00001 0.00028 0.00000 0.00192 0.00190 0.00189 D32 0.00004 0.00019 0.00000 0.00134 0.00135 0.00139 D33 3.14096 0.00028 0.00000 0.00184 0.00185 -3.14037 D34 -3.14065 -0.00005 0.00000 -0.00019 -0.00019 -3.14084 D35 0.00028 0.00004 0.00000 0.00031 0.00030 0.00058 D36 -0.00126 -0.00004 0.00000 -0.00035 -0.00034 -0.00160 D37 3.14086 -0.00001 0.00000 -0.00016 -0.00017 3.14068 D38 3.14101 -0.00013 0.00000 -0.00085 -0.00084 3.14017 D39 -0.00007 -0.00010 0.00000 -0.00066 -0.00067 -0.00074 D40 0.00017 -0.00000 0.00000 -0.00013 -0.00015 0.00002 D41 -3.14156 -0.00018 0.00000 -0.00124 -0.00127 3.14036 D42 3.14124 -0.00003 0.00000 -0.00031 -0.00031 3.14093 D43 -0.00049 -0.00021 0.00000 -0.00142 -0.00143 -0.00192 Item Value Threshold Converged? Maximum Force 0.066330 0.000450 NO RMS Force 0.017982 0.000300 NO Maximum Displacement 0.133930 0.001800 NO RMS Displacement 0.037032 0.001200 NO Predicted change in Energy=-3.607370D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029121 0.024572 -0.024658 2 6 0 0.001228 0.021046 1.471857 3 6 0 1.186428 0.016740 2.177360 4 6 0 1.169471 0.002308 3.551255 5 6 0 -0.029190 -0.008362 4.227948 6 6 0 -1.213930 -0.006244 3.528318 7 6 0 -1.198098 0.008430 2.154381 8 1 0 -2.143406 0.008896 1.600659 9 1 0 -2.168513 -0.015563 4.063058 10 1 0 -0.039772 -0.018690 5.322169 11 1 0 2.112678 -0.000066 4.105717 12 1 0 2.143473 0.024001 1.644168 13 6 0 0.408979 -1.215167 -0.804953 14 1 0 0.228620 -1.083193 -1.884644 15 1 0 1.477472 -1.436555 -0.648756 16 1 0 -0.184360 -2.079070 -0.462195 17 6 0 0.704906 1.410083 -0.647366 18 1 0 1.274655 1.283966 -1.575616 19 1 0 0.979035 2.170047 0.093312 20 35 0 -1.202575 1.264383 -0.907986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496779 0.000000 3 C 2.487630 1.379294 0.000000 4 C 3.753404 2.385170 1.374075 0.000000 5 C 4.253133 2.756416 2.383961 1.376523 0.000000 6 C 3.764274 2.388804 2.754511 2.383527 1.375898 7 C 2.500907 1.379993 2.384652 2.748942 2.380401 8 H 2.713259 2.148532 3.379414 3.844480 3.372367 9 H 4.641189 3.379858 3.848705 3.377040 2.145680 10 H 5.347446 3.850735 3.375596 2.144492 1.094321 11 H 4.626209 3.375779 2.139341 1.094108 2.145369 12 H 2.693597 2.149166 1.095574 2.141525 3.376008 13 C 1.513309 2.622660 3.319068 4.586626 5.194080 14 H 2.174049 3.540784 4.315915 5.622500 6.211723 15 H 2.149910 2.966631 3.191192 4.450313 5.300190 16 H 2.159242 2.861029 3.638507 4.719404 5.129265 17 C 1.662555 2.629770 3.186274 4.452647 5.130260 18 H 2.354336 3.536054 3.962130 5.285690 6.086993 19 H 2.349322 2.733990 3.003831 4.085673 4.780920 20 Br 1.958181 2.942563 4.096743 5.206175 5.419827 6 7 8 9 10 6 C 0.000000 7 C 1.374107 0.000000 8 H 2.140099 1.095543 0.000000 9 H 1.094195 2.141338 2.462649 0.000000 10 H 2.143993 3.373031 4.275006 2.473239 0.000000 11 H 3.376351 3.843049 4.938587 4.281431 2.472477 12 H 3.850076 3.380334 4.287126 4.944271 4.277391 13 C 4.782527 3.582952 3.714831 5.637380 6.258958 14 H 5.704465 4.420508 4.355055 6.500865 7.289949 15 H 5.170820 4.135727 4.501106 6.124837 6.321734 16 H 4.613113 3.497398 3.528857 5.354703 6.142063 17 C 4.808767 3.665493 3.889707 5.698868 6.183145 18 H 5.823044 4.653427 4.837114 6.733412 7.141714 19 H 4.620022 3.696012 4.085622 5.517502 5.759296 20 Br 4.614695 3.309913 2.958836 5.223273 6.466314 11 12 13 14 15 11 H 0.000000 12 H 2.461859 0.000000 13 C 5.337952 3.246875 0.000000 14 H 6.372382 4.164739 1.102579 0.000000 15 H 5.007195 2.798979 1.102310 1.792181 0.000000 16 H 5.519462 3.778688 1.102662 1.784849 1.791457 17 C 5.153846 3.040037 2.646572 2.823850 2.949612 18 H 5.884604 3.565020 2.754811 2.606363 2.881222 19 H 4.700418 2.892505 3.548453 3.880593 3.715735 20 Br 6.142226 4.387262 2.959035 2.917754 3.813780 16 17 18 19 20 16 H 0.000000 17 C 3.605450 0.000000 18 H 3.831246 1.096435 0.000000 19 H 4.440391 1.096037 1.912552 0.000000 20 Br 3.523375 1.930708 2.565693 2.565589 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580400 0.678535 0.330990 2 6 0 -0.846826 0.261406 0.159587 3 6 0 -1.747018 1.128972 -0.423024 4 6 0 -3.061413 0.757939 -0.573964 5 6 0 -3.484340 -0.479536 -0.144307 6 6 0 -2.590337 -1.347409 0.439346 7 6 0 -1.275635 -0.977455 0.590546 8 1 0 -0.566897 -1.670658 1.056783 9 1 0 -2.923346 -2.331497 0.782770 10 1 0 -4.531468 -0.772889 -0.266798 11 1 0 -3.770882 1.449806 -1.037694 12 1 0 -1.416411 2.115616 -0.765827 13 6 0 0.980868 1.690651 1.382348 14 1 0 2.077129 1.764674 1.474053 15 1 0 0.580278 2.681452 1.112295 16 1 0 0.574182 1.401428 2.365619 17 6 0 1.354664 0.916891 -1.120833 18 1 0 2.107019 1.714395 -1.131653 19 1 0 0.762241 0.677249 -2.011284 20 35 0 1.932742 -0.651701 -0.154926 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0686106 0.5863051 0.5253853 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 763.2910123134 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999976 -0.005758 -0.000955 -0.003847 Ang= -0.80 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.35634778 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.076401139 0.034857398 -0.005343588 2 6 -0.018460015 0.000896738 -0.020068155 3 6 0.027820288 0.001206554 -0.015187684 4 6 0.021004004 -0.001283022 0.013324129 5 6 -0.000093638 -0.000417170 0.026019159 6 6 -0.022359368 -0.000686682 0.012575231 7 6 -0.023306944 -0.001845174 -0.011597842 8 1 0.004206065 0.000356102 0.003081892 9 1 0.004697037 0.000211943 -0.003079210 10 1 0.000145603 0.000252329 -0.005563803 11 1 -0.004402014 0.000075045 -0.003386061 12 1 -0.003850309 0.000153238 0.002946408 13 6 -0.016952764 -0.006970361 -0.006821056 14 1 0.003070053 -0.001401733 0.004885765 15 1 -0.004743018 0.002713628 0.002397947 16 1 0.003995884 0.003807083 -0.001735785 17 6 0.001000089 -0.051299244 0.026020471 18 1 -0.005718912 0.005777579 0.004357416 19 1 -0.004063412 -0.001800829 -0.008029066 20 35 -0.038389768 0.015396577 -0.014796170 ------------------------------------------------------------------- Cartesian Forces: Max 0.076401139 RMS 0.017082267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055465234 RMS 0.008981613 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.83D-02 DEPred=-3.61D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D-01 9.5304D-01 Trust test= 1.06D+00 RLast= 3.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00545 0.00831 0.02034 0.02206 0.02842 Eigenvalues --- 0.02845 0.02850 0.02852 0.02854 0.02855 Eigenvalues --- 0.02855 0.02855 0.03018 0.04434 0.05651 Eigenvalues --- 0.05828 0.09155 0.12161 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16041 0.17818 0.19456 Eigenvalues --- 0.20237 0.20850 0.21999 0.22004 0.23479 Eigenvalues --- 0.24911 0.30693 0.32243 0.32248 0.32263 Eigenvalues --- 0.32270 0.32576 0.32923 0.33243 0.33260 Eigenvalues --- 0.33280 0.33297 0.33317 0.50378 0.50550 Eigenvalues --- 0.56520 0.56692 0.56736 0.72481 RFO step: Lambda=-2.92296176D-02 EMin= 5.45467939D-03 Quartic linear search produced a step of 1.33995. Iteration 1 RMS(Cart)= 0.06374877 RMS(Int)= 0.03771845 Iteration 2 RMS(Cart)= 0.03671044 RMS(Int)= 0.01629649 Iteration 3 RMS(Cart)= 0.02523413 RMS(Int)= 0.00463829 Iteration 4 RMS(Cart)= 0.00017274 RMS(Int)= 0.00463340 Iteration 5 RMS(Cart)= 0.00000134 RMS(Int)= 0.00463340 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00463340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82850 -0.00066 0.00442 -0.00973 -0.00532 2.82319 R2 2.85974 -0.00150 -0.00850 0.00125 -0.00725 2.85249 R3 3.14177 -0.05547 -0.26874 -0.30152 -0.57380 2.56798 R4 3.70043 0.03204 0.14971 0.09758 0.23068 3.93111 R5 2.60649 0.02312 0.09084 -0.02506 0.06582 2.67231 R6 2.60781 0.02175 0.09405 -0.03426 0.05982 2.66763 R7 2.59663 0.01994 0.08047 -0.02477 0.05570 2.65233 R8 2.07033 -0.00480 -0.01973 -0.00367 -0.02340 2.04693 R9 2.60125 0.02077 0.08728 -0.03050 0.05675 2.65800 R10 2.06756 -0.00551 -0.02458 -0.00180 -0.02638 2.04118 R11 2.60007 0.02107 0.08558 -0.02740 0.05814 2.65821 R12 2.06797 -0.00557 -0.02465 -0.00207 -0.02672 2.04124 R13 2.59669 0.01998 0.08108 -0.02559 0.05549 2.65217 R14 2.06773 -0.00560 -0.02448 -0.00250 -0.02698 2.04075 R15 2.07028 -0.00519 -0.01981 -0.00593 -0.02574 2.04453 R16 2.08357 -0.00545 -0.02665 0.00039 -0.02625 2.05732 R17 2.08306 -0.00480 -0.02809 0.00628 -0.02180 2.06126 R18 2.08373 -0.00567 -0.02691 -0.00064 -0.02755 2.05618 R19 2.07196 -0.00733 -0.04225 0.00886 -0.03339 2.03857 R20 2.07121 -0.00769 -0.04371 0.00844 -0.03527 2.03594 R21 3.64851 0.01217 0.07357 0.05967 0.15281 3.80132 A1 2.11563 -0.00003 0.00148 -0.01291 -0.02892 2.08671 A2 1.96494 0.00178 0.01622 0.04594 0.06359 2.02854 A3 2.02727 -0.00164 -0.01563 -0.03455 -0.05918 1.96809 A4 1.96877 0.00092 0.00667 0.05470 0.06437 2.03315 A5 2.03083 -0.00272 -0.01753 -0.04006 -0.06313 1.96770 A6 2.08909 -0.00767 -0.02989 -0.02130 -0.05131 2.03778 A7 2.10681 0.00611 0.02251 0.01700 0.03933 2.14614 A8 2.08723 0.00156 0.00732 0.00418 0.01148 2.09870 A9 2.09539 -0.00178 -0.00865 -0.00254 -0.01114 2.08425 A10 2.09633 0.00162 0.00824 0.00402 0.01221 2.10855 A11 2.09147 0.00017 0.00041 -0.00149 -0.00113 2.09034 A12 2.09712 0.00062 0.00338 0.00049 0.00385 2.10097 A13 2.08988 -0.00102 -0.00678 -0.00118 -0.00796 2.08192 A14 2.09618 0.00040 0.00341 0.00069 0.00410 2.10028 A15 2.09419 0.00056 0.00387 -0.00180 0.00200 2.09619 A16 2.09445 -0.00038 -0.00176 -0.00045 -0.00218 2.09226 A17 2.09455 -0.00018 -0.00210 0.00225 0.00018 2.09473 A18 2.09269 0.00030 -0.00154 0.00390 0.00233 2.09502 A19 2.09750 0.00025 0.00352 -0.00120 0.00234 2.09984 A20 2.09300 -0.00056 -0.00198 -0.00270 -0.00466 2.08833 A21 2.09975 -0.00125 -0.00437 -0.00422 -0.00855 2.09121 A22 2.09430 0.00117 0.01009 -0.00289 0.00718 2.10148 A23 2.08913 0.00008 -0.00572 0.00712 0.00137 2.09050 A24 1.94529 0.00326 0.02747 0.00429 0.03133 1.97662 A25 1.91217 -0.00589 -0.02935 -0.03503 -0.06416 1.84801 A26 1.92462 0.00167 0.00110 0.02087 0.02120 1.94582 A27 1.89796 0.00091 0.00122 0.00299 0.00479 1.90275 A28 1.88615 -0.00063 -0.00097 0.01140 0.00922 1.89537 A29 1.89673 0.00070 0.00065 -0.00428 -0.00378 1.89294 A30 2.01801 0.00586 0.03008 0.03857 0.06433 2.08234 A31 2.01129 0.00376 0.01712 0.03480 0.04763 2.05892 A32 2.11988 -0.00609 -0.01837 -0.03309 -0.05790 2.06198 A33 1.97189 -0.00600 -0.03266 -0.03610 -0.07845 1.89344 A34 1.97213 -0.00593 -0.03491 -0.03844 -0.08286 1.88927 D1 1.28244 0.00488 0.03436 0.13453 0.16638 1.44882 D2 -1.84767 0.00578 0.04598 0.14758 0.19089 -1.65678 D3 -1.12568 0.00087 -0.00058 -0.00693 -0.01427 -1.13995 D4 2.02740 0.00177 0.01105 0.00612 0.01024 2.03764 D5 -2.36253 -0.00529 -0.04289 -0.06398 -0.09735 -2.45988 D6 0.79054 -0.00439 -0.03127 -0.05092 -0.07284 0.71770 D7 2.98920 -0.00317 -0.02661 -0.08028 -0.10374 2.88547 D8 -1.19256 -0.00384 -0.02653 -0.09705 -0.12108 -1.31364 D9 0.89431 -0.00563 -0.04373 -0.11135 -0.15265 0.74166 D10 -0.88731 0.00117 0.01211 0.05808 0.07695 -0.81036 D11 1.21412 0.00050 0.01218 0.04131 0.05960 1.27371 D12 -2.98220 -0.00129 -0.00502 0.02700 0.02803 -2.95417 D13 0.35196 0.00672 0.05031 0.11709 0.15887 0.51083 D14 2.45338 0.00605 0.05039 0.10032 0.14152 2.59490 D15 -1.74293 0.00426 0.03319 0.08602 0.10995 -1.63299 D16 2.54734 0.00363 0.03771 0.07479 0.11224 2.65958 D17 -0.07061 -0.00068 -0.00469 0.01382 0.01486 -0.05575 D18 0.07585 0.00044 0.00864 -0.02517 -0.02229 0.05356 D19 -2.54211 -0.00388 -0.03376 -0.08614 -0.11967 -2.66178 D20 -3.13220 0.00109 0.01333 0.01577 0.02843 -3.10377 D21 0.00854 0.00073 0.01032 0.00880 0.01856 0.02710 D22 -0.00196 0.00023 0.00186 0.00295 0.00483 0.00287 D23 3.13878 -0.00012 -0.00115 -0.00402 -0.00504 3.13374 D24 3.13188 -0.00096 -0.01217 -0.01053 -0.02347 3.10840 D25 -0.00846 -0.00095 -0.01066 -0.01408 -0.02537 -0.03383 D26 0.00175 0.00000 -0.00049 0.00268 0.00226 0.00402 D27 -3.13858 0.00001 0.00101 -0.00087 0.00036 -3.13822 D28 0.00039 -0.00032 -0.00253 -0.00572 -0.00834 -0.00795 D29 -3.14056 -0.00012 -0.00046 -0.00299 -0.00342 3.13921 D30 -3.14035 0.00003 0.00047 0.00122 0.00141 -3.13893 D31 0.00189 0.00024 0.00254 0.00396 0.00634 0.00823 D32 0.00139 0.00017 0.00181 0.00285 0.00477 0.00616 D33 -3.14037 0.00025 0.00248 0.00402 0.00660 -3.13377 D34 -3.14084 -0.00003 -0.00026 0.00010 -0.00022 -3.14106 D35 0.00058 0.00005 0.00041 0.00128 0.00162 0.00219 D36 -0.00160 0.00006 -0.00045 0.00277 0.00241 0.00081 D37 3.14068 0.00005 -0.00023 0.00189 0.00160 -3.14090 D38 3.14017 -0.00002 -0.00112 0.00160 0.00057 3.14074 D39 -0.00074 -0.00003 -0.00090 0.00072 -0.00023 -0.00097 D40 0.00002 -0.00015 -0.00020 -0.00554 -0.00587 -0.00585 D41 3.14036 -0.00015 -0.00170 -0.00200 -0.00398 3.13638 D42 3.14093 -0.00014 -0.00042 -0.00466 -0.00507 3.13586 D43 -0.00192 -0.00014 -0.00192 -0.00112 -0.00318 -0.00510 Item Value Threshold Converged? Maximum Force 0.055465 0.000450 NO RMS Force 0.008982 0.000300 NO Maximum Displacement 0.326440 0.001800 NO RMS Displacement 0.080374 0.001200 NO Predicted change in Energy=-3.555063D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156344 0.115779 -0.049971 2 6 0 0.038778 0.089751 1.439135 3 6 0 1.247432 0.087783 2.173233 4 6 0 1.202942 0.017617 3.574324 5 6 0 -0.032204 -0.040576 4.244711 6 6 0 -1.233260 -0.036247 3.512485 7 6 0 -1.201203 0.025205 2.110728 8 1 0 -2.127388 0.023405 1.551504 9 1 0 -2.183464 -0.080174 4.023763 10 1 0 -0.057206 -0.087083 5.323598 11 1 0 2.127503 0.014014 4.132796 12 1 0 2.204117 0.129711 1.666977 13 6 0 0.385380 -1.173110 -0.801516 14 1 0 0.204403 -1.084764 -1.871412 15 1 0 1.432370 -1.431853 -0.638272 16 1 0 -0.233441 -1.978012 -0.410219 17 6 0 0.701619 1.237338 -0.589811 18 1 0 1.218401 1.171263 -1.534431 19 1 0 0.960597 2.043974 0.075776 20 35 0 -1.275499 1.327539 -0.949366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493966 0.000000 3 C 2.476671 1.414125 0.000000 4 C 3.773661 2.433005 1.403552 0.000000 5 C 4.301661 2.809498 2.438229 1.406553 0.000000 6 C 3.826905 2.435721 2.821845 2.437582 1.406665 7 C 2.553382 1.411650 2.450232 2.814620 2.434085 8 H 2.790822 2.170093 3.432216 3.896529 3.412807 9 H 4.701958 3.412848 3.901757 3.417499 2.162938 10 H 5.381636 3.889671 3.414302 2.158448 1.080179 11 H 4.625080 3.409445 2.149384 1.080146 2.163294 12 H 2.672355 2.177660 1.083190 2.157056 3.416847 13 C 1.509474 2.595277 3.343967 4.608059 5.188584 14 H 2.182031 3.516623 4.338425 5.645207 6.209127 15 H 2.090336 2.927968 3.201259 4.460893 5.284331 16 H 2.160017 2.787446 3.624186 4.682127 5.046040 17 C 1.358914 2.423414 3.042007 4.367959 5.054123 18 H 2.108467 3.376873 3.862842 5.237414 6.035813 19 H 2.092981 2.554894 2.882409 4.050270 4.765607 20 Br 2.080252 2.994057 4.201524 5.321873 5.513252 6 7 8 9 10 6 C 0.000000 7 C 1.403470 0.000000 8 H 2.156032 1.081921 0.000000 9 H 1.079917 2.153054 2.475063 0.000000 10 H 2.160051 3.412313 4.304249 2.492106 0.000000 11 H 3.417900 3.894762 4.976671 4.313374 2.490218 12 H 3.904997 3.435701 4.334348 4.984913 4.304819 13 C 4.745846 3.526240 3.644496 5.574655 6.236374 14 H 5.670327 4.366371 4.287381 6.439269 7.268561 15 H 5.126605 4.076239 4.425469 6.052756 6.290560 16 H 4.489732 3.362234 3.382464 5.202362 6.040143 17 C 4.711115 3.518936 3.749952 5.598625 6.107235 18 H 5.739345 4.522733 4.694132 6.635683 7.088242 19 H 4.577258 3.590241 3.974433 5.475739 5.754734 20 Br 4.665813 3.326524 2.946324 5.247672 6.544882 11 12 13 14 15 11 H 0.000000 12 H 2.469720 0.000000 13 C 5.365788 3.331457 0.000000 14 H 6.399698 4.241934 1.088685 0.000000 15 H 5.033570 2.889334 1.090773 1.774544 0.000000 16 H 5.493742 3.833919 1.088081 1.767678 1.767831 17 C 5.082586 2.928725 2.440305 2.698497 2.767838 18 H 5.855181 3.507916 2.593679 2.496278 2.761357 19 H 4.684209 2.782564 3.383806 3.761964 3.579638 20 Br 6.255728 4.515282 3.005599 2.976489 3.878605 16 17 18 19 20 16 H 0.000000 17 C 3.353367 0.000000 18 H 3.645495 1.078766 0.000000 19 H 4.223540 1.077375 1.849555 0.000000 20 Br 3.507596 2.011570 2.566372 2.562093 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556547 0.792391 0.230668 2 6 0 -0.837966 0.270459 0.108780 3 6 0 -1.794418 1.138207 -0.467381 4 6 0 -3.131168 0.722126 -0.567043 5 6 0 -3.516249 -0.550154 -0.107253 6 6 0 -2.562662 -1.412497 0.463487 7 6 0 -1.224615 -1.004242 0.576111 8 1 0 -0.495595 -1.668977 1.020195 9 1 0 -2.854486 -2.390289 0.817017 10 1 0 -4.545850 -0.864947 -0.194522 11 1 0 -3.860366 1.387530 -1.005476 12 1 0 -1.509209 2.121041 -0.822338 13 6 0 0.924997 1.665009 1.405953 14 1 0 1.999816 1.778933 1.536412 15 1 0 0.486194 2.642414 1.201220 16 1 0 0.501314 1.284565 2.333140 17 6 0 1.209731 1.038436 -0.935290 18 1 0 1.980601 1.792689 -0.959754 19 1 0 0.707550 0.794991 -1.856857 20 35 0 1.995567 -0.652467 -0.180492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0425741 0.5764676 0.5112214 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 756.5038043788 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 5.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999894 -0.009979 -0.001777 -0.010416 Ang= -1.67 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.37483696 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.008233819 -0.080415367 0.042331322 2 6 -0.010687798 -0.004085803 0.011635504 3 6 -0.010659692 0.001178865 0.005386094 4 6 -0.011045564 -0.000254149 -0.005604003 5 6 0.000779318 0.000467523 -0.013067629 6 6 0.012498716 0.000495875 -0.006432514 7 6 0.011076459 -0.003368205 0.006738417 8 1 -0.001953463 0.000336386 -0.001610937 9 1 -0.003241424 0.000117616 0.001696472 10 1 -0.000062332 -0.000140053 0.003552812 11 1 0.003028006 -0.000056731 0.001996461 12 1 0.002758134 0.000140243 -0.001174713 13 6 -0.014800351 -0.003863825 0.002801538 14 1 0.001722747 0.002148676 -0.003414651 15 1 0.004443753 -0.002248954 0.001328517 16 1 -0.000676318 -0.002336184 0.001624629 17 6 0.031326775 0.070592995 -0.034503546 18 1 0.004056651 0.004091263 -0.006538756 19 1 0.002919731 0.008863537 0.000473451 20 35 -0.013249528 0.008336291 -0.007218467 ------------------------------------------------------------------- Cartesian Forces: Max 0.080415367 RMS 0.017032137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096924522 RMS 0.010642415 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.85D-02 DEPred=-3.56D-02 R= 5.20D-01 TightC=F SS= 1.41D+00 RLast= 8.43D-01 DXNew= 8.4853D-01 2.5277D+00 Trust test= 5.20D-01 RLast= 8.43D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00545 0.00830 0.02041 0.02277 0.02842 Eigenvalues --- 0.02845 0.02850 0.02852 0.02854 0.02855 Eigenvalues --- 0.02855 0.02855 0.03129 0.04261 0.05372 Eigenvalues --- 0.06134 0.10055 0.13738 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16476 0.18118 0.21453 Eigenvalues --- 0.21661 0.21999 0.22004 0.23472 0.24807 Eigenvalues --- 0.29052 0.30733 0.32237 0.32246 0.32263 Eigenvalues --- 0.32269 0.32826 0.33011 0.33244 0.33261 Eigenvalues --- 0.33296 0.33311 0.33795 0.50648 0.50720 Eigenvalues --- 0.56506 0.56691 0.56735 0.71857 RFO step: Lambda=-2.34822020D-02 EMin= 5.45082697D-03 Quartic linear search produced a step of -0.29842. Iteration 1 RMS(Cart)= 0.08933624 RMS(Int)= 0.00664411 Iteration 2 RMS(Cart)= 0.01000353 RMS(Int)= 0.00110580 Iteration 3 RMS(Cart)= 0.00003471 RMS(Int)= 0.00110508 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00110508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82319 0.00379 0.00159 0.00512 0.00671 2.82989 R2 2.85249 0.00280 0.00216 0.00227 0.00443 2.85693 R3 2.56798 0.09692 0.17123 0.09412 0.26517 2.83315 R4 3.93111 0.01037 -0.06884 0.14240 0.07527 4.00637 R5 2.67231 -0.00818 -0.01964 0.01754 -0.00210 2.67021 R6 2.66763 -0.01064 -0.01785 0.01286 -0.00499 2.66264 R7 2.65233 -0.00869 -0.01662 0.01306 -0.00357 2.64876 R8 2.04693 0.00299 0.00698 -0.00431 0.00267 2.04960 R9 2.65800 -0.01038 -0.01693 0.01176 -0.00518 2.65282 R10 2.04118 0.00362 0.00787 -0.00451 0.00336 2.04454 R11 2.65821 -0.00944 -0.01735 0.01314 -0.00421 2.65400 R12 2.04124 0.00356 0.00798 -0.00477 0.00321 2.04445 R13 2.65217 -0.00922 -0.01656 0.01232 -0.00424 2.64794 R14 2.04075 0.00365 0.00805 -0.00469 0.00337 2.04411 R15 2.04453 0.00250 0.00768 -0.00607 0.00162 2.04615 R16 2.05732 0.00324 0.00784 -0.00515 0.00268 2.06000 R17 2.06126 0.00500 0.00651 -0.00029 0.00621 2.06747 R18 2.05618 0.00270 0.00822 -0.00667 0.00156 2.05773 R19 2.03857 0.00742 0.00996 -0.00086 0.00911 2.04768 R20 2.03594 0.00763 0.01052 -0.00124 0.00929 2.04523 R21 3.80132 0.00933 -0.04560 0.08885 0.04160 3.84292 A1 2.08671 -0.01164 0.00863 -0.03492 -0.03057 2.05614 A2 2.02854 0.00690 -0.01898 0.07643 0.05342 2.08195 A3 1.96809 0.00515 0.01766 -0.05835 -0.03976 1.92833 A4 2.03315 0.00828 -0.01921 0.07702 0.05365 2.08680 A5 1.96770 0.00380 0.01884 -0.06591 -0.04623 1.92147 A6 2.03778 -0.00192 0.01531 -0.02677 -0.01152 2.02626 A7 2.14614 0.00247 -0.01174 0.02214 0.01035 2.15649 A8 2.09870 -0.00057 -0.00343 0.00367 0.00021 2.09891 A9 2.08425 0.00058 0.00332 -0.00306 0.00027 2.08451 A10 2.10855 -0.00003 -0.00365 0.00557 0.00192 2.11047 A11 2.09034 -0.00055 0.00034 -0.00260 -0.00227 2.08808 A12 2.10097 -0.00049 -0.00115 0.00055 -0.00060 2.10037 A13 2.08192 0.00039 0.00238 -0.00276 -0.00038 2.08154 A14 2.10028 0.00010 -0.00122 0.00219 0.00096 2.10124 A15 2.09619 -0.00017 -0.00060 0.00026 -0.00034 2.09586 A16 2.09226 0.00006 0.00065 -0.00071 -0.00006 2.09221 A17 2.09473 0.00011 -0.00005 0.00044 0.00039 2.09512 A18 2.09502 0.00081 -0.00069 0.00262 0.00193 2.09695 A19 2.09984 -0.00035 -0.00070 0.00058 -0.00012 2.09972 A20 2.08833 -0.00045 0.00139 -0.00321 -0.00182 2.08652 A21 2.09121 -0.00016 0.00255 -0.00412 -0.00155 2.08965 A22 2.10148 -0.00032 -0.00214 0.00251 0.00036 2.10184 A23 2.09050 0.00047 -0.00041 0.00160 0.00118 2.09169 A24 1.97662 -0.00176 -0.00935 0.01234 0.00303 1.97965 A25 1.84801 0.00062 0.01915 -0.03317 -0.01410 1.83391 A26 1.94582 0.00067 -0.00633 0.01424 0.00802 1.95385 A27 1.90275 -0.00014 -0.00143 -0.00289 -0.00447 1.89828 A28 1.89537 0.00158 -0.00275 0.01794 0.01536 1.91073 A29 1.89294 -0.00104 0.00113 -0.01116 -0.01002 1.88292 A30 2.08234 0.00365 -0.01920 0.04867 0.02870 2.11104 A31 2.05892 0.00504 -0.01421 0.04611 0.03112 2.09004 A32 2.06198 -0.00559 0.01728 -0.04369 -0.02659 2.03539 A33 1.89344 0.00341 0.02341 -0.04892 -0.02239 1.87105 A34 1.88927 0.00443 0.02473 -0.05162 -0.02389 1.86538 D1 1.44882 0.00473 -0.04965 0.20382 0.15372 1.60254 D2 -1.65678 0.00525 -0.05697 0.23432 0.17694 -1.47984 D3 -1.13995 -0.00468 0.00426 -0.04314 -0.03770 -1.17765 D4 2.03764 -0.00416 -0.00306 -0.01264 -0.01448 2.02315 D5 -2.45988 0.00359 0.02905 -0.02010 0.00817 -2.45172 D6 0.71770 0.00411 0.02174 0.01040 0.03139 0.74909 D7 2.88547 -0.00195 0.03096 -0.09642 -0.06502 2.82045 D8 -1.31364 -0.00271 0.03613 -0.11464 -0.07793 -1.39157 D9 0.74166 -0.00323 0.04556 -0.14020 -0.09408 0.64758 D10 -0.81036 0.00705 -0.02296 0.15087 0.12678 -0.68358 D11 1.27371 0.00629 -0.01779 0.13265 0.11387 1.38758 D12 -2.95417 0.00577 -0.00836 0.10709 0.09772 -2.85645 D13 0.51083 -0.00136 -0.04741 0.12440 0.07742 0.58824 D14 2.59490 -0.00212 -0.04223 0.10618 0.06451 2.65941 D15 -1.63299 -0.00264 -0.03281 0.08062 0.04836 -1.58462 D16 2.65958 0.00421 -0.03350 0.15467 0.12498 2.78456 D17 -0.05575 -0.00224 -0.00443 0.03646 0.03319 -0.02257 D18 0.05356 0.00152 0.00665 -0.04832 -0.04279 0.01077 D19 -2.66178 -0.00493 0.03571 -0.16653 -0.13458 -2.79636 D20 -3.10377 0.00042 -0.00848 0.03129 0.02284 -3.08093 D21 0.02710 0.00028 -0.00554 0.02178 0.01626 0.04337 D22 0.00287 -0.00002 -0.00144 0.00210 0.00067 0.00354 D23 3.13374 -0.00015 0.00150 -0.00741 -0.00591 3.12784 D24 3.10840 -0.00036 0.00700 -0.02628 -0.01923 3.08918 D25 -0.03383 -0.00059 0.00757 -0.03052 -0.02291 -0.05673 D26 0.00402 0.00021 -0.00067 0.00582 0.00514 0.00915 D27 -3.13822 -0.00003 -0.00011 0.00158 0.00146 -3.13676 D28 -0.00795 -0.00013 0.00249 -0.00768 -0.00519 -0.01315 D29 3.13921 -0.00006 0.00102 -0.00298 -0.00197 3.13724 D30 -3.13893 0.00000 -0.00042 0.00168 0.00127 -3.13767 D31 0.00823 0.00007 -0.00189 0.00638 0.00449 0.01272 D32 0.00616 0.00009 -0.00142 0.00535 0.00391 0.01008 D33 -3.13377 0.00012 -0.00197 0.00683 0.00485 -3.12892 D34 -3.14106 0.00002 0.00006 0.00059 0.00065 -3.14041 D35 0.00219 0.00005 -0.00048 0.00206 0.00158 0.00378 D36 0.00081 0.00010 -0.00072 0.00269 0.00196 0.00277 D37 -3.14090 0.00011 -0.00048 0.00198 0.00150 -3.13940 D38 3.14074 0.00007 -0.00017 0.00121 0.00103 -3.14142 D39 -0.00097 0.00008 0.00007 0.00050 0.00057 -0.00040 D40 -0.00585 -0.00025 0.00175 -0.00821 -0.00645 -0.01230 D41 3.13638 -0.00002 0.00119 -0.00400 -0.00279 3.13358 D42 3.13586 -0.00026 0.00151 -0.00750 -0.00599 3.12986 D43 -0.00510 -0.00003 0.00095 -0.00329 -0.00234 -0.00744 Item Value Threshold Converged? Maximum Force 0.096925 0.000450 NO RMS Force 0.010642 0.000300 NO Maximum Displacement 0.315110 0.001800 NO RMS Displacement 0.096707 0.001200 NO Predicted change in Energy=-1.963437D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241186 0.113231 -0.031647 2 6 0 0.075514 0.091624 1.456520 3 6 0 1.267406 0.117090 2.215043 4 6 0 1.196986 0.025196 3.611916 5 6 0 -0.047237 -0.075315 4.254169 6 6 0 -1.230319 -0.096541 3.497655 7 6 0 -1.173102 -0.020873 2.099642 8 1 0 -2.087850 -0.045143 1.520805 9 1 0 -2.191070 -0.171844 3.988938 10 1 0 -0.093383 -0.133998 5.333468 11 1 0 2.111554 0.040875 4.189740 12 1 0 2.234950 0.190596 1.730460 13 6 0 0.315230 -1.213667 -0.752382 14 1 0 0.116854 -1.137747 -1.821592 15 1 0 1.343577 -1.558446 -0.608869 16 1 0 -0.350321 -1.954083 -0.311313 17 6 0 0.785474 1.344679 -0.691189 18 1 0 1.222551 1.299540 -1.681685 19 1 0 1.032884 2.210635 -0.090973 20 35 0 -1.234662 1.345752 -0.924677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497516 0.000000 3 C 2.469971 1.413016 0.000000 4 C 3.767872 2.430607 1.401663 0.000000 5 C 4.299646 2.805313 2.433792 1.403810 0.000000 6 C 3.829530 2.430399 2.815913 2.433041 1.404438 7 C 2.561364 1.409008 2.447127 2.811835 2.431568 8 H 2.803497 2.168635 3.430165 3.894591 3.411201 9 H 4.707679 3.408807 3.897595 3.414659 2.162333 10 H 5.381219 3.887179 3.411652 2.157345 1.081878 11 H 4.617750 3.408596 2.148912 1.081924 2.162876 12 H 2.661973 2.178992 1.084603 2.155134 3.412945 13 C 1.511820 2.576915 3.388682 4.621620 5.147114 14 H 2.187306 3.501296 4.380960 5.660577 6.170134 15 H 2.083975 2.931986 3.284464 4.510481 5.270975 16 H 2.168382 2.737057 3.645446 4.658694 4.946237 17 C 1.499236 2.585893 3.191460 4.519635 5.212136 18 H 2.256775 3.552898 4.072431 5.444890 6.223902 19 H 2.242635 2.793117 3.123402 4.302844 5.027175 20 Br 2.120081 2.993242 4.198548 5.313894 5.499987 6 7 8 9 10 6 C 0.000000 7 C 1.401228 0.000000 8 H 2.155443 1.082776 0.000000 9 H 1.081699 2.151393 2.473538 0.000000 10 H 2.159684 3.411191 4.303742 2.491884 0.000000 11 H 3.415550 3.893750 4.976505 4.312557 2.490069 12 H 3.900451 3.434506 4.334297 4.982142 4.302112 13 C 4.658273 3.431025 3.508221 5.463246 6.194370 14 H 5.585103 4.276385 4.150436 6.326274 7.228181 15 H 5.062178 4.004227 4.312805 5.962904 6.277362 16 H 4.328175 3.197964 3.165393 5.005686 5.936521 17 C 4.866924 3.672804 3.883364 5.750065 6.265411 18 H 5.898405 4.667020 4.798215 6.780395 7.280048 19 H 4.829431 3.826852 4.174368 5.719770 6.015841 20 Br 4.651586 3.319331 2.939881 5.230815 6.531199 11 12 13 14 15 11 H 0.000000 12 H 2.466921 0.000000 13 C 5.406036 3.438283 0.000000 14 H 6.442367 4.343720 1.090104 0.000000 15 H 5.116079 3.053875 1.094060 1.775538 0.000000 16 H 5.504559 3.930917 1.088905 1.779213 1.764754 17 C 5.223204 3.049143 2.601924 2.808434 2.957430 18 H 6.070272 3.727928 2.828966 2.680019 3.055105 19 H 4.918932 2.973742 3.560666 3.878894 3.817161 20 Br 6.249570 4.519109 2.997078 2.966280 3.896334 16 17 18 19 20 16 H 0.000000 17 C 3.509440 0.000000 18 H 3.864959 1.083585 0.000000 19 H 4.393937 1.082290 1.842942 0.000000 20 Br 3.470906 2.033585 2.571594 2.566097 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536056 0.836127 0.251728 2 6 0 -0.847712 0.283769 0.101263 3 6 0 -1.802351 1.148470 -0.479747 4 6 0 -3.135803 0.730004 -0.586751 5 6 0 -3.517894 -0.543193 -0.135467 6 6 0 -2.565917 -1.401805 0.438093 7 6 0 -1.232646 -0.989834 0.565015 8 1 0 -0.504272 -1.652874 1.014741 9 1 0 -2.855989 -2.384388 0.785167 10 1 0 -4.546876 -0.862950 -0.232483 11 1 0 -3.865262 1.395897 -1.028381 12 1 0 -1.520446 2.135947 -0.828722 13 6 0 0.883256 1.524124 1.552386 14 1 0 1.956305 1.613792 1.722250 15 1 0 0.455489 2.527431 1.466616 16 1 0 0.419870 1.035054 2.407838 17 6 0 1.350312 1.118778 -0.974977 18 1 0 2.190788 1.801854 -0.940859 19 1 0 0.940694 0.902377 -1.953105 20 35 0 1.980740 -0.650022 -0.194352 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0081699 0.5700857 0.5129443 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 751.3460969262 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 5.04D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 -0.019428 0.004465 0.002033 Ang= -2.30 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.38721016 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.009540562 -0.001084142 0.003166377 2 6 0.003696303 0.003423199 0.002473794 3 6 -0.008461844 0.001387347 0.005261621 4 6 -0.007696581 -0.000462382 -0.004344577 5 6 0.001305833 0.000591420 -0.009676651 6 6 0.009114398 0.000240542 -0.005547392 7 6 0.007829473 -0.003122507 0.005074667 8 1 -0.001566270 0.000652686 -0.001298224 9 1 -0.002184302 0.000027062 0.001057418 10 1 -0.000198779 -0.000083730 0.002391197 11 1 0.001880288 -0.000091518 0.001534817 12 1 0.001365236 0.000605083 -0.001000490 13 6 -0.001335221 0.006901548 -0.000722876 14 1 0.001674548 0.000893389 -0.002254611 15 1 0.003141794 -0.003194659 0.000177920 16 1 -0.001779694 0.000487817 0.002280278 17 6 -0.014573159 -0.012838198 0.005307328 18 1 0.002784203 -0.003277293 -0.001581410 19 1 0.001997598 0.000391658 0.004153061 20 35 -0.006534386 0.008552678 -0.006452246 ------------------------------------------------------------------- Cartesian Forces: Max 0.014573159 RMS 0.004721536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019504365 RMS 0.003375906 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.24D-02 DEPred=-1.96D-02 R= 6.30D-01 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 1.4270D+00 1.5281D+00 Trust test= 6.30D-01 RLast= 5.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00542 0.00810 0.02036 0.02196 0.02839 Eigenvalues --- 0.02845 0.02850 0.02852 0.02854 0.02855 Eigenvalues --- 0.02855 0.02855 0.02939 0.04102 0.05266 Eigenvalues --- 0.06223 0.11202 0.13423 0.15974 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16315 0.17430 0.21996 Eigenvalues --- 0.22002 0.22644 0.22841 0.23466 0.24789 Eigenvalues --- 0.30519 0.32212 0.32237 0.32262 0.32268 Eigenvalues --- 0.32489 0.32725 0.33183 0.33246 0.33262 Eigenvalues --- 0.33296 0.33314 0.42876 0.50629 0.50703 Eigenvalues --- 0.56505 0.56694 0.56740 0.70918 RFO step: Lambda=-3.96025211D-03 EMin= 5.41948438D-03 Quartic linear search produced a step of -0.17345. Iteration 1 RMS(Cart)= 0.07850959 RMS(Int)= 0.00273108 Iteration 2 RMS(Cart)= 0.00310993 RMS(Int)= 0.00037342 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00037339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82989 -0.00466 -0.00116 -0.00857 -0.00973 2.82016 R2 2.85693 -0.00413 -0.00077 -0.00939 -0.01016 2.84677 R3 2.83315 -0.01950 -0.04599 0.01962 -0.02649 2.80666 R4 4.00637 0.01223 -0.01306 0.07939 0.06626 4.07263 R5 2.67021 -0.00632 0.00036 -0.00933 -0.00897 2.66125 R6 2.66264 -0.00817 0.00087 -0.01245 -0.01159 2.65105 R7 2.64876 -0.00679 0.00062 -0.01032 -0.00971 2.63905 R8 2.04960 0.00171 -0.00046 0.00575 0.00529 2.05489 R9 2.65282 -0.00802 0.00090 -0.01238 -0.01148 2.64133 R10 2.04454 0.00241 -0.00058 0.00766 0.00708 2.05162 R11 2.65400 -0.00674 0.00073 -0.01047 -0.00974 2.64426 R12 2.04445 0.00240 -0.00056 0.00761 0.00706 2.05151 R13 2.64794 -0.00787 0.00073 -0.01221 -0.01147 2.63647 R14 2.04411 0.00242 -0.00058 0.00774 0.00716 2.05127 R15 2.04615 0.00200 -0.00028 0.00630 0.00602 2.05217 R16 2.06000 0.00197 -0.00047 0.00638 0.00591 2.06591 R17 2.06747 0.00398 -0.00108 0.01223 0.01115 2.07863 R18 2.05773 0.00168 -0.00027 0.00536 0.00509 2.06282 R19 2.04768 0.00271 -0.00158 0.01006 0.00848 2.05616 R20 2.04523 0.00307 -0.00161 0.01111 0.00950 2.05474 R21 3.84292 -0.00031 -0.00722 -0.00762 -0.01468 3.82824 A1 2.05614 0.00272 0.00530 0.00732 0.01277 2.06891 A2 2.08195 -0.00157 -0.00927 -0.00873 -0.01739 2.06456 A3 1.92833 0.00112 0.00690 0.02812 0.03465 1.96298 A4 2.08680 -0.00133 -0.00931 -0.00702 -0.01583 2.07098 A5 1.92147 -0.00097 0.00802 0.00925 0.01659 1.93806 A6 2.02626 0.00126 0.00200 0.00260 0.00460 2.03086 A7 2.15649 -0.00104 -0.00180 -0.00198 -0.00377 2.15272 A8 2.09891 -0.00025 -0.00004 -0.00132 -0.00135 2.09756 A9 2.08451 0.00059 -0.00005 0.00305 0.00301 2.08752 A10 2.11047 -0.00060 -0.00033 -0.00276 -0.00309 2.10738 A11 2.08808 0.00000 0.00039 -0.00031 0.00008 2.08816 A12 2.10037 -0.00079 0.00010 -0.00297 -0.00286 2.09751 A13 2.08154 0.00070 0.00007 0.00307 0.00314 2.08468 A14 2.10124 0.00008 -0.00017 -0.00011 -0.00028 2.10096 A15 2.09586 0.00003 0.00006 -0.00001 0.00005 2.09590 A16 2.09221 0.00008 0.00001 0.00054 0.00054 2.09275 A17 2.09512 -0.00011 -0.00007 -0.00053 -0.00060 2.09452 A18 2.09695 0.00073 -0.00034 0.00270 0.00236 2.09931 A19 2.09972 -0.00031 0.00002 -0.00094 -0.00092 2.09880 A20 2.08652 -0.00042 0.00032 -0.00176 -0.00145 2.08507 A21 2.08965 -0.00032 0.00027 -0.00148 -0.00121 2.08844 A22 2.10184 -0.00016 -0.00006 -0.00079 -0.00085 2.10099 A23 2.09169 0.00048 -0.00021 0.00225 0.00205 2.09373 A24 1.97965 -0.00020 -0.00052 -0.00166 -0.00222 1.97743 A25 1.83391 0.00318 0.00245 0.01760 0.02009 1.85400 A26 1.95385 -0.00370 -0.00139 -0.01957 -0.02094 1.93291 A27 1.89828 -0.00128 0.00078 -0.00513 -0.00438 1.89389 A28 1.91073 0.00220 -0.00266 0.01216 0.00945 1.92018 A29 1.88292 -0.00017 0.00174 -0.00328 -0.00142 1.88151 A30 2.11104 -0.00242 -0.00498 -0.01844 -0.02521 2.08583 A31 2.09004 -0.00248 -0.00540 -0.01579 -0.02300 2.06704 A32 2.03539 0.00297 0.00461 0.00586 0.00854 2.04393 A33 1.87105 -0.00229 0.00388 0.02404 0.02822 1.89927 A34 1.86538 -0.00066 0.00414 0.02444 0.02890 1.89428 D1 1.60254 0.00063 -0.02666 0.08073 0.05392 1.65647 D2 -1.47984 0.00105 -0.03069 0.09418 0.06335 -1.41649 D3 -1.17765 0.00145 0.00654 0.10726 0.11348 -1.06417 D4 2.02315 0.00187 0.00251 0.12070 0.12291 2.14606 D5 -2.45172 0.00270 -0.00142 0.12729 0.12632 -2.32540 D6 0.74909 0.00312 -0.00544 0.14073 0.13574 0.88483 D7 2.82045 0.00177 0.01128 0.06977 0.08101 2.90145 D8 -1.39157 0.00214 0.01352 0.07390 0.08741 -1.30416 D9 0.64758 0.00193 0.01632 0.07043 0.08666 0.73424 D10 -0.68358 0.00089 -0.02199 0.04281 0.02092 -0.66266 D11 1.38758 0.00126 -0.01975 0.04694 0.02733 1.41491 D12 -2.85645 0.00106 -0.01695 0.04348 0.02658 -2.82987 D13 0.58824 -0.00129 -0.01343 0.01438 0.00090 0.58915 D14 2.65941 -0.00092 -0.01119 0.01851 0.00731 2.66672 D15 -1.58462 -0.00112 -0.00839 0.01504 0.00656 -1.57807 D16 2.78456 -0.00352 -0.02168 -0.07298 -0.09444 2.69012 D17 -0.02257 0.00266 -0.00576 0.02434 0.01781 -0.00475 D18 0.01077 -0.00352 0.00742 -0.04896 -0.04078 -0.03001 D19 -2.79636 0.00265 0.02334 0.04836 0.07147 -2.72488 D20 -3.08093 0.00065 -0.00396 0.01705 0.01313 -3.06779 D21 0.04337 0.00059 -0.00282 0.01588 0.01310 0.05647 D22 0.00354 0.00022 -0.00012 0.00405 0.00393 0.00747 D23 3.12784 0.00015 0.00102 0.00288 0.00390 3.13173 D24 3.08918 -0.00053 0.00334 -0.01580 -0.01241 3.07676 D25 -0.05673 -0.00069 0.00397 -0.02021 -0.01620 -0.07293 D26 0.00915 -0.00014 -0.00089 -0.00194 -0.00283 0.00632 D27 -3.13676 -0.00030 -0.00025 -0.00635 -0.00661 3.13981 D28 -0.01315 -0.00015 0.00090 -0.00339 -0.00248 -0.01563 D29 3.13724 -0.00011 0.00034 -0.00237 -0.00203 3.13521 D30 -3.13767 -0.00008 -0.00022 -0.00222 -0.00242 -3.14008 D31 0.01272 -0.00004 -0.00078 -0.00119 -0.00196 0.01076 D32 0.01008 0.00001 -0.00068 0.00064 -0.00005 0.01003 D33 -3.12892 0.00010 -0.00084 0.00255 0.00171 -3.12722 D34 -3.14041 -0.00003 -0.00011 -0.00038 -0.00049 -3.14090 D35 0.00378 0.00006 -0.00027 0.00153 0.00126 0.00504 D36 0.00277 0.00006 -0.00034 0.00149 0.00115 0.00392 D37 -3.13940 0.00018 -0.00026 0.00423 0.00398 -3.13542 D38 -3.14142 -0.00002 -0.00018 -0.00042 -0.00061 3.14116 D39 -0.00040 0.00009 -0.00010 0.00232 0.00223 0.00182 D40 -0.01230 -0.00001 0.00112 -0.00085 0.00028 -0.01202 D41 3.13358 0.00016 0.00048 0.00355 0.00405 3.13764 D42 3.12986 -0.00012 0.00104 -0.00357 -0.00253 3.12733 D43 -0.00744 0.00004 0.00041 0.00083 0.00124 -0.00619 Item Value Threshold Converged? Maximum Force 0.019504 0.000450 NO RMS Force 0.003376 0.000300 NO Maximum Displacement 0.237623 0.001800 NO RMS Displacement 0.079306 0.001200 NO Predicted change in Energy=-2.667723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202951 0.112720 -0.029822 2 6 0 0.055722 0.098321 1.455194 3 6 0 1.245977 0.188499 2.202448 4 6 0 1.195512 0.091956 3.594719 5 6 0 -0.031310 -0.074337 4.243497 6 6 0 -1.213123 -0.156791 3.498839 7 6 0 -1.174206 -0.078408 2.106428 8 1 0 -2.094172 -0.146696 1.533444 9 1 0 -2.167941 -0.280183 4.000215 10 1 0 -0.066807 -0.135452 5.326806 11 1 0 2.115392 0.155853 4.167795 12 1 0 2.205279 0.316340 1.706623 13 6 0 0.262908 -1.203608 -0.759936 14 1 0 0.130891 -1.105016 -1.840681 15 1 0 1.263732 -1.617005 -0.566622 16 1 0 -0.470999 -1.903553 -0.356152 17 6 0 0.814152 1.308048 -0.665035 18 1 0 1.315249 1.207297 -1.625583 19 1 0 1.127747 2.130312 -0.026440 20 35 0 -1.180733 1.463265 -0.981707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492366 0.000000 3 C 2.465091 1.408271 0.000000 4 C 3.758046 2.424196 1.396526 0.000000 5 C 4.283821 2.794999 2.422071 1.397733 0.000000 6 C 3.811739 2.418995 2.801254 2.423343 1.399284 7 C 2.548854 1.402877 2.436749 2.803497 2.423487 8 H 2.790676 2.165226 3.422940 3.889451 3.406614 9 H 4.692196 3.400747 3.886704 3.408186 2.160266 10 H 5.369155 3.880599 3.404403 2.155294 1.085613 11 H 4.612948 3.406429 2.149311 1.085670 2.160335 12 H 2.658199 2.175165 1.087403 2.152877 3.404510 13 C 1.506446 2.577740 3.417617 4.638023 5.137719 14 H 2.183411 3.509482 4.389019 5.666545 6.172992 15 H 2.098895 2.913652 3.305739 4.499107 5.214806 16 H 2.150827 2.750620 3.724395 4.729556 4.969520 17 C 1.485218 2.556174 3.108427 4.446326 5.169089 18 H 2.231985 3.508193 3.961889 5.339463 6.156452 19 H 2.219445 2.733763 2.958472 4.155992 4.943304 20 Br 2.155142 3.054567 4.201523 5.335794 5.566700 6 7 8 9 10 6 C 0.000000 7 C 1.395158 0.000000 8 H 2.153863 1.085961 0.000000 9 H 1.085487 2.148174 2.471481 0.000000 10 H 2.157767 3.405939 4.301155 2.489087 0.000000 11 H 3.409437 3.889160 4.975115 4.308730 2.488003 12 H 3.888619 3.425870 4.327779 4.974078 4.297931 13 C 4.627273 3.398149 3.454343 5.424093 6.188546 14 H 5.587126 4.282158 4.153795 6.330960 7.235470 15 H 4.979459 3.931415 4.224643 5.866812 6.220758 16 H 4.296845 3.144830 3.048247 4.949028 5.965364 17 C 4.857308 3.681961 3.925295 5.760201 6.225909 18 H 5.874785 4.666725 4.841167 6.781947 7.214483 19 H 4.810208 3.837519 4.242495 5.734631 5.934466 20 Br 4.764549 3.451576 3.122872 5.369706 6.602581 11 12 13 14 15 11 H 0.000000 12 H 2.468036 0.000000 13 C 5.437129 3.488117 0.000000 14 H 6.452118 4.348184 1.093233 0.000000 15 H 5.126701 3.129214 1.099962 1.780081 0.000000 16 H 5.603273 4.042949 1.091597 1.789905 1.770791 17 C 5.135857 2.922923 2.573187 2.769814 2.961037 18 H 5.942137 3.562240 2.769337 2.606868 3.016742 19 H 4.739782 2.730398 3.521503 3.840904 3.788492 20 Br 6.252291 4.472989 3.040640 3.009030 3.954209 16 17 18 19 20 16 H 0.000000 17 C 3.472953 0.000000 18 H 3.805197 1.088072 0.000000 19 H 4.351640 1.087319 1.855902 0.000000 20 Br 3.497214 2.025819 2.590371 2.585840 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511846 0.794310 0.313730 2 6 0 -0.868805 0.260338 0.124429 3 6 0 -1.781914 1.106942 -0.533385 4 6 0 -3.114765 0.712406 -0.668049 5 6 0 -3.535444 -0.523717 -0.169364 6 6 0 -2.624413 -1.365855 0.477802 7 6 0 -1.293917 -0.975921 0.633356 8 1 0 -0.592128 -1.631977 1.139711 9 1 0 -2.946888 -2.328879 0.861045 10 1 0 -4.569611 -0.831781 -0.288311 11 1 0 -3.817765 1.369770 -1.170389 12 1 0 -1.464402 2.071089 -0.923324 13 6 0 0.849575 1.470669 1.616748 14 1 0 1.923325 1.614082 1.763897 15 1 0 0.366476 2.458344 1.584643 16 1 0 0.427245 0.919801 2.459225 17 6 0 1.305394 1.137903 -0.893787 18 1 0 2.091654 1.886712 -0.823205 19 1 0 0.854055 0.983973 -1.870957 20 35 0 2.029791 -0.634674 -0.232606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0163986 0.5549165 0.5080576 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 748.1358716021 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.87D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999975 -0.006493 0.002520 -0.001351 Ang= -0.81 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.39063692 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.018147556 -0.003847445 0.006807959 2 6 -0.000300616 0.002448963 -0.003701411 3 6 -0.001588654 0.003283009 0.001911952 4 6 -0.001205666 -0.000589226 -0.001204950 5 6 0.000507906 0.000197373 -0.001925797 6 6 0.000983347 0.000159006 -0.001872797 7 6 0.001267665 -0.003933266 0.001513639 8 1 0.000017291 0.000676654 -0.000425092 9 1 0.000121169 0.000199818 0.000048460 10 1 -0.000080983 0.000000434 -0.000116351 11 1 -0.000137134 -0.000208280 -0.000093764 12 1 -0.000066129 0.000191737 0.000008823 13 6 -0.006878574 0.003410900 -0.001264823 14 1 0.000933112 0.000123720 -0.000000661 15 1 -0.000383371 0.000019622 0.001106152 16 1 -0.000118867 -0.000756959 -0.000237471 17 6 -0.006897272 -0.007316239 0.003287026 18 1 -0.000575095 0.000030019 0.000085172 19 1 -0.000694563 -0.000003665 -0.000314712 20 35 -0.003051120 0.005913826 -0.003611354 ------------------------------------------------------------------- Cartesian Forces: Max 0.018147556 RMS 0.003397999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009816838 RMS 0.001758817 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -3.43D-03 DEPred=-2.67D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 2.4000D+00 1.0511D+00 Trust test= 1.28D+00 RLast= 3.