Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/533289/Gau-23135.inp" -scrdir="/scratch/webmo-13362/533289/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23136. 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) S-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 Br 1 B15 2 A14 3 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 H 17 B19 1 A18 2 D17 0 Variables: B1 1.49487 B2 1.34325 B3 1.3425 B4 1.34263 B5 1.34195 B6 1.34229 B7 1.10331 B8 1.10392 B9 1.10407 B10 1.10435 B11 1.1037 B12 1.76362 B13 1.11394 B14 1.11296 B15 1.89886 B16 1.51624 B17 1.1127 B18 1.11345 B19 1.11339 A1 121.48189 A2 120.35165 A3 120.08175 A4 119.77867 A5 119.28056 A6 119.56793 A7 119.96396 A8 120.02622 A9 120.0716 A10 119.78129 A11 114.18777 A12 114.86979 A13 115.30409 A14 115.45299 A15 121.17542 A16 110.00295 A17 110.87035 A18 110.25127 D1 178.72136 D2 -0.0442 D3 0.37862 D4 -0.39697 D5 179.93283 D6 179.49302 D7 179.74877 D8 -179.63486 D9 179.3781 D10 67.0633 D11 -148.00064 D12 2.43714 D13 136.65765 D14 -74.72739 D15 -166.97233 D16 72.5832 D17 -47.88161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4949 estimate D2E/DX2 ! ! R2 R(1,13) 1.7636 estimate D2E/DX2 ! ! R3 R(1,16) 1.8989 estimate D2E/DX2 ! ! R4 R(1,17) 1.5162 estimate D2E/DX2 ! ! R5 R(2,3) 1.3432 estimate D2E/DX2 ! ! R6 R(2,7) 1.3423 estimate D2E/DX2 ! ! R7 R(3,4) 1.3425 estimate D2E/DX2 ! ! R8 R(3,12) 1.1037 estimate D2E/DX2 ! ! R9 R(4,5) 1.3426 estimate D2E/DX2 ! ! R10 R(4,11) 1.1044 estimate D2E/DX2 ! ! R11 R(5,6) 1.3419 estimate D2E/DX2 ! ! R12 R(5,10) 1.1041 estimate D2E/DX2 ! ! R13 R(6,7) 1.3419 estimate D2E/DX2 ! ! R14 R(6,9) 1.1039 estimate D2E/DX2 ! ! R15 R(7,8) 1.1033 estimate D2E/DX2 ! ! R16 R(13,14) 1.1139 estimate D2E/DX2 ! ! R17 R(13,15) 1.113 estimate D2E/DX2 ! ! R18 R(13,16) 1.9008 estimate D2E/DX2 ! ! R19 R(17,18) 1.1127 estimate D2E/DX2 ! ! R20 R(17,19) 1.1134 estimate D2E/DX2 ! ! R21 R(17,20) 1.1134 estimate D2E/DX2 ! ! A1 A(2,1,13) 114.1878 estimate D2E/DX2 ! ! A2 A(2,1,16) 115.453 estimate D2E/DX2 ! ! A3 A(2,1,17) 121.1754 estimate D2E/DX2 ! ! A4 A(13,1,17) 113.6508 estimate D2E/DX2 ! ! A5 A(16,1,17) 115.9148 estimate D2E/DX2 ! ! A6 A(1,2,3) 121.4819 estimate D2E/DX2 ! ! A7 A(1,2,7) 119.2318 estimate D2E/DX2 ! ! A8 A(3,2,7) 119.2806 estimate D2E/DX2 ! ! A9 A(2,3,4) 120.3516 estimate D2E/DX2 ! ! A10 A(2,3,12) 119.8646 estimate D2E/DX2 ! ! A11 A(4,3,12) 119.7813 estimate D2E/DX2 ! ! A12 A(3,4,5) 120.0818 estimate D2E/DX2 ! ! A13 A(3,4,11) 120.0716 estimate D2E/DX2 ! ! A14 A(5,4,11) 119.8454 estimate D2E/DX2 ! ! A15 A(4,5,6) 119.7787 estimate D2E/DX2 ! ! A16 A(4,5,10) 120.1951 estimate D2E/DX2 ! ! A17 A(6,5,10) 120.0262 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.923 estimate D2E/DX2 ! ! A19 A(5,6,9) 120.1122 estimate D2E/DX2 ! ! A20 A(7,6,9) 119.964 estimate D2E/DX2 ! ! A21 A(2,7,6) 120.5819 estimate D2E/DX2 ! ! A22 A(2,7,8) 119.5679 estimate D2E/DX2 ! ! A23 A(6,7,8) 119.8477 estimate D2E/DX2 ! ! A24 A(1,13,14) 114.8698 estimate D2E/DX2 ! ! A25 A(1,13,15) 115.3041 estimate D2E/DX2 ! ! A26 A(14,13,15) 122.2547 estimate D2E/DX2 ! ! A27 A(14,13,16) 113.5675 estimate D2E/DX2 ! ! A28 A(15,13,16) 113.804 estimate D2E/DX2 ! ! A29 A(1,17,18) 110.003 estimate D2E/DX2 ! ! A30 A(1,17,19) 110.8703 estimate D2E/DX2 ! ! A31 A(1,17,20) 110.2513 estimate D2E/DX2 ! ! A32 A(18,17,19) 108.8464 estimate D2E/DX2 ! ! A33 A(18,17,20) 108.0725 estimate D2E/DX2 ! ! A34 A(19,17,20) 108.7322 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 67.0633 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -113.8179 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 136.6576 estimate D2E/DX2 ! ! D4 D(16,1,2,7) -44.2236 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -74.7274 estimate D2E/DX2 ! ! D6 D(17,1,2,7) 104.3914 estimate D2E/DX2 ! ! D7 D(2,1,13,14) -148.0006 estimate D2E/DX2 ! ! D8 D(2,1,13,15) 2.4371 estimate D2E/DX2 ! ! D9 D(17,1,13,14) -3.2921 estimate D2E/DX2 ! ! D10 D(17,1,13,15) 147.1456 estimate D2E/DX2 ! ! D11 D(2,1,17,18) -166.9723 estimate D2E/DX2 ! ! D12 D(2,1,17,19) 72.5832 estimate D2E/DX2 ! ! D13 D(2,1,17,20) -47.8816 estimate D2E/DX2 ! ! D14 D(13,1,17,18) 51.0501 estimate D2E/DX2 ! ! D15 D(13,1,17,19) -69.3944 estimate D2E/DX2 ! ! D16 D(13,1,17,20) 170.1408 estimate D2E/DX2 ! ! D17 D(16,1,17,18) -18.4932 estimate D2E/DX2 ! ! D18 D(16,1,17,19) -138.9377 estimate D2E/DX2 ! ! D19 D(16,1,17,20) 100.5975 estimate D2E/DX2 ! ! D20 D(1,2,3,4) 178.7214 estimate D2E/DX2 ! ! D21 D(1,2,3,12) -0.7005 estimate D2E/DX2 ! ! D22 D(7,2,3,4) -0.397 estimate D2E/DX2 ! ! D23 D(7,2,3,12) -179.8188 estimate D2E/DX2 ! ! D24 D(1,2,7,6) -178.6302 estimate D2E/DX2 ! ! D25 D(1,2,7,8) 0.7944 estimate D2E/DX2 ! ! D26 D(3,2,7,6) 0.5082 estimate D2E/DX2 ! ! D27 D(3,2,7,8) 179.9328 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -0.0442 estimate D2E/DX2 ! ! D29 D(2,3,4,11) -179.6349 estimate D2E/DX2 ! ! D30 D(12,3,4,5) 179.3781 estimate D2E/DX2 ! ! D31 D(12,3,4,11) -0.2126 estimate D2E/DX2 ! ! D32 D(3,4,5,6) 0.3786 estimate D2E/DX2 ! ! D33 D(3,4,5,10) -179.6389 estimate D2E/DX2 ! ! D34 D(11,4,5,6) 179.9702 estimate D2E/DX2 ! ! D35 D(11,4,5,10) -0.0473 estimate D2E/DX2 ! ! D36 D(4,5,6,7) -0.2687 estimate D2E/DX2 ! ! D37 D(4,5,6,9) -179.9382 estimate D2E/DX2 ! ! D38 D(10,5,6,7) 179.7488 estimate D2E/DX2 ! ! D39 D(10,5,6,9) 0.0792 estimate D2E/DX2 ! ! D40 D(5,6,7,2) -0.177 estimate D2E/DX2 ! ! D41 D(5,6,7,8) -179.6 estimate D2E/DX2 ! ! D42 D(9,6,7,2) 179.493 estimate D2E/DX2 ! ! D43 D(9,6,7,8) 0.07 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 1.494867 3 6 0 1.145530 0.000000 2.196351 4 6 0 1.119200 0.025851 3.538344 5 6 0 -0.055483 0.052806 4.188007 6 6 0 -1.202562 0.046118 3.491593 7 6 0 -1.171212 0.018015 2.150365 8 1 0 -2.114993 0.019225 1.578894 9 1 0 -2.171477 0.069198 4.020092 10 1 0 -0.079255 0.080106 5.291482 11 1 0 2.063858 0.031820 4.110345 12 1 0 2.114028 -0.011701 1.667175 13 6 0 0.626966 -1.481588 -0.722604 14 1 0 1.149859 -1.343033 -1.696384 15 1 0 0.917193 -2.277214 -0.000504 16 35 0 -1.246936 -1.176794 -0.816074 17 6 0 0.341716 1.251455 -0.784895 18 1 0 0.061222 1.118993 -1.853484 19 1 0 1.431215 1.472880 -0.723796 20 1 0 -0.223358 2.123482 -0.385009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494867 0.000000 3 C 2.477135 1.343250 0.000000 4 C 3.711220 2.330037 1.342500 0.000000 5 C 4.188708 2.694229 2.326352 1.342635 0.000000 6 C 3.693170 2.331351 2.682036 2.322321 1.341949 7 C 2.448700 1.342289 2.317268 2.678158 2.323370 8 H 2.639407 2.116748 3.318529 3.781467 3.324181 9 H 4.569600 3.331195 3.785942 3.326036 2.122709 10 H 5.292682 3.798287 3.329617 2.124319 1.104069 11 H 4.599506 3.331853 2.123137 1.104355 2.120867 12 H 2.692345 2.121071 1.103699 2.119520 3.326489 13 C 1.763617 2.739593 3.314259 4.546465 5.189817 14 H 2.450231 3.648287 4.117906 5.410838 6.166626 15 H 2.454984 2.874558 3.172383 4.227099 4.890677 16 Br 1.898860 2.877523 4.022865 5.099599 5.288885 17 C 1.516235 2.623018 3.331679 4.560370 5.130719 18 H 2.165940 3.530914 4.339244 5.602329 6.135959 19 H 2.177529 3.023280 3.283025 4.511882 5.324724 20 H 2.169630 2.844819 3.611987 4.647065 5.022784 6 7 8 9 10 6 C 0.000000 7 C 1.341889 0.000000 8 H 2.119357 1.103315 0.000000 9 H 1.103920 2.121091 2.442363 0.000000 10 H 2.121927 3.326085 4.234531 2.448253 0.000000 11 H 3.324539 3.782511 4.885816 4.236461 2.447519 12 H 3.785712 3.320716 4.230055 4.889613 4.237278 13 C 4.841541 3.706239 3.881710 5.720960 6.253549 14 H 5.863338 4.694390 4.821042 6.760456 7.236458 15 H 4.699572 3.775679 4.118529 5.586656 5.878349 16 Br 4.478111 3.198916 2.814224 5.078954 6.343935 17 C 4.703827 3.525064 3.625094 5.549934 6.202551 18 H 5.596255 4.331496 4.210299 6.370707 7.221466 19 H 5.171261 4.141263 4.471139 6.119982 6.356486 20 H 4.505810 3.429218 3.444284 5.236427 6.034791 11 12 13 14 15 11 H 0.000000 12 H 2.444072 0.000000 13 C 5.264262 3.175369 0.000000 14 H 6.036863 3.743741 1.113940 0.000000 15 H 4.852377 3.057142 1.112960 1.950086 0.000000 16 Br 6.057368 4.338207 1.900827 2.558751 2.561158 17 C 5.330727 3.278612 2.748595 2.866231 3.660321 18 H 6.384336 4.229364 2.891709 2.696551 3.962379 19 H 5.083877 2.896024 3.061977 2.992400 3.853645 20 H 5.460276 3.772775 3.719348 3.952487 4.562327 16 17 18 19 20 16 Br 0.000000 17 C 2.901927 0.000000 18 H 2.838686 1.112703 0.000000 19 H 3.768525 1.113449 1.810611 0.000000 20 H 3.482147 1.113394 1.801778 1.809881 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 -0.582283 0.677522 0.315651 2 6 0 0.847292 0.281003 0.132032 3 6 0 1.740472 1.114920 -0.425760 4 6 0 3.024390 0.745069 -0.556416 5 6 0 3.423576 -0.463230 -0.128246 6 6 0 2.533483 -1.302345 0.423522 7 6 0 1.250778 -0.929060 0.549984 8 1 0 0.521354 -1.617377 1.009837 9 1 0 2.855887 -2.296722 0.778359 10 1 0 4.480208 -0.767000 -0.229350 11 1 0 3.756060 1.436682 -1.010212 12 1 0 1.419826 2.113314 -0.770067 13 6 0 -1.475482 0.879428 -1.191591 14 1 0 -2.274957 1.654563 -1.162145 15 1 0 -0.902498 0.652016 -2.118227 16 35 0 -1.861951 -0.651574 -0.133376 17 6 0 -0.993031 1.652882 1.401435 18 1 0 -2.098342 1.637579 1.528562 19 1 0 -0.674742 2.688675 1.145318 20 1 0 -0.529680 1.366218 2.372402 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1127932 0.6053341 0.5454080 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 774.1475168971 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) = -2920.32051962 A.U. after 17 cycles NFock= 17 Conv=0.88D-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 -- -483.17858 -62.13977 -56.65885 -56.65764 -56.65471 Alpha occ. eigenvalues -- -10.47468 -10.46245 -10.36898 -10.34946 -10.32924 Alpha occ. eigenvalues -- -10.32841 -10.31603 -10.31540 -10.31356 -8.85108 Alpha occ. eigenvalues -- -6.80182 -6.79789 -6.78787 -2.91985 -2.91965 Alpha occ. eigenvalues -- -2.91134 -2.90819 -2.90644 -1.11785 -1.02909 Alpha occ. eigenvalues -- -0.94578 -0.90095 -0.89595 -0.86239 -0.79656 Alpha occ. eigenvalues -- -0.75448 -0.72938 -0.68784 -0.66204 -0.63276 Alpha occ. eigenvalues -- -0.62434 -0.60483 -0.58928 -0.58282 -0.57418 Alpha occ. eigenvalues -- -0.56172 -0.54898 -0.52595 -0.50972 -0.49609 Alpha occ. eigenvalues -- -0.48565 -0.47592 -0.40164 -0.39889 Alpha virt. eigenvalues -- -0.24553 -0.18163 -0.15369 -0.12967 -0.10314 Alpha virt. eigenvalues -- -0.07232 -0.05318 -0.03755 -0.02408 -0.00159 Alpha virt. eigenvalues -- 0.00411 0.01445 0.02772 0.03618 0.06492 Alpha virt. eigenvalues -- 0.07624 0.07968 0.09928 0.11078 0.16900 Alpha virt. eigenvalues -- 0.18636 0.19590 0.20589 0.22362 0.22637 Alpha virt. eigenvalues -- 0.24217 0.26910 0.28102 0.29859 0.31075 Alpha virt. eigenvalues -- 0.33060 0.34366 0.37733 0.39503 0.40862 Alpha virt. eigenvalues -- 0.41930 0.44671 0.46012 0.46591 0.47775 Alpha virt. eigenvalues -- 0.48777 0.49088 0.49592 0.50477 0.51183 Alpha virt. eigenvalues -- 0.53610 0.55707 0.58162 0.60394 0.63342 Alpha virt. eigenvalues -- 0.64331 0.65578 0.67499 0.67685 0.68901 Alpha virt. eigenvalues -- 0.70434 0.70874 0.71886 0.72227 0.73679 Alpha virt. eigenvalues -- 0.75579 0.76956 0.78923 0.79641 0.84601 Alpha virt. eigenvalues -- 0.85278 0.87547 0.90477 0.95435 0.99656 Alpha virt. eigenvalues -- 1.02743 1.06938 1.07822 1.10942 1.13713 Alpha virt. eigenvalues -- 1.16778 1.27069 1.28234 1.31577 1.34589 Alpha virt. eigenvalues -- 1.35454 1.36761 1.37915 1.39008 1.44353 Alpha virt. eigenvalues -- 1.45350 1.53201 1.57359 1.65377 1.71613 Alpha virt. eigenvalues -- 1.71746 1.74021 1.78246 1.79088 1.80616 Alpha virt. eigenvalues -- 1.82722 1.84713 1.86552 1.90088 1.95548 Alpha virt. eigenvalues -- 1.99320 2.00648 2.03879 2.04697 2.06924 Alpha virt. eigenvalues -- 2.08234 2.10294 2.14827 2.17007 2.19051 Alpha virt. eigenvalues -- 2.21911 2.22548 2.25473 2.29431 2.46584 Alpha virt. eigenvalues -- 2.47375 2.49701 2.62353 2.65387 2.67302 Alpha virt. eigenvalues -- 2.69034 2.71725 2.78952 2.98678 3.42181 Alpha virt. eigenvalues -- 3.87323 3.98887 3.99666 4.02053 4.03531 Alpha virt. eigenvalues -- 4.20230 4.23914 4.30879 4.60745 8.44281 Alpha virt. eigenvalues -- 74.36470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290016 0.305979 -0.070211 0.007966 0.000467 0.009269 2 C 0.305979 4.719772 0.555905 -0.015771 -0.040779 -0.019811 3 C -0.070211 0.555905 4.932013 0.547690 -0.041603 -0.060098 4 C 0.007966 -0.015771 0.547690 4.806032 0.570948 -0.022318 5 C 0.000467 -0.040779 -0.041603 0.570948 4.789859 0.574539 6 C 0.009269 -0.019811 -0.060098 -0.022318 0.574539 4.798023 7 C -0.078555 0.543169 -0.031262 -0.061181 -0.041015 0.550249 8 H -0.016614 -0.066409 0.005793 0.000626 0.005405 -0.028413 9 H -0.000256 0.004177 0.001398 0.004670 -0.036997 0.357515 10 H 0.000011 0.001182 0.005298 -0.039524 0.360461 -0.039220 11 H -0.000232 0.003773 -0.036163 0.358467 -0.036987 0.004670 12 H -0.009260 -0.059903 0.360850 -0.032952 0.005327 0.000527 13 C 0.212875 -0.028468 -0.005729 0.000087 0.000042 -0.000193 14 H -0.016304 0.000062 0.000199 0.000002 -0.000000 0.000002 15 H -0.015239 0.003696 0.001298 -0.000046 -0.000015 -0.000017 16 Br 0.175754 -0.043082 0.004350 -0.000239 -0.000021 0.000311 17 C 0.347575 -0.042445 -0.001028 0.000050 0.000029 -0.000114 18 H -0.029084 0.004438 -0.000032 0.000002 -0.000000 0.000002 19 H -0.024143 -0.003655 0.001527 0.000012 -0.000001 0.000011 20 H -0.031497 -0.002506 -0.000034 -0.000015 -0.000006 -0.000046 7 8 9 10 11 12 1 C -0.078555 -0.016614 -0.000256 0.000011 -0.000232 -0.009260 2 C 0.543169 -0.066409 0.004177 0.001182 0.003773 -0.059903 3 C -0.031262 0.005793 0.001398 0.005298 -0.036163 0.360850 4 C -0.061181 0.000626 0.004670 -0.039524 0.358467 -0.032952 5 C -0.041015 0.005405 -0.036997 0.360461 -0.036987 0.005327 6 C 0.550249 -0.028413 0.357515 -0.039220 0.004670 0.000527 7 C 4.961852 0.359038 -0.036389 0.005483 0.001428 0.005997 8 H 0.359038 0.598317 -0.006475 -0.000207 0.000023 -0.000208 9 H -0.036389 -0.006475 0.543538 -0.006089 -0.000200 0.000023 10 H 0.005483 -0.000207 -0.006089 0.540541 -0.005983 -0.000197 11 H 0.001428 0.000023 -0.000200 -0.005983 0.540200 -0.006357 12 H 0.005997 -0.000208 0.000023 -0.000197 -0.006357 0.579436 13 C 0.001149 0.000606 0.000002 0.000000 -0.000004 0.002262 14 H -0.000054 -0.000009 -0.000000 0.000000 -0.000000 -0.000116 15 H 0.000550 0.000001 0.000000 -0.000000 0.000001 0.000315 16 Br -0.008253 0.005076 0.000001 -0.000000 0.000003 0.000078 17 C -0.001794 0.000290 0.000001 -0.000000 -0.000000 0.000481 18 H -0.000011 -0.000018 -0.000000 0.000000 -0.000000 -0.000034 19 H -0.000068 -0.000020 0.000000 -0.000000 -0.000001 0.000752 20 H 0.001468 0.000221 0.000001 -0.000000 0.000000 0.000039 13 14 15 16 17 18 1 C 0.212875 -0.016304 -0.015239 0.175754 0.347575 -0.029084 2 C -0.028468 0.000062 0.003696 -0.043082 -0.042445 0.004438 3 C -0.005729 0.000199 0.001298 0.004350 -0.001028 -0.000032 4 C 0.000087 0.000002 -0.000046 -0.000239 0.000050 0.000002 5 C 0.000042 -0.000000 -0.000015 -0.000021 0.000029 -0.000000 6 C -0.000193 0.000002 -0.000017 0.000311 -0.000114 0.000002 7 C 0.001149 -0.000054 0.000550 -0.008253 -0.001794 -0.000011 8 H 0.000606 -0.000009 0.000001 0.005076 0.000290 -0.000018 9 H 0.000002 -0.000000 0.000000 0.000001 0.000001 -0.000000 10 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 H -0.000004 -0.000000 0.000001 0.000003 -0.000000 -0.000000 12 H 0.002262 -0.000116 0.000315 0.000078 0.000481 -0.000034 13 C 5.312240 0.355908 0.357699 0.140661 -0.038137 -0.001814 14 H 0.355908 0.427192 -0.015669 -0.026953 0.002986 0.000957 15 H 0.357699 -0.015669 0.412793 -0.025288 0.000795 -0.000028 16 Br 0.140661 -0.026953 -0.025288 34.503405 -0.049885 -0.002300 17 C -0.038137 0.002986 0.000795 -0.049885 5.139750 0.359982 18 H -0.001814 0.000957 -0.000028 -0.002300 0.359982 0.516623 19 H -0.005590 0.000282 0.000130 0.004399 0.368775 -0.021195 20 H 0.003695 -0.000061 -0.000044 -0.001436 0.371329 -0.022091 19 20 1 C -0.024143 -0.031497 2 C -0.003655 -0.002506 3 C 0.001527 -0.000034 4 C 0.000012 -0.000015 5 C -0.000001 -0.000006 6 C 0.000011 -0.000046 7 C -0.000068 0.001468 8 H -0.000020 0.000221 9 H 0.000000 0.000001 10 H -0.000000 -0.000000 11 H -0.000001 0.000000 12 H 0.000752 0.000039 13 C -0.005590 0.003695 14 H 0.000282 -0.000061 15 H 0.000130 -0.000044 16 Br 0.004399 -0.001436 17 C 0.368775 0.371329 18 H -0.021195 -0.022091 19 H 0.472793 -0.020825 20 H -0.020825 0.479111 Mulliken charges: 1 1 C -0.058519 2 C 0.180675 3 C -0.170161 4 C -0.124505 5 C -0.109652 6 C -0.124887 7 C -0.171802 8 H 0.142977 9 H 0.175079 10 H 0.178243 11 H 0.177362 12 H 0.152939 13 C -0.307291 14 H 0.271579 15 H 0.279067 16 Br 0.323418 17 C -0.458638 18 H 0.194604 19 H 0.226816 20 H 0.222695 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058519 2 C 0.180675 3 C -0.017222 4 C 0.052857 5 C 0.068592 6 C 0.050192 7 C -0.028824 13 C 0.243355 16 Br 0.323418 17 C 0.185477 Electronic spatial extent (au): = 2036.4290 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6806 Y= 1.6504 Z= -0.7513 Tot= 3.2363 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9108 YY= -57.1938 ZZ= -62.6563 XY= -2.7662 XZ= 0.5472 YZ= -2.5352 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6762 YY= -2.6069 ZZ= -8.0693 XY= -2.7662 XZ= 0.5472 YZ= -2.5352 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.6240 YYY= -13.2004 ZZZ= -7.1171 XYY= -22.7564 XXY= -10.2903 XXZ= -13.6253 XZZ= -31.5833 YZZ= 0.2191 YYZ= 1.9270 XYZ= -5.0288 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1421.8359 YYYY= -439.4669 ZZZZ= -253.7201 XXXY= 15.3318 XXXZ= -12.6626 YYYX= 24.1845 YYYZ= -4.8770 ZZZX= 12.3822 ZZZY= 4.1527 XXYY= -312.1232 XXZZ= -329.3404 YYZZ= -115.3705 XXYZ= -22.1598 YYXZ= 4.5178 ZZXY= 8.4822 N-N= 7.741475168971D+02 E-N=-8.469353163543D+03 KE= 2.901733216634D+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 0.077912776 -0.030171057 -0.008456095 2 6 -0.012472440 -0.004846692 -0.058968261 3 6 0.069730102 -0.000616143 -0.034998390 4 6 0.059611397 0.001611132 0.035225856 5 6 -0.001526519 0.001432039 0.070487363 6 6 -0.063300270 0.002261683 0.032690518 7 6 -0.063751411 0.001699488 -0.029722879 8 1 0.006493966 -0.000334795 0.006615906 9 1 0.009416256 -0.000508833 -0.005781950 10 1 0.000439635 -0.000638209 -0.011084345 11 1 -0.009012974 -0.000386764 -0.007095494 12 1 -0.007696225 -0.000474075 0.005081448 13 6 0.017082558 0.051171307 0.027532060 14 1 -0.010659386 -0.006201576 0.015126793 15 1 -0.007123733 0.011277176 -0.013721718 16 35 -0.055655657 -0.022882569 -0.020719297 17 6 -0.010169325 0.006960424 -0.010824694 18 1 0.005959202 0.004224696 0.009943481 19 1 -0.011730980 -0.004087813 0.002445783 20 1 0.006453029 -0.009489418 -0.003776086 ------------------------------------------------------------------- Cartesian Forces: Max 0.077912776 RMS 0.027790729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067567241 RMS 0.018179672 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 --- 0.00551 0.00834 0.02032 0.02195 0.02844 Eigenvalues --- 0.02846 0.02849 0.02851 0.02852 0.02855 Eigenvalues --- 0.02856 0.02857 0.02870 0.04227 0.05701 Eigenvalues --- 0.05819 0.10805 0.15769 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18269 0.19406 Eigenvalues --- 0.20631 0.21286 0.22000 0.22000 0.23483 Eigenvalues --- 0.24997 0.30732 0.32186 0.32238 0.32243 Eigenvalues --- 0.32289 0.32316 0.32922 0.33205 0.33236 Eigenvalues --- 0.33252 0.33276 0.33318 0.50082 0.50340 Eigenvalues --- 0.56557 0.56655 0.56697 0.56759 RFO step: Lambda=-7.39601421D-02 EMin= 5.51183105D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.661 Iteration 1 RMS(Cart)= 0.04085004 RMS(Int)= 0.00111336 Iteration 2 RMS(Cart)= 0.00100149 RMS(Int)= 0.00044162 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00044162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82489 0.00245 0.00000 0.00402 0.00402 2.82891 R2 3.33275 -0.06695 0.00000 -0.19980 -0.20044 3.13231 R3 3.58833 0.04833 0.00000 0.11896 0.11756 3.70589 R4 2.86527 -0.00297 0.00000 -0.00515 -0.00515 2.86012 R5 2.53837 0.06399 0.00000 0.06644 0.06645 2.60483 R6 2.53656 0.06757 0.00000 0.07003 0.07004 2.60660 R7 2.53696 0.05697 0.00000 0.05869 0.05868 2.59564 R8 2.08569 -0.00918 0.00000 -0.01493 -0.01493 2.07076 R9 2.53721 0.06128 0.00000 0.06292 0.06291 2.60012 R10 2.08693 -0.01139 0.00000 -0.01854 -0.01854 2.06839 R11 2.53592 0.06124 0.00000 0.06284 0.06283 2.59875 R12 2.08639 -0.01110 0.00000 -0.01806 -0.01806 2.06833 R13 2.53580 0.05759 0.00000 0.05941 0.05942 2.59522 R14 2.08611 -0.01104 0.00000 -0.01796 -0.01796 2.06815 R15 2.08496 -0.00898 0.00000 -0.01458 -0.01458 2.07038 R16 2.10504 -0.01900 0.00000 -0.03172 -0.03172 2.07332 R17 2.10319 -0.01882 0.00000 -0.03135 -0.03135 2.07184 R18 3.59204 0.01833 0.00000 0.05641 0.05838 3.65042 R19 2.10270 -0.01155 0.00000 -0.01923 -0.01923 2.08347 R20 2.10411 -0.01216 0.00000 -0.02028 -0.02028 2.08384 R21 2.10401 -0.01206 0.00000 -0.02011 -0.02011 2.08390 A1 1.99295 -0.00028 0.00000 0.00321 0.00366 1.99661 A2 2.01503 -0.00106 0.00000 -0.00528 -0.00521 2.00982 A3 2.11491 0.00161 0.00000 -0.00132 -0.00206 2.11285 A4 1.98358 -0.00143 0.00000 0.00187 0.00253 1.98611 A5 2.02309 -0.00375 0.00000 -0.01119 -0.01070 2.01239 A6 2.12026 -0.01315 0.00000 -0.02746 -0.02748 2.09278 A7 2.08099 0.01151 0.00000 0.02286 0.02283 2.10382 A8 2.08184 0.00163 0.00000 0.00450 0.00451 2.08635 A9 2.10053 -0.00240 0.00000 -0.00504 -0.00503 2.09550 A10 2.09203 0.00200 0.00000 0.00478 0.00477 2.09680 A11 2.09058 0.00040 0.00000 0.00027 0.00027 2.09084 A12 2.09582 0.00123 0.00000 0.00189 0.00187 2.09769 A13 2.09564 -0.00208 0.00000 -0.00509 -0.00508 2.09057 A14 2.09170 0.00086 0.00000 0.00322 0.00322 2.09492 A15 2.09053 0.00186 0.00000 0.00301 0.00299 2.09352 A16 2.09780 -0.00114 0.00000 -0.00211 -0.00210 2.09570 A17 2.09485 -0.00071 0.00000 -0.00090 -0.00089 2.09396 A18 2.09305 -0.00014 0.00000 -0.00051 -0.00051 2.09254 A19 2.09635 0.00066 0.00000 0.00193 0.00194 2.09829 A20 2.09377 -0.00052 0.00000 -0.00142 -0.00142 2.09235 A21 2.10455 -0.00217 0.00000 -0.00383 -0.00381 2.10074 A22 2.08685 0.00347 0.00000 0.00867 0.00866 2.09551 A23 2.09174 -0.00131 0.00000 -0.00483 -0.00484 2.08689 A24 2.00486 0.00554 0.00000 0.01698 0.01692 2.02177 A25 2.01244 0.00175 0.00000 0.00673 0.00661 2.01905 A26 2.13375 -0.00509 0.00000 -0.01313 -0.01359 2.12016 A27 1.98213 -0.00676 0.00000 -0.01983 -0.02095 1.96118 A28 1.98625 -0.00625 0.00000 -0.01968 -0.02060 1.96566 A29 1.91991 0.00720 0.00000 0.02225 0.02227 1.94218 A30 1.93505 -0.00621 0.00000 -0.01938 -0.01938 1.91568 A31 1.92425 -0.00049 0.00000 -0.00146 -0.00156 1.92269 A32 1.89973 -0.00053 0.00000 -0.00138 -0.00126 1.89847 A33 1.88622 -0.00130 0.00000 -0.00001 -0.00010 1.88612 A34 1.89774 0.00137 0.00000 0.00022 0.00011 1.89784 D1 1.17048 -0.00290 0.00000 -0.00833 -0.00742 1.16305 D2 -1.98650 -0.00405 0.00000 -0.01644 -0.01551 -2.00201 D3 2.38513 0.00523 0.00000 0.02292 0.02194 2.40706 D4 -0.77185 0.00408 0.00000 0.01481 0.01385 -0.75800 D5 -1.30424 -0.00215 0.00000 -0.01487 -0.01483 -1.31907 D6 1.82197 -0.00330 0.00000 -0.02298 -0.02292 1.79905 D7 -2.58310 -0.00118 0.00000 -0.00879 -0.00855 -2.59165 D8 0.04254 0.00113 0.00000 0.00586 0.00542 0.04796 D9 -0.05746 -0.00073 0.00000 -0.00405 -0.00353 -0.06099 D10 2.56818 0.00159 0.00000 0.01059 0.01044 2.57862 D11 -2.91422 0.00060 0.00000 0.00484 0.00472 -2.90950 D12 1.26682 0.00054 0.00000 0.00449 0.00448 1.27130 D13 -0.83569 0.00319 0.00000 0.01782 0.01774 -0.81795 D14 0.89099 0.00095 0.00000 -0.00214 -0.00306 0.88794 D15 -1.21116 0.00089 0.00000 -0.00249 -0.00329 -1.21445 D16 2.96952 0.00354 0.00000 0.01084 0.00997 2.97949 D17 -0.32277 -0.00601 0.00000 -0.03136 -0.03048 -0.35325 D18 -2.42492 -0.00607 0.00000 -0.03171 -0.03072 -2.45564 D19 1.75576 -0.00342 0.00000 -0.01838 -0.01746 1.73830 D20 3.11928 -0.00091 0.00000 -0.00661 -0.00650 3.11277 D21 -0.01223 -0.00100 0.00000 -0.00721 -0.00712 -0.01935 D22 -0.00693 0.00016 0.00000 0.00135 0.00134 -0.00559 D23 -3.13843 0.00006 0.00000 0.00075 0.00072 -3.13771 D24 -3.11768 0.00098 0.00000 0.00619 0.00630 -3.11138 D25 0.01387 0.00106 0.00000 0.00684 0.00694 0.02080 D26 0.00887 -0.00028 0.00000 -0.00203 -0.00204 0.00683 D27 3.14042 -0.00020 0.00000 -0.00137 -0.00141 3.13901 D28 -0.00077 0.00016 0.00000 0.00083 0.00085 0.00007 D29 -3.13522 -0.00027 0.00000 -0.00181 -0.00181 -3.13703 D30 3.13074 0.00026 0.00000 0.00145 0.00149 3.13223 D31 -0.00371 -0.00017 0.00000 -0.00119 -0.00116 -0.00487 D32 0.00661 -0.00035 0.00000 -0.00234 -0.00235 0.00426 D33 -3.13529 -0.00038 0.00000 -0.00242 -0.00244 -3.13773 D34 3.14107 0.00006 0.00000 0.00026 0.00028 3.14135 D35 -0.00082 0.00004 0.00000 0.00018 0.00019 -0.00064 D36 -0.00469 0.00025 0.00000 0.00167 0.00166 -0.00303 D37 -3.14051 0.00001 0.00000 0.00012 0.00013 -3.14038 D38 3.13721 0.00027 0.00000 0.00176 0.00175 3.13896 D39 0.00138 0.00004 0.00000 0.00021 0.00022 0.00160 D40 -0.00309 0.00008 0.00000 0.00054 0.00056 -0.00253 D41 -3.13461 -0.00002 0.00000 -0.00019 -0.00015 -3.13476 D42 3.13274 0.00032 0.00000 0.00210 0.00210 3.13484 D43 0.00122 0.00022 0.00000 0.00137 0.00139 0.00261 Item Value Threshold Converged? Maximum Force 0.067567 0.000450 NO RMS Force 0.018180 0.000300 NO Maximum Displacement 0.149351 0.001800 NO RMS Displacement 0.040915 0.001200 NO Predicted change in Energy=-3.621466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015822 -0.023198 -0.028377 2 6 0 -0.011660 -0.019318 1.468359 3 6 0 1.170378 -0.016173 2.177447 4 6 0 1.149119 0.021645 3.550315 5 6 0 -0.050649 0.056425 4.223010 6 6 0 -1.232481 0.048275 3.519889 7 6 0 -1.212030 0.009022 2.147271 8 1 0 -2.156636 0.009218 1.592244 9 1 0 -2.189312 0.076969 4.050362 10 1 0 -0.065366 0.090191 5.316901 11 1 0 2.090544 0.028313 4.108621 12 1 0 2.129615 -0.034842 1.648016 13 6 0 0.628394 -1.410062 -0.698322 14 1 0 1.154445 -1.287885 -1.653354 15 1 0 0.906073 -2.198181 0.011461 16 35 0 -1.284733 -1.216591 -0.882874 17 6 0 0.351670 1.230835 -0.806405 18 1 0 0.099387 1.119044 -1.873840 19 1 0 1.429198 1.447555 -0.717202 20 1 0 -0.216264 2.088380 -0.408754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496993 0.000000 3 C 2.489720 1.378416 0.000000 4 C 3.754119 2.384036 1.373554 0.000000 5 C 4.252652 2.755968 2.383382 1.375926 0.000000 6 C 3.762122 2.388253 2.753187 2.381944 1.375199 7 C 2.498419 1.379352 2.382732 2.746583 2.379022 8 H 2.710542 2.148740 3.378185 3.842163 3.370213 9 H 4.637754 3.379080 3.847597 3.376126 2.145718 10 H 5.347096 3.850474 3.375581 2.144877 1.094511 11 H 4.628377 3.375279 2.139653 1.094545 2.144431 12 H 2.697879 2.148854 1.095801 2.140865 3.375274 13 C 1.657548 2.652988 3.241407 4.513520 5.179884 14 H 2.352966 3.565691 4.036402 5.365918 6.147445 15 H 2.350465 2.777090 3.085856 4.184518 4.871931 16 Br 1.961070 2.929586 4.102943 5.206730 5.404959 17 C 1.513513 2.620962 3.335968 4.591195 5.180358 18 H 2.171966 3.532491 4.341505 5.632734 6.190578 19 H 2.152958 3.000744 3.253994 4.508145 5.341431 20 H 2.158081 2.829807 3.611143 4.670107 5.060584 6 7 8 9 10 6 C 0.000000 7 C 1.373332 0.000000 8 H 2.138084 1.095598 0.000000 9 H 1.094417 2.140433 2.459268 0.000000 10 H 2.143167 3.371643 4.272356 2.472941 0.000000 11 H 3.374833 3.841127 4.936704 4.280528 2.472189 12 H 3.848962 3.379018 4.286840 4.943368 4.277182 13 C 4.835588 3.674011 3.875235 5.718456 6.238187 14 H 5.851939 4.661214 4.814524 6.750994 7.209125 15 H 4.682846 3.730923 4.092881 5.574087 5.859013 16 Br 4.581151 3.269433 2.896383 5.179612 6.452267 17 C 4.756554 3.558396 3.679330 5.601444 6.242584 18 H 5.657980 4.372790 4.281950 6.435855 7.265840 19 H 5.195716 4.153392 4.501174 6.140178 6.362904 20 H 4.541913 3.442171 3.477349 5.274695 6.066189 11 12 13 14 15 11 H 0.000000 12 H 2.461725 0.000000 13 C 5.226233 3.106477 0.000000 14 H 5.984063 3.663348 1.097152 0.000000 15 H 4.811129 2.975803 1.096371 1.913618 0.000000 16 Br 6.152829 4.411316 1.931721 2.558967 2.561833 17 C 5.350441 3.284389 2.657555 2.775919 3.568532 18 H 6.398769 4.225725 2.838673 2.637247 3.899882 19 H 5.073479 2.877906 2.967763 2.904222 3.754464 20 H 5.474661 3.773795 3.610595 3.850590 4.450936 16 17 18 19 20 16 Br 0.000000 17 C 2.945091 0.000000 18 H 2.890154 1.102526 0.000000 19 H 3.806645 1.102720 1.792800 0.000000 20 H 3.505603 1.102750 1.784860 1.792580 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 -0.578014 0.703431 0.302804 2 6 0 0.845278 0.272332 0.131394 3 6 0 1.761930 1.135312 -0.429894 4 6 0 3.075794 0.755715 -0.557640 5 6 0 3.482248 -0.486102 -0.126530 6 6 0 2.570227 -1.352321 0.429396 7 6 0 1.256122 -0.974029 0.556135 8 1 0 0.535288 -1.665862 1.005691 9 1 0 2.888857 -2.340704 0.774827 10 1 0 4.530376 -0.785274 -0.225917 11 1 0 3.800627 1.446279 -1.000098 12 1 0 1.446995 2.129158 -0.767332 13 6 0 -1.399182 0.934884 -1.118314 14 1 0 -2.176836 1.708631 -1.100687 15 1 0 -0.839678 0.706311 -2.033048 16 35 0 -1.920083 -0.653065 -0.149486 17 6 0 -0.975529 1.665545 1.401458 18 1 0 -2.069720 1.691157 1.534326 19 1 0 -0.624331 2.680879 1.152969 20 1 0 -0.521927 1.358104 2.358424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0733150 0.5883476 0.5266653 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 764.0247114462 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= 4.09D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533289/Gau-23136.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999974 -0.005553 0.000913 0.004421 Ang= -0.82 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) = -2920.35880020 A.U. after 14 cycles NFock= 14 Conv=0.50D-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 0.068845893 -0.033964350 -0.008462134 2 6 -0.015517856 -0.002104555 -0.021149724 3 6 0.028894296 -0.001132306 -0.015701958 4 6 0.021691996 0.001373706 0.014256604 5 6 -0.000081784 0.000683679 0.026676289 6 6 -0.023046601 0.001220270 0.012679243 7 6 -0.024214070 0.002362110 -0.011642600 8 1 0.004280454 -0.000380791 0.003149066 9 1 0.004847640 -0.000474268 -0.003076773 10 1 0.000289910 -0.000434499 -0.005674599 11 1 -0.004567750 -0.000244606 -0.003646870 12 1 -0.004071759 -0.000252801 0.002945305 13 6 0.003012487 0.050583430 0.026846404 14 1 -0.004968788 -0.005245551 0.005583095 15 1 -0.003696563 0.002767802 -0.007554889 16 35 -0.039948405 -0.015725856 -0.014685354 17 6 -0.014823126 0.006163867 -0.005669586 18 1 0.003865296 0.001469146 0.004587346 19 1 -0.004701560 -0.002575430 0.002543902 20 1 0.003910292 -0.004088997 -0.002002768 ------------------------------------------------------------------- Cartesian Forces: Max 0.068845893 RMS 0.016638688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056723087 RMS 0.009190643 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=-3.62D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2468D-01 Trust test= 1.06D+00 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00551 0.00833 0.02038 0.02217 0.02844 Eigenvalues --- 0.02846 0.02849 0.02851 0.02852 0.02855 Eigenvalues --- 0.02856 0.02857 0.02996 0.04374 0.05677 Eigenvalues --- 0.05821 0.09287 0.12232 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16054 0.17913 0.19147 Eigenvalues --- 0.20721 0.21375 0.22000 0.22002 0.23472 Eigenvalues --- 0.24900 0.30732 0.32209 0.32235 0.32259 Eigenvalues --- 0.32309 0.32533 0.32945 0.33214 0.33244 Eigenvalues --- 0.33269 0.33274 0.33309 0.50372 0.50564 Eigenvalues --- 0.56565 0.56652 0.56758 0.71676 RFO step: Lambda=-2.67215618D-02 EMin= 5.51169131D-03 Quartic linear search produced a step of 1.33216. Iteration 1 RMS(Cart)= 0.05168021 RMS(Int)= 0.03761032 Iteration 2 RMS(Cart)= 0.03563920 RMS(Int)= 0.01607424 Iteration 3 RMS(Cart)= 0.02514861 RMS(Int)= 0.00390293 Iteration 4 RMS(Cart)= 0.00016825 RMS(Int)= 0.00389721 Iteration 5 RMS(Cart)= 0.00000115 RMS(Int)= 0.00389721 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00389721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82891 -0.00097 0.00535 -0.01334 -0.00799 2.82092 R2 3.13231 -0.05672 -0.26702 -0.30463 -0.57490 2.55741 R3 3.70589 0.03348 0.15661 0.09878 0.24020 3.94608 R4 2.86012 -0.00153 -0.00685 -0.00074 -0.00760 2.85253 R5 2.60483 0.02390 0.08853 -0.02346 0.06510 2.66993 R6 2.60660 0.02274 0.09330 -0.03424 0.05910 2.66570 R7 2.59564 0.02059 0.07818 -0.02322 0.05496 2.65060 R8 2.07076 -0.00498 -0.01988 -0.00378 -0.02366 2.04710 R9 2.60012 0.02121 0.08381 -0.02857 0.05521 2.65533 R10 2.06839 -0.00579 -0.02469 -0.00230 -0.02699 2.04140 R11 2.59875 0.02195 0.08370 -0.02585 0.05781 2.65656 R12 2.06833 -0.00569 -0.02406 -0.00250 -0.02656 2.04177 R13 2.59522 0.02067 0.07916 -0.02437 0.05479 2.65001 R14 2.06815 -0.00574 -0.02392 -0.00300 -0.02693 2.04122 R15 2.07038 -0.00529 -0.01943 -0.00624 -0.02566 2.04472 R16 2.07332 -0.00783 -0.04226 0.00778 -0.03448 2.03883 R17 2.07184 -0.00782 -0.04176 0.00728 -0.03448 2.03736 R18 3.65042 0.01283 0.07777 0.05476 0.15050 3.80092 R19 2.08347 -0.00547 -0.02562 0.00017 -0.02544 2.05803 R20 2.08384 -0.00489 -0.02701 0.00569 -0.02132 2.06252 R21 2.08390 -0.00592 -0.02680 -0.00108 -0.02788 2.05601 A1 1.99661 0.00030 0.00487 0.03162 0.03878 2.03539 A2 2.00982 -0.00111 -0.00694 -0.03330 -0.04495 1.96487 A3 2.11285 -0.00035 -0.00275 -0.01526 -0.02954 2.08330 A4 1.98611 0.00122 0.00337 0.04775 0.05526 2.04137 A5 2.01239 -0.00256 -0.01425 -0.03706 -0.05297 1.95942 A6 2.09278 -0.00903 -0.03661 -0.02183 -0.05852 2.03425 A7 2.10382 0.00743 0.03042 0.01549 0.04576 2.14958 A8 2.08635 0.00158 0.00601 0.00613 0.01214 2.09849 A9 2.09550 -0.00164 -0.00670 -0.00367 -0.01033 2.08517 A10 2.09680 0.00145 0.00636 0.00469 0.01102 2.10782 A11 2.09084 0.00019 0.00035 -0.00105 -0.00071 2.09013 A12 2.09769 0.00049 0.00249 0.00021 0.00266 2.10035 A13 2.09057 -0.00109 -0.00677 -0.00162 -0.00838 2.08219 A14 2.09492 0.00060 0.00429 0.00143 0.00572 2.10064 A15 2.09352 0.00066 0.00398 -0.00151 0.00241 2.09593 A16 2.09570 -0.00056 -0.00280 -0.00068 -0.00345 2.09226 A17 2.09396 -0.00011 -0.00119 0.00219 0.00103 2.09499 A18 2.09254 0.00044 -0.00068 0.00411 0.00340 2.09594 A19 2.09829 0.00014 0.00258 -0.00123 0.00137 2.09966 A20 2.09235 -0.00058 -0.00189 -0.00288 -0.00476 2.08759 A21 2.10074 -0.00153 -0.00507 -0.00525 -0.01028 2.09046 A22 2.09551 0.00132 0.01153 -0.00450 0.00700 2.10251 A23 2.08689 0.00021 -0.00645 0.00981 0.00332 2.09021 A24 2.02177 0.00525 0.02254 0.03594 0.05604 2.07781 A25 2.01905 0.00289 0.00881 0.03232 0.03879 2.05783 A26 2.12016 -0.00588 -0.01810 -0.03445 -0.05656 2.06360 A27 1.96118 -0.00603 -0.02791 -0.03334 -0.06918 1.89199 A28 1.96566 -0.00548 -0.02744 -0.03870 -0.07449 1.89116 A29 1.94218 0.00378 0.02966 0.00589 0.03515 1.97733 A30 1.91568 -0.00565 -0.02581 -0.03728 -0.06289 1.85279 A31 1.92269 0.00127 -0.00208 0.02152 0.01859 1.94127 A32 1.89847 0.00050 -0.00168 0.00238 0.00135 1.89982 A33 1.88612 -0.00056 -0.00013 0.01229 0.01090 1.89702 A34 1.89784 0.00069 0.00015 -0.00443 -0.00456 1.89328 D1 1.16305 -0.00150 -0.00989 -0.00215 -0.00611 1.15695 D2 -2.00201 -0.00230 -0.02066 -0.01245 -0.02706 -2.02907 D3 2.40706 0.00421 0.02923 0.04517 0.06630 2.47336 D4 -0.75800 0.00341 0.01845 0.03487 0.04535 -0.71265 D5 -1.31907 -0.00378 -0.01976 -0.11998 -0.13776 -1.45683 D6 1.79905 -0.00459 -0.03053 -0.13028 -0.15871 1.64034 D7 -2.59165 -0.00164 -0.01139 -0.06112 -0.07187 -2.66351 D8 0.04796 0.00084 0.00722 -0.00793 -0.00565 0.04231 D9 -0.06099 -0.00010 -0.00471 0.02413 0.02415 -0.03684 D10 2.57862 0.00238 0.01391 0.07732 0.09037 2.66898 D11 -2.90950 0.00147 0.00628 0.05563 0.05944 -2.85006 D12 1.27130 0.00214 0.00597 0.07357 0.07781 1.34910 D13 -0.81795 0.00405 0.02364 0.08903 0.11092 -0.70702 D14 0.88794 -0.00049 -0.00407 -0.05615 -0.06683 0.82111 D15 -1.21445 0.00019 -0.00439 -0.03821 -0.04846 -1.26291 D16 2.97949 0.00209 0.01328 -0.02275 -0.01534 2.96415 D17 -0.35325 -0.00609 -0.04061 -0.10856 -0.14157 -0.49482 D18 -2.45564 -0.00541 -0.04092 -0.09062 -0.12320 -2.57884 D19 1.73830 -0.00351 -0.02326 -0.07516 -0.09008 1.64822 D20 3.11277 -0.00066 -0.00866 -0.01061 -0.01857 3.09420 D21 -0.01935 -0.00063 -0.00949 -0.00715 -0.01607 -0.03541 D22 -0.00559 0.00005 0.00179 -0.00054 0.00123 -0.00435 D23 -3.13771 0.00008 0.00096 0.00292 0.00374 -3.13397 D24 -3.11138 0.00067 0.00840 0.00502 0.01418 -3.09720 D25 0.02080 0.00088 0.00924 0.01253 0.02240 0.04320 D26 0.00683 -0.00027 -0.00272 -0.00562 -0.00843 -0.00160 D27 3.13901 -0.00006 -0.00188 0.00189 -0.00021 3.13880 D28 0.00007 0.00023 0.00113 0.00558 0.00683 0.00690 D29 -3.13703 -0.00013 -0.00241 0.00045 -0.00195 -3.13897 D30 3.13223 0.00021 0.00199 0.00216 0.00441 3.13664 D31 -0.00487 -0.00015 -0.00155 -0.00298 -0.00436 -0.00924 D32 0.00426 -0.00030 -0.00313 -0.00454 -0.00777 -0.00352 D33 -3.13773 -0.00035 -0.00325 -0.00593 -0.00928 3.13618 D34 3.14135 0.00005 0.00037 0.00060 0.00106 -3.14078 D35 -0.00064 0.00000 0.00025 -0.00078 -0.00045 -0.00108 D36 -0.00303 0.00008 0.00221 -0.00160 0.00052 -0.00251 D37 -3.14038 -0.00006 0.00017 -0.00285 -0.00264 3.14016 D38 3.13896 0.00013 0.00233 -0.00022 0.00203 3.14099 D39 0.00160 -0.00001 0.00029 -0.00147 -0.00113 0.00047 D40 -0.00253 0.00021 0.00075 0.00671 0.00756 0.00503 D41 -3.13476 -0.00001 -0.00020 -0.00069 -0.00062 -3.13538 D42 3.13484 0.00036 0.00279 0.00795 0.01071 -3.13763 D43 0.00261 0.00013 0.00185 0.00056 0.00253 0.00514 Item Value Threshold Converged? Maximum Force 0.056723 0.000450 NO RMS Force 0.009191 0.000300 NO Maximum Displacement 0.342364 0.001800 NO RMS Displacement 0.080884 0.001200 NO Predicted change in Energy=-3.368414D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111117 -0.105048 -0.059633 2 6 0 0.000885 -0.078631 1.428823 3 6 0 1.214514 -0.082057 2.152203 4 6 0 1.183704 -0.000284 3.552115 5 6 0 -0.043726 0.076073 4.231822 6 6 0 -1.250185 0.075159 3.510222 7 6 0 -1.231815 0.001081 2.109976 8 1 0 -2.163372 0.006579 1.559581 9 1 0 -2.195732 0.132397 4.029287 10 1 0 -0.058881 0.133745 5.310631 11 1 0 2.113364 -0.000664 4.102297 12 1 0 2.166247 -0.135880 1.637612 13 6 0 0.626848 -1.228891 -0.609618 14 1 0 1.134140 -1.162113 -1.559475 15 1 0 0.885315 -2.041019 0.050679 16 35 0 -1.354174 -1.296140 -0.951094 17 6 0 0.331729 1.186851 -0.808564 18 1 0 0.112647 1.110589 -1.872633 19 1 0 1.387229 1.434458 -0.682679 20 1 0 -0.264337 1.993414 -0.386787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492766 0.000000 3 C 2.471888 1.412865 0.000000 4 C 3.769103 2.431783 1.402636 0.000000 5 C 4.298066 2.807620 2.435773 1.405140 0.000000 6 C 3.824851 2.433321 2.818453 2.435419 1.405792 7 C 2.553808 1.410629 2.448106 2.813272 2.432984 8 H 2.794211 2.169878 3.430623 3.895274 3.411540 9 H 4.700765 3.410582 3.898617 3.415536 2.162250 10 H 5.378258 3.888073 3.412298 2.157397 1.080456 11 H 4.619692 3.408242 2.148819 1.080263 2.162337 12 H 2.665548 2.176157 1.083280 2.156176 3.414503 13 C 1.353324 2.422843 3.047660 4.374880 5.058868 14 H 2.100831 3.374630 3.866463 5.242199 6.038179 15 H 2.087949 2.555868 2.891765 4.063703 4.777777 16 Br 2.088176 2.997085 4.207447 5.329067 5.519318 17 C 1.509493 2.591679 3.339997 4.598986 5.174968 18 H 2.182830 3.510889 4.340025 5.639954 6.193468 19 H 2.094452 2.944457 3.219659 4.475867 5.295769 20 H 2.156743 2.767698 3.597368 4.646139 5.005639 6 7 8 9 10 6 C 0.000000 7 C 1.402325 0.000000 8 H 2.154905 1.082018 0.000000 9 H 1.080168 2.151774 2.473120 0.000000 10 H 2.159655 3.411388 4.302956 2.491581 0.000000 11 H 3.416104 3.893530 4.975533 4.311768 2.489335 12 H 3.901694 3.433469 4.332665 4.981861 4.302902 13 C 4.711357 3.516198 3.743947 5.598169 6.113620 14 H 5.737393 4.518367 4.686997 6.633104 7.092314 15 H 4.583340 3.590698 3.970382 5.481414 5.769592 16 Br 4.668471 3.326846 2.942001 5.249108 6.552218 17 C 4.731831 3.516902 3.636851 5.559202 6.221427 18 H 5.648412 4.347386 4.263707 6.412342 7.251409 19 H 5.136543 4.088140 4.435464 6.060990 6.301021 20 H 4.454019 3.337549 3.367818 5.166757 5.996763 11 12 13 14 15 11 H 0.000000 12 H 2.468958 0.000000 13 C 5.091210 2.935041 0.000000 14 H 5.862040 3.512801 1.078904 0.000000 15 H 4.699656 2.790824 1.078123 1.851212 0.000000 16 Br 6.264092 4.521168 2.011362 2.565111 2.563923 17 C 5.357329 3.331493 2.441820 2.593331 3.385838 18 H 6.398245 4.253560 2.707910 2.511313 3.772105 19 H 5.048054 2.908020 2.770730 2.752274 3.587293 20 H 5.457260 3.813112 3.350689 3.645311 4.217787 16 17 18 19 20 16 Br 0.000000 17 C 3.004634 0.000000 18 H 2.965324 1.089061 0.000000 19 H 3.878596 1.091438 1.773539 0.000000 20 H 3.511033 1.087996 1.768964 1.768518 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 -0.550161 0.798826 0.222937 2 6 0 0.839337 0.267544 0.098905 3 6 0 1.798791 1.134937 -0.469658 4 6 0 3.135289 0.719614 -0.562763 5 6 0 3.517168 -0.551863 -0.102402 6 6 0 2.560028 -1.414858 0.459182 7 6 0 1.222158 -1.007929 0.564192 8 1 0 0.490958 -1.674190 1.002602 9 1 0 2.849541 -2.393523 0.812959 10 1 0 4.547830 -0.866070 -0.182370 11 1 0 3.867036 1.385982 -0.995738 12 1 0 1.515703 2.118955 -0.823303 13 6 0 -1.212083 1.041105 -0.932331 14 1 0 -1.980265 1.798543 -0.947044 15 1 0 -0.715472 0.800239 -1.858457 16 35 0 -2.000778 -0.648619 -0.178427 17 6 0 -0.911368 1.656423 1.411477 18 1 0 -1.985579 1.750865 1.563810 19 1 0 -0.495446 2.645216 1.210145 20 1 0 -0.462043 1.272840 2.325100 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0493790 0.5755697 0.5106592 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 756.4721601546 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= 5.06D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533289/Gau-23136.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999905 -0.007665 0.001744 0.011297 Ang= -1.58 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) = -2920.37445834 A.U. after 15 cycles NFock= 15 Conv=0.39D-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 -0.011245087 0.085481471 0.044703284 2 6 -0.009694522 0.004172971 0.011123183 3 6 -0.009418367 -0.001166131 0.005092485 4 6 -0.010159704 0.000343392 -0.005118086 5 6 0.000480907 -0.000614427 -0.011896948 6 6 0.011364374 -0.000637719 -0.005867430 7 6 0.010273326 0.003502142 0.006093717 8 1 -0.001846875 -0.000310539 -0.001607219 9 1 -0.003083624 -0.000121460 0.001678518 10 1 -0.000076914 0.000131253 0.003369379 11 1 0.002990134 0.000046440 0.001917004 12 1 0.002731804 -0.000186034 -0.001134452 13 6 0.032392331 -0.075132535 -0.037377925 14 1 0.003987717 -0.004639356 -0.006602098 15 1 0.002675743 -0.008734636 -0.000118444 16 35 -0.012793231 -0.008223216 -0.006750289 17 6 -0.013769122 0.003813619 0.002955252 18 1 0.001599772 -0.002122441 -0.003238218 19 1 0.004165110 0.001946464 0.001406681 20 1 -0.000573772 0.002450741 0.001371606 ------------------------------------------------------------------- Cartesian Forces: Max 0.085481471 RMS 0.017897487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102773555 RMS 0.011127462 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= -1.57D-02 DEPred=-3.37D-02 R= 4.65D-01 Trust test= 4.65D-01 RLast= 7.86D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00551 0.00831 0.02047 0.02323 0.02844 Eigenvalues --- 0.02846 0.02848 0.02850 0.02852 0.02855 Eigenvalues --- 0.02856 0.02857 0.03129 0.04332 0.05384 Eigenvalues --- 0.06123 0.10111 0.13723 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16039 0.16507 0.18015 0.21695 Eigenvalues --- 0.21835 0.21999 0.22003 0.23464 0.24776 Eigenvalues --- 0.29877 0.30811 0.32211 0.32230 0.32260 Eigenvalues --- 0.32307 0.32827 0.33075 0.33217 0.33244 Eigenvalues --- 0.33269 0.33307 0.33912 0.50641 0.50730 Eigenvalues --- 0.56549 0.56644 0.56758 0.70504 RFO step: Lambda=-2.18240680D-02 EMin= 5.50647769D-03 Quartic linear search produced a step of -0.32136. Iteration 1 RMS(Cart)= 0.08914148 RMS(Int)= 0.00637244 Iteration 2 RMS(Cart)= 0.00928365 RMS(Int)= 0.00109595 Iteration 3 RMS(Cart)= 0.00002767 RMS(Int)= 0.00109544 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00109544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82092 0.00421 0.00257 0.00453 0.00710 2.82802 R2 2.55741 0.10277 0.18475 0.07675 0.26149 2.81890 R3 3.94608 0.00981 -0.07719 0.15849 0.08343 4.02951 R4 2.85253 0.00272 0.00244 0.00169 0.00413 2.85666 R5 2.66993 -0.00697 -0.02092 0.02105 0.00013 2.67006 R6 2.66570 -0.00963 -0.01899 0.01600 -0.00299 2.66271 R7 2.65060 -0.00774 -0.01766 0.01588 -0.00178 2.64882 R8 2.04710 0.00295 0.00760 -0.00555 0.00205 2.04915 R9 2.65533 -0.00919 -0.01774 0.01452 -0.00323 2.65210 R10 2.04140 0.00355 0.00867 -0.00609 0.00258 2.04398 R11 2.65656 -0.00855 -0.01858 0.01615 -0.00243 2.65413 R12 2.04177 0.00337 0.00854 -0.00620 0.00233 2.04410 R13 2.65001 -0.00823 -0.01761 0.01521 -0.00240 2.64761 R14 2.04122 0.00350 0.00865 -0.00612 0.00253 2.04375 R15 2.04472 0.00241 0.00825 -0.00734 0.00091 2.04562 R16 2.03883 0.00740 0.01108 -0.00288 0.00820 2.04703 R17 2.03736 0.00715 0.01108 -0.00335 0.00773 2.04509 R18 3.80092 0.00937 -0.04836 0.09646 0.04587 3.84679 R19 2.05803 0.00299 0.00818 -0.00643 0.00175 2.05978 R20 2.06252 0.00463 0.00685 -0.00173 0.00512 2.06764 R21 2.05601 0.00266 0.00896 -0.00810 0.00086 2.05687 A1 2.03539 0.00693 -0.01246 0.06425 0.04803 2.08342 A2 1.96487 0.00502 0.01445 -0.04914 -0.03456 1.93031 A3 2.08330 -0.01141 0.00949 -0.03540 -0.03002 2.05328 A4 2.04137 0.00765 -0.01776 0.07133 0.04957 2.09094 A5 1.95942 0.00423 0.01702 -0.05912 -0.04206 1.91737 A6 2.03425 -0.00156 0.01881 -0.03203 -0.01328 2.02097 A7 2.14958 0.00210 -0.01471 0.02636 0.01160 2.16118 A8 2.09849 -0.00056 -0.00390 0.00452 0.00057 2.09907 A9 2.08517 0.00042 0.00332 -0.00349 -0.00017 2.08501 A10 2.10782 0.00010 -0.00354 0.00592 0.00237 2.11019 A11 2.09013 -0.00051 0.00023 -0.00246 -0.00223 2.08790 A12 2.10035 -0.00040 -0.00085 0.00038 -0.00048 2.09987 A13 2.08219 0.00033 0.00269 -0.00363 -0.00094 2.08125 A14 2.10064 0.00007 -0.00184 0.00321 0.00137 2.10201 A15 2.09593 -0.00013 -0.00077 0.00062 -0.00015 2.09578 A16 2.09226 0.00009 0.00111 -0.00138 -0.00027 2.09199 A17 2.09499 0.00004 -0.00033 0.00075 0.00042 2.09542 A18 2.09594 0.00071 -0.00109 0.00296 0.00187 2.09781 A19 2.09966 -0.00033 -0.00044 0.00027 -0.00017 2.09949 A20 2.08759 -0.00038 0.00153 -0.00323 -0.00170 2.08589 A21 2.09046 -0.00004 0.00330 -0.00505 -0.00175 2.08871 A22 2.10251 -0.00045 -0.00225 0.00244 0.00018 2.10269 A23 2.09021 0.00049 -0.00107 0.00262 0.00154 2.09176 A24 2.07781 0.00430 -0.01801 0.05053 0.03148 2.10929 A25 2.05783 0.00527 -0.01246 0.04520 0.03165 2.08948 A26 2.06360 -0.00606 0.01818 -0.04731 -0.02968 2.03392 A27 1.89199 0.00404 0.02223 -0.04509 -0.01990 1.87209 A28 1.89116 0.00448 0.02394 -0.05238 -0.02539 1.86577 A29 1.97733 -0.00179 -0.01130 0.01668 0.00538 1.98271 A30 1.85279 0.00016 0.02021 -0.03878 -0.01865 1.83414 A31 1.94127 0.00115 -0.00597 0.01616 0.01029 1.95156 A32 1.89982 0.00008 -0.00043 -0.00468 -0.00530 1.89452 A33 1.89702 0.00136 -0.00350 0.02044 0.01706 1.91408 A34 1.89328 -0.00102 0.00147 -0.01297 -0.01145 1.88183 D1 1.15695 0.00443 0.00196 0.01550 0.01612 1.17307 D2 -2.02907 0.00402 0.00870 -0.01420 -0.00687 -2.03594 D3 2.47336 -0.00414 -0.02131 -0.00849 -0.02887 2.44449 D4 -0.71265 -0.00455 -0.01457 -0.03819 -0.05186 -0.76451 D5 -1.45683 -0.00429 0.04427 -0.20415 -0.15942 -1.61625 D6 1.64034 -0.00470 0.05100 -0.23385 -0.18241 1.45793 D7 -2.66351 -0.00458 0.02310 -0.13314 -0.11359 -2.77711 D8 0.04231 0.00250 0.00182 -0.02639 -0.02541 0.01689 D9 -0.03684 -0.00195 -0.00776 0.04824 0.04137 0.00453 D10 2.66898 0.00512 -0.02904 0.15499 0.12955 2.79853 D11 -2.85006 0.00142 -0.01910 0.05871 0.03915 -2.81092 D12 1.34910 0.00225 -0.02500 0.08038 0.05476 1.40386 D13 -0.70702 0.00277 -0.03565 0.11027 0.07406 -0.63296 D14 0.82111 -0.00708 0.02148 -0.15943 -0.13658 0.68453 D15 -1.26291 -0.00626 0.01557 -0.13776 -0.12097 -1.38388 D16 2.96415 -0.00574 0.00493 -0.10787 -0.10167 2.86248 D17 -0.49482 0.00163 0.04549 -0.13228 -0.08745 -0.58227 D18 -2.57884 0.00245 0.03959 -0.11062 -0.07183 -2.65067 D19 1.64822 0.00297 0.02895 -0.08073 -0.05253 1.59569 D20 3.09420 -0.00026 0.00597 -0.02410 -0.01815 3.07605 D21 -0.03541 -0.00019 0.00516 -0.02125 -0.01611 -0.05152 D22 -0.00435 0.00006 -0.00040 0.00405 0.00364 -0.00071 D23 -3.13397 0.00014 -0.00120 0.00689 0.00569 -3.12828 D24 -3.09720 0.00016 -0.00456 0.01815 0.01356 -3.08365 D25 0.04320 0.00048 -0.00720 0.03003 0.02280 0.06600 D26 -0.00160 -0.00029 0.00271 -0.01346 -0.01074 -0.01234 D27 3.13880 0.00003 0.00007 -0.00158 -0.00149 3.13731 D28 0.00690 0.00015 -0.00219 0.00755 0.00535 0.01226 D29 -3.13897 0.00003 0.00063 -0.00227 -0.00164 -3.14062 D30 3.13664 0.00008 -0.00142 0.00479 0.00336 3.14001 D31 -0.00924 -0.00004 0.00140 -0.00502 -0.00363 -0.01287 D32 -0.00352 -0.00014 0.00250 -0.00976 -0.00725 -0.01076 D33 3.13618 -0.00017 0.00298 -0.01109 -0.00810 3.12808 D34 -3.14078 -0.00002 -0.00034 0.00018 -0.00016 -3.14094 D35 -0.00108 -0.00005 0.00014 -0.00115 -0.00101 -0.00210 D36 -0.00251 -0.00008 -0.00017 0.00023 0.00007 -0.00244 D37 3.14016 -0.00012 0.00085 -0.00329 -0.00244 3.13772 D38 3.14099 -0.00005 -0.00065 0.00157 0.00092 -3.14128 D39 0.00047 -0.00008 0.00036 -0.00195 -0.00159 -0.00111 D40 0.00503 0.00030 -0.00243 0.01130 0.00887 0.01390 D41 -3.13538 -0.00002 0.00020 -0.00050 -0.00032 -3.13570 D42 -3.13763 0.00033 -0.00344 0.01479 0.01136 -3.12627 D43 0.00514 0.00001 -0.00081 0.00299 0.00217 0.00732 Item Value Threshold Converged? Maximum Force 0.102774 0.000450 NO RMS Force 0.011127 0.000300 NO Maximum Displacement 0.293328 0.001800 NO RMS Displacement 0.095658 0.001200 NO Predicted change in Energy=-2.000628D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187618 -0.100664 -0.043749 2 6 0 0.031549 -0.076252 1.444414 3 6 0 1.231623 -0.115606 2.189169 4 6 0 1.179479 -0.016488 3.586383 5 6 0 -0.055215 0.105974 4.242246 6 6 0 -1.246442 0.142879 3.499111 7 6 0 -1.207626 0.060657 2.101008 8 1 0 -2.128789 0.095160 1.533495 9 1 0 -2.200038 0.233569 4.001194 10 1 0 -0.087782 0.169328 5.321588 11 1 0 2.100345 -0.046092 4.152999 12 1 0 2.191750 -0.208331 1.693786 13 6 0 0.715956 -1.329567 -0.703912 14 1 0 1.152379 -1.284229 -1.694313 15 1 0 0.966047 -2.195245 -0.104543 16 35 0 -1.306560 -1.333788 -0.934624 17 6 0 0.254223 1.226799 -0.763870 18 1 0 0.040340 1.155953 -1.830317 19 1 0 1.286206 1.567779 -0.637761 20 1 0 -0.399549 1.967786 -0.307535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496524 0.000000 3 C 2.464973 1.412935 0.000000 4 C 3.764138 2.430915 1.401696 0.000000 5 C 4.297839 2.805102 2.433140 1.403432 0.000000 6 C 3.829842 2.429620 2.814882 2.432715 1.404505 7 C 2.563731 1.409048 2.447198 2.812572 2.432078 8 H 2.809232 2.168957 3.430262 3.895054 3.411328 9 H 4.708946 3.407799 3.896364 3.414049 2.162094 10 H 5.379180 3.886776 3.410875 2.156714 1.081690 11 H 4.612395 3.408409 2.148520 1.081630 2.162759 12 H 2.654649 2.178554 1.084365 2.154860 3.412080 13 C 1.491697 2.579635 3.179549 4.510617 5.207683 14 H 2.248545 3.545008 4.056279 5.430806 6.215600 15 H 2.235378 2.786160 3.107498 4.291326 5.023262 16 Br 2.132327 3.005288 4.205285 5.324958 5.517133 17 C 1.511677 2.573722 3.387890 4.618070 5.139377 18 H 2.189201 3.498896 4.380900 5.657994 6.163408 19 H 2.084094 2.934699 3.290638 4.512725 5.267898 20 H 2.166295 2.726401 3.637963 4.646856 4.928023 6 7 8 9 10 6 C 0.000000 7 C 1.401056 0.000000 8 H 2.155101 1.082498 0.000000 9 H 1.081507 2.150694 2.472605 0.000000 10 H 2.159772 3.411450 4.303587 2.491825 0.000000 11 H 3.415298 3.894192 4.976678 4.312139 2.489961 12 H 3.899193 3.434231 4.334150 4.980684 4.301145 13 C 4.866673 3.674299 3.889525 5.751907 6.260937 14 H 5.895984 4.667206 4.804948 6.780945 7.271430 15 H 4.832003 3.831241 4.184152 5.725409 6.012043 16 Br 4.673560 3.342054 2.968091 5.255208 6.548661 17 C 4.647567 3.421172 3.498177 5.451214 6.186115 18 H 5.575385 4.267600 4.140728 6.314792 7.220775 19 H 5.055527 3.998934 4.306408 5.954319 6.273544 20 H 4.305585 3.176667 3.144263 4.981407 5.917658 11 12 13 14 15 11 H 0.000000 12 H 2.466253 0.000000 13 C 5.210895 3.030527 0.000000 14 H 6.051667 3.703655 1.083243 0.000000 15 H 4.902260 2.946890 1.082214 1.841749 0.000000 16 Br 6.256921 4.518115 2.035636 2.574095 2.568245 17 C 5.404074 3.442917 2.598422 2.824477 3.556935 18 H 6.441164 4.348464 2.811237 2.685073 3.881463 19 H 5.120428 3.067684 2.953672 3.044365 3.814076 20 H 5.495592 3.931361 3.503427 3.860988 4.385987 16 17 18 19 20 16 Br 0.000000 17 C 3.003632 0.000000 18 H 2.969043 1.089988 0.000000 19 H 3.902519 1.094148 1.773125 0.000000 20 H 3.480847 1.088449 1.780853 1.763753 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 -0.528612 0.836046 0.255890 2 6 0 0.851167 0.277752 0.100641 3 6 0 1.802197 1.143058 -0.485170 4 6 0 3.136526 0.727994 -0.594891 5 6 0 3.522859 -0.542353 -0.140372 6 6 0 2.574650 -1.400840 0.439744 7 6 0 1.240780 -0.992434 0.569943 8 1 0 0.515761 -1.656496 1.022901 9 1 0 2.867855 -2.381896 0.787907 10 1 0 4.552027 -0.860044 -0.240062 11 1 0 3.861834 1.393548 -1.043097 12 1 0 1.516224 2.127510 -0.838612 13 6 0 -1.341553 1.126355 -0.960666 14 1 0 -2.173631 1.818781 -0.920586 15 1 0 -0.933848 0.916678 -1.940971 16 35 0 -1.992994 -0.645579 -0.199293 17 6 0 -0.869464 1.509551 1.565614 18 1 0 -1.940949 1.597496 1.745218 19 1 0 -0.445970 2.515377 1.487338 20 1 0 -0.395822 1.013543 2.410813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108448 0.5668270 0.5112527 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 750.4278747194 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-13362/533289/Gau-23136.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999780 -0.020361 -0.004584 -0.002067 Ang= -2.40 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) = -2920.38790512 A.U. after 14 cycles NFock= 14 Conv=0.68D-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 0.007147381 0.003818008 0.004436626 2 6 0.004091121 -0.003072873 0.002160742 3 6 -0.008405725 -0.001800817 0.005761380 4 6 -0.007702206 0.000478625 -0.004521463 5 6 0.001138363 -0.000576054 -0.009702298 6 6 0.008903035 -0.000534108 -0.005660780 7 6 0.008009291 0.002875070 0.004872220 8 1 -0.001696583 -0.000607787 -0.001521679 9 1 -0.002283768 0.000083197 0.001169142 10 1 -0.000228551 0.000097784 0.002525180 11 1 0.002056360 0.000181718 0.001655897 12 1 0.001523967 -0.000569602 -0.001061086 13 6 -0.013483127 0.010420893 0.003884381 14 1 0.002678476 0.003022969 -0.001970294 15 1 0.001908603 -0.000580555 0.004076309 16 35 -0.005211151 -0.008004053 -0.005607439 17 6 -0.001047367 -0.007101934 -0.000704243 18 1 0.001313513 -0.001041583 -0.002272605 19 1 0.003258556 0.003106774 0.000373826 20 1 -0.001970189 -0.000195673 0.002106185 ------------------------------------------------------------------- Cartesian Forces: Max 0.013483127 RMS 0.004460690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015899831 RMS 0.003124076 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= -1.34D-02 DEPred=-2.00D-02 R= 6.72D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 8.4853D-01 1.5213D+00 Trust test= 6.72D-01 RLast= 5.07D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00546 0.00803 0.02044 0.02196 0.02842 Eigenvalues --- 0.02845 0.02849 0.02851 0.02852 0.02854 Eigenvalues --- 0.02856 0.02857 0.02944 0.04158 0.05245 Eigenvalues --- 0.06232 0.11228 0.13263 0.15984 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16038 0.16351 0.17386 0.21998 Eigenvalues --- 0.22001 0.22763 0.22872 0.23457 0.24743 Eigenvalues --- 0.30575 0.32186 0.32228 0.32249 0.32305 Eigenvalues --- 0.32462 0.32759 0.33153 0.33219 0.33245 Eigenvalues --- 0.33269 0.33309 0.44774 0.50633 0.50716 Eigenvalues --- 0.56548 0.56645 0.56770 0.70021 RFO step: Lambda=-3.89306833D-03 EMin= 5.45629544D-03 Quartic linear search produced a step of -0.13069. Iteration 1 RMS(Cart)= 0.08141289 RMS(Int)= 0.00265096 Iteration 2 RMS(Cart)= 0.00313108 RMS(Int)= 0.00032615 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00032612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82802 -0.00492 -0.00093 -0.00994 -0.01086 2.81716 R2 2.81890 -0.01590 -0.03417 0.01845 -0.01583 2.80307 R3 4.02951 0.01094 -0.01090 0.07466 0.06370 4.09322 R4 2.85666 -0.00429 -0.00054 -0.01055 -0.01109 2.84556 R5 2.67006 -0.00600 -0.00002 -0.00906 -0.00908 2.66098 R6 2.66271 -0.00822 0.00039 -0.01276 -0.01237 2.65035 R7 2.64882 -0.00674 0.00023 -0.01049 -0.01026 2.63856 R8 2.04915 0.00188 -0.00027 0.00613 0.00586 2.05501 R9 2.65210 -0.00770 0.00042 -0.01217 -0.01175 2.64035 R10 2.04398 0.00261 -0.00034 0.00817 0.00783 2.05182 R11 2.65413 -0.00662 0.00032 -0.01055 -0.01023 2.64389 R12 2.04410 0.00253 -0.00030 0.00788 0.00758 2.05168 R13 2.64761 -0.00783 0.00031 -0.01244 -0.01212 2.63549 R14 2.04375 0.00256 -0.00033 0.00805 0.00772 2.05147 R15 2.04562 0.00222 -0.00012 0.00684 0.00672 2.05235 R16 2.04703 0.00301 -0.00107 0.01067 0.00960 2.05663 R17 2.04509 0.00316 -0.00101 0.01095 0.00994 2.05503 R18 3.84679 -0.00069 -0.00599 -0.01181 -0.01767 3.82913 R19 2.05978 0.00203 -0.00023 0.00644 0.00621 2.06598 R20 2.06764 0.00408 -0.00067 0.01246 0.01179 2.07943 R21 2.05687 0.00193 -0.00011 0.00605 0.00594 2.06281 A1 2.08342 -0.00147 -0.00628 -0.00846 -0.01426 2.06916 A2 1.93031 0.00077 0.00452 0.02384 0.02792 1.95822 A3 2.05328 0.00307 0.00392 0.01100 0.01490 2.06818 A4 2.09094 -0.00171 -0.00648 -0.00960 -0.01566 2.07528 A5 1.91737 -0.00071 0.00550 0.00953 0.01440 1.93177 A6 2.02097 0.00232 0.00174 0.00682 0.00856 2.02953 A7 2.16118 -0.00219 -0.00152 -0.00635 -0.00785 2.15333 A8 2.09907 -0.00015 -0.00007 -0.00102 -0.00110 2.09797 A9 2.08501 0.00042 0.00002 0.00246 0.00247 2.08748 A10 2.11019 -0.00047 -0.00031 -0.00236 -0.00267 2.10752 A11 2.08790 0.00005 0.00029 -0.00015 0.00014 2.08804 A12 2.09987 -0.00076 0.00006 -0.00279 -0.00273 2.09714 A13 2.08125 0.00074 0.00012 0.00332 0.00345 2.08469 A14 2.10201 0.00002 -0.00018 -0.00053 -0.00070 2.10131 A15 2.09578 0.00010 0.00002 0.00031 0.00033 2.09611 A16 2.09199 0.00010 0.00004 0.00070 0.00074 2.09272 A17 2.09542 -0.00020 -0.00006 -0.00102 -0.00107 2.09434 A18 2.09781 0.00060 -0.00024 0.00213 0.00189 2.09970 A19 2.09949 -0.00027 0.00002 -0.00084 -0.00082 2.09867 A20 2.08589 -0.00033 0.00022 -0.00129 -0.00107 2.08482 A21 2.08871 -0.00021 0.00023 -0.00111 -0.00088 2.08783 A22 2.10269 -0.00037 -0.00002 -0.00182 -0.00184 2.10085 A23 2.09176 0.00058 -0.00020 0.00291 0.00271 2.09446 A24 2.10929 -0.00227 -0.00411 -0.01753 -0.02322 2.08607 A25 2.08948 -0.00240 -0.00414 -0.01682 -0.02253 2.06695 A26 2.03392 0.00284 0.00388 0.00613 0.00831 2.04223 A27 1.87209 -0.00183 0.00260 0.02221 0.02512 1.89720 A28 1.86577 -0.00073 0.00332 0.02319 0.02683 1.89260 A29 1.98271 -0.00055 -0.00070 -0.00355 -0.00430 1.97841 A30 1.83414 0.00292 0.00244 0.01699 0.01947 1.85362 A31 1.95156 -0.00323 -0.00134 -0.01796 -0.01930 1.93226 A32 1.89452 -0.00094 0.00069 -0.00293 -0.00225 1.89227 A33 1.91408 0.00203 -0.00223 0.01051 0.00821 1.92230 A34 1.88183 -0.00016 0.00150 -0.00261 -0.00100 1.88083 D1 1.17307 -0.00137 -0.00211 -0.11595 -0.11785 1.05521 D2 -2.03594 -0.00165 0.00090 -0.12532 -0.12422 -2.16016 D3 2.44449 -0.00310 0.00377 -0.13823 -0.13482 2.30968 D4 -0.76451 -0.00338 0.00678 -0.14759 -0.14118 -0.90570 D5 -1.61625 -0.00071 0.02083 -0.09250 -0.07151 -1.68776 D6 1.45793 -0.00099 0.02384 -0.10187 -0.07787 1.38006 D7 -2.77711 0.00289 0.01485 0.06476 0.07930 -2.69781 D8 0.01689 -0.00265 0.00332 -0.02794 -0.02402 -0.00712 D9 0.00453 0.00319 -0.00541 0.04499 0.03899 0.04352 D10 2.79853 -0.00236 -0.01693 -0.04771 -0.06433 2.73420 D11 -2.81092 -0.00163 -0.00512 -0.06771 -0.07285 -2.88377 D12 1.40386 -0.00206 -0.00716 -0.07313 -0.08033 1.32353 D13 -0.63296 -0.00194 -0.00968 -0.07091 -0.08055 -0.71351 D14 0.68453 -0.00102 0.01785 -0.04442 -0.02666 0.65787 D15 -1.38388 -0.00145 0.01581 -0.04984 -0.03414 -1.41802 D16 2.86248 -0.00133 0.01329 -0.04762 -0.03436 2.82812 D17 -0.58227 0.00144 0.01143 -0.01543 -0.00393 -0.58619 D18 -2.65067 0.00101 0.00939 -0.02085 -0.01141 -2.66208 D19 1.59569 0.00112 0.00687 -0.01862 -0.01162 1.58406 D20 3.07605 -0.00069 0.00237 -0.01732 -0.01500 3.06105 D21 -0.05152 -0.00050 0.00210 -0.01283 -0.01076 -0.06229 D22 -0.00071 -0.00033 -0.00048 -0.00807 -0.00855 -0.00926 D23 -3.12828 -0.00014 -0.00074 -0.00358 -0.00432 -3.13259 D24 -3.08365 0.00043 -0.00177 0.01434 0.01251 -3.07113 D25 0.06600 0.00056 -0.00298 0.01772 0.01470 0.08070 D26 -0.01234 0.00022 0.00140 0.00485 0.00625 -0.00609 D27 3.13731 0.00036 0.00019 0.00823 0.00843 -3.13744 D28 0.01226 0.00022 -0.00070 0.00579 0.00508 0.01734 D29 -3.14062 0.00023 0.00021 0.00597 0.00618 -3.13443 D30 3.14001 0.00003 -0.00044 0.00134 0.00087 3.14088 D31 -0.01287 0.00004 0.00047 0.00152 0.00198 -0.01089 D32 -0.01076 0.00000 0.00095 -0.00031 0.00064 -0.01012 D33 3.12808 -0.00009 0.00106 -0.00258 -0.00151 3.12657 D34 -3.14094 -0.00001 0.00002 -0.00051 -0.00050 -3.14144 D35 -0.00210 -0.00011 0.00013 -0.00278 -0.00265 -0.00475 D36 -0.00244 -0.00011 -0.00001 -0.00296 -0.00296 -0.00540 D37 3.13772 -0.00017 0.00032 -0.00415 -0.00384 3.13388 D38 -3.14128 -0.00002 -0.00012 -0.00069 -0.00081 3.14110 D39 -0.00111 -0.00008 0.00021 -0.00189 -0.00168 -0.00280 D40 0.01390 0.00000 -0.00116 0.00070 -0.00048 0.01342 D41 -3.13570 -0.00013 0.00004 -0.00269 -0.00267 -3.13837 D42 -3.12627 0.00006 -0.00148 0.00188 0.00040 -3.12588 D43 0.00732 -0.00008 -0.00028 -0.00150 -0.00180 0.00552 Item Value Threshold Converged? Maximum Force 0.015900 0.000450 NO RMS Force 0.003124 0.000300 NO Maximum Displacement 0.255462 0.001800 NO RMS Displacement 0.082141 0.001200 NO Predicted change in Energy=-2.611283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156425 -0.096998 -0.039262 2 6 0 0.019028 -0.081046 1.445083 3 6 0 1.213015 -0.193372 2.183054 4 6 0 1.176012 -0.089050 3.574927 5 6 0 -0.041637 0.104798 4.232164 6 6 0 -1.227394 0.207246 3.496682 7 6 0 -1.201644 0.123240 2.104812 8 1 0 -2.124649 0.206410 1.538544 9 1 0 -2.175670 0.350704 4.005309 10 1 0 -0.067393 0.171349 5.315517 11 1 0 2.099112 -0.169366 4.140913 12 1 0 2.165470 -0.343516 1.680194 13 6 0 0.751012 -1.293550 -0.683445 14 1 0 1.238821 -1.194914 -1.651308 15 1 0 1.072982 -2.116516 -0.049678 16 35 0 -1.247514 -1.454281 -0.976520 17 6 0 0.194216 1.218259 -0.771469 18 1 0 0.038875 1.118993 -1.849087 19 1 0 1.198258 1.635382 -0.601894 20 1 0 -0.531808 1.915848 -0.349769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490775 0.000000 3 C 2.462591 1.408127 0.000000 4 C 3.755260 2.423822 1.396268 0.000000 5 C 4.280774 2.793929 2.421138 1.397214 0.000000 6 C 3.809254 2.417797 2.800305 2.422865 1.399089 7 C 2.547529 1.402504 2.436584 2.803489 2.423135 8 H 2.790130 2.164883 3.422750 3.889539 3.406589 9 H 4.690166 3.399687 3.885849 3.407695 2.160100 10 H 5.366168 3.879618 3.403644 2.154882 1.085701 11 H 4.610112 3.406178 2.149176 1.085774 2.160162 12 H 2.655854 2.175174 1.087466 2.152625 3.403654 13 C 1.483321 2.556676 3.104940 4.445804 5.171738 14 H 2.230627 3.509449 3.963090 5.342322 6.159875 15 H 2.217800 2.736469 2.950116 4.154394 4.950836 16 Br 2.166037 3.058441 4.198452 5.334136 5.569134 17 C 1.505808 2.575264 3.429265 4.643720 5.131449 18 H 2.183557 3.506000 4.399894 5.672069 6.165767 19 H 2.098360 2.920072 3.331740 4.518848 5.219975 20 H 2.149797 2.740894 3.729398 4.726468 4.951189 6 7 8 9 10 6 C 0.000000 7 C 1.394640 0.000000 8 H 2.153919 1.086054 0.000000 9 H 1.085592 2.147640 2.471508 0.000000 10 H 2.157557 3.405506 4.301053 2.488704 0.000000 11 H 3.409181 3.889257 4.975308 4.308437 2.487877 12 H 3.887737 3.425729 4.327540 4.973289 4.297248 13 C 4.862092 3.687076 3.931481 5.766581 6.229226 14 H 5.877930 4.669243 4.842706 6.785647 7.218692 15 H 4.823719 3.851267 4.259493 5.751855 5.943071 16 Br 4.771856 3.461977 3.138919 5.379411 6.604929 17 C 4.610882 3.379421 3.425951 5.402465 6.181898 18 H 5.568838 4.261892 4.121855 6.306221 7.227785 19 H 4.972090 3.920760 4.202993 5.853213 6.225835 20 H 4.265952 3.112409 3.004171 4.911075 5.945959 11 12 13 14 15 11 H 0.000000 12 H 2.467766 0.000000 13 C 5.133769 2.913768 0.000000 14 H 5.944886 3.561244 1.088322 0.000000 15 H 4.733432 2.707307 1.087473 1.855282 0.000000 16 Br 6.248122 4.465466 2.026286 2.589300 2.585013 17 C 5.448452 3.512212 2.574287 2.772854 3.523342 18 H 6.464096 4.372317 2.772404 2.614030 3.843926 19 H 5.153918 3.171665 2.964005 3.018856 3.794388 20 H 5.606789 4.062116 3.472348 3.808671 4.350329 16 17 18 19 20 16 Br 0.000000 17 C 3.043535 0.000000 18 H 3.006312 1.093272 0.000000 19 H 3.958304 1.100385 1.779415 0.000000 20 H 3.501831 1.091592 1.791260 1.770694 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 -0.506426 0.798141 0.321888 2 6 0 0.870026 0.260568 0.124901 3 6 0 1.778782 1.103219 -0.543623 4 6 0 3.111605 0.710148 -0.680155 5 6 0 3.535529 -0.521425 -0.174464 6 6 0 2.628194 -1.360346 0.481587 7 6 0 1.298433 -0.971233 0.640799 8 1 0 0.598939 -1.624957 1.153505 9 1 0 2.953333 -2.320876 0.869112 10 1 0 4.569688 -0.829120 -0.295235 11 1 0 3.811602 1.364918 -1.190238 12 1 0 1.458173 2.063862 -0.939801 13 6 0 -1.308019 1.150585 -0.875390 14 1 0 -2.096093 1.896594 -0.792587 15 1 0 -0.861253 1.010974 -1.856974 16 35 0 -2.032095 -0.632536 -0.241332 17 6 0 -0.843657 1.444208 1.639587 18 1 0 -1.917739 1.575641 1.795526 19 1 0 -0.370388 2.437506 1.624612 20 1 0 -0.409757 0.881019 2.467911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0146179 0.5534978 0.5084726 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 747.7717167954 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= 4.86D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533289/Gau-23136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999967 -0.007700 -0.002362 0.000510 Ang= -0.92 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) = -2920.39132390 A.U. after 13 cycles NFock= 13 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 0.015982693 0.004554317 0.006822211 2 6 0.000947876 -0.002544821 -0.004378160 3 6 -0.001350938 -0.003496714 0.002099314 4 6 -0.000706884 0.000502786 -0.001144586 5 6 0.000471945 -0.000199921 -0.001473174 6 6 0.000395814 -0.000141653 -0.001799317 7 6 0.000856659 0.004102134 0.001462870 8 1 0.000048006 -0.000629093 -0.000373803 9 1 0.000184448 -0.000206384 0.000037975 10 1 -0.000089661 -0.000007150 -0.000165775 11 1 -0.000208739 0.000249419 -0.000106264 12 1 -0.000140608 -0.000135187 0.000027763 13 6 -0.006651039 0.006587350 0.002886220 14 1 -0.000554772 0.000073358 0.000319955 15 1 -0.000647985 0.000139404 -0.000314778 16 35 -0.002576280 -0.005969991 -0.003534072 17 6 -0.006179555 -0.003485541 -0.001181341 18 1 0.000857782 -0.000108638 0.000044981 19 1 -0.000481819 -0.000031255 0.001145172 20 1 -0.000156943 0.000747579 -0.000375191 ------------------------------------------------------------------- Cartesian Forces: Max 0.015982693 RMS 0.003169076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009142917 RMS 0.001704282 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 4 5 DE= -3.42D-03 DEPred=-2.61D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 1.4270D+00 1.0613D+00 Trust test= 1.31D+00 RLast= 3.54D-01 DXMaxT set to 1.06D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00580 0.02047 0.02683 0.02835 Eigenvalues --- 0.02847 0.02848 0.02852 0.02852 0.02854 Eigenvalues --- 0.02857 0.02895 0.03024 0.04975 0.05498 Eigenvalues --- 0.06178 0.09436 0.13066 0.15928 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16089 0.17421 0.17745 0.21986 Eigenvalues --- 0.22047 0.22471 0.22709 0.23476 0.24406 Eigenvalues --- 0.30435 0.32146 0.32204 0.32248 0.32305 Eigenvalues --- 0.32363 0.32822 0.33217 0.33244 0.33269 Eigenvalues --- 0.33308 0.35051 0.38718 0.50584 0.50682 Eigenvalues --- 0.56547 0.56635 0.56704 0.70343 RFO step: Lambda=-6.70784867D-03 EMin= 3.87626543D-03 Quartic linear search produced a step of 0.90817. Iteration 1 RMS(Cart)= 0.14275341 RMS(Int)= 0.03052000 Iteration 2 RMS(Cart)= 0.08017301 RMS(Int)= 0.00198022 Iteration 3 RMS(Cart)= 0.00250077 RMS(Int)= 0.00087986 Iteration 4 RMS(Cart)= 0.00000197 RMS(Int)= 0.00087986 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81716 -0.00585 -0.00987 -0.02650 -0.03637 2.78079 R2 2.80307 -0.00914 -0.01437 -0.03172 -0.04644 2.75663 R3 4.09322 0.00761 0.05785 0.12023 0.17724 4.27046 R4 2.84556 -0.00248 -0.01007 -0.01376 -0.02383 2.82174 R5 2.66098 -0.00097 -0.00825 0.00249 -0.00576 2.65521 R6 2.65035 -0.00105 -0.01123 0.00086 -0.01037 2.63998 R7 2.63856 -0.00204 -0.00932 -0.00191 -0.01123 2.62733 R8 2.05501 -0.00012 0.00532 -0.00031 0.00501 2.06002 R9 2.64035 -0.00124 -0.01067 -0.00025 -0.01093 2.62942 R10 2.05182 -0.00025 0.00711 -0.00067 0.00644 2.05825 R11 2.64389 -0.00090 -0.00929 0.00122 -0.00807 2.63583 R12 2.05168 -0.00016 0.00688 -0.00036 0.00652 2.05820 R13 2.63549 -0.00258 -0.01101 -0.00392 -0.01492 2.62057 R14 2.05147 -0.00017 0.00701 -0.00031 0.00670 2.05817 R15 2.05235 0.00011 0.00610 0.00056 0.00666 2.05901 R16 2.05663 -0.00053 0.00872 -0.00129 0.00742 2.06406 R17 2.05503 -0.00048 0.00903 -0.00110 0.00793 2.06296 R18 3.82913 -0.00126 -0.01605 -0.01875 -0.03360 3.79552 R19 2.06598 -0.00016 0.00564 -0.00085 0.00479 2.07077 R20 2.07943 -0.00028 0.01070 0.00068 0.01139 2.09082 R21 2.06281 0.00044 0.00539 0.00145 0.00684 2.06965 A1 2.06916 -0.00008 -0.01295 0.01771 0.00396 2.07311 A2 1.95822 -0.00011 0.02535 -0.02007 0.00511 1.96334 A3 2.06818 0.00076 0.01353 0.00472 0.01639 2.08456 A4 2.07528 0.00024 -0.01422 0.02017 0.00496 2.08025 A5 1.93177 -0.00074 0.01308 -0.03592 -0.02280 1.90898 A6 2.02953 0.00249 0.00778 0.01017 0.01790 2.04744 A7 2.15333 -0.00291 -0.00713 -0.01363 -0.02077 2.13256 A8 2.09797 0.00041 -0.00100 0.00291 0.00184 2.09981 A9 2.08748 -0.00037 0.00225 -0.00220 -0.00005 2.08743 A10 2.10752 0.00014 -0.00243 0.00104 -0.00140 2.10612 A11 2.08804 0.00022 0.00013 0.00094 0.00103 2.08907 A12 2.09714 -0.00015 -0.00248 -0.00144 -0.00396 2.09317 A13 2.08469 0.00012 0.00313 0.00100 0.00415 2.08885 A14 2.10131 0.00003 -0.00064 0.00040 -0.00021 2.10109 A15 2.09611 0.00045 0.00030 0.00312 0.00339 2.09949 A16 2.09272 -0.00013 0.00067 -0.00065 0.00003 2.09275 A17 2.09434 -0.00032 -0.00098 -0.00248 -0.00344 2.09090 A18 2.09970 -0.00027 0.00171 -0.00112 0.00058 2.10028 A19 2.09867 0.00001 -0.00074 -0.00023 -0.00097 2.09770 A20 2.08482 0.00026 -0.00097 0.00136 0.00039 2.08521 A21 2.08783 -0.00007 -0.00080 -0.00154 -0.00238 2.08545 A22 2.10085 -0.00040 -0.00167 -0.00332 -0.00502 2.09583 A23 2.09446 0.00046 0.00246 0.00473 0.00715 2.10162 A24 2.08607 -0.00023 -0.02109 -0.00237 -0.02745 2.05862 A25 2.06695 0.00008 -0.02046 0.00069 -0.02379 2.04316 A26 2.04223 -0.00015 0.00755 -0.01039 -0.00758 2.03465 A27 1.89720 -0.00212 0.02281 -0.01161 0.01167 1.90887 A28 1.89260 -0.00158 0.02437 -0.01230 0.01277 1.90537 A29 1.97841 -0.00002 -0.00390 0.00275 -0.00121 1.97720 A30 1.85362 -0.00107 0.01769 -0.01304 0.00468 1.85830 A31 1.93226 0.00120 -0.01752 0.00970 -0.00783 1.92443 A32 1.89227 0.00042 -0.00204 0.00070 -0.00136 1.89091 A33 1.92230 -0.00024 0.00746 0.00663 0.01401 1.93630 A34 1.88083 -0.00035 -0.00090 -0.00833 -0.00914 1.87169 D1 1.05521 -0.00062 -0.10703 -0.15511 -0.26145 0.79376 D2 -2.16016 -0.00073 -0.11281 -0.16362 -0.27574 -2.43590 D3 2.30968 -0.00264 -0.12244 -0.20291 -0.32634 1.98334 D4 -0.90570 -0.00276 -0.12822 -0.21142 -0.34062 -1.24632 D5 -1.68776 -0.00311 -0.06494 -0.27437 -0.33902 -2.02678 D6 1.38006 -0.00323 -0.07072 -0.28288 -0.35331 1.02675 D7 -2.69781 -0.00071 0.07202 -0.03024 0.04022 -2.65759 D8 -0.00712 -0.00147 -0.02181 -0.06203 -0.08263 -0.08975 D9 0.04352 0.00191 0.03541 0.08594 0.12024 0.16375 D10 2.73420 0.00115 -0.05842 0.05415 -0.00261 2.73160 D11 -2.88377 0.00017 -0.06616 0.00711 -0.05910 -2.94286 D12 1.32353 0.00037 -0.07295 0.01322 -0.05980 1.26373 D13 -0.71351 0.00077 -0.07315 0.02554 -0.04760 -0.76111 D14 0.65787 -0.00226 -0.02421 -0.11198 -0.13677 0.52110 D15 -1.41802 -0.00207 -0.03101 -0.10588 -0.13747 -1.55549 D16 2.82812 -0.00166 -0.03120 -0.09356 -0.12527 2.70285 D17 -0.58619 -0.00003 -0.00356 -0.05662 -0.05962 -0.64581 D18 -2.66208 0.00017 -0.01036 -0.05052 -0.06032 -2.72240 D19 1.58406 0.00058 -0.01056 -0.03820 -0.04812 1.53595 D20 3.06105 -0.00060 -0.01362 -0.02421 -0.03805 3.02300 D21 -0.06229 -0.00027 -0.00978 -0.01037 -0.02034 -0.08262 D22 -0.00926 -0.00033 -0.00776 -0.01523 -0.02301 -0.03226 D23 -3.13259 -0.00000 -0.00392 -0.00139 -0.00530 -3.13789 D24 -3.07113 0.00010 0.01137 0.01074 0.02193 -3.04921 D25 0.08070 0.00042 0.01335 0.02445 0.03760 0.11830 D26 -0.00609 0.00006 0.00567 0.00216 0.00783 0.00174 D27 -3.13744 0.00037 0.00766 0.01587 0.02351 -3.11394 D28 0.01734 0.00035 0.00461 0.01679 0.02135 0.03869 D29 -3.13443 0.00029 0.00562 0.01325 0.01885 -3.11558 D30 3.14088 0.00003 0.00079 0.00310 0.00379 -3.13852 D31 -0.01089 -0.00003 0.00180 -0.00043 0.00129 -0.00960 D32 -0.01012 -0.00011 0.00059 -0.00543 -0.00484 -0.01496 D33 3.12657 -0.00016 -0.00137 -0.00767 -0.00904 3.11752 D34 -3.14144 -0.00005 -0.00045 -0.00186 -0.00235 3.13940 D35 -0.00475 -0.00010 -0.00241 -0.00410 -0.00655 -0.01131 D36 -0.00540 -0.00017 -0.00269 -0.00781 -0.01050 -0.01590 D37 3.13388 -0.00016 -0.00349 -0.00717 -0.01070 3.12318 D38 3.14110 -0.00012 -0.00073 -0.00557 -0.00631 3.13479 D39 -0.00280 -0.00012 -0.00153 -0.00494 -0.00651 -0.00931 D40 0.01342 0.00019 -0.00043 0.00934 0.00888 0.02231 D41 -3.13837 -0.00013 -0.00243 -0.00436 -0.00692 3.13790 D42 -3.12588 0.00018 0.00036 0.00871 0.00908 -3.11680 D43 0.00552 -0.00013 -0.00163 -0.00499 -0.00672 -0.00120 Item Value Threshold Converged? Maximum Force 0.009143 0.000450 NO RMS Force 0.001704 0.000300 NO Maximum Displacement 0.697420 0.001800 NO RMS Displacement 0.219675 0.001200 NO Predicted change in Energy=-5.560371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181389 -0.088649 -0.019828 2 6 0 0.043903 -0.088898 1.445266 3 6 0 1.186329 -0.404561 2.199894 4 6 0 1.150536 -0.281452 3.584293 5 6 0 -0.026288 0.107803 4.216467 6 6 0 -1.166987 0.392801 3.466067 7 6 0 -1.133977 0.309260 2.082234 8 1 0 -2.025252 0.528277 1.495001 9 1 0 -2.092058 0.680720 3.963624 10 1 0 -0.060261 0.182360 5.302533 11 1 0 2.042734 -0.502385 4.168663 12 1 0 2.109543 -0.712575 1.708814 13 6 0 0.881201 -1.197117 -0.659757 14 1 0 1.380355 -1.005820 -1.612260 15 1 0 1.346643 -1.935472 -0.004059 16 35 0 -1.025580 -1.727586 -1.001632 17 6 0 -0.007877 1.185860 -0.774444 18 1 0 -0.080233 1.040944 -1.858212 19 1 0 0.881793 1.809436 -0.565193 20 1 0 -0.880396 1.726672 -0.392704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471530 0.000000 3 C 2.457004 1.405077 0.000000 4 C 3.737126 2.416020 1.390323 0.000000 5 C 4.245930 2.779061 2.408220 1.391431 0.000000 6 C 3.768471 2.404564 2.788741 2.416508 1.394819 7 C 2.511410 1.397018 2.430473 2.797163 2.412988 8 H 2.746737 2.159810 3.417793 3.886700 3.402798 9 H 4.650632 3.390689 3.877679 3.403540 2.158603 10 H 5.334732 3.868197 3.394824 2.152557 1.089152 11 H 4.602090 3.403408 2.149197 1.089181 2.157653 12 H 2.663694 2.173775 1.090117 2.150112 3.394572 13 C 1.458748 2.521971 2.983094 4.350051 5.128734 14 H 2.194212 3.460537 3.864153 5.251827 6.098596 15 H 2.183763 2.684680 2.688270 3.956072 4.885975 16 Br 2.259829 3.133113 4.110073 5.278020 5.621014 17 C 1.493198 2.560234 3.578023 4.742733 5.106049 18 H 2.173496 3.493554 4.490199 5.734491 6.146169 19 H 2.095404 2.889234 3.555310 4.654274 5.156010 20 H 2.135841 2.743858 3.941455 4.896300 4.959304 6 7 8 9 10 6 C 0.000000 7 C 1.386745 0.000000 8 H 2.154083 1.089579 0.000000 9 H 1.089136 2.143719 2.474228 0.000000 10 H 2.154470 3.396954 4.298622 2.483796 0.000000 11 H 3.405482 3.886314 4.975866 4.305611 2.485382 12 H 3.878845 3.421112 4.322263 4.967785 4.292292 13 C 4.872918 3.721374 4.008420 5.808803 6.191786 14 H 5.851025 4.658389 4.858671 6.781781 7.162508 15 H 4.876573 3.942704 4.436993 5.866143 5.884259 16 Br 4.947359 3.697394 3.510190 5.620594 6.657494 17 C 4.467035 3.193295 3.106862 5.200794 6.159497 18 H 5.472574 4.144014 3.910238 6.170168 7.212062 19 H 4.738714 3.650031 3.786380 5.534254 6.161578 20 H 4.092854 2.863333 2.512026 4.641091 5.957621 11 12 13 14 15 11 H 0.000000 12 H 2.469716 0.000000 13 C 5.014523 2.711777 0.000000 14 H 5.840484 3.412806 1.092251 0.000000 15 H 4.466529 2.238622 1.091670 1.857875 0.000000 16 Br 6.135765 4.266821 2.008504 2.585022 2.581823 17 C 5.611548 3.775459 2.546015 2.726277 3.488686 18 H 6.573589 4.538020 2.714695 2.526471 3.785884 19 H 5.394597 3.610958 3.008040 3.044763 3.815140 20 H 5.858280 4.393864 3.423899 3.750311 4.303725 16 17 18 19 20 16 Br 0.000000 17 C 3.094430 0.000000 18 H 3.048306 1.095806 0.000000 19 H 4.042162 1.106412 1.785490 0.000000 20 H 3.510523 1.095214 1.805048 1.772545 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 -0.457672 0.723796 0.511241 2 6 0 0.894720 0.241910 0.188401 3 6 0 1.688579 1.054962 -0.638023 4 6 0 3.019417 0.718364 -0.858407 5 6 0 3.543670 -0.442756 -0.298907 6 6 0 2.744638 -1.262759 0.497750 7 6 0 1.426035 -0.919161 0.755214 8 1 0 0.799736 -1.560546 1.374534 9 1 0 3.151777 -2.180085 0.920797 10 1 0 4.580013 -0.717777 -0.490245 11 1 0 3.642589 1.360832 -1.479057 12 1 0 1.281050 1.964034 -1.080588 13 6 0 -1.286365 1.261789 -0.561968 14 1 0 -2.041333 2.006856 -0.301371 15 1 0 -0.823441 1.358981 -1.545838 16 35 0 -2.075120 -0.576659 -0.382908 17 6 0 -0.804577 1.041773 1.928346 18 1 0 -1.877383 1.199087 2.086868 19 1 0 -0.274428 1.980228 2.178129 20 1 0 -0.420034 0.263968 2.596656 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0005215 0.5300970 0.5144196 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 744.2769075839 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= 4.71D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533289/Gau-23136.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998249 -0.058589 -0.007237 -0.003779 Ang= -6.78 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) = -2920.39855734 A.U. after 15 cycles NFock= 15 Conv=0.65D-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 0.012135560 0.013652738 0.016306713 2 6 0.003324770 -0.002558726 -0.014958808 3 6 0.004693880 -0.005797022 0.002061578 4 6 0.007163653 -0.001999400 0.000965082 5 6 -0.000361403 0.000270583 0.006693432 6 6 -0.008819042 0.002019491 0.001104329 7 6 -0.007001052 0.007187806 0.000553130 8 1 0.001594666 -0.000548978 0.001520452 9 1 0.002286346 -0.000789219 -0.000786818 10 1 0.000144238 -0.000008187 -0.002332698 11 1 -0.002071344 0.000751528 -0.001409266 12 1 -0.001739534 0.001455953 0.001832845 13 6 0.003714417 -0.003253033 -0.003021526 14 1 -0.001898720 -0.002862972 0.002038820 15 1 -0.002424569 -0.000195070 -0.004707744 16 35 -0.001554948 -0.007227228 -0.004272658 17 6 -0.007037576 -0.000085308 -0.001883916 18 1 -0.000618201 0.000788701 0.002266399 19 1 -0.002981375 -0.002443899 0.000655746 20 1 0.001450235 0.001642242 -0.002625093 ------------------------------------------------------------------- Cartesian Forces: Max 0.016306713 RMS 0.004924833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009931727 RMS 0.002686624 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= -7.23D-03 DEPred=-5.56D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 8.66D-01 DXNew= 1.7849D+00 2.5977D+00 Trust test= 1.30D+00 RLast= 8.66D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00581 0.02039 0.02307 0.02833 Eigenvalues --- 0.02849 0.02851 0.02852 0.02853 0.02855 Eigenvalues --- 0.02857 0.02905 0.03012 0.05262 0.05727 Eigenvalues --- 0.06193 0.08404 0.13055 0.15882 0.15991 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16075 0.16152 0.17643 0.17767 0.21973 Eigenvalues --- 0.22059 0.23035 0.23113 0.23746 0.23975 Eigenvalues --- 0.30635 0.32129 0.32220 0.32244 0.32305 Eigenvalues --- 0.32371 0.32804 0.33217 0.33245 0.33284 Eigenvalues --- 0.33309 0.34859 0.48062 0.50550 0.51741 Eigenvalues --- 0.56546 0.56693 0.56925 1.01203 RFO step: Lambda=-4.43888968D-03 EMin= 1.07296197D-03 Quartic linear search produced a step of 0.70611. Iteration 1 RMS(Cart)= 0.14505146 RMS(Int)= 0.03433911 Iteration 2 RMS(Cart)= 0.08774022 RMS(Int)= 0.00272017 Iteration 3 RMS(Cart)= 0.00317571 RMS(Int)= 0.00128957 Iteration 4 RMS(Cart)= 0.00000379 RMS(Int)= 0.00128957 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00128957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78079 -0.00466 -0.02568 -0.02916 -0.05484 2.72595 R2 2.75663 0.00770 -0.03279 -0.01237 -0.04481 2.71183 R3 4.27046 0.00852 0.12515 0.15471 0.27696 4.54741 R4 2.82174 0.00188 -0.01683 -0.00666 -0.02349 2.79825 R5 2.65521 0.00656 -0.00407 0.00844 0.00438 2.65960 R6 2.63998 0.00993 -0.00732 0.01025 0.00296 2.64294 R7 2.62733 0.00198 -0.00793 -0.00316 -0.01110 2.61623 R8 2.06002 -0.00271 0.00354 -0.00468 -0.00115 2.05888 R9 2.62942 0.00572 -0.00772 0.00203 -0.00572 2.62370 R10 2.05825 -0.00261 0.00455 -0.00252 0.00202 2.06028 R11 2.63583 0.00519 -0.00570 0.00324 -0.00248 2.63334 R12 2.05820 -0.00233 0.00460 -0.00186 0.00274 2.06094 R13 2.62057 0.00231 -0.01054 -0.00448 -0.01500 2.60557 R14 2.05817 -0.00251 0.00473 -0.00233 0.00240 2.06057 R15 2.05901 -0.00223 0.00470 -0.00249 0.00221 2.06122 R16 2.06406 -0.00315 0.00524 -0.00288 0.00237 2.06642 R17 2.06296 -0.00373 0.00560 -0.00442 0.00118 2.06414 R18 3.79552 -0.00117 -0.02373 -0.02186 -0.04232 3.75320 R19 2.07077 -0.00230 0.00338 -0.00329 0.00009 2.07086 R20 2.09082 -0.00365 0.00804 -0.00103 0.00701 2.09782 R21 2.06965 -0.00126 0.00483 -0.00032 0.00452 2.07417 A1 2.07311 0.00433 0.00279 0.02604 0.02433 2.09744 A2 1.96334 0.00138 0.00361 -0.00310 0.00247 1.96581 A3 2.08456 -0.00266 0.01157 -0.00027 0.00660 2.09116 A4 2.08025 -0.00057 0.00350 0.00483 0.00357 2.08382 A5 1.90898 -0.00008 -0.01610 -0.03086 -0.04512 1.86385 A6 2.04744 0.00588 0.01264 0.02740 0.03990 2.08733 A7 2.13256 -0.00399 -0.01466 -0.02135 -0.03603 2.09653 A8 2.09981 -0.00190 0.00130 -0.00669 -0.00544 2.09437 A9 2.08743 0.00030 -0.00003 0.00277 0.00256 2.09000 A10 2.10612 0.00060 -0.00099 0.00260 0.00148 2.10760 A11 2.08907 -0.00092 0.00073 -0.00586 -0.00527 2.08381 A12 2.09317 0.00057 -0.00280 -0.00138 -0.00424 2.08894 A13 2.08885 -0.00028 0.00293 0.00219 0.00515 2.09399 A14 2.10109 -0.00029 -0.00015 -0.00079 -0.00091 2.10018 A15 2.09949 0.00094 0.00239 0.00361 0.00593 2.10542 A16 2.09275 -0.00050 0.00002 -0.00128 -0.00122 2.09153 A17 2.09090 -0.00044 -0.00243 -0.00230 -0.00470 2.08620 A18 2.10028 -0.00110 0.00041 -0.00314 -0.00275 2.09753 A19 2.09770 0.00014 -0.00069 -0.00068 -0.00135 2.09634 A20 2.08521 0.00096 0.00027 0.00382 0.00410 2.08931 A21 2.08545 0.00119 -0.00168 0.00449 0.00270 2.08815 A22 2.09583 -0.00022 -0.00354 -0.00265 -0.00631 2.08952 A23 2.10162 -0.00098 0.00505 -0.00217 0.00274 2.10436 A24 2.05862 0.00166 -0.01938 -0.00075 -0.02374 2.03489 A25 2.04316 0.00374 -0.01680 0.01205 -0.00841 2.03475 A26 2.03465 -0.00322 -0.00535 -0.01994 -0.02962 2.00503 A27 1.90887 -0.00185 0.00824 -0.01970 -0.01315 1.89572 A28 1.90537 -0.00247 0.00902 -0.02446 -0.01767 1.88770 A29 1.97720 0.00020 -0.00085 0.00112 0.00023 1.97743 A30 1.85830 -0.00228 0.00331 -0.00512 -0.00181 1.85649 A31 1.92443 0.00465 -0.00553 0.01495 0.00938 1.93381 A32 1.89091 0.00086 -0.00096 0.00053 -0.00043 1.89049 A33 1.93630 -0.00241 0.00989 -0.00139 0.00843 1.94473 A34 1.87169 -0.00116 -0.00645 -0.01136 -0.01780 1.85389 D1 0.79376 -0.00015 -0.18461 -0.04459 -0.22750 0.56626 D2 -2.43590 -0.00029 -0.19470 -0.05314 -0.24621 -2.68210 D3 1.98334 -0.00250 -0.23043 -0.09972 -0.33134 1.65200 D4 -1.24632 -0.00264 -0.24052 -0.10826 -0.35005 -1.59637 D5 -2.02678 -0.00383 -0.23939 -0.15076 -0.39055 -2.41733 D6 1.02675 -0.00397 -0.24947 -0.15931 -0.40926 0.61749 D7 -2.65759 -0.00277 0.02840 -0.02432 0.00288 -2.65471 D8 -0.08975 0.00001 -0.05834 -0.04612 -0.10497 -0.19472 D9 0.16375 0.00050 0.08490 0.08062 0.16579 0.32955 D10 2.73160 0.00329 -0.00184 0.05882 0.05793 2.78953 D11 -2.94286 0.00134 -0.04173 0.05630 0.01413 -2.92873 D12 1.26373 0.00167 -0.04222 0.05836 0.01571 1.27944 D13 -0.76111 0.00194 -0.03361 0.06702 0.03300 -0.72810 D14 0.52110 -0.00325 -0.09657 -0.05421 -0.15148 0.36962 D15 -1.55549 -0.00293 -0.09707 -0.05215 -0.14990 -1.70539 D16 2.70285 -0.00265 -0.08845 -0.04350 -0.13260 2.57025 D17 -0.64581 0.00075 -0.04210 0.01844 -0.02258 -0.66838 D18 -2.72240 0.00108 -0.04259 0.02050 -0.02100 -2.74339 D19 1.53595 0.00135 -0.03398 0.02916 -0.00370 1.53225 D20 3.02300 -0.00017 -0.02687 -0.01026 -0.03767 2.98533 D21 -0.08262 0.00033 -0.01436 0.00554 -0.00920 -0.09182 D22 -0.03226 0.00009 -0.01625 -0.00106 -0.01736 -0.04962 D23 -3.13789 0.00058 -0.00374 0.01474 0.01111 -3.12678 D24 -3.04921 -0.00058 0.01548 -0.00195 0.01302 -3.03618 D25 0.11830 -0.00013 0.02655 0.01247 0.03848 0.15678 D26 0.00174 -0.00035 0.00553 -0.00910 -0.00354 -0.00180 D27 -3.11394 0.00010 0.01660 0.00531 0.02192 -3.09202 D28 0.03869 0.00018 0.01508 0.00875 0.02372 0.06241 D29 -3.11558 0.00026 0.01331 0.01060 0.02390 -3.09168 D30 -3.13852 -0.00028 0.00268 -0.00672 -0.00422 3.14045 D31 -0.00960 -0.00020 0.00091 -0.00486 -0.00404 -0.01364 D32 -0.01496 -0.00018 -0.00342 -0.00633 -0.00969 -0.02465 D33 3.11752 -0.00002 -0.00639 -0.00221 -0.00857 3.10895 D34 3.13940 -0.00026 -0.00166 -0.00822 -0.00991 3.12949 D35 -0.01131 -0.00009 -0.00463 -0.00410 -0.00879 -0.02010 D36 -0.01590 -0.00008 -0.00741 -0.00384 -0.01125 -0.02715 D37 3.12318 0.00000 -0.00756 -0.00110 -0.00878 3.11440 D38 3.13479 -0.00025 -0.00446 -0.00797 -0.01238 3.12241 D39 -0.00931 -0.00016 -0.00460 -0.00523 -0.00991 -0.01922 D40 0.02231 0.00031 0.00627 0.01144 0.01758 0.03989 D41 3.13790 -0.00013 -0.00489 -0.00303 -0.00823 3.12966 D42 -3.11680 0.00023 0.00641 0.00872 0.01513 -3.10167 D43 -0.00120 -0.00021 -0.00474 -0.00575 -0.01069 -0.01189 Item Value Threshold Converged? Maximum Force 0.009932 0.000450 NO RMS Force 0.002687 0.000300 NO Maximum Displacement 0.684622 0.001800 NO RMS Displacement 0.228255 0.001200 NO Predicted change in Energy=-7.888327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239640 -0.063791 0.008579 2 6 0 0.097779 -0.091382 1.443831 3 6 0 1.142110 -0.604165 2.235787 4 6 0 1.092811 -0.464127 3.612254 5 6 0 -0.021348 0.114538 4.205096 6 6 0 -1.077747 0.582336 3.425967 7 6 0 -1.012727 0.503794 2.050935 8 1 0 -1.840594 0.857836 1.435284 9 1 0 -1.959766 1.012245 3.901583 10 1 0 -0.076137 0.198295 5.291097 11 1 0 1.921498 -0.818250 4.225868 12 1 0 2.019195 -1.057952 1.775531 13 6 0 0.993245 -1.084765 -0.661514 14 1 0 1.464074 -0.804171 -1.607736 15 1 0 1.590253 -1.745963 -0.029446 16 35 0 -0.728625 -1.993074 -1.054920 17 6 0 -0.218513 1.120010 -0.753907 18 1 0 -0.259199 0.949657 -1.835672 19 1 0 0.519507 1.925081 -0.555022 20 1 0 -1.179940 1.483470 -0.368827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442510 0.000000 3 C 2.463110 1.407398 0.000000 4 C 3.724867 2.414764 1.384450 0.000000 5 C 4.208405 2.771494 2.397572 1.388404 0.000000 6 C 3.719077 2.400963 2.784256 2.416839 1.393505 7 C 2.462071 1.398583 2.430035 2.794258 2.403074 8 H 2.685564 2.158327 3.416837 3.884796 3.396175 9 H 4.598991 3.389989 3.874183 3.403176 2.157651 10 H 5.298434 3.862074 3.385704 2.150292 1.090603 11 H 4.602540 3.404999 2.147953 1.090251 2.155267 12 H 2.697645 2.176263 1.089511 2.141113 3.382505 13 C 1.435037 2.494222 2.940661 4.319744 5.113866 14 H 2.158674 3.418609 3.862166 5.244211 6.069557 15 H 2.157615 2.671266 2.576008 3.892625 4.897967 16 Br 2.406387 3.247018 4.032055 5.238111 5.710520 17 C 1.480768 2.529341 3.709763 4.826222 5.063750 18 H 2.162679 3.459239 4.577642 5.788489 6.102858 19 H 2.086045 