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00421 0.00582 0.02036 0.02645 0.02832 Eigenvalues --- 0.02847 0.02848 0.02854 0.02854 0.02855 Eigenvalues --- 0.02855 0.02877 0.03048 0.04920 0.05439 Eigenvalues --- 0.06169 0.09479 0.12901 0.15930 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16072 0.17321 0.17828 0.21989 Eigenvalues --- 0.22043 0.22311 0.22519 0.23501 0.24757 Eigenvalues --- 0.30378 0.32138 0.32229 0.32262 0.32269 Eigenvalues --- 0.32339 0.32816 0.33245 0.33261 0.33294 Eigenvalues --- 0.33312 0.34116 0.38566 0.50577 0.50677 Eigenvalues --- 0.56505 0.56640 0.56732 0.69844 RFO step: Lambda=-6.37103628D-03 EMin= 4.21169314D-03 Quartic linear search produced a step of 0.61359. Iteration 1 RMS(Cart)= 0.14146375 RMS(Int)= 0.02105239 Iteration 2 RMS(Cart)= 0.05378066 RMS(Int)= 0.00107523 Iteration 3 RMS(Cart)= 0.00119018 RMS(Int)= 0.00072546 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00072546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82016 -0.00580 -0.00597 -0.02553 -0.03150 2.78866 R2 2.84677 -0.00251 -0.00623 -0.01438 -0.02061 2.82616 R3 2.80666 -0.00982 -0.01625 -0.02071 -0.03732 2.76934 R4 4.07263 0.00777 0.04065 0.13267 0.17233 4.24495 R5 2.66125 -0.00142 -0.00550 -0.00013 -0.00563 2.65561 R6 2.65105 -0.00171 -0.00711 -0.00287 -0.00997 2.64109 R7 2.63905 -0.00230 -0.00596 -0.00398 -0.00995 2.62910 R8 2.05489 -0.00004 0.00325 0.00113 0.00438 2.05927 R9 2.64133 -0.00171 -0.00705 -0.00340 -0.01046 2.63087 R10 2.05162 -0.00018 0.00434 0.00115 0.00549 2.05711 R11 2.64426 -0.00132 -0.00598 -0.00154 -0.00752 2.63674 R12 2.05151 -0.00011 0.00433 0.00135 0.00568 2.05719 R13 2.63647 -0.00284 -0.00704 -0.00627 -0.01330 2.62317 R14 2.05127 -0.00011 0.00439 0.00147 0.00586 2.05713 R15 2.05217 0.00017 0.00369 0.00187 0.00556 2.05773 R16 2.06591 -0.00010 0.00363 0.00065 0.00428 2.07019 R17 2.07863 -0.00016 0.00684 0.00367 0.01052 2.08914 R18 2.06282 0.00048 0.00312 0.00234 0.00546 2.06828 R19 2.05616 -0.00034 0.00520 0.00168 0.00688 2.06304 R20 2.05474 -0.00039 0.00583 0.00183 0.00766 2.06239 R21 3.82824 -0.00107 -0.00900 -0.01311 -0.02074 3.80750 A1 2.06891 0.00053 0.00784 0.00109 0.00663 2.07554 A2 2.06456 0.00005 -0.01067 0.02213 0.01025 2.07481 A3 1.96298 -0.00020 0.02126 -0.01936 0.00187 1.96485 A4 2.07098 0.00049 -0.00971 0.02494 0.01392 2.08489 A5 1.93806 -0.00082 0.01018 -0.03831 -0.02774 1.91032 A6 2.03086 0.00200 0.00282 0.00612 0.00885 2.03971 A7 2.15272 -0.00254 -0.00231 -0.01003 -0.01240 2.14032 A8 2.09756 0.00053 -0.00083 0.00307 0.00218 2.09974 A9 2.08752 -0.00041 0.00184 -0.00165 0.00016 2.08767 A10 2.10738 0.00018 -0.00189 0.00085 -0.00106 2.10632 A11 2.08816 0.00023 0.00005 0.00061 0.00064 2.08880 A12 2.09751 -0.00017 -0.00176 -0.00194 -0.00373 2.09378 A13 2.08468 0.00010 0.00192 0.00121 0.00315 2.08783 A14 2.10096 0.00007 -0.00017 0.00069 0.00053 2.10150 A15 2.09590 0.00041 0.00003 0.00264 0.00264 2.09854 A16 2.09275 -0.00012 0.00033 -0.00045 -0.00010 2.09265 A17 2.09452 -0.00029 -0.00037 -0.00220 -0.00256 2.09196 A18 2.09931 -0.00021 0.00145 0.00007 0.00152 2.10083 A19 2.09880 0.00000 -0.00056 -0.00034 -0.00090 2.09789 A20 2.08507 0.00021 -0.00089 0.00027 -0.00062 2.08445 A21 2.08844 -0.00016 -0.00074 -0.00241 -0.00317 2.08527 A22 2.10099 -0.00038 -0.00052 -0.00285 -0.00342 2.09757 A23 2.09373 0.00053 0.00126 0.00516 0.00636 2.10010 A24 1.97743 0.00002 -0.00136 0.00308 0.00168 1.97911 A25 1.85400 -0.00109 0.01233 -0.00965 0.00269 1.85669 A26 1.93291 0.00110 -0.01285 0.00453 -0.00832 1.92459 A27 1.89389 0.00037 -0.00269 -0.00151 -0.00421 1.88968 A28 1.92018 -0.00014 0.00580 0.01086 0.01661 1.93679 A29 1.88151 -0.00033 -0.00087 -0.00893 -0.00975 1.87176 A30 2.08583 -0.00009 -0.01547 -0.00336 -0.02180 2.06403 A31 2.06704 0.00011 -0.01411 -0.00001 -0.01711 2.04994 A32 2.04393 -0.00024 0.00524 -0.01106 -0.00928 2.03465 A33 1.89927 -0.00222 0.01732 -0.00974 0.00787 1.90714 A34 1.89428 -0.00165 0.01773 -0.00979 0.00843 1.90271 D1 1.65647 0.00324 0.03309 0.27409 0.30688 1.96334 D2 -1.41649 0.00340 0.03887 0.28822 0.32676 -1.08973 D3 -1.06417 0.00042 0.06963 0.14606 0.21513 -0.84904 D4 2.14606 0.00058 0.07542 0.16019 0.23501 2.38108 D5 -2.32540 0.00229 0.07751 0.19478 0.27319 -2.05221 D6 0.88483 0.00245 0.08329 0.20891 0.29308 1.17791 D7 2.90145 -0.00040 0.04970 -0.00769 0.04214 2.94359 D8 -1.30416 -0.00065 0.05364 -0.01410 0.03969 -1.26448 D9 0.73424 -0.00109 0.05317 -0.02788 0.02540 0.75963 D10 -0.66266 0.00232 0.01284 0.12010 0.13353 -0.52913 D11 1.41491 0.00208 0.01677 0.11370 0.13107 1.54598 D12 -2.82987 0.00164 0.01631 0.09992 0.11678 -2.71310 D13 0.58915 0.00027 0.00056 0.06253 0.06239 0.65153 D14 2.66672 0.00003 0.00449 0.05613 0.05993 2.72665 D15 -1.57807 -0.00042 0.00402 0.04235 0.04564 -1.53243 D16 2.69012 0.00092 -0.05795 0.02867 -0.02784 2.66227 D17 -0.00475 0.00150 0.01093 0.06665 0.07708 0.07233 D18 -0.03001 -0.00192 -0.02502 -0.09369 -0.11831 -0.14832 D19 -2.72488 -0.00134 0.04386 -0.05571 -0.01338 -2.73826 D20 -3.06779 0.00063 0.00806 0.02914 0.03737 -3.03043 D21 0.05647 0.00032 0.00804 0.01636 0.02454 0.08101 D22 0.00747 0.00035 0.00241 0.01493 0.01735 0.02482 D23 3.13173 0.00003 0.00239 0.00215 0.00452 3.13625 D24 3.07676 -0.00019 -0.00762 -0.01710 -0.02459 3.05217 D25 -0.07293 -0.00050 -0.00994 -0.03082 -0.04062 -0.11355 D26 0.00632 -0.00007 -0.00174 -0.00254 -0.00427 0.00205 D27 3.13981 -0.00038 -0.00406 -0.01626 -0.02029 3.11952 D28 -0.01563 -0.00035 -0.00152 -0.01601 -0.01749 -0.03311 D29 3.13521 -0.00028 -0.00124 -0.01194 -0.01317 3.12205 D30 -3.14008 -0.00004 -0.00148 -0.00336 -0.00477 3.13833 D31 0.01076 0.00004 -0.00120 0.00070 -0.00045 0.01030 D32 0.01003 0.00010 -0.00003 0.00480 0.00477 0.01479 D33 -3.12722 0.00016 0.00105 0.00764 0.00869 -3.11853 D34 -3.14090 0.00003 -0.00030 0.00070 0.00043 -3.14047 D35 0.00504 0.00008 0.00077 0.00354 0.00435 0.00939 D36 0.00392 0.00017 0.00070 0.00776 0.00847 0.01238 D37 -3.13542 0.00017 0.00244 0.00796 0.01043 -3.12499 D38 3.14116 0.00012 -0.00037 0.00492 0.00455 -3.13747 D39 0.00182 0.00012 0.00137 0.00512 0.00652 0.00834 D40 -0.01202 -0.00018 0.00017 -0.00881 -0.00862 -0.02064 D41 3.13764 0.00013 0.00249 0.00490 0.00748 -3.13807 D42 3.12733 -0.00018 -0.00155 -0.00901 -0.01057 3.11677 D43 -0.00619 0.00013 0.00076 0.00470 0.00553 -0.00066 Item Value Threshold Converged? Maximum Force 0.009817 0.000450 NO RMS Force 0.001759 0.000300 NO Maximum Displacement 0.619411 0.001800 NO RMS Displacement 0.192531 0.001200 NO Predicted change in Energy=-4.911733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236392 0.109471 -0.011799 2 6 0 0.078871 0.108716 1.455467 3 6 0 1.229061 0.374679 2.217811 4 6 0 1.177866 0.257740 3.603205 5 6 0 -0.018559 -0.082369 4.228590 6 6 0 -1.164177 -0.324123 3.469653 7 6 0 -1.118669 -0.242387 2.084688 8 1 0 -2.013915 -0.427975 1.493247 9 1 0 -2.103112 -0.574875 3.960112 10 1 0 -0.062697 -0.152514 5.314046 11 1 0 2.073558 0.445915 4.192549 12 1 0 2.167253 0.644118 1.733366 13 6 0 0.082567 -1.178401 -0.756352 14 1 0 0.020541 -1.048279 -1.842323 15 1 0 0.982852 -1.778797 -0.530081 16 1 0 -0.781367 -1.734026 -0.378458 17 6 0 0.932191 1.231204 -0.648335 18 1 0 1.443516 1.051560 -1.596022 19 1 0 1.367089 1.989526 0.005045 20 35 0 -0.993039 1.702377 -1.010378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475697 0.000000 3 C 2.454972 1.405291 0.000000 4 C 3.738530 2.417184 1.391262 0.000000 5 C 4.252376 2.781406 2.410120 1.392198 0.000000 6 C 3.777579 2.406130 2.789806 2.416934 1.395303 7 C 2.520963 1.397603 2.431116 2.798230 2.414987 8 H 2.760053 2.160837 3.418499 3.887106 3.403378 9 H 4.660224 3.391400 3.878227 3.403741 2.158704 10 H 5.340667 3.870003 3.396063 2.152739 1.088616 11 H 4.600535 3.403543 2.148917 1.088578 2.158087 12 H 2.657004 2.173758 1.089720 2.150458 3.395836 13 C 1.495538 2.559068 3.545723 4.718889 5.105013 14 H 2.176648 3.495348 4.468783 5.718292 6.147397 15 H 2.095561 2.884838 3.499856 4.611894 5.150305 16 H 2.137464 2.738429 3.902444 4.864089 4.953255 17 C 1.465469 2.532611 3.006087 4.368476 5.139435 18 H 2.203280 3.473153 3.879366 5.266182 6.111428 19 H 2.193938 2.701975 2.742830 3.997704 4.904192 20 Br 2.246333 3.125562 4.137839 5.299524 5.619761 6 7 8 9 10 6 C 0.000000 7 C 1.388120 0.000000 8 H 2.153838 1.088903 0.000000 9 H 1.088589 2.144036 2.472844 0.000000 10 H 2.155110 3.398810 4.299027 2.484919 0.000000 11 H 3.405653 3.886792 4.975676 4.305881 2.485852 12 H 3.879512 3.421491 4.323101 4.967933 4.292851 13 C 4.488126 3.223445 3.165291 5.233208 6.158188 14 H 5.490451 4.167575 3.955985 6.196956 7.212694 15 H 4.766936 3.689711 3.859947 5.579824 6.155631 16 H 4.116106 2.899285 2.593883 4.681221 5.951662 17 C 4.875616 3.721144 4.002348 5.806270 6.201167 18 H 5.861197 4.667624 4.866871 6.789292 7.174086 19 H 4.874811 3.935142 4.414775 5.853290 5.900688 20 Br 4.920027 3.657503 3.442198 5.578880 6.656162 11 12 13 14 15 11 H 0.000000 12 H 2.468936 0.000000 13 C 5.576206 3.723733 0.000000 14 H 6.547304 4.500904 1.095497 0.000000 15 H 5.333125 3.520869 1.105527 1.783727 0.000000 16 H 5.813506 4.337019 1.094488 1.804496 1.771288 17 C 5.035232 2.746370 2.557288 2.729974 3.012749 18 H 5.854171 3.431417 2.744076 2.548498 3.059308 19 H 4.518520 2.331840 3.502210 3.801870 3.825474 20 Br 6.168725 4.316884 3.085505 3.047226 4.031552 16 17 18 19 20 16 H 0.000000 17 C 3.435361 0.000000 18 H 3.767234 1.091712 0.000000 19 H 4.315990 1.091372 1.857158 0.000000 20 Br 3.500428 2.014843 2.589082 2.585293 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464088 0.746850 0.466894 2 6 0 -0.892548 0.245520 0.173823 3 6 0 -1.711308 1.059889 -0.626975 4 6 0 -3.042290 0.709027 -0.829446 5 6 0 -3.544703 -0.463806 -0.272437 6 6 0 -2.722635 -1.281335 0.503914 7 6 0 -1.401683 -0.926284 0.740350 8 1 0 -0.759817 -1.566446 1.343600 9 1 0 -3.111779 -2.206076 0.926343 10 1 0 -4.580478 -0.748306 -0.449394 11 1 0 -3.681480 1.349407 -1.434716 12 1 0 -1.322125 1.977393 -1.067669 13 6 0 0.804287 1.134446 1.870698 14 1 0 1.875140 1.303864 2.027810 15 1 0 0.270518 2.081702 2.070663 16 1 0 0.418229 0.389819 2.573830 17 6 0 1.289163 1.243244 -0.637844 18 1 0 2.047250 1.997557 -0.418414 19 1 0 0.832417 1.283700 -1.628217 20 35 0 2.073083 -0.590512 -0.350791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053895 0.5332103 0.5118962 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 744.3429106325 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.73D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998865 -0.047127 0.006523 0.002396 Ang= -5.46 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.39741433 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.012243571 -0.011555420 0.014525087 2 6 0.003811564 0.003038371 -0.013525586 3 6 0.003771233 0.005801275 0.002066323 4 6 0.005989499 0.001233243 0.000793449 5 6 -0.000091925 -0.000175127 0.005445958 6 6 -0.007583919 -0.001346509 0.000526222 7 6 -0.005857564 -0.006520594 0.000455469 8 1 0.001311932 0.000549772 0.001038563 9 1 0.001995010 0.000599261 -0.000630603 10 1 0.000077008 0.000002628 -0.002009652 11 1 -0.001740750 -0.000692652 -0.001164635 12 1 -0.001546418 -0.001007850 0.001355505 13 6 -0.005993404 0.001226561 -0.002291228 14 1 -0.000623066 -0.000624234 0.001983248 15 1 -0.002626556 0.002058976 0.000741297 16 1 0.001047998 -0.001462082 -0.002260468 17 6 0.000647118 0.000471207 -0.001372123 18 1 -0.001967187 0.002228718 0.001730691 19 1 -0.002255080 -0.000372812 -0.003687477 20 35 -0.000609064 0.006547268 -0.003720042 ------------------------------------------------------------------- Cartesian Forces: Max 0.014525087 RMS 0.004353718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007921736 RMS 0.002262692 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.78D-03 DEPred=-4.91D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 7.68D-01 DXNew= 2.4000D+00 2.3025D+00 Trust test= 1.38D+00 RLast= 7.68D-01 DXMaxT set to 2.30D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.00597 0.02010 0.02231 0.02830 Eigenvalues --- 0.02849 0.02850 0.02854 0.02855 0.02855 Eigenvalues --- 0.02855 0.02900 0.03029 0.05273 0.05530 Eigenvalues --- 0.06198 0.08491 0.12805 0.15894 0.15993 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16004 Eigenvalues --- 0.16059 0.16119 0.17607 0.17921 0.21982 Eigenvalues --- 0.22086 0.22843 0.23156 0.23771 0.24462 Eigenvalues --- 0.30529 0.32086 0.32250 0.32263 0.32268 Eigenvalues --- 0.32337 0.32833 0.33245 0.33261 0.33304 Eigenvalues --- 0.33315 0.35439 0.46829 0.50542 0.51575 Eigenvalues --- 0.56508 0.56711 0.56914 1.28307 RFO step: Lambda=-9.33949127D-03 EMin= 3.85778551D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14432422 RMS(Int)= 0.02925012 Iteration 2 RMS(Cart)= 0.07291844 RMS(Int)= 0.00200827 Iteration 3 RMS(Cart)= 0.00228520 RMS(Int)= 0.00108095 Iteration 4 RMS(Cart)= 0.00000264 RMS(Int)= 0.00108095 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78866 -0.00563 0.00000 -0.05591 -0.05591 2.73276 R2 2.82616 0.00072 0.00000 -0.02543 -0.02543 2.80073 R3 2.76934 0.00235 0.00000 -0.04836 -0.04811 2.72122 R4 4.24495 0.00762 0.00000 0.27890 0.27617 4.52112 R5 2.65561 0.00534 0.00000 0.00055 0.00056 2.65617 R6 2.64109 0.00792 0.00000 -0.00194 -0.00192 2.63917 R7 2.62910 0.00151 0.00000 -0.01196 -0.01197 2.61714 R8 2.05927 -0.00218 0.00000 0.00024 0.00024 2.05951 R9 2.63087 0.00468 0.00000 -0.00846 -0.00848 2.62239 R10 2.05711 -0.00218 0.00000 0.00237 0.00237 2.05948 R11 2.63674 0.00444 0.00000 -0.00438 -0.00439 2.63235 R12 2.05719 -0.00201 0.00000 0.00302 0.00302 2.06021 R13 2.62317 0.00152 0.00000 -0.01647 -0.01646 2.60671 R14 2.05713 -0.00214 0.00000 0.00287 0.00287 2.06000 R15 2.05773 -0.00174 0.00000 0.00292 0.00292 2.06065 R16 2.07019 -0.00201 0.00000 0.00083 0.00083 2.07102 R17 2.08914 -0.00310 0.00000 0.00776 0.00776 2.09690 R18 2.06828 -0.00087 0.00000 0.00488 0.00488 2.07316 R19 2.06304 -0.00279 0.00000 0.00311 0.00311 2.06615 R20 2.06239 -0.00337 0.00000 0.00270 0.00270 2.06509 R21 3.80750 -0.00171 0.00000 -0.03658 -0.03349 3.77401 A1 2.07554 -0.00082 0.00000 0.00580 0.00112 2.07667 A2 2.07481 0.00276 0.00000 0.02739 0.02328 2.09809 A3 1.96485 0.00057 0.00000 -0.00287 -0.00166 1.96320 A4 2.08489 -0.00088 0.00000 0.01716 0.01268 2.09757 A5 1.91032 -0.00037 0.00000 -0.04919 -0.04727 1.86305 A6 2.03971 0.00560 0.00000 0.02912 0.02900 2.06871 A7 2.14032 -0.00439 0.00000 -0.02923 -0.02926 2.11106 A8 2.09974 -0.00122 0.00000 -0.00158 -0.00163 2.09811 A9 2.08767 0.00004 0.00000 0.00124 0.00114 2.08881 A10 2.10632 0.00045 0.00000 0.00061 0.00054 2.10686 A11 2.08880 -0.00050 0.00000 -0.00249 -0.00257 2.08623 A12 2.09378 0.00036 0.00000 -0.00472 -0.00476 2.08902 A13 2.08783 -0.00013 0.00000 0.00457 0.00459 2.09241 A14 2.10150 -0.00023 0.00000 0.00010 0.00012 2.10162 A15 2.09854 0.00094 0.00000 0.00583 0.00578 2.10432 A16 2.09265 -0.00043 0.00000 -0.00125 -0.00123 2.09142 A17 2.09196 -0.00050 0.00000 -0.00458 -0.00456 2.08740 A18 2.10083 -0.00102 0.00000 -0.00134 -0.00135 2.09949 A19 2.09789 0.00013 0.00000 -0.00134 -0.00134 2.09656 A20 2.08445 0.00089 0.00000 0.00268 0.00269 2.08714 A21 2.08527 0.00089 0.00000 -0.00027 -0.00034 2.08493 A22 2.09757 -0.00035 0.00000 -0.00564 -0.00573 2.09184 A23 2.10010 -0.00055 0.00000 0.00539 0.00528 2.10538 A24 1.97911 0.00014 0.00000 0.00306 0.00299 1.98210 A25 1.85669 -0.00213 0.00000 -0.00477 -0.00476 1.85193 A26 1.92459 0.00401 0.00000 0.00647 0.00640 1.93100 A27 1.88968 0.00091 0.00000 -0.00253 -0.00252 1.88716 A28 1.93679 -0.00212 0.00000 0.01317 0.01306 1.94984 A29 1.87176 -0.00095 0.00000 -0.01782 -0.01781 1.85394 A30 2.06403 0.00131 0.00000 -0.01872 -0.02044 2.04359 A31 2.04994 0.00238 0.00000 -0.00755 -0.00929 2.04065 A32 2.03465 -0.00225 0.00000 -0.02393 -0.02587 2.00878 A33 1.90714 -0.00195 0.00000 -0.01565 -0.01734 1.88979 A34 1.90271 -0.00240 0.00000 -0.01412 -0.01598 1.88672 D1 1.96334 0.00377 0.00000 0.37253 0.37256 2.33590 D2 -1.08973 0.00383 0.00000 0.39425 0.39430 -0.69542 D3 -0.84904 0.00043 0.00000 0.20195 0.20085 -0.64819 D4 2.38108 0.00049 0.00000 0.22367 0.22260 2.60367 D5 -2.05221 0.00299 0.00000 0.30045 0.30148 -1.75073 D6 1.17791 0.00305 0.00000 0.32216 0.32323 1.50114 D7 2.94359 -0.00112 0.00000 -0.01533 -0.01478 2.92882 D8 -1.26448 -0.00131 0.00000 -0.01982 -0.01929 -1.28377 D9 0.75963 -0.00158 0.00000 -0.04021 -0.03971 0.71992 D10 -0.52913 0.00293 0.00000 0.15818 0.15890 -0.37023 D11 1.54598 0.00274 0.00000 0.15370 0.15439 1.70037 D12 -2.71310 0.00247 0.00000 0.13331 0.13397 -2.57913 D13 0.65153 -0.00080 0.00000 0.03487 0.03368 0.68521 D14 2.72665 -0.00099 0.00000 0.03039 0.02916 2.75581 D15 -1.53243 -0.00125 0.00000 0.00999 0.00875 -1.52368 D16 2.66227 0.00253 0.00000 0.00455 0.00544 2.66771 D17 0.07233 0.00054 0.00000 0.10582 0.10725 0.17958 D18 -0.14832 -0.00083 0.00000 -0.16480 -0.16616 -0.31448 D19 -2.73826 -0.00282 0.00000 -0.06353 -0.06435 -2.80261 D20 -3.03043 0.00039 0.00000 0.04341 0.04380 -2.98663 D21 0.08101 -0.00015 0.00000 0.01903 0.01932 0.10033 D22 0.02482 0.00015 0.00000 0.02069 0.02072 0.04554 D23 3.13625 -0.00039 0.00000 -0.00368 -0.00376 3.13249 D24 3.05217 0.00044 0.00000 -0.02071 -0.02036 3.03181 D25 -0.11355 0.00004 0.00000 -0.04531 -0.04494 -0.15849 D26 0.00205 0.00017 0.00000 0.00029 0.00028 0.00233 D27 3.11952 -0.00022 0.00000 -0.02431 -0.02430 3.09522 D28 -0.03311 -0.00031 0.00000 -0.02513 -0.02505 -0.05817 D29 3.12205 -0.00037 0.00000 -0.02162 -0.02160 3.10044 D30 3.13833 0.00021 0.00000 -0.00105 -0.00092 3.13741 D31 0.01030 0.00015 0.00000 0.00246 0.00253 0.01284 D32 0.01479 0.00017 0.00000 0.00900 0.00897 0.02376 D33 -3.11853 0.00006 0.00000 0.01044 0.01042 -3.10811 D34 -3.14047 0.00023 0.00000 0.00550 0.00553 -3.13494 D35 0.00939 0.00012 0.00000 0.00693 0.00699 0.01638 D36 0.01238 0.00016 0.00000 0.01217 0.01217 0.02455 D37 -3.12499 0.00004 0.00000 0.01099 0.01108 -3.11391 D38 -3.13747 0.00026 0.00000 0.01075 0.01073 -3.12674 D39 0.00834 0.00014 0.00000 0.00957 0.00963 0.01798 D40 -0.02064 -0.00030 0.00000 -0.01661 -0.01652 -0.03716 D41 -3.13807 0.00009 0.00000 0.00818 0.00841 -3.12966 D42 3.11677 -0.00018 0.00000 -0.01545 -0.01545 3.10132 D43 -0.00066 0.00021 0.00000 0.00934 0.00948 0.00882 Item Value Threshold Converged? Maximum Force 0.007922 0.000450 NO RMS Force 0.002263 0.000300 NO Maximum Displacement 0.641921 0.001800 NO RMS Displacement 0.213463 0.001200 NO Predicted change in Energy=-8.380878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.299800 0.085326 0.017886 2 6 0 0.129669 0.110789 1.453730 3 6 0 1.196379 0.565421 2.248157 4 6 0 1.132966 0.428699 3.624861 5 6 0 -0.011585 -0.091970 4.211928 6 6 0 -1.085721 -0.504293 3.426680 7 6 0 -1.012538 -0.426423 2.051413 8 1 0 -1.854265 -0.737281 1.431782 9 1 0 -1.991357 -0.888182 3.896559 10 1 0 -0.076210 -0.171455 5.297318 11 1 0 1.974298 0.744775 4.241292 12 1 0 2.095005 0.978283 1.790142 13 6 0 -0.117531 -1.122104 -0.733456 14 1 0 -0.149695 -0.973452 -1.818787 15 1 0 0.643162 -1.899548 -0.513887 16 1 0 -1.069675 -1.507440 -0.348095 17 6 0 1.039267 1.129502 -0.642802 18 1 0 1.528107 0.872823 -1.586509 19 1 0 1.596114 1.820782 -0.005410 20 35 0 -0.729969 1.957309 -1.058771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446112 0.000000 3 C 2.451215 1.405587 0.000000 4 C 3.717840 2.412774 1.384928 0.000000 5 C 4.209321 2.769245 2.397443 1.387710 0.000000 6 C 3.726552 2.397505 2.782298 2.415020 1.392980 7 C 2.473732 1.396588 2.429357 2.794666 2.404493 8 H 2.704770 2.157707 3.416127 3.884926 3.397220 9 H 4.608819 3.385868 3.871930 3.401380 2.157060 10 H 5.299030 3.859432 3.385240 2.149280 1.090214 11 H 4.590858 3.402219 2.147071 1.089831 2.155165 12 H 2.676010 2.174458 1.089845 2.143305 3.383520 13 C 1.482082 2.522878 3.669348 4.792041 5.052645 14 H 2.167123 3.458755 4.551931 5.765808 6.096360 15 H 2.083364 2.859483 3.743128 4.773874 5.101897 16 H 2.132207 2.702529 4.021477 4.938080 4.890492 17 C 1.440009 2.502117 2.949663 4.325835 5.115142 18 H 2.168634 3.432110 3.861244 5.245165 6.076458 19 H 2.166283 2.683958 2.610419 3.915517 4.901965 20 Br 2.392475 3.234390 4.072339 5.267218 5.700516 6 7 8 9 10 6 C 0.000000 7 C 1.379412 0.000000 8 H 2.150478 1.090449 0.000000 9 H 1.090107 2.139128 2.473194 0.000000 10 H 2.151553 3.387863 4.292319 2.478631 0.000000 11 H 3.404039 3.884387 4.974709 4.302535 2.481784 12 H 3.872119 3.420276 4.320685 4.961757 4.282097 13 C 4.315763 3.006743 2.802247 5.000298 6.105381 14 H 5.348941 4.002772 3.677980 6.005344 7.161532 15 H 4.523697 3.390015 3.372482 5.235989 6.105236 16 H 3.905827 2.632395 2.092054 4.387490 5.885789 17 C 4.872940 3.726875 4.020113 5.819065 6.182378 18 H 5.818987 4.623569 4.810713 6.749207 7.145028 19 H 4.937354 4.010676 4.529275 5.952629 5.906319 20 Br 5.128871 3.928774 3.837670 5.851770 6.734902 11 12 13 14 15 11 H 0.000000 12 H 2.465204 0.000000 13 C 5.710438 3.959229 0.000000 14 H 6.647421 4.676785 1.095936 0.000000 15 H 5.601437 3.962110 1.109633 1.785789 0.000000 16 H 5.949850 4.556982 1.097071 1.815059 1.764949 17 C 4.987652 2.656439 2.533008 2.686817 3.057559 18 H 5.846259 3.425532 2.723152 2.505534 3.101562 19 H 4.397192 2.045167 3.482414 3.760841 3.873955 20 Br 6.072394 4.129804 3.156532 3.082807 4.130101 16 17 18 19 20 16 H 0.000000 17 C 3.389388 0.000000 18 H 3.734674 1.093358 0.000000 19 H 4.277958 1.092801 1.844756 0.000000 20 Br 3.553160 1.997120 2.559985 2.557122 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380285 -0.456474 0.813000 2 6 0 -0.930215 -0.155555 0.280761 3 6 0 -1.626839 0.950534 0.797442 4 6 0 -2.950030 1.154231 0.442903 5 6 0 -3.554961 0.304735 -0.472605 6 6 0 -2.851396 -0.767496 -1.016398 7 6 0 -1.551034 -1.014966 -0.628335 8 1 0 -0.991450 -1.846094 -1.058652 9 1 0 -3.325285 -1.414936 -1.754356 10 1 0 -4.586760 0.481656 -0.776999 11 1 0 -3.504778 1.988694 0.871456 12 1 0 -1.153186 1.621623 1.513721 13 6 0 0.705608 -1.857326 1.171249 14 1 0 1.771763 -2.024473 1.362168 15 1 0 0.149394 -2.072933 2.106890 16 1 0 0.314943 -2.550342 0.415819 17 6 0 1.279104 0.609906 1.171585 18 1 0 2.016630 0.398644 1.950595 19 1 0 0.865682 1.621372 1.186803 20 35 0 2.143998 0.319750 -0.605002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0004461 0.5130663 0.5044964 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 739.3088363871 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.62D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.752046 -0.658993 0.008100 0.009482 Ang= -82.46 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.40458840 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003186423 -0.018220562 0.020534481 2 6 0.007161279 0.002396366 -0.017680226 3 6 0.008259713 0.006865715 0.003142162 4 6 0.010970563 0.005767002 0.001647009 5 6 -0.002088397 -0.001443896 0.011760858 6 6 -0.013460366 -0.004858981 0.003493631 7 6 -0.011462332 -0.007897384 0.000788592 8 1 0.001924297 0.000901937 0.003764129 9 1 0.002911562 0.001029570 -0.000831520 10 1 0.000307253 -0.000009873 -0.002820101 11 1 -0.002385532 -0.001014480 -0.001733364 12 1 -0.002060183 -0.002294093 0.002487316 13 6 -0.002010425 -0.004102724 -0.003808634 14 1 -0.001928293 -0.000563543 0.003017536 15 1 -0.003315234 0.003147917 -0.000756286 16 1 0.002363212 -0.001392847 -0.004925715 17 6 0.012516029 0.013224937 -0.011199401 18 1 -0.001121649 0.002613346 0.002868371 19 1 -0.002392255 -0.000987032 -0.005693838 20 35 -0.001002821 0.006838626 -0.004055000 ------------------------------------------------------------------- Cartesian Forces: Max 0.020534481 RMS 0.006722974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021957356 RMS 0.004317200 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -7.17D-03 DEPred=-8.38D-03 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 8.91D-01 DXNew= 3.8723D+00 2.6725D+00 Trust test= 8.56D-01 RLast= 8.91D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.00617 0.01033 0.02083 0.02806 Eigenvalues --- 0.02830 0.02851 0.02854 0.02855 0.02855 Eigenvalues --- 0.02855 0.02867 0.02894 0.05061 0.05667 Eigenvalues --- 0.06213 0.06542 0.12751 0.15828 0.15978 Eigenvalues --- 0.15996 0.15998 0.15999 0.16001 0.16010 Eigenvalues --- 0.16050 0.16182 0.17320 0.17583 0.21951 Eigenvalues --- 0.22046 0.23183 0.23387 0.23612 0.26205 Eigenvalues --- 0.30682 0.32166 0.32250 0.32262 0.32271 Eigenvalues --- 0.32557 0.32821 0.33246 0.33261 0.33314 Eigenvalues --- 0.33330 0.34258 0.47419 0.50524 0.52288 Eigenvalues --- 0.56506 0.56621 0.56948 1.26595 RFO step: Lambda=-4.40187698D-03 EMin= 3.34601380D-03 Quartic linear search produced a step of 0.30703. Iteration 1 RMS(Cart)= 0.07242733 RMS(Int)= 0.00694215 Iteration 2 RMS(Cart)= 0.00891460 RMS(Int)= 0.00129981 Iteration 3 RMS(Cart)= 0.00008069 RMS(Int)= 0.00129724 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00129724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73276 0.00397 -0.01717 -0.02025 -0.03741 2.69535 R2 2.80073 0.00703 -0.00781 0.00320 -0.00461 2.79612 R3 2.72122 0.02196 -0.01477 0.00192 -0.01159 2.70963 R4 4.52112 0.00774 0.08479 0.19010 0.27230 4.79342 R5 2.65617 0.01233 0.00017 0.01377 0.01397 2.67014 R6 2.63917 0.01877 -0.00059 0.02118 0.02063 2.65980 R7 2.61714 0.00482 -0.00367 -0.00461 -0.00830 2.60884 R8 2.05951 -0.00361 0.00007 -0.00819 -0.00811 2.05140 R9 2.62239 0.01074 -0.00260 0.00544 0.00280 2.62519 R10 2.05948 -0.00312 0.00073 -0.00600 -0.00528 2.05421 R11 2.63235 0.00827 -0.00135 0.00375 0.00238 2.63473 R12 2.06021 -0.00283 0.00093 -0.00489 -0.00396 2.05624 R13 2.60671 0.00686 -0.00505 -0.00313 -0.00818 2.59853 R14 2.06000 -0.00314 0.00088 -0.00576 -0.00488 2.05513 R15 2.06065 -0.00388 0.00090 -0.00854 -0.00764 2.05301 R16 2.07102 -0.00301 0.00025 -0.00630 -0.00605 2.06497 R17 2.09690 -0.00463 0.00238 -0.00635 -0.00396 2.09294 R18 2.07316 -0.00329 0.00150 -0.00629 -0.00479 2.06837 R19 2.06615 -0.00359 0.00096 -0.00606 -0.00510 2.06105 R20 2.06509 -0.00516 0.00083 -0.01084 -0.01001 2.05509 R21 3.77401 -0.00025 -0.01028 -0.01417 -0.02207 3.75195 A1 2.07667 0.00290 0.00034 0.01936 0.01513 2.09179 A2 2.09809 0.00465 0.00715 0.02317 0.02460 2.12269 A3 1.96320 0.00086 -0.00051 -0.00467 -0.00249 1.96071 A4 2.09757 -0.00730 0.00389 -0.02832 -0.02887 2.06870 A5 1.86305 -0.00169 -0.01451 -0.02944 -0.04411 1.81894 A6 2.06871 0.00468 0.00890 0.02385 0.03267 2.10137 A7 2.11106 0.00098 -0.00898 -0.00425 -0.01333 2.09774 A8 2.09811 -0.00559 -0.00050 -0.01762 -0.01809 2.08002 A9 2.08881 0.00186 0.00035 0.00693 0.00725 2.09606 A10 2.10686 0.00021 0.00017 0.00294 0.00302 2.10989 A11 2.08623 -0.00208 -0.00079 -0.01025 -0.01111 2.07512 A12 2.08902 0.00152 -0.00146 0.00173 0.00022 2.08924 A13 2.09241 -0.00071 0.00141 0.00010 0.00153 2.09395 A14 2.10162 -0.00080 0.00004 -0.00175 -0.00170 2.09993 A15 2.10432 0.00063 0.00177 0.00205 0.00376 2.10808 A16 2.09142 -0.00036 -0.00038 -0.00033 -0.00068 2.09074 A17 2.08740 -0.00027 -0.00140 -0.00173 -0.00310 2.08430 A18 2.09949 -0.00131 -0.00041 -0.00519 -0.00561 2.09388 A19 2.09656 0.00005 -0.00041 -0.00141 -0.00181 2.09474 A20 2.08714 0.00126 0.00082 0.00659 0.00742 2.09455 A21 2.08493 0.00291 -0.00010 0.01196 0.01179 2.09672 A22 2.09184 0.00049 -0.00176 0.00104 -0.00089 2.09095 A23 2.10538 -0.00341 0.00162 -0.01381 -0.01235 2.09303 A24 1.98210 -0.00055 0.00092 -0.00537 -0.00461 1.97749 A25 1.85193 -0.00053 -0.00146 -0.00657 -0.00802 1.84391 A26 1.93100 0.00613 0.00197 0.03902 0.04088 1.97188 A27 1.88716 0.00033 -0.00077 -0.00214 -0.00296 1.88420 A28 1.94984 -0.00379 0.00401 -0.01449 -0.01070 1.93915 A29 1.85394 -0.00168 -0.00547 -0.01183 -0.01722 1.83672 A30 2.04359 0.00136 -0.00628 0.00016 -0.00751 2.03607 A31 2.04065 0.00421 -0.00285 0.02117 0.01640 2.05705 A32 2.00878 -0.00319 -0.00794 -0.02724 -0.03607 1.97270 A33 1.88979 0.00111 -0.00533 -0.03263 -0.04095 1.84885 A34 1.88672 -0.00208 -0.00491 -0.03374 -0.04379 1.84293 D1 2.33590 0.00140 0.11439 0.04128 0.15732 2.49322 D2 -0.69542 0.00113 0.12106 0.02189 0.14451 -0.55092 D3 -0.64819 0.00026 0.06167 -0.05842 0.00123 -0.64696 D4 2.60367 -0.00001 0.06834 -0.07781 -0.01158 2.59209 D5 -1.75073 0.00242 0.09256 0.01130 0.10437 -1.64635 D6 1.50114 0.00215 0.09924 -0.00809 0.09156 1.59270 D7 2.92882 -0.00025 -0.00454 -0.03353 -0.03716 2.89166 D8 -1.28377 -0.00049 -0.00592 -0.04351 -0.04853 -1.33229 D9 0.71992 0.00025 -0.01219 -0.04183 -0.05323 0.66670 D10 -0.37023 0.00200 0.04879 0.07089 0.11893 -0.25130 D11 1.70037 0.00175 0.04740 0.06091 0.10756 1.80793 D12 -2.57913 0.00250 0.04113 0.06259 0.10286 -2.47626 D13 0.68521 -0.00225 0.01034 -0.01504 -0.00474 0.68047 D14 2.75581 -0.00250 0.00895 -0.02501 -0.01611 2.73971 D15 -1.52368 -0.00175 0.00269 -0.02333 -0.02081 -1.54449 D16 2.66771 0.00256 0.00167 0.04053 0.04116 2.70887 D17 0.17958 0.00017 0.03293 0.05956 0.09447 0.27405 D18 -0.31448 0.00046 -0.05102 -0.06476 -0.11684 -0.43133 D19 -2.80261 -0.00193 -0.01976 -0.04572 -0.06354 -2.86615 D20 -2.98663 -0.00092 0.01345 -0.01493 -0.00147 -2.98810 D21 0.10033 -0.00116 0.00593 -0.02338 -0.01750 0.08282 D22 0.04554 -0.00023 0.00636 0.00516 0.01148 0.05702 D23 3.13249 -0.00047 -0.00115 -0.00329 -0.00455 3.12794 D24 3.03181 0.00106 -0.00625 0.01830 0.01197 3.04378 D25 -0.15849 0.00061 -0.01380 -0.00110 -0.01501 -0.17350 D26 0.00233 0.00013 0.00009 -0.00403 -0.00388 -0.00154 D27 3.09522 -0.00032 -0.00746 -0.02343 -0.03086 3.06436 D28 -0.05817 0.00016 -0.00769 -0.00099 -0.00871 -0.06688 D29 3.10044 -0.00011 -0.00663 -0.00634 -0.01299 3.08746 D30 3.13741 0.00033 -0.00028 0.00695 0.00657 -3.13920 D31 0.01284 0.00006 0.00078 0.00160 0.00230 0.01513 D32 0.02376 -0.00016 0.00275 -0.00463 -0.00191 0.02185 D33 -3.10811 -0.00025 0.00320 -0.00295 0.00024 -3.10787 D34 -3.13494 0.00012 0.00170 0.00077 0.00241 -3.13253 D35 0.01638 0.00003 0.00215 0.00245 0.00456 0.02094 D36 0.02455 0.00004 0.00374 0.00549 0.00923 0.03378 D37 -3.11391 0.00002 0.00340 0.00773 0.01114 -3.10278 D38 -3.12674 0.00013 0.00329 0.00383 0.00710 -3.11964 D39 0.01798 0.00011 0.00296 0.00607 0.00901 0.02698 D40 -0.03716 0.00003 -0.00507 -0.00106 -0.00609 -0.04325 D41 -3.12966 0.00037 0.00258 0.01806 0.02060 -3.10906 D42 3.10132 0.00005 -0.00474 -0.00330 -0.00801 3.09331 D43 0.00882 0.00039 0.00291 0.01582 0.01868 0.02750 Item Value Threshold Converged? Maximum Force 0.021957 0.000450 NO RMS Force 0.004317 0.000300 NO Maximum Displacement 0.229059 0.001800 NO RMS Displacement 0.073869 0.001200 NO Predicted change in Energy=-3.525751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355222 0.044712 0.042837 2 6 0 0.183760 0.086827 1.458182 3 6 0 1.203954 0.605429 2.286895 4 6 0 1.112687 0.479113 3.658609 5 6 0 -0.022648 -0.087971 4.223664 6 6 0 -1.061922 -0.555651 3.420494 7 6 0 -0.952690 -0.494538 2.051118 8 1 0 -1.775245 -0.831118 1.426306 9 1 0 -1.960559 -0.964298 3.876753 10 1 0 -0.109767 -0.159497 5.305926 11 1 0 1.922113 0.833624 4.291699 12 1 0 2.097987 1.048415 1.859238 13 6 0 -0.172979 -1.101700 -0.729230 14 1 0 -0.208922 -0.918001 -1.805814 15 1 0 0.534043 -1.934802 -0.548414 16 1 0 -1.138819 -1.458364 -0.357814 17 6 0 1.033873 1.091718 -0.663712 18 1 0 1.487320 0.823516 -1.618694 19 1 0 1.639320 1.785625 -0.085268 20 35 0 -0.630505 2.078522 -1.108745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426315 0.000000 3 C 2.463848 1.412978 0.000000 4 C 3.719712 2.420469 1.380537 0.000000 5 C 4.199964 2.778677 2.395084 1.389193 0.000000 6 C 3.711779 2.411466 2.786996 2.419992 1.394237 7 C 2.456546 1.407507 2.432412 2.792455 2.397964 8 H 2.686998 2.163641 3.417588 3.878148 3.383648 9 H 4.591280 3.398890 3.873736 3.402332 2.154947 10 H 5.287534 3.866777 3.380166 2.148458 1.088117 11 H 4.596777 3.407109 2.141743 1.087039 2.153152 12 H 2.709975 2.179395 1.085552 2.129003 3.373273 13 C 1.479644 2.514883 3.729242 4.837875 5.057806 14 H 2.159303 3.437667 4.589916 5.792970 6.089192 15 H 2.073652 2.869863 3.865298 4.884757 5.147175 16 H 2.156831 2.726660 4.091737 4.995473 4.910576 17 C 1.433876 2.496985 2.995244 4.366228 5.137542 18 H 2.156123 3.421863 3.921924 5.301781 6.102782 19 H 2.167048 2.717868 2.685063 4.000116 4.983913 20 Br 2.536569 3.349476 4.131055 5.322075 5.787725 6 7 8 9 10 6 C 0.000000 7 C 1.375085 0.000000 8 H 2.135766 1.086404 0.000000 9 H 1.087526 2.137620 2.461050 0.000000 10 H 2.149044 3.378838 4.275084 2.472988 0.000000 11 H 3.404931 3.879267 4.965109 4.298820 2.478606 12 H 3.872412 3.424055 4.326893 4.959151 4.267656 13 C 4.278855 2.950751 2.699409 4.942611 6.108588 14 H 5.307844 3.950752 3.592704 5.946591 7.152763 15 H 4.494596 3.322996 3.232716 5.171752 6.151381 16 H 3.885411 2.601261 1.995385 4.341764 5.901183 17 C 4.877184 3.719266 3.994574 5.814606 6.205645 18 H 5.813274 4.599830 4.759640 6.729345 7.174076 19 H 5.006860 4.059778 4.559765 6.018206 5.992310 20 Br 5.257280 4.087685 4.025285 5.990240 6.813802 11 12 13 14 15 11 H 0.000000 12 H 2.448251 0.000000 13 C 5.774480 4.059612 0.000000 14 H 6.692471 4.756179 1.092736 0.000000 15 H 5.746096 4.140325 1.107536 1.779590 0.000000 16 H 6.020008 4.655769 1.094535 1.803720 1.749797 17 C 5.041000 2.738520 2.504370 2.624483 3.069682 18 H 5.926372 3.538291 2.693361 2.438264 3.108465 19 H 4.488219 2.129544 3.469259 3.699442 3.908672 20 Br 6.101674 4.161095 3.235300 3.105283 4.216267 16 17 18 19 20 16 H 0.000000 17 C 3.364088 0.000000 18 H 3.700460 1.090659 0.000000 19 H 4.279697 1.087506 1.816632 0.000000 20 Br 3.651279 1.985444 2.514014 2.507070 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306038 -0.605444 0.784830 2 6 0 -0.972361 -0.201988 0.297701 3 6 0 -1.639205 0.904274 0.870423 4 6 0 -2.946586 1.180127 0.523229 5 6 0 -3.576663 0.414469 -0.449718 6 6 0 -2.912948 -0.647383 -1.062782 7 6 0 -1.633400 -0.971891 -0.677672 8 1 0 -1.105760 -1.779903 -1.176657 9 1 0 -3.405162 -1.215828 -1.848472 10 1 0 -4.596431 0.650513 -0.746964 11 1 0 -3.474090 2.001027 1.002307 12 1 0 -1.160367 1.509422 1.633924 13 6 0 0.644674 -2.043786 0.861272 14 1 0 1.711623 -2.229521 1.006854 15 1 0 0.106549 -2.430636 1.748630 16 1 0 0.256159 -2.619796 0.015533 17 6 0 1.285079 0.352105 1.209773 18 1 0 2.028870 0.005545 1.928250 19 1 0 0.951664 1.369618 1.399965 20 35 0 2.210262 0.413048 -0.545878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9775340 0.5009812 0.4834405 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 732.1706383705 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.65D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.997841 -0.065324 0.002169 0.006358 Ang= -7.53 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.40775113 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.016919092 -0.015723464 0.015418954 2 6 0.005015282 -0.000670256 -0.007374049 3 6 0.007046026 0.005945836 -0.000321843 4 6 0.008402181 0.005189279 0.002281734 5 6 -0.002504093 -0.001604601 0.011107198 6 6 -0.009968450 -0.003851616 0.004332348 7 6 -0.008939091 -0.006053804 -0.001063386 8 1 0.000856912 -0.000185122 0.002275300 9 1 0.001380662 0.000404732 -0.000560194 10 1 0.000420187 0.000022969 -0.001197242 11 1 -0.001024968 -0.000259111 -0.000803793 12 1 -0.000230377 -0.000807210 -0.000640585 13 6 0.001859957 -0.006591117 -0.003961238 14 1 -0.001697916 0.000070507 0.001274418 15 1 -0.001643461 0.001361096 -0.001302827 16 1 0.001063566 0.000406776 -0.002712694 17 6 0.019072380 0.020746858 -0.016505634 18 1 0.000844162 -0.000538857 0.002199430 19 1 0.000894395 -0.001829797 -0.000158303 20 35 -0.003928260 0.003966903 -0.002287595 ------------------------------------------------------------------- Cartesian Forces: Max 0.020746858 RMS 0.006620404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029561498 RMS 0.004436321 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.16D-03 DEPred=-3.53D-03 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 4.4946D+00 1.4413D+00 Trust test= 8.97D-01 RLast= 4.80D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00596 0.01968 0.02179 0.02531 Eigenvalues --- 0.02840 0.02853 0.02855 0.02855 0.02856 Eigenvalues --- 0.02857 0.02866 0.02895 0.04987 0.05925 Eigenvalues --- 0.06199 0.06339 0.12794 0.15727 0.15955 Eigenvalues --- 0.15977 0.15993 0.15999 0.16000 0.16007 Eigenvalues --- 0.16034 0.16267 0.17181 0.17807 0.21966 Eigenvalues --- 0.22024 0.23024 0.23514 0.24115 0.28413 Eigenvalues --- 0.30506 0.32103 0.32246 0.32268 0.32303 Eigenvalues --- 0.32361 0.32841 0.33245 0.33261 0.33303 Eigenvalues --- 0.33357 0.36949 0.46291 0.50587 0.50892 Eigenvalues --- 0.56260 0.56525 0.56726 0.92974 RFO step: Lambda=-6.51965933D-03 EMin= 2.49820899D-03 Quartic linear search produced a step of 0.07756. Iteration 1 RMS(Cart)= 0.13847414 RMS(Int)= 0.00823789 Iteration 2 RMS(Cart)= 0.01609638 RMS(Int)= 0.00029552 Iteration 3 RMS(Cart)= 0.00013266 RMS(Int)= 0.00027594 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69535 0.00786 -0.00290 0.00764 0.00474 2.70008 R2 2.79612 0.00733 -0.00036 0.01362 0.01326 2.80939 R3 2.70963 0.02956 -0.00090 0.05693 0.05606 2.76570 R4 4.79342 0.00364 0.02112 0.13628 0.15773 4.95115 R5 2.67014 0.00934 0.00108 0.01015 0.01127 2.68141 R6 2.65980 0.01528 0.00160 0.01988 0.02152 2.68132 R7 2.60884 0.00638 -0.00064 -0.00181 -0.00245 2.60639 R8 2.05140 -0.00027 -0.00063 -0.00009 -0.00072 2.05067 R9 2.62519 0.01078 0.00022 0.00750 0.00768 2.63287 R10 2.05421 -0.00132 -0.00041 -0.00163 -0.00204 2.05216 R11 2.63473 0.00864 0.00018 0.00406 0.00420 2.63893 R12 2.05624 -0.00123 -0.00031 -0.00095 -0.00126 2.05498 R13 2.59853 0.00893 -0.00063 0.00283 0.00220 2.60073 R14 2.05513 -0.00153 -0.00038 -0.00196 -0.00234 2.05279 R15 2.05301 -0.00190 -0.00059 -0.00547 -0.00606 2.04695 R16 2.06497 -0.00119 -0.00047 -0.00158 -0.00205 2.06293 R17 2.09294 -0.00229 -0.00031 -0.00161 -0.00192 2.09102 R18 2.06837 -0.00199 -0.00037 -0.00567 -0.00604 2.06233 R19 2.06105 -0.00144 -0.00040 -0.00036 -0.00075 2.06030 R20 2.05509 -0.00075 -0.00078 -0.00031 -0.00109 2.05400 R21 3.75195 0.00329 -0.00171 0.01903 0.01687 3.76882 A1 2.09179 0.00669 0.00117 0.04841 0.04900 2.14079 A2 2.12269 -0.00233 0.00191 -0.01192 -0.01029 2.11240 A3 1.96071 -0.00082 -0.00019 0.01649 0.01593 1.97664 A4 2.06870 -0.00436 -0.00224 -0.03651 -0.03871 2.02999 A5 1.81894 -0.00252 -0.00342 -0.01136 -0.01613 1.80281 A6 2.10137 -0.00483 0.00253 -0.01445 -0.01210 2.08927 A7 2.09774 0.00755 -0.00103 0.03168 0.03050 2.12824 A8 2.08002 -0.00265 -0.00140 -0.01491 -0.01635 2.06366 A9 2.09606 0.00141 0.00056 0.00783 0.00845 2.10450 A10 2.10989 -0.00154 0.00023 -0.00670 -0.00649 2.10339 A11 2.07512 0.00015 -0.00086 -0.00081 -0.00171 2.07342 A12 2.08924 0.00103 0.00002 0.00247 0.00247 2.09171 A13 2.09395 -0.00057 0.00012 -0.00106 -0.00094 2.09300 A14 2.09993 -0.00046 -0.00013 -0.00136 -0.00149 2.09844 A15 2.10808 -0.00022 0.00029 -0.00200 -0.00176 2.10632 A16 2.09074 -0.00016 -0.00005 0.00025 0.00022 2.09096 A17 2.08430 0.00039 -0.00024 0.00170 0.00148 2.08579 A18 2.09388 -0.00042 -0.00044 -0.00097 -0.00142 2.09246 A19 2.09474 0.00012 -0.00014 -0.00114 -0.00128 2.09347 A20 2.09455 0.00031 0.00058 0.00209 0.00267 2.09722 A21 2.09672 0.00088 0.00091 0.00778 0.00872 2.10545 A22 2.09095 0.00109 -0.00007 0.00573 0.00558 2.09654 A23 2.09303 -0.00197 -0.00096 -0.01436 -0.01539 2.07764 A24 1.97749 -0.00049 -0.00036 -0.00944 -0.00976 1.96773 A25 1.84391 0.00136 -0.00062 0.01187 0.01114 1.85505 A26 1.97188 0.00195 0.00317 0.01894 0.02203 1.99391 A27 1.88420 -0.00028 -0.00023 -0.00421 -0.00441 1.87979 A28 1.93915 -0.00187 -0.00083 -0.01345 -0.01423 1.92492 A29 1.83672 -0.00059 -0.00134 -0.00284 -0.00442 1.83230 A30 2.03607 -0.00001 -0.00058 -0.01898 -0.02038 2.01569 A31 2.05705 -0.00003 0.00127 -0.01102 -0.01062 2.04643 A32 1.97270 0.00009 -0.00280 -0.01466 -0.01849 1.95422 A33 1.84885 0.00391 -0.00318 0.01428 0.01091 1.85976 A34 1.84293 0.00428 -0.00340 0.01162 0.00778 1.85072 D1 2.49322 0.00103 0.01220 0.19928 0.21156 2.70479 D2 -0.55092 0.00039 0.01121 0.17236 0.18340 -0.36752 D3 -0.64696 0.00289 0.00010 0.20789 0.20802 -0.43894 D4 2.59209 0.00224 -0.00090 0.18098 0.17986 2.77195 D5 -1.64635 0.00238 0.00810 0.24017 0.24852 -1.39783 D6 1.59270 0.00173 0.00710 0.21325 0.22036 1.81306 D7 2.89166 0.00041 -0.00288 0.04334 0.04043 2.93209 D8 -1.33229 0.00067 -0.00376 0.04061 0.03675 -1.29554 D9 0.66670 0.00174 -0.00413 0.05376 0.04968 0.71638 D10 -0.25130 -0.00139 0.00922 0.03501 0.04384 -0.20747 D11 1.80793 -0.00112 0.00834 0.03228 0.04015 1.84809 D12 -2.47626 -0.00005 0.00798 0.04543 0.05309 -2.42318 D13 0.68047 -0.00116 -0.00037 -0.00501 -0.00496 0.67551 D14 2.73971 -0.00090 -0.00125 -0.00774 -0.00864 2.73107 D15 -1.54449 0.00018 -0.00161 0.00541 0.00429 -1.54020 D16 2.70887 -0.00096 0.00319 -0.04772 -0.04452 2.66435 D17 0.27405 -0.00107 0.00733 0.02053 0.02752 0.30156 D18 -0.43133 0.00086 -0.00906 -0.03929 -0.04791 -0.47924 D19 -2.86615 0.00075 -0.00493 0.02896 0.02412 -2.84203 D20 -2.98810 -0.00162 -0.00011 -0.02691 -0.02666 -3.01475 D21 0.08282 -0.00121 -0.00136 -0.02143 -0.02247 0.06035 D22 0.05702 -0.00041 0.00089 0.00232 0.00308 0.06010 D23 3.12794 0.00000 -0.00035 0.00780 0.00726 3.13520 D24 3.04378 0.00071 0.00093 0.01939 0.02054 3.06433 D25 -0.17350 0.00066 -0.00116 0.00583 0.00474 -0.16876 D26 -0.00154 0.00020 -0.00030 -0.00717 -0.00741 -0.00895 D27 3.06436 0.00016 -0.00239 -0.02074 -0.02321 3.04115 D28 -0.06688 0.00034 -0.00068 0.00520 0.00459 -0.06228 D29 3.08746 0.00022 -0.00101 0.00165 0.00066 3.08811 D30 -3.13920 -0.00000 0.00051 0.00008 0.00068 -3.13852 D31 0.01513 -0.00012 0.00018 -0.00347 -0.00325 0.01188 D32 0.02185 -0.00018 -0.00015 -0.00864 -0.00881 0.01304 D33 -3.10787 -0.00025 0.00002 -0.00447 -0.00449 -3.11236 D34 -3.13253 -0.00006 0.00019 -0.00508 -0.00485 -3.13738 D35 0.02094 -0.00014 0.00035 -0.00091 -0.00054 0.02040 D36 0.03378 -0.00006 0.00072 0.00353 0.00419 0.03798 D37 -3.10278 -0.00012 0.00086 0.00822 0.00907 -3.09371 D38 -3.11964 0.00001 0.00055 -0.00064 -0.00012 -3.11976 D39 0.02698 -0.00005 0.00070 0.00406 0.00476 0.03174 D40 -0.04325 0.00008 -0.00047 0.00445 0.00403 -0.03922 D41 -3.10906 -0.00001 0.00160 0.01716 0.01877 -3.09030 D42 3.09331 0.00014 -0.00062 -0.00025 -0.00086 3.09245 D43 0.02750 0.00005 0.00145 0.01245 0.01387 0.04137 Item Value Threshold Converged? Maximum Force 0.029561 0.000450 NO RMS Force 0.004436 0.000300 NO Maximum Displacement 0.442399 0.001800 NO RMS Displacement 0.151300 0.001200 NO Predicted change in Energy=-4.293916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329858 0.004107 0.049294 2 6 0 0.158181 0.036824 1.467388 3 6 0 1.125102 0.686016 2.277950 4 6 0 1.058620 0.601794 3.653010 5 6 0 -0.006717 -0.063266 4.256264 6 6 0 -1.003606 -0.661169 3.482426 7 6 0 -0.914418 -0.634519 2.109330 8 1 0 -1.718832 -1.060024 1.521809 9 1 0 -1.851965 -1.137944 3.965121 10 1 0 -0.072885 -0.105753 5.340868 11 1 0 1.831902 1.060793 4.261826 12 1 0 1.963845 1.205462 1.825975 13 6 0 -0.272413 -1.050971 -0.807588 14 1 0 -0.219030 -0.812092 -1.871446 15 1 0 0.324847 -1.966892 -0.637997 16 1 0 -1.292376 -1.324144 -0.531781 17 6 0 1.118351 1.027067 -0.639031 18 1 0 1.582022 0.711806 -1.574066 19 1 0 1.792131 1.627425 -0.033216 20 35 0 -0.396397 2.227039 -1.132106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428822 0.000000 3 C 2.462584 1.418943 0.000000 4 C 3.724929 2.430417 1.379241 0.000000 5 C 4.220951 2.795540 2.399201 1.393256 0.000000 6 C 3.742609 2.428441 2.792324 2.424243 1.396461 7 C 2.489943 1.418895 2.435548 2.793618 2.399913 8 H 2.738213 2.174676 3.421749 3.875293 3.376701 9 H 4.625834 3.414592 3.877668 3.405232 2.155142 10 H 5.308016 3.882985 3.382831 2.151695 1.087451 11 H 4.595449 3.414490 2.139110 1.085957 2.155008 12 H 2.696249 2.180532 1.085170 2.126477 3.376254 13 C 1.486663 2.558168 3.806667 4.939658 5.166116 14 H 2.157938 3.465653 4.611778 5.843892 6.176945 15 H 2.087398 2.911237 4.022571 5.054633 5.261894 16 H 2.175671 2.820111 4.216579 5.171934 5.115478 17 C 1.463543 2.517838 2.936858 4.313472 5.139895 18 H 2.168882 3.425399 3.879106 5.254368 6.092420 19 H 2.186369 2.729764 2.583150 3.895924 4.949134 20 Br 2.620034 3.444120 4.039578 5.258882 5.867869 6 7 8 9 10 6 C 0.000000 7 C 1.376248 0.000000 8 H 2.124771 1.083197 0.000000 9 H 