2.870434 3.817504 4.837683 5.121457 20 H 2.133462 2.720010 4.066221 4.980716 4.912951 6 7 8 9 10 6 C 0.000000 7 C 1.378808 0.000000 8 H 2.149571 1.090749 0.000000 9 H 1.090407 2.140164 2.474000 0.000000 10 H 2.151609 3.386618 4.291340 2.478169 0.000000 11 H 3.405430 3.884303 4.974933 4.303496 2.481657 12 H 3.873698 3.421615 4.322497 4.963662 4.281095 13 C 4.876037 3.728917 4.025034 5.825768 6.182507 14 H 5.807015 4.607731 4.789892 6.736070 7.139403 15 H 4.947634 4.020559 4.549276 5.971879 5.904674 16 Br 5.180055 3.995171 3.945285 5.925755 6.745351 17 C 4.301015 2.979536 2.737232 4.971636 6.116527 18 H 5.337583 3.984007 3.634335 5.984308 7.168605 19 H 4.494715 3.340480 3.266558 5.180868 6.124842 20 H 3.901660 2.615907 2.020568 4.366529 5.908028 11 12 13 14 15 11 H 0.000000 12 H 2.463971 0.000000 13 C 4.981886 2.644330 0.000000 14 H 5.851527 3.437885 1.093503 0.000000 15 H 4.367846 1.978710 1.092296 1.842252 0.000000 16 Br 6.024125 4.054185 1.986109 2.554804 2.547519 17 C 5.756271 4.018571 2.517524 2.694920 3.465585 18 H 6.680060 4.718301 2.661979 2.469319 3.734875 19 H 5.687561 4.071735 3.048760 3.073960 3.859960 20 H 6.002337 4.614279 3.377015 3.709314 4.268301 16 17 18 19 20 16 Br 0.000000 17 C 3.168930 0.000000 18 H 3.080519 1.095852 0.000000 19 H 4.142423 1.110120 1.788267 0.000000 20 H 3.572222 1.097603 1.812280 1.765732 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 -0.373206 -0.544725 0.760431 2 6 0 0.934372 -0.181393 0.271490 3 6 0 1.593107 0.937720 0.814100 4 6 0 2.915636 1.182332 0.485799 5 6 0 3.558512 0.364388 -0.433627 6 6 0 2.894340 -0.718068 -1.007230 7 6 0 1.596768 -1.007816 -0.641903 8 1 0 1.067075 -1.846813 -1.094942 9 1 0 3.399022 -1.339780 -1.747337 10 1 0 4.590757 0.573187 -0.716977 11 1 0 3.443494 2.021189 0.940038 12 1 0 1.093626 1.581933 1.536972 13 6 0 -1.283132 0.470146 1.209210 14 1 0 -2.012500 0.172871 1.967761 15 1 0 -0.871861 1.474128 1.335651 16 35 0 -2.150240 0.376696 -0.575172 17 6 0 -0.704195 -1.969926 0.988296 18 1 0 -1.773313 -2.145699 1.152557 19 1 0 -0.155638 -2.276041 1.903581 20 1 0 -0.315479 -2.595287 0.174320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9967698 0.5151581 0.4986571 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 738.8391437152 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-13362/533289/Gau-23136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.738413 -0.674202 -0.008116 -0.011539 Ang= -84.81 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) = -2920.40542522 A.U. after 15 cycles NFock= 15 Conv=0.57D-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 -0.002255882 0.019273479 0.022276817 2 6 0.004623218 -0.000825229 -0.017184119 3 6 0.008450602 -0.005958540 0.002730521 4 6 0.010581524 -0.006491903 0.001289126 5 6 -0.002444401 0.001769136 0.011860285 6 6 -0.012768099 0.005638833 0.003925759 7 6 -0.011650621 0.007478263 0.001296124 8 1 0.002156715 -0.001079004 0.004620139 9 1 0.003025197 -0.001243286 -0.001020502 10 1 0.000386949 -0.000081292 -0.003029775 11 1 -0.002628373 0.000946156 -0.002021656 12 1 -0.002007045 0.002323967 0.002786668 13 6 0.016691745 -0.014919647 -0.012443066 14 1 -0.000937738 -0.003227238 0.002742341 15 1 -0.002213676 0.000366616 -0.006530712 16 35 -0.002967476 -0.007938558 -0.004846486 17 6 -0.003860473 0.005397871 -0.003012393 18 1 -0.001672014 0.000743871 0.003071739 19 1 -0.003341855 -0.003671512 -0.000952056 20 1 0.002831703 0.001498017 -0.005558754 ------------------------------------------------------------------- Cartesian Forces: Max 0.022276817 RMS 0.007119746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027370573 RMS 0.004748354 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= -6.87D-03 DEPred=-7.89D-03 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 9.34D-01 DXNew= 3.0019D+00 2.8010D+00 Trust test= 8.71D-01 RLast= 9.34D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00428 0.00591 0.01464 0.02088 0.02776 Eigenvalues --- 0.02836 0.02849 0.02852 0.02853 0.02856 Eigenvalues --- 0.02857 0.02873 0.02882 0.05151 0.05941 Eigenvalues --- 0.06210 0.06895 0.12929 0.15829 0.15971 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16013 Eigenvalues --- 0.16077 0.16197 0.17316 0.17469 0.21916 Eigenvalues --- 0.22023 0.22885 0.23413 0.23737 0.26818 Eigenvalues --- 0.30811 0.32190 0.32221 0.32260 0.32305 Eigenvalues --- 0.32743 0.32903 0.33217 0.33246 0.33288 Eigenvalues --- 0.33376 0.34114 0.48475 0.50538 0.52605 Eigenvalues --- 0.56524 0.56598 0.56952 0.95266 RFO step: Lambda=-5.60120783D-03 EMin= 4.27749678D-03 Quartic linear search produced a step of 0.25342. Iteration 1 RMS(Cart)= 0.08676474 RMS(Int)= 0.00414175 Iteration 2 RMS(Cart)= 0.00591040 RMS(Int)= 0.00097081 Iteration 3 RMS(Cart)= 0.00002498 RMS(Int)= 0.00097027 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00097027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72595 0.00540 -0.01390 -0.01111 -0.02501 2.70094 R2 2.71183 0.02737 -0.01135 0.02286 0.01246 2.72429 R3 4.54741 0.00872 0.07018 0.17051 0.23935 4.78676 R4 2.79825 0.00836 -0.00595 0.00939 0.00344 2.80169 R5 2.65960 0.01197 0.00111 0.01531 0.01646 2.67606 R6 2.64294 0.01935 0.00075 0.02442 0.02521 2.66815 R7 2.61623 0.00425 -0.00281 -0.00302 -0.00584 2.61039 R8 2.05888 -0.00376 -0.00029 -0.00882 -0.00911 2.04976 R9 2.62370 0.01052 -0.00145 0.00758 0.00608 2.62979 R10 2.06028 -0.00344 0.00051 -0.00686 -0.00634 2.05393 R11 2.63334 0.00757 -0.00063 0.00479 0.00412 2.63746 R12 2.06094 -0.00304 0.00069 -0.00557 -0.00487 2.05607 R13 2.60557 0.00688 -0.00380 -0.00021 -0.00401 2.60156 R14 2.06057 -0.00338 0.00061 -0.00657 -0.00597 2.05461 R15 2.06122 -0.00459 0.00056 -0.01074 -0.01018 2.05104 R16 2.06642 -0.00360 0.00060 -0.00664 -0.00604 2.06038 R17 2.06414 -0.00521 0.00030 -0.01130 -0.01100 2.05314 R18 3.75320 0.00117 -0.01072 -0.00650 -0.01620 3.73700 R19 2.07086 -0.00309 0.00002 -0.00670 -0.00668 2.06418 R20 2.09782 -0.00505 0.00178 -0.00763 -0.00586 2.09197 R21 2.07417 -0.00393 0.00114 -0.00861 -0.00747 2.06670 A1 2.09744 0.00569 0.00617 0.02334 0.02543 2.12287 A2 1.96581 0.00148 0.00063 0.00123 0.00418 1.96999 A3 2.09116 0.00161 0.00167 0.01928 0.01815 2.10931 A4 2.08382 -0.00704 0.00091 -0.03165 -0.03337 2.05045 A5 1.86385 -0.00197 -0.01143 -0.02601 -0.03835 1.82551 A6 2.08733 0.00244 0.01011 0.01711 0.02712 2.11445 A7 2.09653 0.00386 -0.00913 0.00545 -0.00379 2.09274 A8 2.09437 -0.00623 -0.00138 -0.02046 -0.02180 2.07257 A9 2.09000 0.00222 0.00065 0.00884 0.00951 2.09951 A10 2.10760 0.00029 0.00038 0.00336 0.00366 2.11126 A11 2.08381 -0.00250 -0.00133 -0.01228 -0.01367 2.07013 A12 2.08894 0.00179 -0.00107 0.00257 0.00145 2.09039 A13 2.09399 -0.00101 0.00130 -0.00086 0.00046 2.09445 A14 2.10018 -0.00077 -0.00023 -0.00165 -0.00187 2.09831 A15 2.10542 0.00037 0.00150 0.00048 0.00192 2.10734 A16 2.09153 -0.00033 -0.00031 -0.00022 -0.00049 2.09104 A17 2.08620 -0.00004 -0.00119 -0.00028 -0.00144 2.08477 A18 2.09753 -0.00116 -0.00070 -0.00450 -0.00522 2.09231 A19 2.09634 0.00005 -0.00034 -0.00121 -0.00155 2.09480 A20 2.08931 0.00111 0.00104 0.00571 0.00676 2.09607 A21 2.08815 0.00304 0.00068 0.01326 0.01392 2.10207 A22 2.08952 0.00101 -0.00160 0.00416 0.00243 2.09195 A23 2.10436 -0.00406 0.00069 -0.01813 -0.01756 2.08680 A24 2.03489 0.00185 -0.00602 0.00044 -0.00666 2.02822 A25 2.03475 0.00569 -0.00213 0.02590 0.02214 2.05689 A26 2.00503 -0.00412 -0.00751 -0.03040 -0.03864 1.96639 A27 1.89572 0.00117 -0.00333 -0.02560 -0.03111 1.86461 A28 1.88770 -0.00178 -0.00448 -0.02887 -0.03779 1.84991 A29 1.97743 -0.00060 0.00006 -0.00645 -0.00649 1.97094 A30 1.85649 -0.00074 -0.00046 -0.00448 -0.00498 1.85151 A31 1.93381 0.00694 0.00238 0.04045 0.04273 1.97654 A32 1.89049 0.00017 -0.00011 -0.00401 -0.00417 1.88632 A33 1.94473 -0.00406 0.00214 -0.01658 -0.01457 1.93017 A34 1.85389 -0.00181 -0.00451 -0.00990 -0.01444 1.83945 D1 0.56626 -0.00001 -0.05765 0.00627 -0.04994 0.51632 D2 -2.68210 0.00032 -0.06239 0.02761 -0.03315 -2.71526 D3 1.65200 -0.00139 -0.08397 -0.05156 -0.13559 1.51641 D4 -1.59637 -0.00106 -0.08871 -0.03021 -0.11880 -1.71516 D5 -2.41733 -0.00127 -0.09897 -0.07082 -0.17145 -2.58878 D6 0.61749 -0.00094 -0.10371 -0.04948 -0.15466 0.46283 D7 -2.65471 -0.00298 0.00073 -0.02974 -0.02798 -2.68269 D8 -0.19472 0.00024 -0.02660 -0.04730 -0.07531 -0.27003 D9 0.32955 -0.00095 0.04201 0.05159 0.09405 0.42359 D10 2.78953 0.00227 0.01468 0.03403 0.04672 2.83625 D11 -2.92873 0.00024 0.00358 0.01453 0.01748 -2.91126 D12 1.27944 0.00087 0.00398 0.02608 0.02944 1.30889 D13 -0.72810 -0.00006 0.00836 0.01999 0.02776 -0.70035 D14 0.36962 -0.00216 -0.03839 -0.06690 -0.10426 0.26536 D15 -1.70539 -0.00153 -0.03799 -0.05535 -0.09230 -1.79768 D16 2.57025 -0.00246 -0.03360 -0.06145 -0.09399 2.47627 D17 -0.66838 0.00181 -0.00572 0.00717 0.00100 -0.66738 D18 -2.74339 0.00244 -0.00532 0.01872 0.01297 -2.73043 D19 1.53225 0.00151 -0.00094 0.01262 0.01128 1.54353 D20 2.98533 0.00135 -0.00955 0.02198 0.01241 2.99774 D21 -0.09182 0.00129 -0.00233 0.02383 0.02151 -0.07031 D22 -0.04962 0.00040 -0.00440 -0.00094 -0.00527 -0.05489 D23 -3.12678 0.00034 0.00282 0.00092 0.00384 -3.12293 D24 -3.03618 -0.00097 0.00330 -0.01918 -0.01579 -3.05197 D25 0.15678 -0.00059 0.00975 -0.00296 0.00697 0.16376 D26 -0.00180 -0.00010 -0.00090 0.00457 0.00358 0.00179 D27 -3.09202 0.00028 0.00556 0.02078 0.02635 -3.06567 D28 0.06241 -0.00037 0.00601 -0.00405 0.00197 0.06438 D29 -3.09168 -0.00015 0.00606 0.00067 0.00672 -3.08496 D30 3.14045 -0.00021 -0.00107 -0.00531 -0.00631 3.13414 D31 -0.01364 0.00001 -0.00102 -0.00059 -0.00156 -0.01519 D32 -0.02465 0.00026 -0.00246 0.00603 0.00359 -0.02106 D33 3.10895 0.00030 -0.00217 0.00399 0.00184 3.11079 D34 3.12949 0.00004 -0.00251 0.00129 -0.00119 3.12829 D35 -0.02010 0.00008 -0.00223 -0.00074 -0.00294 -0.02304 D36 -0.02715 0.00007 -0.00285 -0.00205 -0.00488 -0.03203 D37 3.11440 -0.00003 -0.00222 -0.00693 -0.00912 3.10529 D38 3.12241 0.00003 -0.00314 -0.00001 -0.00314 3.11927 D39 -0.01922 -0.00007 -0.00251 -0.00490 -0.00738 -0.02660 D40 0.03989 -0.00020 0.00446 -0.00329 0.00114 0.04103 D41 3.12966 -0.00044 -0.00209 -0.01897 -0.02096 3.10870 D42 -3.10167 -0.00011 0.00383 0.00157 0.00538 -3.09628 D43 -0.01189 -0.00034 -0.00271 -0.01411 -0.01672 -0.02861 Item Value Threshold Converged? Maximum Force 0.027371 0.000450 NO RMS Force 0.004748 0.000300 NO Maximum Displacement 0.258589 0.001800 NO RMS Displacement 0.087358 0.001200 NO Predicted change in Energy=-3.826830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279975 -0.026373 0.027812 2 6 0 0.137484 -0.063476 1.449483 3 6 0 1.130631 -0.651347 2.270112 4 6 0 1.060921 -0.529310 3.644304 5 6 0 -0.030362 0.108080 4.226928 6 6 0 -1.045883 0.649083 3.437014 7 6 0 -0.953931 0.587488 2.064782 8 1 0 -1.760899 0.982277 1.455723 9 1 0 -1.909690 1.114648 3.905204 10 1 0 -0.100078 0.179189 5.310386 11 1 0 1.853117 -0.936742 4.267011 12 1 0 1.993026 -1.145357 1.835626 13 6 0 1.012692 -1.042629 -0.685388 14 1 0 1.448942 -0.742339 -1.638425 15 1 0 1.667008 -1.693355 -0.111930 16 35 0 -0.593708 -2.117239 -1.104119 17 6 0 -0.286423 1.091643 -0.764212 18 1 0 -0.308666 0.884962 -1.836566 19 1 0 0.382667 1.957193 -0.594993 20 1 0 -1.271309 1.413227 -0.413985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429276 0.000000 3 C 2.478330 1.416110 0.000000 4 C 3.733877 2.426310 1.381360 0.000000 5 C 4.212715 2.787796 2.398701 1.391623 0.000000 6 C 3.719785 2.420408 2.791056 2.422850 1.395683 7 C 2.459390 1.411925 2.433572 2.793163 2.399519 8 H 2.687280 2.167370 3.419489 3.877816 3.382094 9 H 4.596817 3.407265 3.877604 3.405171 2.156052 10 H 5.300216 3.875809 3.383445 2.150748 1.088024 11 H 4.612413 3.412397 2.142671 1.086894 2.154240 12 H 2.730360 2.182341 1.084688 2.125947 3.373949 13 C 1.441632 2.506472 2.983620 4.360281 5.151984 14 H 2.157646 3.422858 3.922533 5.301242 6.108513 15 H 2.173066 2.726529 2.654732 3.978899 4.995190 16 Br 2.533044 3.357599 4.062957 5.273219 5.804264 17 C 1.482588 2.532674 3.775338 4.886495 5.093569 18 H 2.157066 3.449159 4.614827 5.823733 6.119392 19 H 2.081578 2.884978 3.946233 4.961287 5.180805 20 H 2.161970 2.763668 4.151645 5.067786 4.978095 6 7 8 9 10 6 C 0.000000 7 C 1.376688 0.000000 8 H 2.132553 1.085361 0.000000 9 H 1.087251 2.139748 2.457563 0.000000 10 H 2.150551 3.380787 4.273372 2.474735 0.000000 11 H 3.407042 3.879769 4.964583 4.300909 2.479698 12 H 3.875490 3.426343 4.331641 4.962052 4.267255 13 C 4.908545 3.753441 4.046901 5.853861 6.219357 14 H 5.824113 4.610421 4.780286 6.742450 7.178764 15 H 5.043986 4.099956 4.622455 6.067537 6.002543 16 Br 5.336562 4.181775 4.185945 6.104934 6.831042 17 C 4.292195 2.950075 2.667237 4.943578 6.145570 18 H 5.330082 3.965523 3.599669 5.965229 7.184744 19 H 4.473141 3.276735 3.122623 5.120210 6.186101 20 H 3.932547 2.631892 1.980208 4.376308 5.971855 11 12 13 14 15 11 H 0.000000 12 H 2.444325 0.000000 13 C 5.024318 2.706865 0.000000 14 H 5.922442 3.539419 1.090307 0.000000 15 H 4.447720 2.049284 1.086475 1.811676 0.000000 16 Br 6.019099 4.034582 1.977534 2.519574 2.504985 17 C 5.831396 4.118157 2.499806 2.671934 3.463752 18 H 6.726482 4.785915 2.605150 2.403446 3.677686 19 H 5.846038 4.257580 3.066600 3.084343 3.899921 20 H 6.098861 4.718367 3.364751 3.680419 4.286700 16 17 18 19 20 16 Br 0.000000 17 C 3.241433 0.000000 18 H 3.103376 1.092316 0.000000 19 H 4.220607 1.107021 1.780204 0.000000 20 H 3.660550 1.093653 1.797076 1.750514 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 -0.310287 -0.656275 0.732278 2 6 0 0.975596 -0.221359 0.284860 3 6 0 1.584005 0.939280 0.821632 4 6 0 2.892056 1.250311 0.504742 5 6 0 3.588801 0.461411 -0.405641 6 6 0 2.989219 -0.657711 -0.985296 7 6 0 1.707611 -1.011459 -0.628063 8 1 0 1.235008 -1.864491 -1.104499 9 1 0 3.532396 -1.246338 -1.720545 10 1 0 4.609459 0.722484 -0.677477 11 1 0 3.371323 2.112847 0.960452 12 1 0 1.060992 1.562735 1.538785 13 6 0 -1.298418 0.276296 1.214163 14 1 0 -2.030067 -0.118941 1.919320 15 1 0 -0.967382 1.278476 1.471996 16 35 0 -2.214053 0.437132 -0.531228 17 6 0 -0.658714 -2.097085 0.759333 18 1 0 -1.727576 -2.273834 0.898786 19 1 0 -0.123382 -2.525813 1.628303 20 1 0 -0.288132 -2.647214 -0.110208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9727414 0.5028594 0.4759530 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 731.0502754788 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= 4.66D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533289/Gau-23136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999228 -0.038566 0.000150 -0.007466 Ang= -4.50 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) = -2920.40985722 A.U. after 13 cycles NFock= 13 Conv=0.77D-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 -0.010891790 0.013237418 0.016337588 2 6 0.002449607 0.001582314 -0.008556984 3 6 0.006295705 -0.004151036 -0.000052315 4 6 0.006584201 -0.004967675 0.001209469 5 6 -0.002126513 0.001510251 0.009232172 6 6 -0.007582138 0.003769054 0.003423444 7 6 -0.007682232 0.004321501 -0.000454170 8 1 0.000794648 0.000490126 0.001881001 9 1 0.001249676 -0.000333820 -0.000659833 10 1 0.000420918 -0.000086572 -0.001133446 11 1 -0.001028541 0.000069045 -0.000853702 12 1 -0.000072726 0.000570183 -0.000541251 13 6 0.017290001 -0.016020444 -0.012803410 14 1 0.000242203 0.000247965 0.001613084 15 1 0.000724571 0.001301296 -0.000343094 16 35 -0.004891875 -0.005288265 -0.003251514 17 6 0.000360412 0.006090321 -0.002325473 18 1 -0.001434378 -0.000104420 0.001085407 19 1 -0.001302052 -0.001784283 -0.001287857 20 1 0.000600303 -0.000452960 -0.002519117 ------------------------------------------------------------------- Cartesian Forces: Max 0.017290001 RMS 0.005596122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024667511 RMS 0.003624228 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= -4.43D-03 DEPred=-3.83D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.61D-01 DXNew= 4.7107D+00 1.3827D+00 Trust test= 1.16D+00 RLast= 4.61D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.00574 0.01984 0.02088 0.02512 Eigenvalues --- 0.02848 0.02852 0.02853 0.02855 0.02857 Eigenvalues --- 0.02862 0.02864 0.02882 0.05068 0.05984 Eigenvalues --- 0.06147 0.06836 0.12732 0.15712 0.15934 Eigenvalues --- 0.15976 0.15992 0.16000 0.16001 0.16002 Eigenvalues --- 0.16036 0.16344 0.17342 0.17955 0.21962 Eigenvalues --- 0.22025 0.23075 0.23470 0.24374 0.27059 Eigenvalues --- 0.30642 0.32188 0.32236 0.32238 0.32304 Eigenvalues --- 0.32743 0.32927 0.33217 0.33245 0.33293 Eigenvalues --- 0.33469 0.35971 0.42825 0.50501 0.50924 Eigenvalues --- 0.56110 0.56546 0.56701 0.71677 RFO step: Lambda=-5.26752671D-03 EMin= 3.52669754D-03 Quartic linear search produced a step of 0.51564. Iteration 1 RMS(Cart)= 0.13936412 RMS(Int)= 0.00861671 Iteration 2 RMS(Cart)= 0.01735909 RMS(Int)= 0.00062084 Iteration 3 RMS(Cart)= 0.00015667 RMS(Int)= 0.00061021 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00061021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70094 0.00347 -0.01290 -0.00112 -0.01402 2.68692 R2 2.72429 0.02467 0.00643 0.06796 0.07480 2.79910 R3 4.78676 0.00472 0.12342 0.07854 0.20229 4.98905 R4 2.80169 0.00620 0.00177 0.01656 0.01833 2.82002 R5 2.67606 0.00755 0.00849 0.01006 0.01861 2.69467 R6 2.66815 0.01243 0.01300 0.01900 0.03208 2.70023 R7 2.61039 0.00442 -0.00301 0.00146 -0.00155 2.60884 R8 2.04976 -0.00010 -0.00470 0.00159 -0.00311 2.04666 R9 2.62979 0.00892 0.00314 0.01141 0.01447 2.64426 R10 2.05393 -0.00126 -0.00327 -0.00274 -0.00601 2.04792 R11 2.63746 0.00700 0.00212 0.00829 0.01034 2.64780 R12 2.05607 -0.00116 -0.00251 -0.00233 -0.00484 2.05123 R13 2.60156 0.00686 -0.00207 0.00665 0.00459 2.60615 R14 2.05461 -0.00142 -0.00308 -0.00336 -0.00644 2.04817 R15 2.05104 -0.00147 -0.00525 -0.00396 -0.00921 2.04183 R16 2.06038 -0.00124 -0.00311 -0.00184 -0.00495 2.05543 R17 2.05314 -0.00052 -0.00567 0.00154 -0.00414 2.04900 R18 3.73700 0.00395 -0.00836 0.03644 0.02733 3.76432 R19 2.06418 -0.00102 -0.00345 -0.00188 -0.00533 2.05885 R20 2.09197 -0.00238 -0.00302 -0.00481 -0.00783 2.08414 R21 2.06670 -0.00148 -0.00385 -0.00368 -0.00753 2.05918 A1 2.12287 -0.00134 0.01311 -0.01734 -0.00598 2.11689 A2 1.96999 -0.00013 0.00216 0.01841 0.02122 1.99121 A3 2.10931 0.00418 0.00936 0.03644 0.04460 2.15391 A4 2.05045 -0.00286 -0.01721 -0.02033 -0.03814 2.01231 A5 1.82551 -0.00234 -0.01977 -0.00529 -0.02700 1.79851 A6 2.11445 -0.00504 0.01398 -0.02504 -0.01136 2.10309 A7 2.09274 0.00692 -0.00196 0.03339 0.03117 2.12390 A8 2.07257 -0.00184 -0.01124 -0.00629 -0.01759 2.05497 A9 2.09951 0.00104 0.00490 0.00431 0.00928 2.10879 A10 2.11126 -0.00116 0.00189 -0.00817 -0.00637 2.10490 A11 2.07013 0.00016 -0.00705 0.00504 -0.00210 2.06803 A12 2.09039 0.00087 0.00075 0.00206 0.00276 2.09316 A13 2.09445 -0.00062 0.00024 -0.00206 -0.00181 2.09264 A14 2.09831 -0.00025 -0.00097 0.00003 -0.00092 2.09739 A15 2.10734 -0.00018 0.00099 -0.00146 -0.00058 2.10676 A16 2.09104 -0.00022 -0.00025 -0.00140 -0.00160 2.08944 A17 2.08477 0.00041 -0.00074 0.00286 0.00217 2.08694 A18 2.09231 -0.00027 -0.00269 0.00036 -0.00238 2.08994 A19 2.09480 0.00019 -0.00080 0.00036 -0.00043 2.09437 A20 2.09607 0.00008 0.00348 -0.00073 0.00277 2.09884 A21 2.10207 0.00042 0.00718 0.00214 0.00938 2.11145 A22 2.09195 0.00117 0.00125 0.00719 0.00835 2.10030 A23 2.08680 -0.00157 -0.00905 -0.00875 -0.01789 2.06891 A24 2.02822 -0.00016 -0.00344 -0.01061 -0.01490 2.01333 A25 2.05689 0.00054 0.01142 -0.00855 0.00167 2.05856 A26 1.96639 -0.00005 -0.01993 -0.00595 -0.02646 1.93992 A27 1.86461 0.00240 -0.01604 0.01206 -0.00537 1.85923 A28 1.84991 0.00370 -0.01949 0.02084 -0.00112 1.84879 A29 1.97094 -0.00051 -0.00335 -0.00940 -0.01270 1.95824 A30 1.85151 0.00086 -0.00257 0.01099 0.00819 1.85970 A31 1.97654 0.00189 0.02204 0.01148 0.03336 2.00990 A32 1.88632 -0.00020 -0.00215 -0.00064 -0.00279 1.88353 A33 1.93017 -0.00173 -0.00751 -0.01720 -0.02463 1.90554 A34 1.83945 -0.00025 -0.00744 0.00692 -0.00097 1.83849 D1 0.51632 -0.00196 -0.02575 -0.17828 -0.20371 0.31262 D2 -2.71526 -0.00141 -0.01709 -0.15163 -0.16794 -2.88320 D3 1.51641 -0.00133 -0.06991 -0.18167 -0.25159 1.26482 D4 -1.71516 -0.00078 -0.06126 -0.15501 -0.21583 -1.93099 D5 -2.58878 -0.00107 -0.08841 -0.13692 -0.22632 -2.81510 D6 0.46283 -0.00051 -0.07975 -0.11026 -0.19056 0.27227 D7 -2.68269 0.00025 -0.01443 0.04663 0.03339 -2.64929 D8 -0.27003 0.00067 -0.03883 0.01059 -0.02833 -0.29836 D9 0.42359 -0.00047 0.04850 0.00774 0.05589 0.47948 D10 2.83625 -0.00006 0.02409 -0.02829 -0.00583 2.83042 D11 -2.91126 -0.00003 0.00901 -0.02293 -0.01389 -2.92515 D12 1.30889 -0.00005 0.01518 -0.02391 -0.00860 1.30028 D13 -0.70035 -0.00125 0.01431 -0.04493 -0.03075 -0.73109 D14 0.26536 0.00081 -0.05376 0.01677 -0.03580 0.22956 D15 -1.79768 0.00079 -0.04759 0.01579 -0.03051 -1.82819 D16 2.47627 -0.00041 -0.04846 -0.00523 -0.05265 2.42362 D17 -0.66738 0.00090 0.00052 0.02753 0.02688 -0.64050 D18 -2.73043 0.00088 0.00669 0.02655 0.03217 -2.69826 D19 1.54353 -0.00032 0.00582 0.00554 0.01003 1.55355 D20 2.99774 0.00157 0.00640 0.03977 0.04571 3.04345 D21 -0.07031 0.00093 0.01109 0.02054 0.03124 -0.03907 D22 -0.05489 0.00058 -0.00272 0.01140 0.00887 -0.04602 D23 -3.12293 -0.00006 0.00198 -0.00783 -0.00560 -3.12854 D24 -3.05197 -0.00050 -0.00814 -0.02118 -0.02948 -3.08146 D25 0.16376 -0.00075 0.00360 -0.02993 -0.02635 0.13740 D26 0.00179 -0.00014 0.00185 0.00380 0.00556 0.00735 D27 -3.06567 -0.00039 0.01359 -0.00494 0.00869 -3.05698 D28 0.06438 -0.00059 0.00101 -0.01788 -0.01700 0.04738 D29 -3.08496 -0.00047 0.00347 -0.01447 -0.01107 -3.09602 D30 3.13414 -0.00002 -0.00325 0.00034 -0.00302 3.13112 D31 -0.01519 0.00010 -0.00080 0.00376 0.00292 -0.01228 D32 -0.02106 0.00024 0.00185 0.00962 0.01146 -0.00960 D33 3.11079 0.00033 0.00095 0.00945 0.01044 3.12124 D34 3.12829 0.00012 -0.00062 0.00621 0.00551 3.13381 D35 -0.02304 0.00021 -0.00152 0.00604 0.00449 -0.01855 D36 -0.03203 0.00021 -0.00252 0.00566 0.00320 -0.02883 D37 3.10529 0.00021 -0.00470 0.00261 -0.00204 3.10325 D38 3.11927 0.00013 -0.00162 0.00585 0.00424 3.12350 D39 -0.02660 0.00012 -0.00380 0.00280 -0.00100 -0.02760 D40 0.04103 -0.00029 0.00059 -0.01232 -0.01174 0.02929 D41 3.10870 0.00008 -0.01081 -0.00292 -0.01373 3.09498 D42 -3.09628 -0.00029 0.00278 -0.00928 -0.00648 -3.10276 D43 -0.02861 0.00008 -0.00862 0.00012 -0.00847 -0.03708 Item Value Threshold Converged? Maximum Force 0.024668 0.000450 NO RMS Force 0.003624 0.000300 NO Maximum Displacement 0.470564 0.001800 NO RMS Displacement 0.153476 0.001200 NO Predicted change in Energy=-3.929566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262937 0.018609 0.041670 2 6 0 0.123920 -0.003922 1.456536 3 6 0 1.056971 -0.718497 2.264102 4 6 0 0.997282 -0.651203 3.641709 5 6 0 -0.022425 0.079620 4.261453 6 6 0 -0.982475 0.757225 3.498304 7 6 0 -0.903892 0.732955 2.121642 8 1 0 -1.678678 1.225096 1.551590 9 1 0 -1.787928 1.290338 3.989988 10 1 0 -0.077197 0.114583 5.344971 11 1 0 1.739539 -1.166067 4.240378 12 1 0 1.861735 -1.282453 1.808807 13 6 0 1.100922 -0.977631 -0.664936 14 1 0 1.533671 -0.640091 -1.604006 15 1 0 1.821444 -1.540493 -0.082090 16 35 0 -0.344696 -2.264163 -1.137239 17 6 0 -0.393622 1.034399 -0.832418 18 1 0 -0.346793 0.762456 -1.886390 19 1 0 0.168358 1.973946 -0.699119 20 1 0 -1.423558 1.274911 -0.570184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421858 0.000000 3 C 2.472452 1.425960 0.000000 4 C 3.734728 2.440638 1.380541 0.000000 5 C 4.229861 2.809975 2.406553 1.399281 0.000000 6 C 3.747655 2.443823 2.803631 2.433859 1.401157 7 C 2.489591 1.428899 2.443765 2.800171 2.404709 8 H 2.739587 2.183777 3.430598 3.879415 3.376189 9 H 4.627371 3.427631 3.886844 3.412957 2.157901 10 H 5.315063 3.895435 3.387051 2.154538 1.085464 11 H 4.605753 3.422073 2.138197 1.083714 2.157938 12 H 2.715086 2.186032 1.083045 2.122566 3.379464 13 C 1.481217 2.530471 2.940806 4.320241 5.162267 14 H 2.181032 3.429144 3.898160 5.273079 6.110895 15 H 2.207954 2.758624 2.600906 3.916217 4.989087 16 Br 2.640093 3.472169 3.990347 5.219280 5.894324 17 C 1.492289 2.566178 3.842564 4.979325 5.195855 18 H 2.154645 3.461801 4.624971 5.862154 6.194147 19 H 2.093097 2.925882 4.101165 5.140166 5.313393 20 H 2.190188 2.852665 4.261441 5.225938 5.170746 6 7 8 9 10 6 C 0.000000 7 C 1.379117 0.000000 8 H 2.119740 1.080489 0.000000 9 H 1.083845 2.140775 2.441716 0.000000 10 H 2.154691 3.384621 4.264706 2.478907 0.000000 11 H 3.414540 3.883691 4.963008 4.305769 2.482080 12 H 3.886414 3.436339 4.346089 4.969593 4.267977 13 C 4.968182 3.835413 4.182244 5.929372 6.220922 14 H 5.858076 4.659122 4.874002 6.786189 7.173055 15 H 5.095163 4.177613 4.750605 6.133758 5.983068 16 Br 5.569902 4.462703 4.602634 6.403582 6.910068 17 C 4.379352 3.012924 2.715001 5.026449 6.253504 18 H 5.422089 4.046671 3.715866 6.073496 7.265329 19 H 4.519202 3.262892 3.006328 5.126607 6.328392 20 H 4.124942 2.794583 2.137637 4.574732 6.176415 11 12 13 14 15 11 H 0.000000 12 H 2.437421 0.000000 13 C 4.950298 2.605984 0.000000 14 H 5.871615 3.488201 1.087685 0.000000 15 H 4.339428 1.908847 1.084286 1.791582 0.000000 16 Br 5.870998 3.809367 1.991995 2.526607 2.515790 17 C 5.926693 4.174986 2.511967 2.667157 3.478445 18 H 6.753464 4.765892 2.572106 2.362842 3.641473 19 H 6.060274 4.445374 3.095585 3.084816 3.932518 20 H 6.253405 4.795087 3.384660 3.671679 4.323745 16 17 18 19 20 16 Br 0.000000 17 C 3.312978 0.000000 18 H 3.117956 1.089497 0.000000 19 H 4.291473 1.102877 1.772767 0.000000 20 H 3.743065 1.089670 1.776072 1.743408 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 -0.255353 -0.787564 0.644210 2 6 0 1.024452 -0.299682 0.262439 3 6 0 1.492497 0.958322 0.743817 4 6 0 2.776615 1.386324 0.472252 5 6 0 3.616703 0.607737 -0.331515 6 6 0 3.173570 -0.612759 -0.858073 7 6 0 1.908244 -1.069762 -0.554652 8 1 0 1.570227 -1.991415 -1.006044 9 1 0 3.821153 -1.189486 -1.508257 10 1 0 4.619204 0.956649 -0.558417 11 1 0 3.130786 2.325473 0.880906 12 1 0 0.865585 1.574376 1.376623 13 6 0 -1.286858 0.115343 1.205247 14 1 0 -1.997335 -0.353112 1.882617 15 1 0 -0.967155 1.081152 1.580318 16 35 0 -2.274345 0.484842 -0.484837 17 6 0 -0.655345 -2.220858 0.531946 18 1 0 -1.727439 -2.360768 0.666271 19 1 0 -0.138670 -2.755970 1.346219 20 1 0 -0.341427 -2.718967 -0.384964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9375213 0.4937696 0.4510778 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 722.0717631074 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-13362/533289/Gau-23136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999572 -0.026725 0.004532 -0.011027 Ang= -3.35 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) = -2920.41319647 A.U. after 15 cycles NFock= 15 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 -0.003850631 -0.000657810 0.001806455 2 6 0.000237589 0.001467185 -0.001444697 3 6 0.003048153 -0.000583938 0.000470309 4 6 0.001294861 -0.001627228 0.000616685 5 6 -0.000428297 0.000163580 0.002230509 6 6 -0.000275410 0.000364296 0.000798297 7 6 -0.001819522 -0.001065986 -0.002815731 8 1 -0.000229242 0.002531123 -0.002664041 9 1 -0.000425655 0.000859141 -0.000014023 10 1 0.000146461 -0.000062534 0.000615645 11 1 0.000255663 -0.000753410 0.000622537 12 1 -0.000021634 0.000245006 0.000865881 13 6 0.002281935 -0.004713997 -0.002671166 14 1 -0.000801561 0.002084715 -0.000130410 15 1 -0.000005294 0.001064722 0.000244159 16 35 -0.000016343 0.000057362 -0.000575369 17 6 0.002856327 0.003582827 0.001471898 18 1 -0.000533418 -0.000936342 -0.000527706 19 1 0.000637870 -0.000055697 -0.000988988 20 1 -0.002351852 -0.001963013 0.002089758 ------------------------------------------------------------------- Cartesian Forces: Max 0.004713997 RMS 0.001598615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008454674 RMS 0.001891654 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= -3.34D-03 DEPred=-3.93D-03 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 5.88D-01 DXNew= 4.7107D+00 1.7641D+00 Trust test= 8.50D-01 RLast= 5.88D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00399 0.00561 0.01930 0.02071 0.02385 Eigenvalues --- 0.02752 0.02849 0.02852 0.02853 0.02856 Eigenvalues --- 0.02857 0.02866 0.02885 0.04983 0.05806 Eigenvalues --- 0.06070 0.07121 0.12638 0.15553 0.15971 Eigenvalues --- 0.15981 0.15995 0.15999 0.16002 0.16029 Eigenvalues --- 0.16215 0.16368 0.17564 0.17792 0.21966 Eigenvalues --- 0.22070 0.22829 0.23544 0.24628 0.30607 Eigenvalues --- 0.31954 0.32187 0.32227 0.32299 0.32679 Eigenvalues --- 0.32925 0.33046 0.33217 0.33245 0.33472 Eigenvalues --- 0.34513 0.37958 0.39803 0.50737 0.51051 Eigenvalues --- 0.56125 0.56678 0.57062 0.66640 RFO step: Lambda=-2.13532149D-03 EMin= 3.99349208D-03 Quartic linear search produced a step of 0.07162. Iteration 1 RMS(Cart)= 0.10964542 RMS(Int)= 0.00335734 Iteration 2 RMS(Cart)= 0.00525117 RMS(Int)= 0.00019114 Iteration 3 RMS(Cart)= 0.00000959 RMS(Int)= 0.00019103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68692 -0.00091 -0.00100 -0.01131 -0.01231 2.67461 R2 2.79910 0.00279 0.00536 0.01810 0.02344 2.82253 R3 4.98905 0.00067 0.01449 0.08512 0.09972 5.08877 R4 2.82002 -0.00104 0.00131 -0.00211 -0.00080 2.81922 R5 2.69467 0.00424 0.00133 0.01040 0.01174 2.70642 R6 2.70023 -0.00011 0.00230 0.00552 0.00785 2.70807 R7 2.60884 0.00231 -0.00011 0.00042 0.00029 2.60913 R8 2.04666 -0.00051 -0.00022 -0.00158 -0.00181 2.04485 R9 2.64426 0.00288 0.00104 0.00578 0.00679 2.65105 R10 2.04792 0.00088 -0.00043 0.00243 0.00200 2.04992 R11 2.64780 0.00295 0.00074 0.00486 0.00559 2.65340 R12 2.05123 0.00061 -0.00035 0.00197 0.00162 2.05285 R13 2.60615 0.00246 0.00033 0.00148 0.00183 2.60799 R14 2.04817 0.00073 -0.00046 0.00193 0.00147 2.04964 R15 2.04183 0.00272 -0.00066 0.00659 0.00593 2.04776 R16 2.05543 0.00044 -0.00035 0.00180 0.00145 2.05687 R17 2.04900 -0.00042 -0.00030 -0.00108 -0.00138 2.04762 R18 3.76432 -0.00038 0.00196 0.00092 0.00274 3.76707 R19 2.05885 0.00072 -0.00038 0.00191 0.00153 2.06038 R20 2.08414 0.00016 -0.00056 0.00078 0.00022 2.08436 R21 2.05918 0.00229 -0.00054 0.00598 0.00544 2.06462 A1 2.11689 0.00606 -0.00043 0.02718 0.02632 2.14321 A2 1.99121 0.00330 0.00152 0.01444 0.01638 2.00759 A3 2.15391 -0.00640 0.00319 -0.01067 -0.00758 2.14633 A4 2.01231 0.00034 -0.00273 -0.01621 -0.01875 1.99355 A5 1.79851 0.00049 -0.00193 -0.00824 -0.01065 1.78786 A6 2.10309 0.00728 -0.00081 0.02982 0.02898 2.13208 A7 2.12390 -0.00845 0.00223 -0.02796 -0.02577 2.09813 A8 2.05497 0.00118 -0.00126 -0.00145 -0.00274 2.05224 A9 2.10879 -0.00066 0.00066 0.00121 0.00176 2.11054 A10 2.10490 0.00108 -0.00046 0.00432 0.00381 2.10870 A11 2.06803 -0.00039 -0.00015 -0.00442 -0.00463 2.06341 A12 2.09316 -0.00034 0.00020 -0.00027 -0.00016 2.09300 A13 2.09264 0.00033 -0.00013 0.00150 0.00141 2.09404 A14 2.09739 0.00001 -0.00007 -0.00122 -0.00125 2.09613 A15 2.10676 -0.00002 -0.00004 0.00048 0.00037 2.10713 A16 2.08944 -0.00018 -0.00011 -0.00154 -0.00163 2.08781 A17 2.08694 0.00020 0.00016 0.00112 0.00130 2.08824 A18 2.08994 0.00042 -0.00017 0.00104 0.00086 2.09079 A19 2.09437 0.00020 -0.00003 0.00134 0.00131 2.09569 A20 2.09884 -0.00062 0.00020 -0.00238 -0.00217 2.09666 A21 2.11145 -0.00054 0.00067 0.00042 0.00096 2.11242 A22 2.10030 -0.00110 0.00060 -0.00456 -0.00412 2.09618 A23 2.06891 0.00170 -0.00128 0.00623 0.00480 2.07372 A24 2.01333 -0.00288 -0.00107 -0.03324 -0.03476 1.97856 A25 2.05856 -0.00005 0.00012 -0.00484 -0.00541 2.05315 A26 1.93992 0.00168 -0.00190 -0.00294 -0.00566 1.93427 A27 1.85923 0.00130 -0.00038 0.00479 0.00477 1.86401 A28 1.84879 0.00067 -0.00008 0.01438 0.01395 1.86274 A29 1.95824 0.00002 -0.00091 -0.00782 -0.00891 1.94933 A30 1.85970 0.00133 0.00059 0.01866 0.01930 1.87900 A31 2.00990 -0.00404 0.00239 -0.01956 -0.01733 1.99257 A32 1.88353 -0.00014 -0.00020 0.00279 0.00262 1.88615 A33 1.90554 0.00143 -0.00176 -0.00523 -0.00732 1.89822 A34 1.83849 0.00171 -0.00007 0.01482 0.01482 1.85331 D1 0.31262 -0.00122 -0.01459 -0.10920 -0.12370 0.18892 D2 -2.88320 -0.00122 -0.01203 -0.10005 -0.11195 -2.99515 D3 1.26482 0.00066 -0.01802 -0.12843 -0.14638 1.11845 D4 -1.93099 0.00065 -0.01546 -0.11929 -0.13463 -2.06562 D5 -2.81510 -0.00142 -0.01621 -0.13601 -0.15245 -2.96755 D6 0.27227 -0.00142 -0.01365 -0.12687 -0.14070 0.13157 D7 -2.64929 -0.00013 0.00239 -0.00083 0.00108 -2.64822 D8 -0.29836 -0.00093 -0.00203 -0.05182 -0.05379 -0.35215 D9 0.47948 -0.00001 0.00400 0.02394 0.02757 0.50706 D10 2.83042 -0.00080 -0.00042 -0.02705 -0.02729 2.80312 D11 -2.92515 0.00107 -0.00099 0.04508 0.04382 -2.88133 D12 1.30028 0.00040 -0.00062 0.03446 0.03366 1.33394 D13 -0.73109 -0.00032 -0.00220 0.01457 0.01230 -0.71880 D14 0.22956 0.00084 -0.00256 0.01942 0.01700 0.24656 D15 -1.82819 0.00017 -0.00219 0.00879 0.00683 -1.82136 D16 2.42362 -0.00055 -0.00377 -0.01109 -0.01453 2.40909 D17 -0.64050 0.00089 0.00193 0.04832 0.05010 -0.59040 D18 -2.69826 0.00022 0.00230 0.03770 0.03993 -2.65832 D19 1.55355 -0.00051 0.00072 0.01782 0.01858 1.57213 D20 3.04345 0.00046 0.00327 0.03106 0.03451 3.07796 D21 -0.03907 -0.00010 0.00224 0.00873 0.01104 -0.02803 D22 -0.04602 0.00077 0.00064 0.02313 0.02379 -0.02223 D23 -3.12854 0.00021 -0.00040 0.00080 0.00032 -3.12822 D24 -3.08146 -0.00032 -0.00211 -0.01018 -0.01215 -3.09361 D25 0.13740 -0.00142 -0.00189 -0.04239 -0.04408 0.09332 D26 0.00735 -0.00013 0.00040 -0.00031 0.00007 0.00741 D27 -3.05698 -0.00123 0.00062 -0.03252 -0.03186 -3.08884 D28 0.04738 -0.00080 -0.00122 -0.02684 -0.02805 0.01933 D29 -3.09602 -0.00064 -0.00079 -0.02093 -0.02172 -3.11774 D30 3.13112 -0.00021 -0.00022 -0.00469 -0.00490 3.12622 D31 -0.01228 -0.00005 0.00021 0.00122 0.00142 -0.01085 D32 -0.00960 0.00012 0.00082 0.00756 0.00835 -0.00124 D33 3.12124 0.00037 0.00075 0.01392 0.01466 3.13590 D34 3.13381 -0.00004 0.00039 0.00164 0.00202 3.13582 D35 -0.01855 0.00020 0.00032 0.00799 0.00832 -0.01022 D36 -0.02883 0.00049 0.00023 0.01511 0.01536 -0.01347 D37 3.10325 0.00051 -0.00015 0.01484 0.01476 3.11801 D38 3.12350 0.00024 0.00030 0.00878 0.00907 3.13257 D39 -0.02760 0.00027 -0.00007 0.00852 0.00847 -0.01913 D40 0.02929 -0.00048 -0.00084 -0.01848 -0.01928 0.01001 D41 3.09498 0.00049 -0.00098 0.01270 0.01186 3.10684 D42 -3.10276 -0.00051 -0.00046 -0.01824 -0.01870 -3.12147 D43 -0.03708 0.00046 -0.00061 0.01295 0.01244 -0.02464 Item Value Threshold Converged? Maximum Force 0.008455 0.000450 NO RMS Force 0.001892 0.000300 NO Maximum Displacement 0.319773 0.001800 NO RMS Displacement 0.111407 0.001200 NO Predicted change in Energy=-1.204272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277249 0.021891 0.051667 2 6 0 0.155296 -0.002862 1.461530 3 6 0 1.028146 -0.780772 2.288639 4 6 0 0.934598 -0.728495 3.665166 5 6 0 -0.041277 0.077600 4.270089 6 6 0 -0.928240 0.837410 3.490647 7 6 0 -0.831607 0.805548 2.114316 8 1 0 -1.544767 1.372280 1.527406 9 1 0 -1.692800 1.439979 3.968943 10 1 0 -0.114036 0.111000 5.353458 11 1 0 1.618094 -1.307173 4.277289 12 1 0 1.800186 -1.400152 1.851329 13 6 0 1.153677 -0.924565 -0.701324 14 1 0 1.524724 -0.515824 -1.639397 15 1 0 1.949029 -1.416599 -0.154140 16 35 0 -0.175479 -2.333538 -1.172462 17 6 0 -0.471009 0.981550 -0.811367 18 1 0 -0.449958 0.681794 -1.859446 19 1 0 0.023645 1.963743 -0.726460 20 1 0 -1.509957 1.136806 -0.511116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415344 0.000000 3 C 2.492420 1.432173 0.000000 4 C 3.748674 2.447421 1.380692 0.000000 5 C 4.230797 2.816580 2.409691 1.402874 0.000000 6 C 3.734281 2.448964 2.809054 2.439812 1.404118 7 C 2.469454 1.433051 2.450609 2.806761 2.408711 8 H 2.705753 2.187595 3.440202 3.889798 3.385113 9 H 4.608374 3.432837 3.893418 3.420202 2.162012 10 H 5.316957 3.902898 3.390126 2.157479 1.086323 11 H 4.628191 3.430671 2.140062 1.084771 2.161287 12 H 2.753239 2.193177 1.082089 2.119049 3.380109 13 C 1.493619 2.554258 2.996049 4.376377 5.210297 14 H 2.169108 3.428441 3.968155 5.341522 6.142193 15 H 2.215052 2.797591 2.686907 4.011191 5.076194 16 Br 2.692861 3.532616 3.979826 5.216424 5.954239 17 C 1.491866 2.554875 3.868240 4.993929 5.179092 18 H 2.148640 3.444410 4.640097 5.867473 6.172784 19 H 2.107270 2.944854 4.199072 5.231095 5.341091 20 H 2.180336 2.821921 4.237652 5.186186 5.112617 6 7 8 9 10 6 C 0.000000 7 C 1.380087 0.000000 8 H 2.126148 1.083626 0.000000 9 H 1.084623 2.140980 2.446957 0.000000 10 H 2.158858 3.389594 4.275102 2.485069 0.000000 11 H 3.420798 3.891411 4.974436 4.313229 2.483874 12 H 3.890804 3.443924 4.356606 4.975096 4.267638 13 C 5.001155 3.855188 4.186207 5.958598 6.272151 14 H 5.845136 4.624790 4.797432 6.755079 7.209609 15 H 5.161754 4.220873 4.776197 6.198610 6.076465 16 Br 5.689125 4.592089 4.785115 6.555588 6.969015 17 C 4.328644 2.953071 2.602976 4.955229 6.236213 18 H 5.373682 3.993964 3.625761 6.007463 7.243247 19 H 4.467516 3.184789 2.808853 5.026661 6.357438 20 H 4.054890 2.731809 2.052372 4.494026 6.115072 11 12 13 14 15 11 H 0.000000 12 H 2.434561 0.000000 13 C 5.014844 2.675854 0.000000 14 H 5.970102 3.611520 1.088451 0.000000 15 H 4.445116 2.011052 1.083556 1.788133 0.000000 16 Br 5.828389 3.730653 1.993447 2.532352 2.528100 17 C 5.957938 4.233294 2.506987 2.628823 3.469820 18 H 6.774389 4.813262 2.548191 2.319931 3.614756 19 H 6.186975 4.595310 3.101600 3.038905 3.932094 20 H 6.219852 4.793156 3.373481 3.635037 4.314150 16 17 18 19 20 16 Br 0.000000 17 C 3.347766 0.000000 18 H 3.104757 1.090305 0.000000 19 H 4.324950 1.102994 1.775204 0.000000 20 H 3.776440 1.092551 1.774437 1.755600 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 -0.219348 -0.823693 0.605135 2 6 0 1.049765 -0.296080 0.267241 3 6 0 1.463719 1.013357 0.673614 4 6 0 2.734811 1.474342 0.394103 5 6 0 3.632214 0.664203 -0.317513 6 6 0 3.253984 -0.616784 -0.750595 7 6 0 1.991647 -1.093583 -0.461102 8 1 0 1.704992 -2.070976 -0.830935 9 1 0 3.948805 -1.225554 -1.318953 10 1 0 4.629330 1.033820 -0.539414 11 1 0 3.039569 2.460269 0.728470 12 1 0 0.798906 1.655141 1.236689 13 6 0 -1.309255 0.007603 1.198389 14 1 0 -1.991020 -0.560486 1.828626 15 1 0 -1.027900 0.938401 1.676455 16 35 0 -2.318028 0.491942 -0.451346 17 6 0 -0.590423 -2.251517 0.383132 18 1 0 -1.667337 -2.404343 0.458407 19 1 0 -0.104007 -2.850121 1.171591 20 1 0 -0.243051 -2.661200 -0.568267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9495622 0.4879577 0.4376531 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 718.2986586078 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= 4.76D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533289/Gau-23136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999943 -0.007512 0.000990 -0.007533 Ang= -1.22 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) = -2920.41442065 A.U. after 13 cycles NFock= 13 Conv=0.61D-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 -0.000860458 -0.005823151 -0.003246292 2 6 0.000006528 0.001931297 0.002672823 3 6 0.001129050 0.000456623 -0.001577587 4 6 0.000011528 -0.000152352 0.000440615 5 6 -0.000381999 0.000349406 0.000076366 6 6 0.000254370 -0.000186337 0.000875754 7 6 -0.001247477 -0.001239610 -0.001535281 8 1 0.001174123 0.000816812 0.000090323 9 1 0.000052114 0.000355355 0.000059477 10 1 -0.000091224 -0.000074094 -0.000004892 11 1 -0.000174174 -0.000256068 0.000062216 12 1 0.000075974 -0.000738630 -0.001273832 13 6 -0.000625101 0.000160238 0.001764287 14 1 -0.000766819 0.000284628 -0.000252043 15 1 0.000410300 -0.000001664 0.001685564 16 35 0.001481181 0.002199503 0.000520963 17 6 -0.000527575 0.003666520 0.000412481 18 1 -0.000166612 -0.000105573 -0.000203016 19 1 0.000179810 -0.000542586 -0.000868977 20 1 0.000066461 -0.001100315 0.000301052 ------------------------------------------------------------------- Cartesian Forces: Max 0.005823151 RMS 0.001305433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003640197 RMS 0.000906871 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.22D-03 DEPred=-1.20D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 4.7107D+00 1.1537D+00 Trust test= 1.02D+00 RLast= 3.85D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00549 0.01975 0.02080 0.02380 Eigenvalues --- 0.02472 0.02849 0.02852 0.02853 0.02856 Eigenvalues --- 0.02858 0.02869 0.02872 0.05009 0.05877 Eigenvalues --- 0.06096 0.07246 0.12900 0.15737 0.15920 Eigenvalues --- 0.15995 0.15999 0.16000 0.16004 0.16031 Eigenvalues --- 0.16219 0.16392 0.16967 0.17585 0.21957 Eigenvalues --- 0.22039 0.23278 0.23791 0.24514 0.30511 Eigenvalues --- 0.32005 0.32180 0.32222 0.32298 0.32724 Eigenvalues --- 0.32872 0.33075 0.33217 0.33245 0.33431 Eigenvalues --- 0.34987 0.39521 0.46714 0.50720 0.51732 Eigenvalues --- 0.56147 0.56616 0.57971 0.66935 RFO step: Lambda=-8.57736006D-04 EMin= 3.32617859D-03 Quartic linear search produced a step of 0.14581. Iteration 1 RMS(Cart)= 0.09405576 RMS(Int)= 0.00254393 Iteration 2 RMS(Cart)= 0.00355512 RMS(Int)= 0.00008330 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.00008327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67461 -0.00021 -0.00179 0.00014 -0.00166 2.67296 R2 2.82253 -0.00269 0.00342 -0.00178 0.00164 2.82417 R3 5.08877 -0.00156 0.01454 0.01107 0.02558 5.11435 R4 2.81922 0.00167 -0.00012 0.00631 0.00620 2.82541 R5 2.70642 -0.00094 0.00171 0.00027 0.00200 2.70842 R6 2.70807 -0.00082 0.00114 -0.00067 0.00050 2.70858 R7 2.60913 0.00069 0.00004 0.00039 0.00041 2.60954 R8 2.04485 0.00099 -0.00026 0.00177 0.00151 2.04636 R9 2.65105 0.00080 0.00099 0.00168 0.00263 2.65368 R10 2.04992 0.00006 0.00029 0.00086 0.00115 2.05107 R11 2.65340 0.00020 0.00082 0.00002 0.00082 2.65422 R12 2.05285 -0.00000 0.00024 0.00060 0.00084 2.05369 R13 2.60799 0.00084 0.00027 0.00085 0.00114 2.60912 R14 2.04964 0.00019 0.00021 0.00125 0.00146 2.05111 R15 2.04776 -0.00039 0.00086 -0.00039 0.00048 2.04823 R16 2.05687 0.00006 0.00021 0.00101 0.00122 2.05810 R17 2.04762 0.00115 -0.00020 0.00253 0.00233 2.04995 R18 3.76707 -0.00098 0.00040 -0.01327 -0.01283 3.75424 R19 2.06038 0.00022 0.00022 0.00114 0.00137 2.06175 R20 2.08436 -0.00047 0.00003 -0.00127 -0.00124 2.08311 R21 2.06462 -0.00014 0.00079 0.00033 0.00113 2.06575 A1 2.14321 -0.00307 0.00384 -0.00587 -0.00206 2.14115 A2 2.00759 -0.00039 0.00239 0.01227 0.01468 2.02227 A3 2.14633 0.00044 -0.00110 0.00101 -0.00019 2.14615 A4 1.99355 0.00263 -0.00273 0.00507 0.00234 1.99589 A5 1.78786 0.00064 -0.00155 0.00506 0.00339 1.79125 A6 2.13208 -0.00364 0.00423 -0.00340 0.00078 2.13285 A7 2.09813 0.00200 -0.00376 0.00015 -0.00366 2.09447 A8 2.05224 0.00165 -0.00040 0.00362 0.00325 2.05549 A9 2.11054 -0.00071 0.00026 -0.00200 -0.00188 2.10867 A10 2.10870 -0.00059 0.00055 -0.00168 -0.00126 2.10744 A11 2.06341 0.00132 -0.00067 0.00447 0.00366 2.06706 A12 2.09300 -0.00024 -0.00002 -0.00052 -0.00059 2.09240 A13 2.09404 0.00016 0.00020 0.00111 0.00133 2.09538 A14 2.09613 0.00008 -0.00018 -0.00058 -0.00074 2.09539 A15 2.10713 0.00022 0.00005 0.00155 0.00155 2.10868 A16 2.08781 -0.00009 -0.00024 -0.00064 -0.00086 2.08695 A17 2.08824 -0.00013 0.00019 -0.00090 -0.00069 2.08755 A18 2.09079 -0.00011 0.00012 -0.00038 -0.00025 2.09054 A19 2.09569 0.00009 0.00019 0.00042 0.00061 2.09629 A20 2.09666 0.00002 -0.00032 -0.00003 -0.00035 2.09632 A21 2.11242 -0.00080 0.00014 -0.00186 -0.00189 2.11053 A22 2.09618 0.00027 -0.00060 0.00031 -0.00054 2.09564 A23 2.07372 0.00057 0.00070 0.00281 0.00327 2.07698 A24 1.97856 -0.00072 -0.00507 -0.01256 -0.01781 1.96076 A25 2.05315 -0.00123 -0.00079 -0.00825 -0.00923 2.04392 A26 1.93427 0.00128 -0.00082 0.00678 0.00564 1.93991 A27 1.86401 -0.00133 0.00070 -0.00150 -0.00071 1.86330 A28 1.86274 0.00148 0.00203 0.00675 0.00881 1.87155 A29 1.94933 0.00012 -0.00130 -0.00425 -0.00567 1.94365 A30 1.87900 0.00066 0.00281 0.01204 0.01490 1.89390 A31 1.99257 -0.00140 -0.00253 -0.01190 -0.01453 1.97805 A32 1.88615 -0.00039 0.00038 -0.00264 -0.00223 1.88392 A33 1.89822 0.00032 -0.00107 -0.00372 -0.00502 1.89320 A34 1.85331 0.00076 0.00216 0.01191 0.01414 1.86744 D1 0.18892 -0.00080 -0.01804 -0.11800 -0.13594 0.05298 D2 -2.99515 -0.00062 -0.01632 -0.10727 -0.12352 -3.11867 D3 1.11845 -0.00136 -0.02134 -0.12282 -0.14424 0.97420 D4 -2.06562 -0.00117 -0.01963 -0.11210 -0.13182 -2.19744 D5 -2.96755 -0.00033 -0.02223 -0.09977 -0.12198 -3.08953 D6 0.13157 -0.00014 -0.02051 -0.08904 -0.10956 0.02201 D7 -2.64822 0.00061 0.00016 0.01849 0.01848 -2.62974 D8 -0.35215 0.00052 -0.00784 0.00671 -0.00104 -0.35319 D9 0.50706 0.00018 0.00402 0.00174 0.00564 0.51269 D10 2.80312 0.00009 -0.00398 -0.01004 -0.01388 2.78925 D11 -2.88133 0.00000 0.00639 0.00861 0.01490 -2.86642 D12 1.33394 -0.00000 0.00491 0.00676 0.01162 1.34556 D13 -0.71880 -0.00057 0.00179 -0.00911 -0.00728 -0.72607 D14 0.24656 0.00040 0.00248 0.02533 0.02776 0.27433 D15 -1.82136 0.00039 0.00100 0.02348 0.02449 -1.79688 D16 2.40909 -0.00017 -0.00212 0.00761 0.00559 2.41468 D17 -0.59040 0.00048 0.00730 0.03289 0.04015 -0.55025 D18 -2.65832 0.00048 0.00582 0.03104 0.03687 -2.62145 D19 1.57213 -0.00008 0.00271 0.01516 0.01797 1.59010 D20 3.07796 0.00049 0.00503 0.02399 0.02908 3.10703 D21 -0.02803 -0.00017 0.00161 -0.00241 -0.00073 -0.02876 D22 -0.02223 0.00030 0.00347 0.01361 0.01708 -0.00515 D23 -3.12822 -0.00037 0.00005 -0.01279 -0.01272 -3.14094 D24 -3.09361 -0.00002 -0.00177 -0.00652 -0.00826 -3.10187 D25 0.09332 -0.00080 -0.00643 -0.03938 -0.04574 0.04758 D26 0.00741 0.00003 0.00001 0.00356 0.00357 0.01099 D27 -3.08884 -0.00075 -0.00465 -0.02931 -0.03391 -3.12275 D28 0.01933 -0.00035 -0.00409 -0.01795 -0.02203 -0.00270 D29 -3.11774 -0.00042 -0.00317 -0.01825 -0.02141 -3.13915 D30 3.12622 0.00026 -0.00072 0.00766 0.00701 3.13322 D31 -0.01085 0.00019 0.00021 0.00737 0.00762 -0.00323 D32 -0.00124 0.00006 0.00122 0.00513 0.00636 0.00512 D33 3.13590 0.00011 0.00214 0.00723 0.00938 -3.13791 D34 3.13582 0.00013 0.00029 0.00543 0.00575 3.14158 D35 -0.01022 0.00018 0.00121 0.00753 0.00877 -0.00146 D36 -0.01347 0.00026 0.00224 0.01190 0.01415 0.00068 D37 3.11801 0.00032 0.00215 0.01314 0.01531 3.13333 D38 3.13257 0.00021 0.00132 0.00980 0.01114 -3.13947 D39 -0.01913 0.00028 0.00124 0.01104 0.01230 -0.00683 D40 0.01001 -0.00029 -0.00281 -0.01605 -0.01886 -0.00884 D41 3.10684 0.00047 0.00173 0.01634 0.01813 3.12497 D42 -3.12147 -0.00036 -0.00273 -0.01729 -0.02002 -3.14149 D43 -0.02464 0.00040 0.00181 0.01510 0.01697 -0.00767 Item Value Threshold Converged? Maximum Force 0.003640 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.324729 0.001800 NO RMS Displacement 0.094567 0.001200 NO Predicted change in Energy=-4.976182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267928 0.022497 0.053026 2 6 0 0.157250 0.005397 1.463053 3 6 0 0.984520 -0.828677 2.284089 4 6 0 0.880152 -0.792866 3.660582 5 6 0 -0.043653 0.071516 4.270005 6 6 0 -0.872206 0.900625 3.496155 7 6 0 -0.781036 0.867908 2.118869 8 1 0 -1.437272 1.501600 1.533563 9 1 0 -1.587592 1.558773 3.979014 10 1 0 -0.119135 0.098082 5.353822 11 1 0 1.514405 -1.428242 4.270561 12 1 0 1.710168 -1.498160 1.839257 13 6 0 1.204737 -0.870940 -0.693730 14 1 0 1.545638 -0.425688 -1.627365 15 1 0 2.033546 -1.294457 -0.136528 16 35 0 -0.003640 -2.370411 -1.181815 17 6 0 -0.540474 0.932217 -0.815510 18 1 0 -0.518550 0.609952 -1.857628 19 1 0 -0.105291 1.943686 -0.763647 20 1 0 -1.583980 1.016809 -0.501006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414467 0.000000 3 C 2.493119 1.433233 0.000000 4 C 3.748880 2.447233 1.380909 0.000000 5 C 4.228759 2.814909 2.410674 1.404267 0.000000 6 C 3.731776 2.448411 2.811943 2.442480 1.404552 7 C 2.466324 1.433318 2.454157 2.809732 2.409431 8 H 2.699526 2.187714 3.443625 3.893487 3.387540 9 H 4.606135 3.433294 3.897236 3.423648 2.163414 10 H 5.315447 3.901675 3.391195 2.158570 1.086767 11 H 4.630978 3.432098 2.141572 1.085382 2.162595 12 H 2.753739 2.194030 1.082888 2.122167 3.383534 13 C 1.494485 2.552823 2.986250 4.367092 5.204360 14 H 2.158038 3.415280 3.971992 5.342291 6.127971 15 H 2.210816 2.787250 2.678953 3.999995 5.059463 16 Br 2.706398 3.558887 3.919936 5.168999 5.973855 17 C 1.495145 2.556885 3.877353 5.002948 5.181708 18 H 2.148080 3.442253 4.634942 5.863012 6.169548 19 H 2.120663 2.963795 4.261734 5.294679 5.370891 20 H 2.173746 2.812892 4.214233 5.163883 5.101836 6 7 8 9 10 6 C 0.000000 7 C 1.380687 0.000000 8 H 2.128905 1.083879 0.000000 9 H 1.085398 2.141953 2.450733 0.000000 10 H 2.159194 3.390526 4.278052 2.485977 0.000000 11 H 3.423337 3.895014 4.978708 4.316207 2.484265 12 H 3.894629 3.447109 4.358714 4.979821 4.271593 13 C 5.000727 3.857149 4.191657 5.961136 6.266142 14 H 5.818550 4.595767 4.754330 6.722105 7.196025 15 H 5.143750 4.205295 4.759592 6.179906 6.059467 16 Br 5.773862 4.688878 4.941766 6.676941 6.987228 17 C 4.324523 2.944926 2.578097 4.947372 6.239709 18 H 5.373318 3.993491 3.624811 6.009118 7.240618 19 H 4.452196 3.150052 2.691986 4.983794 6.389826 20 H 4.061701 2.744201 2.096668 4.512684 6.104821 11 12 13 14 15 11 H 0.000000 12 H 2.440174 0.000000 13 C 5.005065 2.657987 0.000000 14 H 5.982610 3.632456 1.089099 0.000000 15 H 4.439576 2.012410 1.084789 1.793156 0.000000 16 Br 5.737644 3.581179 1.986660 2.526010 2.529907 17 C 5.971802 4.244987 2.512362 2.618183 3.470544 18 H 6.770660 4.803986 2.552923 2.320872 3.619690 19 H 6.271887 4.681592 3.105347 3.014218 3.931091 20 H 6.192424 4.759550 3.373081 3.625465 4.308281 16 17 18 19 20 16 Br 0.000000 17 C 3.365965 0.000000 18 H 3.099100 1.091029 0.000000 19 H 4.335509 1.102336 1.773816 0.000000 20 H 3.799241 1.093148 1.772314 1.764824 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 -0.203420 -0.859306 0.547003 2 6 0 1.064193 -0.306457 0.249966 3 6 0 1.409977 1.040748 0.595839 4 6 0 2.669967 1.538610 0.328501 5 6 0 3.630101 0.719106 -0.286742 6 6 0 3.324741 -0.605039 -0.641936 7 6 0 2.065913 -1.110900 -0.385509 8 1 0 1.839006 -2.129328 -0.678957 9 1 0 4.073260 -1.225900 -1.123953 10 1 0 4.621208 1.115052 -0.491671 11 1 0 2.919277 2.560071 0.597788 12 1 0 0.690408 1.690622 1.078054 13 6 0 -1.300373 -0.067469 1.181962 14 1 0 -1.963266 -0.687237 1.784122 15 1 0 -1.015083 0.833156 1.715113 16 35 0 -2.338277 0.497771 -0.414935 17 6 0 -0.560108 -2.281121 0.252598 18 1 0 -1.639145 -2.436976 0.294220 19 1 0 -0.094383 -2.924321 1.017150 20 1 0 -0.197549 -2.626156 -0.719242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9677587 0.4883174 0.4307328 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 717.6516330577 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= 4.80D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533289/Gau-23136.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999955 -0.007165 0.001342 -0.006092 Ang= -1.09 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) = -2920.41510822 A.U. after 12 cycles NFock= 12 Conv=0.99D-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 0.000938356 -0.003690961 -0.002935752 2 6 -0.000250377 0.001349008 0.001882297 3 6 0.000627227 0.000404890 -0.001218452 4 6 0.000025762 0.000138444 0.000346010 5 6 -0.000123444 0.000151509 -0.000139251 6 6 -0.000123166 0.000014005 0.000594486 7 6 -0.000392293 -0.000776252 -0.000720852 8 1 0.000719363 0.000106967 0.000272766 9 1 0.000354724 -0.000144615 -0.000086481 10 1 -0.000068920 -0.000075679 -0.000302118 11 1 -0.000284702 0.000153562 -0.000222667 12 1 -0.000596526 -0.000626920 -0.000824678 13 6 -0.001053013 0.001734780 0.002028695 14 1 0.000111170 -0.000600417 -0.000044823 15 1 0.000189260 0.000409092 0.000485429 16 35 0.000434592 0.001074062 0.000492861 17 6 -0.001351911 0.001075586 0.000619305 18 1 0.000170480 0.000064863 0.000004079 19 1 0.000162090 -0.000627085 -0.000278693 20 1 0.000511327 -0.000134839 0.000047838 ------------------------------------------------------------------- Cartesian Forces: Max 0.003690961 RMS 0.000910017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003178930 RMS 0.000690251 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 Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -6.88D-04 DEPred=-4.98D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 4.7107D+00 1.0168D+00 Trust test= 1.38D+00 RLast= 3.39D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00225 0.00539 0.01866 0.01989 0.02337 Eigenvalues --- 0.02439 0.02849 0.02852 0.02852 0.02854 Eigenvalues --- 0.02857 0.02867 0.02932 0.05151 0.05801 Eigenvalues --- 0.06001 0.07159 0.13118 0.15501 0.15984 Eigenvalues --- 0.15992 0.16000 0.16004 0.16009 0.16084 Eigenvalues --- 0.16265 0.16437 0.17537 0.17621 0.21823 Eigenvalues --- 0.22000 0.22289 0.23603 0.24249 0.30830 Eigenvalues --- 0.32007 0.32179 0.32238 0.32303 0.32684 Eigenvalues --- 0.32832 0.33076 0.33218 0.33249 0.33424 Eigenvalues --- 0.35339 0.39339 0.43568 0.50690 0.51008 Eigenvalues --- 0.56093 0.56622 0.57535 0.67034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-7.14681915D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.48481 -1.48481 Iteration 1 RMS(Cart)= 0.13770133 RMS(Int)= 0.00580540 Iteration 2 RMS(Cart)= 0.00869229 RMS(Int)= 0.00020601 Iteration 3 RMS(Cart)= 0.00003512 RMS(Int)= 0.00020532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67296 -0.00042 -0.00246 -0.00028 -0.00274 2.67022 R2 2.82417 -0.00263 0.00243 -0.01031 -0.00787 2.81629 R3 5.11435 -0.00121 0.03798 -0.00843 0.02941 5.14377 R4 2.82541 0.00028 0.00920 -0.00641 0.00279 2.82821 R5 2.70842 -0.00140 0.00297 -0.00347 -0.00041 2.70801 R6 2.70858 -0.00084 0.00075 -0.00252 -0.00168 2.70690 R7 2.60954 0.00001 0.00061 -0.00112 -0.00052 2.60902 R8 2.04636 0.00033 0.00224 -0.00162 0.00063 2.04699 R9 2.65368 -0.00001 0.00391 -0.00247 0.00135 2.65503 R10 2.05107 -0.00038 0.00171 -0.00204 -0.00033 2.05075 R11 2.65422 -0.00027 0.00122 -0.00168 -0.00055 2.65367 R12 2.05369 -0.00030 0.00125 -0.00135 -0.00010 2.05359 R13 2.60912 0.00020 0.00169 -0.00108 0.00062 2.60974 R14 2.05111 -0.00036 0.00217 -0.00238 -0.00021 2.05090 R15 2.04823 -0.00052 0.00071 -0.00117 -0.00046 2.04777 R16 2.05810 -0.00017 0.00182 -0.00069 0.00113 2.05923 R17 2.04995 0.00023 0.00346 -0.00263 0.00083 2.05078 R18 3.75424 -0.00001 -0.01905 0.00802 -0.01084 3.74340 R19 2.06175 -0.00002 0.00203 -0.00063 0.00140 2.06315 R20 2.08311 -0.00052 -0.00184 -0.00038 -0.00223 2.08088 R21 2.06575 -0.00048 0.00167 -0.00233 -0.00066 2.06509 A1 2.14115 -0.00224 -0.00307 0.00019 -0.00281 2.13834 A2 2.02227 -0.00080 0.02180 -0.00963 0.01203 2.03430 A3 2.14615 0.00039 -0.00028 -0.00263 -0.00312 2.14303 A4 1.99589 0.00184 0.00347 0.00243 0.00582 2.00171 A5 1.79125 0.00069 0.00503 0.00576 0.01065 1.80190 A6 2.13285 -0.00318 0.00116 -0.00723 -0.00631 2.12654 A7 2.09447 0.00215 -0.00544 0.00689 0.00121 2.09568 A8 2.05549 0.00104 0.00483 0.00046 0.00546 2.06095 A9 2.10867 -0.00040 -0.00279 -0.00004 -0.00321 2.10545 A10 2.10744 -0.00054 -0.00188 -0.00146 -0.00396 2.10348 A11 2.06706 0.00094 0.00543 0.00153 0.00631 2.07338 A12 2.09240 -0.00012 -0.00088 -0.00015 -0.00105 2.09135 A13 2.09538 0.00005 0.00198 -0.00023 0.00175 2.09713 A14 2.09539 0.00007 -0.00110 0.00041 -0.00069 2.09471 A15 2.10868 0.00015 0.00231 0.00029 0.00249 2.11118 A16 2.08695 -0.00006 -0.00128 0.00002 -0.00121 2.08574 A17 2.08755 -0.00009 -0.00102 -0.00032 -0.00129 2.08626 A18 2.09054 -0.00020 -0.00037 -0.00059 -0.00095 2.08959 A19 2.09629 0.00002 0.00090 -0.00094 -0.00004 2.09625 A20 2.09632 0.00018 -0.00051 0.00153 0.00101 2.09733 A21 2.11053 -0.00048 -0.00280 0.00000 -0.00321 2.10732 A22 2.09564 0.00021 -0.00080 0.00044 -0.00105 2.09459 A23 2.07698 0.00027 0.00485 -0.00050 0.00365 2.08064 A24 1.96076 0.00077 -0.02644 0.01589 -0.01091 1.94985 A25 2.04392 -0.00084 -0.01371 0.00026 -0.01375 2.03017 A26 1.93991 -0.00008 0.00838 -0.01212 -0.00431 1.93560 A27 1.86330 -0.00094 -0.00106 -0.00218 -0.00319 1.86010 A28 1.87155 0.00079 0.01308 0.00198 0.01521 1.88676 A29 1.94365 -0.00003 -0.00843 0.00139 -0.00724 1.93641 A30 1.89390 -0.00019 0.02212 -0.01083 0.01139 1.90529 A31 1.97805 -0.00018 -0.02157 0.00806 -0.01367 1.96438 A32 1.88392 -0.00008 -0.00331 -0.00192 -0.00518 1.87874 A33 1.89320 0.00020 -0.00745 0.00847 0.00061 1.89381 A34 1.86744 0.00030 0.02099 -0.00601 0.01510 1.88254 D1 0.05298 -0.00055 -0.20184 -0.00820 -0.20980 -0.15682 D2 -3.11867 -0.00037 -0.18340 -0.00298 -0.18623 2.97828 D3 0.97420 -0.00096 -0.21417 -0.00673 -0.22111 0.75309 D4 -2.19744 -0.00077 -0.19573 -0.00151 -0.19755 -2.39499 D5 -3.08953 -0.00035 -0.18112 -0.01165 -0.19266 3.00099 D6 0.02201 -0.00017 -0.16268 -0.00643 -0.16910 -0.14709 D7 -2.62974 0.00030 0.02743 -0.01033 0.01687 -2.61287 D8 -0.35319 0.00016 -0.00154 -0.01186 -0.01315 -0.36634 D9 0.51269 0.00012 0.00837 -0.00714 0.00102 0.51372 D10 2.78925 -0.00003 -0.02060 -0.00867 -0.02900 2.76025 D11 -2.86642 -0.00007 0.02213 -0.00159 0.02038 -2.84604 D12 1.34556 0.00016 0.01726 0.00674 0.02395 1.36951 D13 -0.72607 0.00003 -0.01081 0.01659 0.00590 -0.72018 D14 0.27433 0.00011 0.04122 -0.00479 0.03628 0.31061 D15 -1.79688 0.00035 0.03636 0.00355 0.03985 -1.75703 D16 2.41468 0.00021 0.00829 0.01340 0.02179 2.43647 D17 -0.55025 -0.00016 0.05961 -0.01209 0.04747 -0.50279 D18 -2.62145 0.00007 0.05474 -0.00376 0.05103 -2.57042 D19 1.59010 -0.00006 0.02668 0.00609 0.03298 1.62308 D20 3.10703 0.00019 0.04318 -0.00986 0.03332 3.14035 D21 -0.02876 -0.00032 -0.00108 -0.01713 -0.01800 -0.04675 D22 -0.00515 -0.00001 0.02536 -0.01507 0.01027 0.00512 D23 -3.14094 -0.00052 -0.01889 -0.02235 -0.04104 3.10120 D24 -3.10187 -0.00000 -0.01226 0.00173 -0.01054 -3.11241 D25 0.04758 -0.00036 -0.06791 0.01080 -0.05703 -0.00944 D26 0.01099 0.00010 0.00530 0.00659 0.01195 0.02293 D27 -3.12275 -0.00025 -0.05035 0.01565 -0.03454 3.12590 D28 -0.00270 -0.00006 -0.03270 0.01242 -0.02027 -0.02297 D29 -3.13915 -0.00019 -0.03179 0.00569 -0.02611 3.11792 D30 3.13322 0.00044 0.01040 0.01952 0.03014 -3.11982 D31 -0.00323 0.00030 0.01132 0.01279 0.02429 0.02106 D32 0.00512 0.00003 0.00945 -0.00103 0.00850 0.01362 D33 -3.13791 -0.00003 0.01392 -0.00735 0.00663 -3.13128 D34 3.14158 0.00017 0.00854 0.00570 0.01434 -3.12727 D35 -0.00146 0.00011 0.01302 -0.00062 0.01247 0.01101 D36 0.00068 0.00006 0.02101 -0.00742 0.01363 0.01431 D37 3.13333 0.00010 0.02274 -0.00729 0.01549 -3.13437 D38 -3.13947 0.00012 0.01654 -0.00110 0.01550 -3.12397 D39 -0.00683 0.00016 0.01826 -0.00097 0.01736 0.01053 D40 -0.00884 -0.00012 -0.02800 0.00439 -0.02363 -0.03247 D41 3.12497 0.00023 0.02693 -0.00458 0.02246 -3.13575 D42 -3.14149 -0.00016 -0.02973 0.00427 -0.02548 3.11622 D43 -0.00767 0.00019 0.02519 -0.00469 0.02062 0.01294 Item Value Threshold Converged? Maximum Force 0.003179 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.499839 0.001800 NO RMS Displacement 0.142062 0.001200 NO Predicted change in Energy=-4.288758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256803 0.024317 0.054068 2 6 0 0.158403 0.020320 1.463650 3 6 0 0.906394 -0.897296 2.271133 4 6 0 0.792230 -0.878334 3.646910 5 6 0 -0.043426 0.066458 4.265794 6 6 0 -0.781473 0.986881 3.504181 7 6 0 -0.700801 0.955778 2.125875 8 1 0 -1.269621 1.673428 1.546493 9 1 0 -1.417586 1.715135 3.996985 10 1 0 -0.121947 0.082979 5.349543 11 1 0 1.345473 -1.591211 4.249742 12 1 0 1.539389 -1.645873 1.810358 13 6 0 1.276156 -0.777496 -0.680141 14 1 0 1.568872 -0.299259 -1.614511 15 1 0 2.148626 -1.083154 -0.111731 16 35 0 0.260863 -2.405642 -1.172460 17 6 0 -0.638349 0.847247 -0.818498 18 1 0 -0.608422 0.494579 -1.851306 19 1 0 -0.288961 1.891486 -0.812130 20 1 0 -1.677105 0.839275 -0.479187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413018 0.000000 3 C 2.487312 1.433018 0.000000 4 C 3.742990 2.444574 1.380635 0.000000 5 C 4.222624 2.809782 2.410322 1.404981 0.000000 6 C 3.729320 2.445685 2.814147 2.444574 1.404260 7 C 2.465160 1.432430 2.457246 2.811877 2.408793 8 H 2.697567 2.186065 3.445107 3.895442 3.388289 9 H 4.605328 3.431316 3.899262 3.425190 2.163033 10 H 5.309326 3.896497 3.390432 2.158426 1.086715 11 H 4.625885 3.430522 2.142242 1.085209 2.162676 12 H 2.742101 2.191696 1.083220 2.126096 3.386229 13 C 1.490318 2.545923 2.976760 4.355195 5.188047 14 H 2.147180 3.400974 3.986823 5.349864 6.108293 15 H 2.198403 2.767755 2.693645 4.001142 5.028859 16 Br 2.721964 3.583973 3.814466 5.083438 5.981511 17 C 1.496623 2.554764 3.869817 4.996404 5.178184 18 H 2.144810 3.435386 4.607221 5.837559 6.158037 19 H 2.129431 2.980028 4.325816 5.359469 5.401511 20 H 2.165298 2.795423 4.153842 5.106121 5.077499 6 7 8 9 10 6 C 0.000000 7 C 1.381014 0.000000 8 H 2.131238 1.083634 0.000000 9 H 1.085288 2.142769 2.455310 0.000000 10 H 2.158095 3.389525 4.279003 2.484356 0.000000 11 H 3.424372 3.896819 4.980376 4.316284 2.483102 12 H 3.897028 3.447693 4.356365 4.982110 4.274903 13 C 4.985521 3.845300 4.176830 5.945164 6.249176 14 H 5.777480 4.551595 4.684066 6.668253 7.176560 15 H 5.093657 4.157326 4.693917 6.117993 6.028339 16 Br 5.870830 4.806553 5.135552 6.820642 6.991158 17 C 4.327301 2.947035 2.583459 4.954728 6.236626 18 H 5.380850 4.004898 3.656761 6.028849 7.228990 19 H 4.437501 3.110794 2.563658 4.942923 6.423768 20 H 4.085481 2.784437 2.228279 4.568435 6.079851 11 12 13 14 15 11 H 0.000000 12 H 2.447689 0.000000 13 C 4.997068 2.650652 0.000000 14 H 6.009035 3.680213 1.089697 0.000000 15 H 4.463812 2.093382 1.085228 1.791355 0.000000 16 Br 5.589271 3.333029 1.980923 2.518561 2.537275 17 C 5.963949 4.227183 2.514809 2.611500 3.463120 18 H 6.737285 4.754200 2.557624 2.329562 3.621696 19 H 6.357916 4.767936 3.096850 2.982401 3.909076 20 H 6.116045 4.665170 3.372845 3.622373 4.297322 16 17 18 19 20 16 Br 0.000000 17 C 3.393399 0.000000 18 H 3.102865 1.091770 0.000000 19 H 4.347120 1.101157 1.770110 0.000000 20 H 3.842634 1.092799 1.773023 1.773398 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 -0.182198 -0.913256 0.456215 2 6 0 1.080611 -0.325010 0.219784 3 6 0 1.325533 1.064958 0.467861 4 6 0 2.569835 1.613562 0.229326 5 6 0 3.615618 0.798275 -0.235019 6 6 0 3.411942 -0.569794 -0.477605 7 6 0 2.162926 -1.122775 -0.274199 8 1 0 2.016407 -2.180478 -0.458747 9 1 0 4.231380 -1.188125 -0.829794 10 1 0 4.595501 1.233602 -0.411851 11 1 0 2.740745 2.671706 0.399033 12 1 0 0.525855 1.712652 0.806051 13 6 0 -1.283220 -0.192794 1.156025 14 1 0 -1.928492 -0.878089 1.705055 15 1 0 -0.989699 0.645761 1.779235 16 35 0 -2.357694 0.508389 -0.353248 17 6 0 -0.514329 -2.312937 0.043342 18 1 0 -1.594268 -2.473208 0.040497 19 1 0 -0.074299 -3.017196 0.766487 20 1 0 -0.124131 -2.561609 -0.946667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9940439 0.4910384 0.4240750 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 717.7577475686 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-13362/533289/Gau-23136.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999870 -0.013536 0.001536 -0.008682 Ang= -1.85 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) = -2920.41545631 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 0.000491808 0.000356319 -0.002590169 2 6 -0.000579623 -0.000425263 0.001388236 3 6 0.000636694 0.000499706 -0.000841339 4 6 -0.000183198 0.000393972 0.000469923 5 6 0.000157540 -0.000227401 0.000203173 6 6 -0.000176789 0.000077192 0.000143035 7 6 0.000223307 -0.000268781 -0.000329811 8 1 -0.000288740 -0.000234535 -0.000228351 9 1 0.000145526 -0.000241519 -0.000100589 10 1 0.000039618 0.000011771 -0.000237568 11 1 -0.000039234 0.000198008 -0.000208659 12 1 -0.000440738 -0.000455404 -0.001102250 13 6 0.000020097 0.001472371 0.001101706 14 1 0.000345884 -0.000698582 -0.000042025 15 1 0.000185866 -0.000414091 0.000611200 16 35 -0.000109280 -0.000203229 0.000609659 17 6 -0.000990192 -0.001190416 0.000754717 18 1 0.000207193 0.000286043 0.000080736 19 1 0.000129184 0.000015471 0.000077471 20 1 0.000225077 0.001048367 0.000240906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002590169 RMS 0.000620014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002977690 RMS 0.000705111 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= -3.48D-04 DEPred=-4.29D-04 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 4.7107D+00 1.5321D+00 Trust test= 8.12D-01 RLast= 5.11D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00356 0.00595 0.01725 0.01990 0.02272 Eigenvalues --- 0.02441 0.02848 0.02852 0.02853 0.02854 Eigenvalues --- 0.02857 0.02868 0.02925 0.05209 0.05700 Eigenvalues --- 0.05898 0.07245 0.13047 0.15163 0.15978 Eigenvalues --- 0.15988 0.16000 0.16003 0.16027 0.16077 Eigenvalues --- 0.16249 0.16381 0.17535 0.17823 0.20952 Eigenvalues --- 0.21979 0.22090 0.23611 0.24332 0.30862 Eigenvalues --- 0.31998 0.32193 0.32238 0.32297 0.32623 Eigenvalues --- 0.32815 0.33069 0.33218 0.33249 0.33422 Eigenvalues --- 0.35170 0.39299 0.41969 0.50618 0.50882 Eigenvalues --- 0.56069 0.56641 0.57341 0.66819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-3.95897200D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.24769 2.07190 -1.31959 Iteration 1 RMS(Cart)= 0.01556950 RMS(Int)= 0.00023959 Iteration 2 RMS(Cart)= 0.00009944 RMS(Int)= 0.00022752 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67022 -0.00080 -0.00012 0.00074 0.00062 2.67084 R2 2.81629 -0.00050 0.00808 -0.01162 -0.00354 2.81275 R3 5.14377 -0.00051 0.01163 -0.01902 -0.00753 5.13624 R4 2.82821 -0.00033 0.00607 -0.00583 0.00024 2.82845 R5 2.70801 -0.00140 0.00295 -0.00418 -0.00116 2.70685 R6 2.70690 -0.00077 0.00193 -0.00350 -0.00147 2.70543 R7 2.60902 0.00014 0.00093 -0.00053 0.00037 2.60939 R8 2.04699 0.00053 0.00152 -0.00106 0.00046 2.04745 R9 2.65503 -0.00012 0.00246 -0.00236 -0.00001 2.65502 R10 2.05075 -0.00027 0.00177 -0.00198 -0.00021 2.05054 R11 2.65367 0.00026 0.00150 -0.00155 -0.00012 2.65355 R12 2.05359 -0.00024 0.00118 -0.00137 -0.00018 2.05341 R13 2.60974 0.00014 0.00103 -0.00056 0.00052 2.61026 R14 2.05090 -0.00029 0.00209 -0.00229 -0.00020 2.05070 R15 2.04777 0.00012 0.00098 -0.00089 0.00009 2.04786 R16 2.05923 -0.00018 0.00076 -0.00068 0.00008 2.05931 R17 2.05078 0.00059 0.00245 -0.00195 0.00050 2.05129 R18 3.74340 0.00046 -0.00877 0.00745 -0.00113 3.74228 R19 2.06315 -0.00016 0.00075 -0.00053 0.00022 2.06337 R20 2.08088 0.00006 0.00004 -0.00043 -0.00039 2.08049 R21 2.06509 -0.00015 0.00198 -0.00219 -0.00021 2.06488 A1 2.13834 -0.00298 -0.00061 -0.00272 -0.00326 2.13508 A2 2.03430 -0.00182 0.01032 -0.01057 -0.00040 2.03390 A3 2.14303 0.00041 0.00210 -0.00394 -0.00211 2.14091 A4 2.00171 0.00257 -0.00130 0.00666 0.00528 2.00699 A5 1.80190 0.00154 -0.00354 0.00834 0.00459 1.80648 A6 2.12654 -0.00284 0.00578 -0.00982 -0.00424 2.12231 A7 2.09568 0.00175 -0.00574 0.00761 0.00167 2.09735 A8 2.06095 0.00110 0.00019 0.00224 0.00258 2.06353 A9 2.10545 -0.00032 -0.00006 -0.00092 -0.00136 2.10409 A10 2.10348 -0.00081 0.00131 -0.00259 -0.00177 2.10171 A11 2.07338 0.00113 0.00008 0.00311 0.00266 2.07604 A12 2.09135 -0.00012 0.00001 -0.00016 -0.00025 2.09110 A13 2.09713 -0.00002 0.00044 -0.00031 0.00018 2.09731 A14 2.09471 0.00014 -0.00046 0.00047 0.00006 2.09477 A15 2.11118 0.00001 0.00017 0.00048 0.00052 2.11170 A16 2.08574 -0.00001 -0.00023 -0.00007 -0.00023 2.08551 A17 2.08626 -0.00000 0.00007 -0.00042 -0.00029 2.08597 A18 2.08959 -0.00007 0.00039 -0.00045 -0.00004 2.08954 A19 2.09625 -0.00000 0.00083 -0.00088 -0.00006 2.09619 A20 2.09733 0.00008 -0.00122 0.00133 0.00010 2.09743 A21 2.10732 -0.00059 -0.00007 -0.00101 -0.00157 2.10575 A22 2.09459 0.00012 0.00008 0.00042 -0.00028 2.09431 A23 2.08064 0.00047 0.00156 0.00079 0.00156 2.08220 A24 1.94985 0.00127 -0.01529 0.01770 0.00200 1.95185 A25 2.03017 -0.00055 -0.00184 -0.00019 -0.00238 2.02779 A26 1.93560 -0.00017 0.01070 -0.00945 0.00056 1.93616 A27 1.86010 -0.00045 0.00146 -0.00209 -0.00051 1.85960 A28 1.88676 0.00011 0.00018 0.00194 0.00233 1.88909 A29 1.93641 0.00014 -0.00204 0.00197 -0.00035 1.93606 A30 1.90529 -0.00051 0.01109 -0.01074 0.00048 1.90577 A31 1.96438 0.00066 -0.00888 0.00657 -0.00254 1.96184 A32 1.87874 -0.00003 0.00095 -0.00230 -0.00127 1.87747 A33 1.89381 0.00010 -0.00708 0.00939 0.00175 1.89557 A34 1.88254 -0.00039 0.00729 -0.00542 0.00203 1.88457 D1 -0.15682 0.00056 -0.02155 -0.00292 -0.02419 -0.18101 D2 2.97828 0.00056 -0.02289 0.00194 -0.02075 2.95753 D3 0.75309 -0.00027 -0.02400 0.00141 -0.02287 0.73023 D4 -2.39499 -0.00027 -0.02534 0.00627 -0.01943 -2.41442 D5 3.00099 0.00052 -0.01603 -0.00229 -0.01819 2.98280 D6 -0.14709 0.00052 -0.01736 0.00256 -0.01475 -0.16184 D7 -2.61287 0.00002 0.01169 -0.00897 0.00241 -2.61046 D8 -0.36634 0.00048 0.00852 -0.00586 0.00297 -0.36337 D9 0.51372 0.00004 0.00667 -0.00963 -0.00322 0.51049 D10 2.76025 0.00051 0.00350 -0.00652 -0.00267 2.75758 D11 -2.84604 0.00004 0.00433 0.00473 0.00886 -2.83718 D12 1.36951 0.00032 -0.00268 0.01306 0.01033 1.37984 D13 -0.72018 0.00073 -0.01404 0.02296 0.00907 -0.71110 D14 0.31061 0.00005 0.00934 0.00538 0.01452 0.32513 D15 -1.75703 0.00033 0.00233 0.01372 0.01599 -1.74104 D16 2.43647 0.00074 -0.00903 0.02361 0.01474 2.45121 D17 -0.50279 -0.00061 0.01727 -0.00577 0.01140 -0.49138 D18 -2.57042 -0.00034 0.01026 0.00257 0.01288 -2.55754 D19 1.62308 0.00008 -0.00110 0.01247 0.01162 1.63470 D20 3.14035 -0.00019 0.01331 -0.00946 0.00393 -3.13891 D21 -0.04675 -0.00032 0.01258 -0.01971 -0.00689 -0.05364 D22 0.00512 -0.00019 0.01482 -0.01425 0.00056 0.00568 D23 3.10120 -0.00033 0.01409 -0.02450 -0.01026 3.09095 D24 -3.11241 0.00011 -0.00296 0.00227 -0.00064 -3.11306 D25 -0.00944 0.00026 -0.01745 0.00860 -0.00868 -0.01813 D26 0.02293 0.00010 -0.00427 0.00690 0.00265 0.02559 D27 3.12590 0.00024 -0.01876 0.01323 -0.00538 3.12052 D28 -0.02297 0.00012 -0.01382 0.01118 -0.00259 -0.02555 D29 3.11792 0.00005 -0.00861 0.00409 -0.00450 3.11342 D30 -3.11982 0.00031 -0.01343 0.02141 0.00818 -3.11164 D31 0.02106 0.00023 -0.00822 0.01431 0.00627 0.02733 D32 0.01362 0.00003 0.00201 -0.00059 0.00149 0.01511 D33 -3.13128 -0.00005 0.00739 -0.00686 0.00059 -3.13070 D34 -3.12727 0.00010 -0.00320 0.00649 0.00340 -3.12387 D35 0.01101 0.00003 0.00219 0.00023 0.00250 0.01351 D36 0.01431 -0.00012 0.00842 -0.00672 0.00174 0.01605 D37 -3.13437 -0.00010 0.00856 -0.00627 0.00234 -3.13203 D38 -3.12397 -0.00004 0.00304 -0.00046 0.00264 -3.12133 D39 0.01053 -0.00003 0.00317 -0.00000 0.00325 0.01378 D40 -0.03247 0.00006 -0.00710 0.00335 -0.00377 -0.03624 D41 -3.13575 -0.00008 0.00703 -0.00292 0.00426 -3.13149 D42 3.11622 0.00005 -0.00725 0.00290 -0.00437 3.11185 D43 0.01294 -0.00009 0.00688 -0.00337 0.00365 0.01660 Item Value Threshold Converged? Maximum Force 0.002978 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.053688 0.001800 NO RMS Displacement 0.015574 0.001200 NO Predicted change in Energy=-3.545961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254660 0.024036 0.052918 2 6 0 0.156904 0.023144 1.462879 3 6 0 0.898225 -0.902685 2.266034 4 6 0 0.783964 -0.886563 3.642034 5 6 0 -0.042235 0.065013 4.263207 6 6 0 -0.772200 0.994083 3.504425 7 6 0 -0.694742 0.963930 2.125639 8 1 0 -1.253531 1.690123 1.547052 9 1 0 -1.399094 1.728557 3.999577 10 1 0 -0.120379 0.079545 5.346913 11 1 0 1.328275 -1.607771 4.242887 12 1 0 1.517041 -1.660185 1.800034 13 6 0 1.285394 -0.766242 -0.674071 14 1 0 1.576513 -0.289237 -1.609618 15 1 0 2.158784 -1.057987 -0.099292 16 35 0 0.289274 -2.406382 -1.163339 17 6 0 -0.649146 0.838368 -0.819013 18 1 0 -0.624988 0.478536 -1.849621 19 1 0 -0.302569 1.883333 -0.823606 20 1 0 -1.684635 0.828005 -0.470271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413346 0.000000 3 C 2.484124 1.432402 0.000000 4 C 3.740469 2.443254 1.380830 0.000000 5 C 4.220942 2.807712 2.410312 1.404976 0.000000 6 C 3.729387 2.444149 2.814544 2.444875 1.404197 7 C 2.465956 1.431653 2.457948 2.812535 2.408944 8 H 2.698688 2.185230 3.445235 3.896107 3.389058 9 H 4.606127 3.429927 3.899523 3.425264 2.162856 10 H 5.307553 3.894328 3.390301 2.158197 1.086618 11 H 4.622909 3.429350 2.142437 1.085099 2.162618 12 H 2.735438 2.190261 1.083464 2.128111 3.387457 13 C 1.488444 2.542277 2.968625 4.346800 5.179797 14 H 2.146966 3.398986 3.982094 5.344603 6.102123 15 H 2.195366 2.759845 2.684753 3.989616 5.013682 16 Br 2.717979 3.580103 3.793748 5.064205 5.972025 17 C 1.496751 2.553691 3.865636 4.993009 5.176425 18 H 2.144763 3.433860 4.600714 5.831545 6.154451 19 H 2.129738 2.983192 4.330090 5.366081 5.408301 20 H 2.163552 2.788572 4.141717 5.093602 5.068081 6 7 8 9 10 6 C 0.000000 7 C 1.381289 0.000000 8 H 2.132477 1.083681 0.000000 9 H 1.085184 2.142991 2.457142 0.000000 10 H 2.157780 3.389489 4.279830 2.483881 0.000000 11 H 3.424466 3.897305 4.980899 4.316112 2.482842 12 H 3.897526 3.447315 4.354840 4.982510 4.276465 13 C 4.979183 3.840939 4.172919 5.939148 6.240497 14 H 5.772070 4.547656 4.678843 6.662492 7.169991 15 H 5.078231 4.145007 4.680432 6.101151 6.012463 16 Br 5.871788 4.810890 5.148574 6.826712 6.980761 17 C 4.327991 2.947681 2.586316 4.957184 6.234906 18 H 5.380824 4.005393 3.660655 6.031162 7.225229 19 H 4.443329 3.114025 2.561577 4.948678 6.431341 20 H 4.081461 2.781566 2.235774 4.568596 6.070150 11 12 13 14 15 11 H 0.000000 12 H 2.450696 0.000000 13 C 4.988636 2.640831 0.000000 14 H 6.004330 3.675427 1.089740 0.000000 15 H 4.454945 2.093303 1.085494 1.791954 0.000000 16 Br 5.562786 3.293296 1.980327 2.517629 2.538786 17 C 5.959583 4.218358 2.517583 2.617270 3.463904 18 H 6.729530 4.741561 2.565336 2.343861 3.629593 19 H 6.365282 4.769800 3.092610 2.978057 3.903108 20 H 6.101188 4.647161 3.377015 3.630623 4.297262 16 17 18 19 20 16 Br 0.000000 17 C 3.395230 0.000000 18 H 3.103161 1.091886 0.000000 19 H 4.343656 1.100950 1.769214 0.000000 20 H 3.852002 1.092688 1.774144 1.774450 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 -0.182991 -0.919550 0.445934 2 6 0 1.080161 -0.328737 0.215863 3 6 0 1.311810 1.064477 0.454753 4 6 0 2.553891 1.620005 0.219562 5 6 0 3.608881 0.807577 -0.228671 6 6 0 3.417100 -0.564040 -0.460313 7 6 0 2.169702 -1.123881 -0.264009 8 1 0 2.031604 -2.184921 -0.435723 9 1 0 4.244355 -1.179896 -0.797944 10 1 0 4.586831 1.248247 -0.402340 11 1 0 2.715377 2.681297 0.377743 12 1 0 0.500954 1.708717 0.773129 13 6 0 -1.279111 -0.204322 1.154761 14 1 0 -1.925423 -0.891748 1.699975 15 1 0 -0.979572 0.627926 1.783996 16 35 0 -2.354544 0.509822 -0.346952 17 6 0 -0.510509 -2.317054 0.021695 18 1 0 -1.590508 -2.476994 0.006308 19 1 0 -0.079889 -3.025508 0.746092 20 1 0 -0.108300 -2.557732 -0.965355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948212 0.4928795 0.4246611 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 718.2909056641 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= 4.92D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/533289/Gau-23136.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001430 0.000242 -0.000859 Ang= -0.19 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) = -2920.41548661 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 0.000137134 0.001820075 -0.001813454 2 6 -0.000507554 -0.001002472 0.000647284 3 6 0.000301304 0.000285609 -0.000278254 4 6 -0.000116656 0.000322317 0.000304689 5 6 0.000186029 -0.000266764 0.000221306 6 6 -0.000185837 0.000118255 -0.000082869 7 6 0.000461306 0.000019919 0.000015933 8 1 -0.000472964 -0.000321811 -0.000145995 9 1 0.000052743 -0.000229919 -0.000070088 10 1 0.000057439 0.000028608 -0.000170350 11 1 0.000042134 0.000185885 -0.000144300 12 1 -0.000335723 -0.000258750 -0.000776397 13 6 0.000316264 0.001145995 0.000488072 14 1 0.000315947 -0.000591919 -0.000023002 15 1 0.000097336 -0.000466796 0.000345506 16 35 -0.000124498 -0.000598436 0.000503625 17 6 -0.000756421 -0.001781348 0.000724452 18 1 0.000177282 0.000253698 0.000070269 19 1 0.000169210 0.000161944 0.000152987 20 1 0.000185526 0.001175910 0.000030586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001820075 RMS 0.000568782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002285172 RMS 0.000544599 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= -3.03D-05 DEPred=-3.55D-05 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 4.7107D+00 2.0391D-01 Trust test= 8.55D-01 RLast= 6.80D-02 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00325 0.00593 0.01823 0.02026 0.02403 Eigenvalues --- 0.02605 0.02843 0.02849 0.02853 0.02854 Eigenvalues --- 0.02857 0.02865 0.02899 0.05359 0.05738 Eigenvalues --- 0.05857 0.07405 0.13093 0.15494 0.15973 Eigenvalues --- 0.15987 0.16001 0.16006 0.16033 0.16070 Eigenvalues --- 0.16229 0.16352 0.17490 0.17951 0.21973 Eigenvalues --- 0.22023 0.23019 0.23613 0.24450 0.30825 Eigenvalues --- 0.31987 0.32199 0.32236 0.32291 0.32727 Eigenvalues --- 0.33024 0.33057 0.33218 0.33250 0.33673 Eigenvalues --- 0.34915 0.39618 0.41235 0.50809 0.51018 Eigenvalues --- 0.56146 0.56641 0.57322 0.66838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-3.33341314D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.58379 -2.00000 0.31569 0.10052 Iteration 1 RMS(Cart)= 0.06062506 RMS(Int)= 0.00106278 Iteration 2 RMS(Cart)= 0.00148154 RMS(Int)= 0.00007057 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00007057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67084 -0.00044 0.00229 0.00108 0.00337 2.67421 R2 2.81275 0.00021 -0.00250 -0.00084 -0.00334 2.80941 R3 5.13624 -0.00011 -0.02674 -0.00423 -0.03092 5.10532 R4 2.82845 -0.00054 -0.00140 -0.00180 -0.00320 2.82525 R5 2.70685 -0.00086 -0.00187 -0.00030 -0.00221 2.70464 R6 2.70543 -0.00041 -0.00168 -0.00040 -0.00211 2.70332 R7 2.60939 0.00004 0.00076 -0.00009 0.00065 2.61004 R8 2.04745 0.00032 0.00032 0.00003 0.00035 2.04781 R9 2.65502 -0.00018 -0.00084 -0.00056 -0.00137 2.65365 R10 2.05054 -0.00018 -0.00031 -0.00001 -0.00032 2.05022 R11 2.65355 0.00026 -0.00004 -0.00004 -0.00004 2.65351 R12 2.05341 -0.00017 -0.00033 -0.00006 -0.00040 2.05301 R13 2.61026 0.00002 0.00045 -0.00024 0.00022 2.61048 R14 2.05070 -0.00022 -0.00037 -0.00005 -0.00042 2.05028 R15 2.04786 0.00011 0.00029 -0.00033 -0.00005 2.04781 R16 2.05931 -0.00015 -0.00047 -0.00018 -0.00065 2.05866 R17 2.05129 0.00039 0.00021 0.00014 0.00036 2.05164 R18 3.74228 0.00046 0.00402 0.00074 0.00469 3.74697 R19 2.06337 -0.00015 -0.00037 -0.00001 -0.00038 2.06298 R20 2.08049 0.00021 0.00043 0.00077 0.00120 2.08169 R21 2.06488 -0.00018 -0.00017 -0.00077 -0.00094 2.06394 A1 2.13508 -0.00229 -0.00378 -0.00272 -0.00655 2.12854 A2 2.03390 -0.00172 -0.00711 -0.00649 -0.01351 2.02039 A3 2.14091 0.00063 -0.00203 0.00291 0.00095 2.14186 A4 2.00699 0.00166 0.00570 -0.00017 0.00559 2.01259 A5 1.80648 0.00123 0.00249 0.00310 0.00556 1.81205 A6 2.12231 -0.00184 -0.00416 -0.00141 -0.00547 2.11684 A7 2.09735 0.00130 0.00251 0.00216 0.00477 2.10212 A8 2.06353 0.00054 0.00148 -0.00076 0.00064 2.06416 A9 2.10409 -0.00007 -0.00063 0.00090 0.00040 2.10449 A10 2.10171 -0.00067 -0.00103 -0.00136 -0.00210 2.09961 A11 2.07604 0.00074 0.00122 0.00067 0.00219 2.07823 A12 2.09110 -0.00008 0.00010 -0.00029 -0.00021 2.09089 A13 2.09731 -0.00002 -0.00057 0.00014 -0.00042 2.09690 A14 2.09477 0.00011 0.00046 0.00015 0.00062 2.09539 A15 2.11170 -0.00004 -0.00037 -0.00028 -0.00063 2.11107 A16 2.08551 0.00002 0.00022 0.00018 0.00039 2.08590 A17 2.08597 0.00003 0.00015 0.00010 0.00023 2.08620 A18 2.08954 -0.00000 0.00035 0.00037 0.00072 2.09026 A19 2.09619 -0.00004 -0.00013 -0.00035 -0.00048 2.09571 A20 2.09743 0.00004 -0.00022 -0.00001 -0.00024 2.09719 A21 2.10575 -0.00034 -0.00096 0.00023 -0.00061 2.10514 A22 2.09431 0.00011 0.00005 0.00068 0.00096 2.09527 A23 2.08220 0.00024 0.00062 -0.00065 0.00020 2.08240 A24 1.95185 0.00115 0.00950 0.00391 0.01346 1.96532 A25 2.02779 -0.00031 0.00289 0.00069 0.00358 2.03137 A26 1.93616 -0.00023 0.00212 0.00079 0.00296 1.93912 A27 1.85960 -0.00009 0.00059 -0.00123 -0.00062 1.85897 A28 1.88909 -0.00026 -0.00352 -0.00283 -0.00645 1.88264 A29 1.93606 0.00008 0.00303 0.00066 0.00370 1.93976 A30 1.90577 -0.00063 -0.00548 -0.00501 -0.01051 1.89526 A31 1.96184 0.00101 0.00313 0.00638 0.00952 1.97135 A32 1.87747 0.00003 0.00037 -0.00134 -0.00099 1.87648 A33 1.89557 -0.00005 0.00303 0.00179 0.00484 1.90041 A34 1.88457 -0.00050 -0.00449 -0.00287 -0.00738 1.87719 D1 -0.18101 0.00066 0.06267 0.01834 0.08092 -0.10010 D2 2.95753 0.00061 0.05706 0.01474 0.07175 3.02928 D3 0.73023 -0.00011 0.07031 0.01707 0.08742 0.81764 D4 -2.41442 -0.00016 0.06470 0.01346 0.07825 -2.33616 D5 2.98280 0.00055 0.06364 0.01761 0.08121 3.06401 D6 -0.16184 0.00050 0.05803 0.01400 0.07204 -0.08980 D7 -2.61046 -0.00016 -0.00507 -0.00738 -0.01243 -2.62289 D8 -0.36337 0.00033 0.01027 -0.00190 0.00831 -0.35506 D9 0.51049 -0.00007 -0.00610 -0.00666 -0.01274 0.49775 D10 2.75758 0.00042 0.00924 -0.00118 0.00800 2.76559 D11 -2.83718 0.00003 0.00405 0.01122 0.01530 -2.82189 D12 1.37984 0.00033 0.00522 0.01560 0.02083 1.40067 D13 -0.71110 0.00074 0.01265 0.01851 0.03116 -0.67994 D14 0.32513 -0.00003 0.00511 0.01057 0.01571 0.34083 D15 -1.74104 0.00028 0.00628 0.01494 0.02124 -1.71980 D16 2.45121 0.00069 0.01371 0.01786 0.03157 2.48278 D17 -0.49138 -0.00060 -0.00573 0.00760 0.00185 -0.48953 D18 -2.55754 -0.00029 -0.00456 0.01197 0.00738 -2.55016 D19 1.63470 0.00011 0.00287 0.01489 0.01772 1.65241 D20 -3.13891 -0.00027 -0.01056 -0.00831 -0.01882 3.12546 D21 -0.05364 -0.00024 -0.00334 -0.00387 -0.00729 -0.06093 D22 0.00568 -0.00022 -0.00510 -0.00477 -0.00986 -0.00418 D23 3.09095 -0.00020 0.00212 -0.00033 0.00167 3.09261 D24 -3.11306 0.00013 0.00420 0.00359 0.00784 -3.10522 D25 -0.01813 0.00039 0.01458 0.01017 0.02476 0.00663 D26 0.02559 0.00007 -0.00113 0.00010 -0.00106 0.02452 D27 3.12052 0.00034 0.00926 0.00668 0.01586 3.13637 D28 -0.02555 0.00018 0.00655 0.00523 0.01178 -0.01377 D29 3.11342 0.00014 0.00589 0.00493 0.01084 3.12426 D30 -3.11164 0.00020 -0.00029 0.00092 0.00053 -3.11111 D31 0.02733 0.00016 -0.00095 0.00062 -0.00042 0.02692 D32 0.01511 0.00001 -0.00182 -0.00103 -0.00289 0.01221 D33 -3.13070 -0.00006 -0.00277 -0.00188 -0.00468 -3.13537 D34 -3.12387 0.00005 -0.00116 -0.00073 -0.00194 -3.12581 D35 0.01351 -0.00002 -0.00212 -0.00158 -0.00373 0.00978 D36 0.01605 -0.00016 -0.00434 -0.00364 -0.00799 0.00806 D37 -3.13203 -0.00015 -0.00427 -0.00337 -0.00764 -3.13967 D38 -3.12133 -0.00009 -0.00339 -0.00279 -0.00621 -3.12754 D39 0.01378 -0.00008 -0.00332 -0.00252 -0.00586 0.00792 D40 -0.03624 0.00012 0.00577 0.00400 0.00979 -0.02645 D41 -3.13149 -0.00014 -0.00443 -0.00256 -0.00702 -3.13851 D42 3.11185 0.00011 0.00570 0.00373 0.00944 3.12129 D43 0.01660 -0.00015 -0.00450 -0.00284 -0.00738 0.00922 Item Value Threshold Converged? Maximum Force 0.002285 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.199576 0.001800 NO RMS Displacement 0.060623 0.001200 NO Predicted change in Energy=-1.588370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254259 0.025627 0.049575 2 6 0 0.147899 0.020815 1.460694 3 6 0 0.927000 -0.873482 2.261732 4 6 0 0.825569 -0.852671 3.639020 5 6 0 -0.036659 0.064395 4.261495 6 6 0 -0.812564 0.955677 3.503013 7 6 0 -0.737496 0.927803 2.123930 8 1 0 -1.337339 1.620854 1.545848 9 1 0 -1.472732 1.659551 3.998878 10 1 0 -0.108470 0.080665 5.345404 11 1 0 1.407469 -1.544679 4.238681 12 1 0 1.574250 -1.604971 1.792378 13 6 0 1.261790 -0.800494 -0.666391 14 1 0 1.580263 -0.351063 -1.606269 15 1 0 2.115004 -1.133515 -0.083444 16 35 0 0.188296 -2.398546 -1.141129 17 6 0 -0.611947 0.875977 -0.823232 18 1 0 -0.608870 0.514153 -1.853207 19 1 0 -0.205739 1.899907 -0.830340 20 1 0 -1.644468 0.933616 -0.471867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415130 0.000000 3 C 2.480850 1.431232 0.000000 4 C 3.739241 2.442809 1.381175 0.000000 5 C 4.222133 2.807214 2.409835 1.404252 0.000000 6 C 3.732203 2.442852 2.812950 2.443789 1.404175 7 C 2.469909 1.430537 2.456454 2.812252 2.409529 8 H 2.704951 2.184790 3.444043 3.895878 3.389553 9 H 4.609685 3.428451 3.897774 3.423879 2.162358 10 H 5.308522 3.893620 3.389930 2.157613 1.086407 11 H 4.619996 3.428483 2.142355 1.084931 2.162208 12 H 2.727378 2.188074 1.083652 2.129921 3.387971 13 C 1.486675 2.537674 2.948104 4.327768 5.168952 14 H 2.154530 3.405322 3.957411 5.322990 6.100631 15 H 2.196288 2.754331 2.641746 3.949463 4.994311 16 Br 2.701619 3.553086 3.801443 5.064155 5.941804 17 C 1.495058 2.554405 3.866001 4.996636 5.181126 18 H 2.145746 3.434825 4.606207 5.838697 6.157864 19 H 2.121031 2.984106 4.305310 5.349342 5.415208 20 H 2.168296 2.789369 4.165407 5.117744 5.073984 6 7 8 9 10 6 C 0.000000 7 C 1.381406 0.000000 8 H 2.132685 1.083656 0.000000 9 H 1.084961 2.142768 2.457068 0.000000 10 H 2.157730 3.389869 4.280062 2.483389 0.000000 11 H 3.423672 3.896949 4.980554 4.315107 2.482871 12 H 3.896161 3.445148 4.352478 4.980947 4.277488 13 C 4.977049 3.843182 4.184781 5.940889 6.228622 14 H 5.791196 4.574045 4.726171 6.691861 7.166865 15 H 5.079179 4.154311 4.707421 6.110517 5.990865 16 Br 5.815547 4.752084 5.069811 6.756244 6.950516 17 C 4.331627 2.950290 2.587194 4.960613 6.240038 18 H 5.378246 4.000659 3.648154 6.025371 7.228991 19 H 4.476355 3.155228 2.646631 4.998438 6.438860 20 H 4.061062 2.749690 2.153555 4.532553 6.076797 11 12 13 14 15 11 H 0.000000 12 H 2.452723 0.000000 13 C 4.963342 2.605832 0.000000 14 H 5.968083 3.622584 1.089395 0.000000 15 H 4.398912 2.008331 1.085682 1.793648 0.000000 16 Br 5.581920 3.340074 1.982810 2.519149 2.535983 17 C 5.963269 4.216156 2.519136 2.631456 3.467219 18 H 6.739103 4.748367 2.576082 2.366829 3.642302 19 H 6.337396 4.725588 3.077773 2.976363 3.891703 20 H 6.135595 4.683095 3.389884 3.651871 4.307846 16 17 18 19 20 16 Br 0.000000 17 C 3.385845 0.000000 18 H 3.102635 1.091685 0.000000 19 H 4.327650 1.101585 1.768922 0.000000 20 H 3.861378 1.092190 1.776658 1.769792 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 -0.198210 -0.909033 0.479329 2 6 0 1.067533 -0.330313 0.223259 3 6 0 1.325857 1.048261 0.508263 4 6 0 2.572398 1.593353 0.270244 5 6 0 3.601350 0.785603 -0.240366 6 6 0 3.379433 -0.570696 -0.528311 7 6 0 2.130172 -1.121120 -0.316981 8 1 0 1.967793 -2.169290 -0.538977 9 1 0 4.185214 -1.182132 -0.920744 10 1 0 4.581701 1.217794 -0.420371 11 1 0 2.755878 2.643107 0.473777 12 1 0 0.532469 1.688630 0.875366 13 6 0 -1.281365 -0.159215 1.168350 14 1 0 -1.945227 -0.809938 1.736353 15 1 0 -0.974172 0.697935 1.759647 16 35 0 -2.332595 0.510692 -0.373622 17 6 0 -0.533448 -2.317271 0.105591 18 1 0 -1.613834 -2.472533 0.084737 19 1 0 -0.116217 -2.992220 0.869692 20 1 0 -0.115116 -2.612998 -0.858994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9747408 0.4964219 0.4300816 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 719.4702070253 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-13362/533289/Gau-23136.