1.086288 2.139250 2.448176 0.000000 10 H 2.151404 3.380919 4.266730 2.474515 0.000000 11 H 3.407745 3.879382 4.961177 4.300390 2.480600 12 H 3.877359 3.427859 4.334403 4.962651 4.268727 13 C 4.369303 3.015627 2.741952 5.028051 6.223886 14 H 5.413158 4.044956 3.718206 6.069445 7.248293 15 H 4.521901 3.295269 3.108665 5.158911 6.274461 16 H 4.078822 2.755703 2.113968 4.535410 6.120429 17 C 4.933483 3.800856 4.132165 5.891372 6.201735 18 H 5.842829 4.648893 4.859986 6.774691 7.157055 19 H 5.041186 4.127021 4.686934 6.075640 5.946678 20 Br 5.477624 4.354741 4.426836 6.278815 6.888104 11 12 13 14 15 11 H 0.000000 12 H 2.443708 0.000000 13 C 5.881042 4.126499 0.000000 14 H 6.732833 4.744089 1.091653 0.000000 15 H 5.953685 4.338352 1.106522 1.775037 0.000000 16 H 6.199009 4.749831 1.091337 1.791360 1.743507 17 C 4.952645 2.612075 2.506168 2.586492 3.097327 18 H 5.851655 3.456842 2.670918 2.377917 3.103568 19 H 4.332441 1.914191 3.469265 3.657198 3.929096 20 Br 5.951467 3.919771 3.296366 3.132794 4.284085 16 17 18 19 20 16 H 0.000000 17 C 3.369169 0.000000 18 H 3.673366 1.090261 0.000000 19 H 4.298199 1.086932 1.804639 0.000000 20 Br 3.711343 1.994372 2.530889 2.521260 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269306 -0.746379 0.690050 2 6 0 -1.013342 -0.282379 0.264546 3 6 0 -1.538564 0.922101 0.800051 4 6 0 -2.831820 1.309989 0.518378 5 6 0 -3.607269 0.553741 -0.357939 6 6 0 -3.094402 -0.605012 -0.944761 7 6 0 -1.826515 -1.033089 -0.623399 8 1 0 -1.424103 -1.906245 -1.122375 9 1 0 -3.693203 -1.161109 -1.660453 10 1 0 -4.617383 0.875094 -0.600738 11 1 0 -3.239391 2.207735 0.973613 12 1 0 -0.950780 1.522033 1.487209 13 6 0 0.663113 -2.178868 0.634754 14 1 0 1.732096 -2.329248 0.797139 15 1 0 0.123482 -2.681123 1.459938 16 1 0 0.341101 -2.697524 -0.269856 17 6 0 1.274542 0.183233 1.207041 18 1 0 1.991100 -0.243456 1.909288 19 1 0 0.929257 1.163929 1.523957 20 35 0 2.258215 0.471711 -0.503716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9430577 0.4947274 0.4603033 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 724.5650330014 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.67D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999468 -0.030695 -0.005837 0.009404 Ang= -3.74 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.41176450 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.011339690 -0.003286075 0.008972298 2 6 0.003380031 -0.000773221 -0.009277817 3 6 0.006349061 0.003278553 0.000094933 4 6 0.005984280 0.004754187 0.002241637 5 6 -0.001177857 -0.000552059 0.007949885 6 6 -0.005945215 -0.003418850 0.002750194 7 6 -0.005895713 -0.002260474 -0.004278769 8 1 0.000614565 -0.002169722 -0.000929286 9 1 0.000771211 -0.000163159 -0.000668918 10 1 0.000372570 0.000049587 -0.000728596 11 1 -0.000670785 0.000058264 -0.000254082 12 1 -0.000470093 -0.001289247 0.001758614 13 6 0.003305686 -0.006313233 0.000633967 14 1 -0.001667891 0.000883201 0.000959444 15 1 -0.000525219 0.001554463 -0.001099233 16 1 -0.001674601 0.001500846 0.000055117 17 6 0.009595139 0.009664021 -0.006907882 18 1 -0.000721979 -0.000493281 0.001276272 19 1 -0.000740149 -0.000879499 -0.002025957 20 35 0.000456651 -0.000144303 -0.000521820 ------------------------------------------------------------------- Cartesian Forces: Max 0.011339690 RMS 0.003935896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013322227 RMS 0.002759436 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.01D-03 DEPred=-4.29D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 5.68D-01 DXNew= 4.4946D+00 1.7041D+00 Trust test= 9.35D-01 RLast= 5.68D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00367 0.00584 0.01953 0.02148 0.02447 Eigenvalues --- 0.02785 0.02853 0.02855 0.02855 0.02856 Eigenvalues --- 0.02857 0.02872 0.02898 0.04954 0.05530 Eigenvalues --- 0.06113 0.06526 0.12559 0.15464 0.15949 Eigenvalues --- 0.15978 0.15994 0.15999 0.16002 0.16026 Eigenvalues --- 0.16156 0.16316 0.17388 0.17615 0.21964 Eigenvalues --- 0.22073 0.22358 0.23558 0.24096 0.30476 Eigenvalues --- 0.31371 0.32186 0.32257 0.32273 0.32315 Eigenvalues --- 0.32784 0.33127 0.33245 0.33262 0.33345 Eigenvalues --- 0.34217 0.37622 0.42511 0.50648 0.50814 Eigenvalues --- 0.56242 0.56692 0.57102 0.76104 RFO step: Lambda=-2.73311901D-03 EMin= 3.66677313D-03 Quartic linear search produced a step of 0.29643. Iteration 1 RMS(Cart)= 0.11943909 RMS(Int)= 0.00405988 Iteration 2 RMS(Cart)= 0.00642444 RMS(Int)= 0.00023969 Iteration 3 RMS(Cart)= 0.00001607 RMS(Int)= 0.00023950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70008 -0.00179 0.00140 -0.01418 -0.01278 2.68731 R2 2.80939 0.00160 0.00393 -0.00022 0.00371 2.81310 R3 2.76570 0.01332 0.01662 0.02896 0.04551 2.81121 R4 4.95115 0.00098 0.04675 0.07040 0.11754 5.06868 R5 2.68141 0.00901 0.00334 0.01303 0.01637 2.69778 R6 2.68132 0.00666 0.00638 0.00700 0.01341 2.69473 R7 2.60639 0.00517 -0.00073 0.00256 0.00180 2.60819 R8 2.05067 -0.00171 -0.00021 -0.00296 -0.00317 2.04751 R9 2.63287 0.00774 0.00228 0.00849 0.01073 2.64360 R10 2.05216 -0.00060 -0.00061 0.00102 0.00042 2.05258 R11 2.63893 0.00727 0.00125 0.00744 0.00869 2.64762 R12 2.05498 -0.00075 -0.00037 0.00059 0.00022 2.05521 R13 2.60073 0.00606 0.00065 0.00427 0.00495 2.60568 R14 2.05279 -0.00083 -0.00069 0.00025 -0.00045 2.05234 R15 2.04695 0.00090 -0.00180 0.00512 0.00332 2.05027 R16 2.06293 -0.00082 -0.00061 0.00004 -0.00057 2.06236 R17 2.09102 -0.00174 -0.00057 -0.00080 -0.00136 2.08966 R18 2.06233 0.00120 -0.00179 0.00603 0.00424 2.06656 R19 2.06030 -0.00126 -0.00022 0.00004 -0.00018 2.06012 R20 2.05400 -0.00207 -0.00032 -0.00268 -0.00300 2.05100 R21 3.76882 -0.00097 0.00500 0.00609 0.01062 3.77944 A1 2.14079 -0.00546 0.01452 -0.00976 0.00464 2.14543 A2 2.11240 0.00608 -0.00305 0.02535 0.02201 2.13441 A3 1.97664 0.00325 0.00472 0.01903 0.02387 2.00050 A4 2.02999 -0.00063 -0.01147 -0.01561 -0.02668 2.00331 A5 1.80281 0.00003 -0.00478 -0.00463 -0.01042 1.79239 A6 2.08927 0.00778 -0.00359 0.03093 0.02732 2.11659 A7 2.12824 -0.00766 0.00904 -0.02938 -0.02035 2.10789 A8 2.06366 -0.00013 -0.00485 -0.00182 -0.00674 2.05692 A9 2.10450 -0.00004 0.00250 0.00196 0.00430 2.10880 A10 2.10339 0.00121 -0.00192 0.00670 0.00476 2.10815 A11 2.07342 -0.00114 -0.00051 -0.00749 -0.00802 2.06539 A12 2.09171 0.00000 0.00073 0.00009 0.00068 2.09239 A13 2.09300 0.00009 -0.00028 0.00085 0.00061 2.09361 A14 2.09844 -0.00008 -0.00044 -0.00086 -0.00126 2.09718 A15 2.10632 0.00006 -0.00052 -0.00013 -0.00076 2.10556 A16 2.09096 -0.00032 0.00007 -0.00175 -0.00166 2.08930 A17 2.08579 0.00026 0.00044 0.00204 0.00251 2.08830 A18 2.09246 0.00000 -0.00042 0.00134 0.00089 2.09334 A19 2.09347 0.00036 -0.00038 0.00210 0.00174 2.09520 A20 2.09722 -0.00036 0.00079 -0.00344 -0.00263 2.09459 A21 2.10545 0.00017 0.00259 0.00096 0.00340 2.10885 A22 2.09654 -0.00047 0.00166 -0.00235 -0.00085 2.09569 A23 2.07764 0.00037 -0.00456 0.00419 -0.00052 2.07711 A24 1.96773 -0.00037 -0.00289 -0.01088 -0.01399 1.95374 A25 1.85505 0.00115 0.00330 0.02158 0.02489 1.87994 A26 1.99391 -0.00166 0.00653 -0.01799 -0.01174 1.98217 A27 1.87979 0.00021 -0.00131 0.00566 0.00444 1.88423 A28 1.92492 -0.00008 -0.00422 -0.00939 -0.01404 1.91088 A29 1.83230 0.00103 -0.00131 0.01613 0.01474 1.84705 A30 2.01569 -0.00137 -0.00604 -0.02624 -0.03288 1.98281 A31 2.04643 0.00215 -0.00315 0.00433 0.00035 2.04678 A32 1.95422 -0.00014 -0.00548 -0.00567 -0.01215 1.94207 A33 1.85976 0.00187 0.00323 0.00550 0.00906 1.86882 A34 1.85072 0.00067 0.00231 0.00918 0.01109 1.86181 D1 2.70479 0.00130 0.06271 0.09245 0.15523 2.86002 D2 -0.36752 0.00141 0.05437 0.09716 0.15150 -0.21601 D3 -0.43894 0.00155 0.06166 0.08645 0.14826 -0.29067 D4 2.77195 0.00166 0.05332 0.09116 0.14453 2.91648 D5 -1.39783 -0.00045 0.07367 0.09645 0.17004 -1.22779 D6 1.81306 -0.00034 0.06532 0.10116 0.16631 1.97936 D7 2.93209 -0.00100 0.01199 -0.02770 -0.01559 2.91650 D8 -1.29554 -0.00023 0.01089 -0.01327 -0.00243 -1.29797 D9 0.71638 0.00087 0.01473 0.01050 0.02514 0.74152 D10 -0.20747 -0.00125 0.01299 -0.02201 -0.00916 -0.21662 D11 1.84809 -0.00048 0.01190 -0.00758 0.00401 1.85210 D12 -2.42318 0.00061 0.01574 0.01619 0.03157 -2.39160 D13 0.67551 -0.00121 -0.00147 -0.04244 -0.04351 0.63200 D14 2.73107 -0.00044 -0.00256 -0.02801 -0.03035 2.70072 D15 -1.54020 0.00066 0.00127 -0.00424 -0.00278 -1.54298 D16 2.66435 0.00055 -0.01320 -0.00716 -0.02000 2.64435 D17 0.30156 -0.00012 0.00816 0.02889 0.03678 0.33834 D18 -0.47924 0.00079 -0.01420 -0.01279 -0.02642 -0.50566 D19 -2.84203 0.00011 0.00715 0.02326 0.03036 -2.81167 D20 -3.01475 -0.00060 -0.00790 -0.02786 -0.03572 -3.05048 D21 0.06035 -0.00023 -0.00666 -0.00738 -0.01391 0.04644 D22 0.06010 -0.00102 0.00091 -0.03356 -0.03269 0.02741 D23 3.13520 -0.00065 0.00215 -0.01308 -0.01087 3.12433 D24 3.06433 0.00055 0.00609 0.00440 0.01053 3.07485 D25 -0.16876 0.00158 0.00140 0.04052 0.04191 -0.12685 D26 -0.00895 0.00035 -0.00220 0.00778 0.00559 -0.00336 D27 3.04115 0.00138 -0.00688 0.04390 0.03697 3.07812 D28 -0.06228 0.00093 0.00136 0.03299 0.03440 -0.02788 D29 3.08811 0.00060 0.00019 0.02325 0.02347 3.11158 D30 -3.13852 0.00048 0.00020 0.01233 0.01264 -3.12587 D31 0.01188 0.00015 -0.00096 0.00259 0.00171 0.01359 D32 0.01304 -0.00011 -0.00261 -0.00636 -0.00892 0.00412 D33 -3.11236 -0.00050 -0.00133 -0.01748 -0.01881 -3.13116 D34 -3.13738 0.00022 -0.00144 0.00342 0.00205 -3.13534 D35 0.02040 -0.00017 -0.00016 -0.00771 -0.00784 0.01256 D36 0.03798 -0.00056 0.00124 -0.01938 -0.01816 0.01982 D37 -3.09371 -0.00062 0.00269 -0.01954 -0.01690 -3.11061 D38 -3.11976 -0.00017 -0.00003 -0.00832 -0.00832 -3.12808 D39 0.03174 -0.00023 0.00141 -0.00848 -0.00706 0.02468 D40 -0.03922 0.00045 0.00119 0.01828 0.01944 -0.01978 D41 -3.09030 -0.00052 0.00556 -0.01712 -0.01160 -3.10189 D42 3.09245 0.00052 -0.00026 0.01848 0.01820 3.11065 D43 0.04137 -0.00046 0.00411 -0.01692 -0.01283 0.02853 Item Value Threshold Converged? Maximum Force 0.013322 0.000450 NO RMS Force 0.002759 0.000300 NO Maximum Displacement 0.358012 0.001800 NO RMS Displacement 0.121992 0.001200 NO Predicted change in Energy=-1.711169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327623 -0.000198 0.059913 2 6 0 0.176350 0.032332 1.473532 3 6 0 1.087867 0.756427 2.299897 4 6 0 0.996799 0.695305 3.675727 5 6 0 -0.019337 -0.057164 4.274290 6 6 0 -0.946473 -0.756271 3.490304 7 6 0 -0.847433 -0.724886 2.115355 8 1 0 -1.595039 -1.240850 1.522066 9 1 0 -1.748698 -1.313982 3.964542 10 1 0 -0.094306 -0.095437 5.358596 11 1 0 1.714929 1.229556 4.291070 12 1 0 1.893421 1.334460 1.862956 13 6 0 -0.361097 -0.997182 -0.804783 14 1 0 -0.304727 -0.728830 -1.861126 15 1 0 0.150766 -1.968338 -0.671936 16 1 0 -1.404758 -1.169694 -0.527429 17 6 0 1.182983 0.973426 -0.670464 18 1 0 1.598500 0.579493 -1.598163 19 1 0 1.935797 1.503222 -0.095526 20 35 0 -0.206946 2.320171 -1.174789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422062 0.000000 3 C 2.483542 1.427604 0.000000 4 C 3.742411 2.441789 1.380195 0.000000 5 C 4.229019 2.809012 2.405423 1.398935 0.000000 6 C 3.736649 2.439261 2.800690 2.432645 1.401058 7 C 2.476039 1.425990 2.444121 2.802302 2.406780 8 H 2.715462 2.182010 3.433965 3.886461 3.385067 9 H 4.613379 3.423960 3.886353 3.414440 2.160144 10 H 5.316308 3.896575 3.388044 2.155882 1.087568 11 H 4.619481 3.426236 2.140521 1.086178 2.159540 12 H 2.735690 2.189867 1.083493 2.120989 3.377839 13 C 1.488627 2.557238 3.848854 4.978289 5.176621 14 H 2.149688 3.454091 4.632430 5.863350 6.178665 15 H 2.107238 2.933661 4.139359 5.168456 5.305343 16 H 2.171136 2.819329 4.232835 5.187699 5.119923 17 C 1.487627 2.548663 2.979795 4.359059 5.192136 18 H 2.168037 3.428878 3.935343 5.309367 6.124413 19 H 2.206957 2.778689 2.648535 3.969483 5.035141 20 Br 2.682231 3.520614 4.024335 5.255159 5.948056 6 7 8 9 10 6 C 0.000000 7 C 1.378868 0.000000 8 H 2.128242 1.084954 0.000000 9 H 1.086052 2.139814 2.448397 0.000000 10 H 2.157175 3.388512 4.275878 2.482992 0.000000 11 H 3.415816 3.888352 4.972543 4.309631 2.483657 12 H 3.883866 3.437571 4.349457 4.969501 4.267923 13 C 4.341482 2.972856 2.645035 4.977174 6.234705 14 H 5.389841 4.013346 3.656919 6.030411 7.250506 15 H 4.471832 3.211163 2.896674 5.053026 6.319425 16 H 4.064864 2.737293 2.059538 4.507429 6.125079 17 C 4.983816 3.842869 4.174639 5.942244 6.254878 18 H 5.844112 4.634027 4.821635 6.762593 7.191496 19 H 5.125521 4.195096 4.755348 6.164113 6.035269 20 Br 5.636886 4.528536 4.677681 6.480493 6.966560 11 12 13 14 15 11 H 0.000000 12 H 2.436925 0.000000 13 C 5.935989 4.199551 0.000000 14 H 6.764895 4.791430 1.091353 0.000000 15 H 6.107746 4.513424 1.105801 1.777083 0.000000 16 H 6.221477 4.781496 1.093578 1.784146 1.754528 17 C 4.996538 2.655802 2.507093 2.555118 3.117602 18 H 5.926146 3.554757 2.637305 2.324464 3.073316 19 H 4.400670 1.966196 3.468543 3.622064 3.945924 20 Br 5.895647 3.822441 3.341481 3.126823 4.332681 16 17 18 19 20 16 H 0.000000 17 C 3.363008 0.000000 18 H 3.636713 1.090166 0.000000 19 H 4.300038 1.085343 1.795818 0.000000 20 Br 3.746063 1.999991 2.543391 2.534474 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229520 -0.796187 0.635376 2 6 0 -1.044751 -0.288520 0.260186 3 6 0 -1.499850 0.984321 0.719329 4 6 0 -2.778372 1.421785 0.438356 5 6 0 -3.633005 0.627484 -0.333465 6 6 0 -3.206194 -0.614161 -0.822457 7 6 0 -1.940747 -1.073276 -0.523906 8 1 0 -1.612311 -2.019471 -0.941003 9 1 0 -3.867457 -1.210005 -1.444720 10 1 0 -4.636537 0.979364 -0.561302 11 1 0 -3.119330 2.380498 0.818357 12 1 0 -0.864189 1.612746 1.331682 13 6 0 0.606797 -2.228144 0.483156 14 1 0 1.679749 -2.382792 0.609285 15 1 0 0.084811 -2.799392 1.273093 16 1 0 0.283973 -2.666992 -0.465059 17 6 0 1.295589 0.072626 1.202559 18 1 0 1.977897 -0.453247 1.870673 19 1 0 0.989570 1.025473 1.622562 20 35 0 2.311711 0.482807 -0.470525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9475821 0.4866540 0.4422535 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 718.9597181147 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.007384 -0.001739 0.008594 Ang= -1.31 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.41381371 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002261494 0.004940353 0.001428978 2 6 0.003005238 -0.001341842 -0.004153644 3 6 0.002606675 0.001970231 -0.000925223 4 6 0.002826394 0.002378878 0.001257091 5 6 -0.000794824 -0.000515452 0.003396932 6 6 -0.003145414 -0.002067106 0.001636338 7 6 -0.003980666 -0.000979152 -0.002331105 8 1 0.001526107 -0.000737608 0.000619725 9 1 0.000771201 0.000039897 -0.000293551 10 1 0.000004349 0.000117878 -0.000866163 11 1 -0.000716896 -0.000242829 -0.000452093 12 1 -0.000370929 -0.000140819 -0.000199784 13 6 -0.000578130 -0.005182746 0.000468581 14 1 -0.001148643 0.000128323 0.000611860 15 1 -0.000428948 0.002145633 -0.000623786 16 1 0.000108414 0.000790701 -0.000823525 17 6 0.001478894 0.001239711 0.000148127 18 1 -0.001174255 0.000789412 0.000504252 19 1 -0.000590767 0.000076536 -0.000203618 20 35 0.002863692 -0.003409999 0.000800607 ------------------------------------------------------------------- Cartesian Forces: Max 0.005182746 RMS 0.001853337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003818442 RMS 0.001071361 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.05D-03 DEPred=-1.71D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 4.4946D+00 1.2997D+00 Trust test= 1.20D+00 RLast= 4.33D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00555 0.01951 0.02048 0.02322 Eigenvalues --- 0.02636 0.02853 0.02855 0.02855 0.02855 Eigenvalues --- 0.02863 0.02874 0.02878 0.04979 0.05590 Eigenvalues --- 0.06014 0.06752 0.12985 0.15696 0.15946 Eigenvalues --- 0.15986 0.15998 0.16000 0.16003 0.16024 Eigenvalues --- 0.16212 0.16372 0.17295 0.18111 0.21980 Eigenvalues --- 0.22093 0.23211 0.23666 0.24186 0.30375 Eigenvalues --- 0.31600 0.32209 0.32248 0.32279 0.32480 Eigenvalues --- 0.32780 0.33093 0.33245 0.33261 0.33334 Eigenvalues --- 0.35652 0.37886 0.43275 0.50695 0.50983 Eigenvalues --- 0.56221 0.56639 0.57447 0.68462 RFO step: Lambda=-1.12819574D-03 EMin= 2.96129745D-03 Quartic linear search produced a step of 0.50555. Iteration 1 RMS(Cart)= 0.14070874 RMS(Int)= 0.00649088 Iteration 2 RMS(Cart)= 0.01102655 RMS(Int)= 0.00019519 Iteration 3 RMS(Cart)= 0.00005927 RMS(Int)= 0.00019232 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68731 -0.00252 -0.00646 -0.01141 -0.01787 2.66944 R2 2.81310 0.00258 0.00188 0.00889 0.01076 2.82386 R3 2.81121 0.00065 0.02301 -0.00714 0.01589 2.82709 R4 5.06868 -0.00175 0.05942 0.02191 0.08134 5.15003 R5 2.69778 0.00250 0.00828 0.00147 0.00976 2.70755 R6 2.69473 0.00340 0.00678 0.00322 0.01006 2.70479 R7 2.60819 0.00223 0.00091 -0.00014 0.00073 2.60892 R8 2.04751 -0.00027 -0.00160 0.00076 -0.00085 2.04666 R9 2.64360 0.00382 0.00543 0.00333 0.00869 2.65229 R10 2.05258 -0.00085 0.00021 -0.00100 -0.00079 2.05179 R11 2.64762 0.00288 0.00439 0.00102 0.00539 2.65301 R12 2.05521 -0.00087 0.00011 -0.00097 -0.00086 2.05435 R13 2.60568 0.00251 0.00250 0.00032 0.00287 2.60855 R14 2.05234 -0.00072 -0.00023 -0.00028 -0.00051 2.05184 R15 2.05027 -0.00104 0.00168 -0.00339 -0.00171 2.04856 R16 2.06236 -0.00062 -0.00029 -0.00036 -0.00065 2.06171 R17 2.08966 -0.00216 -0.00069 -0.00501 -0.00570 2.08396 R18 2.06656 -0.00044 0.00214 -0.00139 0.00075 2.06731 R19 2.06012 -0.00116 -0.00009 -0.00110 -0.00119 2.05892 R20 2.05100 -0.00048 -0.00152 0.00145 -0.00007 2.05093 R21 3.77944 -0.00261 0.00537 -0.02358 -0.01825 3.76119 A1 2.14543 -0.00176 0.00234 0.00072 0.00291 2.14834 A2 2.13441 -0.00030 0.01113 -0.00694 0.00407 2.13848 A3 2.00050 0.00101 0.01206 0.01733 0.02949 2.02999 A4 2.00331 0.00207 -0.01349 0.00630 -0.00695 1.99637 A5 1.79239 0.00051 -0.00527 0.00157 -0.00435 1.78803 A6 2.11659 0.00042 0.01381 0.00039 0.01409 2.13067 A7 2.10789 -0.00123 -0.01029 -0.00126 -0.01168 2.09621 A8 2.05692 0.00083 -0.00341 0.00216 -0.00128 2.05564 A9 2.10880 -0.00055 0.00217 -0.00178 0.00016 2.10897 A10 2.10815 -0.00006 0.00241 -0.00159 0.00066 2.10882 A11 2.06539 0.00063 -0.00406 0.00414 -0.00006 2.06533 A12 2.09239 -0.00004 0.00034 -0.00044 -0.00025 2.09214 A13 2.09361 0.00006 0.00031 0.00091 0.00128 2.09489 A14 2.09718 -0.00002 -0.00064 -0.00047 -0.00105 2.09613 A15 2.10556 0.00047 -0.00039 0.00282 0.00230 2.10786 A16 2.08930 -0.00024 -0.00084 -0.00097 -0.00175 2.08755 A17 2.08830 -0.00023 0.00127 -0.00185 -0.00053 2.08777 A18 2.09334 -0.00053 0.00045 -0.00231 -0.00188 2.09146 A19 2.09520 0.00026 0.00088 0.00077 0.00165 2.09685 A20 2.09459 0.00027 -0.00133 0.00156 0.00023 2.09482 A21 2.10885 -0.00018 0.00172 -0.00002 0.00141 2.11026 A22 2.09569 0.00020 -0.00043 0.00250 0.00167 2.09736 A23 2.07711 0.00002 -0.00027 -0.00096 -0.00163 2.07548 A24 1.95374 0.00029 -0.00707 -0.00283 -0.01017 1.94358 A25 1.87994 -0.00013 0.01258 0.00768 0.02028 1.90022 A26 1.98217 -0.00001 -0.00594 -0.00246 -0.00872 1.97345 A27 1.88423 0.00007 0.00224 -0.00067 0.00166 1.88588 A28 1.91088 -0.00077 -0.00710 -0.01002 -0.01765 1.89323 A29 1.84705 0.00059 0.00745 0.00952 0.01691 1.86395 A30 1.98281 -0.00014 -0.01662 -0.00917 -0.02628 1.95653 A31 2.04678 0.00047 0.00018 -0.00395 -0.00439 2.04239 A32 1.94207 0.00026 -0.00614 0.00182 -0.00511 1.93696 A33 1.86882 -0.00142 0.00458 -0.00962 -0.00491 1.86390 A34 1.86181 0.00063 0.00561 0.00060 0.00592 1.86773 D1 2.86002 0.00100 0.07848 0.12337 0.20179 3.06181 D2 -0.21601 0.00062 0.07659 0.09963 0.17613 -0.03988 D3 -0.29067 0.00110 0.07495 0.13472 0.20964 -0.08103 D4 2.91648 0.00072 0.07307 0.11098 0.18398 3.10046 D5 -1.22779 0.00112 0.08596 0.14614 0.23225 -0.99554 D6 1.97936 0.00074 0.08408 0.12241 0.20659 2.18596 D7 2.91650 -0.00030 -0.00788 -0.00106 -0.00879 2.90770 D8 -1.29797 -0.00012 -0.00123 0.00133 0.00006 -1.29791 D9 0.74152 0.00051 0.01271 0.01666 0.02924 0.77076 D10 -0.21662 -0.00038 -0.00463 -0.01156 -0.01611 -0.23273 D11 1.85210 -0.00020 0.00203 -0.00917 -0.00726 1.84484 D12 -2.39160 0.00043 0.01596 0.00616 0.02192 -2.36968 D13 0.63200 -0.00080 -0.02200 -0.02877 -0.05052 0.58149 D14 2.70072 -0.00062 -0.01534 -0.02638 -0.04166 2.65906 D15 -1.54298 0.00001 -0.00141 -0.01105 -0.01248 -1.55546 D16 2.64435 0.00016 -0.01011 -0.02071 -0.03052 2.61383 D17 0.33834 -0.00058 0.01859 -0.00936 0.00907 0.34740 D18 -0.50566 0.00023 -0.01336 -0.01024 -0.02325 -0.52891 D19 -2.81167 -0.00051 0.01535 0.00111 0.01633 -2.79533 D20 -3.05048 -0.00060 -0.01806 -0.02794 -0.04621 -3.09669 D21 0.04644 -0.00015 -0.00703 -0.00727 -0.01442 0.03202 D22 0.02741 -0.00030 -0.01653 -0.00499 -0.02152 0.00589 D23 3.12433 0.00015 -0.00550 0.01567 0.01027 3.13460 D24 3.07485 0.00034 0.00532 0.01345 0.01854 3.09340 D25 -0.12685 0.00109 0.02119 0.04326 0.06429 -0.06256 D26 -0.00336 -0.00002 0.00282 -0.00943 -0.00662 -0.00998 D27 3.07812 0.00074 0.01869 0.02037 0.03913 3.11725 D28 -0.02788 0.00034 0.01739 0.01183 0.02920 0.00131 D29 3.11158 0.00034 0.01186 0.01307 0.02494 3.13652 D30 -3.12587 -0.00009 0.00639 -0.00820 -0.00184 -3.12771 D31 0.01359 -0.00009 0.00086 -0.00695 -0.00609 0.00749 D32 0.00412 -0.00004 -0.00451 -0.00445 -0.00892 -0.00480 D33 -3.13116 -0.00014 -0.00951 -0.00458 -0.01406 3.13796 D34 -3.13534 -0.00003 0.00103 -0.00570 -0.00466 -3.14000 D35 0.01256 -0.00014 -0.00396 -0.00583 -0.00980 0.00276 D36 0.01982 -0.00028 -0.00918 -0.00991 -0.01909 0.00073 D37 -3.11061 -0.00038 -0.00854 -0.01114 -0.01972 -3.13033 D38 -3.12808 -0.00018 -0.00421 -0.00978 -0.01395 3.14116 D39 0.02468 -0.00028 -0.00357 -0.01100 -0.01459 0.01009 D40 -0.01978 0.00031 0.00983 0.01682 0.02656 0.00678 D41 -3.10189 -0.00044 -0.00586 -0.01279 -0.01873 -3.12062 D42 3.11065 0.00041 0.00920 0.01804 0.02721 3.13786 D43 0.02853 -0.00034 -0.00649 -0.01157 -0.01808 0.01045 Item Value Threshold Converged? Maximum Force 0.003818 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.506910 0.001800 NO RMS Displacement 0.148161 0.001200 NO Predicted change in Energy=-8.688890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317482 -0.004999 0.068267 2 6 0 0.190054 0.017878 1.474928 3 6 0 1.025667 0.837310 2.301436 4 6 0 0.914579 0.800408 3.677047 5 6 0 -0.025702 -0.049523 4.279865 6 6 0 -0.863054 -0.862614 3.499677 7 6 0 -0.763625 -0.829950 2.123265 8 1 0 -1.430874 -1.449233 1.534679 9 1 0 -1.594069 -1.508588 3.976399 10 1 0 -0.107212 -0.077678 5.363554 11 1 0 1.557742 1.423513 4.291015 12 1 0 1.768424 1.492411 1.863095 13 6 0 -0.472504 -0.922415 -0.807671 14 1 0 -0.404799 -0.627201 -1.855798 15 1 0 -0.066391 -1.943345 -0.713256 16 1 0 -1.529336 -0.975658 -0.530094 17 6 0 1.258996 0.894067 -0.668854 18 1 0 1.625911 0.438371 -1.587986 19 1 0 2.073631 1.328928 -0.098631 20 35 0 0.061300 2.389879 -1.206905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412606 0.000000 3 C 2.489589 1.432772 0.000000 4 C 3.745463 2.446757 1.380583 0.000000 5 C 4.225792 2.814031 2.409571 1.403532 0.000000 6 C 3.728772 2.446203 2.809411 2.440714 1.403912 7 C 2.464214 1.431313 2.452156 2.808679 2.409258 8 H 2.700541 2.187096 3.442497 3.892528 3.386701 9 H 4.603075 3.430824 3.895094 3.422629 2.163500 10 H 5.312787 3.901142 3.390750 2.158564 1.087114 11 H 4.627147 3.431724 2.141299 1.085760 2.162696 12 H 2.751159 2.194578 1.083045 2.120929 3.381897 13 C 1.494322 2.556050 3.873977 5.000482 5.181178 14 H 2.147289 3.444373 4.633963 5.864401 6.174446 15 H 2.124929 2.949629 4.244173 5.269274 5.340363 16 H 2.170473 2.821972 4.222849 5.179495 5.123900 17 C 1.496034 2.550715 2.979981 4.360534 5.199100 18 H 2.156789 3.408804 3.955635 5.325189 6.115354 19 H 2.211623 2.782589 2.664627 3.984781 5.047629 20 Br 2.725277 3.582624 3.955873 5.206485 6.005239 6 7 8 9 10 6 C 0.000000 7 C 1.380385 0.000000 8 H 2.127852 1.084050 0.000000 9 H 1.085785 2.141096 2.447887 0.000000 10 H 2.159041 3.390614 4.277093 2.486452 0.000000 11 H 3.422404 3.894353 4.978140 4.316261 2.485153 12 H 3.892200 3.445624 4.358513 4.977791 4.270410 13 C 4.325431 2.946810 2.585076 4.948620 6.239474 14 H 5.380197 4.000350 3.636468 6.017119 7.246349 15 H 4.421703 3.125961 2.675663 4.951331 6.356886 16 H 4.086045 2.765476 2.120674 4.538357 6.128939 17 C 4.996567 3.854758 4.193092 5.957442 6.261051 18 H 5.811353 4.592593 4.760045 6.717239 7.182892 19 H 5.135640 4.200905 4.761033 6.173280 6.047320 20 Br 5.795261 4.705086 4.947893 6.693648 7.020553 11 12 13 14 15 11 H 0.000000 12 H 2.438017 0.000000 13 C 5.968406 4.241007 0.000000 14 H 6.770547 4.800606 1.091011 0.000000 15 H 6.246301 4.669963 1.102787 1.775431 0.000000 16 H 6.207187 4.763816 1.093974 1.772991 1.763569 17 C 4.996986 2.651094 2.513358 2.547804 3.132017 18 H 5.961359 3.611270 2.619919 2.308886 3.049855 19 H 4.420868 1.992046 3.471900 3.613405 3.957933 20 Br 5.779301 3.625552 3.378702 3.121071 4.363121 16 17 18 19 20 16 H 0.000000 17 C 3.360048 0.000000 18 H 3.615827 1.089536 0.000000 19 H 4.298681 1.085307 1.792129 0.000000 20 Br 3.783521 1.990333 2.530141 2.530488 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191694 -0.851488 0.550769 2 6 0 -1.073030 -0.302218 0.243799 3 6 0 -1.425838 1.040439 0.598248 4 6 0 -2.687459 1.534177 0.332645 5 6 0 -3.641645 0.715209 -0.290830 6 6 0 -3.327963 -0.603804 -0.655219 7 6 0 -2.068004 -1.105933 -0.398637 8 1 0 -1.835600 -2.119796 -0.703980 9 1 0 -4.070702 -1.225012 -1.146510 10 1 0 -4.634849 1.107279 -0.494897 11 1 0 -2.942272 2.552201 0.611164 12 1 0 -0.713219 1.689599 1.091961 13 6 0 0.549182 -2.277165 0.281243 14 1 0 1.624392 -2.440477 0.368174 15 1 0 0.045048 -2.917889 1.023846 16 1 0 0.224923 -2.621293 -0.705272 17 6 0 1.288153 -0.047074 1.174319 18 1 0 1.938891 -0.656874 1.800236 19 1 0 1.000196 0.865496 1.686362 20 35 0 2.358075 0.490112 -0.415689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9749805 0.4833710 0.4276455 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 716.2773435908 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.78D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999897 -0.009941 -0.001863 0.010137 Ang= -1.64 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.41489186 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001799495 0.005157243 -0.004416521 2 6 0.000667484 -0.001147351 0.001849918 3 6 0.001056656 0.000243140 -0.000845501 4 6 0.000556104 0.000374442 0.000602147 5 6 -0.000143606 -0.000137256 0.000589941 6 6 -0.001072831 -0.000633781 0.000643432 7 6 -0.001545401 -0.000033864 -0.000174123 8 1 0.000903898 -0.000137342 0.000036778 9 1 0.000600481 0.000280374 -0.000082030 10 1 -0.000051958 0.000095157 -0.000533727 11 1 -0.000461827 -0.000315467 -0.000321130 12 1 -0.000799777 0.000499426 -0.000754091 13 6 -0.001887314 -0.001455728 0.000419713 14 1 -0.000093076 -0.000131514 0.000104683 15 1 0.000188535 0.001217381 -0.000156840 16 1 0.000520516 0.000093126 0.000014493 17 6 -0.000719660 -0.001818748 0.001846900 18 1 -0.000140694 0.000998734 -0.000074243 19 1 -0.000278543 -0.000450801 0.000183536 20 35 0.000901517 -0.002697170 0.001066665 ------------------------------------------------------------------- Cartesian Forces: Max 0.005157243 RMS 0.001231330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002571371 RMS 0.000649019 Search for a local minimum. Step number 11 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 10 11 DE= -1.08D-03 DEPred=-8.69D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.29D-01 DXNew= 4.4946D+00 1.5863D+00 Trust test= 1.24D+00 RLast= 5.29D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00531 0.01779 0.01956 0.02204 Eigenvalues --- 0.02622 0.02853 0.02855 0.02855 0.02855 Eigenvalues --- 0.02862 0.02866 0.02928 0.05044 0.05769 Eigenvalues --- 0.06087 0.07040 0.12942 0.15652 0.15973 Eigenvalues --- 0.15992 0.16000 0.16002 0.16011 0.16063 Eigenvalues --- 0.16226 0.16462 0.17320 0.18039 0.21983 Eigenvalues --- 0.22091 0.22986 0.23685 0.23984 0.30318 Eigenvalues --- 0.31586 0.32184 0.32260 0.32287 0.32636 Eigenvalues --- 0.32858 0.33227 0.33261 0.33270 0.33423 Eigenvalues --- 0.35163 0.37871 0.43905 0.50725 0.50973 Eigenvalues --- 0.56213 0.56637 0.57452 0.69301 RFO step: Lambda=-4.82042196D-04 EMin= 2.39100034D-03 Quartic linear search produced a step of 0.40928. Iteration 1 RMS(Cart)= 0.09566238 RMS(Int)= 0.00247678 Iteration 2 RMS(Cart)= 0.00372205 RMS(Int)= 0.00010582 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00010579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66944 0.00102 -0.00731 0.01079 0.00348 2.67292 R2 2.82386 0.00062 0.00440 0.00143 0.00584 2.82970 R3 2.82709 -0.00257 0.00650 -0.00932 -0.00280 2.82429 R4 5.15003 -0.00232 0.03329 -0.03996 -0.00670 5.14332 R5 2.70755 -0.00059 0.00400 -0.00232 0.00173 2.70927 R6 2.70479 0.00073 0.00412 -0.00184 0.00233 2.70712 R7 2.60892 0.00046 0.00030 0.00115 0.00145 2.61037 R8 2.04666 0.00006 -0.00035 0.00037 0.00002 2.04668 R9 2.65229 0.00069 0.00356 -0.00000 0.00349 2.65578 R10 2.05179 -0.00064 -0.00032 -0.00073 -0.00105 2.05074 R11 2.65301 0.00040 0.00221 -0.00041 0.00174 2.65475 R12 2.05435 -0.00053 -0.00035 -0.00051 -0.00086 2.05349 R13 2.60855 0.00049 0.00117 0.00122 0.00240 2.61095 R14 2.05184 -0.00061 -0.00021 -0.00078 -0.00099 2.05085 R15 2.04856 -0.00050 -0.00070 0.00040 -0.00030 2.04826 R16 2.06171 -0.00014 -0.00026 0.00084 0.00058 2.06229 R17 2.08396 -0.00107 -0.00233 -0.00183 -0.00417 2.07980 R18 2.06731 -0.00050 0.00031 -0.00056 -0.00025 2.06706 R19 2.05892 -0.00040 -0.00049 0.00049 0.00000 2.05893 R20 2.05093 -0.00029 -0.00003 -0.00036 -0.00039 2.05054 R21 3.76119 -0.00078 -0.00747 -0.00270 -0.01013 3.75106 A1 2.14834 -0.00083 0.00119 -0.00989 -0.00882 2.13952 A2 2.13848 -0.00109 0.00167 0.00011 0.00175 2.14023 A3 2.02999 -0.00017 0.01207 0.00180 0.01386 2.04385 A4 1.99637 0.00192 -0.00284 0.00979 0.00691 2.00328 A5 1.78803 0.00069 -0.00178 0.00867 0.00674 1.79478 A6 2.13067 -0.00184 0.00577 -0.00590 -0.00032 2.13035 A7 2.09621 0.00101 -0.00478 0.00230 -0.00268 2.09353 A8 2.05564 0.00083 -0.00053 0.00402 0.00354 2.05918 A9 2.10897 -0.00048 0.00007 -0.00250 -0.00261 2.10636 A10 2.10882 -0.00053 0.00027 -0.00255 -0.00259 2.10622 A11 2.06533 0.00102 -0.00003 0.00533 0.00498 2.07031 A12 2.09214 0.00001 -0.00010 -0.00010 -0.00023 2.09191 A13 2.09489 0.00005 0.00052 0.00060 0.00113 2.09602 A14 2.09613 -0.00005 -0.00043 -0.00046 -0.00089 2.09524 A15 2.10786 0.00036 0.00094 0.00120 0.00207 2.10994 A16 2.08755 -0.00017 -0.00072 -0.00070 -0.00138 2.08617 A17 2.08777 -0.00019 -0.00022 -0.00051 -0.00069 2.08708 A18 2.09146 -0.00041 -0.00077 -0.00079 -0.00156 2.08990 A19 2.09685 0.00000 0.00068 -0.00048 0.00019 2.09704 A20 2.09482 0.00041 0.00010 0.00130 0.00139 2.09621 A21 2.11026 -0.00031 0.00058 -0.00188 -0.00152 2.10874 A22 2.09736 -0.00015 0.00068 -0.00219 -0.00189 2.09546 A23 2.07548 0.00046 -0.00067 0.00431 0.00326 2.07874 A24 1.94358 0.00029 -0.00416 0.00098 -0.00329 1.94029 A25 1.90022 -0.00065 0.00830 -0.00062 0.00770 1.90791 A26 1.97345 -0.00010 -0.00357 -0.00867 -0.01236 1.96109 A27 1.88588 0.00003 0.00068 -0.00207 -0.00137 1.88451 A28 1.89323 0.00000 -0.00722 0.00442 -0.00303 1.89020 A29 1.86395 0.00044 0.00692 0.00637 0.01330 1.87726 A30 1.95653 0.00106 -0.01076 0.00674 -0.00417 1.95237 A31 2.04239 -0.00069 -0.00180 -0.00441 -0.00636 2.03603 A32 1.93696 -0.00011 -0.00209 0.00248 0.00017 1.93714 A33 1.86390 -0.00118 -0.00201 -0.00055 -0.00259 1.86131 A34 1.86773 0.00076 0.00242 0.01019 0.01259 1.88031 D1 3.06181 0.00077 0.08259 0.04618 0.12873 -3.09265 D2 -0.03988 0.00042 0.07209 0.03355 0.10563 0.06575 D3 -0.08103 0.00082 0.08580 0.06476 0.15046 0.06943 D4 3.10046 0.00047 0.07530 0.05213 0.12736 -3.05536 D5 -0.99554 0.00076 0.09506 0.05144 0.14659 -0.84895 D6 2.18596 0.00041 0.08455 0.03881 0.12349 2.30944 D7 2.90770 -0.00007 -0.00360 -0.00610 -0.00967 2.89804 D8 -1.29791 -0.00026 0.00002 -0.00845 -0.00846 -1.30637 D9 0.77076 -0.00021 0.01197 -0.00627 0.00560 0.77636 D10 -0.23273 -0.00011 -0.00659 -0.02330 -0.02982 -0.26256 D11 1.84484 -0.00031 -0.00297 -0.02565 -0.02862 1.81621 D12 -2.36968 -0.00026 0.00897 -0.02347 -0.01455 -2.38424 D13 0.58149 0.00019 -0.02067 -0.00930 -0.02989 0.55160 D14 2.65906 -0.00001 -0.01705 -0.01165 -0.02868 2.63037 D15 -1.55546 0.00004 -0.00511 -0.00947 -0.01462 -1.57008 D16 2.61383 0.00002 -0.01249 -0.00202 -0.01450 2.59934 D17 0.34740 -0.00023 0.00371 -0.00823 -0.00463 0.34277 D18 -0.52891 0.00006 -0.00952 0.01506 0.00566 -0.52324 D19 -2.79533 -0.00019 0.00668 0.00885 0.01552 -2.77981 D20 -3.09669 -0.00032 -0.01891 -0.01355 -0.03257 -3.12926 D21 0.03202 0.00024 -0.00590 0.01307 0.00701 0.03903 D22 0.00589 0.00003 -0.00881 -0.00124 -0.01004 -0.00415 D23 3.13460 0.00059 0.00420 0.02539 0.02954 -3.11905 D24 3.09340 0.00017 0.00759 0.00620 0.01368 3.10708 D25 -0.06256 0.00055 0.02631 0.02586 0.05206 -0.01050 D26 -0.00998 -0.00011 -0.00271 -0.00567 -0.00841 -0.01839 D27 3.11725 0.00027 0.01601 0.01399 0.02997 -3.13597 D28 0.00131 0.00004 0.01195 0.00536 0.01729 0.01861 D29 3.13652 0.00020 0.01021 0.01100 0.02122 -3.12545 D30 -3.12771 -0.00050 -0.00075 -0.02056 -0.02143 3.13405 D31 0.00749 -0.00034 -0.00249 -0.01492 -0.01750 -0.01001 D32 -0.00480 -0.00003 -0.00365 -0.00275 -0.00642 -0.01121 D33 3.13796 0.00003 -0.00575 -0.00028 -0.00605 3.13192 D34 -3.14000 -0.00019 -0.00191 -0.00840 -0.01035 3.13284 D35 0.00276 -0.00012 -0.00401 -0.00593 -0.00998 -0.00721 D36 0.00073 -0.00005 -0.00781 -0.00412 -0.01193 -0.01120 D37 -3.13033 -0.00013 -0.00807 -0.00618 -0.01428 3.13858 D38 3.14116 -0.00011 -0.00571 -0.00659 -0.01231 3.12885 D39 0.01009 -0.00020 -0.00597 -0.00864 -0.01465 -0.00455 D40 0.00678 0.00011 0.01087 0.00831 0.01916 0.02594 D41 -3.12062 -0.00026 -0.00766 -0.01106 -0.01881 -3.13943 D42 3.13786 0.00019 0.01114 0.01035 0.02149 -3.12384 D43 0.01045 -0.00018 -0.00740 -0.00902 -0.01648 -0.00603 Item Value Threshold Converged? Maximum Force 0.002571 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.317557 0.001800 NO RMS Displacement 0.095920 0.001200 NO Predicted change in Energy=-4.013872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312821 -0.000895 0.065922 2 6 0 0.197932 0.008807 1.475661 3 6 0 0.981410 0.884568 2.297037 4 6 0 0.856684 0.860106 3.672526 5 6 0 -0.029855 -0.046391 4.278666 6 6 0 -0.805740 -0.924160 3.503373 7 6 0 -0.708674 -0.890022 2.125555 8 1 0 -1.313562 -1.570493 1.537427 9 1 0 -1.484497 -1.621261 3.984134 10 1 0 -0.117071 -0.067285 5.361619 11 1 0 1.443523 1.537673 4.284239 12 1 0 1.665231 1.596038 1.850707 13 6 0 -0.542441 -0.866261 -0.806952 14 1 0 -0.478389 -0.557665 -1.851765 15 1 0 -0.195067 -1.908352 -0.738695 16 1 0 -1.594353 -0.848777 -0.507517 17 6 0 1.314171 0.832329 -0.666690 18 1 0 1.644415 0.353263 -1.587846 19 1 0 2.160339 1.194121 -0.091754 20 35 0 0.229344 2.406217 -1.201617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414446 0.000000 3 C 2.491773 1.433685 0.000000 4 C 3.747627 2.446402 1.381349 0.000000 5 C 4.226903 2.812787 2.411678 1.405380 0.000000 6 C 3.730908 2.447326 2.814365 2.444560 1.404833 7 C 2.464973 1.432547 2.456616 2.811835 2.410061 8 H 2.697052 2.186920 3.445465 3.895694 3.388979 9 H 4.605250 3.432219 3.899509 3.425699 2.164012 10 H 5.313533 3.899447 3.391806 2.159002 1.086661 11 H 4.630322 3.431769 2.142210 1.085204 2.163361 12 H 2.750393 2.193838 1.083056 2.124704 3.386129 13 C 1.497411 2.554255 3.875857 5.000362 5.176721 14 H 2.147912 3.442392 4.628564 5.857498 6.168044 15 H 2.131608 2.955219 4.289542 5.313136 5.354260 16 H 2.164498 2.807264 4.183846 5.138154 5.098924 17 C 1.494552 2.552224 2.982808 4.363355 5.199529 18 H 2.152561 3.405296 3.976704 5.343120 6.113826 19 H 2.205957 2.777193 2.681794 3.997610 5.043450 20 Br 2.721729 3.593937 3.888650 5.151824 6.009657 6 7 8 9 10 6 C 0.000000 7 C 1.381654 0.000000 8 H 2.130862 1.083893 0.000000 9 H 1.085261 2.142644 2.453196 0.000000 10 H 2.159070 3.391018 4.279681 2.486396 0.000000 11 H 3.424844 3.896867 4.980681 4.317665 2.484369 12 H 3.897230 3.448400 4.358700 4.982299 4.274312 13 C 4.318747 2.937311 2.566453 4.940850 6.234627 14 H 5.377637 3.997820 3.634550 6.016744 7.239056 15 H 4.397351 3.082972 2.558497 4.904096 6.372554 16 H 4.088378 2.778345 2.186667 4.558917 6.102447 17 C 4.996870 3.854223 4.187681 5.956746 6.260853 18 H 5.792718 4.568604 4.713576 6.688483 7.181557 19 H 5.119540 4.182267 4.729198 6.150128 6.042932 20 Br 5.856599 4.776521 5.069235 6.786004 7.022414 11 12 13 14 15 11 H 0.000000 12 H 2.444307 0.000000 13 C 5.970190 4.242626 0.000000 14 H 6.762745 4.789764 1.091315 0.000000 15 H 6.307926 4.737769 1.100582 1.773007 0.000000 16 H 6.155060 4.707784 1.093840 1.771193 1.770352 17 C 5.002594 2.654013 2.520296 2.559249 3.129588 18 H 5.993710 3.656305 2.622857 2.325025 3.036389 19 H 4.447603 2.044462 3.472996 3.623435 3.948647 20 Br 5.685351 3.469127 3.385340 3.115795 4.360038 16 17 18 19 20 16 H 0.000000 17 C 3.363179 0.000000 18 H 3.619618 1.089538 0.000000 19 H 4.294649 1.085101 1.792069 0.000000 20 Br 3.795080 1.984974 2.523137 2.535688 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186543 -0.879171 0.494196 2 6 0 -1.081570 -0.310357 0.231518 3 6 0 -1.373488 1.063676 0.518347 4 6 0 -2.626604 1.586144 0.263685 5 6 0 -3.635459 0.760449 -0.261226 6 6 0 -3.385118 -0.592384 -0.545356 7 6 0 -2.127866 -1.118956 -0.319505 8 1 0 -1.945621 -2.163505 -0.544289 9 1 0 -4.173813 -1.219866 -0.947870 10 1 0 -4.621915 1.174823 -0.451044 11 1 0 -2.832671 2.631337 0.470510 12 1 0 -0.608973 1.719631 0.916154 13 6 0 0.523501 -2.295345 0.143268 14 1 0 1.599612 -2.469074 0.195916 15 1 0 0.034521 -2.973882 0.858648 16 1 0 0.180039 -2.568838 -0.858591 17 6 0 1.285765 -0.121868 1.166422 18 1 0 1.927987 -0.776030 1.755247 19 1 0 0.995140 0.753997 1.737248 20 35 0 2.367185 0.495379 -0.379429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9943534 0.4854312 0.4235476 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 716.4663690229 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.88D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999961 -0.007143 -0.001369 0.005068 Ang= -1.02 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.41532101 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002587255 0.000616642 -0.002406279 2 6 -0.000130037 0.000386435 0.000715264 3 6 -0.000141566 -0.000386183 -0.000529150 4 6 -0.000295138 -0.000666276 0.000033208 5 6 0.000233993 0.000195342 -0.000511821 6 6 -0.000015068 0.000265258 -0.000308558 7 6 0.000143809 0.000016318 0.000508348 8 1 0.000107288 0.000326410 0.000055561 9 1 0.000193872 0.000250777 0.000004634 10 1 -0.000024140 0.000020048 -0.000220820 11 1 -0.000076602 -0.000237900 -0.000142326 12 1 -0.000550802 0.000497105 -0.000939068 13 6 -0.001743265 0.002045195 0.000359037 14 1 0.000280358 -0.000260082 0.000036543 15 1 0.000376590 0.000132071 0.000141082 16 1 0.000481265 -0.000870413 0.000008932 17 6 -0.001868205 -0.002079046 0.001927582 18 1 0.000161644 0.000712328 -0.000055491 19 1 0.000023613 0.000010338 0.000457731 20 35 0.000255136 -0.000974369 0.000865588 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587255 RMS 0.000814611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002967452 RMS 0.000737392 Search for a local minimum. Step number 12 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 11 12 DE= -4.29D-04 DEPred=-4.01D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 4.4946D+00 1.0355D+00 Trust test= 1.07D+00 RLast= 3.45D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00298 0.00498 0.01794 0.01955 0.02209 Eigenvalues --- 0.02621 0.02846 0.02854 0.02855 0.02855 Eigenvalues --- 0.02856 0.02865 0.02893 0.05023 0.05482 Eigenvalues --- 0.05836 0.07027 0.12886 0.15045 0.15961 Eigenvalues --- 0.15978 0.16000 0.16003 0.16007 0.16044 Eigenvalues --- 0.16223 0.16257 0.17617 0.18052 0.21860 Eigenvalues --- 0.21994 0.22100 0.23602 0.23995 0.30698 Eigenvalues --- 0.31742 0.32211 0.32260 0.32286 0.32709 Eigenvalues --- 0.33058 0.33241 0.33262 0.33300 0.33717 Eigenvalues --- 0.34505 0.37821 0.43593 0.50717 0.50905 Eigenvalues --- 0.56219 0.56676 0.57182 0.71120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 RFO step: Lambda=-3.12585823D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.31296 -0.31296 Iteration 1 RMS(Cart)= 0.02971044 RMS(Int)= 0.00028390 Iteration 2 RMS(Cart)= 0.00037503 RMS(Int)= 0.00003649 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67292 -0.00128 0.00109 -0.00319 -0.00210 2.67082 R2 2.82970 -0.00058 0.00183 -0.00314 -0.00132 2.82838 R3 2.82429 -0.00296 -0.00088 -0.01136 -0.01224 2.81206 R4 5.14332 -0.00133 -0.00210 -0.02119 -0.02327 5.12005 R5 2.70927 -0.00176 0.00054 -0.00346 -0.00290 2.70637 R6 2.70712 -0.00060 0.00073 -0.00239 -0.00164 2.70548 R7 2.61037 -0.00053 0.00045 -0.00026 0.00020 2.61057 R8 2.04668 0.00037 0.00001 0.00089 0.00090 2.04758 R9 2.65578 -0.00069 0.00109 -0.00157 -0.00049 2.65529 R10 2.05074 -0.00027 -0.00033 -0.00045 -0.00078 2.04996 R11 2.65475 -0.00038 0.00054 -0.00048 0.00005 2.65480 R12 2.05349 -0.00022 -0.00027 -0.00038 -0.00065 2.05284 R13 2.61095 -0.00061 0.00075 -0.00072 0.00002 2.61097 R14 2.05085 -0.00028 -0.00031 -0.00053 -0.00084 2.05000 R15 2.04826 -0.00030 -0.00009 -0.00012 -0.00022 2.04805 R16 2.06229 -0.00009 0.00018 -0.00014 0.00004 2.06233 R17 2.07980 0.00000 -0.00130 0.00079 -0.00052 2.07928 R18 2.06706 -0.00047 -0.00008 -0.00103 -0.00111 2.06595 R19 2.05893 -0.00022 0.00000 -0.00045 -0.00045 2.05848 R20 2.05054 0.00026 -0.00012 0.00079 0.00067 2.05121 R21 3.75106 0.00003 -0.00317 -0.00239 -0.00559 3.74547 A1 2.13952 0.00112 -0.00276 -0.00118 -0.00396 2.13556 A2 2.14023 -0.00251 0.00055 -0.00807 -0.00756 2.13267 A3 2.04385 -0.00156 0.00434 -0.01001 -0.00566 2.03819 A4 2.00328 0.00139 0.00216 0.00936 0.01152 2.01480 A5 1.79478 0.00066 0.00211 0.00383 0.00590 1.80068 A6 2.13035 -0.00297 -0.00010 -0.00989 -0.01006 2.12029 A7 2.09353 0.00217 -0.00084 0.00607 0.00516 2.09870 A8 2.05918 0.00079 0.00111 0.00385 0.00499 2.06418 A9 2.10636 -0.00022 -0.00082 -0.00144 -0.00232 2.10403 A10 2.10622 -0.00074 -0.00081 -0.00404 -0.00500 2.10122 A11 2.07031 0.00096 0.00156 0.00531 0.00671 2.07702 A12 2.09191 -0.00011 -0.00007 -0.00080 -0.00086 2.09106 A13 2.09602 0.00006 0.00035 0.00053 0.00087 2.09689 A14 2.09524 0.00005 -0.00028 0.00028 -0.00001 2.09523 A15 2.10994 0.00016 0.00065 0.00101 0.00165 2.11158 A16 2.08617 -0.00006 -0.00043 -0.00041 -0.00084 2.08533 A17 2.08708 -0.00010 -0.00022 -0.00060 -0.00082 2.08626 A18 2.08990 -0.00012 -0.00049 0.00017 -0.00032 2.08958 A19 2.09704 -0.00009 0.00006 -0.00085 -0.00079 2.09625 A20 2.09621 0.00021 0.00044 0.00069 0.00113 2.09734 A21 2.10874 -0.00050 -0.00048 -0.00270 -0.00322 2.10552 A22 2.09546 0.00013 -0.00059 -0.00002 -0.00071 2.09475 A23 2.07874 0.00037 0.00102 0.00275 0.00367 2.08241 A24 1.94029 0.00007 -0.00103 0.00227 0.00122 1.94151 A25 1.90791 -0.00087 0.00241 -0.00788 -0.00547 1.90244 A26 1.96109 0.00084 -0.00387 0.00434 0.00046 1.96155 A27 1.88451 0.00008 -0.00043 -0.00278 -0.00321 1.88130 A28 1.89020 0.00003 -0.00095 0.00681 0.00582 1.89603 A29 1.87726 -0.00017 0.00416 -0.00313 0.00104 1.87830 A30 1.95237 0.00105 -0.00130 0.00948 0.00817 1.96054 