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999987 0.004012 0.000043 0.003269 Ang= 0.59 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) = -2920.41562742 A.U. after 12 cycles NFock= 12 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 -0.000524961 0.001702182 0.000279696 2 6 0.000025941 -0.001029593 -0.000669519 3 6 -0.000019925 -0.000144033 0.000602550 4 6 0.000239756 -0.000258093 -0.000217419 5 6 -0.000048823 0.000034684 0.000113120 6 6 -0.000166396 0.000248392 -0.000079473 7 6 0.000178018 0.000188841 0.000168653 8 1 -0.000088775 -0.000088495 0.000190646 9 1 -0.000007144 -0.000090639 -0.000011711 10 1 0.000028385 0.000031287 -0.000038670 11 1 0.000016320 0.000074988 -0.000021638 12 1 -0.000415237 -0.000099674 0.000481213 13 6 0.000631750 -0.000010667 -0.000622159 14 1 0.000045282 -0.000086264 0.000105872 15 1 0.000016519 0.000318509 -0.000583358 16 35 -0.000007481 -0.000517818 0.000306240 17 6 -0.000313589 -0.000609913 0.000341452 18 1 -0.000019955 0.000000008 0.000043514 19 1 0.000262898 0.000065448 -0.000098934 20 1 0.000167418 0.000270851 -0.000290076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702182 RMS 0.000375869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001231225 RMS 0.000324980 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 11 12 13 14 DE= -1.41D-04 DEPred=-1.59D-04 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 4.7107D+00 6.4023D-01 Trust test= 8.87D-01 RLast= 2.13D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00264 0.00620 0.01662 0.02014 0.02464 Eigenvalues --- 0.02487 0.02750 0.02849 0.02853 0.02854 Eigenvalues --- 0.02857 0.02861 0.02877 0.05142 0.05709 Eigenvalues --- 0.05968 0.07273 0.13140 0.14804 0.15847 Eigenvalues --- 0.15985 0.15999 0.16002 0.16006 0.16080 Eigenvalues --- 0.16156 0.16292 0.16769 0.17714 0.21973 Eigenvalues --- 0.22065 0.23343 0.24099 0.26733 0.30480 Eigenvalues --- 0.32007 0.32169 0.32237 0.32297 0.32749 Eigenvalues --- 0.32993 0.33147 0.33219 0.33249 0.34758 Eigenvalues --- 0.35041 0.39353 0.45784 0.50763 0.52597 Eigenvalues --- 0.56365 0.56684 0.58401 0.67869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-1.29124735D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.27653 0.84839 -0.79908 -0.70706 0.38122 Iteration 1 RMS(Cart)= 0.01432776 RMS(Int)= 0.00012114 Iteration 2 RMS(Cart)= 0.00011160 RMS(Int)= 0.00005883 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67421 0.00054 0.00137 -0.00061 0.00075 2.67496 R2 2.80941 0.00090 -0.00810 0.00688 -0.00122 2.80819 R3 5.10532 0.00017 -0.01719 0.01428 -0.00283 5.10249 R4 2.82525 -0.00021 -0.00206 0.00092 -0.00115 2.82410 R5 2.70464 0.00065 -0.00282 0.00222 -0.00061 2.70403 R6 2.70332 0.00037 -0.00297 0.00203 -0.00097 2.70235 R7 2.61004 -0.00019 0.00027 -0.00046 -0.00018 2.60986 R8 2.04781 -0.00039 0.00025 -0.00018 0.00007 2.04788 R9 2.65365 0.00006 -0.00095 0.00063 -0.00029 2.65336 R10 2.05022 -0.00005 -0.00087 0.00069 -0.00018 2.05004 R11 2.65351 -0.00002 -0.00064 0.00048 -0.00014 2.65336 R12 2.05301 -0.00004 -0.00067 0.00050 -0.00016 2.05285 R13 2.61048 -0.00007 0.00041 -0.00042 -0.00002 2.61046 R14 2.05028 -0.00006 -0.00096 0.00075 -0.00022 2.05006 R15 2.04781 -0.00011 -0.00025 0.00026 0.00001 2.04782 R16 2.05866 -0.00011 -0.00019 0.00005 -0.00014 2.05852 R17 2.05164 -0.00040 0.00005 0.00021 0.00026 2.05190 R18 3.74697 0.00021 0.00139 -0.00013 0.00117 3.74814 R19 2.06298 -0.00004 0.00008 -0.00001 0.00006 2.06305 R20 2.08169 0.00016 -0.00036 0.00102 0.00066 2.08236 R21 2.06394 -0.00024 -0.00114 0.00040 -0.00075 2.06320 A1 2.12854 0.00082 -0.00560 0.00385 -0.00182 2.12672 A2 2.02039 -0.00042 -0.00586 -0.00178 -0.00756 2.01283 A3 2.14186 0.00019 -0.00306 0.00408 0.00108 2.14294 A4 2.01259 -0.00101 0.00849 -0.00787 0.00066 2.01325 A5 1.81205 0.00015 0.00888 -0.00057 0.00830 1.82035 A6 2.11684 0.00123 -0.00863 0.00658 -0.00200 2.11484 A7 2.10212 -0.00063 0.00499 -0.00372 0.00132 2.10344 A8 2.06416 -0.00060 0.00361 -0.00289 0.00069 2.06485 A9 2.10449 0.00026 -0.00175 0.00154 -0.00013 2.10436 A10 2.09961 0.00023 -0.00338 0.00164 -0.00164 2.09797 A11 2.07823 -0.00050 0.00426 -0.00296 0.00141 2.07965 A12 2.09089 0.00004 -0.00045 0.00013 -0.00030 2.09060 A13 2.09690 -0.00002 0.00015 -0.00001 0.00013 2.09702 A14 2.09539 -0.00003 0.00030 -0.00012 0.00016 2.09555 A15 2.11107 -0.00003 0.00063 -0.00052 0.00015 2.11121 A16 2.08590 0.00002 -0.00022 0.00022 -0.00002 2.08588 A17 2.08620 0.00001 -0.00042 0.00030 -0.00014 2.08606 A18 2.09026 -0.00000 -0.00007 0.00014 0.00007 2.09033 A19 2.09571 -0.00002 -0.00044 0.00021 -0.00023 2.09548 A20 2.09719 0.00002 0.00051 -0.00036 0.00016 2.09735 A21 2.10514 0.00033 -0.00226 0.00160 -0.00053 2.10460 A22 2.09527 0.00000 -0.00019 0.00025 0.00028 2.09555 A23 2.08240 -0.00033 0.00175 -0.00176 0.00022 2.08261 A24 1.96532 0.00021 0.00921 -0.00664 0.00266 1.96798 A25 2.03137 0.00022 -0.00264 0.00209 -0.00050 2.03087 A26 1.93912 -0.00034 -0.00211 0.00090 -0.00107 1.93805 A27 1.85897 0.00083 -0.00151 0.00026 -0.00126 1.85772 A28 1.88264 -0.00058 0.00244 -0.00086 0.00147 1.88412 A29 1.93976 -0.00009 0.00043 -0.00054 -0.00006 1.93970 A30 1.89526 -0.00027 -0.00434 0.00136 -0.00301 1.89225 A31 1.97135 0.00058 0.00086 0.00264 0.00354 1.97489 A32 1.87648 0.00002 -0.00254 -0.00003 -0.00261 1.87387 A33 1.90041 -0.00018 0.00542 -0.00299 0.00255 1.90296 A34 1.87719 -0.00008 -0.00023 -0.00053 -0.00080 1.87640 D1 -0.10010 -0.00024 -0.02138 0.00403 -0.01741 -0.11751 D2 3.02928 -0.00023 -0.01710 0.00094 -0.01620 3.01308 D3 0.81764 -0.00020 -0.01861 -0.00086 -0.01937 0.79827 D4 -2.33616 -0.00019 -0.01433 -0.00395 -0.01816 -2.35433 D5 3.06401 -0.00025 -0.01428 0.00067 -0.01368 3.05033 D6 -0.08980 -0.00024 -0.01001 -0.00241 -0.01247 -0.10227 D7 -2.62289 -0.00045 -0.00228 -0.00793 -0.01014 -2.63303 D8 -0.35506 -0.00052 0.00175 -0.01121 -0.00954 -0.36459 D9 0.49775 -0.00042 -0.00897 -0.00467 -0.01360 0.48415 D10 2.76559 -0.00050 -0.00494 -0.00795 -0.01300 2.75258 D11 -2.82189 0.00007 0.01515 0.00517 0.02036 -2.80153 D12 1.40067 0.00027 0.02075 0.00468 0.02543 1.42610 D13 -0.67994 0.00019 0.02352 0.00278 0.02626 -0.65368 D14 0.34083 0.00004 0.02192 0.00189 0.02390 0.36473 D15 -1.71980 0.00024 0.02751 0.00140 0.02897 -1.69083 D16 2.48278 0.00016 0.03028 -0.00049 0.02980 2.51258 D17 -0.48953 -0.00022 0.01350 0.00571 0.01920 -0.47033 D18 -2.55016 -0.00002 0.01910 0.00522 0.02427 -2.52589 D19 1.65241 -0.00010 0.02187 0.00332 0.02510 1.67752 D20 3.12546 -0.00010 -0.00101 -0.00255 -0.00361 3.12185 D21 -0.06093 -0.00019 -0.01535 0.00339 -0.01200 -0.07293 D22 -0.00418 -0.00011 -0.00526 0.00047 -0.00480 -0.00898 D23 3.09261 -0.00020 -0.01960 0.00641 -0.01319 3.07942 D24 -3.10522 0.00005 0.00115 0.00206 0.00320 -3.10202 D25 0.00663 0.00008 -0.00407 0.00574 0.00163 0.00826 D26 0.02452 0.00008 0.00522 -0.00087 0.00436 0.02888 D27 3.13637 0.00010 0.00000 0.00282 0.00279 3.13916 D28 -0.01377 0.00006 0.00214 -0.00033 0.00179 -0.01198 D29 3.12426 0.00004 -0.00241 0.00234 -0.00010 3.12416 D30 -3.11111 0.00013 0.01650 -0.00631 0.01017 -3.10094 D31 0.02692 0.00012 0.01195 -0.00365 0.00828 0.03520 D32 0.01221 0.00003 0.00122 0.00059 0.00179 0.01401 D33 -3.13537 -0.00001 -0.00205 0.00166 -0.00040 -3.13578 D34 -3.12581 0.00005 0.00577 -0.00207 0.00368 -3.12214 D35 0.00978 0.00001 0.00250 -0.00100 0.00148 0.01127 D36 0.00806 -0.00007 -0.00121 -0.00101 -0.00223 0.00583 D37 -3.13967 -0.00008 -0.00027 -0.00179 -0.00207 3.14144 D38 -3.12754 -0.00003 0.00206 -0.00208 -0.00003 -3.12757 D39 0.00792 -0.00004 0.00300 -0.00286 0.00012 0.00804 D40 -0.02645 0.00000 -0.00204 0.00112 -0.00092 -0.02737 D41 -3.13851 -0.00002 0.00325 -0.00258 0.00064 -3.13788 D42 3.12129 0.00001 -0.00297 0.00190 -0.00107 3.12022 D43 0.00922 -0.00001 0.00232 -0.00180 0.00049 0.00971 Item Value Threshold Converged? Maximum Force 0.001231 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.055257 0.001800 NO RMS Displacement 0.014336 0.001200 NO Predicted change in Energy=-4.907804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251940 0.027285 0.049046 2 6 0 0.144233 0.021422 1.460459 3 6 0 0.917469 -0.880076 2.258524 4 6 0 0.819849 -0.859310 3.635991 5 6 0 -0.034319 0.063460 4.260798 6 6 0 -0.807476 0.958980 3.504646 7 6 0 -0.735800 0.931577 2.125386 8 1 0 -1.333002 1.628279 1.548951 9 1 0 -1.462727 1.665795 4.002595 10 1 0 -0.103615 0.079613 5.344784 11 1 0 1.397059 -1.556740 4.233726 12 1 0 1.550576 -1.621399 1.785240 13 6 0 1.269261 -0.788821 -0.663215 14 1 0 1.579610 -0.344522 -1.608150 15 1 0 2.128944 -1.104274 -0.079749 16 35 0 0.215536 -2.405277 -1.122260 17 6 0 -0.618071 0.871018 -0.825354 18 1 0 -0.626907 0.496491 -1.850780 19 1 0 -0.201180 1.890719 -0.851239 20 1 0 -1.645867 0.945401 -0.464631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415528 0.000000 3 C 2.479521 1.430909 0.000000 4 C 3.738281 2.442353 1.381078 0.000000 5 C 4.221623 2.806340 2.409411 1.404098 0.000000 6 C 3.732504 2.442021 2.812541 2.443689 1.404099 7 C 2.470741 1.430024 2.456239 2.812339 2.409499 8 H 2.706462 2.184501 3.443830 3.895973 3.389594 9 H 4.610352 3.427643 3.897252 3.423551 2.162057 10 H 5.307918 3.892660 3.389486 2.157391 1.086319 11 H 4.618655 3.427999 2.142266 1.084835 2.162088 12 H 2.723781 2.186811 1.083689 2.130733 3.388072 13 C 1.486030 2.536172 2.944256 4.323207 5.164456 14 H 2.155748 3.407431 3.959346 5.323840 6.100473 15 H 2.195486 2.752910 2.643002 3.947210 4.988352 16 Br 2.700119 3.544629 3.774739 5.039461 5.927429 17 C 1.494450 2.554968 3.864520 4.996524 5.182842 18 H 2.145196 3.432878 4.600697 5.834035 6.155490 19 H 2.118542 2.992913 4.312692 5.361007 5.431357 20 H 2.169902 2.786426 4.161566 5.113887 5.069969 6 7 8 9 10 6 C 0.000000 7 C 1.381394 0.000000 8 H 2.132811 1.083661 0.000000 9 H 1.084847 2.142758 2.457358 0.000000 10 H 2.157502 3.389694 4.279966 2.482867 0.000000 11 H 3.423504 3.896910 4.980522 4.314687 2.482766 12 H 3.895526 3.443966 4.351007 4.980191 4.277867 13 C 4.973802 3.841397 4.184235 5.937902 6.223747 14 H 5.791199 4.574805 4.726790 6.691611 7.166341 15 H 5.072226 4.148984 4.701551 6.102370 5.984269 16 Br 5.811458 4.752562 5.079657 6.756799 6.935359 17 C 4.335033 2.953708 2.592662 4.965300 6.241922 18 H 5.378391 4.001381 3.652080 6.027261 7.226601 19 H 4.495494 3.172706 2.666610 5.020139 6.456031 20 H 4.056877 2.745287 2.149121 4.528644 6.072680 11 12 13 14 15 11 H 0.000000 12 H 2.454146 0.000000 13 C 4.958433 2.601395 0.000000 14 H 5.969114 3.625790 1.089322 0.000000 15 H 4.398460 2.019929 1.085817 1.793042 0.000000 16 Br 5.550009 3.293988 1.983429 2.518631 2.537828 17 C 5.962302 4.210745 2.518606 2.630610 3.464650 18 H 6.733009 4.737882 2.580269 2.373792 3.646054 19 H 6.347930 4.728070 3.062268 2.956422 3.872294 20 H 6.131449 4.676284 3.397783 3.657218 4.312598 16 17 18 19 20 16 Br 0.000000 17 C 3.393695 0.000000 18 H 3.108168 1.091717 0.000000 19 H 4.324661 1.101935 1.767541 0.000000 20 H 3.889003 1.091796 1.777979 1.769241 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 -0.199229 -0.921123 0.469231 2 6 0 1.064653 -0.335522 0.217451 3 6 0 1.309820 1.046106 0.497627 4 6 0 2.554513 1.599099 0.268904 5 6 0 3.593353 0.796561 -0.229329 6 6 0 3.382859 -0.561709 -0.516190 7 6 0 2.135736 -1.120191 -0.313627 8 1 0 1.982172 -2.170012 -0.534115 9 1 0 4.195916 -1.168267 -0.900792 10 1 0 4.572151 1.234807 -0.402486 11 1 0 2.728374 2.651147 0.468489 12 1 0 0.505156 1.682875 0.846085 13 6 0 -1.281788 -0.180159 1.167318 14 1 0 -1.950949 -0.836099 1.722825 15 1 0 -0.973340 0.666131 1.773660 16 35 0 -2.325814 0.516390 -0.368526 17 6 0 -0.530249 -2.327242 0.086300 18 1 0 -1.610422 -2.479988 0.044564 19 1 0 -0.132383 -3.001990 0.861334 20 1 0 -0.091169 -2.627170 -0.867257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9683905 0.4990675 0.4310311 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 719.9401849880 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-13362/533289/Gau-23136.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.002819 0.000532 -0.000754 Ang= -0.34 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) = -2920.41568657 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 -0.000806788 0.002068382 0.000682648 2 6 -0.000018749 -0.001308822 -0.001091147 3 6 -0.000015060 -0.000271696 0.000653973 4 6 0.000274514 -0.000350356 -0.000286404 5 6 -0.000135219 0.000117224 0.000185418 6 6 -0.000100871 0.000246496 0.000010302 7 6 0.000031422 0.000313236 0.000094776 8 1 -0.000042644 -0.000024362 0.000189191 9 1 -0.000053250 -0.000023427 0.000003537 10 1 0.000034597 0.000042587 0.000022306 11 1 0.000026563 0.000007753 0.000017701 12 1 -0.000161543 0.000037233 0.000542326 13 6 0.000764074 -0.000519451 -0.000948715 14 1 -0.000065878 0.000103247 0.000126338 15 1 -0.000080579 0.000243659 -0.000482055 16 35 0.000114772 -0.000527290 0.000279381 17 6 -0.000040018 -0.000101785 0.000474931 18 1 -0.000079488 -0.000135332 0.000003410 19 1 0.000277376 0.000049005 -0.000192634 20 1 0.000076770 0.000033699 -0.000285281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068382 RMS 0.000458502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001481991 RMS 0.000351233 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= -5.91D-05 DEPred=-4.91D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 9.28D-02 DXNew= 4.7107D+00 2.7827D-01 Trust test= 1.21D+00 RLast= 9.28D-02 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00152 0.00598 0.01687 0.02065 0.02218 Eigenvalues --- 0.02481 0.02818 0.02849 0.02853 0.02853 Eigenvalues --- 0.02857 0.02871 0.02994 0.05160 0.05787 Eigenvalues --- 0.06321 0.07320 0.13101 0.14236 0.15806 Eigenvalues --- 0.15983 0.15997 0.16002 0.16014 0.16082 Eigenvalues --- 0.16154 0.16302 0.16704 0.18287 0.21978 Eigenvalues --- 0.22064 0.23274 0.24159 0.26662 0.30522 Eigenvalues --- 0.32021 0.32146 0.32237 0.32314 0.32755 Eigenvalues --- 0.33064 0.33128 0.33219 0.33250 0.34636 Eigenvalues --- 0.35476 0.39058 0.45774 0.50769 0.52639 Eigenvalues --- 0.56312 0.56796 0.58488 0.69576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-1.82361085D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.77737 0.15272 -0.17860 -0.38956 RFO-DIIS coefs: 0.19281 Iteration 1 RMS(Cart)= 0.03987158 RMS(Int)= 0.00088212 Iteration 2 RMS(Cart)= 0.00092785 RMS(Int)= 0.00003955 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00003955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67496 0.00036 0.00227 -0.00208 0.00019 2.67515 R2 2.80819 0.00112 -0.00638 0.00567 -0.00069 2.80750 R3 5.10249 0.00033 -0.01452 0.01496 0.00039 5.10287 R4 2.82410 -0.00022 -0.00356 0.00021 -0.00336 2.82075 R5 2.70403 0.00088 -0.00262 0.00202 -0.00060 2.70343 R6 2.70235 0.00057 -0.00339 0.00204 -0.00136 2.70099 R7 2.60986 -0.00011 -0.00026 -0.00037 -0.00062 2.60924 R8 2.04788 -0.00036 0.00022 -0.00008 0.00014 2.04802 R9 2.65336 0.00025 -0.00113 0.00108 -0.00004 2.65332 R10 2.05004 0.00002 -0.00080 0.00039 -0.00041 2.04963 R11 2.65336 0.00002 -0.00061 0.00041 -0.00020 2.65316 R12 2.05285 0.00002 -0.00067 0.00032 -0.00035 2.05250 R13 2.61046 0.00006 0.00010 0.00003 0.00011 2.61057 R14 2.05006 0.00002 -0.00092 0.00044 -0.00048 2.04959 R15 2.04782 -0.00009 -0.00014 -0.00002 -0.00016 2.04767 R16 2.05852 -0.00009 -0.00041 -0.00014 -0.00054 2.05798 R17 2.05190 -0.00039 0.00049 -0.00000 0.00049 2.05239 R18 3.74814 0.00004 0.00330 -0.00126 0.00210 3.75024 R19 2.06305 0.00004 0.00013 0.00029 0.00042 2.06347 R20 2.08236 0.00015 0.00124 0.00059 0.00184 2.08419 R21 2.06320 -0.00016 -0.00213 0.00009 -0.00204 2.06116 A1 2.12672 0.00092 -0.00647 0.00201 -0.00448 2.12223 A2 2.01283 -0.00036 -0.01874 -0.00430 -0.02305 1.98978 A3 2.14294 0.00018 0.00100 0.00371 0.00472 2.14767 A4 2.01325 -0.00109 0.00525 -0.00562 -0.00037 2.01288 A5 1.82035 0.00014 0.02100 0.00208 0.02319 1.84354 A6 2.11484 0.00148 -0.00819 0.00465 -0.00353 2.11132 A7 2.10344 -0.00084 0.00528 -0.00282 0.00247 2.10591 A8 2.06485 -0.00064 0.00293 -0.00188 0.00104 2.06589 A9 2.10436 0.00023 -0.00095 0.00077 -0.00022 2.10414 A10 2.09797 0.00032 -0.00494 0.00128 -0.00372 2.09425 A11 2.07965 -0.00056 0.00485 -0.00191 0.00287 2.08252 A12 2.09060 0.00008 -0.00083 0.00032 -0.00048 2.09011 A13 2.09702 -0.00003 0.00032 -0.00015 0.00015 2.09717 A14 2.09555 -0.00005 0.00049 -0.00016 0.00031 2.09587 A15 2.11121 -0.00003 0.00054 -0.00028 0.00027 2.11148 A16 2.08588 0.00002 -0.00011 0.00015 0.00003 2.08591 A17 2.08606 0.00001 -0.00046 0.00015 -0.00033 2.08573 A18 2.09033 0.00001 0.00014 -0.00007 0.00004 2.09038 A19 2.09548 -0.00000 -0.00071 0.00029 -0.00041 2.09508 A20 2.09735 -0.00001 0.00057 -0.00022 0.00036 2.09772 A21 2.10460 0.00035 -0.00206 0.00113 -0.00090 2.10370 A22 2.09555 -0.00000 0.00056 0.00033 0.00099 2.09653 A23 2.08261 -0.00035 0.00115 -0.00149 -0.00024 2.08237 A24 1.96798 -0.00005 0.01036 -0.00592 0.00449 1.97247 A25 2.03087 0.00016 -0.00203 -0.00021 -0.00220 2.02867 A26 1.93805 -0.00013 -0.00320 0.00062 -0.00251 1.93554 A27 1.85772 0.00094 -0.00333 0.00107 -0.00223 1.85549 A28 1.88412 -0.00063 0.00368 -0.00061 0.00306 1.88718 A29 1.93970 -0.00018 0.00025 -0.00265 -0.00244 1.93726 A30 1.89225 -0.00012 -0.00882 0.00226 -0.00660 1.88565 A31 1.97489 0.00039 0.00835 0.00176 0.01011 1.98500 A32 1.87387 0.00003 -0.00650 -0.00053 -0.00711 1.86676 A33 1.90296 -0.00016 0.00792 -0.00304 0.00487 1.90783 A34 1.87640 0.00004 -0.00223 0.00232 0.00011 1.87650 D1 -0.11751 -0.00011 -0.04096 -0.00007 -0.04103 -0.15854 D2 3.01308 -0.00016 -0.03704 -0.00548 -0.04253 2.97055 D3 0.79827 -0.00016 -0.04356 -0.00711 -0.05061 0.74766 D4 -2.35433 -0.00021 -0.03965 -0.01252 -0.05210 -2.40643 D5 3.05033 -0.00016 -0.03049 -0.00473 -0.03528 3.01505 D6 -0.10227 -0.00021 -0.02658 -0.01013 -0.03678 -0.13904 D7 -2.63303 -0.00042 -0.02238 -0.00852 -0.03092 -2.66395 D8 -0.36459 -0.00052 -0.01850 -0.01371 -0.03226 -0.39686 D9 0.48415 -0.00036 -0.03214 -0.00407 -0.03617 0.44797 D10 2.75258 -0.00045 -0.02825 -0.00926 -0.03752 2.71507 D11 -2.80153 0.00014 0.04859 0.01723 0.06578 -2.73575 D12 1.42610 0.00029 0.06184 0.01803 0.07979 1.50589 D13 -0.65368 0.00008 0.06543 0.01251 0.07789 -0.57579 D14 0.36473 0.00007 0.05853 0.01276 0.07126 0.43600 D15 -1.69083 0.00021 0.07178 0.01356 0.08527 -1.60556 D16 2.51258 0.00001 0.07537 0.00804 0.08337 2.59595 D17 -0.47033 -0.00008 0.04470 0.01657 0.06139 -0.40895 D18 -2.52589 0.00007 0.05795 0.01737 0.07540 -2.45050 D19 1.67752 -0.00014 0.06154 0.01185 0.07349 1.75101 D20 3.12185 -0.00009 -0.00898 -0.00253 -0.01155 3.11029 D21 -0.07293 -0.00010 -0.03161 0.00041 -0.03118 -0.10411 D22 -0.00898 -0.00004 -0.01285 0.00277 -0.01010 -0.01908 D23 3.07942 -0.00004 -0.03548 0.00570 -0.02972 3.04970 D24 -3.10202 0.00007 0.00742 0.00422 0.01164 -3.09038 D25 0.00826 0.00006 0.00311 0.00321 0.00630 0.01456 D26 0.02888 0.00004 0.01114 -0.00100 0.01016 0.03904 D27 3.13916 0.00002 0.00683 -0.00201 0.00481 -3.13921 D28 -0.01198 0.00001 0.00548 -0.00277 0.00269 -0.00930 D29 3.12416 0.00003 -0.00049 -0.00015 -0.00066 3.12349 D30 -3.10094 -0.00001 0.02810 -0.00577 0.02238 -3.07856 D31 0.03520 0.00002 0.02213 -0.00315 0.01902 0.05422 D32 0.01401 0.00002 0.00395 0.00102 0.00497 0.01898 D33 -3.13578 0.00002 -0.00213 0.00279 0.00066 -3.13512 D34 -3.12214 0.00000 0.00991 -0.00160 0.00832 -3.11382 D35 0.01127 0.00000 0.00383 0.00017 0.00401 0.01527 D36 0.00583 -0.00003 -0.00563 0.00073 -0.00490 0.00093 D37 3.14144 -0.00004 -0.00487 0.00017 -0.00471 3.13673 D38 -3.12757 -0.00003 0.00045 -0.00104 -0.00059 -3.12816 D39 0.00804 -0.00004 0.00120 -0.00160 -0.00040 0.00764 D40 -0.02737 -0.00001 -0.00208 -0.00072 -0.00281 -0.03017 D41 -3.13788 -0.00000 0.00224 0.00024 0.00247 -3.13540 D42 3.12022 0.00000 -0.00283 -0.00017 -0.00300 3.11722 D43 0.00971 0.00001 0.00149 0.00080 0.00228 0.01198 Item Value Threshold Converged? Maximum Force 0.001482 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.153147 0.001800 NO RMS Displacement 0.039954 0.001200 NO Predicted change in Energy=-9.163479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245553 0.033320 0.048621 2 6 0 0.133260 0.021182 1.459737 3 6 0 0.891624 -0.898532 2.250690 4 6 0 0.803348 -0.878379 3.628469 5 6 0 -0.029034 0.059737 4.259745 6 6 0 -0.794055 0.967207 3.509790 7 6 0 -0.731751 0.940647 2.129998 8 1 0 -1.320888 1.648209 1.558669 9 1 0 -1.435420 1.682500 4.013131 10 1 0 -0.090874 0.076085 5.343995 11 1 0 1.368319 -1.589660 4.221161 12 1 0 1.489808 -1.662777 1.768352 13 6 0 1.287534 -0.757143 -0.656109 14 1 0 1.574134 -0.325555 -1.614017 15 1 0 2.164438 -1.023232 -0.073188 16 35 0 0.292837 -2.423571 -1.070844 17 6 0 -0.633400 0.859089 -0.830937 18 1 0 -0.678637 0.443665 -1.839754 19 1 0 -0.184822 1.863032 -0.916283 20 1 0 -1.646459 0.983796 -0.446459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415630 0.000000 3 C 2.476866 1.430593 0.000000 4 C 3.735993 2.441644 1.380751 0.000000 5 C 4.220150 2.804972 2.408774 1.404076 0.000000 6 C 3.732643 2.440818 2.812086 2.443761 1.403991 7 C 2.471943 1.429304 2.456114 2.812615 2.409488 8 H 2.709586 2.184388 3.443834 3.896165 3.389386 9 H 4.611161 3.426449 3.896545 3.423178 2.161504 10 H 5.306223 3.891106 3.388764 2.157236 1.086135 11 H 4.615709 3.427193 2.141881 1.084619 2.162082 12 H 2.717056 2.184305 1.083764 2.132263 3.388359 13 C 1.485664 2.532774 2.937041 4.313553 5.154247 14 H 2.158305 3.412376 3.966117 5.327606 6.100793 15 H 2.193914 2.750699 2.652548 3.946621 4.975786 16 Br 2.700324 3.522233 3.703631 4.973106 5.889448 17 C 1.492674 2.556764 3.861522 4.996933 5.188378 18 H 2.142071 3.424078 4.582460 5.817692 6.145996 19 H 2.112844 3.023088 4.337590 5.398758 5.483376 20 H 2.174447 2.779858 4.154472 5.106299 5.061452 6 7 8 9 10 6 C 0.000000 7 C 1.381453 0.000000 8 H 2.132648 1.083579 0.000000 9 H 1.084595 2.142821 2.457371 0.000000 10 H 2.157051 3.389390 4.279392 2.481849 0.000000 11 H 3.423373 3.896886 4.980412 4.314078 2.482883 12 H 3.894285 3.441502 4.348174 4.978642 4.278718 13 C 4.965995 3.836978 4.182682 5.930273 6.212529 14 H 5.790764 4.575809 4.726821 6.689880 7.165717 15 H 5.054924 4.135065 4.684768 6.080951 5.969992 16 Br 5.801803 4.755328 5.108605 6.759696 6.895338 17 C 4.345044 2.963691 2.608748 4.978577 6.247977 18 H 5.376340 4.001093 3.662334 6.030231 7.217120 19 H 4.556730 3.229513 2.731700 5.088783 6.510998 20 H 4.047070 2.734353 2.137283 4.518923 6.064086 11 12 13 14 15 11 H 0.000000 12 H 2.456905 0.000000 13 C 4.948472 2.595977 0.000000 14 H 5.974080 3.638089 1.089034 0.000000 15 H 4.404098 2.062865 1.086076 1.791470 0.000000 16 Br 5.464192 3.173733 1.984543 2.517624 2.541487 17 C 5.960449 4.198110 2.516498 2.624844 3.456185 18 H 6.712610 4.707194 2.590132 2.391158 3.654533 19 H 6.381745 4.737403 3.016760 2.893212 3.815803 20 H 6.123581 4.663251 3.418061 3.667399 4.323243 16 17 18 19 20 16 Br 0.000000 17 C 3.419258 0.000000 18 H 3.123464 1.091941 0.000000 19 H 4.315902 1.102908 1.763874 0.000000 20 H 3.969997 1.090717 1.780363 1.769229 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 -0.199624 -0.955247 0.441379 2 6 0 1.056590 -0.348920 0.199919 3 6 0 1.267018 1.040531 0.467764 4 6 0 2.505943 1.614980 0.263931 5 6 0 3.571645 0.827004 -0.199539 6 6 0 3.392665 -0.536566 -0.482087 7 6 0 2.151604 -1.116736 -0.304377 8 1 0 2.023222 -2.171019 -0.519198 9 1 0 4.225401 -1.129972 -0.843703 10 1 0 4.546096 1.281603 -0.352753 11 1 0 2.653946 2.672668 0.453108 12 1 0 0.434977 1.666278 0.768917 13 6 0 -1.284156 -0.238956 1.161043 14 1 0 -1.965941 -0.910461 1.680896 15 1 0 -0.973916 0.575778 1.808746 16 35 0 -2.308399 0.532225 -0.353756 17 6 0 -0.519277 -2.355538 0.035077 18 1 0 -1.596984 -2.495933 -0.070613 19 1 0 -0.184542 -3.029888 0.841062 20 1 0 -0.022732 -2.670244 -0.883654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9495854 0.5061176 0.4332921 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 721.0494761012 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-13362/533289/Gau-23136.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999967 -0.007653 0.001433 -0.002145 Ang= -0.93 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) = -2920.41577356 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -0.001344077 0.002240509 0.001047201 2 6 -0.000113683 -0.001498295 -0.001355629 3 6 -0.000098177 -0.000478176 0.000684687 4 6 0.000254194 -0.000374246 -0.000365223 5 6 -0.000280056 0.000289158 0.000222656 6 6 0.000117832 0.000068322 0.000216179 7 6 -0.000209818 0.000473662 -0.000055694 8 1 0.000028891 0.000110891 0.000067228 9 1 -0.000136950 0.000136647 0.000037052 10 1 0.000030879 0.000034517 0.000150318 11 1 0.000038453 -0.000146351 0.000113609 12 1 0.000500406 0.000360866 0.000534319 13 6 0.000848322 -0.001407168 -0.001362836 14 1 -0.000281060 0.000448866 0.000064668 15 1 -0.000262976 -0.000030040 -0.000086945 16 35 0.000374576 -0.000512186 0.000048938 17 6 0.000679326 0.001248856 0.000693193 18 1 -0.000191830 -0.000416877 -0.000143034 19 1 0.000194332 -0.000080179 -0.000406863 20 1 -0.000148582 -0.000468776 -0.000103823 ------------------------------------------------------------------- Cartesian Forces: Max 0.002240509 RMS 0.000617990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001809350 RMS 0.000399590 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= -8.70D-05 DEPred=-9.16D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 4.7107D+00 8.0440D-01 Trust test= 9.49D-01 RLast= 2.68D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00601 0.01762 0.02086 0.02231 Eigenvalues --- 0.02484 0.02833 0.02849 0.02853 0.02854 Eigenvalues --- 0.02857 0.02871 0.03100 0.05133 0.05822 Eigenvalues --- 0.06546 0.07422 0.13218 0.14126 0.15793 Eigenvalues --- 0.15978 0.15996 0.16002 0.16010 0.16087 Eigenvalues --- 0.16148 0.16302 0.16671 0.18829 0.21982 Eigenvalues --- 0.22068 0.23310 0.24219 0.26211 0.30553 Eigenvalues --- 0.32029 0.32158 0.32243 0.32334 0.32757 Eigenvalues --- 0.33074 0.33127 0.33219 0.33250 0.34629 Eigenvalues --- 0.35764 0.38985 0.45839 0.50775 0.52696 Eigenvalues --- 0.56285 0.56842 0.58543 0.69867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-5.73334538D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09175 -2.00000 2.02259 -0.40930 0.25983 RFO-DIIS coefs: 0.19519 -0.16005 Iteration 1 RMS(Cart)= 0.00786441 RMS(Int)= 0.00007491 Iteration 2 RMS(Cart)= 0.00006658 RMS(Int)= 0.00004295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67515 0.00025 -0.00139 0.00034 -0.00104 2.67411 R2 2.80750 0.00131 0.00346 0.00115 0.00460 2.81210 R3 5.10287 0.00074 0.00719 0.00747 0.01473 5.11760 R4 2.82075 -0.00018 0.00234 -0.00262 -0.00028 2.82047 R5 2.70343 0.00116 0.00154 0.00038 0.00192 2.70535 R6 2.70099 0.00078 0.00206 -0.00006 0.00202 2.70301 R7 2.60924 0.00008 0.00034 -0.00073 -0.00040 2.60884 R8 2.04802 -0.00022 0.00000 -0.00040 -0.00040 2.04762 R9 2.65332 0.00051 0.00077 0.00027 0.00102 2.65435 R10 2.04963 0.00018 0.00053 -0.00044 0.00009 2.04972 R11 2.65316 0.00002 0.00044 -0.00040 0.00003 2.65319 R12 2.05250 0.00015 0.00043 -0.00034 0.00009 2.05259 R13 2.61057 0.00029 0.00009 0.00010 0.00020 2.61077 R14 2.04959 0.00019 0.00062 -0.00052 0.00010 2.04969 R15 2.04767 0.00002 0.00003 -0.00029 -0.00026 2.04740 R16 2.05798 0.00005 0.00027 -0.00044 -0.00017 2.05781 R17 2.05239 -0.00025 -0.00021 -0.00025 -0.00045 2.05193 R18 3.75024 -0.00033 -0.00284 0.00149 -0.00143 3.74881 R19 2.06347 0.00030 -0.00002 0.00076 0.00074 2.06421 R20 2.08419 0.00004 -0.00096 0.00069 -0.00027 2.08392 R21 2.06116 0.00005 0.00139 -0.00162 -0.00023 2.06093 A1 2.12223 0.00092 0.00304 -0.00142 0.00161 2.12385 A2 1.98978 -0.00004 0.01281 -0.01694 -0.00409 1.98569 A3 2.14767 -0.00005 -0.00082 0.00380 0.00297 2.15063 A4 2.01288 -0.00087 -0.00205 -0.00243 -0.00447 2.00841 A5 1.84354 0.00015 -0.01426 0.01690 0.00249 1.84602 A6 2.11132 0.00181 0.00445 0.00025 0.00466 2.11598 A7 2.10591 -0.00122 -0.00287 0.00012 -0.00279 2.10312 A8 2.06589 -0.00059 -0.00157 -0.00040 -0.00195 2.06394 A9 2.10414 0.00012 0.00049 0.00011 0.00063 2.10477 A10 2.09425 0.00044 0.00300 -0.00136 0.00166 2.09592 A11 2.08252 -0.00054 -0.00261 0.00063 -0.00194 2.08058 A12 2.09011 0.00015 0.00051 0.00007 0.00056 2.09067 A13 2.09717 -0.00005 -0.00018 -0.00008 -0.00024 2.09693 A14 2.09587 -0.00010 -0.00032 -0.00000 -0.00030 2.09556 A15 2.11148 -0.00004 -0.00032 0.00004 -0.00029 2.11118 A16 2.08591 0.00002 0.00006 0.00002 0.00009 2.08600 A17 2.08573 0.00002 0.00029 -0.00008 0.00022 2.08596 A18 2.09038 0.00006 -0.00004 -0.00020 -0.00021 2.09016 A19 2.09508 0.00003 0.00045 -0.00014 0.00030 2.09538 A20 2.09772 -0.00009 -0.00042 0.00034 -0.00009 2.09762 A21 2.10370 0.00031 0.00114 0.00024 0.00134 2.10504 A22 2.09653 -0.00007 -0.00029 0.00048 0.00006 2.09659 A23 2.08237 -0.00025 -0.00048 -0.00080 -0.00140 2.08097 A24 1.97247 -0.00055 -0.00618 0.00239 -0.00386 1.96861 A25 2.02867 -0.00005 0.00087 -0.00215 -0.00135 2.02732 A26 1.93554 0.00035 0.00303 -0.00281 0.00013 1.93567 A27 1.85549 0.00086 0.00227 -0.00119 0.00107 1.85656 A28 1.88718 -0.00062 -0.00308 0.00170 -0.00140 1.88577 A29 1.93726 -0.00033 -0.00024 -0.00362 -0.00382 1.93344 A30 1.88565 0.00030 0.00579 -0.00317 0.00264 1.88829 A31 1.98500 -0.00017 -0.00583 0.00722 0.00139 1.98639 A32 1.86676 -0.00000 0.00441 -0.00531 -0.00082 1.86595 A33 1.90783 -0.00003 -0.00520 0.00211 -0.00307 1.90475 A34 1.87650 0.00028 0.00182 0.00209 0.00388 1.88038 D1 -0.15854 0.00027 0.03146 -0.02268 0.00881 -0.14973 D2 2.97055 0.00009 0.02812 -0.02593 0.00220 2.97275 D3 0.74766 0.00004 0.03375 -0.03208 0.00163 0.74929 D4 -2.40643 -0.00015 0.03040 -0.03533 -0.00498 -2.41141 D5 3.01505 0.00018 0.02476 -0.02077 0.00404 3.01909 D6 -0.13904 -0.00001 0.02142 -0.02402 -0.00257 -0.14162 D7 -2.66395 -0.00024 0.01674 -0.02383 -0.00708 -2.67103 D8 -0.39686 -0.00031 0.01561 -0.02767 -0.01200 -0.40886 D9 0.44797 -0.00014 0.02300 -0.02549 -0.00256 0.44542 D10 2.71507 -0.00022 0.02187 -0.02933 -0.00747 2.70759 D11 -2.73575 0.00023 -0.03201 0.05438 0.02239 -2.71336 D12 1.50589 0.00024 -0.04085 0.06472 0.02395 1.52983 D13 -0.57579 -0.00020 -0.04345 0.05979 0.01637 -0.55942 D14 0.43600 0.00012 -0.03839 0.05616 0.01782 0.45381 D15 -1.60556 0.00012 -0.04722 0.06651 0.01937 -1.58618 D16 2.59595 -0.00032 -0.04983 0.06158 0.01180 2.60775 D17 -0.40895 0.00030 -0.02941 0.05140 0.02187 -0.38708 D18 -2.45050 0.00030 -0.03824 0.06174 0.02343 -2.42707 D19 1.75101 -0.00014 -0.04085 0.05681 0.01585 1.76686 D20 3.11029 -0.00005 0.00600 -0.00874 -0.00272 3.10757 D21 -0.10411 0.00017 0.02175 -0.01869 0.00304 -0.10107 D22 -0.01908 0.00014 0.00931 -0.00556 0.00376 -0.01533 D23 3.04970 0.00036 0.02506 -0.01552 0.00951 3.05922 D24 -3.09038 0.00007 -0.00490 0.00850 0.00357 -3.08681 D25 0.01456 0.00003 -0.00246 0.00589 0.00344 0.01800 D26 0.03904 -0.00009 -0.00814 0.00534 -0.00280 0.03624 D27 -3.13921 -0.00013 -0.00569 0.00273 -0.00293 3.14104 D28 -0.00930 -0.00008 -0.00386 0.00170 -0.00215 -0.01144 D29 3.12349 0.00001 0.00019 -0.00036 -0.00015 3.12334 D30 -3.07856 -0.00033 -0.01964 0.01167 -0.00800 -3.08657 D31 0.05422 -0.00025 -0.01559 0.00961 -0.00601 0.04822 D32 0.01898 -0.00002 -0.00302 0.00257 -0.00044 0.01854 D33 -3.13512 0.00006 0.00139 0.00022 0.00162 -3.13350 D34 -3.11382 -0.00011 -0.00706 0.00463 -0.00244 -3.11625 D35 0.01527 -0.00002 -0.00266 0.00228 -0.00037 0.01490 D36 0.00093 0.00006 0.00416 -0.00280 0.00137 0.00230 D37 3.13673 0.00005 0.00387 -0.00286 0.00101 3.13775 D38 -3.12816 -0.00002 -0.00024 -0.00045 -0.00069 -3.12885 D39 0.00764 -0.00003 -0.00054 -0.00051 -0.00105 0.00659 D40 -0.03017 -0.00001 0.00154 -0.00125 0.00028 -0.02990 D41 -3.13540 0.00002 -0.00094 0.00131 0.00038 -3.13503 D42 3.11722 0.00000 0.00183 -0.00119 0.00064 3.11785 D43 0.01198 0.00004 -0.00065 0.00137 0.00074 0.01272 Item Value Threshold Converged? Maximum Force 0.001809 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.033272 0.001800 NO RMS Displacement 0.007858 0.001200 NO Predicted change in Energy=-1.528964D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245356 0.035365 0.049797 2 6 0 0.132437 0.017301 1.460247 3 6 0 0.892147 -0.900342 2.254149 4 6 0 0.801792 -0.879650 3.631572 5 6 0 -0.032030 0.058479 4.262134 6 6 0 -0.796023 0.965829 3.510956 7 6 0 -0.732500 0.938037 2.131137 8 1 0 -1.320949 1.646145 1.560041 9 1 0 -1.437774 1.681744 4.013034 10 1 0 -0.094031 0.075872 5.346408 11 1 0 1.367704 -1.589389 4.225303 12 1 0 1.497772 -1.660638 1.775344 13 6 0 1.285008 -0.756981 -0.661362 14 1 0 1.564883 -0.321981 -1.619616 15 1 0 2.165703 -1.019488 -0.082998 16 35 0 0.299133 -2.428597 -1.072652 17 6 0 -0.631220 0.862923 -0.830202 18 1 0 -0.689183 0.433952 -1.833106 19 1 0 -0.171896 1.860100 -0.933890 20 1 0 -1.640815 1.000939 -0.441529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415079 0.000000 3 C 2.480535 1.431610 0.000000 4 C 3.738448 2.442787 1.380539 0.000000 5 C 4.221524 2.807012 2.409449 1.404619 0.000000 6 C 3.732273 2.442775 2.812841 2.444045 1.404008 7 C 2.470425 1.430372 2.456471 2.812356 2.409446 8 H 2.707169 2.185275 3.444442 3.895756 3.388703 9 H 4.609853 3.428215 3.897355 3.423728 2.161748 10 H 5.307628 3.893195 3.389337 2.157819 1.086184 11 H 4.618911 3.428246 2.141585 1.084667 2.162425 12 H 2.724424 2.186071 1.083552 2.130707 3.388183 13 C 1.488098 2.535579 2.945352 4.321786 5.161432 14 H 2.157727 3.413587 3.974057 5.335568 6.106543 15 H 2.195013 2.755124 2.664282 3.959525 4.987206 16 Br 2.708116 3.525022 3.708751 4.978115 5.895351 17 C 1.492527 2.558204 3.865614 4.999752 5.190188 18 H 2.139523 3.419771 4.581113 5.814746 6.142051 19 H 2.114567 3.036515 4.349232 5.412739 5.501279 20 H 2.175172 2.780057 4.159020 5.108140 5.059730 6 7 8 9 10 6 C 0.000000 7 C 1.381560 0.000000 8 H 2.131771 1.083439 0.000000 9 H 1.084648 2.142906 2.456032 0.000000 10 H 2.157244 3.389534 4.278746 2.482410 0.000000 11 H 3.423616 3.896700 4.980077 4.314635 2.483272 12 H 3.895147 3.442937 4.350444 4.979579 4.278061 13 C 4.970614 3.839464 4.183379 5.933878 6.220024 14 H 5.792677 4.575343 4.723533 6.690113 7.171874 15 H 5.062590 4.139309 4.686355 6.087625 5.982029 16 Br 5.807836 4.760542 5.114613 6.765793 6.901542 17 C 4.345504 2.964023 2.608146 4.977744 6.249683 18 H 5.371528 3.996399 3.658140 6.024511 7.213034 19 H 4.576671 3.249442 2.754232 5.109434 6.529294 20 H 4.041911 2.729030 2.127178 4.510859 6.062054 11 12 13 14 15 11 H 0.000000 12 H 2.454443 0.000000 13 C 4.957745 2.607566 0.000000 14 H 5.984002 3.649967 1.088947 0.000000 15 H 4.418489 2.076209 1.085835 1.791283 0.000000 16 Br 5.469409 3.183957 1.983786 2.517762 2.539505 17 C 5.963863 4.205929 2.514861 2.617258 3.453196 18 H 6.710366 4.710732 2.586259 2.387012 3.650443 19 H 6.394264 4.745876 3.007649 2.871950 3.805313 20 H 6.127014 4.674318 3.420387 3.662582 4.324378 16 17 18 19 20 16 Br 0.000000 17 C 3.429059 0.000000 18 H 3.122378 1.092334 0.000000 19 H 4.316717 1.102765 1.763540 0.000000 20 H 3.990417 1.090595 1.778642 1.771525 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 -0.196086 -0.959313 0.439729 2 6 0 1.056693 -0.347462 0.197591 3 6 0 1.269096 1.042047 0.468991 4 6 0 2.507916 1.616347 0.265544 5 6 0 3.574307 0.828878 -0.198847 6 6 0 3.395525 -0.534586 -0.482117 7 6 0 2.154034 -1.114524 -0.305820 8 1 0 2.027145 -2.168741 -0.521151 9 1 0 4.228359 -1.128126 -0.843446 10 1 0 4.549069 1.283554 -0.350190 11 1 0 2.656362 2.673533 0.457436 12 1 0 0.440379 1.668048 0.777921 13 6 0 -1.288341 -0.247013 1.156697 14 1 0 -1.968259 -0.925134 1.670184 15 1 0 -0.982298 0.563745 1.810950 16 35 0 -2.311664 0.534145 -0.352612 17 6 0 -0.513947 -2.360139 0.034404 18 1 0 -1.591048 -2.492579 -0.090115 19 1 0 -0.199961 -3.033893 0.848996 20 1 0 -0.006700 -2.680885 -0.876211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9460006 0.5051517 0.4322695 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 720.4959510279 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-13362/533289/Gau-23136.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000894 0.000063 -0.000225 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) = -2920.41584394 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 -0.000615602 0.000946384 0.000389345 2 6 -0.000169657 -0.000623979 -0.000514036 3 6 -0.000110093 -0.000190183 0.000085161 4 6 0.000058424 -0.000082748 -0.000163445 5 6 -0.000165542 0.000184990 0.000001492 6 6 0.000187982 -0.000114561 0.000155847 7 6 -0.000080267 0.000153258 -0.000072925 8 1 -0.000014646 0.000085558 -0.000042719 9 1 -0.000089467 0.000122228 0.000025723 10 1 0.000005956 -0.000006130 0.000115788 11 1 0.000037054 -0.000112442 0.000083101 12 1 0.000358016 0.000168559 0.000115073 13 6 0.000285231 -0.000697272 -0.000546922 14 1 -0.000141720 0.000282920 -0.000011339 15 1 -0.000073980 -0.000068243 0.000122163 16 35 0.000257202 -0.000326602 0.000073933 17 6 0.000251739 0.000775974 0.000541651 18 1 -0.000088884 -0.000267910 -0.000116892 19 1 0.000159043 -0.000054689 -0.000272471 20 1 -0.000050788 -0.000175112 0.000031472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946384 RMS 0.000287726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472963 RMS 0.000153407 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 12 13 14 15 16 17 DE= -7.04D-05 DEPred=-1.53D-05 R= 4.60D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 4.7107D+00 2.0220D-01 Trust test= 4.60D+00 RLast= 6.74D-02 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00077 0.00615 0.01749 0.01985 0.02265 Eigenvalues --- 0.02433 0.02548 0.02849 0.02853 0.02854 Eigenvalues --- 0.02858 0.02867 0.02873 0.05054 0.05410 Eigenvalues --- 0.05820 0.07250 0.13096 0.13873 0.15662 Eigenvalues --- 0.15890 0.15987 0.16002 0.16007 0.16014 Eigenvalues --- 0.16102 0.16200 0.16353 0.17058 0.21971 Eigenvalues --- 0.22064 0.23291 0.23987 0.26542 0.30503 Eigenvalues --- 0.31992 0.32150 0.32207 0.32266 0.32750 Eigenvalues --- 0.33022 0.33182 0.33219 0.33250 0.34292 Eigenvalues --- 0.35408 0.39027 0.45183 0.50768 0.52221 Eigenvalues --- 0.56379 0.56522 0.58146 0.67840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.38700741D-04. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.47710 -0.52290 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04212157 RMS(Int)= 0.00201155 Iteration 2 RMS(Cart)= 0.00203710 RMS(Int)= 0.00010209 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00010205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67411 -0.00021 -0.00198 -0.00104 -0.00303 2.67108 R2 2.81210 0.00047 0.00884 -0.00223 0.00666 2.81876 R3 5.11760 0.00042 0.02965 -0.00401 0.02537 5.14296 R4 2.82047 -0.00011 -0.00231 -0.00131 -0.00362 2.81685 R5 2.70535 0.00030 0.00353 -0.00105 0.00249 2.70784 R6 2.70301 0.00022 0.00333 -0.00096 0.00238 2.70539 R7 2.60884 0.00006 -0.00113 0.00020 -0.00092 2.60792 R8 2.04762 0.00003 -0.00073 0.00063 -0.00010 2.04752 R9 2.65435 0.00024 0.00203 0.00003 0.00205 2.65640 R10 2.04972 0.00014 -0.00003 0.00017 0.00014 2.04986 R11 2.65319 -0.00005 -0.00004 -0.00023 -0.00028 2.65291 R12 2.05259 0.00012 0.00000 0.00010 0.00011 2.05270 R13 2.61077 0.00016 0.00046 0.00042 0.00088 2.61165 R14 2.04969 0.00015 -0.00005 0.00017 0.00012 2.04981 R15 2.04740 0.00009 -0.00061 0.00029 -0.00032 2.04708 R16 2.05781 0.00009 -0.00062 0.00017 -0.00045 2.05736 R17 2.05193 0.00002 -0.00065 0.00065 0.00000 2.05193 R18 3.74881 -0.00017 -0.00176 -0.00079 -0.00221 3.74660 R19 2.06421 0.00022 0.00171 0.00075 0.00246 2.06667 R20 2.08392 0.00004 0.00042 0.00028 0.00070 2.08463 R21 2.06093 0.00004 -0.00153 -0.00065 -0.00218 2.05874 A1 2.12385 0.00011 0.00088 -0.00362 -0.00285 2.12100 A2 1.98569 -0.00022 -0.02024 -0.00836 -0.02853 1.95716 A3 2.15063 -0.00002 0.00840 0.00050 0.00885 2.15948 A4 2.00841 -0.00009 -0.00913 0.00309 -0.00590 2.00251 A5 1.84602 0.00032 0.01710 0.00867 0.02586 1.87188 A6 2.11598 0.00036 0.00748 -0.00468 0.00274 2.11872 A7 2.10312 -0.00030 -0.00430 0.00281 -0.00154 2.10157 A8 2.06394 -0.00007 -0.00336 0.00185 -0.00153 2.06240 A9 2.10477 -0.00003 0.00115 -0.00083 0.00031 2.10509 A10 2.09592 0.00016 0.00138 -0.00124 0.00011 2.09602 A11 2.08058 -0.00012 -0.00238 0.00207 -0.00034 2.08023 A12 2.09067 0.00005 0.00086 -0.00021 0.00066 2.09133 A13 2.09693 -0.00001 -0.00040 0.00012 -0.00028 2.09665 A14 2.09556 -0.00004 -0.00044 0.00008 -0.00037 2.09519 A15 2.11118 -0.00001 -0.00045 0.00028 -0.00018 2.11100 A16 2.08600 -0.00001 0.00019 -0.00032 -0.00012 2.08588 A17 2.08596 0.00002 0.00027 0.00004 0.00031 2.08627 A18 2.09016 0.00003 -0.00040 0.00019 -0.00021 2.08995 A19 2.09538 0.00003 0.00039 0.00012 0.00051 2.09589 A20 2.09762 -0.00006 0.00001 -0.00031 -0.00030 2.09732 A21 2.10504 0.00002 0.00221 -0.00129 0.00092 2.10597 A22 2.09659 -0.00001 0.00063 0.00026 0.00088 2.09748 A23 2.08097 -0.00001 -0.00293 0.00103 -0.00191 2.07906 A24 1.96861 -0.00029 -0.00537 0.00205 -0.00325 1.96536 A25 2.02732 -0.00015 -0.00385 -0.00176 -0.00565 2.02167 A26 1.93567 0.00026 -0.00104 0.00117 0.00008 1.93575 A27 1.85656 0.00044 0.00098 0.00036 0.00160 1.85816 A28 1.88577 -0.00033 -0.00120 -0.00115 -0.00239 1.88338 A29 1.93344 -0.00021 -0.00891 -0.00172 -0.01066 1.92279 A30 1.88829 0.00014 0.00184 -0.00258 -0.00084 1.88745 A31 1.98639 -0.00012 0.00806 0.00283 0.01086 1.99725 A32 1.86595 -0.00000 -0.00535 -0.00222 -0.00767 1.85828 A33 1.90475 0.00005 -0.00360 0.00210 -0.00147 1.90329 A34 1.88038 0.00016 0.00781 0.00130 0.00902 1.88940 D1 -0.14973 0.00022 -0.00384 0.00826 0.00450 -0.14523 D2 2.97275 0.00014 -0.01784 0.00714 -0.01065 2.96210 D3 0.74929 -0.00005 -0.02321 0.00525 -0.01792 0.73137 D4 -2.41141 -0.00013 -0.03721 0.00413 -0.03307 -2.44448 D5 3.01909 0.00018 -0.01037 0.00980 -0.00066 3.01843 D6 -0.14162 0.00009 -0.02438 0.00868 -0.01580 -0.15742 D7 -2.67103 -0.00008 -0.03033 -0.00797 -0.03846 -2.70949 D8 -0.40886 -0.00013 -0.04087 -0.00591 -0.04683 -0.45568 D9 0.44542 -0.00004 -0.02403 -0.00942 -0.03353 0.41189 D10 2.70759 -0.00009 -0.03457 -0.00737 -0.04189 2.66570 D11 -2.71336 0.00014 0.07918 0.03664 0.11573 -2.59763 D12 1.52983 0.00018 0.08962 0.04182 0.13132 1.66115 D13 -0.55942 -0.00005 0.07347 0.04019 0.11351 -0.44591 D14 0.45381 0.00010 0.07290 0.03818 0.11087 0.56468 D15 -1.58618 0.00014 0.08334 0.04336 0.12645 -1.45973 D16 2.60775 -0.00009 0.06719 0.04173 0.10865 2.71640 D17 -0.38708 0.00015 0.07584 0.03419 0.11041 -0.27666 D18 -2.42707 0.00018 0.08628 0.03937 0.12600 -2.30107 D19 1.76686 -0.00004 0.07013 0.03774 0.10819 1.87505 D20 3.10757 -0.00000 -0.01148 -0.00197 -0.01348 3.09409 D21 -0.10107 0.00013 -0.01022 -0.00189 -0.01212 -0.11319 D22 -0.01533 0.00008 0.00223 -0.00088 0.00134 -0.01399 D23 3.05922 0.00022 0.00349 -0.00080 0.00270 3.06191 D24 -3.08681 0.00002 0.01322 0.00164 0.01482 -3.07198 D25 0.01800 0.00001 0.01017 0.00159 0.01171 0.02971 D26 0.03624 -0.00005 -0.00029 0.00048 0.00020 0.03644 D27 3.14104 -0.00007 -0.00335 0.00042 -0.00291 3.13813 D28 -0.01144 -0.00004 -0.00289 0.00092 -0.00197 -0.01341 D29 3.12334 -0.00000 -0.00064 0.00013 -0.00052 3.12282 D30 -3.08657 -0.00019 -0.00431 0.00097 -0.00334 -3.08990 D31 0.04822 -0.00015 -0.00206 0.00017 -0.00188 0.04633 D32 0.01854 -0.00002 0.00172 -0.00060 0.00113 0.01966 D33 -3.13350 0.00002 0.00359 -0.00098 0.00261 -3.13089 D34 -3.11625 -0.00006 -0.00052 0.00019 -0.00033 -3.11658 D35 0.01490 -0.00002 0.00135 -0.00019 0.00116 0.01606 D36 0.00230 0.00005 0.00018 0.00022 0.00040 0.00270 D37 3.13775 0.00004 -0.00043 0.00024 -0.00020 3.13755 D38 -3.12885 0.00000 -0.00169 0.00060 -0.00108 -3.12993 D39 0.00659 -0.00000 -0.00230 0.00063 -0.00168 0.00491 D40 -0.02990 -0.00001 -0.00091 -0.00014 -0.00106 -0.03096 D41 -3.13503 0.00000 0.00205 -0.00007 0.00196 -3.13306 D42 3.11785 -0.00000 -0.00030 -0.00016 -0.00046 3.11739 D43 0.01272 0.00001 0.00267 -0.00009 0.00256 0.01528 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.194449 0.001800 NO RMS Displacement 0.042086 0.001200 NO Predicted change in Energy=-7.831647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239836 0.045575 0.051562 2 6 0 0.120690 0.011782 1.459603 3 6 0 0.881593 -0.908912 2.251206 4 6 0 0.794588 -0.890486 3.628389 5 6 0 -0.035034 0.049606 4.263968 6 6 0 -0.798988 0.960139 3.516892 7 6 0 -0.740417 0.933767 2.136360 8 1 0 -1.327980 1.646192 1.570065 9 1 0 -1.437366 1.677173 4.021804 10 1 0 -0.092001 0.066150 5.348588 11 1 0 1.360747 -1.602484 4.219306 12 1 0 1.486141 -1.668510 1.770055 13 6 0 1.288059 -0.740344 -0.661526 14 1 0 1.543802 -0.314521 -1.630320 15 1 0 2.182666 -0.965006 -0.088600 16 35 0 0.353523 -2.450008 -1.028214 17 6 0 -0.630870 0.870799 -0.833197 18 1 0 -0.762745 0.376427 -1.799759 19 1 0 -0.110569 1.821982 -1.036788 20 1 0 -1.610160 1.100297 -0.414627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413477 0.000000 3 C 2.482204 1.432929 0.000000 4 C 3.738670 2.443738 1.380051 0.000000 5 C 4.221366 2.808939 2.410430 1.405705 0.000000 6 C 3.731501 2.444919 2.814190 2.444735 1.403858 7 C 2.469041 1.431629 2.457554 2.812524 2.409568 8 H 2.706635 2.186811 3.445972 3.895732 3.387906 9 H 4.608464 3.430151 3.898772 3.424801 2.161978 10 H 5.307450 3.895176 3.390045 2.158768 1.086242 11 H 4.619808 3.429220 2.141038 1.084739 2.163239 12 H 2.728476 2.187285 1.083500 2.130017 3.389026 13 C 1.491621 2.535278 2.945784 4.320813 5.160919 14 H 2.158408 3.417506 3.982219 5.342947 6.112932 15 H 2.194426 2.757316 2.677803 3.968415 4.989236 16 Br 2.721539 3.507685 3.661752 4.930578 5.865683 17 C 1.490611 2.561189 3.868910 5.003979 5.197159 18 H 2.131202 3.396596 4.557002 5.787499 6.115975 19 H 2.112560 3.092293 4.387833 5.471807 5.589726 20 H 2.179967 2.773706 4.165624 5.108034 5.047199 6 7 8 9 10 6 C 0.000000 7 C 1.382025 0.000000 8 H 2.130877 1.083268 0.000000 9 H 1.084711 2.143196 2.454373 0.000000 10 H 2.157350 3.389928 4.278015 2.483094 0.000000 11 H 3.424161 3.896937 4.980123 4.315621 2.483967 12 H 3.896543 3.444355 4.352760 4.981050 4.278490 13 C 4.970572 3.839991 4.185596 5.933456 6.219041 14 H 5.797173 4.578620 4.725885 6.693333 7.178156 15 H 5.059251 4.135239 4.679119 6.081213 5.983344 16 Br 5.797877 4.760375 5.133942 6.763400 6.869727 17 C 4.354253 2.972244 2.619707 4.987154 6.257181 18 H 5.348720 3.975444 3.645203 6.003136 7.186448 19 H 4.685371 3.354773 2.882477 5.231703 6.622410 20 H 4.016776 2.700319 2.077650 4.477116 6.048877 11 12 13 14 15 11 H 0.000000 12 H 2.453347 0.000000 13 C 4.956924 2.610233 0.000000 14 H 5.992535 3.660486 1.088711 0.000000 15 H 4.431702 2.105864 1.085836 1.791139 0.000000 16 Br 5.410107 3.118312 1.982617 2.517856 2.536507 17 C 5.967533 4.207939 2.511482 2.601843 3.441016 18 H 6.682398 4.688585 2.597797 2.413769 3.661005 19 H 6.443467 4.755143 2.943211 2.766563 3.731660 20 H 6.132263 4.693209 3.442178 3.664301 4.330970 16 17 18 19 20 16 Br 0.000000 17 C 3.469124 0.000000 18 H 3.135295 1.093634 0.000000 19 H 4.297133 1.103137 1.759854 0.000000 20 H 4.103316 1.089440 1.777833 1.776707 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 -0.191355 -0.992377 0.421620 2 6 0 1.048410 -0.357112 0.182165 3 6 0 1.240018 1.035158 0.461733 4 6 0 2.472873 1.626380 0.274477 5 6 0 3.556620 0.854645 -0.179316 6 6 0 3.399976 -0.509976 -0.469294 7 6 0 2.163710 -1.107112 -0.310956 8 1 0 2.056094 -2.162530 -0.530004 9 1 0 4.244967 -1.091371 -0.822236 10 1 0 4.527210 1.323003 -0.315387 11 1 0 2.604796 2.684800 0.471967 12 1 0 0.400284 1.648925 0.765227 13 6 0 -1.297351 -0.297689 1.142118 14 1 0 -1.985525 -0.991888 1.621486 15 1 0 -0.994963 0.485700 1.830523 16 35 0 -2.298821 0.549955 -0.344262 17 6 0 -0.496544 -2.392767 0.012118 18 1 0 -1.560607 -2.494619 -0.219037 19 1 0 -0.298917 -3.053290 0.873259 20 1 0 0.087264 -2.752068 -0.834610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9190000 0.5102666 0.4335495 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 720.7251803293 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-13362/533289/Gau-23136.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999976 -0.006603 0.001299 -0.001679 Ang= -0.79 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) = -2920.41592259 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 0.000012388 -0.000760179 -0.000328343 2 6 -0.000153201 0.000848990 0.000877303 3 6 -0.000252773 0.000090017 -0.000298683 4 6 -0.000204042 0.000252171 0.000069950 5 6 0.000003885 0.000035961 -0.000333388 6 6 0.000236069 -0.000413647 -0.000001208 7 6 0.000107865 -0.000220318 0.000088891 8 1 0.000012570 0.000028825 -0.000061620 9 1 -0.000015490 0.000108415 0.000021554 10 1 -0.000036714 -0.000054139 0.000076414 11 1 0.000018246 -0.000064224 0.000065615 12 1 0.000271257 0.000113470 -0.000128284 13 6 -0.000458748 -0.000118431 0.000098695 14 1 0.000005952 0.000089768 -0.000132212 15 1 0.000115047 -0.000061959 0.000266813 16 35 0.000140448 -0.000221488 -0.000313853 17 6 0.000378061 0.000781716 0.000236967 18 1 -0.000016916 -0.000230864 -0.000178041 19 1 -0.000143247 -0.000130477 -0.000176482 20 1 -0.000020657 -0.000073607 0.000149912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877303 RMS 0.000274629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000651891 RMS 0.000165289 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= -7.86D-05 DEPred=-7.83D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 4.7107D+00 1.1034D+00 Trust test= 1.00D+00 RLast= 3.68D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00081 0.00593 0.01628 0.02031 0.02268 Eigenvalues --- 0.02360 0.02508 0.02849 0.02853 0.02854 Eigenvalues --- 0.02857 0.02872 0.02889 0.04943 0.05280 Eigenvalues --- 0.05853 0.07277 0.13027 0.14161 0.15634 Eigenvalues --- 0.15860 0.15987 0.16002 0.16005 0.16015 Eigenvalues --- 0.16170 0.16248 0.16341 0.16969 0.21966 Eigenvalues --- 0.22086 0.23350 0.24358 0.26846 0.30522 Eigenvalues --- 0.31986 0.32168 0.32202 0.32289 0.32749 Eigenvalues --- 0.33070 0.33197 0.33219 0.33251 0.34161 Eigenvalues --- 0.35499 0.38956 0.46018 0.50767 0.52358 Eigenvalues --- 0.56416 0.56595 0.58478 0.69672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.56905649D-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: 1.26390 -0.34284 -0.12363 -0.20749 0.41006 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00992861 RMS(Int)= 0.00005399 Iteration 2 RMS(Cart)= 0.00004555 RMS(Int)= 0.00004066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67108 0.00036 -0.00106 0.00189 0.00083 2.67191 R2 2.81876 -0.00030 0.00203 -0.00147 0.00054 2.81930 R3 5.14296 0.00040 0.00662 0.00135 0.00808 5.15104 R4 2.81685 0.00006 0.00022 0.00022 0.00044 2.81728 R5 2.70784 -0.00038 0.00088 -0.00053 0.00035 2.70820 R6 2.70539 -0.00034 0.00114 -0.00058 0.00056 2.70595 R7 2.60792 -0.00000 -0.00001 0.00010 0.00009 2.60801 R8 2.04752 0.00013 -0.00005 -0.00008 -0.00013 2.04739 R9 2.65640 -0.00028 0.00059 -0.00056 0.00002 2.65642 R10 2.04986 0.00009 0.00019 -0.00008 0.00011 2.04997 R11 2.65291 -0.00027 0.00002 -0.00021 -0.00019 2.65272 R12 2.05270 0.00008 0.00016 -0.00006 0.00010 2.05279 R13 2.61165 -0.00010 0.00020 -0.00022 -0.00002 2.61163 R14 2.04981 0.00009 0.00021 -0.00008 0.00012 2.04993 R15 2.04708 0.00004 -0.00004 -0.00006 -0.00010 2.04698 R16 2.05736 0.00015 0.00006 0.00016 0.00023 2.05759 R17 2.05193 0.00025 -0.00017 0.00027 0.00010 2.05203 R18 3.74660 -0.00010 -0.00138 -0.00004 -0.00156 3.74504 R19 2.06667 0.00026 0.00048 0.00033 0.00081 2.06748 R20 2.08463 -0.00015 -0.00044 -0.00062 -0.00106 2.08357 R21 2.05874 0.00006 0.00016 0.00002 0.00018 2.05893 A1 2.12100 -0.00010 0.00077 0.00052 0.00129 2.12230 A2 1.95716 0.00021 0.00056 0.00299 0.00359 1.96075 A3 2.15948 -0.00011 0.00070 -0.00109 -0.00037 2.15911 A4 2.00251 0.00020 -0.00140 0.00055 -0.00087 2.00163 A5 1.87188 0.00001 -0.00147 -0.00151 -0.00308 1.86880 A6 2.11872 -0.00065 0.00189 -0.00193 -0.00005 2.11866 A7 2.10157 0.00053 -0.00123 0.00189 0.00066 2.10223 A8 2.06240 0.00012 -0.00074 0.00021 -0.00054 2.06187 A9 2.10509 -0.00004 0.00013 0.00009 0.00023 2.10532 A10 2.09602 -0.00006 0.00132 -0.00044 0.00089 2.09692 A11 2.08023 0.00010 -0.00110 0.00031 -0.00077 2.07946 A12 2.09133 -0.00003 0.00035 -0.00025 0.00009 2.09142 A13 2.09665 0.00004 -0.00014 0.00026 0.00012 2.09678 A14 2.09519 -0.00001 -0.00020 -0.00001 -0.00021 2.09498 A15 2.11100 -0.00001 -0.00014 0.00006 -0.00008 2.11093 A16 2.08588 -0.00002 -0.00004 -0.00012 -0.00016 2.08572 A17 2.08627 0.00002 0.00019 0.00005 0.00025 2.08652 A18 2.08995 0.00006 -0.00008 0.00019 0.00011 2.09006 A19 2.09589 -0.00000 0.00029 -0.00013 0.00016 2.09605 A20 2.09732 -0.00005 -0.00021 -0.00005 -0.00027 2.09706 A21 2.10597 -0.00010 0.00054 -0.00027 0.00028 2.10624 A22 2.09748 0.00000 -0.00008 -0.00008 -0.00017 2.09731 A23 2.07906 0.00010 -0.00043 0.00041 -0.00002 2.07904 A24 1.96536 -0.00010 -0.00255 0.00100 -0.00158 1.96377 A25 2.02167 -0.00017 -0.00073 -0.00001 -0.00077 2.02090 A26 1.93575 0.00012 0.00096 -0.00098 -0.00004 1.93572 A27 1.85816 -0.00025 0.00130 -0.00146 -0.00021 1.85795 A28 1.88338 0.00007 -0.00174 0.00025 -0.00152 1.88186 A29 1.92279 -0.00017 -0.00199 -0.00022 -0.00219 1.92060 A30 1.88745 0.00033 0.00214 0.00101 0.00317 1.89063 A31 1.99725 -0.00024 -0.00074 -0.00047 -0.00123 1.99602 A32 1.85828 -0.00006 0.00055 -0.00010 0.00052 1.85880 A33 1.90329 0.00014 -0.00218 0.00059 -0.00159 1.90169 A34 1.88940 0.00001 0.00238 -0.00080 0.00156 1.89095 D1 -0.14523 0.00011 0.01594 -0.00305 0.01288 -0.13236 D2 2.96210 0.00017 0.01227 0.00299 0.01525 2.97735 D3 0.73137 -0.00000 0.01334 -0.00231 0.01103 0.74240 D4 -2.44448 0.00005 0.00967 0.00374 0.01340 -2.43108 D5 3.01843 0.00015 0.01226 -0.00230 0.00999 3.02842 D6 -0.15742 0.00021 0.00860 0.00375 0.01237 -0.14505 D7 -2.70949 0.00017 0.00083 0.00311 0.00400 -2.70549 D8 -0.45568 0.00009 -0.00096 0.00264 0.00171 -0.45397 D9 0.41189 0.00013 0.00426 0.00240 0.00664 0.41853 D10 2.66570 0.00005 0.00247 0.00193 0.00435 2.67005 D11 -2.59763 0.00000 0.00710 0.00021 0.00734 -2.59028 D12 1.66115 -0.00002 0.00617 -0.00013 0.00611 1.66726 D13 -0.44591 -0.00013 0.00212 0.00047 0.00263 -0.44328 D14 0.56468 0.00004 0.00362 0.00092 0.00461 0.56929 D15 -1.45973 0.00002 0.00269 0.00058 0.00339 -1.45634 D16 2.71640 -0.00009 -0.00137 0.00118 -0.00010 2.71629 D17 -0.27666 0.00023 0.00710 0.00203 0.00897 -0.26769 D18 -2.30107 0.00021 0.00618 0.00169 0.00774 -2.29333 D19 1.87505 0.00011 0.00212 0.00228 0.00426 1.87931 D20 3.09409 0.00013 0.00048 0.00509 0.00556 3.09965 D21 -0.11319 0.00020 0.00780 0.00435 0.01213 -0.10106 D22 -0.01399 0.00006 0.00407 -0.00086 0.00321 -0.01078 D23 3.06191 0.00013 0.01139 -0.00160 0.00978 3.07170 D24 -3.07198 -0.00011 -0.00004 -0.00590 -0.00596 -3.07795 D25 0.02971 -0.00007 0.00087 -0.00416 -0.00330 0.02641 D26 0.03644 -0.00006 -0.00357 -0.00009 -0.00366 0.03278 D27 3.13813 -0.00003 -0.00265 0.00166 -0.00099 3.13714 D28 -0.01341 -0.00001 -0.00163 0.00130 -0.00033 -0.01374 D29 3.12282 -0.00002 0.00005 0.00006 0.00011 3.12293 D30 -3.08990 -0.00008 -0.00895 0.00207 -0.00690 -3.09680 D31 0.04633 -0.00008 -0.00727 0.00082 -0.00646 0.03987 D32 0.01966 -0.00004 -0.00141 -0.00082 -0.00223 0.01743 D33 -3.13089 -0.00003 0.00059 -0.00167 -0.00107 -3.13196 D34 -3.11658 -0.00004 -0.00309 0.00042 -0.00267 -3.11925 D35 0.01606 -0.00002 -0.00108 -0.00043 -0.00151 0.01454 D36 0.00270 0.00004 0.00191 -0.00012 0.00178 0.00449 D37 3.13755 0.00005 0.00167 0.00030 0.00197 3.13952 D38 -3.12993 0.00002 -0.00010 0.00072 0.00063 -3.12930 D39 0.00491 0.00004 -0.00033 0.00115 0.00082 0.00573 D40 -0.03096 0.00002 0.00064 0.00057 0.00121 -0.02975 D41 -3.13306 -0.00002 -0.00027 -0.00115 -0.00143 -3.13449 D42 3.11739 0.00001 0.00088 0.00014 0.00102 3.11841 D43 0.01528 -0.00003 -0.00004 -0.00158 -0.00162 0.01366 Item Value Threshold Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.037496 0.001800 NO RMS Displacement 0.009929 0.001200 NO Predicted change in Energy=-1.167169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241923 0.046537 0.051770 2 6 0 0.124036 0.014639 1.460401 3 6 0 0.889609 -0.901618 2.252986 4 6 0 0.798963 -0.885854 3.630015 5 6 0 -0.038800 0.047432 4.264974 6 6 0 -0.805124 0.955429 3.517429 7 6 0 -0.742558 0.932026 2.137028 8 1 0 -1.333122 1.641678 1.570472 9 1 0 -1.448502 1.668531 4.021702 10 1 0 -0.099236 0.061088 5.349497 11 1 0 1.368867 -1.594478 4.221492 12 1 0 1.505983 -1.652515 1.773336 13 6 0 1.282113 -0.748278 -0.663816 14 1 0 1.541189 -0.320930 -1.631186 15 1 0 2.175008 -0.981672 -0.091608 16 35 0 0.338480 -2.450614 -1.036795 17 6 0 -0.625387 0.876280 -0.832487 18 1 0 -0.766155 0.376533 -1.795507 19 1 0 -0.100185 1.822290 -1.044394 20 1 0 -1.601586 1.113114 -0.410544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413914 0.000000 3 C 2.482709 1.433116 0.000000 4 C 3.739450 2.444103 1.380100 0.000000 5 C 4.222545 2.809488 2.410546 1.405717 0.000000 6 C 3.732718 2.445361 2.814171 2.444604 1.403757 7 C 2.470141 1.431925 2.457573 2.812469 2.409550 8 H 2.707711 2.186935 3.445971 3.895629 3.387806 9 H 4.609638 3.430525 3.898819 3.424821 2.162037 10 H 5.308720 3.895777 3.390133 2.158721 1.086292 11 H 4.620553 3.429648 2.141205 1.084797 2.163166 12 H 2.729178 2.187946 1.083433 2.129531 3.388869 13 C 1.491908 2.536825 2.947084 4.323118 5.164391 14 H 2.157653 3.417431 3.981023 5.343246 6.115288 15 H 2.194217 2.758233 2.675029 3.969025 4.993977 16 Br 2.725813 3.515600 3.677742 4.943646 5.872931 17 C 1.490842 2.561522 3.869919 5.004779 5.197613 18 H 2.130153 3.394752 4.556920 5.786148 6.112837 19 H 2.114690 3.097075 4.389998 5.476551 5.598506 20 H 2.179414 2.772156 4.166484 5.107311 5.043653 6 7 8 9 10 6 C 0.000000 7 C 1.382016 0.000000 8 H 2.130813 1.083217 0.000000 9 H 1.084777 2.143080 2.454092 0.000000 10 H 2.157451 3.390037 4.278057 2.483431 0.000000 11 H 3.424028 3.896964 4.980096 4.315636 2.483671 12 H 3.896722 3.445005 4.353548 4.981313 4.278094 13 C 4.974132 3.842843 4.188483 5.937281 6.222791 14 H 5.800216 4.580921 4.729070 6.697115 7.181007 15 H 5.065441 4.140199 4.685238 6.088737 5.988753 16 Br 5.800854 4.762777 5.132148 6.763804 6.876407 17 C 4.354347 2.972349 2.619338 4.986816 6.257659 18 H 5.344523 3.971645 3.640310 5.997898 7.182992 19 H 4.696660 3.365510 2.896597 5.244705 6.632019 20 H 4.011008 2.694596 2.067819 4.469533 6.044988 11 12 13 14 15 11 H 0.000000 12 H 2.452679 0.000000 13 C 4.958811 2.609113 0.000000 14 H 5.992116 3.655835 1.088830 0.000000 15 H 4.430375 2.091803 1.085890 1.791258 0.000000 16 Br 5.426255 3.145928 1.981792 2.517014 2.534562 17 C 5.968617 4.210446 2.511214 2.601016 3.441380 18 H 6.681877 4.692152 2.596407 2.416049 3.660387 19 H 6.446857 4.753277 2.943367 2.762576 3.734502 20 H 6.132732 4.698406 3.441605 3.663807 4.330417 16 17 18 19 20 16 Br 0.000000 17 C 3.469727 0.000000 18 H 3.128677 1.094061 0.000000 19 H 4.295369 1.102577 1.760085 0.000000 20 H 4.105630 1.089537 1.777250 1.777330 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 -0.190082 -0.989071 0.427917 2 6 0 1.051605 -0.356780 0.187965 3 6 0 1.248869 1.033587 0.473949 4 6 0 2.481475 1.623282 0.279990 5 6 0 3.559968 0.851901 -0.186770 6 6 0 3.398767 -0.511299 -0.480423 7 6 0 2.162758 -1.107005 -0.314935 8 1 0 2.051475 -2.161095 -0.538249 9 1 0 4.240048 -1.093087 -0.841685 10 1 0 4.530117 1.319467 -0.328976 11 1 0 2.617479 2.680279 0.482585 12 1 0 0.414995 1.646916 0.793805 13 6 0 -1.298543 -0.289806 1.140752 14 1 0 -1.985380 -0.982327 1.624714 15 1 0 -0.997572 0.498574 1.824148 16 35 0 -2.302910 0.548522 -0.347856 17 6 0 -0.496708 -2.390717 0.022973 18 1 0 -1.559834 -2.487789 -0.216423 19 1 0 -0.308664 -3.050039 0.886460 20 1 0 0.090525 -2.753723 -0.819924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9188038 0.5085983 0.4328484 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 720.2763013484 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-13362/533289/Gau-23136.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000751 -0.000189 0.000283 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) = -2920.41593829 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 -0.000065012 -0.000706514 0.000021431 2 6 -0.000060875 0.000812695 0.000536180 3 6 -0.000165972 0.000176793 -0.000306987 4 6 -0.000222740 0.000203523 0.000073354 5 6 0.000096071 -0.000063820 -0.000300609 6 6 0.000145205 -0.000251070 -0.000120223 7 6 0.000187175 -0.000303728 0.000068676 8 1 0.000002125 0.000033144 -0.000011204 9 1 -0.000010614 0.000049694 0.000017673 10 1 -0.000032860 -0.000027994 0.000043235 11 1 0.000031747 -0.000020986 0.000024901 12 1 0.000050863 -0.000042655 -0.000133590 13 6 -0.000148896 0.000191235 0.000234508 14 1 0.000052297 0.000044464 -0.000070256 15 1 0.000138779 0.000045194 0.000109488 16 35 -0.000046886 -0.000220668 -0.000168053 17 6 -0.000128118 -0.000058481 0.000083448 18 1 0.000029849 -0.000014848 -0.000057507 19 1 0.000052122 0.000045557 -0.000074075 20 1 0.000095741 0.000108464 0.000029612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812695 RMS 0.000198767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000765352 RMS 0.000141163 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= -1.57D-05 DEPred=-1.17D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-02 DXNew= 4.7107D+00 1.3127D-01 Trust test= 1.35D+00 RLast= 4.38D-02 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00065 0.00656 0.01401 0.02137 0.02193 Eigenvalues --- 0.02368 0.02493 0.02850 0.02853 0.02855 Eigenvalues --- 0.02858 0.02871 0.02902 0.05205 0.05266 Eigenvalues --- 0.05857 0.07322 0.13329 0.13978 0.15707 Eigenvalues --- 0.15919 0.15987 0.16000 0.16005 0.16017 Eigenvalues --- 0.16117 0.16230 0.16406 0.17137 0.21935 Eigenvalues --- 0.22043 0.23203 0.23831 0.26568 0.30569 Eigenvalues --- 0.32012 0.32152 0.32198 0.32401 0.32758 Eigenvalues --- 0.33050 0.33204 0.33220 0.33251 0.34285 Eigenvalues --- 0.35456 0.38950 0.45896 0.50764 0.52789 Eigenvalues --- 0.56319 0.56707 0.58324 0.69016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.94481532D-05. 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: 1.85002 -0.70913 0.22055 0.03080 -0.39225 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02140893 RMS(Int)= 0.00051563 Iteration 2 RMS(Cart)= 0.00051779 RMS(Int)= 0.00008670 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67191 -0.00012 -0.00003 -0.00087 -0.00089 2.67102 R2 2.81930 -0.00022 0.00279 -0.00121 0.00162 2.82092 R3 5.15104 0.00014 0.01591 -0.00186 0.01381 5.16485 R4 2.81728 0.00003 -0.00156 0.00009 -0.00147 2.81582 R5 2.70820 -0.00044 0.00111 -0.00078 0.00033 2.70852 R6 2.70595 -0.00043 0.00101 -0.00098 0.00003 2.70597 R7 2.60801 -0.00008 -0.00044 0.00012 -0.00032 2.60769 R8 2.04739 0.00012 -0.00021 0.00027 0.00005 2.04745 R9 2.65642 -0.00031 0.00066 -0.00049 0.00017 2.65659 R10 2.04997 0.00004 -0.00002 0.00007 0.00005 2.05002 R11 2.65272 -0.00017 -0.00027 -0.00004 -0.00031 2.65240 R12 2.05279 0.00004 -0.00001 0.00007 0.00006 2.05285 R13 2.61163 -0.00019 0.00023 -0.00020 0.00002 2.61166 R14 2.04993 0.00005 -0.00003 0.00009 0.00006 2.04999 R15 2.04698 0.00003 -0.00028 0.00016 -0.00012 2.04686 R16 2.05759 0.00009 -0.00014 0.00020 0.00006 2.05765 R17 2.05203 0.00016 0.00011 0.00023 0.00034 2.05237 R18 3.74504 0.00016 -0.00133 0.00069 -0.00034 3.74471 R19 2.06748 0.00005 0.00147 -0.00015 0.00132 2.06879 R20 2.08357 0.00008 -0.00018 0.00026 0.00008 2.08365 R21 2.05893 -0.00005 -0.00103 -0.00008 -0.00111 2.05782 A1 2.12230 -0.00021 -0.00048 -0.00090 -0.00146 2.12084 A2 1.96075 0.00002 -0.01149 0.00334 -0.00811 1.95264 A3 2.15911 0.00011 0.00386 -0.00065 0.00316 2.16227 A4 2.00163 0.00010 -0.00334 0.00149 -0.00172 1.99991 A5 1.86880 -0.00003 0.01102 -0.00108 0.01001 1.87881 A6 2.11866 -0.00077 0.00064 -0.00273 -0.00211 2.11655 A7 2.10223 0.00059 0.00030 0.00174 0.00202 2.10425 A8 2.06187 0.00017 -0.00097 0.00110 0.00012 2.06199 A9 2.10532 -0.00003 0.00038 -0.00037 0.00001 2.10533 A10 2.09692 -0.00008 -0.00008 -0.00044 -0.00053 2.09638 A11 2.07946 0.00010 -0.00028 0.00074 0.00046 2.07992 A12 2.09142 -0.00007 0.00018 -0.00034 -0.00016 2.09126 A13 2.09678 0.00004 0.00004 0.00017 0.00021 2.09698 A14 2.09498 0.00003 -0.00022 0.00017 -0.00005 2.09493 A15 2.11093 0.00000 -0.00009 0.00024 0.00015 2.11107 A16 2.08572 -0.00000 -0.00011 -0.00007 -0.00018 2.08554 A17 2.08652 -0.00000 0.00020 -0.00017 0.00003 2.08655 A18 2.09006 0.00003 0.00001 0.00016 0.00016 2.09022 A19 2.09605 -0.00001 0.00016 -0.00008 0.00008 2.09613 A20 2.09706 -0.00002 -0.00016 -0.00008 -0.00024 2.09682 A21 2.10624 -0.00011 0.00050 -0.00078 -0.00029 2.10596 A22 2.09731 0.00006 0.00039 0.00012 0.00051 2.09782 A23 2.07904 0.00005 -0.00089 0.00064 -0.00026 2.07878 A24 1.96377 -0.00002 -0.00144 0.00014 -0.00124 1.96253 A25 2.02090 -0.00006 -0.00280 0.00001 -0.00282 2.01808 A26 1.93572 -0.00000 -0.00096 0.00006 -0.00092 1.93479 A27 1.85795 -0.00013 -0.00044 0.00001 -0.00023 1.85772 A28 1.88186 0.00014 -0.00094 0.00053 -0.00043 1.88143 A29 1.92060 -0.00001 -0.00570 0.00103 -0.00469 1.91591 A30 1.89063 -0.00000 0.00095 -0.00110 -0.00024 1.89039 A31 1.99602 0.00003 0.00495 -0.00030 0.00464 2.00065 A32 1.85880 -0.00003 -0.00373 -0.00010 -0.00391 1.85488 A33 1.90169 0.00005 -0.00076 0.00110 0.00037 1.90207 A34 1.89095 -0.00003 0.00404 -0.00066 0.00330 1.89426 D1 -0.13236 -0.00007 -0.00133 -0.00631 -0.00760 -0.13995 D2 2.97735 0.00000 -0.00442 -0.00234 -0.00672 2.97063 D3 0.74240 -0.00007 -0.01241 -0.00395 -0.01633 0.72607 D4 -2.43108 0.00001 -0.01550 0.00003 -0.01545 -2.44653 D5 3.02842 0.00003 -0.00398 -0.00231 -0.00636 3.02206 D6 -0.14505 0.00010 -0.00707 0.00166 -0.00548 -0.15054 D7 -2.70549 0.00013 -0.01671 0.00607 -0.01078 -2.71627 D8 -0.45397 0.00005 -0.02214 0.00630 -0.01588 -0.46985 D9 0.41853 0.00004 -0.01419 0.00239 -0.01185 0.40668 D10 2.67005 -0.00004 -0.01962 0.00262 -0.01696 2.65310 D11 -2.59028 -0.00007 0.05644 -0.00211 0.05427 -2.53602 D12 1.66726 -0.00003 0.06365 -0.00193 0.06162 1.72888 D13 -0.44328 -0.00000 0.05469 -0.00008 0.05448 -0.38880 D14 0.56929 0.00002 0.05393 0.00166 0.05543 0.62472 D15 -1.45634 0.00007 0.06115 0.00185 0.06278 -1.39356 D16 2.71629 0.00009 0.05219 0.00369 0.05564 2.77194 D17 -0.26769 0.00004 0.05516 0.00123 0.05674 -0.21095 D18 -2.29333 0.00008 0.06237 0.00142 0.06409 -2.22924 D19 1.87931 0.00011 0.05342 0.00326 0.05696 1.93627 D20 3.09965 0.00010 -0.00269 0.00461 0.00191 3.10156 D21 -0.10106 0.00007 -0.00253 0.00318 0.00065 -0.10041 D22 -0.01078 0.00001 0.00031 0.00071 0.00102 -0.00976 D23 3.07170 -0.00001 0.00048 -0.00072 -0.00024 3.07146 D24 -3.07795 -0.00007 0.00288 -0.00407 -0.00121 -3.07915 D25 0.02641 -0.00006 0.00256 -0.00483 -0.00229 0.02412 D26 0.03278 -0.00001 -0.00011 -0.00029 -0.00040 0.03239 D27 3.13714 -0.00000 -0.00042 -0.00106 -0.00148 3.13566 D28 -0.01374 -0.00000 -0.00028 -0.00045 -0.00072 -0.01447 D29 3.12293 -0.00001 -0.00029 -0.00059 -0.00088 3.12206 D30 -3.09680 0.00003 -0.00045 0.00101 0.00056 -3.09625 D31 0.03987 0.00002 -0.00046 0.00087 0.00040 0.04028 D32 0.01743 -0.00001 0.00005 -0.00026 -0.00021 0.01723 D33 -3.13196 -0.00002 0.00030 -0.00051 -0.00021 -3.13217 D34 -3.11925 -0.00000 0.00007 -0.00012 -0.00005 -3.11930 D35 0.01454 -0.00001 0.00031 -0.00037 -0.00006 0.01448 D36 0.00449 0.00001 0.00015 0.00068 0.00083 0.00532 D37 3.13952 0.00001 0.00017 0.00085 0.00101 3.14053 D38 -3.12930 0.00002 -0.00010 0.00094 0.00084 -3.12846 D39 0.00573 0.00002 -0.00008 0.00110 0.00102 0.00675 D40 -0.02975 0.00001 -0.00012 -0.00038 -0.00051 -0.03026 D41 -3.13449 -0.00001 0.00017 0.00039 0.00054 -3.13395 D42 3.11841 0.00000 -0.00015 -0.00054 -0.00069 3.11771 D43 0.01366 -0.00001 0.00014 0.00022 0.00036 0.01402 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.101678 0.001800 NO RMS Displacement 0.021414 0.001200 NO Predicted change in Energy=-8.206517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239308 0.051127 0.052624 2 6 0 0.120991 0.017970 1.460714 3 6 0 0.884900 -0.902773 2.250014 4 6 0 0.794224 -0.891987 3.626919 5 6 0 -0.041273 0.041195 4.265209 6 6 0 -0.804917 0.954044 3.521150 7 6 0 -0.743033 0.935371 2.140633 8 1 0 -1.331301 1.649277 1.577164 9 1 0 -1.445810 1.667575 4.028042 10 1 0 -0.101877 0.050757 5.349799 11 1 0 1.362078 -1.604340 4.215933 12 1 0 1.498842 -1.653597 1.767077 13 6 0 1.284689 -0.739857 -0.661432 14 1 0 1.534782 -0.316760 -1.633060 15 1 0 2.183191 -0.954475 -0.090311 16 35 0 0.368253 -2.460263 -1.018004 17 6 0 -0.627576 0.876552 -0.834780 18 1 0 -0.806621 0.345833 -1.775405 19 1 0 -0.078283 1.795607 -1.098199 20 1 0 -1.585054 1.158365 -0.399319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413441 0.000000 3 C 2.480975 1.433290 0.000000 4 C 3.738045 2.444117 1.379930 0.000000 5 C 4.221930 2.809281 2.410370 1.405809 0.000000 6 C 3.733140 2.445186 2.814078 2.444641 1.403591 7 C 2.471166 1.431940 2.457825 2.812728 2.409531 8 H 2.710188 2.187207 3.446336 3.895815 3.387578 9 H 4.610474 3.430340 3.898754 3.424910 2.161962 10 H 5.308151 3.895604 3.389929 2.158722 1.086324 11 H 4.618910 3.429784 2.141199 1.084824 2.163241 12 H 2.726144 2.187800 1.083462 2.129683 3.388944 13 C 1.492767 2.536139 2.943279 4.318987 5.161396 14 H 2.157574 3.417936 3.980455 5.342910 6.115690 15 H 2.193251 2.757535 2.676817 3.968744 4.991007 16 Br 2.733121 3.513804 3.656862 4.921000 5.859807 17 C 1.490067 2.562578 3.869048 5.005597 5.201102 18 H 2.126619 3.382369 4.541393 5.768882 6.096522 19 H 2.113875 3.122137 4.406757 5.505558 5.643180 20 H 2.181404 2.769623 4.167484 5.106417 5.038764 6 7 8 9 10 6 C 0.000000 7 C 1.382029 0.000000 8 H 2.130612 1.083152 0.000000 9 H 1.084809 2.142972 2.453620 0.000000 10 H 2.157348 3.390040 4.277794 2.483404 0.000000 11 H 3.424021 3.897242 4.980303 4.315665 2.483579 12 H 3.896648 3.445041 4.353706 4.981277 4.278203 13 C 4.972901 3.843126 4.190785 5.936541 6.219528 14 H 5.801294 4.582252 4.731308 6.698477 7.181507 15 H 5.061016 4.136595 4.680988 6.083225 5.985551 16 Br 5.799805 4.768886 5.148951 6.767012 6.861134 17 C 4.360227 2.978233 2.628652 4.994223 6.261575 18 H 5.331361 3.960676 3.635103 5.986281 7.166049 19 H 4.751274 3.416421 2.957877 5.307059 6.679950 20 H 4.002553 2.685159 2.052284 4.458723 6.039782 11 12 13 14 15 11 H 0.000000 12 H 2.453166 0.000000 13 C 4.953989 2.603544 0.000000 14 H 5.991528 3.653677 1.088861 0.000000 15 H 4.431736 2.099284 1.086070 1.790863 0.000000 16 Br 5.395774 3.112172 1.981614 2.516682 2.534169 17 C 5.968522 4.206301 2.509897 2.595580 3.436176 18 H 6.663524 4.675688 2.606383 2.437511 3.670057 19 H 6.471034 4.753330 2.911535 2.711116 3.700413 20 H 6.133407 4.702214 3.450706 3.664900 4.331195 16 17 18 19 20 16 Br 0.000000 17 C 3.487059 0.000000 18 H 3.134989 1.094758 0.000000 19 H 4.279983 1.102622 1.758104 0.000000 20 H 4.158443 1.088949 1.777577 1.779008 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 -0.186838 -1.003989 0.418041 2 6 0 1.051478 -0.363929 0.184134 3 6 0 1.234911 1.028539 0.469974 4 6 0 2.462770 1.629211 0.280865 5 6 0 3.550378 0.866931 -0.179935 6 6 0 3.403122 -0.497980 -0.472174 7 6 0 2.171787 -1.104822 -0.312289 8 1 0 2.071819 -2.160301 -0.534076 9 1 0 4.251558 -1.072802 -0.827904 10 1 0 4.516802 1.343286 -0.318534 11 1 0 2.588306 2.687726 0.482435 12 1 0 0.393544 1.634306 0.784674 13 6 0 -1.300073 -0.312247 1.132572 14 1 0 -1.990073 -1.011174 1.602700 15 1 0 -0.999747 0.463393 1.830952 16 35 0 -2.298845 0.554929 -0.342980 17 6 0 -0.488559 -2.404593 0.008688 18 1 0 -1.540051 -2.486291 -0.284883 19 1 0 -0.361591 -3.057519 0.888087 20 1 0 0.135155 -2.785859 -0.798422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9080463 0.5106585 0.4331365 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 720.3408585402 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-13362/533289/Gau-23136.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 -0.002966 0.000567 -0.001052 Ang= -0.37 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) = -2920.41595002 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 0.000083569 -0.000543307 -0.000051467 2 6 -0.000030965 0.000700440 0.000555626 3 6 -0.000101437 0.000171894 -0.000169904 4 6 -0.000198426 0.000186181 0.000092071 5 6 0.000121631 -0.000107500 -0.000204684 6 6 0.000061704 -0.000152109 -0.000137665 7 6 0.000141397 -0.000292119 0.000054329 8 1 0.000000629 0.000026382 -0.000015077 9 1 -0.000005276 0.000020374 0.000019304 10 1 -0.000028240 -0.000007466 0.000027182 11 1 0.000028464 -0.000008452 0.000008352 12 1 0.000011071 -0.000035770 -0.000086146 13 6 -0.000245429 0.000163939 0.000154437 14 1 0.000036903 -0.000018858 -0.000062212 15 1 0.000092850 0.000018434 0.000089395 16 35 -0.000047298 -0.000148095 -0.000249791 17 6 0.000113840 -0.000004166 0.000016294 18 1 0.000015058 -0.000048856 -0.000054949 19 1 -0.000053841 0.000031716 -0.000036377 20 1 0.000003796 0.000047339 0.000051282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700440 RMS 0.000170338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386179 RMS 0.000099924 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= -1.17D-05 DEPred=-8.21D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 4.7107D+00 5.3965D-01 Trust test= 1.43D+00 RLast= 1.80D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00064 0.00662 0.01251 0.02105 0.02186 Eigenvalues --- 0.02448 0.02497 0.02850 0.02852 0.02855 Eigenvalues --- 0.02858 0.02873 0.02908 0.05127 0.05287 Eigenvalues --- 0.05880 0.07345 0.13345 0.14093 0.15697 Eigenvalues --- 0.15957 0.15989 0.15997 0.16008 0.16016 Eigenvalues --- 0.16097 0.16291 0.16496 0.17284 0.21812 Eigenvalues --- 0.22003 0.22788 0.23738 0.26624 0.30489 Eigenvalues --- 0.31999 0.32183 0.32199 0.32410 0.32759 Eigenvalues --- 0.33020 0.33208 0.33220 0.33252 0.34268 Eigenvalues --- 0.35422 0.38936 0.44772 0.50769 0.52481 Eigenvalues --- 0.56195 0.56681 0.57981 0.66465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-9.14979532D-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: 1.59395 0.04494 -1.01780 0.44051 0.07641 RFO-DIIS coefs: -0.13802 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00420147 RMS(Int)= 0.00001681 Iteration 2 RMS(Cart)= 0.00001439 RMS(Int)= 0.00001337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67102 0.00013 0.00111 -0.00108 0.00003 2.67104 R2 2.82092 -0.00023 -0.00102 0.00045 -0.00058 2.82034 R3 5.16485 0.00016 0.00471 0.00125 0.00597 5.17082 R4 2.81582 -0.00002 0.00030 -0.00031 -0.00001 2.81581 R5 2.70852 -0.00030 -0.00049 0.00002 -0.00047 2.70806 R6 2.70597 -0.00035 -0.00059 -0.00013 -0.00071 2.70526 R7 2.60769 -0.00004 0.00011 -0.00003 0.00007 2.60776 R8 2.04745 0.00007 -0.00002 0.00010 0.00008 2.04753 R9 2.65659 -0.00028 -0.00060 -0.00004 -0.00064 2.65595 R10 2.05002 0.00002 -0.00000 0.00004 0.00004 2.05006 R11 2.65240 -0.00010 -0.00023 0.00020 -0.00003 2.65237 R12 2.05285 0.00003 0.00001 0.00006 0.00007 2.05293 R13 2.61166 -0.00016 -0.00030 -0.00013 -0.00043 2.61123 R14 2.04999 0.00003 0.00001 0.00005 0.00006 2.05005 R15 2.04686 0.00003 -0.00005 0.00010 0.00005 2.04691 R16 2.05765 0.00006 0.00026 -0.00006 0.00020 2.05785 R17 2.05237 0.00012 0.00031 -0.00003 0.00027 2.05265 R18 3.74471 0.00008 -0.00016 0.00067 0.00049 3.74520 R19 2.06879 0.00007 0.00047 -0.00017 0.00030 2.06909 R20 2.08365 0.00001 -0.00065 0.00045 -0.00021 2.08345 R21 2.05782 0.00003 -0.00001 0.00007 0.00006 2.05787 A1 2.12084 0.00001 0.00052 0.00018 0.00074 2.12158 A2 1.95264 0.00022 0.00485 0.00070 0.00553 1.95817 A3 2.16227 -0.00003 -0.00088 0.00025 -0.00063 2.16164 A4 1.99991 0.00002 0.00033 -0.00043 -0.00013 1.99978 A5 1.87881 -0.00015 -0.00247 -0.00087 -0.00331 1.87550 A6 2.11655 -0.00039 -0.00253 0.00043 -0.00211 2.11444 A7 2.10425 0.00031 0.00237 -0.00045 0.00191 2.10616 A8 2.06199 0.00008 0.00033 0.00003 0.00036 2.06235 A9 2.10533 -0.00001 0.00004 -0.00004 0.00001 2.10534 A10 2.09638 -0.00006 -0.00020 0.00010 -0.00010 2.09629 A11 2.07992 0.00006 0.00018 -0.00010 0.00008 2.08000 A12 2.09126 -0.00004 -0.00032 0.00001 -0.00031 2.09096 A13 2.09698 0.00001 0.00031 -0.00018 0.00013 2.09711 A14 2.09493 0.00003 -0.00000 0.00018 0.00017 2.09510 A15 2.11107 -0.00001 0.00012 -0.00001 0.00011 2.11119 A16 2.08554 0.00002 -0.00015 0.00021 0.00006 2.08559 A17 2.08655 -0.00001 0.00002 -0.00020 -0.00017 2.08638 A18 2.09022 0.00002 0.00024 -0.00007 0.00017 2.09040 A19 2.09613 -0.00002 -0.00008 -0.00006 -0.00014 2.09599 A20 2.09682 -0.00000 -0.00016 0.00012 -0.00003 2.09678 A21 2.10596 -0.00004 -0.00039 0.00006 -0.00033 2.10563 A22 2.09782 0.00002 0.00000 0.00015 0.00015 2.09797 A23 2.07878 0.00002 0.00044 -0.00022 0.00021 2.07899 A24 1.96253 0.00000 -0.00013 -0.00042 -0.00057 1.96197 A25 2.01808 -0.00004 -0.00041 0.00007 -0.00032 2.01776 A26 1.93479 -0.00001 -0.00094 0.00003 -0.00090 1.93389 A27 1.85772 -0.00024 -0.00112 0.00001 -0.00116 1.85657 A28 1.88143 0.00015 0.00001 0.00017 0.00020 1.88163 A29 1.91591 -0.00004 -0.00072 0.00022 -0.00051 1.91540 A30 1.89039 0.00011 0.00146 -0.00047 0.00101 1.89140 A31 2.00065 -0.00004 -0.00067 0.00047 -0.00018 2.00047 A32 1.85488 -0.00003 -0.00012 0.00008 -0.00003 1.85485 A33 1.90207 0.00005 0.00024 -0.00007 0.00017 1.90223 A34 1.89426 -0.00005 -0.00021 -0.00026 -0.00044 1.89382 D1 -0.13995 -0.00003 -0.00311 -0.00005 -0.00316 -0.14311 D2 2.97063 0.00004 0.00405 0.00021 0.00427 2.97490 D3 0.72607 0.00002 -0.00275 0.00016 -0.00261 0.72346 D4 -2.44653 0.00009 0.00442 0.00042 0.00482 -2.44171 D5 3.02206 0.00001 -0.00177 -0.00012 -0.00187 3.02019 D6 -0.15054 0.00008 0.00540 0.00014 0.00556 -0.14498 D7 -2.71627 0.00011 0.00602 0.00077 0.00681 -2.70946 D8 -0.46985 0.00006 0.00421 0.00047 0.00469 -0.46517 D9 0.40668 0.00007 0.00475 0.00084 0.00562 0.41230 D10 2.65310 0.00002 0.00294 0.00055 0.00350 2.65659 D11 -2.53602 -0.00005 0.00353 -0.00016 0.00338 -2.53264 D12 1.72888 -0.00006 0.00324 -0.00011 0.00313 1.73201 D13 -0.38880 -0.00005 0.00279 0.00026 0.00307 -0.38573 D14 0.62472 -0.00001 0.00479 -0.00023 0.00458 0.62930 D15 -1.39356 -0.00002 0.00450 -0.00018 0.00433 -1.38923 D16 2.77194 -0.00001 0.00405 0.00019 0.00427 2.77621 D17 -0.21095 0.00009 0.00742 0.00018 0.00756 -0.20339 D18 -2.22924 0.00008 0.00712 0.00022 0.00731 -2.22193 D19 1.93627 0.00009 0.00668 0.00059 0.00725 1.94352 D20 3.10156 0.00007 0.00803 -0.00014 0.00788 3.10944 D21 -0.10041 0.00005 0.00861 -0.00086 0.00774 -0.09267 D22 -0.00976 -0.00000 0.00099 -0.00038 0.00061 -0.00915 D23 3.07146 -0.00002 0.00157 -0.00110 0.00047 3.07193 D24 -3.07915 -0.00007 -0.00832 0.00020 -0.00813 -3.08728 D25 0.02412 -0.00005 -0.00682 -0.00036 -0.00719 0.01693 D26 0.03239 -0.00001 -0.00142 0.00045 -0.00097 0.03142 D27 3.13566 0.00001 0.00008 -0.00010 -0.00002 3.13564 D28 -0.01447 0.00001 0.00034 -0.00007 0.00027 -0.01420 D29 3.12206 -0.00000 -0.00036 0.00039 0.00003 3.12209 D30 -3.09625 0.00003 -0.00022 0.00063 0.00041 -3.09584 D31 0.04028 0.00002 -0.00092 0.00110 0.00017 0.04045 D32 0.01723 -0.00001 -0.00132 0.00048 -0.00084 0.01639 D33 -3.13217 -0.00002 -0.00161 0.00040 -0.00121 -3.13338 D34 -3.11930 0.00000 -0.00062 0.00002 -0.00060 -3.11990 D35 0.01448 -0.00001 -0.00091 -0.00006 -0.00098 0.01351 D36 0.00532 -0.00000 0.00089 -0.00041 0.00048 0.00580 D37 3.14053 0.00000 0.00135 -0.00060 0.00075 3.14128 D38 -3.12846 0.00001 0.00118 -0.00033 0.00086 -3.12761 D39 0.00675 0.00001 0.00165 -0.00052 0.00112 0.00788 D40 -0.03026 0.00001 0.00050 -0.00007 0.00043 -0.02982 D41 -3.13395 -0.00000 -0.00097 0.00048 -0.00050 -3.13445 D42 3.11771 0.00001 0.00004 0.00013 0.00017 3.11788 D43 0.01402 -0.00001 -0.00143 0.00067 -0.00076 0.01326 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.013581 0.001800 NO RMS Displacement 0.004201 0.001200 NO Predicted change in Energy=-3.495952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240136 0.051414 0.053176 2 6 0 0.124348 0.023263 1.461599 3 6 0 0.887778 -0.898398 2.249842 4 6 0 0.794649 -0.891126 3.626645 5 6 0 -0.043206 0.039238 4.265207 6 6 0 -0.805954 0.953386 3.521856 7 6 0 -0.741278 0.938463 2.141649 8 1 0 -1.329250 1.653050 1.578686 9 1 0 -1.448263 1.665261 4.029354 10 1 0 -0.106865 0.045595 5.349684 11 1 0 1.362255 -1.604227 4.215031 12 1 0 1.503331 -1.647401 1.766032 13 6 0 1.283489 -0.741764 -0.660774 14 1 0 1.535852 -0.317385 -1.631374 15 1 0 2.181393 -0.958506 -0.089240 16 35 0 0.366450 -2.460754 -1.023996 17 6 0 -0.627596 0.875409 -0.834721 18 1 0 -0.812124 0.340135 -1.771882 19 1 0 -0.077259 1.791598 -1.105386 20 1 0 -1.582372 1.162368 -0.396619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413454 0.000000 3 C 2.479298 1.433042 0.000000 4 C 3.737050 2.443938 1.379968 0.000000 5 C 4.221568 2.808657 2.409894 1.405468 0.000000 6 C 3.733577 2.444432 2.813512 2.444409 1.403575 7 C 2.472196 1.431562 2.457557 2.812770 2.409441 8 H 2.712083 2.186976 3.446092 3.895884 3.387580 9 H 4.611419 3.429669 3.898217 3.424608 2.161889 10 H 5.307866 3.895018 3.389611 2.158480 1.086362 11 H 4.617503 3.429654 2.141330 1.084845 2.163058 12 H 2.723143 2.187554 1.083505 2.129803 3.388570 13 C 1.492461 2.536402 2.941565 4.317781 5.160947 14 H 2.156989 3.416850 3.977613 5.340910 6.114759 15 H 2.192874 2.756884 2.673641 3.966787 4.990546 16 Br 2.736282 3.522376 3.664799 4.927022 5.864593 17 C 1.490064 2.562159 3.867464 5.004719 5.200958 18 H 2.126370 3.381240 4.538490 5.765571 6.093293 19 H 2.114533 3.123630 4.407372 5.509024 5.649354 20 H 2.181301 2.768290 4.165592 5.104285 5.036178 6 7 8 9 10 6 C 0.000000 7 C 1.381801 0.000000 8 H 2.130558 1.083178 0.000000 9 H 1.084842 2.142777 2.453587 0.000000 10 H 2.157259 3.389864 4.277682 2.483131 0.000000 11 H 3.423888 3.897311 4.980399 4.315443 2.483479 12 H 3.896128 3.444714 4.353343 4.980790 4.278029 13 C 4.973298 3.844011 4.192459 5.937469 6.219214 14 H 5.801266 4.582377 4.732431 6.699229 7.180908 15 H 5.061580 4.137314 4.682608 6.084519 5.985503 16 Br 5.804795 4.775253 5.154874 6.771523 6.865101 17 C 4.360924 2.979208 2.630889 4.995657 6.261519 18 H 5.329144 3.959639 3.635584 5.984561 7.162461 19 H 4.758672 3.422280 2.964948 5.316123 6.687102 20 H 4.000118 2.683353 2.051017 4.456470 6.036912 11 12 13 14 15 11 H 0.000000 12 H 2.453438 0.000000 13 C 4.952122 2.599596 0.000000 14 H 5.988868 3.648612 1.088967 0.000000 15 H 4.428848 2.091980 1.086214 1.790513 0.000000 16 Br 5.401173 3.120625 1.981872 2.516036 2.534666 17 C 5.967252 4.203492 2.509532 2.595751 3.436482 18 H 6.659699 4.672095 2.607040 2.442348 3.671362 19 H 6.473845 4.750792 2.909851 2.706770 3.700964 20 H 6.131248 4.700366 3.450892 3.665735 4.331111 16 17 18 19 20 16 Br 0.000000 17 C 3.486249 0.000000 18 H 3.129432 1.094915 0.000000 19 H 4.276213 1.102512 1.758121 0.000000 20 H 4.161553 1.088980 1.777835 1.778665 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 -0.184879 -1.002309 0.419227 2 6 0 1.055797 -0.365501 0.188895 3 6 0 1.238395 1.027037 0.473683 4 6 0 2.464898 1.629218 0.280339 5 6 0 3.551339 0.868084 -0.184053 6 6 0 3.404741 -0.497220 -0.474703 7 6 0 2.175002 -1.105541 -0.310195 8 1 0 2.075405 -2.161235 -0.531246 9 1 0 4.252821 -1.071241 -0.832673 10 1 0 4.516599 1.345543 -0.327186 11 1 0 2.589910 2.687953 0.481190 12 1 0 0.397192 1.631809 0.790878 13 6 0 -1.298321 -0.309115 1.131384 14 1 0 -1.987059 -1.007478 1.604436 15 1 0 -0.998054 0.468254 1.828089 16 35 0 -2.302646 0.553560 -0.343384 17 6 0 -0.488111 -2.402322 0.008979 18 1 0 -1.538160 -2.480610 -0.291200 19 1 0 -0.368747 -3.055808 0.888889 20 1 0 0.139545 -2.785767 -0.794075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097550 0.5095566 0.4325074 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 720.0833227593 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-13362/533289/Gau-23136.