A31 2.03603 -0.00076 -0.00199 -0.00287 -0.00488 2.03115 A32 1.93714 -0.00011 0.00005 0.00106 0.00110 1.93824 A33 1.86131 -0.00067 -0.00081 -0.00230 -0.00311 1.85821 A34 1.88031 0.00012 0.00394 -0.00100 0.00292 1.88324 D1 -3.09265 0.00021 0.04029 0.00172 0.04199 -3.05065 D2 0.06575 0.00006 0.03306 -0.00086 0.03222 0.09797 D3 0.06943 -0.00011 0.04709 -0.00527 0.04180 0.11123 D4 -3.05536 -0.00026 0.03986 -0.00785 0.03202 -3.02334 D5 -0.84895 0.00069 0.04588 -0.00555 0.04030 -0.80865 D6 2.30944 0.00054 0.03865 -0.00813 0.03053 2.33997 D7 2.89804 -0.00002 -0.00303 -0.02526 -0.02829 2.86975 D8 -1.30637 -0.00044 -0.00265 -0.03233 -0.03498 -1.34136 D9 0.77636 -0.00071 0.00175 -0.03877 -0.03704 0.73933 D10 -0.26256 0.00023 -0.00933 -0.01896 -0.02830 -0.29086 D11 1.81621 -0.00019 -0.00896 -0.02603 -0.03499 1.78122 D12 -2.38424 -0.00045 -0.00456 -0.03247 -0.03705 -2.42128 D13 0.55160 0.00055 -0.00935 -0.01324 -0.02256 0.52904 D14 2.63037 0.00014 -0.00898 -0.02031 -0.02926 2.60112 D15 -1.57008 -0.00013 -0.00457 -0.02674 -0.03131 -1.60138 D16 2.59934 0.00012 -0.00454 0.00693 0.00237 2.60171 D17 0.34277 -0.00003 -0.00145 -0.00121 -0.00267 0.34010 D18 -0.52324 -0.00018 0.00177 0.00054 0.00234 -0.52090 D19 -2.77981 -0.00033 0.00486 -0.00759 -0.00271 -2.78252 D20 -3.12926 0.00007 -0.01019 0.00434 -0.00582 -3.13508 D21 0.03903 0.00027 0.00219 0.01170 0.01383 0.05285 D22 -0.00415 0.00023 -0.00314 0.00689 0.00377 -0.00038 D23 -3.11905 0.00043 0.00924 0.01425 0.02342 -3.09563 D24 3.10708 0.00001 0.00428 -0.00007 0.00425 3.11133 D25 -0.01050 -0.00006 0.01629 -0.00167 0.01463 0.00413 D26 -0.01839 -0.00010 -0.00263 -0.00241 -0.00507 -0.02346 D27 -3.13597 -0.00017 0.00938 -0.00401 0.00531 -3.13066 D28 0.01861 -0.00018 0.00541 -0.00604 -0.00062 0.01799 D29 -3.12545 -0.00005 0.00664 -0.00194 0.00472 -3.12073 D30 3.13405 -0.00041 -0.00671 -0.01339 -0.02017 3.11387 D31 -0.01001 -0.00028 -0.00548 -0.00929 -0.01483 -0.02484 D32 -0.01121 0.00001 -0.00201 0.00065 -0.00138 -0.01259 D33 3.13192 0.00010 -0.00189 0.00333 0.00143 3.13334 D34 3.13284 -0.00013 -0.00324 -0.00346 -0.00672 3.12612 D35 -0.00721 -0.00003 -0.00312 -0.00077 -0.00391 -0.01113 D36 -0.01120 0.00012 -0.00374 0.00379 0.00004 -0.01116 D37 3.13858 0.00007 -0.00447 0.00200 -0.00247 3.13611 D38 3.12885 0.00002 -0.00385 0.00110 -0.00276 3.12609 D39 -0.00455 -0.00002 -0.00458 -0.00068 -0.00528 -0.00983 D40 0.02594 -0.00008 0.00600 -0.00283 0.00318 0.02912 D41 -3.13943 -0.00001 -0.00589 -0.00128 -0.00719 3.13656 D42 -3.12384 -0.00004 0.00673 -0.00105 0.00569 -3.11815 D43 -0.00603 0.00003 -0.00516 0.00050 -0.00468 -0.01071 Item Value Threshold Converged? Maximum Force 0.002967 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.091375 0.001800 NO RMS Displacement 0.029745 0.001200 NO Predicted change in Energy=-1.593768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312709 -0.005740 0.064042 2 6 0 0.196733 -0.001351 1.472604 3 6 0 0.967312 0.892690 2.283746 4 6 0 0.844320 0.875300 3.659607 5 6 0 -0.027558 -0.041151 4.271417 6 6 0 -0.792128 -0.935264 3.503550 7 6 0 -0.698581 -0.908033 2.125325 8 1 0 -1.287872 -1.603945 1.539647 9 1 0 -1.457006 -1.640343 3.991019 10 1 0 -0.114361 -0.055416 5.354165 11 1 0 1.416815 1.568625 4.266502 12 1 0 1.623684 1.622048 1.824122 13 6 0 -0.562753 -0.849056 -0.809192 14 1 0 -0.516667 -0.521649 -1.849240 15 1 0 -0.211685 -1.891076 -0.768893 16 1 0 -1.607010 -0.838951 -0.485733 17 6 0 1.331975 0.810050 -0.650068 18 1 0 1.661881 0.341773 -1.576594 19 1 0 2.178716 1.147610 -0.060752 20 35 0 0.277698 2.405440 -1.171241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413335 0.000000 3 C 2.482493 1.432150 0.000000 4 C 3.739910 2.443536 1.381456 0.000000 5 C 4.221261 2.808068 2.410946 1.405121 0.000000 6 C 3.730268 2.444337 2.815132 2.445497 1.404857 7 C 2.466927 1.431679 2.458231 2.813332 2.409868 8 H 2.700654 2.185602 3.445682 3.897066 3.390174 9 H 4.607056 3.429805 3.899789 3.425550 2.163183 10 H 5.307567 3.894384 3.390634 2.157969 1.086316 11 H 4.621509 3.429182 2.142490 1.084792 2.162780 12 H 2.732441 2.189790 1.083532 2.129330 3.388523 13 C 1.496714 2.549905 3.865365 4.992336 5.172207 14 H 2.148180 3.437194 4.613472 5.843898 6.158941 15 H 2.126796 2.960097 4.296277 5.327250 5.372229 16 H 2.163750 2.791084 4.158814 5.111900 5.075592 17 C 1.488076 2.540253 2.957546 4.337668 5.176282 18 H 2.152375 3.400295 3.960829 5.326430 6.099186 19 H 2.197219 2.756727 2.651255 3.961797 5.004846 20 Br 2.709416 3.576187 3.834177 5.098968 5.975074 6 7 8 9 10 6 C 0.000000 7 C 1.381665 0.000000 8 H 2.133029 1.083779 0.000000 9 H 1.084816 2.142966 2.457469 0.000000 10 H 2.158304 3.390233 4.280843 2.484523 0.000000 11 H 3.425053 3.897868 4.981593 4.316505 2.482947 12 H 3.898265 3.447455 4.354896 4.982900 4.277370 13 C 4.319698 2.938251 2.571517 4.946498 6.230401 14 H 5.375809 3.997444 3.640148 6.020328 7.229680 15 H 4.416363 3.095148 2.563197 4.926505 6.393040 16 H 4.072799 2.765437 2.188431 4.550389 6.078351 17 C 4.981012 3.844187 4.181606 5.943276 6.236325 18 H 5.784536 4.564866 4.711457 6.682407 7.165768 19 H 5.086111 4.157335 4.706332 6.116208 6.002233 20 Br 5.844527 4.774889 5.086756 6.784282 6.985016 11 12 13 14 15 11 H 0.000000 12 H 2.451708 0.000000 13 C 5.960415 4.221517 0.000000 14 H 6.746103 4.761316 1.091339 0.000000 15 H 6.322717 4.736491 1.100308 1.770733 0.000000 16 H 6.125658 4.672188 1.093252 1.774452 1.770333 17 C 4.975470 2.620315 2.523480 2.574668 3.113372 18 H 5.975533 3.633928 2.637419 2.359218 3.024607 19 H 4.413941 2.021361 3.473110 3.640083 3.930533 20 Br 5.618442 3.376030 3.380707 3.107821 4.342974 16 17 18 19 20 16 H 0.000000 17 C 3.373996 0.000000 18 H 3.642765 1.089298 0.000000 19 H 4.296365 1.085454 1.792838 0.000000 20 Br 3.814199 1.982017 2.517736 2.535585 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190564 -0.894352 0.481045 2 6 0 -1.076585 -0.321646 0.228344 3 6 0 -1.340208 1.059928 0.498172 4 6 0 -2.588332 1.597983 0.250974 5 6 0 -3.615211 0.779566 -0.249103 6 6 0 -3.389765 -0.580789 -0.517865 7 6 0 -2.137799 -1.123591 -0.301198 8 1 0 -1.972517 -2.174868 -0.506320 9 1 0 -4.194267 -1.200783 -0.898928 10 1 0 -4.596809 1.206481 -0.434283 11 1 0 -2.775196 2.649783 0.439576 12 1 0 -0.550662 1.708323 0.859066 13 6 0 0.522732 -2.303614 0.101837 14 1 0 1.600319 -2.475081 0.122485 15 1 0 0.059346 -2.988617 0.827594 16 1 0 0.145910 -2.567833 -0.889825 17 6 0 1.277603 -0.143533 1.165872 18 1 0 1.928785 -0.795694 1.746578 19 1 0 0.974165 0.721861 1.746586 20 35 0 2.352084 0.499906 -0.370314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9929447 0.4914178 0.4265917 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 718.3733421541 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.90D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 -0.003052 -0.000829 0.001352 Ang= -0.39 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.41550883 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000004889 -0.001757695 -0.001240017 2 6 -0.000222692 0.001179500 0.000739529 3 6 -0.000445907 -0.000172483 0.000556912 4 6 -0.000242523 -0.000380928 -0.000235019 5 6 0.000209539 0.000158045 -0.000419853 6 6 0.000231667 0.000239071 -0.000427730 7 6 0.000675609 -0.000031740 0.000643430 8 1 -0.000164925 0.000279220 0.000205907 9 1 -0.000092865 0.000090067 0.000070680 10 1 -0.000000986 -0.000039893 0.000025916 11 1 0.000097140 -0.000068276 0.000042144 12 1 -0.000390691 0.000137750 0.000091519 13 6 -0.000715966 0.001883397 0.000193795 14 1 0.000188812 -0.000086642 -0.000036948 15 1 0.000375380 -0.000384901 -0.000024783 16 1 0.000388521 -0.000678118 -0.000325820 17 6 0.000049878 -0.000753307 -0.000018721 18 1 0.000156584 0.000103662 -0.000053482 19 1 0.000080588 -0.000165427 -0.000296219 20 35 -0.000172274 0.000448698 0.000508759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001883397 RMS 0.000509231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001391488 RMS 0.000373409 Search for a local minimum. Step number 13 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 11 12 13 DE= -1.88D-04 DEPred=-1.59D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 4.4946D+00 4.3167D-01 Trust test= 1.18D+00 RLast= 1.44D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00471 0.01726 0.01973 0.02483 Eigenvalues --- 0.02675 0.02730 0.02854 0.02855 0.02855 Eigenvalues --- 0.02860 0.02866 0.02877 0.04964 0.05237 Eigenvalues --- 0.05849 0.07011 0.12993 0.15309 0.15927 Eigenvalues --- 0.15976 0.16000 0.16002 0.16005 0.16030 Eigenvalues --- 0.16205 0.16225 0.17502 0.18021 0.21974 Eigenvalues --- 0.22092 0.23542 0.23966 0.25716 0.30650 Eigenvalues --- 0.31739 0.32256 0.32284 0.32337 0.32664 Eigenvalues --- 0.32979 0.33244 0.33261 0.33335 0.33997 Eigenvalues --- 0.35182 0.39181 0.43599 0.50699 0.51669 Eigenvalues --- 0.56228 0.56667 0.57331 0.70144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 RFO step: Lambda=-1.59965173D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.64488 -0.42455 -0.22033 Iteration 1 RMS(Cart)= 0.03818009 RMS(Int)= 0.00048016 Iteration 2 RMS(Cart)= 0.00058720 RMS(Int)= 0.00004405 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67082 0.00132 -0.00059 0.00268 0.00209 2.67291 R2 2.82838 -0.00044 0.00044 -0.00245 -0.00201 2.82637 R3 2.81206 0.00001 -0.00851 0.00230 -0.00621 2.80585 R4 5.12005 -0.00022 -0.01648 0.01280 -0.00369 5.11637 R5 2.70637 -0.00016 -0.00149 0.00035 -0.00111 2.70526 R6 2.70548 -0.00021 -0.00054 -0.00049 -0.00102 2.70446 R7 2.61057 -0.00047 0.00045 -0.00150 -0.00103 2.60954 R8 2.04758 -0.00018 0.00058 -0.00071 -0.00013 2.04745 R9 2.65529 -0.00072 0.00045 -0.00187 -0.00143 2.65386 R10 2.04996 0.00003 -0.00073 0.00073 -0.00000 2.04996 R11 2.65480 -0.00045 0.00041 -0.00131 -0.00093 2.65387 R12 2.05284 0.00003 -0.00061 0.00067 0.00006 2.05290 R13 2.61097 -0.00049 0.00054 -0.00167 -0.00114 2.60982 R14 2.05000 0.00003 -0.00076 0.00076 -0.00000 2.05000 R15 2.04805 -0.00020 -0.00020 -0.00016 -0.00037 2.04768 R16 2.06233 0.00002 0.00016 0.00023 0.00038 2.06272 R17 2.07928 0.00048 -0.00125 0.00250 0.00125 2.08053 R18 2.06595 -0.00047 -0.00077 -0.00082 -0.00160 2.06435 R19 2.05848 0.00005 -0.00029 0.00063 0.00034 2.05881 R20 2.05121 -0.00015 0.00034 -0.00037 -0.00003 2.05118 R21 3.74547 0.00047 -0.00584 0.00387 -0.00196 3.74351 A1 2.13556 0.00139 -0.00449 0.00698 0.00247 2.13803 A2 2.13267 -0.00035 -0.00449 0.00402 -0.00049 2.13218 A3 2.03819 -0.00114 -0.00060 -0.00843 -0.00901 2.02918 A4 2.01480 -0.00104 0.00895 -0.01092 -0.00197 2.01282 A5 1.80068 -0.00000 0.00529 0.00181 0.00709 1.80777 A6 2.12029 -0.00003 -0.00656 0.00419 -0.00246 2.11783 A7 2.09870 0.00060 0.00274 -0.00024 0.00241 2.10111 A8 2.06418 -0.00057 0.00400 -0.00398 0.00006 2.06424 A9 2.10403 0.00035 -0.00207 0.00259 0.00043 2.10446 A10 2.10122 -0.00014 -0.00380 0.00119 -0.00280 2.09842 A11 2.07702 -0.00021 0.00543 -0.00350 0.00172 2.07874 A12 2.09106 -0.00000 -0.00060 -0.00008 -0.00066 2.09040 A13 2.09689 0.00002 0.00081 0.00010 0.00089 2.09778 A14 2.09523 -0.00002 -0.00020 -0.00002 -0.00024 2.09499 A15 2.11158 -0.00009 0.00152 -0.00107 0.00044 2.11203 A16 2.08533 0.00007 -0.00084 0.00079 -0.00005 2.08528 A17 2.08626 0.00002 -0.00068 0.00027 -0.00040 2.08586 A18 2.08958 0.00010 -0.00055 0.00067 0.00012 2.08970 A19 2.09625 -0.00012 -0.00047 -0.00046 -0.00093 2.09532 A20 2.09734 0.00002 0.00103 -0.00021 0.00082 2.09816 A21 2.10552 0.00021 -0.00241 0.00200 -0.00046 2.10506 A22 2.09475 0.00004 -0.00088 0.00067 -0.00031 2.09444 A23 2.08241 -0.00024 0.00309 -0.00237 0.00061 2.08302 A24 1.94151 -0.00017 0.00006 -0.00110 -0.00106 1.94044 A25 1.90244 -0.00045 -0.00183 -0.00242 -0.00425 1.89819 A26 1.96155 0.00097 -0.00243 0.00720 0.00476 1.96631 A27 1.88130 0.00002 -0.00237 -0.00188 -0.00427 1.87703 A28 1.89603 -0.00013 0.00309 0.00109 0.00416 1.90018 A29 1.87830 -0.00027 0.00360 -0.00333 0.00028 1.87859 A30 1.96054 0.00045 0.00435 -0.00304 0.00132 1.96186 A31 2.03115 -0.00001 -0.00455 0.00271 -0.00184 2.02931 A32 1.93824 -0.00028 0.00075 -0.00301 -0.00226 1.93597 A33 1.85821 0.00073 -0.00257 0.00049 -0.00207 1.85614 A34 1.88324 -0.00055 0.00466 -0.00044 0.00421 1.88745 D1 -3.05065 0.00007 0.05544 -0.00017 0.05527 -2.99538 D2 0.09797 0.00008 0.04405 0.00568 0.04978 0.14775 D3 0.11123 0.00005 0.06010 -0.00499 0.05506 0.16629 D4 -3.02334 0.00006 0.04871 0.00086 0.04957 -2.97376 D5 -0.80865 0.00028 0.05829 0.00061 0.05888 -0.74977 D6 2.33997 0.00029 0.04690 0.00646 0.05339 2.39336 D7 2.86975 0.00002 -0.02037 -0.00293 -0.02330 2.84645 D8 -1.34136 -0.00034 -0.02443 -0.00744 -0.03185 -1.37321 D9 0.73933 -0.00038 -0.02265 -0.00870 -0.03136 0.70797 D10 -0.29086 0.00005 -0.02482 0.00174 -0.02309 -0.31395 D11 1.78122 -0.00032 -0.02887 -0.00277 -0.03164 1.74958 D12 -2.42128 -0.00035 -0.02710 -0.00404 -0.03115 -2.45243 D13 0.52904 0.00044 -0.02114 0.00126 -0.01988 0.50916 D14 2.60112 0.00008 -0.02519 -0.00325 -0.02843 2.57269 D15 -1.60138 0.00005 -0.02341 -0.00452 -0.02794 -1.62932 D16 2.60171 0.00040 -0.00166 0.01589 0.01422 2.61593 D17 0.34010 0.00038 -0.00275 0.02072 0.01796 0.35805 D18 -0.52090 0.00035 0.00276 0.01119 0.01397 -0.50693 D19 -2.78252 0.00033 0.00167 0.01603 0.01772 -2.76480 D20 -3.13508 0.00018 -0.01093 0.01108 0.00020 -3.13487 D21 0.05285 0.00020 0.01046 0.00405 0.01443 0.06729 D22 -0.00038 0.00017 0.00022 0.00535 0.00559 0.00521 D23 -3.09563 0.00019 0.02161 -0.00168 0.01982 -3.07581 D24 3.11133 -0.00007 0.00575 -0.00601 -0.00022 3.11111 D25 0.00413 -0.00021 0.02090 -0.01584 0.00508 0.00920 D26 -0.02346 -0.00006 -0.00512 -0.00037 -0.00553 -0.02899 D27 -3.13066 -0.00020 0.01003 -0.01020 -0.00024 -3.13090 D28 0.01799 -0.00014 0.00341 -0.00533 -0.00191 0.01608 D29 -3.12073 -0.00011 0.00772 -0.00623 0.00152 -3.11921 D30 3.11387 -0.00015 -0.01773 0.00173 -0.01610 3.09777 D31 -0.02484 -0.00012 -0.01342 0.00083 -0.01267 -0.03751 D32 -0.01259 -0.00001 -0.00230 0.00032 -0.00201 -0.01460 D33 3.13334 0.00005 -0.00041 0.00164 0.00121 3.13456 D34 3.12612 -0.00004 -0.00661 0.00122 -0.00543 3.12070 D35 -0.01113 0.00002 -0.00472 0.00253 -0.00221 -0.01333 D36 -0.01116 0.00012 -0.00260 0.00467 0.00206 -0.00910 D37 3.13611 0.00013 -0.00474 0.00599 0.00125 3.13735 D38 3.12609 0.00006 -0.00449 0.00336 -0.00115 3.12493 D39 -0.00983 0.00007 -0.00663 0.00467 -0.00197 -0.01180 D40 0.02912 -0.00007 0.00627 -0.00450 0.00179 0.03091 D41 3.13656 0.00007 -0.00878 0.00532 -0.00349 3.13307 D42 -3.11815 -0.00008 0.00840 -0.00581 0.00260 -3.11555 D43 -0.01071 0.00006 -0.00665 0.00400 -0.00268 -0.01338 Item Value Threshold Converged? Maximum Force 0.001391 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.137601 0.001800 NO RMS Displacement 0.038179 0.001200 NO Predicted change in Energy=-8.026240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310987 -0.009853 0.063605 2 6 0 0.194603 -0.005537 1.473246 3 6 0 0.941385 0.912075 2.279267 4 6 0 0.821539 0.897184 3.654885 5 6 0 -0.025322 -0.038498 4.270972 6 6 0 -0.769778 -0.952903 3.508149 7 6 0 -0.679468 -0.928848 2.130256 8 1 0 -1.250471 -1.642411 1.548071 9 1 0 -1.416204 -1.671667 4.000424 10 1 0 -0.110969 -0.050302 5.353873 11 1 0 1.374513 1.609023 4.258439 12 1 0 1.565719 1.664746 1.812801 13 6 0 -0.584755 -0.824758 -0.814205 14 1 0 -0.544368 -0.478663 -1.848638 15 1 0 -0.238884 -1.869893 -0.800139 16 1 0 -1.624389 -0.815666 -0.478894 17 6 0 1.350449 0.777812 -0.646115 18 1 0 1.658810 0.311237 -1.581092 19 1 0 2.213142 1.074795 -0.058117 20 35 0 0.349682 2.413689 -1.142757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414444 0.000000 3 C 2.481232 1.431560 0.000000 4 C 3.739074 2.442847 1.380909 0.000000 5 C 4.220883 2.806549 2.409356 1.404363 0.000000 6 C 3.731257 2.443023 2.813605 2.444717 1.404368 7 C 2.469129 1.431141 2.457309 2.812812 2.409003 8 H 2.703152 2.184764 3.444456 3.896336 3.389353 9 H 4.609051 3.428894 3.898246 3.424308 2.162172 10 H 5.307223 3.892897 3.389221 2.157281 1.086348 11 H 4.620441 3.428744 2.142535 1.084791 2.161949 12 H 2.727329 2.187488 1.083466 2.129843 3.387485 13 C 1.495651 2.551657 3.862028 4.991544 5.175924 14 H 2.146646 3.435818 4.602306 5.835017 6.157335 15 H 2.123243 2.971871 4.314525 5.350557 5.395904 16 H 2.165484 2.788529 4.144363 5.099466 5.071709 17 C 1.484790 2.537973 2.956894 4.335043 5.170769 18 H 2.150525 3.401945 3.972163 5.334774 6.099612 19 H 2.193051 2.754395 2.665935 3.969193 4.999115 20 Br 2.707465 3.566536 3.783545 5.053693 5.955024 6 7 8 9 10 6 C 0.000000 7 C 1.381059 0.000000 8 H 2.132696 1.083584 0.000000 9 H 1.084814 2.142916 2.458121 0.000000 10 H 2.157641 3.389210 4.279884 2.482798 0.000000 11 H 3.424089 3.897280 4.980809 4.314812 2.481934 12 H 3.896260 3.445051 4.351815 4.980885 4.276900 13 C 4.328210 2.947822 2.586906 4.958751 6.234536 14 H 5.382461 4.006559 3.659306 6.032817 7.228243 15 H 4.436673 3.109163 2.566933 4.946795 6.418656 16 H 4.079915 2.777292 2.220790 4.565125 6.074323 17 C 4.974801 3.839464 4.175729 5.936719 6.230680 18 H 5.778968 4.558449 4.698118 6.673900 7.166350 19 H 5.072241 4.143761 4.686114 6.098111 5.996414 20 Br 5.849621 4.790023 5.123767 6.801529 6.963452 11 12 13 14 15 11 H 0.000000 12 H 2.453734 0.000000 13 C 5.957662 4.209908 0.000000 14 H 6.733270 4.738439 1.091542 0.000000 15 H 6.347844 4.751603 1.100969 1.768670 0.000000 16 H 6.108589 4.645547 1.092408 1.776574 1.770372 17 C 4.974549 2.622835 2.518233 2.571988 3.091932 18 H 5.988756 3.655019 2.629103 2.355741 2.994739 19 H 4.429600 2.065801 3.465284 3.636352 3.903103 20 Br 5.556139 3.282527 3.386541 3.108584 4.337382 16 17 18 19 20 16 H 0.000000 17 C 3.378875 0.000000 18 H 3.641998 1.089477 0.000000 19 H 4.298551 1.085440 1.791579 0.000000 20 Br 3.842708 1.980981 2.515206 2.538024 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190474 -0.917281 0.456554 2 6 0 -1.074656 -0.331361 0.218236 3 6 0 -1.309381 1.059305 0.463831 4 6 0 -2.553088 1.613253 0.233080 5 6 0 -3.602864 0.802457 -0.228240 6 6 0 -3.404946 -0.565466 -0.476967 7 6 0 -2.158153 -1.124656 -0.276621 8 1 0 -2.014350 -2.182388 -0.462842 9 1 0 -4.227868 -1.178209 -0.829340 10 1 0 -4.581076 1.241880 -0.401908 11 1 0 -2.718516 2.672040 0.401528 12 1 0 -0.496646 1.702150 0.780233 13 6 0 0.519531 -2.315816 0.040868 14 1 0 1.598265 -2.482490 0.036631 15 1 0 0.078584 -3.014491 0.768571 16 1 0 0.119245 -2.567397 -0.943934 17 6 0 1.277559 -0.191642 1.161035 18 1 0 1.934505 -0.862520 1.713580 19 1 0 0.973462 0.648115 1.777893 20 35 0 2.343644 0.510016 -0.354030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9905699 0.4954004 0.4272367 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 719.2380274665 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.91D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999980 -0.005949 -0.000899 0.001748 Ang= -0.72 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.41557449 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001716215 -0.002422855 -0.000113683 2 6 -0.000365387 0.001446312 0.000121513 3 6 0.000211546 -0.000130539 -0.000001316 4 6 -0.000119216 -0.000043978 0.000005225 5 6 -0.000003116 0.000029753 0.000242464 6 6 0.000126461 -0.000029446 0.000108276 7 6 0.000357005 0.000033297 -0.000310833 8 1 -0.000299437 0.000070982 -0.000053307 9 1 -0.000102382 0.000016465 -0.000029124 10 1 0.000043804 -0.000077390 0.000015754 11 1 0.000079051 0.000026331 -0.000037956 12 1 0.000057378 0.000083635 -0.000157600 13 6 -0.000066038 0.000561461 0.000502492 14 1 0.000029147 0.000010964 0.000032593 15 1 0.000207173 -0.000394678 -0.000189473 16 1 0.000064141 -0.000496027 -0.000045175 17 6 0.001504583 0.000161650 -0.000724209 18 1 0.000075134 -0.000036957 0.000084872 19 1 0.000132447 0.000224506 0.000135937 20 35 -0.000216076 0.000966512 0.000413551 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422855 RMS 0.000528341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001684542 RMS 0.000335564 Search for a local minimum. Step number 14 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 12 13 14 DE= -6.57D-05 DEPred=-8.03D-05 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 4.4946D+00 4.9250D-01 Trust test= 8.18D-01 RLast= 1.64D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.00622 0.01629 0.02010 0.02367 Eigenvalues --- 0.02630 0.02698 0.02854 0.02855 0.02855 Eigenvalues --- 0.02860 0.02875 0.02889 0.04697 0.05165 Eigenvalues --- 0.05871 0.07054 0.12971 0.14543 0.15875 Eigenvalues --- 0.15972 0.16000 0.16001 0.16020 0.16030 Eigenvalues --- 0.16156 0.16227 0.17069 0.18570 0.21984 Eigenvalues --- 0.22088 0.23544 0.24641 0.25660 0.30443 Eigenvalues --- 0.31561 0.32255 0.32283 0.32310 0.32600 Eigenvalues --- 0.32910 0.33244 0.33261 0.33335 0.34112 Eigenvalues --- 0.36962 0.39454 0.44524 0.50693 0.51656 Eigenvalues --- 0.56290 0.56716 0.57281 0.70105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 RFO step: Lambda=-1.44315837D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.70808 1.08241 -1.01771 0.22722 Iteration 1 RMS(Cart)= 0.01614804 RMS(Int)= 0.00010248 Iteration 2 RMS(Cart)= 0.00012658 RMS(Int)= 0.00002155 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67291 -0.00009 -0.00306 0.00526 0.00220 2.67511 R2 2.82637 -0.00014 -0.00178 0.00116 -0.00062 2.82575 R3 2.80585 0.00168 -0.00722 0.00787 0.00064 2.80649 R4 5.11637 0.00026 -0.01579 0.00487 -0.01089 5.10548 R5 2.70526 -0.00002 -0.00236 0.00171 -0.00066 2.70459 R6 2.70446 -0.00022 -0.00153 0.00061 -0.00093 2.70354 R7 2.60954 0.00009 0.00013 -0.00004 0.00010 2.60964 R8 2.04745 0.00016 0.00074 -0.00064 0.00011 2.04756 R9 2.65386 0.00011 -0.00076 0.00032 -0.00043 2.65343 R10 2.04996 0.00004 -0.00038 0.00038 0.00001 2.04997 R11 2.65387 0.00012 -0.00009 -0.00016 -0.00024 2.65363 R12 2.05290 0.00001 -0.00034 0.00029 -0.00005 2.05285 R13 2.60982 0.00021 -0.00020 0.00029 0.00009 2.60992 R14 2.05000 0.00004 -0.00044 0.00046 0.00002 2.05002 R15 2.04768 0.00014 0.00000 0.00002 0.00003 2.04770 R16 2.06272 -0.00003 -0.00021 0.00020 -0.00001 2.06271 R17 2.08053 0.00044 0.00017 0.00067 0.00084 2.08137 R18 2.06435 -0.00008 -0.00036 -0.00018 -0.00054 2.06381 R19 2.05881 -0.00004 -0.00046 0.00032 -0.00014 2.05868 R20 2.05118 0.00024 0.00062 -0.00050 0.00012 2.05130 R21 3.74351 0.00052 -0.00154 0.00435 0.00276 3.74627 A1 2.13803 0.00081 -0.00184 0.00388 0.00205 2.14008 A2 2.13218 -0.00115 -0.00623 0.00449 -0.00173 2.13045 A3 2.02918 -0.00136 -0.00499 -0.00232 -0.00732 2.02186 A4 2.01282 0.00033 0.00811 -0.00850 -0.00037 2.01245 A5 1.80777 0.00074 0.00106 0.00362 0.00467 1.81244 A6 2.11783 -0.00023 -0.00716 0.00603 -0.00110 2.11673 A7 2.10111 0.00012 0.00399 -0.00300 0.00101 2.10213 A8 2.06424 0.00011 0.00312 -0.00303 0.00008 2.06431 A9 2.10446 -0.00002 -0.00137 0.00142 0.00007 2.10454 A10 2.09842 -0.00009 -0.00255 0.00213 -0.00037 2.09805 A11 2.07874 0.00011 0.00367 -0.00337 0.00035 2.07909 A12 2.09040 0.00003 -0.00044 0.00053 0.00009 2.09048 A13 2.09778 -0.00009 0.00017 -0.00045 -0.00028 2.09750 A14 2.09499 0.00006 0.00026 -0.00006 0.00020 2.09519 A15 2.11203 -0.00013 0.00070 -0.00111 -0.00040 2.11162 A16 2.08528 0.00010 -0.00033 0.00069 0.00035 2.08563 A17 2.08586 0.00004 -0.00037 0.00043 0.00005 2.08591 A18 2.08970 0.00007 0.00007 0.00022 0.00028 2.08998 A19 2.09532 0.00001 -0.00040 0.00029 -0.00010 2.09521 A20 2.09816 -0.00008 0.00034 -0.00051 -0.00018 2.09798 A21 2.10506 -0.00006 -0.00206 0.00194 -0.00009 2.10497 A22 2.09444 0.00008 -0.00004 0.00022 0.00025 2.09469 A23 2.08302 -0.00002 0.00199 -0.00214 -0.00008 2.08294 A24 1.94044 -0.00013 0.00202 -0.00191 0.00008 1.94052 A25 1.89819 -0.00003 -0.00483 0.00239 -0.00245 1.89574 A26 1.96631 0.00049 0.00178 0.00152 0.00328 1.96959 A27 1.87703 -0.00007 -0.00098 -0.00029 -0.00130 1.87574 A28 1.90018 -0.00005 0.00408 -0.00274 0.00130 1.90148 A29 1.87859 -0.00024 -0.00228 0.00109 -0.00118 1.87740 A30 1.96186 0.00029 0.00702 -0.00404 0.00298 1.96484 A31 2.02931 -0.00005 -0.00187 0.00334 0.00147 2.03078 A32 1.93597 0.00000 0.00149 -0.00024 0.00125 1.93722 A33 1.85614 0.00078 -0.00126 0.00177 0.00049 1.85663 A34 1.88745 -0.00035 -0.00178 0.00139 -0.00040 1.88705 D1 -2.99538 -0.00047 -0.01219 -0.01008 -0.02229 -3.01768 D2 0.14775 -0.00033 -0.01306 -0.00545 -0.01854 0.12921 D3 0.16629 -0.00040 -0.01722 -0.00202 -0.01921 0.14708 D4 -2.97376 -0.00026 -0.01810 0.00260 -0.01545 -2.98922 D5 -0.74977 0.00004 -0.01864 -0.00249 -0.02115 -0.77092 D6 2.39336 0.00018 -0.01951 0.00213 -0.01739 2.37597 D7 2.84645 -0.00012 -0.01337 0.00074 -0.01263 2.83382 D8 -1.37321 -0.00030 -0.01643 0.00074 -0.01570 -1.38891 D9 0.70797 -0.00032 -0.02140 0.00464 -0.01678 0.69119 D10 -0.31395 -0.00021 -0.00885 -0.00667 -0.01554 -0.32949 D11 1.74958 -0.00038 -0.01192 -0.00667 -0.01861 1.73097 D12 -2.45243 -0.00040 -0.01688 -0.00278 -0.01969 -2.47212 D13 0.50916 0.00033 -0.00524 -0.00346 -0.00867 0.50049 D14 2.57269 0.00016 -0.00831 -0.00347 -0.01174 2.56095 D15 -1.62932 0.00014 -0.01327 0.00043 -0.01282 -1.64214 D16 2.61593 0.00020 0.00102 0.00792 0.00893 2.62486 D17 0.35805 -0.00003 -0.00630 0.00908 0.00279 0.36084 D18 -0.50693 0.00026 -0.00352 0.01531 0.01178 -0.49515 D19 -2.76480 0.00002 -0.01084 0.01647 0.00563 -2.75917 D20 -3.13487 0.00018 0.00274 0.00293 0.00571 -3.12916 D21 0.06729 0.00011 0.00512 -0.00040 0.00473 0.07202 D22 0.00521 0.00004 0.00363 -0.00160 0.00204 0.00725 D23 -3.07581 -0.00003 0.00601 -0.00493 0.00106 -3.07476 D24 3.11111 -0.00016 0.00031 -0.00434 -0.00400 3.10711 D25 0.00920 -0.00025 -0.00175 -0.00485 -0.00656 0.00265 D26 -0.02899 -0.00002 -0.00048 0.00014 -0.00036 -0.02935 D27 -3.13090 -0.00012 -0.00254 -0.00037 -0.00291 -3.13381 D28 0.01608 -0.00001 -0.00386 0.00209 -0.00175 0.01432 D29 -3.11921 -0.00006 -0.00153 -0.00037 -0.00188 -3.12109 D30 3.09777 0.00005 -0.00638 0.00557 -0.00081 3.09696 D31 -0.03751 0.00001 -0.00405 0.00312 -0.00094 -0.03845 D32 -0.01460 -0.00003 0.00095 -0.00116 -0.00020 -0.01480 D33 3.13456 -0.00003 0.00215 -0.00181 0.00034 3.13490 D34 3.12070 0.00001 -0.00138 0.00129 -0.00008 3.12062 D35 -0.01333 0.00001 -0.00018 0.00064 0.00047 -0.01287 D36 -0.00910 0.00005 0.00214 -0.00027 0.00187 -0.00722 D37 3.13735 0.00008 0.00093 0.00120 0.00214 3.13949 D38 3.12493 0.00005 0.00095 0.00038 0.00133 3.12626 D39 -0.01180 0.00008 -0.00027 0.00185 0.00159 -0.01021 D40 0.03091 -0.00002 -0.00236 0.00081 -0.00155 0.02936 D41 3.13307 0.00007 -0.00039 0.00137 0.00100 3.13407 D42 -3.11555 -0.00005 -0.00115 -0.00067 -0.00182 -3.11736 D43 -0.01338 0.00005 0.00082 -0.00011 0.00073 -0.01265 Item Value Threshold Converged? Maximum Force 0.001685 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.068366 0.001800 NO RMS Displacement 0.016145 0.001200 NO Predicted change in Energy=-5.094737D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309456 -0.010298 0.062724 2 6 0 0.190590 -0.003683 1.473318 3 6 0 0.947579 0.905636 2.278593 4 6 0 0.831290 0.889726 3.654557 5 6 0 -0.023791 -0.037595 4.271404 6 6 0 -0.780081 -0.942211 3.508788 7 6 0 -0.691694 -0.918099 2.130721 8 1 0 -1.272833 -1.623763 1.548913 9 1 0 -1.434471 -1.653546 4.001351 10 1 0 -0.107065 -0.050294 5.354457 11 1 0 1.393762 1.594584 4.257534 12 1 0 1.578094 1.652683 1.811267 13 6 0 -0.574953 -0.835050 -0.816820 14 1 0 -0.544598 -0.481801 -1.849171 15 1 0 -0.206722 -1.873072 -0.811538 16 1 0 -1.613106 -0.851844 -0.478160 17 6 0 1.345712 0.784068 -0.644924 18 1 0 1.655772 0.325627 -1.583273 19 1 0 2.206465 1.086239 -0.056608 20 35 0 0.326814 2.414251 -1.129101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415609 0.000000 3 C 2.481172 1.431210 0.000000 4 C 3.739467 2.442637 1.380960 0.000000 5 C 4.221941 2.806491 2.409262 1.404134 0.000000 6 C 3.732413 2.442575 2.812957 2.444128 1.404239 7 C 2.470428 1.430650 2.456642 2.812434 2.409129 8 H 2.704748 2.184486 3.443911 3.895984 3.389393 9 H 4.610241 3.428384 3.897623 3.423766 2.161999 10 H 5.308251 3.892815 3.389250 2.157269 1.086323 11 H 4.620368 3.428401 2.142413 1.084795 2.161865 12 H 2.726234 2.186989 1.083522 2.130149 3.387529 13 C 1.495323 2.553813 3.863894 4.994555 5.179743 14 H 2.146407 3.436282 4.603261 5.836538 6.158734 15 H 2.121485 2.978765 4.313066 5.353179 5.407286 16 H 2.167256 2.789438 4.152774 5.107591 5.074178 17 C 1.485130 2.538072 2.953006 4.331435 5.169232 18 H 2.152841 3.405578 3.968874 5.332245 6.101649 19 H 2.194375 2.755424 2.659056 3.962634 4.996873 20 Br 2.701701 3.554933 3.778048 5.045994 5.941375 6 7 8 9 10 6 C 0.000000 7 C 1.381109 0.000000 8 H 2.132704 1.083598 0.000000 9 H 1.084823 2.142861 2.457939 0.000000 10 H 2.157536 3.389299 4.279834 2.482603 0.000000 11 H 3.423674 3.896926 4.980473 4.314496 2.482205 12 H 3.895644 3.444257 4.351058 4.980277 4.277158 13 C 4.331795 2.951021 2.589556 4.962205 6.238543 14 H 5.382858 4.006437 3.658057 6.032700 7.229792 15 H 4.456508 3.131144 2.602014 4.971866 6.430548 16 H 4.074046 2.767608 2.195603 4.554191 6.077011 17 C 4.975175 3.840912 4.179396 5.937950 6.228908 18 H 5.785316 4.566312 4.710355 6.682421 7.168055 19 H 5.074063 4.147422 4.693327 6.101628 5.993643 20 Br 5.831044 4.771620 5.102567 6.780165 6.949731 11 12 13 14 15 11 H 0.000000 12 H 2.453890 0.000000 13 C 5.960539 4.210851 0.000000 14 H 6.735017 4.739266 1.091538 0.000000 15 H 6.346785 4.742955 1.101414 1.768185 0.000000 16 H 6.119891 4.658099 1.092124 1.777164 1.769735 17 C 4.969239 2.615601 2.517945 2.574084 3.081916 18 H 5.982803 3.645548 2.628832 2.358870 2.983075 19 H 4.419358 2.050529 3.464904 3.638733 3.892417 20 Br 5.552123 3.285035 3.386541 3.108855 4.332049 16 17 18 19 20 16 H 0.000000 17 C 3.385059 0.000000 18 H 3.645995 1.089406 0.000000 19 H 4.303835 1.085504 1.792345 0.000000 20 Br 3.854139 1.982443 2.516894 2.539084 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195928 -0.918316 0.462472 2 6 0 -1.069637 -0.332980 0.218182 3 6 0 -1.309616 1.053817 0.478117 4 6 0 -2.554056 1.606626 0.248286 5 6 0 -3.598783 0.798574 -0.228359 6 6 0 -3.394658 -0.565211 -0.493519 7 6 0 -2.147451 -1.123263 -0.292238 8 1 0 -1.999012 -2.177847 -0.492244 9 1 0 -4.213176 -1.175845 -0.859573 10 1 0 -4.577576 1.236794 -0.401638 11 1 0 -2.723550 2.662657 0.429534 12 1 0 -0.500101 1.695098 0.805935 13 6 0 0.527038 -2.319811 0.059771 14 1 0 1.606410 -2.481756 0.046229 15 1 0 0.098411 -3.009942 0.803485 16 1 0 0.115781 -2.589232 -0.915429 17 6 0 1.280434 -0.186842 1.165612 18 1 0 1.943755 -0.851748 1.717618 19 1 0 0.974831 0.654871 1.779163 20 35 0 2.334258 0.513182 -0.360658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9811031 0.4972732 0.4291192 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 719.6429247575 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.90D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000050 -0.000225 -0.000906 Ang= 0.11 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.41563663 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001371860 -0.002431189 0.000559214 2 6 -0.000202462 0.001420943 -0.000759086 3 6 0.000040320 0.000116587 0.000145487 4 6 0.000087260 0.000135673 -0.000095760 5 6 -0.000104824 -0.000068125 0.000247607 6 6 0.000039105 -0.000119308 0.000166816 7 6 0.000287352 -0.000156682 -0.000338245 8 1 -0.000239045 0.000047911 0.000022372 9 1 -0.000087432 0.000006400 -0.000033885 10 1 0.000039495 -0.000056825 0.000025828 11 1 0.000066794 0.000024133 -0.000017546 12 1 0.000064726 0.000013316 0.000091724 13 6 -0.000019186 0.000280461 0.000611816 14 1 -0.000037224 0.000095826 0.000013417 15 1 0.000231126 -0.000220685 -0.000175214 16 1 0.000016073 -0.000302951 -0.000109649 17 6 0.001065322 0.000384310 -0.000816952 18 1 0.000031318 -0.000062184 0.000132746 19 1 0.000071286 0.000110746 -0.000034946 20 35 0.000021855 0.000781642 0.000364257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002431189 RMS 0.000494702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001405815 RMS 0.000266959 Search for a local minimum. Step number 15 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 11 12 13 14 15 DE= -6.21D-05 DEPred=-5.09D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.01D-02 DXNew= 4.4946D+00 2.1016D-01 Trust test= 1.22D+00 RLast= 7.01D-02 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00167 0.00610 0.01699 0.01936 0.02289 Eigenvalues --- 0.02636 0.02806 0.02854 0.02855 0.02855 Eigenvalues --- 0.02857 0.02875 0.02899 0.05115 0.05521 Eigenvalues --- 0.05891 0.07004 0.12815 0.14043 0.15593 Eigenvalues --- 0.15979 0.15994 0.16001 0.16005 0.16055 Eigenvalues --- 0.16142 0.16238 0.16396 0.17977 0.21983 Eigenvalues --- 0.22070 0.22716 0.23688 0.26167 0.30492 Eigenvalues --- 0.31932 0.32189 0.32277 0.32324 0.32722 Eigenvalues --- 0.33045 0.33245 0.33261 0.33459 0.34451 Eigenvalues --- 0.38189 0.38840 0.45118 0.50714 0.52236 Eigenvalues --- 0.56384 0.56839 0.57696 0.73589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 RFO step: Lambda=-2.10882069D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.12355 -0.63930 -0.43865 0.20149 Iteration 1 RMS(Cart)= 0.03561933 RMS(Int)= 0.00117968 Iteration 2 RMS(Cart)= 0.00119342 RMS(Int)= 0.00006992 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00006991 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67511 -0.00054 0.00504 -0.00424 0.00080 2.67592 R2 2.82575 -0.00023 -0.00449 0.00050 -0.00399 2.82177 R3 2.80649 0.00141 -0.00649 0.00830 0.00184 2.80833 R4 5.10548 0.00037 -0.02918 0.01267 -0.01671 5.08877 R5 2.70459 0.00031 -0.00334 0.00182 -0.00153 2.70307 R6 2.70354 0.00003 -0.00361 0.00133 -0.00229 2.70125 R7 2.60964 0.00005 -0.00096 0.00018 -0.00078 2.60886 R8 2.04756 0.00001 0.00031 0.00015 0.00046 2.04802 R9 2.65343 0.00027 -0.00294 0.00206 -0.00087 2.65256 R10 2.04997 0.00004 0.00004 0.00001 0.00005 2.05002 R11 2.65363 0.00012 -0.00164 0.00069 -0.00093 2.65269 R12 2.05285 0.00002 -0.00002 -0.00000 -0.00002 2.05283 R13 2.60992 0.00024 -0.00129 0.00112 -0.00017 2.60975 R14 2.05002 0.00003 0.00003 0.00001 0.00004 2.05006 R15 2.04770 0.00008 -0.00026 0.00033 0.00007 2.04777 R16 2.06271 0.00002 0.00021 0.00027 0.00048 2.06319 R17 2.08137 0.00028 0.00349 -0.00006 0.00343 2.08480 R18 2.06381 -0.00004 -0.00269 0.00037 -0.00232 2.06150 R19 2.05868 -0.00008 -0.00008 -0.00053 -0.00062 2.05806 R20 2.05130 0.00007 0.00045 0.00029 0.00075 2.05205 R21 3.74627 0.00023 0.00452 0.00120 0.00596 3.75223 A1 2.14008 0.00043 0.00710 0.00240 0.00951 2.14958 A2 2.13045 -0.00045 -0.00604 -0.00006 -0.00602 2.12443 A3 2.02186 -0.00098 -0.02667 -0.00532 -0.03205 1.98980 A4 2.01245 0.00002 -0.00114 -0.00238 -0.00357 2.00888 A5 1.81244 0.00065 0.01559 0.00730 0.02314 1.83558 A6 2.11673 0.00040 -0.00668 0.00447 -0.00217 2.11456 A7 2.10213 -0.00034 0.00591 -0.00416 0.00178 2.10391 A8 2.06431 -0.00006 0.00068 -0.00033 0.00030 2.06461 A9 2.10454 0.00002 0.00050 -0.00039 0.00013 2.10466 A10 2.09805 0.00009 -0.00386 0.00176 -0.00202 2.09603 A11 2.07909 -0.00011 0.00279 -0.00124 0.00164 2.08073 A12 2.09048 0.00004 -0.00056 0.00067 0.00009 2.09057 A13 2.09750 -0.00007 0.00019 -0.00088 -0.00068 2.09682 A14 2.09519 0.00003 0.00036 0.00022 0.00058 2.09577 A15 2.11162 -0.00008 -0.00044 -0.00028 -0.00073 2.11090 A16 2.08563 0.00006 0.00073 0.00018 0.00091 2.08653 A17 2.08591 0.00003 -0.00031 0.00011 -0.00020 2.08570 A18 2.08998 0.00004 0.00090 -0.00036 0.00053 2.09051 A19 2.09521 0.00004 -0.00125 0.00093 -0.00032 2.09490 A20 2.09798 -0.00007 0.00035 -0.00057 -0.00022 2.09776 A21 2.10497 0.00004 -0.00104 0.00062 -0.00039 2.10457 A22 2.09469 0.00008 0.00044 0.00065 0.00117 2.09586 A23 2.08294 -0.00012 0.00059 -0.00134 -0.00067 2.08228 A24 1.94052 -0.00016 0.00017 -0.00280 -0.00274 1.93778 A25 1.89574 -0.00007 -0.01148 0.00253 -0.00897 1.88676 A26 1.96959 0.00043 0.01334 0.00118 0.01448 1.98407 A27 1.87574 -0.00001 -0.00682 -0.00026 -0.00720 1.86854 A28 1.90148 -0.00009 0.00823 -0.00346 0.00466 1.90614 A29 1.87740 -0.00012 -0.00455 0.00299 -0.00150 1.87590 A30 1.96484 0.00015 0.00989 -0.00322 0.00664 1.97148 A31 2.03078 0.00000 0.00145 -0.00011 0.00136 2.03214 A32 1.93722 -0.00004 0.00075 -0.00025 0.00046 1.93768 A33 1.85663 0.00079 -0.00105 0.00198 0.00093 1.85756 A34 1.88705 -0.00049 0.00106 -0.00065 0.00052 1.88757 D1 -3.01768 -0.00024 -0.01212 -0.00604 -0.01815 -3.03582 D2 0.12921 -0.00012 -0.00708 -0.00083 -0.00793 0.12129 D3 0.14708 -0.00025 -0.01056 -0.00338 -0.01398 0.13310 D4 -2.98922 -0.00014 -0.00553 0.00183 -0.00376 -2.99298 D5 -0.77092 0.00013 -0.01067 0.00223 -0.00837 -0.77929 D6 2.37597 0.00024 -0.00563 0.00744 0.00185 2.37782 D7 2.83382 -0.00016 -0.05045 -0.02409 -0.07449 2.75932 D8 -1.38891 -0.00030 -0.06590 -0.02449 -0.09030 -1.47920 D9 0.69119 -0.00023 -0.07096 -0.01832 -0.08928 0.60191 D10 -0.32949 -0.00015 -0.05202 -0.02656 -0.07845 -0.40794 D11 1.73097 -0.00029 -0.06748 -0.02696 -0.09425 1.63672 D12 -2.47212 -0.00022 -0.07253 -0.02079 -0.09323 -2.56535 D13 0.50049 0.00020 -0.03409 -0.02645 -0.06073 0.43976 D14 2.56095 0.00006 -0.04955 -0.02685 -0.07654 2.48441 D15 -1.64214 0.00012 -0.05460 -0.02069 -0.07552 -1.71766 D16 2.62486 0.00025 0.03381 0.00676 0.04066 2.66552 D17 0.36084 0.00016 0.02161 0.01042 0.03204 0.39288 D18 -0.49515 0.00023 0.03522 0.00918 0.04434 -0.45081 D19 -2.75917 0.00013 0.02302 0.01283 0.03572 -2.72345 D20 -3.12916 0.00015 0.01678 0.00252 0.01929 -3.10988 D21 0.07202 0.00007 0.02398 0.00006 0.02405 0.09607 D22 0.00725 0.00004 0.01189 -0.00259 0.00929 0.01654 D23 -3.07476 -0.00005 0.01909 -0.00505 0.01406 -3.06070 D24 3.10711 -0.00013 -0.00994 -0.00565 -0.01562 3.09149 D25 0.00265 -0.00020 -0.01569 -0.00361 -0.01930 -0.01665 D26 -0.02935 -0.00002 -0.00507 -0.00061 -0.00567 -0.03502 D27 -3.13381 -0.00009 -0.01081 0.00143 -0.00936 3.14002 D28 0.01432 -0.00002 -0.00881 0.00367 -0.00513 0.00919 D29 -3.12109 -0.00006 -0.00559 0.00102 -0.00456 -3.12565 D30 3.09696 0.00007 -0.01620 0.00620 -0.00998 3.08699 D31 -0.03845 0.00003 -0.01297 0.00355 -0.00940 -0.04785 D32 -0.01480 -0.00002 -0.00120 -0.00161 -0.00280 -0.01760 D33 3.13490 -0.00002 0.00331 -0.00320 0.00012 3.13502 D34 3.12062 0.00002 -0.00442 0.00104 -0.00338 3.11724 D35 -0.01287 0.00001 0.00008 -0.00055 -0.00046 -0.01333 D36 -0.00722 0.00004 0.00797 -0.00158 0.00640 -0.00082 D37 3.13949 0.00006 0.00766 -0.00020 0.00746 -3.13623 D38 3.12626 0.00004 0.00347 0.00001 0.00349 3.12975 D39 -0.01021 0.00007 0.00315 0.00139 0.00455 -0.00566 D40 0.02936 -0.00002 -0.00464 0.00265 -0.00200 0.02736 D41 3.13407 0.00006 0.00102 0.00066 0.00169 3.13576 D42 -3.11736 -0.00004 -0.00433 0.00127 -0.00307 -3.12043 D43 -0.01265 0.00003 0.00133 -0.00071 0.00063 -0.01202 Item Value Threshold Converged? Maximum Force 0.001406 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.185491 0.001800 NO RMS Displacement 0.035614 0.001200 NO Predicted change in Energy=-1.097306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302893 -0.017312 0.062489 2 6 0 0.176674 0.001005 1.472767 3 6 0 0.942902 0.906072 2.272641 4 6 0 0.838253 0.888464 3.649105 5 6 0 -0.018950 -0.032534 4.271408 6 6 0 -0.791148 -0.926411 3.512991 7 6 0 -0.711012 -0.903112 2.134496 8 1 0 -1.306400 -1.600222 1.556728 9 1 0 -1.452519 -1.628691 4.009257 10 1 0 -0.093760 -0.047228 5.355040 11 1 0 1.411622 1.588086 4.247950 12 1 0 1.568001 1.654149 1.799162 13 6 0 -0.565421 -0.847266 -0.824582 14 1 0 -0.581142 -0.449156 -1.841080 15 1 0 -0.130511 -1.859628 -0.880178 16 1 0 -1.589645 -0.950001 -0.463380 17 6 0 1.346447 0.774822 -0.638955 18 1 0 1.641393 0.338908 -1.592412 19 1 0 2.216655 1.054444 -0.052675 20 35 0 0.331890 2.427172 -1.066739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416034 0.000000 3 C 2.479319 1.430402 0.000000 4 C 3.737761 2.441663 1.380548 0.000000 5 C 4.221233 2.805670 2.408569 1.403672 0.000000 6 C 3.732204 2.441166 2.811296 2.442795 1.403746 7 C 2.471004 1.429440 2.455130 2.811407 2.408993 8 H 2.707060 2.184143 3.442876 3.895014 3.388902 9 H 4.610313 3.426946 3.896010 3.422487 2.161379 10 H 5.307478 3.891980 3.388898 2.157402 1.086311 11 H 4.617864 3.427180 2.141654 1.084821 2.161827 12 H 2.722189 2.185226 1.083768 2.130984 3.387523 13 C 1.493214 2.558922 3.865491 4.999693 5.189560 14 H 2.142797 3.429068 4.591520 5.826323 6.152409 15 H 2.114376 3.015405 4.329155 5.385621 5.467134 16 H 2.174430 2.788003 4.164686 5.117340 5.072183 17 C 1.486104 2.535061 2.942358 4.319564 5.160213 18 H 2.158048 3.413928 3.968401 5.331092 6.105661 19 H 2.196453 2.756489 2.655477 3.953570 4.987699 20 Br 2.692861 3.515604 3.720019 4.986301 5.888043 6 7 8 9 10 6 C 0.000000 7 C 1.381018 0.000000 8 H 2.132245 1.083635 0.000000 9 H 1.084845 2.142667 2.457043 0.000000 10 H 2.156956 3.389018 4.278956 2.481609 0.000000 11 H 3.422726 3.895937 4.979520 4.313691 2.483158 12 H 3.893852 3.441792 4.348779 4.978463 4.277897 13 C 4.344163 2.963184 2.605115 4.976300 6.249020 14 H 5.379400 4.003517 3.660061 6.031338 7.223796 15 H 4.539523 3.215613 2.718183 5.070268 6.493388 16 H 4.055820 2.742837 2.140992 4.525914 6.075087 17 C 4.970127 3.839354 4.183235 5.934388 6.219159 18 H 5.795121 4.578894 4.729354 6.694955 7.171259 19 H 5.068001 4.145718 4.695672 6.096010 5.982899 20 Br 5.786333 4.735646 5.078038 6.737942 6.895149 11 12 13 14 15 11 H 0.000000 12 H 2.454665 0.000000 13 C 5.964077 4.206257 0.000000 14 H 6.722926 4.721659 1.091791 0.000000 15 H 6.368877 4.733966 1.103229 1.765172 0.000000 16 H 6.135643 4.676689 1.090897 1.779321 1.769241 17 C 4.954542 2.601291 2.514134 2.580470 3.029838 18 H 5.976878 3.638409 2.620420 2.371190 2.912126 19 H 4.407746 2.051755 3.457208 3.645116 3.832200 20 Br 5.487786 3.215419 3.403785 3.115525 4.315701 16 17 18 19 20 16 H 0.000000 17 C 3.409762 0.000000 18 H 3.657268 1.089080 0.000000 19 H 4.321388 1.085898 1.792682 0.000000 20 Br 3.932129 1.985594 2.520313 2.542646 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205127 -0.944336 0.456142 2 6 0 -1.053188 -0.344510 0.207136 3 6 0 -1.281877 1.039307 0.487856 4 6 0 -2.523975 1.603262 0.275587 5 6 0 -3.575878 0.810547 -0.209592 6 6 0 -3.379653 -0.547915 -0.503833 7 6 0 -2.135708 -1.117617 -0.316079 8 1 0 -1.994159 -2.168265 -0.540509 9 1 0 -4.201871 -1.145581 -0.882835 10 1 0 -4.553330 1.256767 -0.369428 11 1 0 -2.685383 2.656939 0.476958 12 1 0 -0.463162 1.670198 0.813792 13 6 0 0.534455 -2.345997 0.060445 14 1 0 1.614217 -2.487651 -0.017381 15 1 0 0.176152 -3.020203 0.856799 16 1 0 0.063022 -2.660330 -0.871758 17 6 0 1.288842 -0.219458 1.169317 18 1 0 1.971806 -0.885962 1.694128 19 1 0 0.981324 0.603980 1.806937 20 35 0 2.303500 0.530869 -0.363674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9497708 0.5058529 0.4345352 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 721.2356813904 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.88D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999984 -0.005440 -0.001410 -0.000460 Ang= -0.65 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.41575995 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000877863 -0.001570602 0.000717951 2 6 -0.000176747 0.000844759 -0.001382451 3 6 0.000147265 0.000629022 0.000196419 4 6 0.000546591 0.000593427 -0.000086910 5 6 -0.000410053 -0.000357140 0.000465395 6 6 -0.000187537 -0.000308822 0.000589481 7 6 -0.000226638 -0.000488784 -0.000532841 8 1 0.000001145 -0.000060063 0.000102536 9 1 -0.000008556 -0.000066088 -0.000053979 10 1 0.000047099 0.000015115 0.000026040 11 1 -0.000029912 0.000061874 0.000031596 12 1 0.000253431 -0.000276766 0.000460683 13 6 0.000505678 -0.001453227 0.000806038 14 1 -0.000219223 0.000331576 -0.000089437 15 1 0.000067129 0.000348749 -0.000282058 16 1 -0.000154291 0.000333260 0.000001933 17 6 0.000416082 0.001211801 -0.001004222 18 1 -0.000136253 -0.000190488 0.000114764 19 1 -0.000200617 0.000020983 -0.000108582 20 35 0.000643271 0.000381415 0.000027644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570602 RMS 0.000521626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001280697 RMS 0.000341963 Search for a local minimum. Step number 16 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 12 13 14 15 16 DE= -1.23D-04 DEPred=-1.10D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 4.4946D+00 8.0569D-01 Trust test= 1.12D+00 RLast= 2.69D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00572 0.01774 0.01970 0.02281 Eigenvalues --- 0.02640 0.02846 0.02855 0.02855 0.02855 Eigenvalues --- 0.02857 0.02874 0.02974 0.05047 0.05764 Eigenvalues --- 0.06408 0.06978 0.13076 0.13727 0.15536 Eigenvalues --- 0.15978 0.15996 0.16002 0.16004 0.16062 Eigenvalues --- 0.16159 0.16238 0.16477 0.18456 0.21985 Eigenvalues --- 0.22074 0.22763 0.23714 0.26165 0.30556 Eigenvalues --- 0.31959 0.32223 0.32323 0.32358 0.32742 Eigenvalues --- 0.33090 0.33245 0.33261 0.33472 0.34628 Eigenvalues --- 0.37993 0.39395 0.46172 0.50706 0.52627 Eigenvalues --- 0.56393 0.56969 0.57884 0.79402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 RFO step: Lambda=-7.04892539D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35871 -2.00000 1.16189 0.60919 -0.14384 RFO-DIIS coefs: 0.01405 Iteration 1 RMS(Cart)= 0.01913415 RMS(Int)= 0.00041220 Iteration 2 RMS(Cart)= 0.00041490 RMS(Int)= 0.00004962 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00004962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67592 -0.00017 -0.00465 0.00508 0.00043 2.67634 R2 2.82177 -0.00013 0.00030 -0.00202 -0.00172 2.82005 R3 2.80833 0.00100 0.00103 0.00211 0.00312 2.81145 R4 5.08877 0.00081 0.01073 0.00228 0.01315 5.10191 R5 2.70307 0.00108 0.00067 0.00071 0.00138 2.70445 R6 2.70125 0.00074 0.00094 0.00030 0.00124 2.70250 R7 2.60886 0.00033 0.00006 -0.00030 -0.00024 2.60862 R8 2.04802 -0.00025 0.00017 -0.00041 -0.00025 2.04778 R9 2.65256 0.00082 0.00097 0.00020 0.00117 2.65373 R10 2.05002 0.00004 -0.00008 0.00005 -0.00003 2.04998 R11 2.65269 0.00025 0.00049 -0.00055 -0.00006 2.65264 R12 2.05283 0.00002 -0.00003 -0.00003 -0.00007 2.05277 R13 2.60975 0.00064 0.00030 0.00047 0.00077 2.61052 R14 2.05006 0.00002 -0.00011 0.00002 -0.00009 2.04997 R15 2.04777 -0.00002 0.00014 -0.00056 -0.00042 2.04735 R16 2.06319 0.00021 0.00000 0.00102 0.00102 2.06420 R17 2.08480 -0.00028 -0.00076 0.00090 0.00014 2.08494 R18 2.06150 0.00011 0.00067 -0.00156 -0.00089 2.06061 R19 2.05806 -0.00006 -0.00022 -0.00002 -0.00024 2.05782 R20 2.05205 -0.00021 0.00017 -0.00017 0.00000 2.05205 R21 3.75223 -0.00057 -0.00204 0.00012 -0.00209 3.75014 A1 2.14958 -0.00070 -0.00153 0.00622 0.00470 2.15429 A2 2.12443 0.00076 -0.00009 -0.00179 -0.00197 2.12246 A3 1.98980 0.00004 0.00391 -0.01778 -0.01382 1.97599 A4 2.00888 -0.00005 0.00168 -0.00443 -0.00267 2.00621 A5 1.83558 0.00060 -0.00209 0.01440 0.01211 1.84768 A6 2.11456 0.00128 0.00091 0.00042 0.00132 2.11588 A7 2.10391 -0.00098 -0.00147 0.00120 -0.00028 2.10363 A8 2.06461 -0.00030 0.00055 -0.00172 -0.00116 2.06345 A9 2.10466 0.00003 -0.00055 0.00092 0.00039 2.10505 A10 2.09603 0.00038 0.00062 -0.00068 -0.00006 2.09597 A11 2.08073 -0.00040 -0.00001 -0.00030 -0.00031 2.08042 A12 2.09057 0.00008 0.00010 0.00026 0.00037 2.09094 A13 2.09682 -0.00003 -0.00011 -0.00008 -0.00019 2.09663 A14 2.09577 -0.00006 0.00001 -0.00018 -0.00017 2.09560 A15 2.11090 0.00002 0.00037 -0.00060 -0.00022 2.11068 A16 2.08653 -0.00005 -0.00031 0.00026 -0.00005 2.08648 A17 2.08570 0.00004 -0.00006 0.00034 0.00028 2.08598 A18 2.09051 -0.00003 -0.00034 0.00017 -0.00017 2.09033 A19 2.09490 0.00009 0.00040 -0.00010 0.00030 2.09520 A20 2.09776 -0.00006 -0.00005 -0.00007 -0.00013 2.09764 A21 2.10457 0.00020 -0.00017 0.00093 0.00077 2.10535 A22 2.09586 0.00001 0.00009 0.00046 0.00056 2.09642 A23 2.08228 -0.00021 0.00003 -0.00137 -0.00134 2.08093 A24 1.93778 -0.00018 -0.00040 -0.00387 -0.00420 1.93357 A25 1.88676 0.00019 0.00203 -0.00262 -0.00059 1.88617 A26 1.98407 -0.00021 -0.00224 0.00728 0.00505 1.98912 A27 1.86854 0.00002 0.00120 -0.00443 -0.00319 1.86535 A28 1.90614 -0.00002 -0.00166 0.00090 -0.00069 1.90545 A29 1.87590 0.00024 0.00122 0.00220 0.00336 1.87926 A30 1.97148 -0.00023 -0.00202 0.00126 -0.00071 1.97077 A31 2.03214 -0.00009 -0.00159 -0.00124 -0.00284 2.02929 A32 1.93768 0.00015 -0.00067 0.00027 -0.00036 1.93732 A33 1.85756 0.00052 0.00015 0.00007 0.00028 1.85784 A34 1.88757 -0.00059 -0.00098 -0.00074 -0.00184 1.88572 D1 -3.03582 -0.00009 0.00722 -0.00748 -0.00024 -3.03606 D2 0.12129 0.00003 0.00641 0.00058 0.00702 0.12830 D3 0.13310 -0.00019 0.00342 -0.00710 -0.00361 0.12948 D4 -2.99298 -0.00008 0.00262 0.00096 0.00364 -2.98933 D5 -0.77929 0.00017 0.00665 0.00142 0.00798 -0.77131 D6 2.37782 0.00029 0.00584 0.00948 0.01524 2.39306 D7 2.75932 -0.00022 0.00165 -0.05416 -0.05254 2.70678 D8 -1.47920 -0.00019 0.00422 -0.06328 -0.05911 -1.53831 D9 0.60191 0.00011 0.00567 -0.05781 -0.05214 0.54977 D10 -0.40794 -0.00011 0.00518 -0.05448 -0.04937 -0.45731 D11 1.63672 -0.00007 0.00776 -0.06361 -0.05594 1.58078 D12 -2.56535 0.00023 0.00920 -0.05813 -0.04897 -2.61432 D13 0.43976 -0.00030 -0.00053 -0.04927 -0.04971 0.39004 D14 2.48441 -0.00026 0.00204 -0.05839 -0.05628 2.42813 D15 -1.71766 0.00004 0.00348 -0.05292 -0.04931 -1.76697 D16 2.66552 0.00017 -0.00638 0.02432 0.01789 2.68341 D17 0.39288 0.00027 -0.00197 0.02385 0.02188 0.41476 D18 -0.45081 0.00008 -0.00990 0.02451 0.01467 -0.43614 D19 -2.72345 0.00018 -0.00549 0.02404 0.01867 -2.70478 D20 -3.10988 0.00003 -0.00285 0.00975 0.00693 -3.10295 D21 0.09607 -0.00010 -0.00436 0.01089 0.00655 0.10262 D22 0.01654 -0.00009 -0.00206 0.00190 -0.00016 0.01638 D23 -3.06070 -0.00022 -0.00357 0.00303 -0.00054 -3.06124 D24 3.09149 -0.00005 0.00143 -0.00908 -0.00763 3.08386 D25 -0.01665 -0.00001 0.00257 -0.00982 -0.00722 -0.02388 D26 -0.03502 0.00005 0.00066 -0.00127 -0.00061 -0.03563 D27 3.14002 0.00008 0.00181 -0.00200 -0.00020 3.13982 D28 0.00919 0.00005 0.00163 -0.00074 0.00089 0.01008 D29 -3.12565 0.00001 0.00104 -0.00080 0.00024 -3.12541 D30 3.08699 0.00021 0.00315 -0.00188 0.00128 3.08827 D31 -0.04785 0.00016 0.00256 -0.00194 0.00063 -0.04722 D32 -0.01760 0.00002 0.00020 -0.00112 -0.00091 -0.01852 D33 3.13502 -0.00004 -0.00083 -0.00072 -0.00155 3.13346 D34 3.11724 0.00006 0.00079 -0.00106 -0.00026 3.11698 D35 -0.01333 0.00000 -0.00024 -0.00066 -0.00090 -0.01423 D36 -0.00082 -0.00006 -0.00160 0.00176 0.00016 -0.00067 D37 -3.13623 -0.00005 -0.00155 0.00207 0.00053 -3.13570 D38 3.12975 -0.00000 -0.00056 0.00136 0.00079 3.13054 D39 -0.00566 0.00001 -0.00051 0.00168 0.00117 -0.00449 D40 0.02736 0.00003 0.00112 -0.00050 0.00062 0.02798 D41 3.13576 -0.00000 -0.00002 0.00027 0.00025 3.13602 D42 -3.12043 0.00002 0.00107 -0.00082 0.00025 -3.12018 D43 -0.01202 -0.00001 -0.00007 -0.00005 -0.00012 -0.01214 Item Value Threshold Converged? Maximum Force 0.001281 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.088646 0.001800 NO RMS Displacement 0.019133 0.001200 NO Predicted change in Energy=-3.104818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300133 -0.022549 0.062463 2 6 0 0.170820 0.003465 1.472568 3 6 0 0.938021 0.909718 2.271471 4 6 0 0.835462 0.893102 3.647976 5 6 0 -0.019825 -0.028745 4.273049 6 6 0 -0.792847 -0.923592 3.516674 7 6 0 -0.715429 -0.900674 2.137608 8 1 0 -1.311971 -1.598721 1.562586 9 1 0 -1.452920 -1.626046 4.014322 10 1 0 -0.091597 -0.043285 5.356855 11 1 0 1.409327 1.593646 4.245235 12 1 0 1.562367 1.657520 1.796860 13 6 0 -0.564953 -0.851310 -0.827343 14 1 0 -0.613253 -0.421813 -1.830530 15 1 0 -0.099259 -1.846529 -0.927088 16 1 0 -1.577932 -0.996073 -0.450579 17 6 0 1.347269 0.767733 -0.639236 18 1 0 1.632552 0.336896 -1.597784 19 1 0 2.223680 1.030539 -0.054419 20 35 0 0.356576 2.438279 -1.046658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416260 0.000000 3 C 2.481076 1.431132 0.000000 4 C 3.739103 2.442459 1.380421 0.000000 5 C 4.222730 2.807148 2.409253 1.404291 0.000000 6 C 3.733370 2.442634 2.812020 2.443155 1.403715 7 C 2.471577 1.430099 2.455470 2.811424 2.409198 8 H 2.708055 2.184896 3.443435 3.894804 3.388374 9 H 4.611027 3.428170 3.896693 3.423011 2.161497 10 H 5.308904 3.893422 3.389384 2.157898 1.086277 11 H 4.619305 3.427865 2.141409 1.084805 2.162268 12 H 2.724702 2.185742 1.083638 2.130576 3.387969 13 C 1.492305 2.561560 3.868177 5.003260 5.194976 14 H 2.139418 3.421415 4.583212 5.817371 6.144944 15 H 2.113203 3.042001 4.347830 5.413916 5.509272 16 H 2.176714 2.784905 4.167926 5.117773 5.067157 17 C 1.487758 2.535321 2.942764 4.319474 5.160801 18 H 2.158927 3.416855 3.972610 5.335046 6.109887 19 H 2.196063 2.756955 2.660315 3.956484 4.988224 20 Br 2.699817 3.508464 3.699264 4.965531 5.875983 6 7 8 9 10 6 C 0.000000 7 C 1.381428 0.000000 8 H 2.131607 1.083412 0.000000 9 H 1.084800 2.142921 2.455935 0.000000 10 H 2.157071 3.389371 4.278454 2.482081 0.000000 11 H 3.422989 3.895935 4.979285 4.314185 2.483549 12 H 3.894474 3.442212 4.349691 4.979045 4.278071 13 C 4.350591 2.969177 2.613125 4.983013 6.254700 14 H 5.373698 3.998233 3.658764 6.026401 7.216225 15 H 4.591285 3.265987 2.780388 5.128210 6.537560 16 H 4.044837 2.729784 2.118196 4.510857 6.069866 17 C 4.971143 3.840464 4.185652 5.935219 6.219421 18 H 5.799058 4.582330 4.733368 6.698433 7.175251 19 H 5.066633 4.144023 4.693457 6.093396 5.982933 20 Br 5.783369 4.736808 5.088180 6.738436 6.882151 11 12 13 14 15 11 H 0.000000 12 H 2.453984 0.000000 13 C 5.967130 4.207869 0.000000 14 H 6.713257 4.713269 1.092330 0.000000 15 H 6.392461 4.739120 1.103304 1.763580 0.000000 16 H 6.138487 4.685511 1.090428 1.778945 1.771105 17 C 4.954194 2.602413 2.512623 2.584152 3.001611 18 H 5.980812 3.643156 2.614277 2.381901 2.866417 19 H 4.412174 2.063413 3.451846 3.648573 3.799358 20 Br 5.461302 3.185767 3.423260 3.120120 4.310645 16 17 18 19 20 16 H 0.000000 17 C 3.421023 0.000000 18 H 3.660614 1.088954 0.000000 19 H 4.326240 1.085898 1.792358 0.000000 20 Br 3.986527 1.984487 2.519457 2.540147 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203448 -0.960939 0.447861 2 6 0 -1.049674 -0.349465 0.199712 3 6 0 -1.268974 1.035636 0.485264 4 6 0 -2.508547 1.607748 0.281036 5 6 0 -3.568914 0.822647 -0.199872 6 6 0 -3.382846 -0.536193 -0.498786 7 6 0 -2.140880 -1.113988 -0.319862 8 1 0 -2.008349 -2.164704 -0.548366 9 1 0 -4.210679 -1.127946 -0.874701 10 1 0 -4.544591 1.275359 -0.351866 11 1 0 -2.662123 2.661910 0.485872 12 1 0 -0.445067 1.660722 0.808863 13 6 0 0.527633 -2.362253 0.050123 14 1 0 1.605137 -2.490074 -0.075703 15 1 0 0.219511 -3.031148 0.871659 16 1 0 0.019381 -2.694489 -0.855599 17 6 0 1.293384 -0.243324 1.162346 18 1 0 1.981011 -0.916332 1.672297 19 1 0 0.986921 0.568190 1.815569 20 35 0 2.298030 0.538837 -0.359856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9365659 0.5079492 0.4349134 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 721.2200256621 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.88D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 -0.003306 -0.000613 0.000733 Ang= -0.39 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.41583386 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000718462 -0.000535039 0.001001658 2 6 -0.000128343 0.000077219 -0.001209244 3 6 0.000011385 0.000443159 -0.000005020 4 6 0.000335368 0.000349160 -0.000060226 5 6 -0.000271834 -0.000270417 0.000182069 6 6 -0.000041196 -0.000066934 0.000360862 7 6 -0.000134182 -0.000241432 -0.000400503 8 1 -0.000004664 -0.000131229 -0.000019902 9 1 -0.000009536 -0.000090262 -0.000042608 10 1 0.000012265 0.000043568 0.000046221 11 1 -0.000020089 0.000060353 0.000039590 12 1 0.000274014 -0.000203403 0.000311312 13 6 0.000378393 -0.001346081 0.000754812 14 1 -0.000144764 0.000291818 -0.000088022 15 1 0.000040025 0.000291125 -0.000251101 16 1 -0.000112659 0.000285021 0.000095176 17 6 0.000300474 0.000895981 -0.000610465 18 1 -0.000108700 -0.000210523 0.000073981 19 1 -0.000098583 -0.000035536 -0.000036623 20 35 0.000441089 0.000393452 -0.000141968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346081 RMS 0.000390074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000912784 RMS 0.000265219 Search for a local minimum. Step number 17 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 13 14 15 16 17 DE= -7.39D-05 DEPred=-3.10D-05 R= 2.38D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 4.4946D+00 4.9846D-01 Trust test= 2.38D+00 RLast= 1.66D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00072 0.00570 0.01838 0.01885 0.02315 Eigenvalues --- 0.02628 0.02762 0.02854 0.02855 0.02855 Eigenvalues --- 0.02858 0.02875 0.02895 0.04948 0.05084 Eigenvalues --- 0.05796 0.06973 0.12850 0.14151 0.15495 Eigenvalues --- 0.15938 0.15978 0.16001 0.16003 0.16045 Eigenvalues --- 0.16102 0.16229 0.16270 0.17663 0.21976 Eigenvalues --- 0.22117 0.23406 0.23594 0.26181 0.30549 Eigenvalues --- 0.31936 0.32166 0.32229 0.32346 0.32713 Eigenvalues --- 0.33051 0.33245 0.33262 0.33418 0.34315 Eigenvalues --- 0.37793 0.42110 0.44769 0.50784 0.52471 Eigenvalues --- 0.56422 0.56678 0.57535 0.70833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 RFO step: Lambda=-1.42140758D-04. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.95791 -2.00000 -0.24956 0.29165 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04363351 RMS(Int)= 0.00213649 Iteration 2 RMS(Cart)= 0.00216581 RMS(Int)= 0.00008278 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00008271 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67634 -0.00080 0.00016 -0.00438 -0.00422 2.67212 R2 2.82005 -0.00013 -0.00302 -0.00072 -0.00374 2.81631 R3 2.81145 0.00062 0.00585 0.00126 0.00715 2.81860 R4 5.10191 0.00072 0.02962 0.00820 0.03764 5.13955 R5 2.70445 0.00062 0.00296 0.00014 0.00309 2.70754 R6 2.70250 0.00031 0.00280 -0.00009 0.00271 2.70521 R7 2.60862 0.00018 -0.00047 -0.00018 -0.00064 2.60797 R8 2.04778 -0.00012 -0.00053 0.00015 -0.00038 2.04740 R9 2.65373 0.00050 0.00245 0.00022 0.00267 2.65640 R10 2.04998 0.00005 -0.00006 -0.00005 -0.00012 2.04987 R11 2.65264 0.00011 -0.00000 -0.00006 -0.00007 2.65257 R12 2.05277 0.00004 -0.00011 0.00001 -0.00011 2.05266 R13 2.61052 0.00034 0.00150 -0.00016 0.00133 2.61185 R14 2.04997 0.00004 -0.00017 0.00001 -0.00017 2.04981 R15 2.04735 0.00010 -0.00083 0.00046 -0.00037 2.04698 R16 2.06420 0.00020 0.00198 0.00060 0.00258 2.06678 R17 2.08494 -0.00022 -0.00011 -0.00034 -0.00045 2.08449 R18 2.06061 0.00010 -0.00148 -0.00049 -0.00197 2.05864 R19 2.05782 -0.00001 -0.00040 -0.00000 -0.00040 2.05742 R20 2.05205 -0.00011 -0.00007 0.00001 -0.00006 2.05199 R21 3.75014 -0.00035 -0.00515 0.00064 -0.00430 3.74584 A1 2.15429 -0.00091 0.00821 -0.00142 0.00674 2.16103 A2 2.12246 0.00072 -0.00309 0.00044 -0.00278 2.11968 A3 1.97599 0.00030 -0.02357 0.00045 -0.02305 1.95293 A4 2.00621 0.00019 -0.00497 0.00089 -0.00390 2.00231 A5 1.84768 0.00050 0.02137 0.00494 0.02627 1.87395 A6 2.11588 0.00081 0.00300 -0.00054 0.00243 2.11831 A7 2.10363 -0.00078 -0.00091 -0.00060 -0.00154 2.10210 A8 2.06345 -0.00003 -0.00230 0.00118 -0.00113 2.06232 A9 2.10505 -0.00007 0.00073 -0.00073 0.00000 2.10505 A10 2.09597 0.00033 0.00008 0.00052 0.00059 2.09656 A11 2.08042 -0.00025 -0.00077 0.00029 -0.00048 2.07994 A12 2.09094 0.00002 0.00069 -0.00013 0.00056 2.09151 A13 2.09663 0.00001 -0.00027 0.00020 -0.00007 2.09656 A14 2.09560 -0.00003 -0.00041 -0.00008 -0.00049 2.09511 A15 2.11068 0.00005 -0.00028 0.00046 0.00017 2.11085 A16 2.08648 -0.00007 -0.00024 -0.00046 -0.00070 2.08578 A17 2.08598 0.00002 0.00054 0.00000 0.00054 2.08652 A18 2.09033 -0.00001 -0.00045 0.00004 -0.00041 2.08993 A19 2.09520 0.00008 0.00063 0.00028 0.00091 2.09610 A20 2.09764 -0.00007 -0.00019 -0.00031 -0.00050 2.09713 A21 2.10535 0.00004 0.00156 -0.00079 0.00078 2.10612 A22 2.09642 0.00001 0.00097 0.00006 0.00103 2.09744 A23 2.08093 -0.00006 -0.00258 0.00073 -0.00185 2.07909 A24 1.93357 -0.00018 -0.00814 -0.00260 -0.01073 1.92284 A25 1.88617 0.00020 -0.00007 0.00052 0.00037 1.88654 A26 1.98912 -0.00028 0.00832 0.00103 0.00932 1.99845 A27 1.86535 0.00000 -0.00557 -0.00139 -0.00701 1.85834 A28 1.90545 0.00006 -0.00192 0.00036 -0.00151 1.90395 A29 1.87926 0.00022 0.00699 0.00206 0.00895 1.88822 A30 1.97077 -0.00029 -0.00253 -0.00206 -0.00454 1.96623 A31 2.02929 -0.00008 -0.00605 -0.00133 -0.00747 2.02183 A32 1.93732 0.00014 -0.00108 -0.00048 -0.00162 1.93570 A33 1.85784 0.00029 0.00037 0.00043 0.00104 1.85889 A34 1.88572 -0.00030 -0.00352 0.00080 -0.00284 1.88288 D1 -3.03606 -0.00006 0.00680 0.00031 0.00720 -3.02887 D2 0.12830 -0.00002 0.01948 -0.00212 0.01746 0.14576 D3 0.12948 -0.00007 -0.00088 0.00501 0.00412 0.13360 D4 -2.98933 -0.00003 0.01180 0.00258 0.01438 -2.97495 D5 -0.77131 0.00010 0.02215 0.00734 0.02939 -0.74192 D6 2.39306 0.00015 0.03483 0.00491 0.03965 2.43271 D7 2.70678 -0.00013 -0.09606 -0.02238 -0.11837 2.58841 D8 -1.53831 -0.00011 -0.10736 -0.02520 -0.13247 -1.67079 D9 0.54977 0.00014 -0.09343 -0.02159 -0.11488 0.43489 D10 -0.45731 -0.00012 -0.08884 -0.02680 -0.11548 -0.57279 D11 1.58078 -0.00009 -0.10014 -0.02961 -0.12958 1.45120 D12 -2.61432 0.00016 -0.08621 -0.02600 -0.11199 -2.72631 D13 0.39004 -0.00027 -0.09225 -0.02741 -0.11996 0.27008 D14 2.42813 -0.00025 -0.10355 -0.03022 -0.13406 2.29407 D15 -1.76697 -0.00000 -0.08962 -0.02661 -0.11647 -1.88344 D16 2.68341 0.00001 0.03071 -0.00054 0.03031 2.71372 D17 0.41476 0.00017 0.04069 0.00350 0.04423 0.45900 D18 -0.43614 0.00001 0.02343 0.00382 0.02736 -0.40878 D19 -2.70478 0.00017 0.03341 0.00785 0.04128 -2.66350 D20 -3.10295 -0.00003 0.01108 -0.00321 0.00789 -3.09506 D21 0.10262 -0.00013 0.01042 -0.00456 0.00587 0.10849 D22 0.01638 -0.00009 -0.00130 -0.00086 -0.00215 0.01423 D23 -3.06124 -0.00019 -0.00196 -0.00221 -0.00417 -3.06541 D24 3.08386 0.00002 -0.01311 0.00329 -0.00980 3.07406 D25 -0.02388 0.00005 -0.01142 0.00313 -0.00827 -0.03214 D26 -0.03563 0.00005 -0.00085 0.00095 0.00010 -0.03553 D27 3.13982 0.00008 0.00084 0.00079 0.00163 3.14144 D28 0.01008 0.00004 0.00248 -0.00007 0.00241 0.01249 D29 -3.12541 0.00002 0.00121 0.00047 0.00169 -3.12372 D30 3.08827 0.00016 0.00316 0.00127 0.00444 3.09271 D31 -0.04722 0.00014 0.00190 0.00182 0.00373 -0.04350 D32 -0.01852 0.00003 -0.00161 0.00096 -0.00065 -0.01917 D33 3.13346 -0.00001 -0.00315 0.00119 -0.00196 3.13150 D34 3.11698 0.00005 -0.00035 0.00042 0.00007 3.11705 D35 -0.01423 0.00001 -0.00188 0.00064 -0.00124 -0.01547 D36 -0.00067 -0.00006 -0.00051 -0.00088 -0.00139 -0.00206 D37 -3.13570 -0.00006 0.00010 -0.00120 -0.00109 -3.13680 D38 3.13054 -0.00002 0.00102 -0.00111 -0.00009 3.13045 D39 -0.00449 -0.00002 0.00163 -0.00142 0.00021 -0.00428 D40 0.02798 0.00002 0.00175 -0.00011 0.00164 0.02962 D41 3.13602 -0.00001 0.00013 0.00003 0.00018 3.13620 D42 -3.12018 0.00002 0.00114 0.00020 0.00135 -3.11883 D43 -0.01214 -0.00001 -0.00047 0.00035 -0.00012 -0.01226 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.197178 0.001800 NO RMS Displacement 0.043619 0.001200 NO Predicted change in Energy=-8.006391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294424 -0.031871 0.064229 2 6 0 0.161629 0.006692 1.471478 3 6 0 0.926704 0.919304 2.268112 4 6 0 0.825215 0.906281 3.644394 5 6 0 -0.024444 -0.019670 4.274239 6 6 0 -0.793263 -0.921558 3.522025 7 6 0 -0.719024 -0.901103 2.142039 8 1 0 -1.312858 -1.604935 1.571654 9 1 0 -1.447772 -1.627331 4.022125 10 1 0 -0.093089 -0.031517 5.358224 11 1 0 1.395549 1.611826 4.239029 12 1 0 1.549289 1.667037 1.791546 13 6 0 -0.568506 -0.856655 -0.828047 14 1 0 -0.696291 -0.359580 -1.793838 15 1 0 -0.043273 -1.805086 -1.031430 16 1 0 -1.549098 -1.092547 -0.416282 17 6 0 1.351249 0.750871 -0.639428 18 1 0 1.614431 0.325409 -1.606420 19 1 0 2.241419 0.973055 -0.058619 20 35 0 0.423929 2.462938 -1.011000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414027 0.000000 3 C 2.482260 1.432769 0.000000 4 C 3.738911 2.443598 1.380080 0.000000 5 C 4.222087 2.809055 2.410581 1.405706 0.000000 6 C 3.732420 2.445038 2.814135 2.444471 1.403678 7 C 2.469805 1.431535 2.457274 2.812184 2.409491 8 H 2.707438 2.186662 3.445646 3.895358 3.387778 9 H 4.609304 3.430161 3.898723 3.424666 2.161943 10 H 5.308159 3.895271 3.390107 2.158694 1.086220 11 H 4.619867 3.429046 2.141008 1.084742 2.163192 12 H 2.728480 2.187416 1.083435 2.129807 3.389009 13 C 1.490326 2.562475 3.869869 5.005310 5.199026 14 H 2.131038 3.395949 4.557313 5.787206 6.114612 15 H 2.111587 3.096623 4.387498 5.474405 5.598053 16 H 2.180481 2.774626 4.169306 5.110946 5.047438 17 C 1.491541 2.534742 2.943195 4.318795 5.160464 18 H 2.158965 3.418430 3.979658 5.341472 6.114502 19 H 2.194484 2.756915 2.673022 3.965148 4.989319 20 Br 2.719735 3.502091 3.658984 4.925130 5.856461 6 7 8 9 10 6 C 0.000000 7 C 1.382133 0.000000 8 H 2.130945 1.083216 0.000000 9 H 1.084711 2.143177 2.454284 0.000000 10 H 2.157324 3.389959 4.278036 2.483334 0.000000 11 H 3.423891 3.896614 4.979750 4.315514 2.483791 12 H 3.896528 3.444333 4.352705 4.981035 4.278280 13 C 4.356357 2.974229 2.621555 4.989110 6.259139 14 H 5.346365 3.973020 3.641099 5.999779 7.184947 15 H 4.698623 3.368194 2.903094 5.248108 6.631418 16 H 4.013824 2.696420 2.066457 4.471657 6.049022 17 C 4.971281 3.840781 4.187621 5.934680 6.218526 18 H 5.801108 4.582606 4.732378 6.698566 7.179783 19 H 5.061607 4.137582 4.683665 6.084785 5.983417 20 Br 5.786594 4.750238 5.121926 6.750252 6.859783 11 12 13 14 15 11 H 0.000000 12 H 2.452928 0.000000 13 C 5.968766 4.209079 0.000000 14 H 6.682643 4.690926 1.093693 0.000000 15 H 6.443852 4.749851 1.103067 1.759882 0.000000 16 H 6.136489 4.699980 1.089384 1.778252 1.775846 17 C 4.954043 2.605420 2.511010 2.599651 2.937902 18 H 5.989328 3.653818 2.601605 2.417389 2.760000 19 H 4.426432 2.093745 3.440281 3.662928 3.726157 20 Br 5.406592 3.123165 3.469595 3.135975 4.293568 16 17 18 19 20 16 H 0.000000 17 C 3.443834 0.000000 18 H 3.665370 1.088741 0.000000 19 H 4.331588 1.085867 1.791158 0.000000 20 Br 4.109501 1.982212 2.518105 2.535754 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194184 -0.994267 0.426141 2 6 0 -1.045994 -0.359014 0.185545 3 6 0 -1.240221 1.031040 0.473384 4 6 0 -2.472706 1.622396 0.283916 5 6 0 -3.553326 0.853171 -0.181448 6 6 0 -3.393868 -0.509050 -0.480177 7 6 0 -2.158068 -1.106461 -0.318347 8 1 0 -2.047557 -2.159475 -0.547054 9 1 0 -4.236038 -1.088651 -0.842681 10 1 0 -4.523396 1.321921 -0.319694 11 1 0 -2.606707 2.679191 0.488598 12 1 0 -0.403637 1.643140 0.788493 13 6 0 0.500752 -2.395401 0.021284 14 1 0 1.563169 -2.494751 -0.218644 15 1 0 0.313150 -3.051259 0.888125 16 1 0 -0.089710 -2.762876 -0.817211 17 6 0 1.300138 -0.295864 1.142935 18 1 0 1.991940 -0.986976 1.621611 19 1 0 0.997663 0.488138 1.830653 20 35 0 2.293022 0.552351 -0.348331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9129119 0.5114789 0.4346968 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 720.9753264375 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.89D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999974 -0.006646 -0.001159 0.002545 Ang= -0.83 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.41592579 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000068061 0.000906199 0.000159155 2 6 -0.000261090 -0.000997190 0.000460768 3 6 -0.000170261 -0.000123612 -0.000132930 4 6 -0.000184085 -0.000187411 0.000038501 5 6 0.000056987 0.000028469 -0.000322681 6 6 0.000196959 0.000286462 -0.000130321 7 6 0.000018197 0.000306345 0.000147234 8 1 0.000087448 -0.000118154 -0.000002507 9 1 -0.000019570 -0.000097587 0.000035044 10 1 -0.000045664 0.000043192 0.000088581 11 1 0.000030605 0.000051676 0.000066735 12 1 0.000177718 -0.000049383 -0.000051241 13 6 0.000291553 -0.000866959 0.000344530 14 1 -0.000020253 0.000227235 -0.000170749 15 1 -0.000069420 0.000107044 -0.000229440 16 1 -0.000041449 0.000188126 0.000077708 17 6 -0.000305283 0.000054249 -0.000022564 18 1 -0.000024365 -0.000073648 -0.000104271 19 1 0.000109829 -0.000020264 0.000167012 20 35 0.000104084 0.000335211 -0.000418564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997190 RMS 0.000268032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486991 RMS 0.000147727 Search for a local minimum. Step number 18 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 16 17 18 DE= -9.19D-05 DEPred=-8.01D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 4.4946D+00 1.1437D+00 Trust test= 1.15D+00 RLast= 3.81D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00569 0.01741 0.01933 0.02315 Eigenvalues --- 0.02603 0.02690 0.02854 0.02855 0.02855 Eigenvalues --- 0.02858 0.02872 0.02904 0.04564 0.05022 Eigenvalues --- 0.05825 0.07048 0.12790 0.14650 0.15449 Eigenvalues --- 0.15889 0.15979 0.16001 0.16003 0.16032 Eigenvalues --- 0.16192 0.16224 0.16274 0.17531 0.21974 Eigenvalues --- 0.22136 0.23523 0.23748 0.26154 0.30545 Eigenvalues --- 0.31915 0.32105 0.32226 0.32345 0.32707 Eigenvalues --- 0.33041 0.33245 0.33262 0.33405 0.34229 Eigenvalues --- 0.37699 0.42069 0.44806 0.50767 0.52499 Eigenvalues --- 0.56456 0.56743 0.57544 0.72831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.38172765D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.56361 -0.95813 -0.15680 1.13355 -0.58223 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00735838 RMS(Int)= 0.00008276 Iteration 2 RMS(Cart)= 0.00004224 RMS(Int)= 0.00007248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67212 0.00018 -0.00171 0.00077 -0.00093 2.67119 R2 2.81631 0.00008 0.00041 0.00022 0.00062 2.81693 R3 2.81860 -0.00018 0.00216 -0.00099 0.00114 2.81974 R4 5.13955 0.00049 0.01890 0.00102 0.02010 5.15966 R5 2.70754 -0.00020 0.00166 -0.00064 0.00102 2.70856 R6 2.70521 -0.00026 0.00176 -0.00062 0.00114 2.70635 R7 2.60797 -0.00005 0.00022 -0.00012 0.00010 2.60807 R8 2.04740 0.00009 -0.00031 0.00028 -0.00003 2.04736 R9 2.65640 -0.00029 0.00127 -0.00089 0.00038 2.65678 R10 2.04987 0.00009 -0.00008 0.00010 0.00002 2.04989 R11 2.65257 -0.00020 0.00036 -0.00014 0.00022 2.65279 R12 2.05266 0.00009 -0.00005 0.00013 0.00008 2.05274 R13 2.61185 -0.00018 0.00059 -0.00063 -0.00004 2.61181 R14 2.04981 0.00009 -0.00007 0.00011 0.00004 2.04984 R15 2.04698 0.00003 -0.00007 -0.00010 -0.00017 2.04681 R16 2.06678 0.00026 0.00078 0.00029 0.00107 2.06785 R17 2.08449 -0.00008 -0.00171 0.00034 -0.00137 2.08312 R18 2.05864 0.00003 0.00020 -0.00016 0.00005 2.05868 R19 2.05742 0.00012 0.00013 0.00003 0.00016 2.05758 R20 2.05199 0.00018 -0.00037 0.00053 0.00016 2.05215 R21 3.74584 -0.00002 -0.00327 0.00143 -0.00208 3.74376 A1 2.16103 -0.00032 -0.00210 0.00073 -0.00136 2.15967 A2 2.11968 0.00033 0.00152 0.00049 0.00204 2.12172 A3 1.95293 0.00046 0.00587 0.00122 0.00709 1.96002 A4 2.00231 -0.00000 0.00060 -0.00120 -0.00065 2.00165 A5 1.87395 -0.00010 -0.00001 -0.00248 -0.00265 1.87130 A6 2.11831 -0.00041 0.00141 -0.00236 -0.00093 2.11738 A7 2.10210 0.00039 -0.00115 0.00257 0.00144 2.10354 A8 2.06232 0.00002 -0.00030 -0.00012 -0.00041 2.06191 A9 2.10505 0.00001 -0.00018 0.00041 0.00023 2.10528 A10 2.09656 -0.00002 0.00125 -0.00089 0.00036 2.09692 A11 2.07994 0.00001 -0.00085 0.00043 -0.00042 2.07952 A12 2.09151 -0.00005 0.00017 -0.00032 -0.00015 2.09135 A13 2.09656 0.00005 0.00025 0.00016 0.00040 2.09696 A14 2.09511 0.00000 -0.00042 0.00017 -0.00025 2.09486 A15 2.11085 0.00001 0.00035 -0.00010 0.00025 2.11109 A16 2.08578 -0.00001 -0.00067 0.00030 -0.00037 2.08541 A17 2.08652 0.00000 0.00034 -0.00020 0.00013 2.08665 A18 2.08993 0.00006 -0.00029 0.00036 0.00007 2.09000 A19 2.09610 -0.00002 0.00051 -0.00040 0.00011 2.09621 A20 2.09713 -0.00004 -0.00022 0.00004 -0.00017 2.09696 A21 2.10612 -0.00005 0.00030 -0.00021 0.00008 2.10621 A22 2.09744 0.00003 -0.00014 0.00028 0.00014 2.09758 A23 2.07909 0.00002 -0.00019 -0.00008 -0.00027 2.07882 A24 1.92284 -0.00019 -0.00283 -0.00113 -0.00393 1.91891 A25 1.88654 0.00032 0.00396 0.00085 0.00486 1.89140 A26 1.99845 -0.00022 -0.00281 0.00142 -0.00142 1.99703 A27 1.85834 -0.00007 0.00052 -0.00074 -0.00011 1.85823 A28 1.90395 0.00010 -0.00239 -0.00010 -0.00254 1.90141 A29 1.88822 0.00007 0.00386 -0.00042 0.00343 1.89165 A30 1.96623 -0.00014 -0.00421 0.00111 -0.00319 1.96304 A31 2.02183 -0.00011 -0.00298 0.00066 -0.00238 2.01945 A32 1.93570 0.00009 -0.00030 -0.00061 -0.00097 1.93473 A33 1.85889 -0.00022 0.00025 -0.00157 -0.00145 1.85743 A34 1.88288 0.00008 -0.00139 -0.00007 -0.00149 1.88139 D1 -3.02887 -0.00005 0.00118 0.00211 0.00322 -3.02564 D2 0.14576 -0.00010 0.00065 -0.00115 -0.00058 0.14519 D3 0.13360 0.00001 0.00027 0.00110 0.00141 0.13501 D4 -2.97495 -0.00003 -0.00026 -0.00217 -0.00240 -2.97735 D5 -0.74192 -0.00000 0.00572 0.00038 0.00613 -0.73579 D6 2.43271 -0.00005 0.00519 -0.00289 0.00233 2.43504 D7 2.58841 0.00002 -0.01227 -0.00049 -0.01279 2.57561 D8 -1.67079 0.00002 -0.01070 -0.00150 -0.01231 -1.68310 D9 0.43489 0.00020 -0.00473 -0.00051 -0.00532 0.42956 D10 -0.57279 -0.00003 -0.01141 0.00048 -0.01106 -0.58385 D11 1.45120 -0.00004 -0.00983 -0.00053 -0.01058 1.44062 D12 -2.72631 0.00015 -0.00386 0.00046 -0.00359 -2.72990 D13 0.27008 -0.00025 -0.01956 -0.00022 -0.01949 0.25059 D14 2.29407 -0.00026 -0.01799 -0.00124 -0.01900 2.27507 D15 -1.88344 -0.00007 -0.01202 -0.00024 -0.01202 -1.89545 D16 2.71372 -0.00014 -0.00719 -0.00025 -0.00750 2.70621 D17 0.45900 -0.00003 0.00025 -0.00106 -0.00085 0.45815 D18 -0.40878 -0.00008 -0.00796 -0.00120 -0.00916 -0.41794 D19 -2.66350 0.00003 -0.00052 -0.00201 -0.00250 -2.66600 D20 -3.09506 -0.00011 -0.00559 -0.00254 -0.00813 -3.10319 D21 0.10849 -0.00013 -0.00978 -0.00172 -0.01149 0.09700 D22 0.01423 -0.00006 -0.00509 0.00071 -0.00438 0.00984 D23 -3.06541 -0.00008 -0.00927 0.00153 -0.00774 -3.07315 D24 3.07406 0.00009 0.00377 0.00327 0.00703 3.08110 D25 -0.03214 0.00012 0.00501 0.00342 0.00843 -0.02371 D26 -0.03553 0.00005 0.00321 0.00015 0.00336 -0.03217 D27 3.14144 0.00008 0.00446 0.00030 0.00476 -3.13698 D28 0.01249 0.00002 0.00281 -0.00111 0.00171 0.01420 D29 -3.12372 0.00002 0.00227 -0.00097 0.00131 -3.12241 D30 3.09271 0.00004 0.00703 -0.00197 0.00506 3.09777 D31 -0.04350 0.00004 0.00649 -0.00183 0.00467 -0.03883 D32 -0.01917 0.00003 0.00142 0.00069 0.00211 -0.01706 D33 3.13150 0.00002 -0.00036 0.00099 0.00064 3.13214 D34 3.11705 0.00003 0.00196 0.00054 0.00250 3.11955 D35 -0.01547 0.00002 0.00018 0.00085 0.00103 -0.01444 D36 -0.00206 -0.00005 -0.00328 0.00016 -0.00313 -0.00518 D37 -3.13680 -0.00006 -0.00370 -0.00009 -0.00379 -3.14059 D38 3.13045 -0.00003 -0.00151 -0.00015 -0.00166 3.12880 D39 -0.00428 -0.00004 -0.00193 -0.00040 -0.00232 -0.00661 D40 0.02962 0.00000 0.00088 -0.00056 0.00032 0.02994 D41 3.13620 -0.00003 -0.00035 -0.00070 -0.00106 3.13513 D42 -3.11883 0.00001 0.00129 -0.00031 0.00098 -3.11785 D43 -0.01226 -0.00002 0.00006 -0.00045 -0.00039 -0.01265 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.027578 0.001800 NO RMS Displacement 0.007363 0.001200 NO Predicted change in Energy=-4.873592D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295574 -0.032645 0.065228 2 6 0 0.164526 0.002349 1.472238 3 6 0 0.928590 0.916441 2.269116 4 6 0 0.822814 0.907636 3.645161 5 6 0 -0.028731 -0.016815 4.275113 6 6 0 -0.793179 -0.923042 3.523440 7 6 0 -0.715717 -0.906198 2.143603 8 1 0 -1.305459 -1.614031 1.574097 9 1 0 -1.446437 -1.629812 4.023810 10 1 0 -0.101047 -0.024763 5.358938 11 1 0 1.391220 1.614768 4.239779 12 1 0 1.556297 1.660057 1.792868 13 6 0 -0.569662 -0.856020 -0.826668 14 1 0 -0.707802 -0.347700 -1.785799 15 1 0 -0.043953 -1.799772 -1.046024 16 1 0 -1.547045 -1.096084 -0.409656 17 6 0 1.349552 0.752886 -0.640861 18 1 0 1.613727 0.322122 -1.605328 19 1 0 2.239723 0.975358 -0.060009 20 35 0 0.433230 2.466825 -1.025017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413533 0.000000 3 C 2.481652 1.433308 0.000000 4 C 3.738721 2.444275 1.380132 0.000000 5 C 4.222387 2.809595 2.410695 1.405908 0.000000 6 C 3.733286 2.445604 2.814518 2.444920 1.403795 7 C 2.470921 1.432138 2.457948 2.812783 2.409623 8 H 2.709387 2.187217 3.446348 3.895852 3.387716 9 H 4.610415 3.430697 3.899117 3.425131 2.162130 10 H 5.308553 3.895857 3.390135 2.158684 1.086264 11 H 4.619663 3.429862 2.141308 1.084754 2.163232 12 H 2.727526 2.188109 1.083418 2.129583 3.389064 13 C 1.490656 2.561405 3.869141 5.004670 5.198561 14 H 2.128925 3.390914 4.551721 5.780483 6.107804 15 H 2.114922 3.103667 4.394747 5.485304 5.611921 16 H 2.179831 2.770841 4.165915 5.106140 5.041543 17 C 1.492142 2.536292 2.944813 4.321039 5.163225 18 H 2.157346 3.416701 3.979189 5.341910 6.114910 19 H 2.193507 2.756985 2.673456 3.967430 4.992351 20 Br 2.730372 3.518824 3.674287 4.938968 5.871392 6 7 8 9 10 6 C 0.000000 7 C 1.382112 0.000000 8 H 2.130689 1.083126 0.000000 9 H 1.084731 2.143070 2.453818 0.000000 10 H 2.157545 3.390151 4.278014 2.483712 0.000000 11 H 3.424211 3.897230 4.980269 4.315813 2.483433 12 H 3.897091 3.445392 4.353982 4.981642 4.278114 13 C 4.356362 2.974283 2.622909 4.989452 6.258778 14 H 5.341004 3.968902 3.640012 5.995078 7.177722 15 H 4.712749 3.379861 2.913920 5.262991 6.646612 16 H 4.008429 2.691894 2.064439 4.466611 6.042790 17 C 4.974076 3.843323 4.190157 5.937505 6.221459 18 H 5.800680 4.581437 4.730653 6.697899 7.180653 19 H 5.063944 4.138935 4.684395 6.087058 5.987021 20 Br 5.803769 4.768388 5.141189 6.768031 6.873743 11 12 13 14 15 11 H 0.000000 12 H 2.452891 0.000000 13 C 5.968143 4.208599 0.000000 14 H 6.675684 4.686585 1.094260 0.000000 15 H 6.454341 4.752948 1.102340 1.759681 0.000000 16 H 6.131832 4.698739 1.089408 1.777126 1.777478 17 C 4.956331 2.605520 2.511271 2.599015 2.936337 18 H 5.990469 3.652547 2.600291 2.422959 2.750120 19 H 4.429105 2.090223 3.440110 3.662887 3.726762 20 Br 5.418655 3.138889 3.476555 3.130862 4.293250 16 17 18 19 20 16 H 0.000000 17 C 3.444186 0.000000 18 H 3.664890 1.088826 0.000000 19 H 4.330444 1.085951 1.790699 0.000000 20 Br 4.122436 1.981113 2.515966 2.533601 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187771 -0.993733 0.425144 2 6 0 -1.053198 -0.359669 0.188424 3 6 0 -1.245300 1.031739 0.473821 4 6 0 -2.475771 1.625889 0.279675 5 6 0 -3.557365 0.857966 -0.186187 6 6 0 -3.401592 -0.506232 -0.478315 7 6 0 -2.167622 -1.106421 -0.313012 8 1 0 -2.060569 -2.160981 -0.535728 9 1 0 -4.245315 -1.085435 -0.837893 10 1 0 -4.525631 1.329287 -0.328618 11 1 0 -2.607927 2.683523 0.481254 12 1 0 -0.409239 1.641999 0.793787 13 6 0 0.492427 -2.395088 0.018397 14 1 0 1.552435 -2.487573 -0.237015 15 1 0 0.321368 -3.053560 0.885753 16 1 0 -0.105483 -2.762300 -0.814950 17 6 0 1.298321 -0.295897 1.136616 18 1 0 1.985407 -0.990040 1.617886 19 1 0 0.997533 0.489236 1.823915 20 35 0 2.303754 0.549844 -0.346165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9157753 0.5087222 0.4325555 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 720.1440551593 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.90D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000097 0.000239 0.000760 Ang= 0.09 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.41594513 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000100360 0.000578133 -0.000040088 2 6 -0.000113182 -0.000639536 0.000718771 3 6 -0.000166900 -0.000273308 -0.000132895 4 6 -0.000327063 -0.000305578 0.000033007 5 6 0.000187361 0.000144621 -0.000369313 6 6 0.000234297 0.000269372 -0.000260045 7 6 0.000232306 0.000402735 0.000148414 8 1 -0.000004456 -0.000071493 -0.000067938 9 1 -0.000048689 -0.000041826 0.000041568 10 1 -0.000043746 0.000005608 0.000065078 11 1 0.000057424 0.000034237 0.000033491 12 1 -0.000004533 0.000071648 -0.000109883 13 6 -0.000201137 0.000261754 0.000059311 14 1 0.000046538 -0.000018455 -0.000083559 15 1 0.000140647 -0.000131627 -0.000098823 16 1 0.000086653 -0.000102531 0.000052871 17 6 0.000044098 -0.000314853 0.000160174 18 1 0.000031758 -0.000075855 -0.000089639 19 1 0.000125715 -0.000055064 0.000086225 20 35 -0.000176732 0.000262017 -0.000146727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718771 RMS 0.000214289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544111 RMS 0.000128450 Search for a local minimum. Step number 19 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 16 17 18 19 DE= -1.93D-05 DEPred=-4.87D-06 R= 3.97D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 4.4946D+00 1.5819D-01 Trust test= 3.97D+00 RLast= 5.27D-02 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00564 0.01457 0.01971 0.02262 Eigenvalues --- 0.02513 0.02656 0.02852 0.02855 0.02856 Eigenvalues --- 0.02857 0.02863 0.02906 0.04563 0.05237 Eigenvalues --- 0.05822 0.07123 0.13056 0.13544 0.15351 Eigenvalues --- 0.15949 0.15982 0.15997 0.16001 0.16028 Eigenvalues --- 0.16080 0.16213 0.16404 0.17329 0.21447 Eigenvalues --- 0.21983 0.22310 0.23704 0.26175 0.30590 Eigenvalues --- 0.31924 0.32124 0.32261 0.32397 0.32702 Eigenvalues --- 0.33044 0.33245 0.33261 0.33399 0.34111 Eigenvalues --- 0.37660 0.41629 0.44947 0.50686 0.52684 Eigenvalues --- 0.56437 0.56891 0.57561 0.74920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.52893991D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.14559 0.58455 -2.00000 1.40798 -0.13811 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01337597 RMS(Int)= 0.00020018 Iteration 2 RMS(Cart)= 0.00020295 RMS(Int)= 0.00002181 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67119 0.00009 -0.00365 0.00385 0.00021 2.67140 R2 2.81693 -0.00001 -0.00101 0.00049 -0.00052 2.81641 R3 2.81974 -0.00012 0.00167 -0.00081 0.00085 2.82059 R4 5.15966 0.00005 0.01141 -0.00217 0.00928 5.16893 R5 2.70856 -0.00043 0.00045 -0.00030 0.00015 2.70871 R6 2.70635 -0.00054 0.00025 -0.00040 -0.00015 2.70619 R7 2.60807 -0.00016 -0.00026 0.00013 -0.00013 2.60794 R8 2.04736 0.00009 0.00009 -0.00000 0.00009 2.04745 R9 2.65678 -0.00045 0.00040 -0.00055 -0.00015 2.65664 R10 2.04989 0.00007 -0.00004 0.00014 0.00010 2.04999 R11 2.65279 -0.00020 -0.00007 -0.00006 -0.00014 2.65265 R12 2.05274 0.00007 0.00001 0.00009 0.00010 2.05284 R13 2.61181 -0.00030 -0.00004 -0.00010 -0.00014 2.61167 R14 2.04984 0.00008 -0.00000 0.00011 0.00011 2.04995 R15 2.04681 0.00009 0.00025 -0.00026 -0.00002 2.04680 R16 2.06785 0.00006 0.00081 0.00019 0.00100 2.06885 R17 2.08312 0.00020 -0.00023 0.00028 0.00005 2.08317 R18 2.05868 -0.00004 -0.00063 -0.00001 -0.00064 2.05804 R19 2.05758 0.00012 -0.00005 0.00019 0.00014 2.05773 R20 2.05215 0.00014 0.00008 0.00025 0.00033 2.05248 R21 3.74376 0.00030 0.00004 0.00025 0.00025 3.74401 A1 2.15967 0.00010 0.00006 0.00122 0.00129 2.16096 A2 2.12172 -0.00004 -0.00007 0.00007 0.00005 2.12177 A3 1.96002 0.00006 -0.00268 0.00020 -0.00252 1.95750 A4 2.00165 -0.00006 -0.00005 -0.00129 -0.00138 2.00027 A5 1.87130 -0.00012 0.00661 -0.00165 0.00497 1.87626 A6 2.11738 -0.00046 -0.00034 -0.00148 -0.00180 2.11558 A7 2.10354 0.00034 -0.00031 0.00205 0.00176 2.10530 A8 2.06191 0.00012 0.00063 -0.00054 0.00009 2.06199 A9 2.10528 -0.00000 -0.00044 0.00055 0.00011 2.10539 A10 2.09692 -0.00007 0.00028 -0.00082 -0.00054 2.09638 A11 2.07952 0.00008 0.00020 0.00016 0.00036 2.07988 A12 2.09135 -0.00007 -0.00006 -0.00017 -0.00023 2.09112 A13 2.09696 0.00003 0.00016 0.00005 0.00021 2.09717 A14 2.09486 0.00004 -0.00010 0.00012 0.00002 2.09488 A15 2.11109 -0.00002 0.00034 -0.00025 0.00009 2.11119 A16 2.08541 0.00003 -0.00037 0.00036 -0.00002 2.08540 A17 2.08665 -0.00001 0.00003 -0.00011 -0.00008 2.08658 A18 2.09000 0.00005 0.00001 0.00022 0.00023 2.09022 A19 2.09621 -0.00003 0.00025 -0.00034 -0.00009 2.09612 A20 2.09696 -0.00002 -0.00026 0.00013 -0.00014 2.09682 A21 2.10621 -0.00009 -0.00046 0.00018 -0.00028 2.10592 A22 2.09758 0.00001 0.00022 0.00003 0.00026 2.09784 A23 2.07882 0.00007 0.00022 -0.00027 -0.00004 2.07878 A24 1.91891 0.00004 -0.00345 0.00033 -0.00312 1.91579 A25 1.89140 -0.00005 0.00049 -0.00009 0.00042 1.89182 A26 1.99703 0.00000 0.00219 0.00020 0.00239 1.99941 A27 1.85823 -0.00005 -0.00208 -0.00054 -0.00261 1.85562 A28 1.90141 0.00005 0.00004 -0.00004 -0.00002 1.90139 A29 1.89165 0.00000 0.00256 0.00008 0.00265 1.89430 A30 1.96304 -0.00005 -0.00197 0.00099 -0.00100 1.96204 A31 2.01945 -0.00002 -0.00200 0.00024 -0.00174 2.01771 A32 1.93473 0.00001 -0.00081 0.00046 -0.00035 1.93438 A33 1.85743 -0.00003 0.00032 -0.00084 -0.00059 1.85684 A34 1.88139 0.00016 0.00012 -0.00025 -0.00008 1.88131 D1 -3.02564 -0.00001 0.00352 0.00099 0.00448 -3.02116 D2 0.14519 -0.00006 0.00266 -0.00012 0.00249 0.14768 D3 0.13501 0.00011 0.00587 0.00081 0.00668 0.14169 D4 -2.97735 0.00006 0.00501 -0.00031 0.00469 -2.97266 D5 -0.73579 -0.00001 0.01106 -0.00010 0.01100 -0.72479 D6 2.43504 -0.00007 0.01020 -0.00122 0.00901 2.44405 D7 2.57561 0.00008 -0.03186 -0.00132 -0.03319 2.54243 D8 -1.68310 0.00002 -0.03592 -0.00183 -0.03777 -1.72087 D9 0.42956 -0.00002 -0.03078 -0.00166 -0.03247 0.39709 D10 -0.58385 -0.00003 -0.03406 -0.00113 -0.03523 -0.61908 D11 1.44062 -0.00010 -0.03813 -0.00164 -0.03981 1.40081 D12 -2.72990 -0.00013 -0.03299 -0.00147 -0.03451 -2.76442 D13 0.25059 0.00002 -0.03568 -0.00092 -0.03654 0.21406 D14 2.27507 -0.00004 -0.03975 -0.00144 -0.04112 2.23395 D15 -1.89545 -0.00008 -0.03461 -0.00127 -0.03582 -1.93127 D16 2.70621 -0.00009 0.00394 0.00041 0.00433 2.71054 D17 0.45815 -0.00005 0.00881 -0.00142 0.00737 0.46552 D18 -0.41794 0.00001 0.00613 0.00021 0.00631 -0.41163 D19 -2.66600 0.00006 0.01100 -0.00162 0.00935 -2.65665 D20 -3.10319 -0.00006 -0.00155 -0.00167 -0.00323 -3.10642 D21 0.09700 -0.00002 -0.00237 0.00054 -0.00184 0.09515 D22 0.00984 -0.00000 -0.00072 -0.00054 -0.00126 0.00858 D23 -3.07315 0.00004 -0.00154 0.00167 0.00013 -3.07303 D24 3.08110 0.00005 0.00140 0.00103 0.00241 3.08351 D25 -0.02371 0.00005 0.00170 0.00278 0.00447 -0.01924 D26 -0.03217 0.00000 0.00055 -0.00004 0.00051 -0.03166 D27 -3.13698 0.00001 0.00085 0.00172 0.00257 -3.13441 D28 0.01420 -0.00000 0.00016 0.00062 0.00078 0.01498 D29 -3.12241 0.00001 0.00049 0.00036 0.00085 -3.12156 D30 3.09777 -0.00004 0.00098 -0.00160 -0.00062 3.09715 D31 -0.03883 -0.00004 0.00130 -0.00186 -0.00056 -0.03939 D32 -0.01706 0.00000 0.00061 -0.00014 0.00047 -0.01659 D33 3.13214 0.00002 0.00065 -0.00023 0.00042 3.13256 D34 3.11955 -0.00000 0.00028 0.00012 0.00040 3.11995 D35 -0.01444 0.00001 0.00033 0.00003 0.00036 -0.01408 D36 -0.00518 -0.00000 -0.00079 -0.00043 -0.00122 -0.00640 D37 -3.14059 0.00000 -0.00099 -0.00033 -0.00133 3.14127 D38 3.12880 -0.00002 -0.00083 -0.00034 -0.00117 3.12762 D39 -0.00661 -0.00001 -0.00104 -0.00024 -0.00128 -0.00789 D40 0.02994 -0.00000 0.00018 0.00052 0.00070 0.03064 D41 3.13513 -0.00001 -0.00011 -0.00121 -0.00132 3.13381 D42 -3.11785 -0.00001 0.00039 0.00042 0.00081 -3.11704 D43 -0.01265 -0.00001 0.00009 -0.00131 -0.00122 -0.01387 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.064551 0.001800 NO RMS Displacement 0.013379 0.001200 NO Predicted change in Energy=-7.216456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294143 -0.034738 0.065775 2 6 0 0.163283 -0.000521 1.472931 3 6 0 0.926063 0.916488 2.267824 4 6 0 0.819530 0.911472 3.643762 5 6 0 -0.030862 -0.012656 4.275571 6 6 0 -0.792830 -0.922578 3.525981 7 6 0 -0.715375 -0.909080 2.146181 8 1 0 -1.302367 -1.620696 1.578567 9 1 0 -1.444309 -1.629875 4.028049 10 1 0 -0.104235 -0.017517 5.359397 11 1 0 1.386306 1.621251 4.236876 12 1 0 1.552268 1.660027 1.789377 13 6 0 -0.571390 -0.855281 -0.827983 14 1 0 -0.733764 -0.327074 -1.773070 15 1 0 -0.030978 -1.782406 -1.080183 16 1 0 -1.537345 -1.122587 -0.401903 17 6 0 1.351359 0.747629 -0.639936 18 1 0 1.610027 0.318307 -1.606621 19 1 0 2.244819 0.959177 -0.059723 20 35 0 0.451876 2.472216 -1.016842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413642 0.000000 3 C 2.480559 1.433386 0.000000 4 C 3.738092 2.444360 1.380065 0.000000 5 C 4.222380 2.809382 2.410406 1.405831 0.000000 6 C 3.734004 2.445271 2.814199 2.444855 1.403723 7 C 2.472183 1.432056 2.458010 2.813021 2.409654 8 H 2.711576 2.187294 3.446488 3.896069 3.387676 9 H 4.611538 3.430419 3.898848 3.425068 2.162059 10 H 5.308619 3.895699 3.389941 2.158649 1.086318 11 H 4.618788 3.430061 2.141420 1.084807 2.163218 12 H 2.725053 2.187884 1.083464 2.129785 3.389001 13 C 1.490382 2.562140 3.868533 5.005254 5.200812 14 H 2.126830 3.383468 4.542059 5.769644 6.097458 15 H 2.115010 3.119494 4.405577 5.504180 5.640577 16 H 2.180937 2.768786 4.165772 5.104867 5.037877 17 C 1.492592 2.536821 2.943545 4.319693 5.162438 18 H 2.157105 3.417362 3.979567 5.342588 6.115736 19 H 2.192888 2.757325 2.675522 3.968567 4.991789 20 Br 2.735280 3.520893 3.665266 4.928724 5.866622 6 7 8 9 10 6 C 0.000000 7 C 1.382037 0.000000 8 H 2.130591 1.083118 0.000000 9 H 1.084789 2.142969 2.453608 0.000000 10 H 2.157479 3.390152 4.277895 2.483543 0.000000 11 H 3.424189 3.897517 4.980541 4.315763 2.483410 12 H 3.896810 3.445261 4.353909 4.981424 4.278224 13 C 4.360110 2.978133 2.629005 4.994299 6.261290 14 H 5.332734 3.962273 3.637340 5.987917 7.166884 15 H 4.747259 3.411821 2.951530 5.302339 6.677454 16 H 4.002821 2.685881 2.055624 4.459874 6.038839 17 C 4.974133 3.844284 4.192013 5.937875 6.220627 18 H 5.801475 4.582303 4.731511 6.698797 7.181704 19 H 5.062172 4.137529 4.682122 6.084631 5.986556 20 Br 5.806131 4.774971 5.154168 6.773005 6.867638 11 12 13 14 15 11 H 0.000000 12 H 2.453426 0.000000 13 C 5.968130 4.205623 0.000000 14 H 6.664092 4.676061 1.094787 0.000000 15 H 6.470293 4.753040 1.102366 1.758406 0.000000 16 H 6.131448 4.700039 1.089067 1.777268 1.778923 17 C 4.954566 2.602767 2.510307 2.605133 2.916462 18 H 5.991174 3.651897 2.596568 2.436715 2.717173 19 H 4.431269 2.095230 3.437079 3.669055 3.706328 20 Br 5.403596 3.121759 3.486399 3.132674 4.282402 16 17 18 19 20 16 H 0.000000 17 C 3.449489 0.000000 18 H 3.665170 1.088902 0.000000 19 H 4.330773 1.086127 1.790689 0.000000 20 Br 4.154246 1.981245 2.515647 2.533774 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185478 -1.001455 0.418947 2 6 0 -1.054685 -0.363891 0.186805 3 6 0 -1.238679 1.028867 0.471353 4 6 0 -2.466153 1.629633 0.279093 5 6 0 -3.552879 0.866893 -0.183095 6 6 0 -3.405438 -0.498661 -0.472854 7 6 0 -2.174405 -1.105429 -0.310320 8 1 0 -2.074348 -2.161292 -0.530057 9 1 0 -4.253553 -1.073997 -0.828460 10 1 0 -4.518830 1.343367 -0.324510 11 1 0 -2.592084 2.688357 0.479217 12 1 0 -0.398048 1.634692 0.787915 13 6 0 0.487436 -2.402249 0.009268 14 1 0 1.539988 -2.484558 -0.280421 15 1 0 0.355352 -3.057231 0.886059 16 1 0 -0.133098 -2.780345 -0.801933 17 6 0 1.298984 -0.308593 1.131602 18 1 0 1.987274 -1.007096 1.604949 19 1 0 0.998722 0.469308 1.827579 20 35 0 2.303162 0.553089 -0.343004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9106251 0.5093829 0.4323531 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 720.0423927404 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.89D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001638 -0.000289 0.000658 Ang= -0.21 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.41595339 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000067008 0.000140701 0.000089178 2 6 -0.000005076 -0.000336561 0.000403567 3 6 -0.000135629 -0.000206272 -0.000084432 4 6 -0.000249649 -0.000247934 0.000019441 5 6 0.000155000 0.000127991 -0.000250597 6 6 0.000137820 0.000184412 -0.000197897 7 6 0.000249867 0.000271186 0.000053109 8 1 -0.000043233 -0.000022673 -0.000056074 9 1 -0.000038089 -0.000005041 0.000023942 10 1 -0.000025428 -0.000012293 0.000032447 11 1 0.000043261 0.000014210 0.000003188 12 1 -0.000024098 0.000059823 -0.000067537 13 6 -0.000099238 0.000388897 0.000009884 14 1 0.000041977 -0.000022730 -0.000038303 15 1 0.000072748 -0.000110706 -0.000022622 16 1 0.000052037 -0.000112836 0.000041754 17 6 -0.000014501 -0.000221567 0.000166288 18 1 0.000031798 -0.000035047 -0.000039531 19 1 0.000065228 -0.000021863 0.000039817 20 35 -0.000147788 0.000168302 -0.000125625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403567 RMS 0.000141907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452555 RMS 0.000094535 Search for a local minimum. Step number 20 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 17 18 19 20 DE= -8.26D-06 DEPred=-7.22D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 4.4946D+00 3.3714D-01 Trust test= 1.14D+00 RLast= 1.12D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00593 0.01256 0.01961 0.02276 Eigenvalues --- 0.02584 0.02662 0.02848 0.02855 0.02856 Eigenvalues --- 0.02856 0.02867 0.02920 0.04543 0.05302 Eigenvalues --- 0.05822 0.07133 0.12671 0.13082 0.15359 Eigenvalues --- 0.15956 0.15982 0.15985 0.16004 0.16041 Eigenvalues --- 0.16069 0.16236 0.16410 0.17467 0.21303 Eigenvalues --- 0.21982 0.22344 0.23736 0.26096 0.30688 Eigenvalues --- 0.31922 0.32134 0.32267 0.32398 0.32700 Eigenvalues --- 0.33042 0.33245 0.33261 0.33401 0.34084 Eigenvalues --- 0.37709 0.41392 0.44398 0.50667 0.52685 Eigenvalues --- 0.56231 0.56619 0.57543 0.67743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.12727950D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.19312 0.09288 -0.09788 -0.81397 0.80887 RFO-DIIS coefs: -0.18302 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00557656 RMS(Int)= 0.00004296 Iteration 2 RMS(Cart)= 0.00004120 RMS(Int)= 0.00001567 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67140 -0.00013 -0.00114 0.00099 -0.00015 2.67125 R2 2.81641 -0.00011 -0.00028 -0.00033 -0.00061 2.81581 R3 2.82059 -0.00013 0.00022 -0.00035 -0.00014 2.82046 R4 5.16893 0.00002 0.00334 0.00004 0.00336 5.17229 R5 2.70871 -0.00035 -0.00024 -0.00020 -0.00044 2.70827 R6 2.70619 -0.00045 -0.00039 -0.00038 -0.00077 2.70542 R7 2.60794 -0.00014 -0.00011 -0.00007 -0.00018 2.60776 R8 2.04745 0.00006 0.00017 -0.00009 0.00008 2.04753 R9 2.65664 -0.00034 -0.00031 -0.00033 -0.00064 2.65600 R10 2.04999 0.00003 0.00003 0.00007 0.00010 2.05008 R11 2.65265 -0.00014 -0.00011 -0.00010 -0.00021 2.65245 R12 2.05284 0.00003 0.00006 0.00004 0.00010 2.05295 R13 2.61167 -0.00023 -0.00030 -0.00015 -0.00045 2.61122 R14 2.04995 0.00004 0.00006 0.00005 0.00012 2.05007 R15 2.04680 0.00007 0.00015 -0.00003 0.00013 2.04692 R16 2.06885 0.00002 0.00043 -0.00003 0.00040 2.06925 R17 2.08317 0.00013 0.00007 0.00025 0.00033 2.08349 R18 2.05804 -0.00000 -0.00035 0.00010 -0.00026 2.05778 R19 2.05773 0.00006 0.00003 0.00009 0.00013 2.05785 R20 2.05248 0.00007 0.00023 -0.00005 0.00019 2.05267 R21 3.74401 0.00021 0.00104 0.00009 0.00115 3.74516 A1 2.16096 0.00011 -0.00008 0.00071 0.00063 2.16160 A2 2.12177 -0.00008 0.00020 -0.00015 0.00009 2.12187 A3 1.95750 0.00005 -0.00002 0.00027 0.00022 1.95771 A4 2.00027 -0.00003 -0.00017 -0.00054 -0.00075 1.99953 A5 1.87626 -0.00014 0.00180 -0.00133 0.00053 1.87679 A6 2.11558 -0.00022 -0.00138 0.00028 -0.00110 2.11449 A7 2.10530 0.00012 0.00096 -0.00004 0.00092 2.10622 A8 2.06199 0.00011 0.00047 -0.00023 0.00024 2.06223 A9 2.10539 -0.00002 -0.00013 0.00017 0.00004 2.10544 A10 2.09638 -0.00004 -0.00022 -0.00006 -0.00028 2.09609 A11 2.07988 0.00005 0.00035 -0.00014 0.00021 2.08009 A12 2.09112 -0.00004 -0.00020 -0.00001 -0.00021 2.09091 A13 2.09717 -0.00000 0.00014 -0.00012 0.00002 2.09719 A14 2.09488 0.00004 0.00005 0.00013 0.00019 2.09507 A15 2.11119 -0.00002 0.00013 -0.00012 0.00001 2.11120 A16 2.08540 0.00004 -0.00004 0.00024 0.00020 2.08560 A17 2.08658 -0.00001 -0.00009 -0.00013 -0.00022 2.08636 A18 2.09022 0.00003 0.00019 0.00002 0.00022 2.09044 A19 2.09612 -0.00002 -0.00006 -0.00013 -0.00019 2.09593 A20 2.09682 -0.00001 -0.00013 0.00011 -0.00002 2.09680 A21 2.10592 -0.00006 -0.00044 0.00016 -0.00028 2.10564 A22 2.09784 0.00001 0.00015 -0.00003 0.00012 2.09796 A23 2.07878 0.00005 0.00029 -0.00011 0.00018 2.07896 A24 1.91579 0.00003 -0.00162 0.00085 -0.00078 1.91501 A25 1.89182 -0.00005 0.00027 -0.00075 -0.00048 1.89134 A26 1.99941 0.00002 0.00130 0.00003 0.00134 2.00075 A27 1.85562 -0.00001 -0.00117 0.00002 -0.00118 1.85444 A28 1.90139 0.00004 0.00027 0.00038 0.00065 1.90204 A29 1.89430 -0.00003 0.00080 -0.00056 0.00027 1.89457 A30 1.96204 -0.00003 -0.00030 0.00007 -0.00022 1.96182 A31 2.01771 0.00002 -0.00039 0.00004 -0.00031 2.01740 A32 1.93438 -0.00001 -0.00034 0.00003 -0.00028 1.93410 A33 1.85684 -0.00008 -0.00034 -0.00006 -0.00043 1.85641 A34 1.88131 0.00013 0.00027 -0.00022 0.00011 1.88142 D1 -3.02116 0.00000 -0.00003 0.00099 0.00095 -3.02021 D2 0.14768 -0.00004 -0.00224 0.00046 -0.00180 0.14588 D3 0.14169 0.00005 0.00217 0.00003 0.00219 0.14388 D4 -2.97266 0.00001 -0.00004 -0.00049 -0.00055 -2.97321 D5 -0.72479 -0.00004 0.00288 -0.00008 0.00283 -0.72196 D6 2.44405 -0.00008 0.00067 -0.00061 0.00008 2.44413 D7 2.54243 0.00005 -0.01309 -0.00027 -0.01336 2.52906 D8 -1.72087 0.00002 -0.01527 -0.00021 -0.01546 -1.73633 D9 0.39709 -0.00004 -0.01312 -0.00146 -0.01458 0.38251 D10 -0.61908 0.00000 -0.01515 0.00063 -0.01452 -0.63360 D11 1.40081 -0.00002 -0.01733 0.00069 -0.01662 1.38419 D12 -2.76442 -0.00008 -0.01518 -0.00056 -0.01574 -2.78015 D13 0.21406 0.00002 -0.01520 0.00017 -0.01504 0.19902 D14 2.23395 -0.00001 -0.01738 0.00023 -0.01714 2.21681 D15 -1.93127 -0.00007 -0.01523 -0.00102 -0.01626 -1.94753 D16 2.71054 -0.00008 0.00064 -0.00058 0.00004 2.71058 D17 0.46552 -0.00005 0.00167 -0.00074 0.00094 0.46646 D18 -0.41163 -0.00003 0.00268 -0.00147 0.00117 -0.41047 D19 -2.65665 -0.00001 0.00371 -0.00162 0.00206 -2.65459 D20 -3.10642 -0.00002 -0.00227 0.00003 -0.00224 -3.10866 D21 0.09515 -0.00000 -0.00223 0.00061 -0.00162 0.09353 D22 0.00858 0.00002 -0.00010 0.00055 0.00045 0.00903 D23 -3.07303 0.00004 -0.00006 0.00113 0.00107 -3.07196 D24 3.08351 0.00004 0.00255 0.00032 0.00287 3.08638 D25 -0.01924 0.00001 0.00271 -0.00032 0.00238 -0.01686 D26 -0.03166 0.00000 0.00042 -0.00020 0.00022 -0.03144 D27 -3.13441 -0.00003 0.00058 -0.00084 -0.00026 -3.13467 D28 0.01498 -0.00002 -0.00041 -0.00032 -0.00073 0.01425 D29 -3.12156 -0.00001 -0.00013 -0.00037 -0.00050 -3.12205 D30 3.09715 -0.00004 -0.00046 -0.00090 -0.00136 3.09579 D31 -0.03939 -0.00003 -0.00019 -0.00094 -0.00113 -0.04052 D32 -0.01659 -0.00000 0.00063 -0.00026 0.00037 -0.01623 D33 3.13256 0.00002 0.00089 -0.00001 0.00088 3.13344 D34 3.11995 -0.00001 0.00035 -0.00022 0.00013 3.12008 D35 -0.01408 0.00001 0.00061 0.00004 0.00065 -0.01344 D36 -0.00640 0.00002 -0.00032 0.00062 0.00030 -0.00610 D37 3.14127 0.00002 -0.00051 0.00084 0.00033 -3.14158 D38 3.12762 0.00000 -0.00058 0.00036 -0.00021 3.12741 D39 -0.00789 0.00001 -0.00077 0.00059 -0.00018 -0.00806 D40 0.03064 -0.00002 -0.00022 -0.00037 -0.00059 0.03005 D41 3.13381 0.00001 -0.00037 0.00027 -0.00011 3.13370 D42 -3.11704 -0.00002 -0.00003 -0.00060 -0.00062 -3.11766 D43 -0.01387 0.00001 -0.00018 0.00004 -0.00014 -0.01401 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.026782 0.001800 NO RMS Displacement 0.005577 0.001200 NO Predicted change in Energy=-1.882468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293812 -0.035634 0.066344 2 6 0 0.163629 -0.002720 1.473514 3 6 0 0.926227 0.915008 2.267331 4 6 0 0.819490 0.911675 3.643162 5 6 0 -0.031632 -0.010904 4.275498 6 6 0 -0.793742 -0.921181 3.526687 7 6 0 -0.715498 -0.909894 2.147152 8 1 0 -1.302636 -1.621950 1.580113 9 1 0 -1.446155 -1.627193 4.029484 10 1 0 -0.106094 -0.014238 5.359311 11 1 0 1.386614 1.621841 4.235572 12 1 0 1.552085 1.658219 1.787821 13 6 0 -0.571249 -0.855133 -0.828289 14 1 0 -0.744555 -0.319044 -1.767225 15 1 0 -0.023663 -1.774344 -1.094355 16 1 0 -1.531499 -1.136057 -0.398436 17 6 0 1.351350 0.746363 -0.639144 18 1 0 1.608926 0.317541 -1.606417 19 1 0 2.245643 0.955586 -0.059186 20 35 0 0.455168 2.473619 -1.014905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413562 0.000000 3 C 2.479519 1.433153 0.000000 4 C 3.737293 2.444104 1.379969 0.000000 5 C 4.221789 2.808791 2.409884 1.405493 0.000000 6 C 3.733757 2.444515 2.813514 2.444472 1.403614 7 C 2.472407 1.431649 2.457636 2.812890 2.409505 8 H 2.712294 2.187054 3.446195 3.896004 3.387627 9 H 4.611618 3.429767 3.898226 3.424652 2.161894 10 H 5.308096 3.895164 3.389620 2.158516 1.086374 11 H 4.617782 3.429848 2.141388 1.084858 2.163071 12 H 2.723210 2.187537 1.083509 2.129862 3.388609 13 C 1.490060 2.562216 3.867648 5.004962 5.201207 14 H 2.126147 3.380421 4.537845 5.764823 6.092430 15 H 2.114503 3.125329 4.408610 5.510869 5.652000 16 H 2.181447 2.768051 4.165765 5.104396 5.035992 17 C 1.492521 2.536755 2.942238 4.318372 5.161375 18 H 2.156939 3.417224 3.978564 5.341749 6.115245 19 H 2.192697 2.757227 2.674918 3.967773 4.990949 20 Br 2.737058 3.522709 3.663910 4.926458 5.864997 6 7 8 9 10 6 C 0.000000 7 C 1.381799 0.000000 8 H 2.130541 1.083184 0.000000 9 H 1.084850 2.142791 2.453578 0.000000 10 H 2.157294 3.389918 4.277709 2.483109 0.000000 11 H 3.423950 3.897443 4.980534 4.315470 2.483490 12 H 3.896135 3.444744 4.353399 4.980806 4.278109 13 C 4.361157 2.979439 2.631223 4.995948 6.261779 14 H 5.328273 3.958824 3.635063 5.983755 7.161568 15 H 4.761822 3.425387 2.968463 5.319668 6.689886 16 H 3.999631 2.682726 2.050152 4.455891 6.036713 17 C 4.973557 3.844280 4.192570 5.937666 6.219656 18 H 5.801379 4.582447 4.732101 6.699170 7.181416 19 H 5.061482 4.137185 4.682016 6.084188 5.985928 20 Br 5.806075 4.776738 5.157293 6.773297 6.865499 11 12 13 14 15 11 H 0.000000 12 H 2.453608 0.000000 13 C 5.967523 4.203513 0.000000 14 H 6.659016 4.671453 1.095001 0.000000 15 H 6.475422 4.751043 1.102538 1.757935 0.000000 16 H 6.131510 4.700658 1.088931 1.777744 1.779124 17 C 4.952834 2.600371 2.509373 2.607772 2.907205 18 H 5.989947 3.649863 2.594958 2.443352 2.702505 19 H 4.430212 2.094314 3.435856 3.671970 3.697816 20 Br 5.400058 3.118233 3.488402 3.131179 4.275602 16 17 18 19 20 16 H 0.000000 17 C 3.451414 0.000000 18 H 3.665301 1.088968 0.000000 19 H 4.330919 1.086226 1.790652 0.000000 20 Br 4.166130 1.981855 2.515892 2.534487 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184516 -1.003265 0.417826 2 6 0 -1.055887 -0.365623 0.187674 3 6 0 -1.237567 1.027186 0.472282 4 6 0 -2.463925 1.630008 0.280025 5 6 0 -3.551258 0.869289 -0.183037 6 6 0 -3.405732 -0.496263 -0.473247 7 6 0 -2.176139 -1.105209 -0.309988 8 1 0 -2.077616 -2.161221 -0.530033 9 1 0 -4.254595 -1.069950 -0.829918 10 1 0 -4.516412 1.347224 -0.325385 11 1 0 -2.588217 2.688877 0.480688 12 1 0 -0.395623 1.631502 0.788391 13 6 0 0.486643 -2.403556 0.007727 14 1 0 1.535756 -2.481414 -0.296127 15 1 0 0.371378 -3.056144 0.888882 16 1 0 -0.143408 -2.788012 -0.792898 17 6 0 1.298552 -0.311360 1.130434 18 1 0 1.987266 -1.010708 1.602066 19 1 0 0.998459 0.464908 1.828460 20 35 0 2.303080 0.553934 -0.342637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9092600 0.5095227 0.4323533 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 720.0263650872 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.89D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000409 -0.000063 0.000138 Ang= -0.05 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2920.41595595 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000045157 -0.000061354 0.000076230 2 6 0.000018717 -0.000052810 0.000127224 3 6 -0.000000914 -0.000067632 -0.000054324 4 6 -0.000065308 -0.000054317 0.000021671 5 6 0.000039899 0.000042900 -0.000025617 6 6 0.000001518 0.000010459 -0.000017151 7 6 0.000075112 0.000071138 -0.000042610 8 1 -0.000010498 0.000003632 0.000004162 9 1 -0.000009009 0.000012128 0.000002880 10 1 0.000002000 -0.000014418 -0.000000619 11 1 0.000008866 0.000003848 -0.000012407 12 1 -0.000017643 0.000025373 -0.000008654 13 6 -0.000020049 0.000185629 -0.000073217 14 1 0.000014466 -0.000017769 0.000010935 15 1 0.000008978 -0.000035691 0.000005796 16 1 0.000016692 -0.000040543 0.000003644 17 6 0.000012919 -0.000024443 0.000051461 18 1 0.000011492 -0.000006139 -0.000004579 19 1 0.000004912 0.000003860 -0.000001263 20 35 -0.000046993 0.000016147 -0.000063563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185629 RMS 0.000044604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114322 RMS 0.000029531 Search for a local minimum. Step number 21 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 17 18 19 20 21 DE= -2.56D-06 DEPred=-1.88D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 4.4946D+00 1.4154D-01 Trust test= 1.36D+00 RLast= 4.72D-02 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00067 0.00590 0.01158 0.01981 0.02261 Eigenvalues --- 0.02536 0.02671 0.02829 0.02855 0.02856 Eigenvalues --- 0.02861 0.02861 0.02886 0.04530 0.05052 Eigenvalues --- 0.05812 0.07141 0.11651 0.13074 0.15359 Eigenvalues --- 0.15851 0.15982 0.15984 0.16003 0.16018 Eigenvalues --- 0.16064 0.16204 0.16388 0.17440 0.21709 Eigenvalues --- 0.22004 0.22402 0.23503 0.25841 0.30534 Eigenvalues --- 0.31923 0.32131 0.32201 0.32350 0.32704 Eigenvalues --- 0.33036 0.33245 0.33261 0.33401 0.34142 Eigenvalues --- 0.37580 0.41425 0.43500 0.50739 0.52534 Eigenvalues --- 0.54846 0.56581 0.57595 0.62746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.09353480D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.73911 -1.04277 0.21409 0.01111 0.26448 RFO-DIIS coefs: -0.31603 0.22149 -0.09149 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00415741 RMS(Int)= 0.00002088 Iteration 2 RMS(Cart)= 0.00001418 RMS(Int)= 0.00001501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67125 -0.00001 0.00042 -0.00039 0.00003 2.67127 R2 2.81581 -0.00003 0.00009 0.00010 0.00019 2.81599 R3 2.82046 -0.00001 -0.00062 0.00033 -0.00029 2.82016 R4 5.17229 0.00000 -0.00147 0.00016 -0.00126 5.17103 R5 2.70827 -0.00009 -0.00031 0.00001 -0.00030 2.70797 R6 2.70542 -0.00011 -0.00039 0.00007 -0.00033 2.70510 R7 2.60776 -0.00001 0.00001 0.00004 0.00005 2.60781 R8 2.04753 0.00001 -0.00003 0.00003 0.00000 2.04754 R9 2.65600 -0.00007 -0.00038 0.00010 -0.00028 2.65572 R10 2.05008 0.00000 0.00004 -0.00004 -0.00000 2.05008 R11 2.65245 -0.00002 -0.00004 0.00008 0.00004 2.65248 R12 2.05295 -0.00000 0.00003 -0.00004 -0.00000 2.05295 R13 2.61122 -0.00002 -0.00022 0.00009 -0.00013 2.61110 R14 2.05007 -0.00000 0.00004 -0.00005 -0.00000 2.05007 R15 2.04692 0.00000 0.00006 -0.00003 0.00002 2.04694 R16 2.06925 -0.00002 -0.00018 -0.00013 -0.00031 2.06894 R17 2.08349 0.00003 0.00004 0.00004 0.00008 2.08358 R18 2.05778 -0.00000 0.00024 -0.00006 0.00018 2.05796 R19 2.05785 0.00001 0.00009 -0.00004 0.00005 2.05790 R20 2.05267 0.00000 -0.00006 -0.00002 -0.00008 2.05259 R21 3.74516 0.00004 0.00039 0.00016 0.00050 3.74566 A1 2.16160 0.00010 -0.00050 0.00036 -0.00014 2.16145 A2 2.12187 -0.00006 0.00035 -0.00024 0.00011 2.12198 A3 1.95771 0.00003 0.00303 0.00021 0.00325 1.96097 A4 1.99953 -0.00005 0.00016 -0.00012 0.00004 1.99956 A5 1.87679 -0.00011 -0.00327 -0.00046 -0.00375 1.87304 A6 2.11449 -0.00005 0.00005 -0.00008 -0.00002 2.11447 A7 2.10622 0.00002 -0.00005 0.00001 -0.00004 2.10617 A8 2.06223 0.00003 0.00003 0.00006 0.00009 2.06232 A9 2.10544 -0.00001 0.00004 -0.00008 -0.00004 2.10540 A10 2.09609 0.00000 0.00009 0.00011 0.00021 2.09630 A11 2.08009 0.00001 -0.00012 -0.00005 -0.00017 2.07992 A12 2.09091 0.00000 -0.00005 0.00006 0.00001 2.09092 A13 2.09719 -0.00002 -0.00005 -0.00010 -0.00015 2.09704 A14 2.09507 0.00001 0.00010 0.00003 0.00014 2.09521 A15 2.11120 -0.00002 -0.00004 -0.00001 -0.00005 2.11114 A16 2.08560 0.00002 0.00015 0.00000 0.00015 2.08575 A17 2.08636 -0.00000 -0.00011 0.00001 -0.00010 2.08626 A18 2.09044 -0.00000 0.00004 -0.00005 -0.00001 2.09043 A19 2.09593 -0.00000 -0.00011 0.00004 -0.00007 2.09586 A20 2.09680 0.00001 0.00007 0.00001 0.00008 2.09687 A21 2.10564 -0.00000 -0.00000 0.00001 0.00001 2.10565 A22 2.09796 0.00001 -0.00011 0.00011 -0.00000 2.09795 A23 2.07896 -0.00000 0.00014 -0.00013 0.00002 2.07897 A24 1.91501 0.00001 0.00115 -0.00017 0.00099 1.91600 A25 1.89134 -0.00001 -0.00011 0.00000 -0.00010 1.89124 A26 2.00075 0.00002 -0.00099 0.00034 -0.00065 2.00010 A27 1.85444 0.00000 0.00070 -0.00003 0.00070 1.85513 A28 1.90204 0.00001 0.00022 -0.00003 0.00018 1.90222 A29 1.89457 -0.00002 -0.00091 -0.00013 -0.00103 1.89353 A30 1.96182 -0.00002 0.00006 -0.00004 0.00001 1.96182 A31 2.01740 0.00003 0.00053 0.00026 0.00078 2.01817 A32 1.93410 -0.00001 0.00010 -0.00017 -0.00008 1.93402 A33 1.85641 -0.00006 -0.00011 -0.00000 -0.00014 1.85627 A34 1.88142 0.00007 0.00002 0.00005 0.00006 1.88148 D1 -3.02021 0.00000 -0.00124 -0.00018 -0.00143 -3.02165 D2 0.14588 -0.00001 -0.00276 0.00020 -0.00258 0.14331 D3 0.14388 0.00000 -0.00147 -0.00013 -0.00159 0.14229 D4 -2.97321 -0.00000 -0.00299 0.00025 -0.00274 -2.97595 D5 -0.72196 -0.00003 -0.00347 -0.00027 -0.00373 -0.72569 D6 2.44413 -0.00003 -0.00499 0.00011 -0.00487 2.43926 D7 2.52906 0.00002 0.00939 0.00010 0.00948 2.53855 D8 -1.73633 0.00002 0.01085 -0.00003 0.01079 -1.72554 D9 0.38251 -0.00001 0.00895 0.00003 0.00895 0.39147 D10 -0.63360 0.00001 0.00961 0.00005 0.00963 -0.62397 D11 1.38419 0.00001 0.01107 -0.00008 0.01094 1.39513 D12 -2.78015 -0.00001 0.00917 -0.00002 0.00910 -2.77105 D13 0.19902 -0.00001 0.00899 -0.00007 0.00899 0.20801 D14 2.21681 -0.00001 0.01045 -0.00020 0.01030 2.22711 D15 -1.94753 -0.00003 0.00855 -0.00014 0.00846 -1.93907 D16 2.71058 -0.00003 -0.00413 -0.00051 -0.00466 2.70593 D17 0.46646 -0.00003 -0.00478 -0.00046 -0.00526 0.46120 D18 -0.41047 -0.00003 -0.00434 -0.00047 -0.00480 -0.41527 D19 -2.65459 -0.00003 -0.00499 -0.00042 -0.00540 -2.65999 D20 -3.10866 0.00000 -0.00126 0.00034 -0.00092 -3.10958 D21 0.09353 0.00001 -0.00155 0.00066 -0.00089 0.09264 D22 0.00903 0.00001 0.00022 -0.00003 0.00019 0.00922 D23 -3.07196 0.00002 -0.00006 0.00029 0.00022 -3.07174 D24 3.08638 0.00000 0.00177 -0.00047 0.00130 3.08768 D25 -0.01686 -0.00001 0.00086 -0.00022 0.00064 -0.01622 D26 -0.03144 -0.00000 0.00029 -0.00010 0.00019 -0.03124 D27 -3.13467 -0.00001 -0.00062 0.00015 -0.00046 -3.13514 D28 0.01425 -0.00000 -0.00045 0.00020 -0.00025 0.01400 D29 -3.12205 -0.00000 -0.00041 0.00011 -0.00030 -3.12236 D30 3.09579 -0.00001 -0.00016 -0.00011 -0.00027 3.09552 D31 -0.04052 -0.00001 -0.00012 -0.00020 -0.00032 -0.04084 D32 -0.01623 -0.00000 0.00016 -0.00023 -0.00007 -0.01630 D33 3.13344 -0.00000 0.00035 -0.00033 0.00002 3.13346 D34 3.12008 -0.00001 0.00013 -0.00015 -0.00002 3.12007 D35 -0.01344 -0.00000 0.00031 -0.00024 0.00007 -0.01337 D36 -0.00610 0.00001 0.00035 0.00010 0.00045 -0.00565 D37 -3.14158 0.00001 0.00040 0.00008 0.00048 -3.14110 D38 3.12741 0.00001 0.00017 0.00020 0.00037 3.12778 D39 -0.00806 0.00001 0.00022 0.00018 0.00040 -0.00767 D40 0.03005 -0.00001 -0.00057 0.00006 -0.00051 0.02954 D41 3.13370 0.00000 0.00032 -0.00018 0.00014 3.13384 D42 -3.11766 -0.00001 -0.00062 0.00008 -0.00054 -3.11820 D43 -0.01401 0.00000 0.00027 -0.00016 0.00011 -0.01390 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.015706 0.001800 NO RMS Displacement 0.004157 0.001200 NO Predicted change in Energy=-3.447096D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294229 -0.034947 0.066510 2 6 0 0.164688 -0.003133 1.473778 3 6 0 0.927969 0.913521 2.267899 4 6 0 0.821016 0.909816 3.643736 5 6 0 -0.031209 -0.011874 4.275560 6 6 0 -0.794342 -0.920906 3.526243 7 6 0 -0.715490 -0.909466 2.146810 8 1 0 -1.303523 -1.620466 1.579352 9 1 0 -1.448003 -1.626010 4.028690 10 1 0 -0.105947 -0.015611 5.359352 11 1 0 1.389000 1.619120 4.236356 12 1 0 1.554631 1.656389 1.788907 13 6 0 -0.570611 -0.854813 -0.828166 14 1 0 -0.737628 -0.323436 -1.770723 15 1 0 -0.026583 -1.778510 -1.086044 16 1 0 -1.533859 -1.129219 -0.400574 17 6 0 1.350360 0.748607 -0.639029 18 1 0 1.611194 0.318047 -1.604686 19 1 0 2.242909 0.963281 -0.058457 20 35 0 0.447421 2.471171 -1.021485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413576 0.000000 3 C 2.479381 1.432996 0.000000 4 C 3.737196 2.443964 1.379994 0.000000 5 C 4.221676 2.808636 2.409789 1.405347 0.000000 6 C 3.733586 2.444312 2.813345 2.444326 1.403634 7 C 2.472239 1.431476 2.457417 2.812725 2.409458 8 H 2.712080 2.186906 3.445975 3.895854 3.387608 9 H 4.611478 3.429589 3.898056 3.424478 2.161871 10 H 5.307984 3.895008 3.389595 2.158474 1.086372 11 H 4.617583 3.429647 2.141318 1.084857 2.163024 12 H 2.723212 2.187524 1.083509 2.129778 3.388426 13 C 1.490159 2.562220 3.867604 5.004843 5.200915 14 H 2.126824 3.382832 4.540345 5.767725 6.095378 15 H 2.114548 3.121096 4.405353 5.506028 5.645160 16 H 2.181170 2.768813 4.165828 5.104855 5.037127 17 C 1.492365 2.536707 2.942081 4.318365 5.161419 18 H 2.156826 3.416501 3.977222 5.340460 6.114215 19 H 2.193041 2.756937 2.672728 3.966216 4.990615 20 Br 2.736389 3.525401 3.671136 4.933730 5.869692 6 7 8 9 10 6 C 0.000000 7 C 1.381732 0.000000 8 H 2.130501 1.083196 0.000000 9 H 1.084849 2.142775 2.453602 0.000000 10 H 2.157252 3.389830 4.277633 2.482974 0.000000 11 H 3.423883 3.897284 4.980388 4.315388 2.483613 12 H 3.895955 3.444583 4.353245 4.980621 4.277988 13 C 4.360654 2.979003 2.630500 4.995359 6.261434 14 H 5.330857 3.961185 3.636692 5.986194 7.164617 15 H 4.753750 3.417774 2.959712 5.310763 6.682608 16 H 4.001271 2.684620 2.052921 4.457864 6.037864 17 C 4.973582 3.844196 4.192472 5.937781 6.219762 18 H 5.800694 4.581918 4.731967 6.698729 7.180371 19 H 5.062127 4.137935 4.683519 6.085395 5.985650 20 Br 5.807753 4.776940 5.154770 6.773757 6.870617 11 12 13 14 15 11 H 0.000000 12 H 2.453330 0.000000 13 C 5.967395 4.203791 0.000000 14 H 6.661911 4.673877 1.094838 0.000000 15 H 6.471144 4.750170 1.102581 1.758298 0.000000 16 H 6.131687 4.700235 1.089027 1.777801 1.778575 17 C 4.952642 2.600129 2.509354 2.605705 2.912407 18 H 5.988316 3.648402 2.595931 2.440499 2.710508 19 H 4.427719 2.089708 3.437122 3.670299 3.704584 20 Br 5.409015 3.128592 3.483666 3.126584 4.276521 16 17 18 19 20 16 H 0.000000 17 C 3.449900 0.000000 18 H 3.665491 1.088995 0.000000 19 H 4.331232 1.086183 1.790591 0.000000 20 Br 4.156177 1.982119 2.516036 2.534745 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184540 -0.999316 0.420427 2 6 0 -1.057071 -0.364319 0.189388 3 6 0 -1.241951 1.027893 0.474066 4 6 0 -2.469207 1.628328 0.279892 5 6 0 -3.554048 0.865729 -0.185471 6 6 0 -3.405143 -0.499373 -0.476176 7 6 0 -2.174754 -1.105917 -0.310555 8 1 0 -2.073570 -2.161579 -0.531131 9 1 0 -4.252096 -1.074477 -0.835096 10 1 0 -4.519965 1.341648 -0.329383 11 1 0 -2.595870 2.686838 0.480958 12 1 0 -0.401862 1.633957 0.791760 13 6 0 0.489265 -2.399577 0.011790 14 1 0 1.540720 -2.479042 -0.282825 15 1 0 0.364193 -3.052984 0.891052 16 1 0 -0.134588 -2.782412 -0.794575 17 6 0 1.297170 -0.304616 1.132185 18 1 0 1.984573 -1.002048 1.608607 19 1 0 0.996709 0.475529 1.825647 20 35 0 2.305113 0.552045 -0.343951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9124360 0.5087099 0.4321111 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 719.9422038900 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.88D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000837 0.000180 -0.000258 Ang= 0.10 deg. 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) = -2920.41595647 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000020820 -0.000002388 0.000015933 2 6 0.000004613 0.000012016 0.000013611 3 6 0.000007246 0.000009105 -0.000016036 4 6 0.000009094 0.000007484 0.000005837 5 6 -0.000007179 -0.000004820 0.000014087 6 6 0.000000435 -0.000013868 0.000022572 7 6 -0.000001710 -0.000005555 -0.000023113 8 1 -0.000006632 0.000001753 -0.000005499 9 1 -0.000003659 0.000002299 -0.000000746 10 1 0.000005562 -0.000001859 0.000000649 11 1 -0.000000436 0.000003354 -0.000000006 12 1 -0.000011493 0.000010171 -0.000000903 13 6 -0.000063032 0.000094086 -0.000023526 14 1 0.000006631 -0.000015642 0.000006468 15 1 0.000037622 -0.000014555 0.000001728 16 1 0.000018317 -0.000022077 0.000000549 17 6 0.000036254 -0.000007211 -0.000014816 18 1 0.000001376 -0.000008786 -0.000004316 19 1 -0.000001695 -0.000005788 -0.000005794 20 35 -0.000010494 -0.000037716 0.000013320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094086 RMS 0.000019646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046350 RMS 0.000012507 Search for a local minimum. Step number 22 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 17 18 19 20 21 22 DE= -5.12D-07 DEPred=-3.45D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 3.22D-02 DXMaxT set to 2.67D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00065 0.00598 0.01143 0.01965 0.02183 Eigenvalues --- 0.02358 0.02677 0.02844 0.02853 0.02855 Eigenvalues --- 0.02856 0.02876 0.02914 0.04530 0.04900 Eigenvalues --- 0.05808 0.07171 0.10914 0.12979 0.15376 Eigenvalues --- 0.15810 0.15973 0.15987 0.15998 0.16015 Eigenvalues --- 0.16053 0.16184 0.16443 0.17166 0.21440 Eigenvalues --- 0.21976 0.22330 0.23007 0.25636 0.30504 Eigenvalues --- 0.31906 0.32055 0.32201 0.32337 0.32703 Eigenvalues --- 0.33038 0.33245 0.33262 0.33401 0.34133 Eigenvalues --- 0.37625 0.41246 0.43883 0.50774 0.52668 Eigenvalues --- 0.55614 0.56615 0.57600 0.66663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.58037761D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01558 0.03019 0.10717 -0.21909 0.06614 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00189031 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67127 0.00001 0.00009 -0.00006 0.00003 2.67130 R2 2.81599 -0.00001 -0.00015 -0.00007 -0.00021 2.81578 R3 2.82016 0.00002 0.00004 0.00006 0.00010 2.82027 R4 5.17103 -0.00004 0.00022 0.00009 0.00031 5.17134 R5 2.70797 0.00001 -0.00007 0.00004 -0.00003 2.70794 R6 2.70510 0.00001 -0.00014 0.00007 -0.00007 2.70503 R7 2.60781 0.00002 -0.00003 0.00002 -0.00001 2.60780 R8 2.04754 0.00000 0.00002 -0.00000 0.00002 2.04755 R9 2.65572 0.00002 -0.00008 0.00008 -0.00000 2.65572 R10 2.05008 0.00000 0.00002 -0.00000 0.00002 2.05010 R11 2.65248 0.00001 -0.00004 0.00002 -0.00003 2.65246 R12 2.05295 0.00000 0.00002 -0.00000 0.00001 2.05296 R13 2.61110 0.00003 -0.00004 0.00006 0.00002 2.61112 R14 2.05007 0.00000 0.00002 -0.00001 0.00001 2.05008 R15 2.04694 0.00001 0.00002 -0.00000 0.00001 2.04696 R16 2.06894 -0.00001 0.00010 -0.00002 0.00008 2.06902 R17 2.08358 0.00003 0.00011 0.00001 0.00012 2.08370 R18 2.05796 -0.00001 -0.00011 0.00000 -0.00011 2.05786 R19 2.05790 0.00001 0.00002 0.00001 0.00003 2.05793 R20 2.05259 -0.00001 0.00005 -0.00002 0.00003 2.05262 R21 3.74566 0.00000 0.00024 -0.00020 0.00003 3.74569 A1 2.16145 0.00003 0.00031 0.00006 0.00038 2.16183 A2 2.12198 0.00001 -0.00012 0.00001 -0.00011 2.12186 A3 1.96097 0.00000 -0.00079 0.00018 -0.00062 1.96035 A4 1.99956 -0.00004 -0.00020 -0.00007 -0.00027 1.99929 A5 1.87304 -0.00003 0.00090 -0.00021 0.00069 1.87373 A6 2.11447 0.00001 -0.00026 0.00015 -0.00012 2.11435 A7 2.10617 -0.00001 0.00021 -0.00015 0.00007 2.10624 A8 2.06232 0.00001 0.00005 -0.00001 0.00005 2.06236 A9 2.10540 -0.00000 0.00000 -0.00003 -0.00003 2.10538 A10 2.09630 0.00000 -0.00012 0.00005 -0.00007 2.09623 A11 2.07992 0.00000 0.00009 -0.00001 0.00008 2.07999 A12 2.09092 0.00000 -0.00004 0.00004 0.00000 2.09093 A13 2.09704 -0.00000 0.00000 -0.00002 -0.00001 2.09702 A14 2.09521 -0.00000 0.00003 -0.00002 0.00001 2.09522 A15 2.11114 -0.00000 -0.00000 -0.00000 -0.00000 2.11114 A16 2.08575 -0.00000 0.00003 -0.00002 0.00001 2.08576 A17 2.08626 0.00000 -0.00003 0.00003 -0.00001 2.08626 A18 2.09043 -0.00000 0.00004 -0.00003 0.00001 2.09044 A19 2.09586 0.00000 -0.00003 0.00003 0.00000 2.09586 A20 2.09687 0.00000 -0.00001 -0.00000 -0.00001 2.09686 A21 2.10565 -0.00000 -0.00006 0.00003 -0.00003 2.10562 A22 2.09795 -0.00000 0.00004 -0.00001 0.00003 2.09798 A23 2.07897 0.00000 0.00002 -0.00002 0.00000 2.07898 A24 1.91600 0.00001 -0.00024 -0.00000 -0.00024 1.91576 A25 1.89124 -0.00005 -0.00028 -0.00010 -0.00039 1.89085 A26 2.00010 0.00002 0.00051 -0.00000 0.00051 2.00061 A27 1.85513 0.00001 -0.00044 0.00005 -0.00038 1.85475 A28 1.90222 0.00000 0.00020 0.00004 0.00024 1.90246 A29 1.89353 0.00001 0.00018 0.00001 0.00019 1.89372 A30 1.96182 -0.00000 0.00005 -0.00006 -0.00001 1.96182 A31 2.01817 0.00001 -0.00011 -0.00005 -0.00016 2.01801 A32 1.93402 -0.00000 -0.00000 0.00001 0.00000 1.93403 A33 1.85627 0.00002 -0.00002 0.00004 0.00003 1.85630 A34 1.88148 0.00001 0.00009 -0.00003 0.00006 1.88154 D1 -3.02165 0.00001 0.00049 0.00004 0.00054 -3.02111 D2 0.14331 0.00001 0.00030 0.00034 0.00064 0.14394 D3 0.14229 0.00002 0.00100 -0.00005 0.00096 0.14324 D4 -2.97595 0.00002 0.00081 0.00025 0.00106 -2.97489 D5 -0.72569 -0.00000 0.00135 -0.00001 0.00133 -0.72436 D6 2.43926 -0.00000 0.00115 0.00028 0.00143 2.44069 D7 2.53855 0.00001 -0.00469 -0.00001 -0.00471 2.53384 D8 -1.72554 -0.00000 -0.00550 -0.00001 -0.00551 -1.73105 D9 0.39147 -0.00001 -0.00514 -0.00007 -0.00521 0.38626 D10 -0.62397 0.00000 -0.00517 0.00007 -0.00510 -0.62907 D11 1.39513 -0.00001 -0.00598 0.00007 -0.00590 1.38923 D12 -2.77105 -0.00002 -0.00562 0.00002 -0.00560 -2.77665 D13 0.20801 0.00001 -0.00485 -0.00011 -0.00496 0.20305 D14 2.22711 -0.00000 -0.00566 -0.00010 -0.00576 2.22135 D15 -1.93907 -0.00001 -0.00530 -0.00016 -0.00546 -1.94453 D16 2.70593 -0.00000 0.00109 -0.00029 0.00080 2.70672 D17 0.46120 -0.00000 0.00114 -0.00020 0.00094 0.46215 D18 -0.41527 0.00001 0.00155 -0.00037 0.00117 -0.41409 D19 -2.65999 0.00001 0.00161 -0.00028 0.00132 -2.65867 D20 -3.10958 0.00001 -0.00007 0.00044 0.00037 -3.10921 D21 0.09264 0.00001 0.00039 0.00031 0.00070 0.09334 D22 0.00922 0.00001 0.00012 0.00015 0.00027 0.00949 D23 -3.07174 0.00001 0.00058 0.00002 0.00060 -3.07113 D24 3.08768 -0.00001 0.00006 -0.00045 -0.00040 3.08728 D25 -0.01622 -0.00001 0.00024 -0.00045 -0.00021 -0.01643 D26 -0.03124 -0.00001 -0.00013 -0.00017 -0.00030 -0.03154 D27 -3.13514 -0.00001 0.00006 -0.00017 -0.00011 -3.13524 D28 0.01400 -0.00000 -0.00003 -0.00002 -0.00005 0.01395 D29 -3.12236 -0.00000 0.00002 -0.00002 -0.00001 -3.12236 D30 3.09552 -0.00000 -0.00050 0.00012 -0.00038 3.09514 D31 -0.04084 -0.00000 -0.00045 0.00011 -0.00034 -0.04118 D32 -0.01630 -0.00000 -0.00005 -0.00011 -0.00016 -0.01646 D33 3.13346 -0.00000 0.00006 -0.00014 -0.00008 3.13338 D34 3.12007 -0.00000 -0.00010 -0.00011 -0.00020 3.11986 D35 -0.01337 -0.00000 0.00002 -0.00013 -0.00012 -0.01348 D36 -0.00565 0.00000 0.00004 0.00009 0.00014 -0.00552 D37 -3.14110 0.00000 0.00007 0.00010 0.00017 -3.14092 D38 3.12778 0.00000 -0.00007 0.00012 0.00005 3.12783 D39 -0.00767 0.00000 -0.00004 0.00013 0.00009 -0.00758 D40 0.02954 0.00000 0.00005 0.00005 0.00010 0.02964 D41 3.13384 0.00000 -0.00014 0.00005 -0.00009 3.13375 D42 -3.11820 0.00000 0.00002 0.00004 0.00006 -3.11814 D43 -0.01390 -0.00000 -0.00016 0.00004 -0.00013 -0.01403 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008469 0.001800 NO RMS Displacement 0.001890 0.001200 NO Predicted change in Energy=-1.778402D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293857 -0.035183 0.066589 2 6 0 0.164187 -0.003082 1.473853 3 6 0 0.927297 0.913940 2.267688 4 6 0 0.820641 0.910320 3.643543 5 6 0 -0.031140 -0.011596 4.275631 6 6 0 -0.794268 -0.920808 3.526554 7 6 0 -0.715742 -0.909446 2.147089 8 1 0 -1.303716 -1.620654 1.579816 9 1 0 -1.447712 -1.625984 4.029195 10 1 0 -0.105597 -0.015315 5.359448 11 1 0 1.388497 1.619901 4.235967 12 1 0 1.553316 1.657172 1.788397 13 6 0 -0.570837 -0.854646 -0.828412 14 1 0 -0.741121 -0.320835 -1.769054 15 1 0 -0.024379 -1.775791 -1.090526 16 1 0 -1.532327 -1.133335 -0.399779 17 6 0 1.350763 0.747550 -0.638817 18 1 0 1.610893 0.317167 -1.604759 19 1 0 2.243687 0.960709 -0.058234 20 35 0 0.449921 2.471478 -1.020159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413590 0.000000 3 C 2.479298 1.432983 0.000000 4 C 3.737122 2.443929 1.379987 0.000000 5 C 4.221637 2.808592 2.409783 1.405345 0.000000 6 C 3.733592 2.444267 2.813330 2.444309 1.403619 7 C 2.472268 1.431440 2.457408 2.812720 2.409462 8 H 2.712161 2.186895 3.445976 3.895856 3.387615 9 H 4.611503 3.429549 3.898049 3.424469 2.161864 10 H 5.307949 3.894970 3.389597 2.158483 1.086378 11 H 4.617495 3.429619 2.141311 1.084866 2.163036 12 H 2.723036 2.187478 1.083519 2.129828 3.388454 13 C 1.490047 2.562391 3.867575 5.004967 5.201275 14 H 2.126584 3.381862 4.539116 5.766372 6.094089 15 H 2.114215 3.123154 4.406579 5.508235 5.648723 16 H 2.181372 2.768777 4.166109 5.105040 5.036995 17 C 1.492421 2.536687 2.941901 4.318116 5.161178 18 H 2.156881 3.416631 3.977347 5.340505 6.114192 19 H 2.192993 2.756901 2.673010 3.966201 4.990251 20 Br 2.736554 3.524937 3.669298 4.932014 5.868770 6 7 8 9 10 6 C 0.000000 7 C 1.381745 0.000000 8 H 2.130519 1.083203 0.000000 9 H 1.084855 2.142785 2.453614 0.000000 10 H 2.157240 3.389838 4.277642 2.482962 0.000000 11 H 3.423877 3.897285 4.980397 4.315392 2.483638 12 H 3.895936 3.444534 4.353192 4.980608 4.278039 13 C 4.361196 2.979532 2.631244 4.996021 6.261832 14 H 5.329752 3.960212 3.636065 5.985179 7.163294 15 H 4.758272 3.422088 2.965046 5.316001 6.686407 16 H 4.000749 2.683929 2.051473 4.457093 6.037734 17 C 4.973418 3.844132 4.192491 5.937631 6.219496 18 H 5.800668 4.581940 4.731978 6.698682 7.180325 19 H 5.061618 4.137530 4.683024 6.084775 5.985235 20 Br 5.807599 4.777120 5.155643 6.773933 6.869652 11 12 13 14 15 11 H 0.000000 12 H 2.453397 0.000000 13 C 5.967438 4.203444 0.000000 14 H 6.660481 4.672516 1.094878 0.000000 15 H 6.472903 4.750005 1.102645 1.758129 0.000000 16 H 6.132020 4.700663 1.088971 1.777942 1.778704 17 C 4.952368 2.599963 2.509088 2.606695 2.909005 18 H 5.988377 3.648621 2.595343 2.442542 2.705370 19 H 4.427872 2.090865 3.436602 3.671286 3.701106 20 Br 5.406752 3.125469 3.484511 3.126730 4.274249 16 17 18 19 20 16 H 0.000000 17 C 3.450663 0.000000 18 H 3.665483 1.089009 0.000000 19 H 4.331276 1.086198 1.790618 0.000000 20 Br 4.160391 1.982136 2.516082 2.534821 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184449 -1.000265 0.419486 2 6 0 -1.056943 -0.364697 0.188755 3 6 0 -1.240854 1.027676 0.473211 4 6 0 -2.467942 1.628687 0.279808 5 6 0 -3.553513 0.866539 -0.184585 6 6 0 -3.405466 -0.498646 -0.475274 7 6 0 -2.175246 -1.105781 -0.310455 8 1 0 -2.074748 -2.161536 -0.530934 9 1 0 -4.252938 -1.073370 -0.833596 10 1 0 -4.519320 1.342896 -0.327827 11 1 0 -2.593897 2.687324 0.480699 12 1 0 -0.400083 1.633384 0.789811 13 6 0 0.489034 -2.400406 0.010737 14 1 0 1.539340 -2.478604 -0.288429 15 1 0 0.369346 -3.052784 0.891591 16 1 0 -0.137945 -2.785325 -0.792128 17 6 0 1.297224 -0.306210 1.131763 18 1 0 1.984856 -1.004111 1.607197 19 1 0 0.996666 0.472979 1.826282 20 35 0 2.304693 0.552507 -0.343524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9119118 0.5088842 0.4321507 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 719.9655059544 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.88D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000190 -0.000046 0.000050 Ang= -0.02 deg. 