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000288 -0.000133 -0.000131 Ang= 0.04 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) = -2920.41595619 A.U. after 10 cycles NFock= 10 Conv=0.28D-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 -0.000019453 -0.000017998 0.000003201 2 6 -0.000029615 0.000057707 0.000135548 3 6 0.000025203 0.000047819 0.000011205 4 6 -0.000044993 0.000040145 0.000025989 5 6 0.000049981 -0.000055602 -0.000007251 6 6 0.000001050 0.000028140 -0.000042072 7 6 0.000016513 -0.000078257 0.000001835 8 1 0.000010195 0.000021150 0.000000137 9 1 -0.000011716 -0.000010154 0.000010038 10 1 -0.000001838 0.000011299 0.000007377 11 1 0.000011809 -0.000006039 -0.000000418 12 1 -0.000023843 -0.000018583 -0.000001419 13 6 0.000031649 0.000059470 -0.000002831 14 1 -0.000006379 0.000006419 -0.000020647 15 1 -0.000007729 -0.000006230 0.000003245 16 35 -0.000027640 -0.000024561 -0.000062820 17 6 -0.000045038 -0.000122143 -0.000040318 18 1 0.000006626 0.000021082 -0.000001124 19 1 0.000051530 0.000037661 -0.000016878 20 1 0.000013686 0.000008674 -0.000002796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135548 RMS 0.000036877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139394 RMS 0.000027982 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= -6.17D-06 DEPred=-3.50D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 4.7107D+00 8.4780D-02 Trust test= 1.77D+00 RLast= 2.83D-02 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00063 0.00658 0.01169 0.02037 0.02193 Eigenvalues --- 0.02438 0.02519 0.02833 0.02852 0.02854 Eigenvalues --- 0.02856 0.02863 0.02882 0.04967 0.05281 Eigenvalues --- 0.05894 0.07342 0.12662 0.13375 0.15689 Eigenvalues --- 0.15881 0.15989 0.15992 0.16003 0.16015 Eigenvalues --- 0.16113 0.16192 0.16475 0.17273 0.21616 Eigenvalues --- 0.21986 0.22485 0.23899 0.26955 0.30235 Eigenvalues --- 0.31989 0.32193 0.32234 0.32613 0.32756 Eigenvalues --- 0.32935 0.33195 0.33221 0.33250 0.34175 Eigenvalues --- 0.35124 0.38929 0.44374 0.50755 0.52075 Eigenvalues --- 0.55617 0.56473 0.58171 0.63750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.23658679D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07826 -0.05840 -0.15452 0.18415 -0.18896 RFO-DIIS coefs: 0.02218 0.11729 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00264300 RMS(Int)= 0.00002106 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00002058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67104 0.00014 -0.00015 0.00070 0.00054 2.67159 R2 2.82034 -0.00000 -0.00032 0.00020 -0.00013 2.82022 R3 5.17082 0.00002 -0.00119 0.00056 -0.00057 5.17025 R4 2.81581 -0.00001 0.00017 0.00001 0.00017 2.81598 R5 2.70806 -0.00000 -0.00015 0.00008 -0.00008 2.70798 R6 2.70526 -0.00005 -0.00014 0.00001 -0.00012 2.70514 R7 2.60776 0.00001 0.00007 0.00000 0.00007 2.60784 R8 2.04753 -0.00000 0.00006 -0.00007 -0.00002 2.04751 R9 2.65595 -0.00006 -0.00009 -0.00008 -0.00017 2.65578 R10 2.05006 0.00001 0.00003 -0.00000 0.00003 2.05009 R11 2.65237 0.00002 0.00002 0.00003 0.00005 2.65242 R12 2.05293 0.00001 0.00003 -0.00001 0.00002 2.05295 R13 2.61123 -0.00001 -0.00003 -0.00003 -0.00006 2.61117 R14 2.05005 0.00001 0.00004 -0.00002 0.00002 2.05007 R15 2.04691 0.00001 0.00005 -0.00002 0.00004 2.04695 R16 2.05785 0.00002 0.00005 0.00003 0.00008 2.05793 R17 2.05265 -0.00000 0.00002 -0.00005 -0.00003 2.05261 R18 3.74520 0.00003 0.00008 0.00018 0.00019 3.74538 R19 2.06909 -0.00001 -0.00009 -0.00000 -0.00010 2.06899 R20 2.08345 0.00006 -0.00002 0.00008 0.00006 2.08351 R21 2.05787 -0.00001 0.00012 -0.00002 0.00010 2.05797 A1 2.12158 0.00005 0.00001 0.00038 0.00041 2.12199 A2 1.95817 0.00007 0.00165 0.00063 0.00227 1.96044 A3 2.16164 0.00005 -0.00047 0.00023 -0.00023 2.16142 A4 1.99978 -0.00010 0.00045 -0.00061 -0.00019 1.99959 A5 1.87550 -0.00010 -0.00143 -0.00057 -0.00203 1.87347 A6 2.11444 0.00002 -0.00030 0.00037 0.00007 2.11451 A7 2.10616 -0.00000 0.00013 -0.00012 0.00000 2.10616 A8 2.06235 -0.00002 0.00018 -0.00025 -0.00007 2.06229 A9 2.10534 0.00001 -0.00008 0.00013 0.00005 2.10539 A10 2.09629 -0.00001 0.00007 0.00003 0.00010 2.09639 A11 2.08000 -0.00001 0.00004 -0.00017 -0.00013 2.07987 A12 2.09096 -0.00000 -0.00003 0.00003 0.00000 2.09096 A13 2.09711 -0.00001 -0.00000 -0.00005 -0.00005 2.09707 A14 2.09510 0.00001 0.00003 0.00002 0.00005 2.09515 A15 2.11119 -0.00001 0.00002 -0.00008 -0.00006 2.11113 A16 2.08559 0.00002 0.00000 0.00009 0.00009 2.08568 A17 2.08638 -0.00000 -0.00002 -0.00001 -0.00003 2.08634 A18 2.09040 0.00000 0.00002 0.00001 0.00002 2.09042 A19 2.09599 -0.00001 0.00000 -0.00007 -0.00007 2.09592 A20 2.09678 0.00001 -0.00002 0.00006 0.00004 2.09683 A21 2.10563 0.00001 -0.00010 0.00016 0.00006 2.10569 A22 2.09797 -0.00000 -0.00004 -0.00004 -0.00007 2.09790 A23 2.07899 -0.00001 0.00014 -0.00013 0.00001 2.07901 A24 1.96197 -0.00002 -0.00001 -0.00001 -0.00002 1.96194 A25 2.01776 0.00001 0.00019 0.00014 0.00033 2.01809 A26 1.93389 0.00001 0.00020 -0.00002 0.00018 1.93407 A27 1.85657 -0.00003 0.00012 -0.00023 -0.00015 1.85641 A28 1.88163 0.00003 -0.00007 -0.00004 -0.00011 1.88153 A29 1.91540 0.00002 0.00045 0.00003 0.00049 1.91589 A30 1.89140 -0.00004 0.00001 -0.00009 -0.00007 1.89133 A31 2.00047 0.00001 -0.00060 0.00016 -0.00044 2.00003 A32 1.85485 -0.00001 0.00042 -0.00011 0.00033 1.85518 A33 1.90223 -0.00000 0.00002 -0.00003 -0.00002 1.90222 A34 1.89382 0.00001 -0.00028 0.00002 -0.00025 1.89357 D1 -0.14311 -0.00001 0.00167 0.00008 0.00174 -0.14138 D2 2.97490 -0.00002 0.00230 -0.00025 0.00204 2.97694 D3 0.72346 0.00003 0.00281 0.00026 0.00306 0.72653 D4 -2.44171 0.00002 0.00343 -0.00007 0.00336 -2.43834 D5 3.02019 0.00001 0.00192 0.00036 0.00230 3.02249 D6 -0.14498 0.00000 0.00255 0.00003 0.00260 -0.14238 D7 -2.70946 0.00002 0.00249 0.00034 0.00286 -2.70660 D8 -0.46517 0.00003 0.00296 0.00043 0.00340 -0.46177 D9 0.41230 -0.00000 0.00225 0.00008 0.00234 0.41464 D10 2.65659 0.00001 0.00272 0.00017 0.00288 2.65948 D11 -2.53264 -0.00003 -0.00476 -0.00033 -0.00507 -2.53771 D12 1.73201 -0.00001 -0.00555 -0.00016 -0.00569 1.72632 D13 -0.38573 -0.00001 -0.00483 -0.00023 -0.00503 -0.39076 D14 0.62930 -0.00001 -0.00452 -0.00007 -0.00455 0.62475 D15 -1.38923 0.00000 -0.00531 0.00009 -0.00517 -1.39440 D16 2.77621 0.00001 -0.00459 0.00003 -0.00451 2.77170 D17 -0.20339 0.00002 -0.00427 0.00022 -0.00413 -0.20752 D18 -2.22193 0.00003 -0.00507 0.00039 -0.00475 -2.22668 D19 1.94352 0.00004 -0.00435 0.00033 -0.00409 1.93943 D20 3.10944 -0.00001 0.00097 -0.00051 0.00046 3.10990 D21 -0.09267 -0.00002 0.00162 -0.00073 0.00089 -0.09178 D22 -0.00915 -0.00000 0.00036 -0.00019 0.00017 -0.00898 D23 3.07193 -0.00001 0.00101 -0.00041 0.00060 3.07252 D24 -3.08728 0.00001 -0.00099 0.00036 -0.00062 -3.08791 D25 0.01693 -0.00000 -0.00080 0.00018 -0.00062 0.01631 D26 0.03142 0.00000 -0.00038 0.00005 -0.00033 0.03109 D27 3.13564 -0.00001 -0.00020 -0.00013 -0.00033 3.13531 D28 -0.01420 0.00000 -0.00006 0.00014 0.00008 -0.01412 D29 3.12209 0.00000 0.00004 0.00013 0.00017 3.12226 D30 -3.09584 0.00001 -0.00070 0.00035 -0.00035 -3.09619 D31 0.04045 0.00001 -0.00060 0.00033 -0.00026 0.04019 D32 0.01639 0.00000 -0.00023 0.00006 -0.00018 0.01622 D33 -3.13338 0.00000 -0.00013 0.00003 -0.00010 -3.13348 D34 -3.11990 0.00000 -0.00034 0.00008 -0.00027 -3.12017 D35 0.01351 0.00000 -0.00023 0.00005 -0.00019 0.01332 D36 0.00580 -0.00000 0.00022 -0.00020 0.00001 0.00582 D37 3.14128 -0.00001 0.00021 -0.00023 -0.00002 3.14126 D38 -3.12761 -0.00000 0.00011 -0.00018 -0.00007 -3.12767 D39 0.00788 -0.00001 0.00011 -0.00021 -0.00010 0.00778 D40 -0.02982 -0.00000 0.00010 0.00014 0.00024 -0.02959 D41 -3.13445 0.00001 -0.00008 0.00032 0.00024 -3.13420 D42 3.11788 0.00000 0.00010 0.00017 0.00027 3.11816 D43 0.01326 0.00001 -0.00008 0.00035 0.00028 0.01354 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.010060 0.001800 NO RMS Displacement 0.002643 0.001200 NO Predicted change in Energy=-1.496238D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240257 0.050622 0.053134 2 6 0 0.124773 0.023163 1.461883 3 6 0 0.889143 -0.897295 2.250548 4 6 0 0.795873 -0.889673 3.627379 5 6 0 -0.043137 0.039813 4.265509 6 6 0 -0.806771 0.952892 3.521703 7 6 0 -0.741773 0.937678 2.141547 8 1 0 -1.330270 1.651596 1.578246 9 1 0 -1.450025 1.664132 4.028914 10 1 0 -0.107038 0.046472 5.349980 11 1 0 1.364396 -1.601847 4.216028 12 1 0 1.505959 -1.645543 1.767196 13 6 0 1.282524 -0.743472 -0.661243 14 1 0 1.536727 -0.317830 -1.630856 15 1 0 2.179311 -0.963830 -0.089370 16 35 0 0.361307 -2.459411 -1.028840 17 6 0 -0.626780 0.875651 -0.834636 18 1 0 -0.808492 0.343058 -1.773813 19 1 0 -0.077490 1.793781 -1.100950 20 1 0 -1.582979 1.159663 -0.397589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413742 0.000000 3 C 2.479562 1.433002 0.000000 4 C 3.737391 2.443975 1.380008 0.000000 5 C 4.221911 2.808698 2.409852 1.405380 0.000000 6 C 3.733809 2.444387 2.813388 2.444316 1.403601 7 C 2.472392 1.431496 2.457416 2.812696 2.409454 8 H 2.712129 2.186889 3.445958 3.895828 3.387615 9 H 4.611648 3.429637 3.898102 3.424501 2.161879 10 H 5.308221 3.895070 3.389625 2.158465 1.086373 11 H 4.617796 3.429670 2.141349 1.084859 2.163018 12 H 2.723415 2.187572 1.083497 2.129752 3.388465 13 C 1.492394 2.536885 2.942267 4.318620 5.161763 14 H 2.156945 3.416859 3.977492 5.340871 6.114818 15 H 2.193023 2.757112 2.672859 3.966563 4.991147 16 Br 2.735980 3.524602 3.670585 4.932879 5.868545 17 C 1.490155 2.562337 3.867780 5.004986 5.201033 18 H 2.126765 3.382758 4.540476 5.767710 6.095173 19 H 2.114586 3.121556 4.405543 5.506431 5.645924 20 H 2.181126 2.768698 4.165944 5.104809 5.036830 6 7 8 9 10 6 C 0.000000 7 C 1.381770 0.000000 8 H 2.130554 1.083197 0.000000 9 H 1.084850 2.142781 2.453624 0.000000 10 H 2.157271 3.389864 4.277697 2.483073 0.000000 11 H 3.423850 3.897257 4.980363 4.315391 2.483531 12 H 3.896009 3.444629 4.353277 4.980679 4.277969 13 C 4.973916 3.844434 4.192655 5.938093 6.220104 14 H 5.801343 4.582454 4.732509 6.699392 7.180999 15 H 5.062643 4.138291 4.683861 6.085928 5.986204 16 Br 5.806519 4.775809 5.153514 6.772400 6.869362 17 C 4.360740 2.979049 2.630397 4.995353 6.261561 18 H 5.330515 3.960817 3.636046 5.985686 7.164386 19 H 4.754773 3.418767 2.961041 5.311889 6.683447 20 H 4.000763 2.684048 2.051776 4.457140 6.037561 11 12 13 14 15 11 H 0.000000 12 H 2.453310 0.000000 13 C 4.952907 2.600186 0.000000 14 H 5.988694 3.648359 1.089009 0.000000 15 H 4.428048 2.089252 1.086196 1.790645 0.000000 16 Br 5.408350 3.128965 1.981972 2.516030 2.534660 17 C 5.967579 4.204108 2.509396 2.595982 3.437042 18 H 6.662004 4.674394 2.605898 2.440749 3.670459 19 H 6.471444 4.750002 2.912153 2.710239 3.704168 20 H 6.131756 4.700746 3.450006 3.665582 4.331171 16 17 18 19 20 16 Br 0.000000 17 C 3.483773 0.000000 18 H 3.126859 1.094865 0.000000 19 H 4.276375 1.102544 1.758325 0.000000 20 H 4.156491 1.089031 1.777826 1.778572 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 -0.185021 -0.999581 0.420782 2 6 0 1.056725 -0.364476 0.189749 3 6 0 1.241867 1.027550 0.475198 4 6 0 2.469063 1.628023 0.280662 5 6 0 3.553658 0.865625 -0.185703 6 6 0 3.404568 -0.499309 -0.476947 7 6 0 2.174181 -1.105871 -0.311059 8 1 0 2.072726 -2.161353 -0.532374 9 1 0 4.251304 -1.074347 -0.836488 10 1 0 4.519478 1.341660 -0.329883 11 1 0 2.595929 2.686417 0.482220 12 1 0 0.402176 1.633420 0.794272 13 6 0 -1.297816 -0.304813 1.132276 14 1 0 -1.985685 -1.002131 1.608222 15 1 0 -0.997386 0.475108 1.826024 16 35 0 -2.304375 0.552376 -0.344301 17 6 0 -0.489580 -2.399917 0.012293 18 1 0 -1.540821 -2.479208 -0.283232 19 1 0 -0.365369 -3.053145 0.891763 20 1 0 0.134896 -2.782981 -0.793487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9117281 0.5088680 0.4322380 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 719.9718552443 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-13362/533289/Gau-23136.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000547 -0.000120 0.000179 Ang= 0.07 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) = -2920.41595635 A.U. after 9 cycles NFock= 9 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 -0.000005856 0.000024037 0.000128711 2 6 0.000007726 -0.000000014 -0.000071560 3 6 0.000013071 0.000013765 -0.000006156 4 6 -0.000005445 0.000003593 0.000004187 5 6 0.000016899 -0.000022775 0.000007979 6 6 -0.000005239 0.000028461 -0.000014903 7 6 0.000005681 -0.000014878 -0.000022295 8 1 -0.000001104 0.000003713 0.000009251 9 1 -0.000006629 -0.000008768 0.000001815 10 1 0.000002283 0.000007623 -0.000000531 11 1 0.000005733 0.000000357 -0.000004810 12 1 -0.000027973 -0.000027667 -0.000003918 13 6 0.000042026 0.000044066 0.000014989 14 1 -0.000002995 0.000006248 0.000008159 15 1 -0.000002427 0.000007723 -0.000018250 16 35 -0.000024356 -0.000002338 -0.000008110 17 6 -0.000094670 -0.000141124 -0.000017569 18 1 0.000008056 0.000029146 0.000011623 19 1 0.000052209 0.000025039 -0.000000999 20 1 0.000023009 0.000023794 -0.000017611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141124 RMS 0.000033544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100778 RMS 0.000019565 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= -1.54D-07 DEPred=-1.50D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.72D-02 DXMaxT set to 2.80D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00063 0.00668 0.01102 0.01934 0.02105 Eigenvalues --- 0.02397 0.02489 0.02823 0.02852 0.02853 Eigenvalues --- 0.02855 0.02862 0.02870 0.04853 0.05153 Eigenvalues --- 0.05893 0.07284 0.11769 0.13058 0.15686 Eigenvalues --- 0.15831 0.15980 0.15991 0.16001 0.16022 Eigenvalues --- 0.16123 0.16180 0.16424 0.17271 0.21711 Eigenvalues --- 0.21976 0.22502 0.24002 0.26913 0.30225 Eigenvalues --- 0.32013 0.32182 0.32214 0.32541 0.32759 Eigenvalues --- 0.33045 0.33218 0.33248 0.33412 0.34775 Eigenvalues --- 0.35443 0.39287 0.44241 0.50754 0.52107 Eigenvalues --- 0.55617 0.56454 0.58083 0.63905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.26453168D-07. 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: 1.46400 -0.22410 -0.25014 -0.26693 0.35950 RFO-DIIS coefs: -0.07924 -0.03794 0.03486 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00163478 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67159 -0.00010 -0.00022 -0.00008 -0.00030 2.67129 R2 2.82022 -0.00000 0.00022 -0.00015 0.00007 2.82029 R3 5.17025 -0.00002 0.00091 0.00011 0.00101 5.17127 R4 2.81598 -0.00001 -0.00021 0.00002 -0.00019 2.81579 R5 2.70798 -0.00001 -0.00002 0.00001 -0.00001 2.70797 R6 2.70514 -0.00002 -0.00013 0.00006 -0.00007 2.70506 R7 2.60784 -0.00000 -0.00003 0.00000 -0.00002 2.60781 R8 2.04751 0.00000 0.00003 -0.00000 0.00003 2.04754 R9 2.65578 -0.00000 -0.00007 0.00003 -0.00004 2.65574 R10 2.05009 -0.00000 0.00002 -0.00001 0.00001 2.05010 R11 2.65242 0.00002 0.00006 -0.00000 0.00005 2.65248 R12 2.05295 -0.00000 0.00002 -0.00002 0.00001 2.05295 R13 2.61117 -0.00000 -0.00006 0.00003 -0.00003 2.61114 R14 2.05007 -0.00000 0.00001 -0.00001 0.00000 2.05007 R15 2.04695 -0.00000 0.00003 -0.00003 0.00000 2.04695 R16 2.05793 -0.00001 0.00000 -0.00001 -0.00000 2.05792 R17 2.05261 -0.00001 0.00000 -0.00001 -0.00001 2.05260 R18 3.74538 0.00003 0.00038 -0.00019 0.00019 3.74558 R19 2.06899 -0.00003 -0.00002 0.00001 -0.00001 2.06898 R20 2.08351 0.00005 0.00026 -0.00004 0.00022 2.08373 R21 2.05797 -0.00002 -0.00009 -0.00002 -0.00011 2.05786 A1 2.12199 0.00000 -0.00005 -0.00003 -0.00009 2.12189 A2 1.96044 0.00001 -0.00009 0.00022 0.00013 1.96057 A3 2.16142 0.00005 0.00039 0.00005 0.00044 2.16185 A4 1.99959 -0.00005 -0.00035 -0.00001 -0.00035 1.99924 A5 1.87347 -0.00005 0.00034 -0.00033 0.00001 1.87348 A6 2.11451 -0.00001 -0.00007 -0.00000 -0.00008 2.11443 A7 2.10616 0.00000 0.00004 -0.00001 0.00003 2.10619 A8 2.06229 0.00001 0.00003 0.00001 0.00004 2.06233 A9 2.10539 -0.00000 -0.00000 -0.00001 -0.00001 2.10538 A10 2.09639 -0.00000 -0.00008 -0.00003 -0.00011 2.09628 A11 2.07987 0.00000 0.00003 0.00004 0.00008 2.07995 A12 2.09096 -0.00000 -0.00002 0.00001 -0.00002 2.09094 A13 2.09707 -0.00000 -0.00006 0.00001 -0.00005 2.09702 A14 2.09515 0.00001 0.00008 -0.00002 0.00007 2.09522 A15 2.11113 -0.00000 -0.00000 0.00001 0.00000 2.11113 A16 2.08568 0.00001 0.00009 -0.00002 0.00007 2.08575 A17 2.08634 -0.00000 -0.00009 0.00002 -0.00007 2.08627 A18 2.09042 -0.00000 0.00000 0.00000 0.00001 2.09042 A19 2.09592 -0.00000 -0.00005 0.00000 -0.00005 2.09588 A20 2.09683 0.00000 0.00005 -0.00001 0.00004 2.09687 A21 2.10569 -0.00001 -0.00001 -0.00002 -0.00003 2.10565 A22 2.09790 0.00001 0.00008 0.00001 0.00009 2.09799 A23 2.07901 -0.00001 -0.00009 0.00002 -0.00007 2.07894 A24 1.96194 -0.00002 -0.00013 -0.00003 -0.00015 1.96179 A25 2.01809 0.00002 -0.00007 0.00004 -0.00004 2.01805 A26 1.93407 -0.00001 -0.00002 -0.00003 -0.00005 1.93402 A27 1.85641 0.00001 -0.00008 -0.00003 -0.00009 1.85632 A28 1.88153 0.00002 0.00012 -0.00014 -0.00003 1.88150 A29 1.91589 0.00002 -0.00004 0.00002 -0.00003 1.91586 A30 1.89133 -0.00006 -0.00050 -0.00010 -0.00061 1.89072 A31 2.00003 0.00004 0.00059 0.00003 0.00062 2.00065 A32 1.85518 0.00000 -0.00034 -0.00005 -0.00039 1.85479 A33 1.90222 -0.00001 0.00017 0.00006 0.00023 1.90245 A34 1.89357 0.00001 0.00006 0.00004 0.00010 1.89367 D1 -0.14138 -0.00002 -0.00161 0.00013 -0.00148 -0.14286 D2 2.97694 -0.00003 -0.00158 -0.00019 -0.00176 2.97518 D3 0.72653 0.00000 -0.00180 0.00010 -0.00170 0.72483 D4 -2.43834 -0.00000 -0.00176 -0.00022 -0.00198 -2.44033 D5 3.02249 -0.00001 -0.00090 -0.00012 -0.00102 3.02147 D6 -0.14238 -0.00002 -0.00086 -0.00044 -0.00131 -0.14368 D7 -2.70660 0.00000 -0.00015 0.00035 0.00020 -2.70640 D8 -0.46177 0.00000 -0.00038 0.00032 -0.00006 -0.46182 D9 0.41464 -0.00000 -0.00079 0.00059 -0.00021 0.41444 D10 2.65948 -0.00001 -0.00102 0.00056 -0.00046 2.65902 D11 -2.53771 -0.00002 0.00317 0.00007 0.00324 -2.53447 D12 1.72632 0.00000 0.00389 0.00017 0.00406 1.73038 D13 -0.39076 0.00001 0.00380 0.00018 0.00397 -0.38679 D14 0.62475 -0.00001 0.00384 -0.00017 0.00366 0.62841 D15 -1.39440 0.00001 0.00455 -0.00007 0.00448 -1.38992 D16 2.77170 0.00002 0.00446 -0.00006 0.00439 2.77610 D17 -0.20752 -0.00001 0.00385 0.00007 0.00392 -0.20360 D18 -2.22668 0.00001 0.00456 0.00017 0.00474 -2.22194 D19 1.93943 0.00002 0.00447 0.00018 0.00465 1.94408 D20 3.10990 -0.00001 -0.00017 -0.00057 -0.00073 3.10917 D21 -0.09178 -0.00002 -0.00100 -0.00039 -0.00139 -0.09317 D22 -0.00898 -0.00001 -0.00020 -0.00025 -0.00046 -0.00944 D23 3.07252 -0.00002 -0.00103 -0.00008 -0.00111 3.07141 D24 -3.08791 0.00001 0.00025 0.00044 0.00069 -3.08721 D25 0.01631 0.00001 -0.00032 0.00052 0.00019 0.01650 D26 0.03109 0.00001 0.00029 0.00013 0.00042 0.03151 D27 3.13531 0.00000 -0.00029 0.00020 -0.00008 3.13523 D28 -0.01412 0.00000 -0.00006 0.00020 0.00014 -0.01398 D29 3.12226 0.00000 0.00004 0.00008 0.00013 3.12238 D30 -3.09619 0.00001 0.00076 0.00003 0.00079 -3.09539 D31 0.04019 0.00001 0.00087 -0.00009 0.00078 0.04097 D32 0.01622 0.00000 0.00026 -0.00002 0.00023 0.01645 D33 -3.13348 0.00000 0.00016 -0.00002 0.00014 -3.13334 D34 -3.12017 0.00000 0.00015 0.00010 0.00025 -3.11992 D35 0.01332 0.00000 0.00005 0.00010 0.00015 0.01347 D36 0.00582 -0.00001 -0.00017 -0.00010 -0.00027 0.00554 D37 3.14126 -0.00001 -0.00024 -0.00010 -0.00034 3.14093 D38 -3.12767 -0.00000 -0.00008 -0.00010 -0.00018 -3.12785 D39 0.00778 -0.00000 -0.00014 -0.00010 -0.00024 0.00753 D40 -0.02959 -0.00000 -0.00010 0.00004 -0.00006 -0.02965 D41 -3.13420 0.00000 0.00046 -0.00003 0.00043 -3.13377 D42 3.11816 0.00000 -0.00004 0.00004 0.00000 3.11816 D43 0.01354 0.00001 0.00052 -0.00003 0.00049 0.01403 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005904 0.001800 NO RMS Displacement 0.001635 0.001200 NO Predicted change in Energy=-1.603018D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239729 0.050662 0.053388 2 6 0 0.124099 0.022916 1.461961 3 6 0 0.888091 -0.898046 2.250395 4 6 0 0.795396 -0.890208 3.627252 5 6 0 -0.042761 0.039872 4.265593 6 6 0 -0.806348 0.953172 3.521957 7 6 0 -0.741887 0.937778 2.141791 8 1 0 -1.330048 1.652150 1.578713 9 1 0 -1.449171 1.664656 4.029373 10 1 0 -0.106171 0.046849 5.350094 11 1 0 1.363729 -1.602704 4.215705 12 1 0 1.503634 -1.647178 1.766753 13 6 0 1.283044 -0.742266 -0.660837 14 1 0 1.537010 -0.316055 -1.630261 15 1 0 2.179955 -0.961598 -0.088777 16 35 0 0.364303 -2.459452 -1.029356 17 6 0 -0.627358 0.874979 -0.834826 18 1 0 -0.811002 0.340714 -1.772669 19 1 0 -0.076322 1.791343 -1.104074 20 1 0 -1.582407 1.162037 -0.397405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413584 0.000000 3 C 2.479367 1.432998 0.000000 4 C 3.737179 2.443956 1.379995 0.000000 5 C 4.221681 2.808644 2.409813 1.405360 0.000000 6 C 3.733601 2.444318 2.813361 2.444325 1.403630 7 C 2.472241 1.431458 2.457412 2.812715 2.409471 8 H 2.712117 2.186911 3.445983 3.895845 3.387606 9 H 4.611488 3.429591 3.898076 3.424488 2.161877 10 H 5.307990 3.895019 3.389619 2.158491 1.086376 11 H 4.617562 3.429639 2.141311 1.084864 2.163044 12 H 2.723185 2.187517 1.083514 2.129803 3.388463 13 C 1.492433 2.536716 2.942029 4.318263 5.161319 14 H 2.156871 3.416586 3.977349 5.340514 6.114201 15 H 2.193025 2.756918 2.672953 3.966228 4.990385 16 Br 2.736517 3.525125 3.670029 4.932785 5.869311 17 C 1.490054 2.562407 3.867660 5.005023 5.201291 18 H 2.126652 3.382047 4.539437 5.766700 6.094367 19 H 2.114138 3.122826 4.406288 5.507818 5.648195 20 H 2.181410 2.768935 4.166311 5.105244 5.037193 6 7 8 9 10 6 C 0.000000 7 C 1.381756 0.000000 8 H 2.130500 1.083198 0.000000 9 H 1.084851 2.142795 2.453586 0.000000 10 H 2.157257 3.389853 4.277638 2.482993 0.000000 11 H 3.423890 3.897279 4.980385 4.315411 2.483641 12 H 3.895970 3.444564 4.353238 4.980638 4.278029 13 C 4.973514 3.844167 4.192500 5.937706 6.219640 14 H 5.800656 4.581904 4.731951 6.698653 7.180327 15 H 5.061793 4.137659 4.683195 6.084975 5.985370 16 Br 5.807829 4.777133 5.155397 6.774046 6.870246 17 C 4.361159 2.979481 2.631147 4.995939 6.261843 18 H 5.329933 3.960335 3.636073 5.985297 7.163581 19 H 4.757692 3.421577 2.964549 5.315360 6.685839 20 H 4.000911 2.684079 2.051569 4.457213 6.037935 11 12 13 14 15 11 H 0.000000 12 H 2.453348 0.000000 13 C 4.952527 2.600139 0.000000 14 H 5.988389 3.648658 1.089007 0.000000 15 H 4.427844 2.090555 1.086191 1.790608 0.000000 16 Br 5.407729 3.126674 1.982075 2.516044 2.534729 17 C 5.967512 4.203643 2.509061 2.595335 3.436657 18 H 6.660852 4.672983 2.606539 2.442291 3.671149 19 H 6.472507 4.749878 2.909211 2.705705 3.701391 20 H 6.132234 4.700949 3.450590 3.665440 4.331333 16 17 18 19 20 16 Br 0.000000 17 C 3.484202 0.000000 18 H 3.126466 1.094858 0.000000 19 H 4.274224 1.102660 1.758152 0.000000 20 H 4.159834 1.088971 1.777916 1.778679 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 -0.184452 -0.999915 0.419681 2 6 0 1.056992 -0.364514 0.188805 3 6 0 1.241295 1.027799 0.473370 4 6 0 2.468504 1.628540 0.279834 5 6 0 3.553852 0.866179 -0.184773 6 6 0 3.405452 -0.498963 -0.475535 7 6 0 2.175093 -1.105809 -0.310598 8 1 0 2.074346 -2.161518 -0.531158 9 1 0 4.252733 -1.073863 -0.834014 10 1 0 4.519750 1.342328 -0.328076 11 1 0 2.594738 2.687122 0.480830 12 1 0 0.400801 1.633677 0.790364 13 6 0 -1.297192 -0.305639 1.131822 14 1 0 -1.984676 -1.003413 1.607650 15 1 0 -0.996644 0.473886 1.825956 16 35 0 -2.304909 0.552351 -0.343638 17 6 0 -0.489216 -2.400106 0.011212 18 1 0 -1.539668 -2.478494 -0.287314 19 1 0 -0.368872 -3.052322 0.892116 20 1 0 0.137326 -2.785122 -0.791947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9121777 0.5087971 0.4321156 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 719.9526401714 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-13362/533289/Gau-23136.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000054 0.000002 -0.000077 Ang= -0.01 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=0.57D-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 0.000015223 -0.000017100 0.000017906 2 6 -0.000006321 -0.000006525 -0.000010151 3 6 0.000011312 -0.000008489 -0.000003785 4 6 0.000013584 -0.000011041 -0.000000543 5 6 -0.000011335 0.000007932 0.000009731 6 6 -0.000001492 0.000002991 0.000014844 7 6 -0.000010512 0.000020411 -0.000006426 8 1 -0.000003568 -0.000005111 -0.000001169 9 1 0.000000507 -0.000001254 -0.000001673 10 1 0.000004453 0.000000510 -0.000002260 11 1 -0.000003418 -0.000000180 -0.000001010 12 1 -0.000008919 -0.000005102 -0.000001478 13 6 0.000014339 -0.000002127 -0.000009104 14 1 0.000000767 -0.000000049 0.000004236 15 1 -0.000002534 0.000004046 -0.000005519 16 35 -0.000006783 0.000021367 0.000003509 17 6 0.000003042 0.000015172 -0.000009960 18 1 -0.000000520 -0.000005594 0.000001278 19 1 -0.000007854 -0.000009360 -0.000001037 20 1 0.000000030 -0.000000495 0.000002611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021367 RMS 0.000008403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019636 RMS 0.000005767 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= -3.26D-07 DEPred=-1.60D-07 R= 2.03D+00 Trust test= 2.03D+00 RLast= 1.34D-02 DXMaxT set to 2.80D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00062 0.00643 0.01159 0.01487 0.01936 Eigenvalues --- 0.02310 0.02490 0.02812 0.02851 0.02853 Eigenvalues --- 0.02857 0.02860 0.02881 0.05095 0.05220 Eigenvalues --- 0.05902 0.07309 0.10628 0.13043 0.15693 Eigenvalues --- 0.15829 0.15949 0.15992 0.16001 0.16022 Eigenvalues --- 0.16117 0.16219 0.16480 0.17234 0.21597 Eigenvalues --- 0.21962 0.22490 0.23150 0.25770 0.30347 Eigenvalues --- 0.32000 0.32193 0.32223 0.32492 0.32757 Eigenvalues --- 0.33039 0.33217 0.33248 0.33347 0.34833 Eigenvalues --- 0.35914 0.39183 0.44344 0.50770 0.52298 Eigenvalues --- 0.55864 0.56505 0.57970 0.64336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.30580007D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.19856 -0.16567 -0.03733 0.00708 -0.01755 RFO-DIIS coefs: 0.01492 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041582 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67129 -0.00000 -0.00006 0.00007 0.00002 2.67130 R2 2.82029 0.00001 0.00001 0.00001 0.00002 2.82031 R3 5.17127 -0.00002 0.00007 -0.00023 -0.00015 5.17111 R4 2.81579 0.00001 -0.00004 0.00005 0.00000 2.81580 R5 2.70797 0.00001 -0.00001 0.00001 0.00000 2.70798 R6 2.70506 0.00002 -0.00002 0.00003 0.00001 2.70507 R7 2.60781 0.00001 -0.00000 0.00001 0.00001 2.60782 R8 2.04754 -0.00000 0.00001 0.00000 0.00001 2.04755 R9 2.65574 0.00002 -0.00001 0.00003 0.00002 2.65577 R10 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R11 2.65248 0.00000 0.00001 -0.00001 0.00001 2.65248 R12 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 R13 2.61114 0.00001 -0.00000 0.00003 0.00002 2.61117 R14 2.05007 -0.00000 -0.00000 0.00000 -0.00000 2.05007 R15 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 R16 2.05792 -0.00000 -0.00000 -0.00000 -0.00000 2.05792 R17 2.05260 -0.00001 -0.00001 -0.00000 -0.00001 2.05259 R18 3.74558 -0.00000 0.00006 -0.00003 0.00003 3.74561 R19 2.06898 0.00000 -0.00002 0.00003 0.00001 2.06899 R20 2.08373 -0.00001 0.00006 -0.00007 -0.00001 2.08372 R21 2.05786 0.00000 -0.00003 0.00002 -0.00001 2.05785 A1 2.12189 0.00001 -0.00003 0.00005 0.00002 2.12191 A2 1.96057 0.00001 0.00000 0.00004 0.00005 1.96062 A3 2.16185 -0.00000 0.00010 -0.00007 0.00002 2.16188 A4 1.99924 -0.00001 -0.00007 0.00003 -0.00004 1.99919 A5 1.87348 -0.00001 0.00002 -0.00009 -0.00006 1.87341 A6 2.11443 -0.00000 -0.00001 -0.00003 -0.00004 2.11440 A7 2.10619 -0.00000 -0.00001 0.00000 -0.00000 2.10619 A8 2.06233 0.00000 0.00001 0.00002 0.00004 2.06237 A9 2.10538 -0.00000 -0.00000 -0.00002 -0.00002 2.10536 A10 2.09628 -0.00000 -0.00003 -0.00001 -0.00004 2.09624 A11 2.07995 0.00000 0.00002 0.00002 0.00005 2.07999 A12 2.09094 0.00000 -0.00000 0.00000 -0.00000 2.09094 A13 2.09702 0.00000 -0.00001 0.00001 -0.00000 2.09702 A14 2.09522 -0.00000 0.00002 -0.00002 0.00000 2.09522 A15 2.11113 0.00000 -0.00000 0.00001 0.00001 2.11114 A16 2.08575 -0.00000 0.00002 -0.00002 -0.00001 2.08575 A17 2.08627 0.00000 -0.00002 0.00002 -0.00000 2.08627 A18 2.09042 -0.00000 -0.00000 -0.00000 -0.00000 2.09042 A19 2.09588 0.00000 -0.00001 0.00002 0.00000 2.09588 A20 2.09687 -0.00000 0.00001 -0.00002 -0.00000 2.09687 A21 2.10565 -0.00000 -0.00001 -0.00002 -0.00003 2.10563 A22 2.09799 0.00000 0.00002 -0.00002 0.00000 2.09799 A23 2.07894 0.00000 -0.00001 0.00003 0.00002 2.07896 A24 1.96179 -0.00000 -0.00001 0.00001 -0.00000 1.96179 A25 2.01805 0.00000 0.00001 -0.00002 -0.00001 2.01804 A26 1.93402 -0.00000 -0.00000 0.00002 0.00002 1.93404 A27 1.85632 0.00000 -0.00002 0.00004 0.00002 1.85634 A28 1.88150 0.00001 0.00001 0.00006 0.00007 1.88157 A29 1.91586 -0.00001 0.00003 -0.00012 -0.00008 1.91578 A30 1.89072 0.00001 -0.00018 0.00021 0.00004 1.89076 A31 2.00065 -0.00000 0.00014 -0.00014 -0.00000 2.00065 A32 1.85479 0.00000 -0.00009 0.00004 -0.00004 1.85475 A33 1.90245 0.00000 0.00007 -0.00004 0.00003 1.90247 A34 1.89367 -0.00000 -0.00000 0.00007 0.00006 1.89373 D1 -0.14286 -0.00001 -0.00043 -0.00001 -0.00045 -0.14330 D2 2.97518 -0.00001 -0.00055 -0.00002 -0.00056 2.97461 D3 0.72483 0.00001 -0.00043 0.00007 -0.00036 0.72447 D4 -2.44033 0.00000 -0.00054 0.00007 -0.00047 -2.44080 D5 3.02147 -0.00001 -0.00029 -0.00010 -0.00038 3.02109 D6 -0.14368 -0.00001 -0.00040 -0.00010 -0.00050 -0.14418 D7 -2.70640 -0.00000 0.00002 0.00004 0.00006 -2.70635 D8 -0.46182 0.00000 0.00001 0.00006 0.00007 -0.46175 D9 0.41444 0.00000 -0.00012 0.00012 -0.00000 0.41443 D10 2.65902 0.00000 -0.00012 0.00013 0.00001 2.65903 D11 -2.53447 0.00000 0.00049 0.00020 0.00070 -2.53377 D12 1.73038 0.00000 0.00068 0.00010 0.00077 1.73115 D13 -0.38679 0.00000 0.00071 -0.00005 0.00066 -0.38612 D14 0.62841 0.00000 0.00063 0.00013 0.00076 0.62917 D15 -1.38992 0.00000 0.00082 0.00002 0.00084 -1.38908 D16 2.77610 -0.00000 0.00085 -0.00013 0.00073 2.77682 D17 -0.20360 0.00000 0.00062 0.00009 0.00072 -0.20288 D18 -2.22194 -0.00000 0.00081 -0.00001 0.00079 -2.22114 D19 1.94408 -0.00000 0.00084 -0.00016 0.00068 1.94476 D20 3.10917 -0.00000 -0.00024 -0.00003 -0.00027 3.10889 D21 -0.09317 -0.00001 -0.00046 -0.00007 -0.00053 -0.09369 D22 -0.00944 -0.00000 -0.00013 -0.00003 -0.00016 -0.00960 D23 3.07141 -0.00001 -0.00035 -0.00006 -0.00041 3.07100 D24 -3.08721 0.00000 0.00024 0.00007 0.00031 -3.08690 D25 0.01650 0.00000 0.00009 0.00009 0.00018 0.01669 D26 0.03151 0.00000 0.00013 0.00007 0.00020 0.03171 D27 3.13523 0.00000 -0.00002 0.00008 0.00007 3.13529 D28 -0.01398 0.00000 0.00003 -0.00003 0.00000 -0.01398 D29 3.12238 -0.00000 0.00003 -0.00007 -0.00004 3.12234 D30 -3.09539 0.00000 0.00025 0.00001 0.00025 -3.09514 D31 0.04097 0.00000 0.00024 -0.00003 0.00021 0.04119 D32 0.01645 0.00000 0.00008 0.00005 0.00012 0.01657 D33 -3.13334 0.00000 0.00005 0.00005 0.00010 -3.13324 D34 -3.11992 0.00000 0.00008 0.00008 0.00017 -3.11976 D35 0.01347 0.00000 0.00005 0.00009 0.00014 0.01361 D36 0.00554 -0.00000 -0.00008 -0.00001 -0.00009 0.00546 D37 3.14093 -0.00000 -0.00010 0.00000 -0.00009 3.14084 D38 -3.12785 -0.00000 -0.00005 -0.00001 -0.00006 -3.12791 D39 0.00753 -0.00000 -0.00007 -0.00000 -0.00007 0.00747 D40 -0.02965 -0.00000 -0.00003 -0.00005 -0.00008 -0.02972 D41 -3.13377 -0.00000 0.00012 -0.00007 0.00005 -3.13372 D42 3.11816 -0.00000 -0.00001 -0.00006 -0.00007 3.11809 D43 0.01403 -0.00000 0.00014 -0.00008 0.00006 0.01409 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001459 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-2.150034D-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) 1.4924 -DE/DX = 0.0 ! ! R3 R(1,16) 2.7365 -DE/DX = 0.0 ! ! R4 R(1,17) 1.4901 -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) 1.0849 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0832 -DE/DX = 0.0 ! ! R16 R(13,14) 1.089 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0862 -DE/DX = 0.0 ! ! R18 R(13,16) 1.9821 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0949 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1027 -DE/DX = 0.0 ! ! R21 R(17,20) 1.089 -DE/DX = 0.0 ! ! A1 A(2,1,13) 121.5756 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.3326 -DE/DX = 0.0 ! ! A3 A(2,1,17) 123.8651 -DE/DX = 0.0 ! ! A4 A(13,1,17) 114.5478 -DE/DX = 0.0 ! ! A5 A(16,1,17) 107.3423 -DE/DX = 0.0 ! ! A6 A(1,2,3) 121.1482 -DE/DX = 0.0 ! ! A7 A(1,2,7) 120.6758 -DE/DX = 0.0 ! ! A8 A(3,2,7) 118.1628 -DE/DX = 0.0 ! ! A9 A(2,3,4) 120.6296 -DE/DX = 0.0 ! ! A10 A(2,3,12) 120.1081 -DE/DX = 0.0 ! ! A11 A(4,3,12) 119.1722 -DE/DX = 0.0 ! ! A12 A(3,4,5) 119.8021 -DE/DX = 0.0 ! ! A13 A(3,4,11) 120.1502 -DE/DX = 0.0 ! ! A14 A(5,4,11) 120.0471 -DE/DX = 0.0 ! ! A15 A(4,5,6) 120.9589 -DE/DX = 0.0 ! ! A16 A(4,5,10) 119.5048 -DE/DX = 0.0 ! ! A17 A(6,5,10) 119.5346 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.7725 -DE/DX = 0.0 ! ! A19 A(5,6,9) 120.0848 -DE/DX = 0.0 ! ! A20 A(7,6,9) 120.1417 -DE/DX = 0.0 ! ! A21 A(2,7,6) 120.645 -DE/DX = 0.0 ! ! A22 A(2,7,8) 120.2058 -DE/DX = 0.0 ! ! A23 A(6,7,8) 119.1142 -DE/DX = 0.0 ! ! A24 A(1,13,14) 112.4022 -DE/DX = 0.0 ! ! A25 A(1,13,15) 115.6257 -DE/DX = 0.0 ! ! A26 A(14,13,15) 110.8115 -DE/DX = 0.0 ! ! A27 A(14,13,16) 106.3593 -DE/DX = 0.0 ! ! A28 A(15,13,16) 107.8021 -DE/DX = 0.0 ! ! A29 A(1,17,18) 109.7709 -DE/DX = 0.0 ! ! A30 A(1,17,19) 108.3305 -DE/DX = 0.0 ! ! A31 A(1,17,20) 114.629 -DE/DX = 0.0 ! ! A32 A(18,17,19) 106.2717 -DE/DX = 0.0 ! ! A33 A(18,17,20) 109.0022 -DE/DX = 0.0 ! ! A34 A(19,17,20) 108.4992 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -8.185 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 170.4651 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 41.5295 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -139.8204 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 173.1175 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -8.2324 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -155.0655 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -26.4606 -DE/DX = 0.0 ! ! D9 D(17,1,13,14) 23.7454 -DE/DX = 0.0 ! ! D10 D(17,1,13,15) 152.3504 -DE/DX = 0.0 ! ! D11 D(2,1,17,18) -145.2145 -DE/DX = 0.0 ! ! D12 D(2,1,17,19) 99.1435 -DE/DX = 0.0 ! ! D13 D(2,1,17,20) -22.1614 -DE/DX = 0.0 ! ! D14 D(13,1,17,18) 36.0055 -DE/DX = 0.0 ! ! D15 D(13,1,17,19) -79.6366 -DE/DX = 0.0 ! ! D16 D(13,1,17,20) 159.0586 -DE/DX = 0.0 ! ! D17 D(16,1,17,18) -11.6655 -DE/DX = 0.0 ! ! D18 D(16,1,17,19) -127.3075 -DE/DX = 0.0 ! ! D19 D(16,1,17,20) 111.3876 -DE/DX = 0.0 ! ! D20 D(1,2,3,4) 178.1422 -DE/DX = 0.0 ! ! D21 D(1,2,3,12) -5.3381 -DE/DX = 0.0 ! ! D22 D(7,2,3,4) -0.5409 -DE/DX = 0.0 ! ! D23 D(7,2,3,12) 175.9788 -DE/DX = 0.0 ! ! D24 D(1,2,7,6) -176.8844 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) 0.9456 -DE/DX = 0.0 ! ! D26 D(3,2,7,6) 1.8052 -DE/DX = 0.0 ! ! D27 D(3,2,7,8) 179.6352 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -0.8011 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 178.8994 -DE/DX = 0.0 ! ! D30 D(12,3,4,5) -177.353 -DE/DX = 0.0 ! ! D31 D(12,3,4,11) 2.3475 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 0.9424 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) -179.5272 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -178.7583 -DE/DX = 0.0 ! ! D35 D(11,4,5,10) 0.772 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 0.3176 -DE/DX = 0.0 ! ! D37 D(4,5,6,9) 179.9619 -DE/DX = 0.0 ! ! D38 D(10,5,6,7) -179.2126 -DE/DX = 0.0 ! ! D39 D(10,5,6,9) 0.4317 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) -1.6985 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) -179.552 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) 178.6573 -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 0.239729 0.050662 0.053388 2 6 0 0.124099 0.022916 1.461961 3 6 0 0.888091 -0.898046 2.250395 4 6 0 0.795396 -0.890208 3.627252 5 6 0 -0.042761 0.039872 4.265593 6 6 0 -0.806348 0.953172 3.521957 7 6 0 -0.741887 0.937778 2.141791 8 1 0 -1.330048 1.652150 1.578713 9 1 0 -1.449171 1.664656 4.029373 10 1 0 -0.106171 0.046849 5.350094 11 1 0 1.363729 -1.602704 4.215705 12 1 0 1.503634 -1.647178 1.766753 13 6 0 1.283044 -0.742266 -0.660837 14 1 0 1.537010 -0.316055 -1.630261 15 1 0 2.179955 -0.961598 -0.088777 16 35 0 0.364303 -2.459452 -1.029356 17 6 0 -0.627358 0.874979 -0.834826 18 1 0 -0.811002 0.340714 -1.772669 19 1 0 -0.076322 1.791343 -1.104074 20 1 0 -1.582407 1.162037 -0.397405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413584 0.000000 3 C 2.479367 1.432998 0.000000 4 C 3.737179 2.443956 1.379995 0.000000 5 C 4.221681 2.808644 2.409813 1.405360 0.000000 6 C 3.733601 2.444318 2.813361 2.444325 1.403630 7 C 2.472241 1.431458 2.457412 2.812715 2.409471 8 H 2.712117 2.186911 3.445983 3.895845 3.387606 9 H 4.611488 3.429591 3.898076 3.424488 2.161877 10 H 5.307990 3.895019 3.389619 2.158491 1.086376 11 H 4.617562 3.429639 2.141311 1.084864 2.163044 12 H 2.723185 2.187517 1.083514 2.129803 3.388463 13 C 1.492433 2.536716 2.942029 4.318263 5.161319 14 H 2.156871 3.416586 3.977349 5.340514 6.114201 15 H 2.193025 2.756918 2.672953 3.966228 4.990385 16 Br 2.736517 3.525125 3.670029 4.932785 5.869311 17 C 1.490054 2.562407 3.867660 5.005023 5.201291 18 H 2.126652 3.382047 4.539437 5.766700 6.094367 19 H 2.114138 3.122826 4.406288 5.507818 5.648195 20 H 2.181410 2.768935 4.166311 5.105244 5.037193 6 7 8 9 10 6 C 0.000000 7 C 1.381756 0.000000 8 H 2.130500 1.083198 0.000000 9 H 1.084851 2.142795 2.453586 0.000000 10 H 2.157257 3.389853 4.277638 2.482993 0.000000 11 H 3.423890 3.897279 4.980385 4.315411 2.483641 12 H 3.895970 3.444564 4.353238 4.980638 4.278029 13 C 4.973514 3.844167 4.192500 5.937706 6.219640 14 H 5.800656 4.581904 4.731951 6.698653 7.180327 15 H 5.061793 4.137659 4.683195 6.084975 5.985370 16 Br 5.807829 4.777133 5.155397 6.774046 6.870246 17 C 4.361159 2.979481 2.631147 4.995939 6.261843 18 H 5.329933 3.960335 3.636073 5.985297 7.163581 19 H 4.757692 3.421577 2.964549 5.315360 6.685839 20 H 4.000911 2.684079 2.051569 4.457213 6.037935 11 12 13 14 15 11 H 0.000000 12 H 2.453348 0.000000 13 C 4.952527 2.600139 0.000000 14 H 5.988389 3.648658 1.089007 0.000000 15 H 4.427844 2.090555 1.086191 1.790608 0.000000 16 Br 5.407729 3.126674 1.982075 2.516044 2.534729 17 C 5.967512 4.203643 2.509061 2.595335 3.436657 18 H 6.660852 4.672983 2.606539 2.442291 3.671149 19 H 6.472507 4.749878 2.909211 2.705705 3.701391 20 H 6.132234 4.700949 3.450590 3.665440 4.331333 16 17 18 19 20 16 Br 0.000000 17 C 3.484202 0.000000 18 H 3.126466 1.094858 0.000000 19 H 4.274224 1.102660 1.758152 0.000000 20 H 4.159834 1.088971 1.777916 1.778679 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 -0.184452 -0.999915 0.419681 2 6 0 1.056992 -0.364514 0.188805 3 6 0 1.241295 1.027799 0.473370 4 6 0 2.468504 1.628540 0.279834 5 6 0 3.553852 0.866179 -0.184773 6 6 0 3.405452 -0.498963 -0.475535 7 6 0 2.175093 -1.105809 -0.310598 8 1 0 2.074346 -2.161518 -0.531158 9 1 0 4.252733 -1.073863 -0.834014 10 1 0 4.519750 1.342328 -0.328076 11 1 0 2.594738 2.687122 0.480830 12 1 0 0.400801 1.633677 0.790364 13 6 0 -1.297192 -0.305639 1.131822 14 1 0 -1.984676 -1.003413 1.607650 15 1 0 -0.996644 0.473886 1.825956 16 35 0 -2.304909 0.552351 -0.343638 17 6 0 -0.489216 -2.400106 0.011212 18 1 0 -1.539668 -2.478494 -0.287314 19 1 0 -0.368872 -3.052322 0.892116 20 1 0 0.137326 -2.785122 -0.791947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9121777 0.5087971 0.4321156 ********************************************************************** 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 -- -483.06614 -62.02814 -56.54914 -56.54478 -56.54454 Alpha occ. eigenvalues -- -10.45550 -10.41579 -10.39490 -10.38649 -10.38578 Alpha occ. eigenvalues -- -10.38562 -10.36690 -10.36680 -10.36396 -8.73920 Alpha occ. eigenvalues -- -6.69435 -6.67988 -6.67891 -2.80965 -2.80588 Alpha occ. eigenvalues -- -2.80511 -2.79357 -2.79356 -1.05620 -1.01271 Alpha occ. eigenvalues -- -0.94823 -0.93057 -0.91140 -0.85365 -0.81277 Alpha occ. eigenvalues -- -0.78056 -0.73414 -0.69705 -0.64977 -0.64905 Alpha occ. eigenvalues -- -0.62347 -0.61261 -0.60604 -0.59204 -0.57133 Alpha occ. eigenvalues -- -0.55987 -0.55177 -0.54035 -0.53179 -0.51491 Alpha occ. eigenvalues -- -0.45746 -0.43568 -0.43255 -0.42679 Alpha virt. eigenvalues -- -0.30028 -0.17696 -0.17353 -0.13429 -0.07081 Alpha virt. eigenvalues -- -0.03820 -0.03466 -0.02781 -0.02126 -0.01482 Alpha virt. eigenvalues -- 0.01356 0.01533 0.01919 0.04051 0.05018 Alpha virt. eigenvalues -- 0.06750 0.07440 0.10220 0.13435 0.13762 Alpha virt. eigenvalues -- 0.16145 0.19004 0.21585 0.27051 0.28040 Alpha virt. eigenvalues -- 0.29127 0.30091 0.32092 0.32148 0.33252 Alpha virt. eigenvalues -- 0.34796 0.35275 0.37043 0.37578 0.38366 Alpha virt. eigenvalues -- 0.39085 0.39565 0.41415 0.41858 0.42431 Alpha virt. eigenvalues -- 0.43115 0.44359 0.45099 0.46724 0.48627 Alpha virt. eigenvalues -- 0.52038 0.54225 0.54829 0.57767 0.59040 Alpha virt. eigenvalues -- 0.62175 0.63356 0.64953 0.66613 0.67976 Alpha virt. eigenvalues -- 0.69299 0.71321 0.72289 0.75118 0.76038 Alpha virt. eigenvalues -- 0.76960 0.77392 0.80776 0.81684 0.82268 Alpha virt. eigenvalues -- 0.85045 0.86792 0.92199 0.93215 0.97400 Alpha virt. eigenvalues -- 1.00207 1.02036 1.06917 1.09307 1.11418 Alpha virt. eigenvalues -- 1.20862 1.23893 1.24400 1.25036 1.29134 Alpha virt. eigenvalues -- 1.30520 1.31030 1.31335 1.33742 1.38911 Alpha virt. eigenvalues -- 1.44430 1.57908 1.59417 1.60781 1.63344 Alpha virt. eigenvalues -- 1.64671 1.69971 1.73213 1.73873 1.76483 Alpha virt. eigenvalues -- 1.78916 1.83081 1.86563 1.88883 1.92122 Alpha virt. eigenvalues -- 1.94054 1.95265 1.97039 1.99486 2.00510 Alpha virt. eigenvalues -- 2.04907 2.07847 2.10905 2.13628 2.16542 Alpha virt. eigenvalues -- 2.18679 2.27670 2.29231 2.37687 2.38753 Alpha virt. eigenvalues -- 2.41984 2.45209 2.46300 2.56132 2.58131 Alpha virt. eigenvalues -- 2.58989 2.69187 2.73936 2.96976 3.21507 Alpha virt. eigenvalues -- 3.89155 3.92083 3.94172 3.97378 4.08570 Alpha virt. eigenvalues -- 4.12285 4.14388 4.29532 4.53830 8.47780 Alpha virt. eigenvalues -- 73.13223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935837 0.474056 -0.052261 0.006996 0.000188 0.006822 2 C 0.474056 4.679848 0.467616 -0.016042 -0.029837 -0.016793 3 C -0.052261 0.467616 4.994700 0.531858 -0.032839 -0.038101 4 C 0.006996 -0.016042 0.531858 4.847726 0.516052 -0.028269 5 C 0.000188 -0.029837 -0.032839 0.516052 4.839992 0.518532 6 C 0.006822 -0.016793 -0.038101 -0.028269 0.518532 4.849346 7 C -0.048830 0.471500 -0.065254 -0.038088 -0.032800 0.527209 8 H -0.011672 -0.040347 0.004539 0.000106 0.004364 -0.033808 9 H -0.000166 0.002941 0.000525 0.003761 -0.034799 0.366390 10 H 0.000004 0.000506 0.004439 -0.035939 0.363653 -0.035939 11 H -0.000169 0.002922 -0.031906 0.365926 -0.034828 0.003734 12 H -0.014041 -0.037568 0.357346 -0.033339 0.004339 0.000104 13 C 0.323693 -0.038996 -0.013187 0.000404 -0.000008 -0.000180 14 H -0.033875 0.003544 0.000153 -0.000003 0.000000 0.000002 15 H -0.025304 -0.008852 0.005889 0.000223 -0.000008 0.000007 16 Br -0.016027 -0.007807 -0.003461 -0.000076 0.000013 0.000011 17 C 0.364993 -0.037356 0.006264 -0.000161 -0.000009 0.000574 18 H -0.027746 0.002477 -0.000099 0.000002 0.000000 -0.000004 19 H -0.020545 -0.002201 -0.000159 0.000005 0.000001 -0.000007 20 H -0.023686 -0.008791 -0.000150 0.000001 -0.000002 0.000264 7 8 9 10 11 12 1 C -0.048830 -0.011672 -0.000166 0.000004 -0.000169 -0.014041 2 C 0.471500 -0.040347 0.002941 0.000506 0.002922 -0.037568 3 C -0.065254 0.004539 0.000525 0.004439 -0.031906 0.357346 4 C -0.038088 0.000106 0.003761 -0.035939 0.365926 -0.033339 5 C -0.032800 0.004364 -0.034799 0.363653 -0.034828 0.004339 6 C 0.527209 -0.033808 0.366390 -0.035939 0.003734 0.000104 7 C 4.989175 0.360211 -0.032544 0.004372 0.000550 0.004543 8 H 0.360211 0.517051 -0.004373 -0.000139 0.000012 -0.000095 9 H -0.032544 -0.004373 0.496092 -0.004154 -0.000120 0.000012 10 H 0.004372 -0.000139 -0.004154 0.492675 -0.004141 -0.000137 11 H 0.000550 0.000012 -0.000120 -0.004141 0.495721 -0.004362 12 H 0.004543 -0.000095 0.000012 -0.000137 -0.004362 0.515853 13 C 0.006495 0.000052 0.000002 -0.000000 0.000002 0.004399 14 H -0.000087 -0.000005 -0.000000 -0.000000 -0.000000 0.000228 15 H -0.000256 -0.000004 0.000000 -0.000000 0.000008 -0.000510 16 Br -0.000722 -0.000014 -0.000000 0.000000 -0.000007 0.006088 17 C -0.014540 0.005063 0.000000 -0.000000 0.000001 -0.000003 18 H 0.000129 0.000003 -0.000000 -0.000000 -0.000000 -0.000010 19 H -0.000109 -0.000310 -0.000000 0.000000 -0.000000 -0.000009 20 H 0.003374 0.004118 0.000004 -0.000000 0.000000 0.000003 13 14 15 16 17 18 1 C 0.323693 -0.033875 -0.025304 -0.016027 0.364993 -0.027746 2 C -0.038996 0.003544 -0.008852 -0.007807 -0.037356 0.002477 3 C -0.013187 0.000153 0.005889 -0.003461 0.006264 -0.000099 4 C 0.000404 -0.000003 0.000223 -0.000076 -0.000161 0.000002 5 C -0.000008 0.000000 -0.000008 0.000013 -0.000009 0.000000 6 C -0.000180 0.000002 0.000007 0.000011 0.000574 -0.000004 7 C 0.006495 -0.000087 -0.000256 -0.000722 -0.014540 0.000129 8 H 0.000052 -0.000005 -0.000004 -0.000014 0.005063 0.000003 9 H 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 H 0.000002 -0.000000 0.000008 -0.000007 0.000001 -0.000000 12 H 0.004399 0.000228 -0.000510 0.006088 -0.000003 -0.000010 13 C 5.227135 0.368601 0.358589 0.227305 -0.070438 -0.004602 14 H 0.368601 0.469897 -0.027862 -0.031179 -0.002112 0.000908 15 H 0.358589 -0.027862 0.486974 -0.033613 0.003944 0.000366 16 Br 0.227305 -0.031179 -0.033613 34.836241 -0.005393 0.005097 17 C -0.070438 -0.002112 0.003944 -0.005393 5.203694 0.367355 18 H -0.004602 0.000908 0.000366 0.005097 0.367355 0.462093 19 H -0.001404 0.000829 -0.000110 0.000745 0.350981 -0.018815 20 H 0.004314 0.000158 -0.000117 -0.000753 0.369704 -0.022855 19 20 1 C -0.020545 -0.023686 2 C -0.002201 -0.008791 3 C -0.000159 -0.000150 4 C 0.000005 0.000001 5 C 0.000001 -0.000002 6 C -0.000007 0.000264 7 C -0.000109 0.003374 8 H -0.000310 0.004118 9 H -0.000000 0.000004 10 H 0.000000 -0.000000 11 H -0.000000 0.000000 12 H -0.000009 0.000003 13 C -0.001404 0.004314 14 H 0.000829 0.000158 15 H -0.000110 -0.000117 16 Br 0.000745 -0.000753 17 C 0.350981 0.369704 18 H -0.018815 -0.022855 19 H 0.472621 -0.019868 20 H -0.019868 0.476526 Mulliken charges: 1 1 C 0.161733 2 C 0.139181 3 C -0.135911 4 C -0.121143 5 C -0.082004 6 C -0.119894 7 C -0.134327 8 H 0.195251 9 H 0.206430 10 H 0.214802 11 H 0.206657 12 H 0.197159 13 C -0.392177 14 H 0.250803 15 H 0.240635 16 Br 0.023553 17 C -0.542562 18 H 0.235700 19 H 0.238357 20 H 0.217757 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161733 2 C 0.139181 3 C 0.061248 4 C 0.085514 5 C 0.132799 6 C 0.086536 7 C 0.060923 13 C 0.099261 16 Br 0.023553 17 C 0.149251 Electronic spatial extent (au): = 2393.7961 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6865 Y= -2.1569 Z= 1.6240 Tot= 5.4086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1090 YY= -51.6621 ZZ= -66.1577 XY= 4.9357 XZ= -4.7264 YZ= 0.8397 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.2006 YY= 0.6475 ZZ= -13.8481 XY= 4.9357 XZ= -4.7264 YZ= 0.8397 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.7072 YYY= 1.7434 ZZZ= -5.7082 XYY= -8.7095 XXY= 17.2217 XXZ= -17.9543 XZZ= -33.5598 YZZ= 3.2991 YYZ= -0.5716 XYZ= 8.9335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1567.3857 YYYY= -548.7952 ZZZZ= -177.2290 XXXY= 11.2780 XXXZ= -31.6485 YYYX= -6.5036 YYYZ= 0.4082 ZZZX= 17.4724 ZZZY= -8.4615 XXYY= -368.7739 XXZZ= -360.7811 YYZZ= -128.9596 XXYZ= 0.1422 YYXZ= 4.3881 ZZXY= -16.6787 N-N= 7.199526401714D+02 E-N=-8.363117372583D+03 KE= 2.901238035203D+03 B after Tr= -0.453313 0.967386 0.302783 Rot= 0.972998 -0.053768 -0.047458 0.219391 Ang= -26.69 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 Br,1,B15,2,A14,3,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 H,17,B19,1,A18,2,D17,0 Variables: B1=1.41358397 B2=1.43299784 B3=1.37999532 B4=1.4053597 B5=1.40363013 B6=1.43145838 B7=1.08319759 B8=1.08485125 B9=1.08637577 B10=1.0848638 B11=1.08351409 B12=1.49243326 B13=1.08900686 B14=1.08619057 B15=2.73651651 B16=1.49005429 B17=1.09485751 B18=1.10266035 B19=1.08897087 A1=121.14816732 A2=120.62960846 A3=119.802062 A4=120.95893725 A5=118.16280484 A6=120.2057752 A7=120.14172638 A8=119.53460196 A9=120.15017441 A10=119.17218284 A11=121.57558509 A12=112.40217122 A13=115.62567992 