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) = -2920.41595667 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000012853 -0.000006010 0.000029034 2 6 -0.000002070 0.000019837 -0.000029926 3 6 0.000013248 0.000017732 -0.000002020 4 6 0.000021918 0.000020209 0.000001940 5 6 -0.000014382 -0.000009645 0.000023470 6 6 -0.000010744 -0.000017121 0.000023262 7 6 -0.000015325 -0.000025128 -0.000016468 8 1 -0.000001356 0.000005642 0.000003819 9 1 0.000001510 0.000003106 -0.000002816 10 1 0.000005708 -0.000000792 -0.000003611 11 1 -0.000004531 0.000000059 -0.000001647 12 1 -0.000003639 -0.000000916 0.000004310 13 6 -0.000005965 0.000002692 -0.000014492 14 1 -0.000002394 -0.000000068 0.000005504 15 1 -0.000001051 0.000006141 0.000000994 16 1 0.000000958 -0.000000443 -0.000003965 17 6 0.000010149 0.000016673 -0.000018194 18 1 -0.000001004 0.000000971 0.000006161 19 1 -0.000006659 0.000000602 -0.000007066 20 35 0.000002774 -0.000033543 0.000001709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033543 RMS 0.000012356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032239 RMS 0.000008552 Search for a local minimum. Step number 23 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 17 18 19 20 21 22 23 DE= -2.07D-07 DEPred=-1.78D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.66D-02 DXMaxT set to 2.67D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00064 0.00602 0.01136 0.01749 0.02106 Eigenvalues --- 0.02363 0.02658 0.02844 0.02852 0.02855 Eigenvalues --- 0.02857 0.02869 0.02920 0.04528 0.05112 Eigenvalues --- 0.05819 0.07136 0.10684 0.13066 0.15368 Eigenvalues --- 0.15810 0.15969 0.15983 0.15991 0.16009 Eigenvalues --- 0.16043 0.16173 0.16468 0.17049 0.20891 Eigenvalues --- 0.21966 0.22326 0.22826 0.25607 0.30680 Eigenvalues --- 0.31918 0.32110 0.32207 0.32345 0.32708 Eigenvalues --- 0.33034 0.33245 0.33262 0.33400 0.34207 Eigenvalues --- 0.37633 0.41722 0.43881 0.50776 0.52792 Eigenvalues --- 0.56016 0.56476 0.57630 0.66648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.59210001D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.54792 -0.36526 -0.31236 0.15963 -0.02993 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029910 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67130 0.00000 0.00005 -0.00005 -0.00001 2.67129 R2 2.81578 0.00001 -0.00002 0.00003 0.00001 2.81579 R3 2.82027 0.00002 0.00005 -0.00001 0.00004 2.82030 R4 5.17134 -0.00002 -0.00022 -0.00002 -0.00024 5.17110 R5 2.70794 0.00002 -0.00001 0.00002 0.00002 2.70796 R6 2.70503 0.00003 -0.00000 0.00004 0.00003 2.70506 R7 2.60780 0.00001 0.00002 -0.00000 0.00002 2.60782 R8 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R9 2.65572 0.00003 0.00003 0.00002 0.00005 2.65577 R10 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R11 2.65246 0.00001 0.00001 -0.00000 0.00001 2.65247 R12 2.05296 -0.00000 -0.00000 -0.00000 -0.00001 2.05295 R13 2.61112 0.00003 0.00004 0.00001 0.00005 2.61117 R14 2.05008 -0.00000 -0.00001 -0.00000 -0.00001 2.05007 R15 2.04696 -0.00000 -0.00000 -0.00000 -0.00001 2.04695 R16 2.06902 -0.00000 -0.00004 0.00002 -0.00002 2.06900 R17 2.08370 -0.00001 0.00004 -0.00004 0.00001 2.08370 R18 2.05786 -0.00000 -0.00001 0.00001 -0.00001 2.05785 R19 2.05793 -0.00001 0.00001 -0.00002 -0.00001 2.05792 R20 2.05262 -0.00001 -0.00001 -0.00000 -0.00002 2.05260 R21 3.74569 -0.00002 -0.00003 -0.00006 -0.00009 3.74560 A1 2.16183 0.00000 0.00014 -0.00009 0.00005 2.16188 A2 2.12186 0.00002 -0.00005 0.00007 0.00002 2.12188 A3 1.96035 0.00002 0.00015 0.00007 0.00023 1.96057 A4 1.99929 -0.00002 -0.00009 0.00002 -0.00007 1.99922 A5 1.87373 -0.00002 -0.00023 -0.00007 -0.00030 1.87343 A6 2.11435 0.00002 0.00002 0.00002 0.00004 2.11439 A7 2.10624 -0.00001 -0.00004 -0.00002 -0.00006 2.10618 A8 2.06236 -0.00000 0.00001 0.00000 0.00001 2.06238 A9 2.10538 -0.00000 -0.00002 0.00000 -0.00002 2.10535 A10 2.09623 0.00000 0.00002 -0.00001 0.00001 2.09624 A11 2.07999 -0.00000 -0.00001 0.00001 0.00001 2.08000 A12 2.09093 0.00000 0.00002 -0.00001 0.00001 2.09094 A13 2.09702 -0.00000 -0.00003 0.00003 -0.00001 2.09702 A14 2.09522 -0.00000 0.00001 -0.00002 -0.00001 2.09521 A15 2.11114 0.00000 -0.00001 0.00001 0.00000 2.11114 A16 2.08576 -0.00000 0.00001 -0.00003 -0.00002 2.08574 A17 2.08626 0.00000 0.00001 0.00001 0.00002 2.08628 A18 2.09044 -0.00000 -0.00002 0.00000 -0.00002 2.09042 A19 2.09586 0.00000 0.00001 0.00001 0.00002 2.09589 A20 2.09686 0.00000 0.00001 -0.00001 -0.00001 2.09686 A21 2.10562 0.00000 0.00001 -0.00001 -0.00000 2.10562 A22 2.09798 0.00000 0.00001 -0.00000 0.00000 2.09798 A23 2.07898 -0.00000 -0.00002 0.00002 -0.00000 2.07897 A24 1.91576 -0.00000 0.00006 -0.00007 -0.00001 1.91575 A25 1.89085 -0.00000 -0.00015 0.00011 -0.00004 1.89081 A26 2.00061 0.00001 0.00006 -0.00004 0.00002 2.00063 A27 1.85475 0.00000 -0.00001 0.00002 0.00001 1.85476 A28 1.90246 -0.00000 0.00008 -0.00006 0.00002 1.90248 A29 1.89372 -0.00000 -0.00004 0.00004 0.00000 1.89373 A30 1.96182 -0.00000 -0.00000 -0.00002 -0.00002 1.96179 A31 2.01801 0.00001 0.00004 -0.00003 0.00001 2.01802 A32 1.93403 -0.00000 0.00001 -0.00001 0.00001 1.93403 A33 1.85630 -0.00000 0.00003 0.00003 0.00006 1.85635 A34 1.88154 0.00000 0.00003 0.00002 0.00005 1.88159 D1 -3.02111 0.00000 0.00004 0.00007 0.00011 -3.02100 D2 0.14394 0.00001 0.00019 0.00013 0.00031 0.14425 D3 0.14324 0.00000 0.00015 -0.00004 0.00011 0.14335 D4 -2.97489 0.00001 0.00029 0.00002 0.00031 -2.97458 D5 -0.72436 -0.00001 0.00001 -0.00006 -0.00004 -0.72440 D6 2.44069 -0.00000 0.00015 0.00000 0.00016 2.44085 D7 2.53384 -0.00000 -0.00011 -0.00013 -0.00024 2.53360 D8 -1.73105 -0.00000 -0.00017 -0.00009 -0.00026 -1.73131 D9 0.38626 -0.00000 -0.00030 0.00002 -0.00028 0.38598 D10 -0.62907 0.00000 -0.00021 -0.00004 -0.00024 -0.62931 D11 1.38923 0.00000 -0.00027 0.00001 -0.00026 1.38897 D12 -2.77665 0.00000 -0.00040 0.00012 -0.00028 -2.77693 D13 0.20305 -0.00000 -0.00022 -0.00008 -0.00029 0.20276 D14 2.22135 -0.00000 -0.00028 -0.00003 -0.00031 2.22104 D15 -1.94453 -0.00000 -0.00041 0.00008 -0.00033 -1.94486 D16 2.70672 0.00000 -0.00029 -0.00007 -0.00036 2.70636 D17 0.46215 -0.00000 -0.00034 -0.00001 -0.00035 0.46180 D18 -0.41409 -0.00000 -0.00020 -0.00016 -0.00036 -0.41445 D19 -2.65867 -0.00000 -0.00025 -0.00010 -0.00035 -2.65902 D20 -3.10921 0.00001 0.00023 0.00012 0.00035 -3.10887 D21 0.09334 0.00000 0.00038 0.00000 0.00038 0.09372 D22 0.00949 0.00000 0.00009 0.00006 0.00015 0.00964 D23 -3.07113 0.00000 0.00024 -0.00006 0.00018 -3.07096 D24 3.08728 -0.00001 -0.00028 -0.00011 -0.00039 3.08689 D25 -0.01643 -0.00001 -0.00017 -0.00016 -0.00033 -0.01676 D26 -0.03154 -0.00000 -0.00014 -0.00005 -0.00019 -0.03173 D27 -3.13524 -0.00000 -0.00003 -0.00011 -0.00014 -3.13538 D28 0.01395 0.00000 0.00005 -0.00003 0.00001 0.01396 D29 -3.12236 -0.00000 0.00003 -0.00001 0.00002 -3.12234 D30 3.09514 0.00000 -0.00010 0.00008 -0.00002 3.09512 D31 -0.04118 0.00000 -0.00011 0.00010 -0.00001 -0.04119 D32 -0.01646 -0.00000 -0.00013 -0.00000 -0.00014 -0.01659 D33 3.13338 -0.00000 -0.00014 -0.00001 -0.00015 3.13324 D34 3.11986 -0.00000 -0.00012 -0.00002 -0.00014 3.11972 D35 -0.01348 -0.00000 -0.00012 -0.00003 -0.00015 -0.01364 D36 -0.00552 0.00000 0.00008 0.00001 0.00009 -0.00542 D37 -3.14092 0.00000 0.00010 0.00001 0.00011 -3.14081 D38 3.12783 0.00000 0.00009 0.00001 0.00010 3.12793 D39 -0.00758 0.00000 0.00011 0.00002 0.00012 -0.00746 D40 0.02964 0.00000 0.00006 0.00002 0.00007 0.02971 D41 3.13375 0.00000 -0.00005 0.00007 0.00002 3.13377 D42 -3.11814 0.00000 0.00004 0.00002 0.00005 -3.11809 D43 -0.01403 0.00000 -0.00007 0.00007 0.00000 -0.01403 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001372 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-1.567530D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4136 -DE/DX = 0.0 ! ! R2 R(1,13) 1.49 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4924 -DE/DX = 0.0 ! ! R4 R(1,20) 2.7366 -DE/DX = 0.0 ! ! R5 R(2,3) 1.433 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4314 -DE/DX = 0.0 ! ! R7 R(3,4) 1.38 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0835 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4053 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0849 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4036 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3817 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0849 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0832 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R17 R(13,15) 1.1026 -DE/DX = 0.0 ! ! R18 R(13,16) 1.089 -DE/DX = 0.0 ! ! R19 R(17,18) 1.089 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0862 -DE/DX = 0.0 ! ! R21 R(17,20) 1.9821 -DE/DX = 0.0 ! ! A1 A(2,1,13) 123.8639 -DE/DX = 0.0 ! ! A2 A(2,1,17) 121.5737 -DE/DX = 0.0 ! ! A3 A(2,1,20) 112.3198 -DE/DX = 0.0 ! ! A4 A(13,1,17) 114.5509 -DE/DX = 0.0 ! ! A5 A(13,1,20) 107.3567 -DE/DX = 0.0 ! ! A6 A(1,2,3) 121.1432 -DE/DX = 0.0 ! ! A7 A(1,2,7) 120.6789 -DE/DX = 0.0 ! ! A8 A(3,2,7) 118.1648 -DE/DX = 0.0 ! ! A9 A(2,3,4) 120.6291 -DE/DX = 0.0 ! ! A10 A(2,3,12) 120.1053 -DE/DX = 0.0 ! ! A11 A(4,3,12) 119.1748 -DE/DX = 0.0 ! ! A12 A(3,4,5) 119.8012 -DE/DX = 0.0 ! ! A13 A(3,4,11) 120.1507 -DE/DX = 0.0 ! ! A14 A(5,4,11) 120.0474 -DE/DX = 0.0 ! ! A15 A(4,5,6) 120.9595 -DE/DX = 0.0 ! ! A16 A(4,5,10) 119.5051 -DE/DX = 0.0 ! ! A17 A(6,5,10) 119.5338 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.7734 -DE/DX = 0.0 ! ! A19 A(5,6,9) 120.0842 -DE/DX = 0.0 ! ! A20 A(7,6,9) 120.1415 -DE/DX = 0.0 ! ! A21 A(2,7,6) 120.643 -DE/DX = 0.0 ! ! A22 A(2,7,8) 120.2055 -DE/DX = 0.0 ! ! A23 A(6,7,8) 119.1166 -DE/DX = 0.0 ! ! A24 A(1,13,14) 109.7648 -DE/DX = 0.0 ! ! A25 A(1,13,15) 108.3378 -DE/DX = 0.0 ! ! A26 A(1,13,16) 114.6263 -DE/DX = 0.0 ! ! A27 A(14,13,15) 106.2692 -DE/DX = 0.0 ! ! A28 A(14,13,16) 109.003 -DE/DX = 0.0 ! ! A29 A(15,13,16) 108.5024 -DE/DX = 0.0 ! ! A30 A(1,17,18) 112.4038 -DE/DX = 0.0 ! ! A31 A(1,17,19) 115.6234 -DE/DX = 0.0 ! ! A32 A(18,17,19) 110.8116 -DE/DX = 0.0 ! ! A33 A(18,17,20) 106.3579 -DE/DX = 0.0 ! ! A34 A(19,17,20) 107.8043 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -173.0968 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 8.2473 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 8.2073 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) -170.4486 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -41.5026 -DE/DX = 0.0 ! ! D6 D(20,1,2,7) 139.8415 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 145.1784 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -99.1816 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 22.131 -DE/DX = 0.0 ! ! D10 D(17,1,13,14) -36.043 -DE/DX = 0.0 ! ! D11 D(17,1,13,15) 79.5969 -DE/DX = 0.0 ! ! D12 D(17,1,13,16) -159.0904 -DE/DX = 0.0 ! ! D13 D(20,1,13,14) 11.6339 -DE/DX = 0.0 ! ! D14 D(20,1,13,15) 127.2738 -DE/DX = 0.0 ! ! D15 D(20,1,13,16) -111.4135 -DE/DX = 0.0 ! ! D16 D(2,1,17,18) 155.0838 -DE/DX = 0.0 ! ! D17 D(2,1,17,19) 26.4791 -DE/DX = 0.0 ! ! D18 D(13,1,17,18) -23.7257 -DE/DX = 0.0 ! ! D19 D(13,1,17,19) -152.3304 -DE/DX = 0.0 ! ! D20 D(1,2,3,4) -178.1448 -DE/DX = 0.0 ! ! D21 D(1,2,3,12) 5.3482 -DE/DX = 0.0 ! ! D22 D(7,2,3,4) 0.5439 -DE/DX = 0.0 ! ! D23 D(7,2,3,12) -175.963 -DE/DX = 0.0 ! ! D24 D(1,2,7,6) 176.888 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) -0.9412 -DE/DX = 0.0 ! ! D26 D(3,2,7,6) -1.8071 -DE/DX = 0.0 ! ! D27 D(3,2,7,8) -179.6363 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 0.7993 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) -178.8983 -DE/DX = 0.0 ! ! D30 D(12,3,4,5) 177.3384 -DE/DX = 0.0 ! ! D31 D(12,3,4,11) -2.3592 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -0.9429 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 179.5296 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 178.755 -DE/DX = 0.0 ! ! D35 D(11,4,5,10) -0.7725 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -0.316 -DE/DX = 0.0 ! ! D37 D(4,5,6,9) -179.9616 -DE/DX = 0.0 ! ! D38 D(10,5,6,7) 179.2113 -DE/DX = 0.0 ! ! D39 D(10,5,6,9) -0.4343 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) 1.6982 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) 179.5507 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) -178.6564 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) -0.8039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293857 -0.035183 0.066589 2 6 0 0.164187 -0.003082 1.473853 3 6 0 0.927297 0.913940 2.267688 4 6 0 0.820641 0.910320 3.643543 5 6 0 -0.031140 -0.011596 4.275631 6 6 0 -0.794268 -0.920808 3.526554 7 6 0 -0.715742 -0.909446 2.147089 8 1 0 -1.303716 -1.620654 1.579816 9 1 0 -1.447712 -1.625984 4.029195 10 1 0 -0.105597 -0.015315 5.359448 11 1 0 1.388497 1.619901 4.235967 12 1 0 1.553316 1.657172 1.788397 13 6 0 -0.570837 -0.854646 -0.828412 14 1 0 -0.741121 -0.320835 -1.769054 15 1 0 -0.024379 -1.775791 -1.090526 16 1 0 -1.532327 -1.133335 -0.399779 17 6 0 1.350763 0.747550 -0.638817 18 1 0 1.610893 0.317167 -1.604759 19 1 0 2.243687 0.960709 -0.058234 20 35 0 0.449921 2.471478 -1.020159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413590 0.000000 3 C 2.479298 1.432983 0.000000 4 C 3.737122 2.443929 1.379987 0.000000 5 C 4.221637 2.808592 2.409783 1.405345 0.000000 6 C 3.733592 2.444267 2.813330 2.444309 1.403619 7 C 2.472268 1.431440 2.457408 2.812720 2.409462 8 H 2.712161 2.186895 3.445976 3.895856 3.387615 9 H 4.611503 3.429549 3.898049 3.424469 2.161864 10 H 5.307949 3.894970 3.389597 2.158483 1.086378 11 H 4.617495 3.429619 2.141311 1.084866 2.163036 12 H 2.723036 2.187478 1.083519 2.129828 3.388454 13 C 1.490047 2.562391 3.867575 5.004967 5.201275 14 H 2.126584 3.381862 4.539116 5.766372 6.094089 15 H 2.114215 3.123154 4.406579 5.508235 5.648723 16 H 2.181372 2.768777 4.166109 5.105040 5.036995 17 C 1.492421 2.536687 2.941901 4.318116 5.161178 18 H 2.156881 3.416631 3.977347 5.340505 6.114192 19 H 2.192993 2.756901 2.673010 3.966201 4.990251 20 Br 2.736554 3.524937 3.669298 4.932014 5.868770 6 7 8 9 10 6 C 0.000000 7 C 1.381745 0.000000 8 H 2.130519 1.083203 0.000000 9 H 1.084855 2.142785 2.453614 0.000000 10 H 2.157240 3.389838 4.277642 2.482962 0.000000 11 H 3.423877 3.897285 4.980397 4.315392 2.483638 12 H 3.895936 3.444534 4.353192 4.980608 4.278039 13 C 4.361196 2.979532 2.631244 4.996021 6.261832 14 H 5.329752 3.960212 3.636065 5.985179 7.163294 15 H 4.758272 3.422088 2.965046 5.316001 6.686407 16 H 4.000749 2.683929 2.051473 4.457093 6.037734 17 C 4.973418 3.844132 4.192491 5.937631 6.219496 18 H 5.800668 4.581940 4.731978 6.698682 7.180325 19 H 5.061618 4.137530 4.683024 6.084775 5.985235 20 Br 5.807599 4.777120 5.155643 6.773933 6.869652 11 12 13 14 15 11 H 0.000000 12 H 2.453397 0.000000 13 C 5.967438 4.203444 0.000000 14 H 6.660481 4.672516 1.094878 0.000000 15 H 6.472903 4.750005 1.102645 1.758129 0.000000 16 H 6.132020 4.700663 1.088971 1.777942 1.778704 17 C 4.952368 2.599963 2.509088 2.606695 2.909005 18 H 5.988377 3.648621 2.595343 2.442542 2.705370 19 H 4.427872 2.090865 3.436602 3.671286 3.701106 20 Br 5.406752 3.125469 3.484511 3.126730 4.274249 16 17 18 19 20 16 H 0.000000 17 C 3.450663 0.000000 18 H 3.665483 1.089009 0.000000 19 H 4.331276 1.086198 1.790618 0.000000 20 Br 4.160391 1.982136 2.516082 2.534821 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184449 -1.000265 0.419486 2 6 0 -1.056943 -0.364697 0.188755 3 6 0 -1.240854 1.027676 0.473211 4 6 0 -2.467942 1.628687 0.279808 5 6 0 -3.553513 0.866539 -0.184585 6 6 0 -3.405466 -0.498646 -0.475274 7 6 0 -2.175246 -1.105781 -0.310455 8 1 0 -2.074748 -2.161536 -0.530934 9 1 0 -4.252938 -1.073370 -0.833596 10 1 0 -4.519320 1.342896 -0.327827 11 1 0 -2.593897 2.687324 0.480699 12 1 0 -0.400083 1.633384 0.789811 13 6 0 0.489034 -2.400406 0.010737 14 1 0 1.539340 -2.478604 -0.288429 15 1 0 0.369346 -3.052784 0.891591 16 1 0 -0.137945 -2.785325 -0.792128 17 6 0 1.297224 -0.306210 1.131763 18 1 0 1.984856 -1.004111 1.607197 19 1 0 0.996666 0.472979 1.826282 20 35 0 2.304693 0.552507 -0.343524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9119118 0.5088842 0.4321507 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.06615 -62.02814 -56.54915 -56.54479 -56.54454 Alpha occ. eigenvalues -- -10.45550 -10.41580 -10.39490 -10.38648 -10.38578 Alpha occ. eigenvalues -- -10.38561 -10.36689 -10.36680 -10.36396 -8.73921 Alpha occ. eigenvalues -- -6.69435 -6.67988 -6.67892 -2.80965 -2.80588 Alpha occ. eigenvalues -- -2.80511 -2.79358 -2.79356 -1.05621 -1.01271 Alpha occ. eigenvalues -- -0.94823 -0.93057 -0.91140 -0.85366 -0.81276 Alpha occ. eigenvalues -- -0.78056 -0.73414 -0.69705 -0.64977 -0.64905 Alpha occ. eigenvalues -- -0.62347 -0.61261 -0.60605 -0.59205 -0.57133 Alpha occ. eigenvalues -- -0.55988 -0.55177 -0.54034 -0.53178 -0.51491 Alpha occ. eigenvalues -- -0.45746 -0.43569 -0.43256 -0.42679 Alpha virt. eigenvalues -- -0.30029 -0.17696 -0.17354 -0.13430 -0.07080 Alpha virt. eigenvalues -- -0.03820 -0.03465 -0.02781 -0.02126 -0.01482 Alpha virt. eigenvalues -- 0.01356 0.01533 0.01919 0.04050 0.05017 Alpha virt. eigenvalues -- 0.06751 0.07437 0.10221 0.13436 0.13762 Alpha virt. eigenvalues -- 0.16145 0.19005 0.21585 0.27048 0.28041 Alpha virt. eigenvalues -- 0.29127 0.30091 0.32094 0.32149 0.33251 Alpha virt. eigenvalues -- 0.34796 0.35275 0.37043 0.37580 0.38366 Alpha virt. eigenvalues -- 0.39084 0.39567 0.41415 0.41857 0.42432 Alpha virt. eigenvalues -- 0.43115 0.44359 0.45099 0.46723 0.48627 Alpha virt. eigenvalues -- 0.52039 0.54229 0.54828 0.57764 0.59040 Alpha virt. eigenvalues -- 0.62175 0.63358 0.64955 0.66613 0.67975 Alpha virt. eigenvalues -- 0.69300 0.71322 0.72291 0.75118 0.76037 Alpha virt. eigenvalues -- 0.76958 0.77393 0.80776 0.81684 0.82269 Alpha virt. eigenvalues -- 0.85045 0.86791 0.92198 0.93214 0.97401 Alpha virt. eigenvalues -- 1.00206 1.02035 1.06916 1.09302 1.11413 Alpha virt. eigenvalues -- 1.20863 1.23890 1.24399 1.25037 1.29129 Alpha virt. eigenvalues -- 1.30522 1.31033 1.31337 1.33748 1.38915 Alpha virt. eigenvalues -- 1.44430 1.57908 1.59419 1.60782 1.63346 Alpha virt. eigenvalues -- 1.64672 1.69972 1.73215 1.73872 1.76481 Alpha virt. eigenvalues -- 1.78915 1.83082 1.86565 1.88885 1.92122 Alpha virt. eigenvalues -- 1.94052 1.95267 1.97041 1.99486 2.00509 Alpha virt. eigenvalues -- 2.04909 2.07846 2.10907 2.13629 2.16546 Alpha virt. eigenvalues -- 2.18682 2.27670 2.29227 2.37690 2.38754 Alpha virt. eigenvalues -- 2.41986 2.45208 2.46304 2.56132 2.58131 Alpha virt. eigenvalues -- 2.58991 2.69188 2.73936 2.96976 3.21511 Alpha virt. eigenvalues -- 3.89157 3.92084 3.94172 3.97376 4.08571 Alpha virt. eigenvalues -- 4.12287 4.14388 4.29532 4.53831 8.47782 Alpha virt. eigenvalues -- 73.13280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935830 0.474056 -0.052266 0.006997 0.000188 0.006823 2 C 0.474056 4.679850 0.467625 -0.016043 -0.029838 -0.016792 3 C -0.052266 0.467625 4.994723 0.531858 -0.032841 -0.038105 4 C 0.006997 -0.016043 0.531858 4.847726 0.516058 -0.028267 5 C 0.000188 -0.029838 -0.032841 0.516058 4.839983 0.518540 6 C 0.006823 -0.016792 -0.038105 -0.028267 0.518540 4.849342 7 C -0.048826 0.471509 -0.065253 -0.038090 -0.032804 0.527211 8 H -0.011668 -0.040351 0.004539 0.000105 0.004363 -0.033804 9 H -0.000166 0.002941 0.000525 0.003761 -0.034799 0.366389 10 H 0.000004 0.000506 0.004439 -0.035940 0.363654 -0.035941 11 H -0.000169 0.002922 -0.031905 0.365925 -0.034828 0.003734 12 H -0.014050 -0.037564 0.357338 -0.033337 0.004339 0.000104 13 C 0.365004 -0.037347 0.006265 -0.000162 -0.000009 0.000574 14 H -0.027742 0.002476 -0.000099 0.000002 0.000000 -0.000004 15 H -0.020545 -0.002197 -0.000159 0.000005 0.000001 -0.000007 16 H -0.023691 -0.008796 -0.000150 0.000001 -0.000002 0.000265 17 C 0.323670 -0.039005 -0.013187 0.000404 -0.000008 -0.000180 18 H -0.033875 0.003544 0.000153 -0.000003 0.000000 0.000002 19 H -0.025307 -0.008848 0.005889 0.000223 -0.000008 0.000007 20 Br -0.016011 -0.007824 -0.003472 -0.000075 0.000013 0.000011 7 8 9 10 11 12 1 C -0.048826 -0.011668 -0.000166 0.000004 -0.000169 -0.014050 2 C 0.471509 -0.040351 0.002941 0.000506 0.002922 -0.037564 3 C -0.065253 0.004539 0.000525 0.004439 -0.031905 0.357338 4 C -0.038090 0.000105 0.003761 -0.035940 0.365925 -0.033337 5 C -0.032804 0.004363 -0.034799 0.363654 -0.034828 0.004339 6 C 0.527211 -0.033804 0.366389 -0.035941 0.003734 0.000104 7 C 4.989156 0.360208 -0.032545 0.004372 0.000550 0.004543 8 H 0.360208 0.517049 -0.004373 -0.000139 0.000012 -0.000095 9 H -0.032545 -0.004373 0.496097 -0.004154 -0.000120 0.000012 10 H 0.004372 -0.000139 -0.004154 0.492679 -0.004142 -0.000137 11 H 0.000550 0.000012 -0.000120 -0.004142 0.495723 -0.004362 12 H 0.004543 -0.000095 0.000012 -0.000137 -0.004362 0.515841 13 C -0.014541 0.005059 0.000000 -0.000000 0.000001 -0.000003 14 H 0.000128 0.000003 -0.000000 -0.000000 -0.000000 -0.000010 15 H -0.000109 -0.000310 -0.000000 0.000000 -0.000000 -0.000009 16 H 0.003379 0.004119 0.000004 -0.000000 0.000000 0.000003 17 C 0.006496 0.000051 0.000002 -0.000000 0.000002 0.004399 18 H -0.000087 -0.000005 -0.000000 -0.000000 -0.000000 0.000228 19 H -0.000257 -0.000004 0.000000 -0.000000 0.000008 -0.000519 20 Br -0.000722 -0.000014 -0.000000 0.000000 -0.000007 0.006110 13 14 15 16 17 18 1 C 0.365004 -0.027742 -0.020545 -0.023691 0.323670 -0.033875 2 C -0.037347 0.002476 -0.002197 -0.008796 -0.039005 0.003544 3 C 0.006265 -0.000099 -0.000159 -0.000150 -0.013187 0.000153 4 C -0.000162 0.000002 0.000005 0.000001 0.000404 -0.000003 5 C -0.000009 0.000000 0.000001 -0.000002 -0.000008 0.000000 6 C 0.000574 -0.000004 -0.000007 0.000265 -0.000180 0.000002 7 C -0.014541 0.000128 -0.000109 0.003379 0.006496 -0.000087 8 H 0.005059 0.000003 -0.000310 0.004119 0.000051 -0.000005 9 H 0.000000 -0.000000 -0.000000 0.000004 0.000002 -0.000000 10 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 H 0.000001 -0.000000 -0.000000 0.000000 0.000002 -0.000000 12 H -0.000003 -0.000010 -0.000009 0.000003 0.004399 0.000228 13 C 5.203681 0.367337 0.350992 0.369705 -0.070439 -0.002111 14 H 0.367337 0.462095 -0.018817 -0.022853 -0.004602 0.000909 15 H 0.350992 -0.018817 0.472605 -0.019868 -0.001406 0.000830 16 H 0.369705 -0.022853 -0.019868 0.476541 0.004316 0.000158 17 C -0.070439 -0.004602 -0.001406 0.004316 5.227190 0.368607 18 H -0.002111 0.000909 0.000830 0.000158 0.368607 0.469878 19 H 0.003943 0.000366 -0.000110 -0.000117 0.358593 -0.027859 20 Br -0.005387 0.005095 0.000744 -0.000752 0.227286 -0.031172 19 20 1 C -0.025307 -0.016011 2 C -0.008848 -0.007824 3 C 0.005889 -0.003472 4 C 0.000223 -0.000075 5 C -0.000008 0.000013 6 C 0.000007 0.000011 7 C -0.000257 -0.000722 8 H -0.000004 -0.000014 9 H 0.000000 -0.000000 10 H -0.000000 0.000000 11 H 0.000008 -0.000007 12 H -0.000519 0.006110 13 C 0.003943 -0.005387 14 H 0.000366 0.005095 15 H -0.000110 0.000744 16 H -0.000117 -0.000752 17 C 0.358593 0.227286 18 H -0.027859 -0.031172 19 H 0.486951 -0.033605 20 Br -0.033605 34.836242 Mulliken charges: 1 1 C 0.161745 2 C 0.139175 3 C -0.135916 4 C -0.121149 5 C -0.082002 6 C -0.119902 7 C -0.134319 8 H 0.195255 9 H 0.206428 10 H 0.214800 11 H 0.206656 12 H 0.197169 13 C -0.542562 14 H 0.235713 15 H 0.238360 16 H 0.217741 17 C -0.392190 18 H 0.250804 19 H 0.240654 20 Br 0.023541 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161745 2 C 0.139175 3 C 0.061253 4 C 0.085508 5 C 0.132798 6 C 0.086526 7 C 0.060936 13 C 0.149252 17 C 0.099268 20 Br 0.023541 Electronic spatial extent (au): = 2393.6033 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6855 Y= -2.1578 Z= 1.6234 Tot= 5.4079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1126 YY= -51.6586 ZZ= -66.1595 XY= -4.9371 XZ= 4.7251 YZ= 0.8380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.1976 YY= 0.6517 ZZ= -13.8493 XY= -4.9371 XZ= 4.7251 YZ= 0.8380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.6985 YYY= 1.7433 ZZZ= -5.7046 XYY= 8.7122 XXY= 17.2201 XXZ= -17.9458 XZZ= 33.5589 YZZ= 3.2997 YYZ= -0.5752 XYZ= -8.9317 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1567.2010 YYYY= -548.8852 ZZZZ= -177.1850 XXXY= -11.2656 XXXZ= 31.6350 YYYX= 6.5015 YYYZ= 0.4000 ZZZX= -17.4624 ZZZY= -8.4624 XXYY= -368.7387 XXZZ= -360.7404 YYZZ= -128.9808 XXYZ= 0.1309 YYXZ= -4.3849 ZZXY= 16.6763 N-N= 7.199655059544D+02 E-N=-8.363143009174D+03 KE= 2.901238087676D+03 B after Tr= -0.467049 -0.997999 0.295247 Rot= 0.974199 0.057218 -0.048091 -0.212954 Ang= 26.09 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 H,5,B9,6,A8,7,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,4,A10,5,D9,0 C,1,B12,2,A11,3,D10,0 H,13,B13,1,A12,2,D11,0 H,13,B14,1,A13,2,D12,0 H,13,B15,1,A14,2,D13,0 C,1,B16,2,A15,3,D14,0 H,17,B17,1,A16,2,D15,0 H,17,B18,1,A17,2,D16,0 Br,1,B19,2,A18,3,D17,0 Variables: B1=1.41358993 B2=1.43298277 B3=1.37998728 B4=1.40534511 B5=1.40361936 B6=1.43143951 B7=1.08320335 B8=1.08485516 B9=1.08637818 B10=1.08486557 B11=1.08351938 B12=1.49004714 B13=1.0948777 B14=1.10264546 B15=1.08897123 B16=1.49242064 B17=1.08900897 B18=1.08619835 B19=2.73655368 A1=121.14315159 A2=120.62911097 A3=119.80120646 A4=120.95945518 A5=118.16480349 A6=120.20545855 A7=120.14149687 A8=119.53381368 A9=120.15065464 A10=119.17477142 A11=123.86385346 A12=109.76479839 A13=108.33784498 A14=114.62631169 A15=121.57372396 A16=112.40382255 A17=115.62343739 A18=112.31976706 D1=-178.14484877 D2=0.79927214 D3=-0.94289286 D4=0.54390077 D5=-179.63626016 D6=-178.65642706 D7=179.21129684 D8=-178.89827103 D9=177.33838915 D10=-173.09680902 D11=145.17842996 D12=-99.18163399 D13=22.13101616 D14=8.20728478 D15=155.08378866 D16=26.47912401 D17=-41.50262927 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-15\FOpt\RB3LYP\6-31G(d)\C9H10Br1(1+)\BESSELMAN\14-O ct-2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H10Br(+1) R -bromonium alpha-methylstyrene\\1,1\C,0.2938567652,-0.0351834991,0.066 5885659\C,0.164187438,-0.0030821172,1.4738525298\C,0.9272969699,0.9139 39562,2.2676879637\C,0.820641411,0.9103198633,3.6435427471\C,-0.031139 5313,-0.011595747,4.2756311294\C,-0.7942676257,-0.9208076673,3.5265540 369\C,-0.7157424682,-0.9094456261,2.1470892075\H,-1.3037161897,-1.6206 54278,1.5798162186\H,-1.4477118942,-1.6259835283,4.0291953737\H,-0.105 5967016,-0.0153149124,5.3594483896\H,1.3884974435,1.6199013045,4.23596 74348\H,1.5533163852,1.6571715565,1.7883966834\C,-0.5708365657,-0.8546 464259,-0.8284122401\H,-0.7411212552,-0.3208354124,-1.7690535663\H,-0. 0243792511,-1.7757913375,-1.0905256956\H,-1.5323272564,-1.1333350802,- 0.399778811\C,1.3507626631,0.7475501399,-0.6388172251\H,1.6108926319,0 .3171670954,-1.604758929\H,2.2436869011,0.9607089748,-0.0582343583\Br, 0.4499206792,2.4714777715,-1.0201585805\\Version=ES64L-G16RevC.01\Stat e=1-A\HF=-2920.4159567\RMSD=4.880e-09\RMSF=1.236e-05\Dipole=0.030817,- 1.7693413,1.181217\Quadrupole=-7.5359666,-3.5541489,11.0901155,5.07187 51,-1.9651478,-1.2947819\PG=C01 [X(C9H10Br1)]\\@ The archive entry for this job was punched. MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 1 hours 43 minutes 56.5 seconds. Elapsed time: 0 days 0 hours 8 minutes 45.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 14 15:33:56 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/533285/Gau-13367.chk" ------------------------------------------- C9H10Br(+1) R-bromonium alpha-methylstyrene ------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.2938567652,-0.0351834991,0.0665885659 C,0,0.164187438,-0.0030821172,1.4738525298 C,0,0.9272969699,0.913939562,2.2676879637 C,0,0.820641411,0.9103198633,3.6435427471 C,0,-0.0311395313,-0.011595747,4.2756311294 C,0,-0.7942676257,-0.9208076673,3.5265540369 C,0,-0.7157424682,-0.9094456261,2.1470892075 H,0,-1.3037161897,-1.620654278,1.5798162186 H,0,-1.4477118942,-1.6259835283,4.0291953737 H,0,-0.1055967016,-0.0153149124,5.3594483896 H,0,1.3884974435,1.6199013045,4.2359674348 H,0,1.5533163852,1.6571715565,1.7883966834 C,0,-0.5708365657,-0.8546464259,-0.8284122401 H,0,-0.7411212552,-0.3208354124,-1.7690535663 H,0,-0.0243792511,-1.7757913375,-1.0905256956 H,0,-1.5323272564,-1.1333350802,-0.399778811 C,0,1.3507626631,0.7475501399,-0.6388172251 H,0,1.6108926319,0.3171670954,-1.604758929 H,0,2.2436869011,0.9607089748,-0.0582343583 Br,0,0.4499206792,2.4714777715,-1.0201585805 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4136 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.49 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.4924 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.7366 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.433 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4314 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.38 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0835 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4053 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0849 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4036 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0864 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3817 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0849 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0832 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.1026 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.089 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.089 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0862 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.9821 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 123.8639 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 121.5737 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 112.3198 calculate D2E/DX2 analytically ! ! A4 A(13,1,17) 114.5509 calculate D2E/DX2 analytically ! ! A5 A(13,1,20) 107.3567 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 121.1432 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 120.6789 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 118.1648 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 120.6291 calculate D2E/DX2 analytically ! ! A10 A(2,3,12) 120.1053 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 119.1748 calculate D2E/DX2 analytically ! ! A12 A(3,4,5) 119.8012 calculate D2E/DX2 analytically ! ! A13 A(3,4,11) 120.1507 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 120.0474 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 120.9595 calculate D2E/DX2 analytically ! ! A16 A(4,5,10) 119.5051 calculate D2E/DX2 analytically ! ! A17 A(6,5,10) 119.5338 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.7734 calculate D2E/DX2 analytically ! ! A19 A(5,6,9) 120.0842 calculate D2E/DX2 analytically ! ! A20 A(7,6,9) 120.1415 calculate D2E/DX2 analytically ! ! A21 A(2,7,6) 120.643 calculate D2E/DX2 analytically ! ! A22 A(2,7,8) 120.2055 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 119.1166 calculate D2E/DX2 analytically ! ! A24 A(1,13,14) 109.7648 calculate D2E/DX2 analytically ! ! A25 A(1,13,15) 108.3378 calculate D2E/DX2 analytically ! ! A26 A(1,13,16) 114.6263 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 106.2692 calculate D2E/DX2 analytically ! ! A28 A(14,13,16) 109.003 calculate D2E/DX2 analytically ! ! A29 A(15,13,16) 108.5024 calculate D2E/DX2 analytically ! ! A30 A(1,17,18) 112.4038 calculate D2E/DX2 analytically ! ! A31 A(1,17,19) 115.6234 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 110.8116 calculate D2E/DX2 analytically ! ! A33 A(18,17,20) 106.3579 calculate D2E/DX2 analytically ! ! A34 A(19,17,20) 107.8043 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -173.0968 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 8.2473 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 8.2073 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,7) -170.4486 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -41.5026 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,7) 139.8415 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 145.1784 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -99.1816 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 22.131 calculate D2E/DX2 analytically ! ! D10 D(17,1,13,14) -36.043 calculate D2E/DX2 analytically ! ! D11 D(17,1,13,15) 79.5969 calculate D2E/DX2 analytically ! ! D12 D(17,1,13,16) -159.0904 calculate D2E/DX2 analytically ! ! D13 D(20,1,13,14) 11.6339 calculate D2E/DX2 analytically ! ! D14 D(20,1,13,15) 127.2738 calculate D2E/DX2 analytically ! ! D15 D(20,1,13,16) -111.4135 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,18) 155.0838 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,19) 26.4791 calculate D2E/DX2 analytically ! ! D18 D(13,1,17,18) -23.7257 calculate D2E/DX2 analytically ! ! D19 D(13,1,17,19) -152.3304 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,4) -178.1448 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,12) 5.3482 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,4) 0.5439 calculate D2E/DX2 analytically ! ! D23 D(7,2,3,12) -175.963 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,6) 176.888 calculate D2E/DX2 analytically ! ! D25 D(1,2,7,8) -0.9412 calculate D2E/DX2 analytically ! ! D26 D(3,2,7,6) -1.8071 calculate D2E/DX2 analytically ! ! D27 D(3,2,7,8) -179.6363 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 0.7993 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,11) -178.8983 calculate D2E/DX2 analytically ! ! D30 D(12,3,4,5) 177.3384 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,11) -2.3592 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) -0.9429 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,10) 179.5296 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 178.755 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,10) -0.7725 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) -0.316 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,9) -179.9616 calculate D2E/DX2 analytically ! ! D38 D(10,5,6,7) 179.2113 calculate D2E/DX2 analytically ! ! D39 D(10,5,6,9) -0.4343 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,2) 1.6982 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,8) 179.5507 calculate D2E/DX2 analytically ! ! D42 D(9,6,7,2) -178.6564 calculate D2E/DX2 analytically ! ! D43 D(9,6,7,8) -0.8039 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 0.293857 -0.035183 0.066589 2 6 0 0.164187 -0.003082 1.473853 3 6 0 0.927297 0.913940 2.267688 4 6 0 0.820641 0.910320 3.643543 5 6 0 -0.031140 -0.011596 4.275631 6 6 0 -0.794268 -0.920808 3.526554 7 6 0 -0.715742 -0.909446 2.147089 8 1 0 -1.303716 -1.620654 1.579816 9 1 0 -1.447712 -1.625984 4.029195 10 1 0 -0.105597 -0.015315 5.359448 11 1 0 1.388497 1.619901 4.235967 12 1 0 1.553316 1.657172 1.788397 13 6 0 -0.570837 -0.854646 -0.828412 14 1 0 -0.741121 -0.320835 -1.769054 15 1 0 -0.024379 -1.775791 -1.090526 16 1 0 -1.532327 -1.133335 -0.399779 17 6 0 1.350763 0.747550 -0.638817 18 1 0 1.610893 0.317167 -1.604759 19 1 0 2.243687 0.960709 -0.058234 20 35 0 0.449921 2.471478 -1.020159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413590 0.000000 3 C 2.479298 1.432983 0.000000 4 C 3.737122 2.443929 1.379987 0.000000 5 C 4.221637 2.808592 2.409783 1.405345 0.000000 6 C 3.733592 2.444267 2.813330 2.444309 1.403619 7 C 2.472268 1.431440 2.457408 2.812720 2.409462 8 H 2.712161 2.186895 3.445976 3.895856 3.387615 9 H 4.611503 3.429549 3.898049 3.424469 2.161864 10 H 5.307949 3.894970 3.389597 2.158483 1.086378 11 H 4.617495 3.429619 2.141311 1.084866 2.163036 12 H 2.723036 2.187478 1.083519 2.129828 3.388454 13 C 1.490047 2.562391 3.867575 5.004967 5.201275 14 H 2.126584 3.381862 4.539116 5.766372 6.094089 15 H 2.114215 3.123154 4.406579 5.508235 5.648723 16 H 2.181372 2.768777 4.166109 5.105040 5.036995 17 C 1.492421 2.536687 2.941901 4.318116 5.161178 18 H 2.156881 3.416631 3.977347 5.340505 6.114192 19 H 2.192993 2.756901 2.673010 3.966201 4.990251 20 Br 2.736554 3.524937 3.669298 4.932014 5.868770 6 7 8 9 10 6 C 0.000000 7 C 1.381745 0.000000 8 H 2.130519 1.083203 0.000000 9 H 1.084855 2.142785 2.453614 0.000000 10 H 2.157240 3.389838 4.277642 2.482962 0.000000 11 H 3.423877 3.897285 4.980397 4.315392 2.483638 12 H 3.895936 3.444534 4.353192 4.980608 4.278039 13 C 4.361196 2.979532 2.631244 4.996021 6.261832 14 H 5.329752 3.960212 3.636065 5.985179 7.163294 15 H 4.758272 3.422088 2.965046 5.316001 6.686407 16 H 4.000749 2.683929 2.051473 4.457093 6.037734 17 C 4.973418 3.844132 4.192491 5.937631 6.219496 18 H 5.800668 4.581940 4.731978 6.698682 7.180325 19 H 5.061618 4.137530 4.683024 6.084775 5.985235 20 Br 5.807599 4.777120 5.155643 6.773933 6.869652 11 12 13 14 15 11 H 0.000000 12 H 2.453397 0.000000 13 C 5.967438 4.203444 0.000000 14 H 6.660481 4.672516 1.094878 0.000000 15 H 6.472903 4.750005 1.102645 1.758129 0.000000 16 H 6.132020 4.700663 1.088971 1.777942 1.778704 17 C 4.952368 2.599963 2.509088 2.606695 2.909005 18 H 5.988377 3.648621 2.595343 2.442542 2.705370 19 H 4.427872 2.090865 3.436602 3.671286 3.701106 20 Br 5.406752 3.125469 3.484511 3.126730 4.274249 16 17 18 19 20 16 H 0.000000 17 C 3.450663 0.000000 18 H 3.665483 1.089009 0.000000 19 H 4.331276 1.086198 1.790618 0.000000 20 Br 4.160391 1.982136 2.516082 2.534821 0.000000 Stoichiometry C9H10Br(1+) Framework group C1[X(C9H10Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184449 -1.000265 0.419486 2 6 0 -1.056943 -0.364697 0.188755 3 6 0 -1.240854 1.027676 0.473211 4 6 0 -2.467942 1.628687 0.279808 5 6 0 -3.553513 0.866539 -0.184585 6 6 0 -3.405466 -0.498646 -0.475274 7 6 0 -2.175246 -1.105781 -0.310455 8 1 0 -2.074748 -2.161536 -0.530934 9 1 0 -4.252938 -1.073370 -0.833596 10 1 0 -4.519320 1.342896 -0.327827 11 1 0 -2.593897 2.687324 0.480699 12 1 0 -0.400083 1.633384 0.789811 13 6 0 0.489034 -2.400406 0.010737 14 1 0 1.539340 -2.478604 -0.288429 15 1 0 0.369346 -3.052784 0.891591 16 1 0 -0.137945 -2.785325 -0.792128 17 6 0 1.297224 -0.306210 1.131763 18 1 0 1.984856 -1.004111 1.607197 19 1 0 0.996666 0.472979 1.826282 20 35 0 2.304693 0.552507 -0.343524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9119118 0.5088842 0.4321507 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 719.9655059544 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 185 RedAO= T EigKep= 4.88D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533285/Gau-13367.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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) = -2920.41595667 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 185 NOA= 49 NOB= 49 NVA= 136 NVB= 136 **** Warning!!: The largest alpha MO coefficient is 0.19717561D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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 canonical form, NReq=160163394. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.06D-14 1.59D-09 XBig12= 3.66D+02 1.05D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.06D-14 1.59D-09 XBig12= 3.99D+01 7.47D-01. 60 vectors produced by pass 2 Test12= 1.06D-14 1.59D-09 XBig12= 5.63D-01 1.02D-01. 60 vectors produced by pass 3 Test12= 1.06D-14 1.59D-09 XBig12= 1.89D-03 5.00D-03. 60 vectors produced by pass 4 Test12= 1.06D-14 1.59D-09 XBig12= 3.10D-06 1.85D-04. 38 vectors produced by pass 5 Test12= 1.06D-14 1.59D-09 XBig12= 2.76D-09 5.84D-06. 4 vectors produced by pass 6 Test12= 1.06D-14 1.59D-09 XBig12= 2.19D-12 1.82D-07. 1 vectors produced by pass 7 Test12= 1.06D-14 1.59D-09 XBig12= 1.68D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 343 with 63 vectors. Isotropic polarizability for W= 0.000000 118.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.06615 -62.02814 -56.54915 -56.54479 -56.54454 Alpha occ. eigenvalues -- -10.45550 -10.41580 -10.39489 -10.38648 -10.38578 Alpha occ. eigenvalues -- -10.38561 -10.36689 -10.36680 -10.36396 -8.73921 Alpha occ. eigenvalues -- -6.69435 -6.67988 -6.67892 -2.80965 -2.80588 Alpha occ. eigenvalues -- -2.80511 -2.79358 -2.79356 -1.05621 -1.01271 Alpha occ. eigenvalues -- -0.94823 -0.93057 -0.91140 -0.85366 -0.81276 Alpha occ. eigenvalues -- -0.78056 -0.73414 -0.69705 -0.64977 -0.64905 Alpha occ. eigenvalues -- -0.62347 -0.61261 -0.60605 -0.59205 -0.57133 Alpha occ. eigenvalues -- -0.55988 -0.55177 -0.54034 -0.53178 -0.51491 Alpha occ. eigenvalues -- -0.45746 -0.43569 -0.43256 -0.42679 Alpha virt. eigenvalues -- -0.30029 -0.17696 -0.17354 -0.13430 -0.07080 Alpha virt. eigenvalues -- -0.03820 -0.03465 -0.02781 -0.02126 -0.01482 Alpha virt. eigenvalues -- 0.01356 0.01533 0.01919 0.04050 0.05017 Alpha virt. eigenvalues -- 0.06751 0.07437 0.10221 0.13436 0.13762 Alpha virt. eigenvalues -- 0.16145 0.19005 0.21585 0.27048 0.28041 Alpha virt. eigenvalues -- 0.29127 0.30091 0.32094 0.32149 0.33251 Alpha virt. eigenvalues -- 0.34796 0.35275 0.37043 0.37580 0.38366 Alpha virt. eigenvalues -- 0.39084 0.39567 0.41415 0.41857 0.42432 Alpha virt. eigenvalues -- 0.43115 0.44359 0.45099 0.46723 0.48627 Alpha virt. eigenvalues -- 0.52039 0.54229 0.54828 0.57764 0.59040 Alpha virt. eigenvalues -- 0.62175 0.63358 0.64955 0.66613 0.67975 Alpha virt. eigenvalues -- 0.69300 0.71322 0.72291 0.75118 0.76037 Alpha virt. eigenvalues -- 0.76958 0.77393 0.80776 0.81684 0.82269 Alpha virt. eigenvalues -- 0.85045 0.86791 0.92198 0.93214 0.97401 Alpha virt. eigenvalues -- 1.00206 1.02035 1.06916 1.09302 1.11413 Alpha virt. eigenvalues -- 1.20863 1.23890 1.24399 1.25037 1.29129 Alpha virt. eigenvalues -- 1.30522 1.31033 1.31337 1.33748 1.38915 Alpha virt. eigenvalues -- 1.44430 1.57908 1.59419 1.60782 1.63346 Alpha virt. eigenvalues -- 1.64672 1.69972 1.73215 1.73872 1.76481 Alpha virt. eigenvalues -- 1.78915 1.83082 1.86565 1.88885 1.92122 Alpha virt. eigenvalues -- 1.94052 1.95267 1.97041 1.99486 2.00509 Alpha virt. eigenvalues -- 2.04909 2.07846 2.10907 2.13629 2.16546 Alpha virt. eigenvalues -- 2.18682 2.27670 2.29227 2.37690 2.38754 Alpha virt. eigenvalues -- 2.41986 2.45208 2.46304 2.56132 2.58131 Alpha virt. eigenvalues -- 2.58991 2.69188 2.73936 2.96976 3.21511 Alpha virt. eigenvalues -- 3.89157 3.92084 3.94172 3.97376 4.08571 Alpha virt. eigenvalues -- 4.12287 4.14388 4.29532 4.53831 8.47782 Alpha virt. eigenvalues -- 73.13280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935830 0.474056 -0.052266 0.006997 0.000188 0.006823 2 C 0.474056 4.679849 0.467625 -0.016043 -0.029838 -0.016792 3 C -0.052266 0.467625 4.994722 0.531858 -0.032841 -0.038105 4 C 0.006997 -0.016043 0.531858 4.847726 0.516058 -0.028267 5 C 0.000188 -0.029838 -0.032841 0.516058 4.839983 0.518540 6 C 0.006823 -0.016792 -0.038105 -0.028267 0.518540 4.849343 7 C -0.048826 0.471509 -0.065253 -0.038090 -0.032804 0.527211 8 H -0.011668 -0.040351 0.004539 0.000105 0.004363 -0.033804 9 H -0.000166 0.002941 0.000525 0.003761 -0.034799 0.366389 10 H 0.000004 0.000506 0.004439 -0.035940 0.363654 -0.035941 11 H -0.000169 0.002922 -0.031905 0.365925 -0.034828 0.003734 12 H -0.014050 -0.037564 0.357338 -0.033337 0.004339 0.000104 13 C 0.365004 -0.037347 0.006265 -0.000162 -0.000009 0.000574 14 H -0.027742 0.002476 -0.000099 0.000002 0.000000 -0.000004 15 H -0.020545 -0.002197 -0.000159 0.000005 0.000001 -0.000007 16 H -0.023691 -0.008796 -0.000150 0.000001 -0.000002 0.000265 17 C 0.323670 -0.039005 -0.013187 0.000404 -0.000008 -0.000180 18 H -0.033875 0.003544 0.000153 -0.000003 0.000000 0.000002 19 H -0.025307 -0.008848 0.005889 0.000223 -0.000008 0.000007 20 Br -0.016011 -0.007824 -0.003472 -0.000075 0.000013 0.000011 7 8 9 10 11 12 1 C -0.048826 -0.011668 -0.000166 0.000004 -0.000169 -0.014050 2 C 0.471509 -0.040351 0.002941 0.000506 0.002922 -0.037564 3 C -0.065253 0.004539 0.000525 0.004439 -0.031905 0.357338 4 C -0.038090 0.000105 0.003761 -0.035940 0.365925 -0.033337 5 C -0.032804 0.004363 -0.034799 0.363654 -0.034828 0.004339 6 C 0.527211 -0.033804 0.366389 -0.035941 0.003734 0.000104 7 C 4.989156 0.360208 -0.032545 0.004372 0.000550 0.004543 8 H 0.360208 0.517049 -0.004373 -0.000139 0.000012 -0.000095 9 H -0.032545 -0.004373 0.496097 -0.004154 -0.000120 0.000012 10 H 0.004372 -0.000139 -0.004154 0.492679 -0.004142 -0.000137 11 H 0.000550 0.000012 -0.000120 -0.004142 0.495723 -0.004362 12 H 0.004543 -0.000095 0.000012 -0.000137 -0.004362 0.515841 13 C -0.014541 0.005059 0.000000 -0.000000 0.000001 -0.000003 14 H 0.000128 0.000003 -0.000000 -0.000000 -0.000000 -0.000010 15 H -0.000109 -0.000310 -0.000000 0.000000 -0.000000 -0.000009 16 H 0.003379 0.004119 0.000004 -0.000000 0.000000 0.000003 17 C 0.006496 0.000051 0.000002 -0.000000 0.000002 0.004399 18 H -0.000087 -0.000005 -0.000000 -0.000000 -0.000000 0.000228 19 H -0.000257 -0.000004 0.000000 -0.000000 0.000008 -0.000519 20 Br -0.000722 -0.000014 -0.000000 0.000000 -0.000007 0.006110 13 14 15 16 17 18 1 C 0.365004 -0.027742 -0.020545 -0.023691 0.323670 -0.033875 2 C -0.037347 0.002476 -0.002197 -0.008796 -0.039005 0.003544 3 C 0.006265 -0.000099 -0.000159 -0.000150 -0.013187 0.000153 4 C -0.000162 0.000002 0.000005 0.000001 0.000404 -0.000003 5 C -0.000009 0.000000 0.000001 -0.000002 -0.000008 0.000000 6 C 0.000574 -0.000004 -0.000007 0.000265 -0.000180 0.000002 7 C -0.014541 0.000128 -0.000109 0.003379 0.006496 -0.000087 8 H 0.005059 0.000003 -0.000310 0.004119 0.000051 -0.000005 9 H 0.000000 -0.000000 -0.000000 0.000004 0.000002 -0.000000 10 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 H 0.000001 -0.000000 -0.000000 0.000000 0.000002 -0.000000 12 H -0.000003 -0.000010 -0.000009 0.000003 0.004399 0.000228 13 C 5.203681 0.367337 0.350992 0.369705 -0.070439 -0.002111 14 H 0.367337 0.462095 -0.018817 -0.022853 -0.004602 0.000909 15 H 0.350992 -0.018817 0.472605 -0.019868 -0.001406 0.000830 16 H 0.369705 -0.022853 -0.019868 0.476541 0.004316 0.000158 17 C -0.070439 -0.004602 -0.001406 0.004316 5.227189 0.368608 18 H -0.002111 0.000909 0.000830 0.000158 0.368608 0.469879 19 H 0.003943 0.000366 -0.000110 -0.000117 0.358593 -0.027859 20 Br -0.005387 0.005095 0.000744 -0.000752 0.227286 -0.031172 19 20 1 C -0.025307 -0.016011 2 C -0.008848 -0.007824 3 C 0.005889 -0.003472 4 C 0.000223 -0.000075 5 C -0.000008 0.000013 6 C 0.000007 0.000011 7 C -0.000257 -0.000722 8 H -0.000004 -0.000014 9 H 0.000000 -0.000000 10 H -0.000000 0.000000 11 H 0.000008 -0.000007 12 H -0.000519 0.006110 13 C 0.003943 -0.005387 14 H 0.000366 0.005095 15 H -0.000110 0.000744 16 H -0.000117 -0.000752 17 C 0.358593 0.227286 18 H -0.027859 -0.031172 19 H 0.486951 -0.033605 20 Br -0.033605 34.836243 Mulliken charges: 1 1 C 0.161745 2 C 0.139175 3 C -0.135915 4 C -0.121149 5 C -0.082002 6 C -0.119903 7 C -0.134319 8 H 0.195255 9 H 0.206428 10 H 0.214799 11 H 0.206656 12 H 0.197169 13 C -0.542563 14 H 0.235713 15 H 0.238360 16 H 0.217741 17 C -0.392189 18 H 0.250803 19 H 0.240654 20 Br 0.023541 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161745 2 C 0.139175 3 C 0.061254 4 C 0.085508 5 C 0.132798 6 C 0.086525 7 C 0.060936 13 C 0.149252 17 C 0.099268 20 Br 0.023541 APT charges: 1 1 C 0.980519 2 C -0.622862 3 C 0.193225 4 C -0.237970 5 C 0.281809 6 C -0.226887 7 C 0.262707 8 H 0.071446 9 H 0.078400 10 H 0.085675 11 H 0.078065 12 H 0.072510 13 C -0.208960 14 H 0.089227 15 H 0.081159 16 H 0.053271 17 C 0.065981 18 H 0.054145 19 H 0.027334 20 Br -0.178794 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.980519 2 C -0.622862 3 C 0.265734 4 C -0.159905 5 C 0.367484 6 C -0.148487 7 C 0.334153 13 C 0.014698 17 C 0.147459 20 Br -0.178794 Electronic spatial extent (au): = 2393.6033 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6855 Y= -2.1577 Z= 1.6234 Tot= 5.4079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1126 YY= -51.6586 ZZ= -66.1595 XY= -4.9371 XZ= 4.7251 YZ= 0.8380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.1976 YY= 0.6517 ZZ= -13.8493 XY= -4.9371 XZ= 4.7251 YZ= 0.8380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.6985 YYY= 1.7433 ZZZ= -5.7046 XYY= 8.7122 XXY= 17.2201 XXZ= -17.9458 XZZ= 33.5589 YZZ= 3.2997 YYZ= -0.5752 XYZ= -8.9317 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1567.2014 YYYY= -548.8852 ZZZZ= -177.1850 XXXY= -11.2657 XXXZ= 31.6350 YYYX= 6.5015 YYYZ= 0.4000 ZZZX= -17.4624 ZZZY= -8.4624 XXYY= -368.7388 XXZZ= -360.7404 YYZZ= -128.9808 XXYZ= 0.1309 YYXZ= -4.3849 ZZXY= 16.6763 N-N= 7.199655059544D+02 E-N=-8.363143005028D+03 KE= 2.901238086735D+03 Exact polarizability: 177.976 -13.809 114.675 9.592 3.622 62.693 Approx polarizability: 300.952 -28.247 196.885 16.688 3.793 105.369 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.6912 -1.6051 -0.0139 -0.0123 0.0027 3.8838 Low frequencies --- 55.4651 56.1938 112.0878 Diagonal vibrational polarizability: 64.4393775 19.1826989 9.8365459 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.4638 56.1935 112.0872 Red. masses -- 4.2254 4.6106 1.8388 Frc consts -- 0.0077 0.0086 0.0136 IR Inten -- 2.1504 2.1222 9.4952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.10 -0.02 0.14 -0.03 -0.05 -0.03 -0.00 2 6 -0.04 -0.02 -0.07 -0.05 0.09 -0.03 -0.04 -0.03 -0.01 3 6 0.03 0.02 -0.22 -0.15 0.06 0.03 -0.04 -0.03 0.03 4 6 0.03 0.03 -0.17 -0.20 -0.03 0.08 -0.04 -0.02 0.06 5 6 -0.05 -0.01 0.07 -0.15 -0.09 0.08 -0.04 0.01 0.01 6 6 -0.12 -0.05 0.23 -0.05 -0.06 0.00 -0.04 0.02 -0.05 7 6 -0.11 -0.06 0.14 0.00 0.03 -0.05 -0.05 0.00 -0.05 8 1 -0.15 -0.09 0.26 0.08 0.04 -0.11 -0.07 0.01 -0.09 9 1 -0.18 -0.08 0.41 -0.01 -0.11 -0.01 -0.04 0.04 -0.10 10 1 -0.06 -0.01 0.13 -0.19 -0.16 0.13 -0.04 0.02 0.03 11 1 0.08 0.06 -0.30 -0.28 -0.05 0.13 -0.04 -0.03 0.11 12 1 0.09 0.03 -0.40 -0.19 0.11 0.04 -0.04 -0.05 0.06 13 6 -0.04 -0.01 -0.14 0.02 0.15 -0.05 -0.04 -0.05 0.11 14 1 -0.07 0.04 -0.27 0.09 0.08 0.24 -0.16 0.08 -0.34 15 1 0.11 -0.03 -0.14 -0.31 0.09 -0.14 0.49 0.09 0.29 16 1 -0.12 -0.02 -0.08 0.21 0.26 -0.26 -0.32 -0.32 0.46 17 6 -0.04 -0.04 -0.06 -0.06 0.15 0.01 -0.01 -0.00 -0.07 18 1 -0.07 -0.07 -0.06 -0.14 0.16 0.14 -0.02 -0.01 -0.06 19 1 -0.08 -0.08 -0.04 -0.07 0.24 -0.10 0.00 -0.01 -0.06 20 35 0.06 0.03 0.06 0.11 -0.07 -0.01 0.06 0.02 -0.01 4 5 6 A A A Frequencies -- 131.3071 158.6570 259.8521 Red. masses -- 3.2951 1.9964 3.1278 Frc consts -- 0.0335 0.0296 0.1244 IR Inten -- 1.5064 8.5290 1.1519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.06 0.03 0.04 -0.00 -0.02 -0.04 -0.01 2 6 -0.07 -0.04 0.20 0.04 0.04 -0.05 -0.07 -0.15 -0.01 3 6 -0.08 -0.03 0.16 0.02 0.04 -0.05 0.03 -0.14 0.00 4 6 -0.02 0.01 -0.06 0.01 0.02 -0.01 0.10 -0.01 0.04 5 6 0.02 0.04 -0.20 -0.00 -0.01 0.05 0.04 0.10 0.03 6 6 -0.01 -0.01 -0.03 0.02 0.00 0.02 -0.07 0.08 -0.01 7 6 -0.06 -0.04 0.18 0.04 0.03 -0.04 -0.13 -0.06 -0.03 8 1 -0.08 -0.07 0.28 0.06 0.03 -0.05 -0.21 -0.07 -0.06 9 1 0.01 -0.00 -0.08 0.02 -0.02 0.05 -0.14 0.19 -0.03 10 1 0.07 0.08 -0.41 -0.02 -0.04 0.11 0.08 0.18 0.05 11 1 -0.01 0.03 -0.14 -0.01 0.01 -0.00 0.22 0.00 0.06 12 1 -0.10 -0.04 0.25 0.03 0.06 -0.09 0.08 -0.20 -0.03 13 6 0.05 0.09 -0.16 0.13 0.08 -0.05 0.20 -0.00 0.02 14 1 -0.01 0.26 -0.41 0.03 0.32 -0.48 0.27 0.07 0.26 15 1 0.33 -0.03 -0.21 0.68 0.09 0.03 0.02 -0.03 -0.02 16 1 -0.08 0.11 -0.07 -0.09 -0.10 0.21 0.38 -0.01 -0.12 17 6 0.02 0.00 0.00 -0.02 0.04 0.06 -0.14 0.16 -0.01 18 1 0.02 -0.01 -0.02 -0.03 0.06 0.11 -0.15 0.27 0.18 19 1 0.06 0.01 0.02 -0.05 0.07 0.02 -0.25 0.23 -0.14 20 35 0.02 -0.01 -0.01 -0.05 -0.05 0.01 0.01 0.00 -0.01 7 8 9 A A A Frequencies -- 378.1130 392.4167 396.8728 Red. masses -- 2.7700 3.3562 2.8807 Frc consts -- 0.2333 0.3045 0.2673 IR Inten -- 1.3658 2.8998 4.1926 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.05 -0.04 0.23 -0.03 0.02 -0.02 2 6 -0.01 0.00 -0.01 -0.06 -0.08 0.17 0.01 0.00 -0.01 3 6 -0.09 -0.02 0.10 0.02 -0.02 -0.07 0.02 -0.05 0.17 4 6 -0.03 0.05 -0.15 0.05 0.01 -0.14 0.11 0.01 -0.10 5 6 -0.09 0.05 -0.01 -0.05 -0.04 0.19 0.10 -0.04 -0.00 6 6 -0.10 0.02 0.13 0.00 0.02 -0.12 0.02 -0.08 0.15 7 6 -0.02 0.07 -0.13 -0.01 0.00 -0.11 0.08 -0.01 -0.13 8 1 0.02 0.12 -0.36 -0.00 0.04 -0.26 0.15 0.05 -0.34 9 1 -0.12 -0.03 0.25 0.02 0.07 -0.24 -0.02 -0.09 0.28 10 1 -0.09 0.05 0.00 -0.12 -0.10 0.49 0.11 -0.04 -0.03 11 1 0.03 0.08 -0.26 0.11 0.04 -0.29 0.11 0.03 -0.22 12 1 -0.15 -0.06 0.34 0.06 -0.03 -0.18 -0.04 -0.10 0.41 13 6 0.16 -0.01 0.06 -0.06 0.04 -0.04 -0.15 0.01 -0.03 14 1 0.21 0.04 0.22 -0.08 0.14 -0.13 -0.20 -0.08 -0.18 15 1 0.07 0.04 0.09 0.00 -0.21 -0.22 -0.08 0.03 -0.01 16 1 0.29 -0.11 0.00 -0.09 0.25 -0.11 -0.28 0.03 0.06 17 6 0.10 -0.12 0.00 0.04 -0.01 0.10 -0.11 0.12 -0.01 18 1 0.12 -0.22 -0.17 0.09 0.00 0.04 -0.13 0.21 0.15 19 1 0.22 -0.19 0.13 0.13 0.02 0.10 -0.21 0.18 -0.13 20 35 0.00 0.00 -0.00 0.02 0.01 -0.02 0.00 0.00 -0.00 10 11 12 A A A Frequencies -- 472.1634 504.8132 539.5142 Red. masses -- 3.4527 3.5399 3.7572 Frc consts -- 0.4535 0.5315 0.6443 IR Inten -- 7.2903 3.4786 23.2772 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.17 0.04 0.08 -0.13 0.16 0.24 0.04 -0.13 2 6 -0.03 -0.06 -0.15 0.12 -0.01 -0.12 0.08 -0.09 0.09 3 6 0.01 -0.14 -0.05 -0.04 -0.03 -0.04 -0.05 -0.10 0.01 4 6 0.05 -0.06 0.06 -0.08 -0.04 0.05 -0.03 -0.04 -0.09 5 6 0.05 0.03 -0.05 -0.09 0.08 -0.11 -0.14 0.05 0.05 6 6 -0.07 -0.02 0.03 -0.04 0.05 0.10 -0.00 0.09 -0.05 7 6 -0.09 -0.10 -0.06 0.01 0.07 -0.03 -0.01 0.04 0.04 8 1 -0.20 -0.13 -0.01 -0.10 0.05 0.01 -0.14 0.04 -0.02 9 1 -0.16 0.04 0.14 -0.03 -0.05 0.23 0.07 0.05 -0.13 10 1 0.10 0.10 -0.11 -0.06 0.11 -0.25 -0.16 0.04 0.16 11 1 0.10 -0.08 0.18 -0.04 -0.06 0.19 0.11 -0.01 -0.15 12 1 0.06 -0.24 0.02 -0.11 0.03 0.02 -0.10 -0.02 -0.02 13 6 -0.10 0.22 0.04 -0.02 -0.14 -0.05 -0.04 -0.06 -0.05 14 1 -0.14 0.06 -0.05 -0.07 -0.12 -0.23 -0.11 -0.48 -0.16 15 1 -0.12 0.23 0.05 0.05 -0.40 -0.24 -0.17 0.16 0.10 16 1 -0.22 0.31 0.09 -0.14 0.14 -0.10 -0.30 0.00 0.13 17 6 0.16 0.00 0.10 -0.01 0.02 0.23 0.18 0.17 -0.09 18 1 0.14 -0.18 -0.13 0.09 0.22 0.38 0.16 0.27 0.10 19 1 0.38 -0.06 0.27 -0.14 0.15 0.04 -0.02 0.19 -0.19 20 35 -0.00 -0.00 0.00 0.02 0.02 -0.03 -0.03 -0.02 0.04 13 14 15 A A A Frequencies -- 616.4279 626.7590 660.4828 Red. masses -- 6.4320 3.6007 1.6588 Frc consts -- 1.4400 0.8334 0.4264 IR Inten -- 2.4295 27.8130 36.2851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.08 0.07 -0.18 -0.03 -0.02 0.06 2 6 -0.06 -0.13 -0.04 0.00 0.00 -0.01 0.04 0.04 -0.14 3 6 -0.29 -0.07 -0.09 -0.01 -0.04 0.08 -0.01 -0.01 0.06 4 6 -0.14 0.33 0.02 0.03 -0.02 -0.08 0.03 0.02 -0.09 5 6 0.06 0.12 0.06 -0.03 -0.01 0.06 -0.00 -0.01 0.03 6 6 0.33 0.09 0.09 0.02 0.03 -0.09 0.02 0.02 -0.10 7 6 0.13 -0.28 -0.03 -0.02 -0.00 0.08 -0.02 -0.02 0.06 8 1 -0.06 -0.30 -0.03 -0.06 -0.04 0.23 -0.12 -0.11 0.47 9 1 0.24 0.22 0.12 0.03 0.02 -0.10 -0.06 -0.05 0.20 10 1 -0.12 -0.25 -0.02 -0.07 -0.04 0.26 -0.12 -0.11 0.48 11 1 0.01 0.34 0.07 0.06 -0.00 -0.13 -0.06 -0.05 0.21 12 1 -0.18 -0.23 -0.07 -0.02 -0.04 0.10 -0.13 -0.08 0.52 13 6 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.00 -0.01 0.01 14 1 -0.02 -0.03 -0.03 -0.01 -0.26 0.03 0.01 0.09 -0.00 15 1 -0.00 0.00 0.01 -0.10 0.39 0.25 0.05 -0.14 -0.08 16 1 -0.03 -0.02 0.01 -0.09 -0.17 0.16 0.04 0.06 -0.06 17 6 -0.01 -0.03 0.01 -0.16 -0.14 0.30 0.02 0.03 -0.05 18 1 -0.01 -0.05 -0.02 -0.16 -0.17 0.25 0.02 0.03 -0.04 19 1 -0.00 -0.03 0.02 -0.24 -0.13 0.25 0.06 0.03 -0.04 20 35 0.00 0.00 -0.00 0.02 0.02 -0.04 -0.00 -0.00 0.01 16 17 18 A A A Frequencies -- 743.1843 795.8066 837.0442 Red. masses -- 4.8055 1.8005 1.2981 Frc consts -- 1.5638 0.6718 0.5358 IR Inten -- 1.6760 32.9494 1.6015 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.05 0.02 0.01 -0.03 0.01 0.01 -0.01 2 6 -0.09 0.05 -0.02 -0.05 -0.04 0.17 -0.00 -0.00 0.01 3 6 -0.00 0.20 0.06 0.03 0.03 -0.10 0.02 0.01 -0.10 4 6 -0.00 0.22 0.04 -0.00 0.00 0.01 0.01 0.01 -0.05 5 6 0.17 -0.09 0.04 0.03 0.02 -0.10 0.00 0.00 0.00 6 6 -0.17 -0.14 -0.08 -0.01 -0.01 0.00 -0.01 -0.01 0.05 7 6 -0.16 -0.14 -0.06 0.02 0.02 -0.10 -0.02 -0.02 0.10 8 1 -0.02 -0.13 -0.09 -0.05 -0.04 0.18 0.13 0.12 -0.50 9 1 -0.32 0.12 -0.14 -0.15 -0.13 0.54 0.11 0.10 -0.42 10 1 0.19 -0.07 0.00 -0.09 -0.09 0.36 0.01 0.00 -0.01 11 1 -0.26 0.22 -0.09 -0.16 -0.11 0.54 -0.10 -0.09 0.41 12 1 0.09 0.10 0.03 -0.04 -0.01 0.18 -0.14 -0.09 0.52 13 6 0.05 -0.19 -0.05 0.01 0.00 -0.02 -0.00 -0.00 -0.00 14 1 0.01 -0.35 -0.14 0.01 -0.12 0.01 -0.00 0.00 -0.02 15 1 -0.02 -0.14 -0.03 -0.05 0.14 0.08 -0.00 -0.02 -0.01 16 1 -0.05 -0.15 -0.01 -0.03 -0.07 0.05 -0.01 0.00 0.00 17 6 0.16 0.09 0.13 -0.01 -0.01 0.01 -0.01 0.00 0.01 18 1 0.17 0.14 0.19 -0.01 0.00 0.03 -0.02 -0.01 0.00 19 1 0.12 0.13 0.07 -0.04 -0.01 0.00 -0.01 -0.01 0.03 20 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 20 21 A A A Frequencies -- 895.4527 963.0020 982.2432 Red. masses -- 1.4684 2.1113 1.3322 Frc consts -- 0.6937 1.1536 0.7573 IR Inten -- 0.4369 4.4920 1.0400 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.02 0.13 -0.03 0.05 -0.02 -0.01 0.02 2 6 0.02 -0.00 -0.01 0.10 -0.05 0.01 -0.02 0.00 0.02 3 6 -0.00 0.01 0.00 0.03 0.07 0.01 0.02 0.02 -0.09 4 6 -0.00 0.02 0.00 -0.02 0.07 0.02 -0.01 -0.02 0.03 5 6 0.02 -0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.08 6 6 -0.03 -0.01 -0.01 -0.06 -0.03 -0.02 0.00 0.00 0.02 7 6 -0.02 -0.02 -0.00 -0.02 -0.04 -0.04 0.02 0.02 -0.08 8 1 -0.03 -0.02 -0.03 -0.17 -0.08 0.04 -0.12 -0.12 0.50 9 1 -0.05 0.03 -0.03 -0.08 0.02 -0.06 0.05 0.06 -0.17 10 1 0.02 0.00 0.01 0.01 0.01 -0.09 0.13 0.11 -0.43 11 1 -0.03 0.02 0.02 -0.09 0.08 -0.08 0.06 0.04 -0.25 12 1 -0.03 0.05 0.01 -0.04 0.11 0.13 -0.15 -0.07 0.53 13 6 -0.02 0.09 0.01 0.07 0.09 0.08 0.01 -0.00 -0.04 14 1 0.00 0.11 0.08 -0.04 -0.25 -0.21 0.03 -0.08 0.06 15 1 -0.00 0.13 0.05 -0.12 -0.10 -0.09 -0.03 0.16 0.08 16 1 0.01 0.04 0.02 -0.29 0.58 0.13 -0.00 -0.14 0.03 17 6 0.07 -0.14 -0.04 -0.14 -0.05 -0.09 0.01 0.01 0.01 18 1 -0.14 0.10 0.65 0.01 -0.03 -0.29 0.01 0.02 0.03 19 1 -0.19 0.24 -0.60 -0.25 -0.24 0.07 0.03 0.03 -0.00 20 35 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1001.3143 1007.2774 1011.9669 Red. masses -- 1.4294 4.6417 1.6794 Frc consts -- 0.8444 2.7748 1.0133 IR Inten -- 1.7364 13.3745 20.8746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.03 0.03 -0.00 0.02 -0.04 -0.12 0.11 2 6 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 -0.05 3 6 0.01 0.01 0.09 -0.24 -0.21 -0.09 -0.00 0.01 -0.01 4 6 0.02 0.02 -0.09 0.01 0.12 -0.01 -0.02 0.03 0.04 5 6 -0.03 0.01 -0.00 0.25 -0.12 0.04 0.02 -0.01 -0.02 6 6 -0.02 -0.02 0.09 -0.08 -0.08 -0.00 -0.01 -0.00 -0.04 7 6 0.02 -0.01 -0.07 0.00 0.33 0.04 -0.02 0.01 0.06 8 1 -0.11 -0.11 0.32 0.12 0.30 0.33 0.05 0.09 -0.27 9 1 0.14 0.12 -0.51 0.02 -0.08 -0.23 -0.05 -0.06 0.16 10 1 -0.04 0.00 -0.02 0.27 -0.12 -0.00 -0.03 -0.07 0.10 11 1 -0.16 -0.11 0.52 0.02 0.07 0.22 -0.00 0.07 -0.15 12 1 0.13 0.09 -0.35 -0.10 -0.35 -0.25 0.00 -0.00 0.01 13 6 0.00 0.02 -0.04 0.04 0.00 0.02 0.02 0.08 -0.12 14 1 0.02 -0.08 0.06 0.00 -0.11 -0.07 0.07 -0.24 0.18 15 1 -0.04 0.18 0.08 -0.04 -0.06 -0.03 -0.15 0.56 0.25 16 1 -0.02 -0.10 0.04 -0.09 0.16 0.05 -0.08 -0.30 0.15 17 6 0.00 0.01 -0.00 -0.02 -0.02 -0.02 -0.00 0.03 -0.01 18 1 0.09 0.06 -0.06 -0.03 -0.04 -0.04 0.27 0.20 -0.15 19 1 -0.02 -0.03 0.03 -0.01 -0.00 -0.04 -0.11 -0.12 0.11 20 35 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 26 27 A A A Frequencies -- 1041.7672 1043.5829 1055.2737 Red. masses -- 1.6848 1.7257 1.5154 Frc consts -- 1.0773 1.1073 0.9943 IR Inten -- 0.8168 1.4549 3.8625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.02 -0.01 -0.03 0.05 -0.05 -0.06 2 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.05 -0.02 0.03 3 6 -0.02 0.03 -0.01 0.02 -0.03 -0.02 -0.03 0.02 -0.00 4 6 -0.04 -0.11 0.04 0.02 0.09 0.10 -0.04 -0.05 -0.02 5 6 0.10 -0.01 -0.09 -0.06 0.07 -0.10 0.09 -0.04 0.01 6 6 0.04 0.07 0.10 -0.08 -0.11 0.03 0.00 0.06 0.02 7 6 -0.03 0.01 -0.02 0.04 -0.00 -0.02 -0.03 0.00 -0.02 8 1 -0.18 -0.02 0.03 0.15 -0.04 0.20 -0.18 -0.02 0.01 9 1 0.06 0.30 -0.32 0.12 -0.15 -0.40 -0.11 0.25 -0.00 10 1 -0.06 -0.18 0.55 -0.21 -0.06 0.46 0.10 -0.04 0.03 11 1 -0.10 -0.04 -0.41 0.33 0.20 -0.26 -0.22 -0.07 -0.08 12 1 -0.10 0.11 0.04 0.05 -0.15 0.14 -0.14 0.16 0.02 13 6 0.06 -0.02 -0.01 -0.06 0.01 0.01 -0.10 0.03 0.03 14 1 0.02 -0.24 -0.09 -0.02 0.24 0.08 -0.02 0.45 0.17 15 1 -0.09 0.02 -0.00 0.10 -0.04 -0.01 0.18 -0.07 -0.01 16 1 -0.11 0.09 0.07 0.12 -0.08 -0.09 0.20 -0.09 -0.14 17 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.02 0.02 0.02 18 1 -0.12 -0.10 0.03 0.08 0.07 -0.01 0.31 0.23 -0.10 19 1 0.15 0.11 -0.08 -0.13 -0.09 0.07 -0.38 -0.25 0.16 20 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 1132.6396 1164.9957 1209.9659 Red. masses -- 1.7815 1.5760 1.1237 Frc consts -- 1.3466 1.2603 0.9693 IR Inten -- 7.3879 43.0301 2.0373 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.06 0.04 0.00 0.03 -0.01 -0.02 -0.02 2 6 0.04 0.08 0.03 0.16 -0.08 0.02 -0.02 -0.04 -0.01 3 6 -0.11 -0.01 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.01 -0.08 -0.02 -0.02 0.04 0.00 -0.04 -0.00 -0.01 5 6 0.04 0.09 0.03 0.02 -0.01 0.00 0.02 0.05 0.02 6 6 -0.07 -0.04 -0.03 -0.04 -0.01 -0.01 0.02 -0.04 -0.00 7 6 0.06 -0.10 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.41 -0.08 0.06 -0.19 -0.01 -0.07 -0.13 0.01 -0.03 9 1 -0.23 0.17 -0.01 -0.09 0.05 -0.01 0.30 -0.43 -0.03 10 1 0.24 0.54 0.19 0.02 -0.02 -0.00 0.25 0.57 0.21 11 1 0.23 -0.08 0.07 -0.13 0.04 -0.02 -0.47 -0.03 -0.14 12 1 -0.30 0.28 -0.08 -0.08 0.14 -0.01 0.08 -0.09 0.01 13 6 0.00 -0.02 -0.03 -0.06 -0.01 -0.04 0.00 0.01 0.01 14 1 0.00 -0.08 -0.01 0.01 0.18 0.16 0.00 0.02 0.00 15 1 -0.00 0.05 0.03 0.10 0.12 0.08 -0.01 -0.01 -0.01 16 1 0.02 -0.12 0.00 0.13 -0.25 -0.08 -0.02 0.04 0.01 17 6 -0.03 -0.02 -0.02 -0.06 0.04 -0.01 0.02 0.01 0.00 18 1 0.04 0.01 -0.09 -0.50 -0.41 -0.03 -0.06 -0.03 0.05 19 1 -0.05 -0.01 -0.05 0.46 0.21 0.02 -0.01 -0.03 0.05 20 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 1221.1329 1239.3231 1264.1014 Red. masses -- 1.1747 1.1549 2.5120 Frc consts -- 1.0320 1.0451 2.3650 IR Inten -- 7.5692 34.1864 15.7867 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 -0.02 0.01 0.00 0.10 0.23 0.15 2 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.03 0.10 0.02 3 6 -0.00 0.01 -0.00 -0.05 0.04 -0.00 0.03 -0.05 -0.01 4 6 0.00 0.01 0.00 0.05 -0.01 0.01 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.01 -0.00 0.03 -0.03 0.00 0.02 -0.00 0.00 7 6 -0.01 0.00 0.00 -0.06 0.01 -0.01 -0.06 -0.01 -0.02 8 1 -0.08 -0.00 -0.02 -0.47 -0.01 -0.13 -0.42 -0.03 -0.13 9 1 0.06 -0.09 -0.01 0.28 -0.37 -0.02 0.11 -0.14 -0.00 10 1 0.02 0.04 0.02 0.01 -0.02 0.00 -0.03 -0.06 -0.03 11 1 0.00 0.01 0.00 0.50 0.01 0.14 -0.16 -0.00 -0.05 12 1 -0.04 0.06 0.01 -0.29 0.39 -0.02 0.26 -0.38 -0.00 13 6 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.03 -0.09 -0.06 14 1 -0.01 0.07 -0.01 0.02 0.01 0.01 0.03 -0.04 0.11 15 1 0.02 0.01 0.02 -0.01 -0.00 -0.00 0.14 -0.01 0.02 16 1 0.02 0.05 -0.03 -0.01 -0.00 0.01 0.16 -0.35 -0.09 17 6 -0.08 -0.06 0.04 0.02 0.00 0.00 -0.07 -0.09 -0.06 18 1 0.50 0.30 -0.30 -0.03 -0.03 0.02 0.18 0.16 -0.09 19 1 0.48 0.44 -0.30 -0.09 -0.06 0.04 -0.30 -0.08 -0.19 20 35 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 1362.7446 1405.2376 1411.3688 Red. masses -- 1.6312 1.3814 3.0558 Frc consts -- 1.7848 1.6072 3.5864 IR Inten -- 11.7853 113.2561 13.8699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.05 -0.04 0.03 0.01 -0.00 0.08 0.04 2 6 0.08 0.15 0.06 0.05 0.01 0.01 -0.05 -0.16 -0.06 3 6 -0.03 -0.01 -0.01 0.05 -0.07 -0.00 -0.10 0.14 0.00 4 6 -0.05 -0.01 -0.01 -0.02 0.01 -0.00 0.13 0.01 0.04 5 6 -0.01 -0.01 -0.00 0.02 0.07 0.02 -0.08 -0.17 -0.06 6 6 0.02 -0.05 -0.01 0.01 -0.03 -0.00 -0.08 0.10 0.01 7 6 0.02 -0.03 -0.00 -0.05 -0.00 -0.01 0.18 0.01 0.05 8 1 -0.52 -0.06 -0.15 0.16 0.01 0.03 -0.24 -0.01 -0.06 9 1 -0.19 0.24 0.01 0.04 -0.07 -0.01 -0.09 0.12 0.00 10 1 0.08 0.18 0.07 -0.09 -0.19 -0.07 0.15 0.35 0.12 11 1 0.24 0.01 0.06 -0.19 -0.00 -0.05 0.07 0.01 0.03 12 1 0.28 -0.46 -0.00 -0.14 0.19 -0.01 0.11 -0.17 0.01 13 6 0.03 -0.01 0.01 0.04 -0.10 0.00 0.01 -0.10 -0.01 14 1 0.03 0.18 -0.03 -0.02 0.48 -0.34 -0.02 0.38 -0.24 15 1 -0.14 0.09 0.06 -0.43 0.36 0.26 -0.26 0.33 0.26 16 1 -0.13 0.18 0.04 -0.03 0.22 -0.09 0.03 0.18 -0.15 17 6 0.01 0.02 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.01 18 1 -0.03 0.04 0.09 0.03 0.02 0.01 0.05 0.03 -0.01 19 1 0.13 -0.01 0.10 -0.07 -0.03 -0.01 -0.12 -0.03 -0.06 20 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 1435.7972 1486.6311 1492.4757 Red. masses -- 1.6069 1.3416 2.5027 Frc consts -- 1.9518 1.7470 3.2845 IR Inten -- 216.1501 47.6766 52.0575 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.08 0.03 -0.11 0.04 -0.02 -0.00 -0.06 -0.03 2 6 -0.10 0.05 -0.02 0.04 -0.01 0.01 0.04 0.13 0.05 3 6 -0.02 0.04 0.01 0.02 -0.06 -0.01 -0.12 -0.01 -0.04 4 6 -0.02 -0.04 -0.01 0.04 0.03 0.02 0.18 -0.03 0.04 5 6 0.02 0.00 0.01 -0.02 0.02 -0.00 0.02 0.02 0.01 6 6 0.02 0.02 0.01 -0.01 -0.04 -0.01 -0.14 0.14 -0.00 7 6 -0.06 -0.01 -0.02 0.05 0.01 0.02 0.06 -0.11 -0.01 8 1 0.22 0.01 0.04 -0.21 0.00 -0.07 -0.02 -0.13 -0.04 9 1 0.14 -0.13 0.00 -0.13 0.12 -0.00 0.27 -0.47 -0.04 10 1 0.01 -0.02 -0.00 -0.04 -0.02 -0.02 -0.18 -0.42 -0.14 11 1 0.20 -0.03 0.04 -0.23 0.01 -0.06 -0.46 -0.09 -0.13 12 1 0.11 -0.14 -0.00 -0.15 0.18 -0.01 -0.05 -0.14 -0.05 13 6 -0.05 -0.05 -0.02 -0.02 -0.03 0.00 0.01 0.02 -0.00 14 1 0.02 0.06 0.17 -0.02 -0.42 0.06 0.03 0.03 0.09 15 1 0.39 0.36 0.34 0.48 0.15 0.20 -0.02 -0.05 -0.05 16 1 0.04 0.47 -0.31 0.14 0.39 -0.30 -0.11 0.01 0.10 17 6 -0.03 0.01 -0.02 0.02 -0.01 -0.00 -0.01 0.01 -0.00 18 1 -0.14 -0.10 -0.01 0.07 0.10 0.09 -0.04 0.01 0.05 19 1 0.11 0.01 0.04 -0.03 -0.06 0.05 0.11 -0.01 0.08 20 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 1513.9451 1527.2668 1566.7216 Red. masses -- 1.2987 1.1852 1.9543 Frc consts -- 1.7538 1.6287 2.8264 IR Inten -- 23.8879 32.2958 62.7542 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 0.00 -0.00 0.05 -0.00 -0.13 0.07 -0.03 2 6 -0.08 0.02 -0.02 0.01 -0.05 -0.01 0.14 -0.07 0.02 3 6 0.02 -0.05 -0.00 0.00 0.02 0.01 0.00 0.05 0.01 4 6 0.04 0.02 0.01 -0.02 -0.01 -0.01 -0.10 -0.02 -0.03 5 6 -0.03 0.02 -0.00 0.01 0.01 0.00 0.06 -0.02 0.01 6 6 0.02 -0.05 -0.01 -0.00 0.00 -0.00 -0.06 0.09 0.01 7 6 0.05 0.02 0.02 -0.01 0.01 0.00 -0.03 -0.03 -0.01 8 1 -0.15 0.01 -0.04 0.09 0.02 0.03 0.28 -0.02 0.05 9 1 -0.13 0.15 0.00 0.01 -0.01 -0.00 0.16 -0.22 -0.01 10 1 -0.04 0.01 -0.01 0.00 -0.02 0.00 0.06 -0.05 0.00 11 1 -0.17 0.01 -0.05 0.06 -0.00 0.02 0.27 0.00 0.07 12 1 -0.14 0.18 -0.00 -0.00 0.03 -0.01 0.20 -0.22 0.03 13 6 0.01 -0.04 -0.05 0.01 -0.03 -0.03 0.02 -0.04 -0.04 14 1 0.19 0.30 0.51 0.09 0.12 0.24 0.13 -0.02 0.36 15 1 0.06 -0.07 -0.05 0.03 -0.06 -0.04 0.19 -0.02 0.01 16 1 -0.48 0.15 0.27 -0.24 0.06 0.14 -0.33 0.26 0.11 17 6 0.01 0.01 0.02 -0.05 -0.03 -0.07 0.04 0.00 0.04 18 1 -0.02 -0.16 -0.18 0.06 0.43 0.49 0.07 -0.13 -0.22 19 1 -0.12 0.08 -0.13 0.40 -0.24 0.39 -0.28 0.11 -0.23 20 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 1600.7912 1653.5879 3022.7011 Red. masses -- 3.5394 4.9715 1.0555 Frc consts -- 5.3438 8.0093 5.6822 IR Inten -- 0.5739 291.6829 24.2431 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.02 -0.01 -0.00 0.00 -0.00 2 6 -0.06 -0.12 -0.05 0.15 -0.07 0.02 0.00 -0.00 0.00 3 6 -0.06 0.15 0.02 -0.22 0.17 -0.02 -0.00 0.00 -0.00 4 6 -0.05 -0.15 -0.05 0.27 -0.07 0.06 0.00 0.00 0.00 5 6 0.12 0.28 0.10 -0.11 0.06 -0.02 -0.00 -0.00 -0.00 6 6 -0.07 -0.14 -0.05 0.22 -0.17 0.01 -0.00 0.00 0.00 7 6 0.16 0.05 0.05 -0.26 0.07 -0.05 -0.00 -0.00 -0.00 8 1 -0.37 0.03 -0.08 0.35 0.11 0.11 0.00 0.01 0.00 9 1 -0.17 -0.04 -0.06 -0.11 0.33 0.05 -0.00 -0.00 -0.00 10 1 -0.25 -0.56 -0.20 -0.14 0.05 -0.02 0.00 -0.00 -0.00 11 1 0.07 -0.16 -0.02 -0.32 -0.13 -0.11 -0.00 0.00 0.00 12 1 0.24 -0.26 0.02 0.15 -0.38 -0.02 0.00 0.00 0.00 13 6 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.05 -0.04 14 1 -0.03 -0.01 -0.07 0.03 -0.01 0.10 0.25 -0.01 -0.09 15 1 -0.01 0.01 0.01 0.04 0.01 -0.00 -0.10 -0.56 0.75 16 1 0.09 -0.05 -0.05 -0.09 0.06 0.04 -0.12 -0.06 -0.16 17 6 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 18 1 0.01 -0.03 -0.04 0.03 -0.03 -0.06 -0.01 0.01 -0.01 19 1 -0.06 0.02 -0.06 -0.07 0.04 -0.07 0.00 -0.00 -0.00 20 35 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 3113.8039 3150.3698 3191.6847 Red. masses -- 1.0820 1.0589 1.0993 Frc consts -- 6.1809 6.1917 6.5980 IR Inten -- 0.4015 0.9685 1.8895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 8 1 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.01 -0.12 -0.03 9 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 0.01 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 -0.00 -0.00 -0.00 0.03 0.02 0.01 -0.00 -0.00 -0.00 13 6 -0.06 -0.00 0.06 -0.00 -0.00 0.00 -0.07 -0.02 -0.06 14 1 0.88 -0.06 -0.24 0.01 0.00 -0.00 0.30 -0.02 -0.10 15 1 0.02 0.18 -0.23 0.00 0.01 -0.01 -0.03 -0.07 0.08 16 1 -0.17 -0.10 -0.20 0.01 0.01 0.01 0.55 0.32 0.68 17 6 -0.00 -0.00 -0.00 0.03 -0.01 0.06 0.00 -0.00 -0.00 18 1 0.00 -0.00 0.00 -0.53 0.53 -0.34 0.01 -0.00 0.00 19 1 -0.00 0.00 0.00 0.16 -0.41 -0.34 -0.00 0.01 0.01 20 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 3216.8335 3225.3404 3229.7421 Red. masses -- 1.0896 1.1081 1.0931 Frc consts -- 6.6429 6.7917 6.7183 IR Inten -- 0.0087 0.7454 0.1192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.01 0.01 0.00 0.02 0.02 0.01 0.01 0.01 0.00 4 6 0.01 -0.03 -0.01 0.00 -0.02 -0.00 0.01 -0.05 -0.01 5 6 -0.06 0.03 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 6 6 0.03 0.01 0.01 -0.01 -0.01 -0.00 -0.04 -0.03 -0.02 7 6 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 8 1 -0.01 0.08 0.02 0.00 -0.04 -0.01 0.02 -0.21 -0.04 9 1 -0.28 -0.19 -0.12 0.12 0.08 0.05 0.51 0.35 0.22 10 1 0.74 -0.37 0.11 -0.11 0.06 -0.02 0.02 -0.02 0.00 11 1 -0.05 0.36 0.07 -0.03 0.22 0.04 -0.07 0.60 0.11 12 1 -0.09 -0.06 -0.03 -0.25 -0.18 -0.09 -0.13 -0.09 -0.05 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 15 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 0.01 0.01 0.02 -0.01 -0.00 -0.01 -0.02 -0.01 -0.03 17 6 0.00 -0.00 -0.00 0.04 -0.07 -0.02 -0.02 0.03 0.01 18 1 -0.02 0.02 -0.01 -0.32 0.32 -0.22 0.11 -0.11 0.08 19 1 -0.01 0.03 0.02 -0.20 0.54 0.46 0.08 -0.21 -0.17 20 35 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 3233.5661 3246.2970 3249.6745 Red. masses -- 1.0946 1.0943 1.0940 Frc consts -- 6.7433 6.7947 6.8069 IR Inten -- 0.0264 0.1658 0.2601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.01 0.01 -0.06 -0.04 -0.02 0.01 0.01 0.00 4 6 0.00 -0.04 -0.01 0.01 -0.04 -0.01 -0.00 0.01 0.00 5 6 0.04 -0.02 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 6 6 0.04 0.03 0.02 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 7 6 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.01 -0.08 -0.02 8 1 -0.02 0.24 0.05 -0.02 0.18 0.04 -0.10 0.89 0.18 9 1 -0.42 -0.29 -0.18 0.02 0.01 0.01 0.27 0.18 0.11 10 1 -0.45 0.22 -0.07 -0.07 0.03 -0.01 0.07 -0.04 0.01 11 1 -0.06 0.50 0.10 -0.05 0.38 0.07 0.01 -0.09 -0.02 12 1 -0.21 -0.15 -0.08 0.68 0.48 0.26 -0.11 -0.08 -0.04 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 14 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 15 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 16 1 0.03 0.01 0.03 0.01 0.01 0.01 0.07 0.04 0.08 17 6 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.00 0.00 0.00 18 1 0.06 -0.06 0.04 -0.05 0.05 -0.04 0.01 -0.01 0.00 19 1 0.05 -0.12 -0.10 -0.05 0.14 0.11 0.01 -0.02 -0.02 20 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 35 and mass 78.91834 Molecular mass: 196.99659 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 943.945826 3546.467695 4176.184459 X 0.999456 -0.028419 0.016740 Y 0.027976 0.999267 0.026128 Z -0.017471 -0.025646 0.999518 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09176 0.02442 0.02074 Rotational constants (GHZ): 1.91191 0.50888 0.43215 Zero-point vibrational energy 432496.6 (Joules/Mol) 103.36916 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.80 80.85 161.27 188.92 228.27 (Kelvin) 373.87 544.02 564.60 571.01 679.34 726.31 776.24 886.90 901.77 950.29 1069.28 1144.99 1204.32 1288.36 1385.55 1413.23 1440.67 1449.25 1455.99 1498.87 1501.48 1518.30 1629.62 1676.17 1740.87 1756.94 1783.11 1818.76 1960.69 2021.82 2030.64 2065.79 2138.93 2147.34 2178.23 2197.40 2254.16 2303.18 2379.14 4348.99 4480.07 4532.68 4592.12 4628.31 4640.55 4646.88 4652.38 4670.70 4675.56 Zero-point correction= 0.164729 (Hartree/Particle) Thermal correction to Energy= 0.174486 Thermal correction to Enthalpy= 0.175430 Thermal correction to Gibbs Free Energy= 0.127739 Sum of electronic and zero-point Energies= -2920.251227 Sum of electronic and thermal Energies= -2920.241471 Sum of electronic and thermal Enthalpies= -2920.240527 Sum of electronic and thermal Free Energies= -2920.288217 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.491 35.992 100.373 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.739 Rotational 0.889 2.981 31.014 Vibrational 107.714 30.030 27.619 Vibration 1 0.596 1.975 4.612 Vibration 2 0.596 1.975 4.587 Vibration 3 0.607 1.939 3.232 Vibration 4 0.612 1.922 2.927 Vibration 5 0.621 1.893 2.566 Vibration 6 0.668 1.746 1.663 Vibration 7 0.748 1.517 1.047 Vibration 8 0.760 1.486 0.991 Vibration 9 0.763 1.477 0.974 Vibration 10 0.829 1.312 0.732 Vibration 11 0.860 1.239 0.646 Vibration 12 0.895 1.163 0.566 Vibration 13 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.175392D-58 -58.755991 -135.290668 Total V=0 0.103308D+18 17.014133 39.176489 Vib (Bot) 0.120576D-72 -72.918740 -167.901603 Vib (Bot) 1 0.372509D+01 0.571136 1.315090 Vib (Bot) 2 0.367642D+01 0.565426 1.301941 Vib (Bot) 3 0.182643D+01 0.261604 0.602366 Vib (Bot) 4 0.155207D+01 0.190912 0.439590 Vib (Bot) 5 0.127475D+01 0.105426 0.242752 Vib (Bot) 6 0.747524D+00 -0.126375 -0.290989 Vib (Bot) 7 0.478808D+00 -0.319839 -0.736456 Vib (Bot) 8 0.456708D+00 -0.340362 -0.783711 Vib (Bot) 9 0.450127D+00 -0.346665 -0.798226 Vib (Bot) 10 0.356585D+00 -0.447837 -1.031184 Vib (Bot) 11 0.324178D+00 -0.489216 -1.126462 Vib (Bot) 12 0.293797D+00 -0.531953 -1.224868 Vib (Bot) 13 0.238132D+00 -0.623182 -1.434929 Vib (V=0) 0.710206D+03 2.851384 6.565554 Vib (V=0) 1 0.425849D+01 0.629256 1.448915 Vib (V=0) 2 0.421027D+01 0.624310 1.437527 Vib (V=0) 3 0.239364D+01 0.379058 0.872814 Vib (V=0) 4 0.213062D+01 0.328506 0.756414 Vib (V=0) 5 0.186930D+01 0.271680 0.625566 Vib (V=0) 6 0.139933D+01 0.145920 0.335993 Vib (V=0) 7 0.119228D+01 0.076380 0.175871 Vib (V=0) 8 0.117719D+01 0.070845 0.163128 Vib (V=0) 9 0.117277D+01 0.069211 0.159365 Vib (V=0) 10 0.111413D+01 0.046935 0.108072 Vib (V=0) 11 0.109590D+01 0.039769 0.091572 Vib (V=0) 12 0.107993D+01 0.033395 0.076894 Vib (V=0) 13 0.105381D+01 0.022763 0.052413 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.108678D+09 8.036142 18.503901 Rotational 0.133846D+07 6.126607 14.107034 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012909 -0.000005956 0.000029090 2 6 -0.000002008 0.000019907 -0.000029935 3 6 0.000013225 0.000017719 -0.000001971 4 6 0.000021893 0.000020167 0.000001859 5 6 -0.000014328 -0.000009582 0.000023443 6 6 -0.000010720 -0.000017094 0.000023301 7 6 -0.000015320 -0.000025117 -0.000016490 8 1 -0.000001379 0.000005614 0.000003808 9 1 0.000001491 0.000003081 -0.000002811 10 1 0.000005702 -0.000000800 -0.000003618 11 1 -0.000004545 0.000000044 -0.000001654 12 1 -0.000003677 -0.000000954 0.000004330 13 6 -0.000005940 0.000002677 -0.000014481 14 1 -0.000002407 -0.000000061 0.000005482 15 1 -0.000001056 0.000006133 0.000000989 16 1 0.000000928 -0.000000449 -0.000003961 17 6 0.000010171 0.000016655 -0.000018135 18 1 -0.000001010 0.000000974 0.000006153 19 1 -0.000006703 0.000000591 -0.000007102 20 35 0.000002775 -0.000033550 0.000001703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033550 RMS 0.000012354 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032252 RMS 0.000008549 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 --- 0.00061 0.00579 0.00953 0.01098 0.01521 Eigenvalues --- 0.01557 0.01875 0.02270 0.02310 0.02417 Eigenvalues --- 0.02586 0.02760 0.02825 0.02990 0.04000 Eigenvalues --- 0.04581 0.04950 0.08834 0.11365 0.11689 Eigenvalues --- 0.11904 0.12225 0.12427 0.12724 0.13057 Eigenvalues --- 0.13662 0.14499 0.15331 0.15933 0.17156 Eigenvalues --- 0.19177 0.19414 0.19562 0.21957 0.28228 Eigenvalues --- 0.29870 0.32275 0.33148 0.34445 0.34717 Eigenvalues --- 0.35391 0.35713 0.36194 0.36487 0.36639 Eigenvalues --- 0.36737 0.36826 0.37266 0.39354 0.44604 Eigenvalues --- 0.44850 0.46292 0.49820 0.52477 Angle between quadratic step and forces= 69.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046851 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67130 0.00000 0.00000 -0.00003 -0.00003 2.67127 R2 2.81578 0.00001 0.00000 0.00006 0.00006 2.81584 R3 2.82027 0.00002 0.00000 0.00003 0.00003 2.82030 R4 5.17134 -0.00002 0.00000 -0.00050 -0.00050 5.17084 R5 2.70794 0.00002 0.00000 0.00005 0.00005 2.70799 R6 2.70503 0.00003 0.00000 0.00007 0.00007 2.70510 R7 2.60780 0.00001 0.00000 0.00002 0.00002 2.60781 R8 2.04755 -0.00000 0.00000 -0.00001 -0.00001 2.04755 R9 2.65572 0.00003 0.00000 0.00008 0.00008 2.65580 R10 2.05010 -0.00000 0.00000 -0.00001 -0.00001 2.05009 R11 2.65246 0.00001 0.00000 0.00001 0.00001 2.65247 R12 2.05296 -0.00000 0.00000 -0.00001 -0.00001 2.05295 R13 2.61112 0.00003 0.00000 0.00006 0.00006 2.61118 R14 2.05008 -0.00000 0.00000 -0.00001 -0.00001 2.05007 R15 2.04696 -0.00000 0.00000 -0.00002 -0.00002 2.04694 R16 2.06902 -0.00000 0.00000 -0.00001 -0.00001 2.06901 R17 2.08370 -0.00001 0.00000 -0.00003 -0.00003 2.08367 R18 2.05786 -0.00000 0.00000 -0.00001 -0.00001 2.05785 R19 2.05793 -0.00001 0.00000 -0.00001 -0.00001 2.05792 R20 2.05262 -0.00001 0.00000 -0.00003 -0.00003 2.05259 R21 3.74569 -0.00002 0.00000 -0.00017 -0.00017 3.74552 A1 2.16183 0.00000 0.00000 0.00005 0.00005 2.16188 A2 2.12186 0.00002 0.00000 0.00008 0.00008 2.12194 A3 1.96035 0.00002 0.00000 0.00037 0.00037 1.96072 A4 1.99929 -0.00002 0.00000 -0.00012 -0.00012 1.99917 A5 1.87373 -0.00002 0.00000 -0.00057 -0.00057 1.87316 A6 2.11435 0.00002 0.00000 0.00006 0.00006 2.11440 A7 2.10624 -0.00001 0.00000 -0.00007 -0.00007 2.10618 A8 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06237 A9 2.10538 -0.00000 0.00000 -0.00001 -0.00001 2.10536 A10 2.09623 0.00000 0.00000 -0.00001 -0.00001 2.09623 A11 2.07999 -0.00000 0.00000 0.00002 0.00002 2.08001 A12 2.09093 0.00000 0.00000 0.00001 0.00001 2.09094 A13 2.09702 -0.00000 0.00000 0.00001 0.00001 2.09704 A14 2.09522 -0.00000 0.00000 -0.00002 -0.00002 2.09520 A15 2.11114 0.00000 0.00000 0.00001 0.00001 2.11115 A16 2.08576 -0.00000 0.00000 -0.00003 -0.00003 2.08572 A17 2.08626 0.00000 0.00000 0.00002 0.00002 2.08628 A18 2.09044 -0.00000 0.00000 -0.00001 -0.00001 2.09043 A19 2.09586 0.00000 0.00000 0.00002 0.00002 2.09589 A20 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A21 2.10562 0.00000 0.00000 -0.00000 -0.00000 2.10561 A22 2.09798 0.00000 0.00000 0.00001 0.00001 2.09799 A23 2.07898 -0.00000 0.00000 -0.00001 -0.00001 2.07897 A24 1.91576 -0.00000 0.00000 -0.00009 -0.00009 1.91567 A25 1.89085 -0.00000 0.00000 0.00004 0.00004 1.89090 A26 2.00061 0.00001 0.00000 0.00004 0.00004 2.00064 A27 1.85475 0.00000 0.00000 0.00001 0.00001 1.85476 A28 1.90246 -0.00000 0.00000 -0.00005 -0.00005 1.90241 A29 1.89372 -0.00000 0.00000 0.00005 0.00005 1.89377 A30 1.96182 -0.00000 0.00000 -0.00001 -0.00001 1.96181 A31 2.01801 0.00001 0.00000 0.00006 0.00006 2.01807 A32 1.93403 -0.00000 0.00000 0.00001 0.00001 1.93403 A33 1.85630 -0.00000 0.00000 0.00007 0.00007 1.85637 A34 1.88154 0.00000 0.00000 0.00005 0.00005 1.88159 D1 -3.02111 0.00000 0.00000 0.00021 0.00021 -3.02090 D2 0.14394 0.00001 0.00000 0.00059 0.00059 0.14453 D3 0.14324 0.00000 0.00000 0.00006 0.00006 0.14331 D4 -2.97489 0.00001 0.00000 0.00044 0.00044 -2.97445 D5 -0.72436 -0.00001 0.00000 -0.00022 -0.00022 -0.72457 D6 2.44069 -0.00000 0.00000 0.00016 0.00016 2.44086 D7 2.53384 -0.00000 0.00000 -0.00069 -0.00069 2.53315 D8 -1.73105 -0.00000 0.00000 -0.00070 -0.00070 -1.73175 D9 0.38626 -0.00000 0.00000 -0.00058 -0.00058 0.38568 D10 -0.62907 0.00000 0.00000 -0.00055 -0.00055 -0.62962 D11 1.38923 0.00000 0.00000 -0.00056 -0.00056 1.38867 D12 -2.77665 0.00000 0.00000 -0.00044 -0.00044 -2.77709 D13 0.20305 -0.00000 0.00000 -0.00064 -0.00064 0.20241 D14 2.22135 -0.00000 0.00000 -0.00065 -0.00065 2.22070 D15 -1.94453 -0.00000 0.00000 -0.00053 -0.00053 -1.94506 D16 2.70672 0.00000 0.00000 -0.00053 -0.00053 2.70619 D17 0.46215 -0.00000 0.00000 -0.00058 -0.00058 0.46156 D18 -0.41409 -0.00000 0.00000 -0.00066 -0.00066 -0.41476 D19 -2.65867 -0.00000 0.00000 -0.00072 -0.00072 -2.65939 D20 -3.10921 0.00001 0.00000 0.00052 0.00052 -3.10869 D21 0.09334 0.00000 0.00000 0.00051 0.00051 0.09385 D22 0.00949 0.00000 0.00000 0.00015 0.00015 0.00964 D23 -3.07113 0.00000 0.00000 0.00014 0.00014 -3.07100 D24 3.08728 -0.00001 0.00000 -0.00059 -0.00059 3.08668 D25 -0.01643 -0.00001 0.00000 -0.00055 -0.00055 -0.01697 D26 -0.03154 -0.00000 0.00000 -0.00023 -0.00023 -0.03177 D27 -3.13524 -0.00000 0.00000 -0.00018 -0.00018 -3.13543 D28 0.01395 0.00000 0.00000 0.00004 0.00004 0.01399 D29 -3.12236 -0.00000 0.00000 0.00004 0.00004 -3.12232 D30 3.09514 0.00000 0.00000 0.00006 0.00006 3.09520 D31 -0.04118 0.00000 0.00000 0.00006 0.00006 -0.04112 D32 -0.01646 -0.00000 0.00000 -0.00017 -0.00017 -0.01663 D33 3.13338 -0.00000 0.00000 -0.00020 -0.00020 3.13318 D34 3.11986 -0.00000 0.00000 -0.00017 -0.00017 3.11969 D35 -0.01348 -0.00000 0.00000 -0.00020 -0.00020 -0.01368 D36 -0.00552 0.00000 0.00000 0.00010 0.00010 -0.00542 D37 -3.14092 0.00000 0.00000 0.00012 0.00012 -3.14081 D38 3.12783 0.00000 0.00000 0.00013 0.00013 3.12795 D39 -0.00758 0.00000 0.00000 0.00015 0.00015 -0.00743 D40 0.02964 0.00000 0.00000 0.00011 0.00011 0.02975 D41 3.13375 0.00000 0.00000 0.00006 0.00006 3.13381 D42 -3.11814 0.00000 0.00000 0.00009 0.00009 -3.11806 D43 -0.01403 0.00000 0.00000 0.00004 0.00004 -0.01399 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002243 0.001800 NO RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-4.214175D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4136 -DE/DX = 0.0 ! ! R2 R(1,13) 1.4901 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4924 -DE/DX = 0.0 ! ! R4 R(1,20) 2.7363 -DE/DX = 0.0 ! ! R5 R(2,3) 1.433 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4315 -DE/DX = 0.0 ! ! R7 R(3,4) 1.38 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0835 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0849 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4036 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3818 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0848 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0832 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R17 R(13,15) 1.1026 -DE/DX = 0.0 ! ! R18 R(13,16) 1.089 -DE/DX = 0.0 ! ! R19 R(17,18) 1.089 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0862 -DE/DX = 0.0 ! ! R21 R(17,20) 1.982 -DE/DX = 0.0 ! ! A1 A(2,1,13) 123.8665 -DE/DX = 0.0 ! ! A2 A(2,1,17) 121.5781 -DE/DX = 0.0 ! ! A3 A(2,1,20) 112.3412 -DE/DX = 0.0 ! ! A4 A(13,1,17) 114.544 -DE/DX = 0.0 ! ! A5 A(13,1,20) 107.3239 -DE/DX = 0.0 ! ! A6 A(1,2,3) 121.1464 -DE/DX = 0.0 ! ! A7 A(1,2,7) 120.675 -DE/DX = 0.0 ! ! A8 A(3,2,7) 118.165 -DE/DX = 0.0 ! ! A9 A(2,3,4) 120.6284 -DE/DX = 0.0 ! ! A10 A(2,3,12) 120.105 -DE/DX = 0.0 ! ! A11 A(4,3,12) 119.1758 -DE/DX = 0.0 ! ! A12 A(3,4,5) 119.8018 -DE/DX = 0.0 ! ! A13 A(3,4,11) 120.1513 -DE/DX = 0.0 ! ! A14 A(5,4,11) 120.0462 -DE/DX = 0.0 ! ! A15 A(4,5,6) 120.9599 -DE/DX = 0.0 ! ! A16 A(4,5,10) 119.5032 -DE/DX = 0.0 ! ! A17 A(6,5,10) 119.5352 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.7726 -DE/DX = 0.0 ! ! A19 A(5,6,9) 120.0856 -DE/DX = 0.0 ! ! A20 A(7,6,9) 120.1409 -DE/DX = 0.0 ! ! A21 A(2,7,6) 120.6428 -DE/DX = 0.0 ! ! A22 A(2,7,8) 120.2059 -DE/DX = 0.0 ! ! A23 A(6,7,8) 119.1162 -DE/DX = 0.0 ! ! A24 A(1,13,14) 109.7597 -DE/DX = 0.0 ! ! A25 A(1,13,15) 108.3404 -DE/DX = 0.0 ! ! A26 A(1,13,16) 114.6284 -DE/DX = 0.0 ! ! A27 A(14,13,15) 106.27 -DE/DX = 0.0 ! ! A28 A(14,13,16) 108.9998 -DE/DX = 0.0 ! ! A29 A(15,13,16) 108.5053 -DE/DX = 0.0 ! ! A30 A(1,17,18) 112.4031 -DE/DX = 0.0 ! ! A31 A(1,17,19) 115.6271 -DE/DX = 0.0 ! ! A32 A(18,17,19) 110.8119 -DE/DX = 0.0 ! ! A33 A(18,17,20) 106.3621 -DE/DX = 0.0 ! ! A34 A(19,17,20) 107.8071 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -173.0849 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 8.2809 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 8.2109 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) -170.4233 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -41.5151 -DE/DX = 0.0 ! ! D6 D(20,1,2,7) 139.8507 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 145.1388 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -99.2217 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 22.098 -DE/DX = 0.0 ! ! D10 D(17,1,13,14) -36.0748 -DE/DX = 0.0 ! ! D11 D(17,1,13,15) 79.5647 -DE/DX = 0.0 ! ! D12 D(17,1,13,16) -159.1156 -DE/DX = 0.0 ! ! D13 D(20,1,13,14) 11.597 -DE/DX = 0.0 ! ! D14 D(20,1,13,15) 127.2365 -DE/DX = 0.0 ! ! D15 D(20,1,13,16) -111.4438 -DE/DX = 0.0 ! ! D16 D(2,1,17,18) 155.0534 -DE/DX = 0.0 ! ! D17 D(2,1,17,19) 26.4456 -DE/DX = 0.0 ! ! D18 D(13,1,17,18) -23.7638 -DE/DX = 0.0 ! ! D19 D(13,1,17,19) -152.3715 -DE/DX = 0.0 ! ! D20 D(1,2,3,4) -178.115 -DE/DX = 0.0 ! ! D21 D(1,2,3,12) 5.3772 -DE/DX = 0.0 ! ! D22 D(7,2,3,4) 0.5525 -DE/DX = 0.0 ! ! D23 D(7,2,3,12) -175.9553 -DE/DX = 0.0 ! ! D24 D(1,2,7,6) 176.854 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) -0.9726 -DE/DX = 0.0 ! ! D26 D(3,2,7,6) -1.8201 -DE/DX = 0.0 ! ! D27 D(3,2,7,8) -179.6467 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 0.8018 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) -178.8959 -DE/DX = 0.0 ! ! D30 D(12,3,4,5) 177.3417 -DE/DX = 0.0 ! ! D31 D(12,3,4,11) -2.356 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -0.9528 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 179.5179 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 178.7453 -DE/DX = 0.0 ! ! D35 D(11,4,5,10) -0.784 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -0.3106 -DE/DX = 0.0 ! ! D37 D(4,5,6,9) -179.9549 -DE/DX = 0.0 ! ! D38 D(10,5,6,7) 179.2186 -DE/DX = 0.0 ! ! D39 D(10,5,6,9) -0.4258 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) 1.7043 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) 179.5543 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) -178.6515 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) -0.8015 -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 0.212763D+01 0.540788D+01 0.180388D+02 x 0.308197D-01 0.783360D-01 0.261301D+00 y -0.176934D+01 -0.449721D+01 -0.150011D+02 z 0.118122D+01 0.300236D+01 0.100148D+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 0.118448D+03 0.175522D+02 0.195294D+02 aniso 0.104341D+03 0.154617D+02 0.172035D+02 xx 0.753869D+02 0.111712D+02 0.124296D+02 yx 0.242377D+02 0.359166D+01 0.399626D+01 yy 0.104088D+03 0.154243D+02 0.171618D+02 zx -0.634113D+01 -0.939659D+00 -0.104551D+01 zy -0.179600D+02 -0.266140D+01 -0.296121D+01 zz 0.175868D+03 0.260610D+02 0.289968D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.55289611 0.07202399 0.13319566 6 0.26983759 2.31533127 1.55561697 6 1.70340379 4.53633414 0.96824981 6 1.46416604 6.69313314 2.41448418 6 -0.17604662 6.70653894 4.50310993 6 -1.61075878 4.56406916 5.12516133 6 -1.42446046 2.40930998 3.66220238 1 -2.53030185 0.76289337 4.16862397 1 -2.86950404 4.60439761 6.74280111 1 -0.34645377 8.40476729 5.64399348 1 2.53128333 8.37707364 1.93645674 1 2.91024846 4.57223487 -0.68544848 6 -1.06841247 -2.20706965 0.45833158 1 -1.35659802 -3.12760293 -1.37208017 1 -0.04220542 -3.57762840 1.64587732 1 -2.90093397 -1.83999990 1.31966875 6 2.58065614 -0.19965473 -1.80801060 1 3.09230582 -2.16546868 -2.13795101 1 4.25503818 0.94949067 -1.50943431 35 0.91421394 0.99696300 -4.94190664 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.212763D+01 0.540788D+01 0.180388D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.212763D+01 0.540788D+01 0.180388D+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 0.118448D+03 0.175522D+02 0.195294D+02 aniso 0.104341D+03 0.154617D+02 0.172035D+02 xx 0.759729D+02 0.112580D+02 0.125262D+02 yx 0.712918D+01 0.105643D+01 0.117544D+01 yy 0.137266D+03 0.203407D+02 0.226321D+02 zx -0.249559D+02 -0.369809D+01 -0.411468D+01 zy 0.399555D+02 0.592080D+01 0.658778D+01 zz 0.142105D+03 0.210578D+02 0.234299D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-15\Freq\RB3LYP\6-31G(d)\C9H10Br1(1+)\BESSELMAN\14-O ct-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C9H10Br(+1) R-bromonium alpha-methylstyrene\\1,1\C,0.293856 7652,-0.0351834991,0.0665885659\C,0.164187438,-0.0030821172,1.47385252 98\C,0.9272969699,0.913939562,2.2676879637\C,0.820641411,0.9103198633, 3.6435427471\C,-0.0311395313,-0.011595747,4.2756311294\C,-0.7942676257 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THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 28 minutes 28.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 23.1 seconds. File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 14 15:36:19 2020.