A14=112.3325797 A15=123.86514486 A16=109.77093235 A17=108.33054334 A18=114.62897974 D1=178.14220217 D2=-0.80109015 D3=0.9424211 D4=-0.54090065 D5=179.63520274 D6=178.65730737 D7=-179.2126409 D8=178.89935222 D9=-177.35298429 D10=-8.18504439 D11=-155.06554152 D12=-26.46059471 D13=41.52951022 D14=173.11749289 D15=-145.2144557 D16=99.14347452 D17=-22.16136042 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\6-31G(d)\C9H10Br1(1+)\BESSELMAN\14-O ct-2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H10Br(+1) S -bromonium alpha-methylstyrene\\1,1\C,0.2397290468,0.0506615379,0.0533 875182\C,0.12409899,0.0229157514,1.4619610913\C,0.8880906234,-0.898046 2243,2.2503953897\C,0.7953958696,-0.8902083045,3.6272517136\C,-0.04276 13852,0.0398716984,4.2655929236\C,-0.8063483932,0.9531720582,3.5219566 798\C,-0.7418866545,0.9377784516,2.1417906296\H,-1.3300481055,1.652149 635,1.5787125271\H,-1.4491708823,1.6646563493,4.0293732606\H,-0.106170 9767,0.0468491323,5.3500941243\H,1.3637288896,-1.6027040468,4.21570464 67\H,1.5036342507,-1.647178187,1.7667528164\C,1.2830440784,-0.74226558 2,-0.6608374928\H,1.5370097126,-0.316055421,-1.6302611822\H,2.17995532 58,-0.9615975668,-0.0887766218\Br,0.3643030311,-2.4594520134,-1.029356 1597\C,-0.6273578824,0.8749786564,-0.834826052\H,-0.8110024426,0.34071 42841,-1.7726689067\H,-0.0763215205,1.7913433078,-1.1040742813\H,-1.58 24067235,1.1620366395,-0.3974052182\\Version=ES64L-G16RevC.01\State=1- A\HF=-2920.4159567\RMSD=5.697e-09\RMSF=8.403e-06\Dipole=0.057268,1.771 738,1.1771155\Quadrupole=-7.6527815,-3.4695114,11.1222929,-5.0302525,- 1.7518008,1.398078\PG=C01 [X(C9H10Br1)]\\@ The archive entry for this job was punched. OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 1 hours 44 minutes 14.1 seconds. Elapsed time: 0 days 0 hours 8 minutes 46.9 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 14 15:35:24 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-13362/533289/Gau-23136.chk" ------------------------------------------- C9H10Br(+1) S-bromonium alpha-methylstyrene ------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.2397290468,0.0506615379,0.0533875182 C,0,0.12409899,0.0229157514,1.4619610913 C,0,0.8880906234,-0.8980462243,2.2503953897 C,0,0.7953958696,-0.8902083045,3.6272517136 C,0,-0.0427613852,0.0398716984,4.2655929236 C,0,-0.8063483932,0.9531720582,3.5219566798 C,0,-0.7418866545,0.9377784516,2.1417906296 H,0,-1.3300481055,1.652149635,1.5787125271 H,0,-1.4491708823,1.6646563493,4.0293732606 H,0,-0.1061709767,0.0468491323,5.3500941243 H,0,1.3637288896,-1.6027040468,4.2157046467 H,0,1.5036342507,-1.647178187,1.7667528164 C,0,1.2830440784,-0.742265582,-0.6608374928 H,0,1.5370097126,-0.316055421,-1.6302611822 H,0,2.1799553258,-0.9615975668,-0.0887766218 Br,0,0.3643030311,-2.4594520134,-1.0293561597 C,0,-0.6273578824,0.8749786564,-0.834826052 H,0,-0.8110024426,0.3407142841,-1.7726689067 H,0,-0.0763215205,1.7913433078,-1.1040742813 H,0,-1.5824067235,1.1620366395,-0.3974052182 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) 1.4924 calculate D2E/DX2 analytically ! ! R3 R(1,16) 2.7365 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.4901 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.433 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4315 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) 1.4054 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) 1.3818 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) 1.089 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0862 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.9821 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1027 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.089 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 121.5756 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 112.3326 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 123.8651 calculate D2E/DX2 analytically ! ! A4 A(13,1,17) 114.5478 calculate D2E/DX2 analytically ! ! A5 A(16,1,17) 107.3423 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 121.1482 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 120.6758 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 118.1628 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 120.6296 calculate D2E/DX2 analytically ! ! A10 A(2,3,12) 120.1081 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 119.1722 calculate D2E/DX2 analytically ! ! A12 A(3,4,5) 119.8021 calculate D2E/DX2 analytically ! ! A13 A(3,4,11) 120.1502 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 120.0471 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 120.9589 calculate D2E/DX2 analytically ! ! A16 A(4,5,10) 119.5048 calculate D2E/DX2 analytically ! ! A17 A(6,5,10) 119.5346 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.7725 calculate D2E/DX2 analytically ! ! A19 A(5,6,9) 120.0848 calculate D2E/DX2 analytically ! ! A20 A(7,6,9) 120.1417 calculate D2E/DX2 analytically ! ! A21 A(2,7,6) 120.645 calculate D2E/DX2 analytically ! ! A22 A(2,7,8) 120.2058 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 119.1142 calculate D2E/DX2 analytically ! ! A24 A(1,13,14) 112.4022 calculate D2E/DX2 analytically ! ! A25 A(1,13,15) 115.6257 calculate D2E/DX2 analytically ! ! A26 A(14,13,15) 110.8115 calculate D2E/DX2 analytically ! ! A27 A(14,13,16) 106.3593 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 107.8021 calculate D2E/DX2 analytically ! ! A29 A(1,17,18) 109.7709 calculate D2E/DX2 analytically ! ! A30 A(1,17,19) 108.3305 calculate D2E/DX2 analytically ! ! A31 A(1,17,20) 114.629 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 106.2717 calculate D2E/DX2 analytically ! ! A33 A(18,17,20) 109.0022 calculate D2E/DX2 analytically ! ! A34 A(19,17,20) 108.4992 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -8.185 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 170.4651 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 41.5295 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) -139.8204 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 173.1175 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,7) -8.2324 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) -155.0655 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -26.4606 calculate D2E/DX2 analytically ! ! D9 D(17,1,13,14) 23.7454 calculate D2E/DX2 analytically ! ! D10 D(17,1,13,15) 152.3504 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,18) -145.2145 calculate D2E/DX2 analytically ! ! D12 D(2,1,17,19) 99.1435 calculate D2E/DX2 analytically ! ! D13 D(2,1,17,20) -22.1614 calculate D2E/DX2 analytically ! ! D14 D(13,1,17,18) 36.0055 calculate D2E/DX2 analytically ! ! D15 D(13,1,17,19) -79.6366 calculate D2E/DX2 analytically ! ! D16 D(13,1,17,20) 159.0586 calculate D2E/DX2 analytically ! ! D17 D(16,1,17,18) -11.6655 calculate D2E/DX2 analytically ! ! D18 D(16,1,17,19) -127.3075 calculate D2E/DX2 analytically ! ! D19 D(16,1,17,20) 111.3876 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,4) 178.1422 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,12) -5.3381 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,4) -0.5409 calculate D2E/DX2 analytically ! ! D23 D(7,2,3,12) 175.9788 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,6) -176.8844 calculate D2E/DX2 analytically ! ! D25 D(1,2,7,8) 0.9456 calculate D2E/DX2 analytically ! ! D26 D(3,2,7,6) 1.8052 calculate D2E/DX2 analytically ! ! D27 D(3,2,7,8) 179.6352 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -0.8011 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,11) 178.8994 calculate D2E/DX2 analytically ! ! D30 D(12,3,4,5) -177.353 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,11) 2.3475 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 0.9424 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,10) -179.5272 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) -178.7583 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,10) 0.772 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 0.3176 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,9) 179.9619 calculate D2E/DX2 analytically ! ! D38 D(10,5,6,7) -179.2126 calculate D2E/DX2 analytically ! ! D39 D(10,5,6,9) 0.4317 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,2) -1.6985 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,8) -179.552 calculate D2E/DX2 analytically ! ! D42 D(9,6,7,2) 178.6573 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 0.239729 0.050662 0.053388 2 6 0 0.124099 0.022916 1.461961 3 6 0 0.888091 -0.898046 2.250395 4 6 0 0.795396 -0.890208 3.627252 5 6 0 -0.042761 0.039872 4.265593 6 6 0 -0.806348 0.953172 3.521957 7 6 0 -0.741887 0.937778 2.141791 8 1 0 -1.330048 1.652150 1.578713 9 1 0 -1.449171 1.664656 4.029373 10 1 0 -0.106171 0.046849 5.350094 11 1 0 1.363729 -1.602704 4.215705 12 1 0 1.503634 -1.647178 1.766753 13 6 0 1.283044 -0.742266 -0.660837 14 1 0 1.537010 -0.316055 -1.630261 15 1 0 2.179955 -0.961598 -0.088777 16 35 0 0.364303 -2.459452 -1.029356 17 6 0 -0.627358 0.874979 -0.834826 18 1 0 -0.811002 0.340714 -1.772669 19 1 0 -0.076322 1.791343 -1.104074 20 1 0 -1.582407 1.162037 -0.397405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413584 0.000000 3 C 2.479367 1.432998 0.000000 4 C 3.737179 2.443956 1.379995 0.000000 5 C 4.221681 2.808644 2.409813 1.405360 0.000000 6 C 3.733601 2.444318 2.813361 2.444325 1.403630 7 C 2.472241 1.431458 2.457412 2.812715 2.409471 8 H 2.712117 2.186911 3.445983 3.895845 3.387606 9 H 4.611488 3.429591 3.898076 3.424488 2.161877 10 H 5.307990 3.895019 3.389619 2.158491 1.086376 11 H 4.617562 3.429639 2.141311 1.084864 2.163044 12 H 2.723185 2.187517 1.083514 2.129803 3.388463 13 C 1.492433 2.536716 2.942029 4.318263 5.161319 14 H 2.156871 3.416586 3.977349 5.340514 6.114201 15 H 2.193025 2.756918 2.672953 3.966228 4.990385 16 Br 2.736517 3.525125 3.670029 4.932785 5.869311 17 C 1.490054 2.562407 3.867660 5.005023 5.201291 18 H 2.126652 3.382047 4.539437 5.766700 6.094367 19 H 2.114138 3.122826 4.406288 5.507818 5.648195 20 H 2.181410 2.768935 4.166311 5.105244 5.037193 6 7 8 9 10 6 C 0.000000 7 C 1.381756 0.000000 8 H 2.130500 1.083198 0.000000 9 H 1.084851 2.142795 2.453586 0.000000 10 H 2.157257 3.389853 4.277638 2.482993 0.000000 11 H 3.423890 3.897279 4.980385 4.315411 2.483641 12 H 3.895970 3.444564 4.353238 4.980638 4.278029 13 C 4.973514 3.844167 4.192500 5.937706 6.219640 14 H 5.800656 4.581904 4.731951 6.698653 7.180327 15 H 5.061793 4.137659 4.683195 6.084975 5.985370 16 Br 5.807829 4.777133 5.155397 6.774046 6.870246 17 C 4.361159 2.979481 2.631147 4.995939 6.261843 18 H 5.329933 3.960335 3.636073 5.985297 7.163581 19 H 4.757692 3.421577 2.964549 5.315360 6.685839 20 H 4.000911 2.684079 2.051569 4.457213 6.037935 11 12 13 14 15 11 H 0.000000 12 H 2.453348 0.000000 13 C 4.952527 2.600139 0.000000 14 H 5.988389 3.648658 1.089007 0.000000 15 H 4.427844 2.090555 1.086191 1.790608 0.000000 16 Br 5.407729 3.126674 1.982075 2.516044 2.534729 17 C 5.967512 4.203643 2.509061 2.595335 3.436657 18 H 6.660852 4.672983 2.606539 2.442291 3.671149 19 H 6.472507 4.749878 2.909211 2.705705 3.701391 20 H 6.132234 4.700949 3.450590 3.665440 4.331333 16 17 18 19 20 16 Br 0.000000 17 C 3.484202 0.000000 18 H 3.126466 1.094858 0.000000 19 H 4.274224 1.102660 1.758152 0.000000 20 H 4.159834 1.088971 1.777916 1.778679 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 -0.184452 -0.999915 0.419681 2 6 0 1.056992 -0.364514 0.188805 3 6 0 1.241295 1.027799 0.473370 4 6 0 2.468504 1.628540 0.279834 5 6 0 3.553852 0.866179 -0.184773 6 6 0 3.405452 -0.498963 -0.475535 7 6 0 2.175093 -1.105809 -0.310598 8 1 0 2.074346 -2.161518 -0.531158 9 1 0 4.252733 -1.073863 -0.834014 10 1 0 4.519750 1.342328 -0.328076 11 1 0 2.594738 2.687122 0.480830 12 1 0 0.400801 1.633677 0.790364 13 6 0 -1.297192 -0.305639 1.131822 14 1 0 -1.984676 -1.003413 1.607650 15 1 0 -0.996644 0.473886 1.825956 16 35 0 -2.304909 0.552351 -0.343638 17 6 0 -0.489216 -2.400106 0.011212 18 1 0 -1.539668 -2.478494 -0.287314 19 1 0 -0.368872 -3.052322 0.892116 20 1 0 0.137326 -2.785122 -0.791947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9121777 0.5087971 0.4321156 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 719.9526401714 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-13362/533289/Gau-23136.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=0.38D-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 0.19717512D+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. 39 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 1.84D-07. 1 vectors produced by pass 7 Test12= 1.06D-14 1.59D-09 XBig12= 1.70D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 344 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 -- -483.06614 -62.02814 -56.54914 -56.54478 -56.54454 Alpha occ. eigenvalues -- -10.45550 -10.41579 -10.39490 -10.38649 -10.38578 Alpha occ. eigenvalues -- -10.38562 -10.36690 -10.36680 -10.36396 -8.73920 Alpha occ. eigenvalues -- -6.69435 -6.67988 -6.67891 -2.80965 -2.80588 Alpha occ. eigenvalues -- -2.80511 -2.79357 -2.79356 -1.05620 -1.01271 Alpha occ. eigenvalues -- -0.94823 -0.93057 -0.91140 -0.85365 -0.81277 Alpha occ. eigenvalues -- -0.78056 -0.73414 -0.69705 -0.64977 -0.64905 Alpha occ. eigenvalues -- -0.62347 -0.61261 -0.60604 -0.59204 -0.57133 Alpha occ. eigenvalues -- -0.55987 -0.55177 -0.54035 -0.53179 -0.51491 Alpha occ. eigenvalues -- -0.45746 -0.43568 -0.43255 -0.42679 Alpha virt. eigenvalues -- -0.30028 -0.17696 -0.17353 -0.13429 -0.07081 Alpha virt. eigenvalues -- -0.03820 -0.03466 -0.02781 -0.02126 -0.01482 Alpha virt. eigenvalues -- 0.01356 0.01533 0.01919 0.04051 0.05018 Alpha virt. eigenvalues -- 0.06750 0.07440 0.10220 0.13435 0.13762 Alpha virt. eigenvalues -- 0.16145 0.19004 0.21585 0.27051 0.28040 Alpha virt. eigenvalues -- 0.29127 0.30091 0.32092 0.32148 0.33252 Alpha virt. eigenvalues -- 0.34796 0.35275 0.37043 0.37578 0.38366 Alpha virt. eigenvalues -- 0.39085 0.39565 0.41415 0.41858 0.42431 Alpha virt. eigenvalues -- 0.43115 0.44359 0.45099 0.46724 0.48627 Alpha virt. eigenvalues -- 0.52038 0.54225 0.54829 0.57767 0.59040 Alpha virt. eigenvalues -- 0.62175 0.63356 0.64953 0.66613 0.67976 Alpha virt. eigenvalues -- 0.69299 0.71321 0.72289 0.75118 0.76038 Alpha virt. eigenvalues -- 0.76960 0.77392 0.80776 0.81684 0.82268 Alpha virt. eigenvalues -- 0.85045 0.86792 0.92199 0.93215 0.97400 Alpha virt. eigenvalues -- 1.00207 1.02036 1.06917 1.09307 1.11418 Alpha virt. eigenvalues -- 1.20862 1.23893 1.24400 1.25036 1.29134 Alpha virt. eigenvalues -- 1.30520 1.31030 1.31335 1.33742 1.38911 Alpha virt. eigenvalues -- 1.44430 1.57908 1.59417 1.60781 1.63344 Alpha virt. eigenvalues -- 1.64671 1.69971 1.73213 1.73873 1.76483 Alpha virt. eigenvalues -- 1.78916 1.83081 1.86563 1.88883 1.92122 Alpha virt. eigenvalues -- 1.94054 1.95265 1.97039 1.99486 2.00510 Alpha virt. eigenvalues -- 2.04907 2.07847 2.10905 2.13628 2.16542 Alpha virt. eigenvalues -- 2.18679 2.27670 2.29231 2.37687 2.38753 Alpha virt. eigenvalues -- 2.41984 2.45209 2.46300 2.56132 2.58131 Alpha virt. eigenvalues -- 2.58989 2.69187 2.73936 2.96976 3.21507 Alpha virt. eigenvalues -- 3.89155 3.92083 3.94172 3.97378 4.08570 Alpha virt. eigenvalues -- 4.12285 4.14388 4.29532 4.53830 8.47780 Alpha virt. eigenvalues -- 73.13223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935836 0.474056 -0.052261 0.006996 0.000188 0.006822 2 C 0.474056 4.679848 0.467616 -0.016042 -0.029837 -0.016793 3 C -0.052261 0.467616 4.994701 0.531858 -0.032839 -0.038101 4 C 0.006996 -0.016042 0.531858 4.847726 0.516052 -0.028269 5 C 0.000188 -0.029837 -0.032839 0.516052 4.839992 0.518532 6 C 0.006822 -0.016793 -0.038101 -0.028269 0.518532 4.849345 7 C -0.048830 0.471500 -0.065254 -0.038088 -0.032800 0.527209 8 H -0.011672 -0.040347 0.004539 0.000106 0.004364 -0.033808 9 H -0.000166 0.002941 0.000525 0.003761 -0.034799 0.366390 10 H 0.000004 0.000506 0.004439 -0.035939 0.363653 -0.035939 11 H -0.000169 0.002922 -0.031906 0.365926 -0.034828 0.003734 12 H -0.014041 -0.037568 0.357346 -0.033339 0.004339 0.000104 13 C 0.323693 -0.038996 -0.013187 0.000404 -0.000008 -0.000180 14 H -0.033875 0.003544 0.000153 -0.000003 0.000000 0.000002 15 H -0.025304 -0.008852 0.005889 0.000223 -0.000008 0.000007 16 Br -0.016027 -0.007807 -0.003461 -0.000076 0.000013 0.000011 17 C 0.364993 -0.037356 0.006264 -0.000161 -0.000009 0.000574 18 H -0.027746 0.002477 -0.000099 0.000002 0.000000 -0.000004 19 H -0.020545 -0.002201 -0.000159 0.000005 0.000001 -0.000007 20 H -0.023686 -0.008791 -0.000150 0.000001 -0.000002 0.000264 7 8 9 10 11 12 1 C -0.048830 -0.011672 -0.000166 0.000004 -0.000169 -0.014041 2 C 0.471500 -0.040347 0.002941 0.000506 0.002922 -0.037568 3 C -0.065254 0.004539 0.000525 0.004439 -0.031906 0.357346 4 C -0.038088 0.000106 0.003761 -0.035939 0.365926 -0.033339 5 C -0.032800 0.004364 -0.034799 0.363653 -0.034828 0.004339 6 C 0.527209 -0.033808 0.366390 -0.035939 0.003734 0.000104 7 C 4.989174 0.360211 -0.032544 0.004372 0.000550 0.004543 8 H 0.360211 0.517051 -0.004373 -0.000139 0.000012 -0.000095 9 H -0.032544 -0.004373 0.496093 -0.004154 -0.000120 0.000012 10 H 0.004372 -0.000139 -0.004154 0.492675 -0.004141 -0.000137 11 H 0.000550 0.000012 -0.000120 -0.004141 0.495721 -0.004362 12 H 0.004543 -0.000095 0.000012 -0.000137 -0.004362 0.515853 13 C 0.006495 0.000052 0.000002 -0.000000 0.000002 0.004399 14 H -0.000087 -0.000005 -0.000000 -0.000000 -0.000000 0.000228 15 H -0.000256 -0.000004 0.000000 -0.000000 0.000008 -0.000510 16 Br -0.000722 -0.000014 -0.000000 0.000000 -0.000007 0.006088 17 C -0.014540 0.005063 0.000000 -0.000000 0.000001 -0.000003 18 H 0.000129 0.000003 -0.000000 -0.000000 -0.000000 -0.000010 19 H -0.000109 -0.000310 -0.000000 0.000000 -0.000000 -0.000009 20 H 0.003374 0.004118 0.000004 -0.000000 0.000000 0.000003 13 14 15 16 17 18 1 C 0.323693 -0.033875 -0.025304 -0.016027 0.364993 -0.027746 2 C -0.038996 0.003544 -0.008852 -0.007807 -0.037356 0.002477 3 C -0.013187 0.000153 0.005889 -0.003461 0.006264 -0.000099 4 C 0.000404 -0.000003 0.000223 -0.000076 -0.000161 0.000002 5 C -0.000008 0.000000 -0.000008 0.000013 -0.000009 0.000000 6 C -0.000180 0.000002 0.000007 0.000011 0.000574 -0.000004 7 C 0.006495 -0.000087 -0.000256 -0.000722 -0.014540 0.000129 8 H 0.000052 -0.000005 -0.000004 -0.000014 0.005063 0.000003 9 H 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 H 0.000002 -0.000000 0.000008 -0.000007 0.000001 -0.000000 12 H 0.004399 0.000228 -0.000510 0.006088 -0.000003 -0.000010 13 C 5.227134 0.368601 0.358589 0.227305 -0.070438 -0.004602 14 H 0.368601 0.469897 -0.027862 -0.031179 -0.002112 0.000908 15 H 0.358589 -0.027862 0.486974 -0.033613 0.003944 0.000366 16 Br 0.227305 -0.031179 -0.033613 34.836241 -0.005393 0.005097 17 C -0.070438 -0.002112 0.003944 -0.005393 5.203695 0.367355 18 H -0.004602 0.000908 0.000366 0.005097 0.367355 0.462093 19 H -0.001404 0.000829 -0.000110 0.000745 0.350981 -0.018815 20 H 0.004314 0.000158 -0.000117 -0.000753 0.369704 -0.022855 19 20 1 C -0.020545 -0.023686 2 C -0.002201 -0.008791 3 C -0.000159 -0.000150 4 C 0.000005 0.000001 5 C 0.000001 -0.000002 6 C -0.000007 0.000264 7 C -0.000109 0.003374 8 H -0.000310 0.004118 9 H -0.000000 0.000004 10 H 0.000000 -0.000000 11 H -0.000000 0.000000 12 H -0.000009 0.000003 13 C -0.001404 0.004314 14 H 0.000829 0.000158 15 H -0.000110 -0.000117 16 Br 0.000745 -0.000753 17 C 0.350981 0.369704 18 H -0.018815 -0.022855 19 H 0.472621 -0.019868 20 H -0.019868 0.476526 Mulliken charges: 1 1 C 0.161733 2 C 0.139180 3 C -0.135912 4 C -0.121143 5 C -0.082003 6 C -0.119893 7 C -0.134327 8 H 0.195250 9 H 0.206430 10 H 0.214802 11 H 0.206657 12 H 0.197159 13 C -0.392177 14 H 0.250803 15 H 0.240635 16 Br 0.023552 17 C -0.542562 18 H 0.235700 19 H 0.238357 20 H 0.217757 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161733 2 C 0.139180 3 C 0.061248 4 C 0.085514 5 C 0.132799 6 C 0.086537 7 C 0.060924 13 C 0.099262 16 Br 0.023552 17 C 0.149251 APT charges: 1 1 C 0.980570 2 C -0.622894 3 C 0.193283 4 C -0.237981 5 C 0.281826 6 C -0.226905 7 C 0.262682 8 H 0.071445 9 H 0.078403 10 H 0.085679 11 H 0.078066 12 H 0.072493 13 C 0.065985 14 H 0.054148 15 H 0.027323 16 Br -0.178815 17 C -0.208884 18 H 0.089189 19 H 0.081107 20 H 0.053280 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.980570 2 C -0.622894 3 C 0.265775 4 C -0.159914 5 C 0.367505 6 C -0.148502 7 C 0.334127 13 C 0.147457 16 Br -0.178815 17 C 0.014692 Electronic spatial extent (au): = 2393.7961 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6865 Y= -2.1569 Z= 1.6240 Tot= 5.4086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1090 YY= -51.6621 ZZ= -66.1577 XY= 4.9357 XZ= -4.7264 YZ= 0.8397 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.2006 YY= 0.6475 ZZ= -13.8481 XY= 4.9357 XZ= -4.7264 YZ= 0.8397 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.7073 YYY= 1.7434 ZZZ= -5.7082 XYY= -8.7095 XXY= 17.2216 XXZ= -17.9542 XZZ= -33.5598 YZZ= 3.2991 YYZ= -0.5716 XYZ= 8.9335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1567.3856 YYYY= -548.7952 ZZZZ= -177.2290 XXXY= 11.2780 XXXZ= -31.6486 YYYX= -6.5036 YYYZ= 0.4082 ZZZX= 17.4724 ZZZY= -8.4615 XXYY= -368.7739 XXZZ= -360.7811 YYZZ= -128.9596 XXYZ= 0.1422 YYXZ= 4.3881 ZZXY= -16.6787 N-N= 7.199526401714D+02 E-N=-8.363117375809D+03 KE= 2.901238035465D+03 Exact polarizability: 177.987 13.805 114.664 -9.597 3.625 62.699 Approx polarizability: 300.966 28.238 196.859 -16.699 3.802 105.382 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 --- -4.5016 -1.5162 0.0099 0.0125 0.0143 3.9621 Low frequencies --- 55.4589 56.1167 112.0231 Diagonal vibrational polarizability: 64.5120465 19.2137399 9.8317841 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 -- 55.4573 56.1162 112.0224 Red. masses -- 4.1737 4.6750 1.8363 Frc consts -- 0.0076 0.0087 0.0136 IR Inten -- 2.1309 2.1472 9.4806 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 0.03 -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 -0.02 -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 0.04 -0.01 0.07 -0.15 0.09 -0.08 -0.04 -0.01 -0.01 6 6 0.11 -0.05 0.22 -0.05 0.07 -0.01 -0.04 -0.02 0.05 7 6 0.11 -0.06 0.14 -0.00 -0.02 0.05 -0.05 -0.00 0.05 8 1 0.15 -0.09 0.26 0.08 -0.04 0.10 -0.07 -0.01 0.09 9 1 0.17 -0.08 0.41 -0.02 0.12 -0.01 -0.04 -0.04 0.10 10 1 0.05 -0.00 0.12 -0.20 0.16 -0.13 -0.04 -0.02 -0.03 11 1 -0.08 0.06 -0.30 -0.28 0.04 -0.13 -0.04 0.03 -0.11 12 1 -0.10 0.03 -0.40 -0.18 -0.11 -0.03 -0.04 0.05 -0.06 13 6 0.04 -0.05 -0.06 -0.06 -0.15 -0.01 -0.01 0.00 0.07 14 1 0.07 -0.07 -0.06 -0.14 -0.16 -0.14 -0.02 0.01 0.06 15 1 0.08 -0.08 -0.04 -0.08 -0.24 0.10 0.00 0.01 0.06 16 35 -0.06 0.03 0.06 0.11 0.07 0.00 0.06 -0.02 0.01 17 6 0.04 -0.02 -0.14 0.02 -0.15 0.06 -0.04 0.05 -0.11 18 1 0.07 0.04 -0.28 0.09 -0.09 -0.23 -0.16 -0.08 0.34 19 1 -0.11 -0.03 -0.13 -0.31 -0.09 0.15 0.49 -0.09 -0.29 20 1 0.13 -0.03 -0.07 0.21 -0.26 0.27 -0.32 0.32 -0.46 4 5 6 A A A Frequencies -- 131.3361 158.6679 259.8664 Red. masses -- 3.2984 1.9980 3.1276 Frc consts -- 0.0335 0.0296 0.1244 IR Inten -- 1.5050 8.5395 1.1508 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 -0.02 0.00 0.00 -0.02 -0.04 -0.06 -0.14 -0.16 0.01 14 1 -0.02 -0.01 -0.02 -0.03 -0.06 -0.11 -0.15 -0.27 -0.18 15 1 -0.06 0.01 0.02 -0.05 -0.07 -0.02 -0.25 -0.23 0.14 16 35 -0.02 -0.01 -0.01 -0.05 0.05 -0.01 0.01 -0.00 0.01 17 6 -0.05 0.09 -0.16 0.13 -0.08 0.05 0.20 0.00 -0.02 18 1 0.01 0.26 -0.41 0.03 -0.32 0.48 0.27 -0.08 -0.26 19 1 -0.33 -0.03 -0.21 0.68 -0.09 -0.03 0.02 0.03 0.02 20 1 0.08 0.11 -0.07 -0.09 0.10 -0.21 0.38 0.01 0.12 7 8 9 A A A Frequencies -- 378.1304 392.4448 396.8730 Red. masses -- 2.7700 3.3563 2.8806 Frc consts -- 0.2334 0.3046 0.2673 IR Inten -- 1.3637 2.8838 4.2158 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 -0.01 -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 0.10 0.12 -0.00 -0.04 -0.01 0.10 0.11 0.12 -0.01 14 1 0.12 0.22 0.17 -0.09 0.00 0.04 0.13 0.21 0.15 15 1 0.22 0.19 -0.13 -0.13 0.02 0.10 0.21 0.18 -0.13 16 35 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.00 0.00 -0.00 17 6 0.16 0.01 -0.06 0.06 0.04 -0.04 0.15 0.01 -0.03 18 1 0.21 -0.04 -0.22 0.08 0.14 -0.13 0.20 -0.08 -0.18 19 1 0.07 -0.04 -0.09 -0.00 -0.21 -0.22 0.08 0.03 -0.01 20 1 0.29 0.11 -0.00 0.09 0.25 -0.11 0.28 0.03 0.06 10 11 12 A A A Frequencies -- 472.1202 504.8484 539.5396 Red. masses -- 3.4525 3.5380 3.7581 Frc consts -- 0.4534 0.5313 0.6446 IR Inten -- 7.2962 3.4746 23.2906 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 -0.16 0.00 0.10 0.01 0.02 0.23 0.18 -0.17 0.09 14 1 -0.14 -0.18 -0.13 -0.09 0.22 0.38 0.16 -0.27 -0.10 15 1 -0.38 -0.06 0.27 0.14 0.15 0.04 -0.02 -0.19 0.19 16 35 0.00 -0.00 0.00 -0.02 0.02 -0.03 -0.03 0.02 -0.04 17 6 0.10 0.22 0.04 0.02 -0.14 -0.05 -0.04 0.06 0.05 18 1 0.14 0.06 -0.05 0.07 -0.12 -0.23 -0.10 0.48 0.16 19 1 0.12 0.23 0.05 -0.05 -0.40 -0.24 -0.17 -0.16 -0.10 20 1 0.22 0.31 0.09 0.14 0.14 -0.10 -0.30 -0.00 -0.13 13 14 15 A A A Frequencies -- 616.4211 626.8083 660.4581 Red. masses -- 6.4316 3.6013 1.6586 Frc consts -- 1.4399 0.8336 0.4263 IR Inten -- 2.4312 27.8136 36.2932 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 -0.01 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 0.03 -0.01 0.16 -0.14 0.30 -0.02 0.03 -0.05 14 1 -0.01 0.05 0.02 0.16 -0.17 0.25 -0.02 0.03 -0.04 15 1 -0.00 0.03 -0.02 0.24 -0.13 0.25 -0.06 0.03 -0.04 16 35 0.00 -0.00 0.00 -0.02 0.02 -0.04 0.00 -0.00 0.01 17 6 -0.01 0.01 0.01 -0.00 0.03 -0.01 -0.00 -0.01 0.01 18 1 -0.02 0.03 0.03 0.01 -0.26 0.03 -0.01 0.09 -0.00 19 1 -0.00 -0.00 -0.01 0.10 0.39 0.25 -0.05 -0.14 -0.08 20 1 -0.03 0.02 -0.01 0.09 -0.17 0.16 -0.04 0.06 -0.06 16 17 18 A A A Frequencies -- 743.1801 795.7900 836.9911 Red. masses -- 4.8056 1.8009 1.2981 Frc consts -- 1.5638 0.6719 0.5358 IR Inten -- 1.6761 32.9434 1.5952 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 -0.02 0.18 0.14 -0.09 0.52 13 6 -0.16 0.09 0.13 0.01 -0.01 0.01 0.01 0.00 0.01 14 1 -0.17 0.14 0.19 0.01 0.00 0.03 0.02 -0.01 0.00 15 1 -0.12 0.13 0.07 0.04 -0.01 0.00 0.01 -0.01 0.03 16 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.05 -0.19 -0.05 -0.01 0.00 -0.02 0.00 -0.00 -0.00 18 1 -0.01 -0.35 -0.14 -0.01 -0.12 0.01 0.00 0.00 -0.02 19 1 0.02 -0.14 -0.03 0.05 0.14 0.08 0.00 -0.02 -0.01 20 1 0.05 -0.15 -0.01 0.03 -0.07 0.05 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 895.4478 962.9668 982.1983 Red. masses -- 1.4685 2.1112 1.3322 Frc consts -- 0.6938 1.1534 0.7572 IR Inten -- 0.4380 4.4823 1.0369 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 -0.07 -0.14 -0.04 0.14 -0.05 -0.09 -0.01 0.01 0.01 14 1 0.14 0.10 0.65 -0.01 -0.03 -0.29 -0.01 0.02 0.03 15 1 0.19 0.24 -0.60 0.25 -0.24 0.07 -0.03 0.03 -0.00 16 35 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.02 0.09 0.01 -0.07 0.09 0.08 -0.01 -0.00 -0.04 18 1 -0.00 0.11 0.08 0.04 -0.25 -0.21 -0.03 -0.08 0.06 19 1 0.00 0.13 0.05 0.12 -0.10 -0.09 0.03 0.16 0.08 20 1 -0.01 0.04 0.02 0.29 0.58 0.13 0.00 -0.14 0.03 22 23 24 A A A Frequencies -- 1001.2809 1007.2600 1011.9325 Red. masses -- 1.4286 4.6522 1.6789 Frc consts -- 0.8439 2.7809 1.0129 IR Inten -- 1.7411 13.4035 20.8860 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 0.08 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 0.33 -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 0.01 -0.00 0.02 -0.02 -0.02 0.00 0.03 -0.01 14 1 -0.09 0.06 -0.06 0.03 -0.04 -0.04 -0.27 0.20 -0.15 15 1 0.02 -0.03 0.03 0.01 -0.00 -0.04 0.11 -0.12 0.11 16 35 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.02 -0.04 -0.04 0.00 0.02 -0.02 0.08 -0.12 18 1 -0.02 -0.08 0.06 -0.00 -0.11 -0.07 -0.07 -0.24 0.18 19 1 0.04 0.18 0.08 0.04 -0.06 -0.03 0.15 0.56 0.25 20 1 0.02 -0.10 0.04 0.09 0.16 0.05 0.08 -0.30 0.15 25 26 27 A A A Frequencies -- 1041.7572 1043.5692 1055.2908 Red. masses -- 1.6835 1.7288 1.5142 Frc consts -- 1.0765 1.1093 0.9935 IR Inten -- 0.8235 1.4644 3.8323 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 -0.16 -0.04 0.20 0.18 -0.02 0.01 9 1 -0.06 0.30 -0.32 -0.13 -0.15 -0.40 0.11 0.25 -0.01 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 -0.06 -0.08 12 1 0.10 0.11 0.04 -0.05 -0.15 0.14 0.14 0.16 0.02 13 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.02 0.02 14 1 0.12 -0.10 0.03 -0.08 0.07 -0.01 -0.31 0.23 -0.10 15 1 -0.15 0.10 -0.08 0.13 -0.09 0.07 0.38 -0.25 0.16 16 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.06 -0.02 -0.01 0.06 0.01 0.01 0.10 0.03 0.03 18 1 -0.02 -0.24 -0.09 0.02 0.24 0.08 0.02 0.45 0.17 19 1 0.09 0.02 -0.00 -0.10 -0.04 -0.01 -0.18 -0.07 -0.01 20 1 0.11 0.08 0.07 -0.12 -0.08 -0.09 -0.20 -0.09 -0.14 28 29 30 A A A Frequencies -- 1132.6092 1164.9882 1209.9467 Red. masses -- 1.7818 1.5760 1.1238 Frc consts -- 1.3467 1.2602 0.9693 IR Inten -- 7.3880 43.0396 2.0391 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 0.27 -0.08 -0.08 -0.14 0.01 -0.08 -0.09 0.01 13 6 0.03 -0.02 -0.02 -0.06 -0.04 0.01 -0.02 0.01 0.00 14 1 -0.04 0.01 -0.09 -0.50 0.41 0.03 0.06 -0.03 0.05 15 1 0.05 -0.01 -0.05 0.46 -0.21 -0.02 0.01 -0.03 0.05 16 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.02 -0.03 -0.06 0.01 0.04 -0.00 0.01 0.01 18 1 -0.00 -0.08 -0.01 0.01 -0.18 -0.16 -0.00 0.02 0.00 19 1 0.00 0.05 0.03 0.10 -0.12 -0.08 0.01 -0.01 -0.01 20 1 -0.02 -0.12 0.00 0.13 0.25 0.08 0.02 0.04 0.01 31 32 33 A A A Frequencies -- 1221.1338 1239.3043 1264.0562 Red. masses -- 1.1747 1.1549 2.5116 Frc consts -- 1.0320 1.0451 2.3645 IR Inten -- 7.5663 34.1896 15.7827 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 -0.12 -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 -0.08 0.06 -0.04 0.02 -0.00 -0.00 0.07 -0.09 -0.06 14 1 0.50 -0.30 0.30 -0.03 0.03 -0.02 -0.18 0.16 -0.09 15 1 0.48 -0.44 0.30 -0.09 0.06 -0.04 0.30 -0.08 -0.19 16 35 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.03 -0.09 -0.06 18 1 -0.01 -0.07 0.01 0.02 -0.01 -0.01 -0.03 -0.04 0.11 19 1 0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.14 -0.01 0.02 20 1 0.02 -0.05 0.03 -0.01 0.00 -0.01 -0.16 -0.35 -0.09 34 35 36 A A A Frequencies -- 1362.7124 1405.2482 1411.3312 Red. masses -- 1.6317 1.3853 3.0347 Frc consts -- 1.7852 1.6117 3.5615 IR Inten -- 11.7816 112.7425 14.1419 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 0.06 -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 -0.34 -0.12 11 1 -0.24 0.01 0.06 0.19 -0.00 -0.05 0.07 -0.01 -0.02 12 1 -0.28 -0.46 -0.00 0.14 0.19 -0.01 0.11 0.16 -0.01 13 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.02 0.01 14 1 0.03 0.04 0.09 -0.03 0.02 0.01 0.05 -0.03 0.01 15 1 -0.13 -0.01 0.10 0.07 -0.03 -0.01 -0.12 0.03 0.06 16 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 -0.03 -0.01 0.01 -0.04 -0.10 0.00 0.02 0.10 0.01 18 1 -0.03 0.18 -0.03 0.02 0.48 -0.34 -0.02 -0.39 0.24 19 1 0.14 0.09 0.06 0.43 0.36 0.26 -0.26 -0.34 -0.26 20 1 0.13 0.18 0.04 0.03 0.22 -0.09 0.03 -0.18 0.16 37 38 39 A A A Frequencies -- 1435.7861 1486.6190 1492.4453 Red. masses -- 1.6069 1.3419 2.5027 Frc consts -- 1.9517 1.7473 3.2844 IR Inten -- 216.2381 47.6645 52.0684 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 -0.24 -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 0.03 0.01 -0.02 0.02 0.01 0.00 -0.01 -0.01 0.00 14 1 0.14 -0.10 -0.01 0.07 -0.10 -0.09 -0.04 -0.01 -0.05 15 1 -0.11 0.01 0.04 -0.03 0.06 -0.05 0.11 0.01 -0.08 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.05 -0.05 -0.02 -0.02 0.03 -0.00 0.01 -0.02 0.00 18 1 -0.02 0.05 0.17 -0.01 0.42 -0.06 0.03 -0.03 -0.09 19 1 -0.39 0.36 0.34 0.48 -0.15 -0.20 -0.02 0.05 0.05 20 1 -0.04 0.47 -0.31 0.14 -0.39 0.30 -0.11 -0.01 -0.10 40 41 42 A A A Frequencies -- 1513.9623 1527.2653 1566.7122 Red. masses -- 1.2988 1.1851 1.9542 Frc consts -- 1.7539 1.6286 2.8262 IR Inten -- 23.9642 32.2938 62.7798 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 -0.06 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 0.01 0.02 0.05 -0.03 -0.07 0.04 -0.00 -0.05 14 1 0.02 -0.16 -0.18 -0.06 0.43 0.49 0.07 0.13 0.22 15 1 0.12 0.08 -0.13 -0.40 -0.24 0.39 -0.28 -0.11 0.23 16 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.01 -0.04 -0.05 -0.01 -0.03 -0.03 0.02 0.04 0.04 18 1 -0.19 0.30 0.51 -0.09 0.12 0.24 0.13 0.02 -0.36 19 1 -0.06 -0.07 -0.05 -0.03 -0.06 -0.04 0.19 0.02 -0.01 20 1 0.48 0.15 0.27 0.24 0.06 0.14 -0.33 -0.26 -0.11 43 44 45 A A A Frequencies -- 1600.7505 1653.5473 3022.5858 Red. masses -- 3.5388 4.9712 1.0556 Frc consts -- 5.3426 8.0083 5.6820 IR Inten -- 0.5728 291.7577 24.2453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.04 -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 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 14 1 -0.01 -0.03 -0.04 0.03 0.03 0.06 0.01 0.01 -0.01 15 1 0.06 0.02 -0.06 -0.07 -0.04 0.07 -0.00 -0.00 -0.00 16 35 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.05 -0.04 18 1 0.03 -0.01 -0.07 0.03 0.01 -0.10 -0.25 -0.01 -0.08 19 1 0.01 0.01 0.01 0.04 -0.01 0.00 0.10 -0.56 0.75 20 1 -0.09 -0.05 -0.05 -0.09 -0.06 -0.04 0.12 -0.06 -0.16 46 47 48 A A A Frequencies -- 3113.9603 3150.3981 3191.6962 Red. masses -- 1.0819 1.0589 1.0993 Frc consts -- 6.1812 6.1919 6.5981 IR Inten -- 0.3994 0.9686 1.8816 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 -0.00 0.00 0.00 -0.03 -0.01 0.06 -0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 0.53 0.53 -0.34 -0.01 -0.00 0.00 15 1 -0.00 -0.00 -0.00 -0.16 -0.41 -0.34 0.00 0.01 0.01 16 35 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.06 -0.00 -0.06 0.00 -0.00 0.00 0.07 -0.02 -0.06 18 1 0.88 0.06 0.24 -0.01 0.00 -0.00 -0.30 -0.02 -0.10 19 1 0.02 -0.18 0.23 -0.00 0.01 -0.01 0.03 -0.07 0.08 20 1 -0.18 0.10 0.20 -0.01 0.01 0.01 -0.55 0.32 0.68 49 50 51 A A A Frequencies -- 3216.8601 3225.3860 3229.7760 Red. masses -- 1.0896 1.1081 1.0932 Frc consts -- 6.6430 6.7917 6.7186 IR Inten -- 0.0088 0.7439 0.1200 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 -0.01 0.00 11 1 -0.05 -0.36 -0.07 0.03 0.23 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 -0.04 -0.07 -0.02 0.02 0.03 0.01 14 1 -0.02 -0.02 0.01 0.32 0.32 -0.22 -0.11 -0.11 0.08 15 1 -0.01 -0.03 -0.02 0.20 0.54 0.46 -0.08 -0.21 -0.18 16 35 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 19 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.01 -0.01 -0.02 0.01 -0.00 -0.01 0.02 -0.01 -0.03 52 53 54 A A A Frequencies -- 3233.5981 3246.3442 3249.7261 Red. masses -- 1.0946 1.0943 1.0940 Frc consts -- 6.7435 6.7948 6.8071 IR Inten -- 0.0264 0.1655 0.2597 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 0.25 0.05 -0.02 -0.18 -0.04 0.10 0.89 0.18 9 1 0.43 -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 0.01 0.02 0.01 0.01 0.02 0.01 0.00 0.00 0.00 14 1 -0.06 -0.06 0.04 -0.05 -0.05 0.04 -0.01 -0.01 0.00 15 1 -0.05 -0.12 -0.10 -0.05 -0.14 -0.11 -0.01 -0.02 -0.02 16 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 18 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 19 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 20 1 -0.03 0.01 0.03 0.01 -0.01 -0.01 -0.06 0.04 0.08 ------------------- - 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 35 and mass 78.91834 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 1 and mass 1.00783 Molecular mass: 196.99659 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 943.814595 3547.074414 4176.524480 X 0.999456 0.028407 -0.016744 Y -0.027964 0.999267 0.026140 Z 0.017474 -0.025657 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) 0.09177 0.02442 0.02074 Rotational constants (GHZ): 1.91218 0.50880 0.43212 Zero-point vibrational energy 432495.0 (Joules/Mol) 103.36880 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.79 80.74 161.18 188.96 228.29 (Kelvin) 373.89 544.05 564.64 571.01 679.28 726.36 776.28 886.89 901.84 950.25 1069.27 1144.96 1204.24 1288.35 1385.49 1413.16 1440.62 1449.22 1455.95 1498.86 1501.46 1518.33 1629.57 1676.16 1740.84 1756.94 1783.08 1818.70 1960.64 2021.84 2030.59 2065.78 2138.91 2147.30 2178.25 2197.39 2254.15 2303.12 2379.09 4348.83 4480.29 4532.72 4592.14 4628.34 4640.61 4646.93 4652.43 4670.77 4675.63 Zero-point correction= 0.164729 (Hartree/Particle) Thermal correction to Energy= 0.174485 Thermal correction to Enthalpy= 0.175429 Thermal correction to Gibbs Free Energy= 0.127737 Sum of electronic and zero-point Energies= -2920.251228 Sum of electronic and thermal Energies= -2920.241472 Sum of electronic and thermal Enthalpies= -2920.240527 Sum of electronic and thermal Free Energies= -2920.288219 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.491 35.992 100.376 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 27.623 Vibration 1 0.596 1.975 4.613 Vibration 2 0.596 1.975 4.589 Vibration 3 0.607 1.940 3.234 Vibration 4 0.612 1.922 2.926 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 0.175768D-58 -58.755060 -135.288525 Total V=0 0.103466D+18 17.014797 39.178018 Vib (Bot) 0.120828D-72 -72.917834 -167.899517 Vib (Bot) 1 0.372552D+01 0.571187 1.315207 Vib (Bot) 2 0.368152D+01 0.566027 1.303325 Vib (Bot) 3 0.182752D+01 0.261861 0.602957 Vib (Bot) 4 0.155172D+01 0.190813 0.439362 Vib (Bot) 5 0.127466D+01 0.105395 0.242680 Vib (Bot) 6 0.747477D+00 -0.126402 -0.291051 Vib (Bot) 7 0.478780D+00 -0.319864 -0.736514 Vib (Bot) 8 0.456666D+00 -0.340401 -0.783803 Vib (Bot) 9 0.450127D+00 -0.346665 -0.798226 Vib (Bot) 10 0.356630D+00 -0.447782 -1.031055 Vib (Bot) 11 0.324145D+00 -0.489260 -1.126563 Vib (Bot) 12 0.293776D+00 -0.531984 -1.224939 Vib (Bot) 13 0.238137D+00 -0.623174 -1.434911 Vib (V=0) 0.711252D+03 2.852024 6.567027 Vib (V=0) 1 0.425892D+01 0.629300 1.449017 Vib (V=0) 2 0.421532D+01 0.624830 1.438725 Vib (V=0) 3 0.239468D+01 0.379248 0.873250 Vib (V=0) 4 0.213028D+01 0.328438 0.756255 Vib (V=0) 5 0.186922D+01 0.271660 0.625521 Vib (V=0) 6 0.139929D+01 0.145908 0.335965 Vib (V=0) 7 0.119226D+01 0.076373 0.175855 Vib (V=0) 8 0.117716D+01 0.070835 0.163104 Vib (V=0) 9 0.117277D+01 0.069211 0.159365 Vib (V=0) 10 0.111415D+01 0.046945 0.108095 Vib (V=0) 11 0.109588D+01 0.039762 0.091556 Vib (V=0) 12 0.107992D+01 0.033391 0.076885 Vib (V=0) 13 0.105381D+01 0.022764 0.052415 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.108678D+09 8.036142 18.503901 Rotational 0.133854D+07 6.126632 14.107091 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015280 -0.000017139 0.000017868 2 6 -0.000006405 -0.000006456 -0.000010215 3 6 0.000011359 -0.000008517 -0.000003753 4 6 0.000013547 -0.000010998 -0.000000472 5 6 -0.000011395 0.000008004 0.000009669 6 6 -0.000001436 0.000002921 0.000014821 7 6 -0.000010521 0.000020421 -0.000006303 8 1 -0.000003555 -0.000005124 -0.000001179 9 1 0.000000525 -0.000001272 -0.000001690 10 1 0.000004460 0.000000501 -0.000002281 11 1 -0.000003411 -0.000000195 -0.000001021 12 1 -0.000008909 -0.000005132 -0.000001492 13 6 0.000014357 -0.000002055 -0.000009088 14 1 0.000000756 -0.000000070 0.000004254 15 1 -0.000002558 0.000004036 -0.000005529 16 35 -0.000006786 0.000021357 0.000003505 17 6 0.000003086 0.000015184 -0.000009930 18 1 -0.000000532 -0.000005599 0.000001261 19 1 -0.000007870 -0.000009373 -0.000001034 20 1 0.000000008 -0.000000493 0.000002611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021357 RMS 0.000008406 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019636 RMS 0.000005765 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 --- 0.00060 0.00579 0.00952 0.01097 0.01521 Eigenvalues --- 0.01557 0.01875 0.02270 0.02310 0.02416 Eigenvalues --- 0.02586 0.02760 0.02825 0.02990 0.04000 Eigenvalues --- 0.04582 0.04951 0.08832 0.11365 0.11689 Eigenvalues --- 0.11904 0.12225 0.12427 0.12724 0.13057 Eigenvalues --- 0.13662 0.14498 0.15332 0.15933 0.17156 Eigenvalues --- 0.19177 0.19414 0.19561 0.21957 0.28226 Eigenvalues --- 0.29868 0.32274 0.33146 0.34449 0.34716 Eigenvalues --- 0.35391 0.35713 0.36194 0.36488 0.36640 Eigenvalues --- 0.36738 0.36826 0.37267 0.39352 0.44601 Eigenvalues --- 0.44848 0.46289 0.49820 0.52474 Angle between quadratic step and forces= 71.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060057 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67129 -0.00000 0.00000 -0.00002 -0.00002 2.67127 R2 2.82029 0.00001 0.00000 0.00001 0.00001 2.82030 R3 5.17127 -0.00002 0.00000 -0.00043 -0.00043 5.17084 R4 2.81579 0.00001 0.00000 0.00004 0.00004 2.81584 R5 2.70797 0.00001 0.00000 0.00002 0.00002 2.70800 R6 2.70506 0.00002 0.00000 0.00004 0.00004 2.70510 R7 2.60781 0.00001 0.00000 -0.00000 -0.00000 2.60781 R8 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04755 R9 2.65574 0.00002 0.00000 0.00005 0.00005 2.65580 R10 2.05010 -0.00000 0.00000 -0.00001 -0.00001 2.05009 R11 2.65248 0.00000 0.00000 -0.00001 -0.00001 2.65247 R12 2.05295 -0.00000 0.00000 -0.00001 -0.00001 2.05295 R13 2.61114 0.00001 0.00000 0.00004 0.00004 2.61118 R14 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R15 2.04695 -0.00000 0.00000 -0.00001 -0.00001 2.04694 R16 2.05792 -0.00000 0.00000 -0.00001 -0.00001 2.05792 R17 2.05260 -0.00001 0.00000 -0.00001 -0.00001 2.05259 R18 3.74558 -0.00000 0.00000 -0.00006 -0.00006 3.74552 R19 2.06898 0.00000 0.00000 0.00003 0.00003 2.06901 R20 2.08373 -0.00001 0.00000 -0.00006 -0.00006 2.08367 R21 2.05786 0.00000 0.00000 -0.00001 -0.00001 2.05785 A1 2.12189 0.00001 0.00000 0.00004 0.00004 2.12194 A2 1.96057 0.00001 0.00000 0.00015 0.00015 1.96072 A3 2.16185 -0.00000 0.00000 0.00002 0.00002 2.16188 A4 1.99924 -0.00001 0.00000 -0.00007 -0.00007 1.99917 A5 1.87348 -0.00001 0.00000 -0.00032 -0.00032 1.87316 A6 2.11443 -0.00000 0.00000 -0.00003 -0.00003 2.11440 A7 2.10619 -0.00000 0.00000 -0.00001 -0.00001 2.10618 A8 2.06233 0.00000 0.00000 0.00004 0.00004 2.06237 A9 2.10538 -0.00000 0.00000 -0.00002 -0.00002 2.10536 A10 2.09628 -0.00000 0.00000 -0.00005 -0.00005 2.09623 A11 2.07995 0.00000 0.00000 0.00006 0.00006 2.08001 A12 2.09094 0.00000 0.00000 -0.00001 -0.00001 2.09094 A13 2.09702 0.00000 0.00000 0.00002 0.00002 2.09704 A14 2.09522 -0.00000 0.00000 -0.00001 -0.00001 2.09520 A15 2.11113 0.00000 0.00000 0.00002 0.00002 2.11115 A16 2.08575 -0.00000 0.00000 -0.00003 -0.00003 2.08572 A17 2.08627 0.00000 0.00000 0.00001 0.00001 2.08628 A18 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09043 A19 2.09588 0.00000 0.00000 0.00001 0.00001 2.09589 A20 2.09687 -0.00000 0.00000 -0.00002 -0.00002 2.09685 A21 2.10565 -0.00000 0.00000 -0.00004 -0.00004 2.10561 A22 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A23 2.07894 0.00000 0.00000 0.00003 0.00003 2.07897 A24 1.96179 -0.00000 0.00000 0.00002 0.00002 1.96181 A25 2.01805 0.00000 0.00000 0.00002 0.00002 2.01807 A26 1.93402 -0.00000 0.00000 0.00001 0.00001 1.93403 A27 1.85632 0.00000 0.00000 0.00005 0.00005 1.85637 A28 1.88150 0.00001 0.00000 0.00009 0.00009 1.88159 A29 1.91586 -0.00001 0.00000 -0.00020 -0.00020 1.91567 A30 1.89072 0.00001 0.00000 0.00017 0.00017 1.89090 A31 2.00065 -0.00000 0.00000 -0.00001 -0.00001 2.00064 A32 1.85479 0.00000 0.00000 -0.00003 -0.00003 1.85476 A33 1.90245 0.00000 0.00000 -0.00004 -0.00004 1.90241 A34 1.89367 -0.00000 0.00000 0.00011 0.00011 1.89377 D1 -0.14286 -0.00001 0.00000 -0.00045 -0.00045 -0.14331 D2 2.97518 -0.00001 0.00000 -0.00073 -0.00073 2.97445 D3 0.72483 0.00001 0.00000 -0.00025 -0.00025 0.72458 D4 -2.44033 0.00000 0.00000 -0.00053 -0.00053 -2.44085 D5 3.02147 -0.00001 0.00000 -0.00057 -0.00057 3.02090 D6 -0.14368 -0.00001 0.00000 -0.00084 -0.00084 -0.14453 D7 -2.70640 -0.00000 0.00000 0.00021 0.00021 -2.70619 D8 -0.46182 0.00000 0.00000 0.00026 0.00026 -0.46157 D9 0.41444 0.00000 0.00000 0.00032 0.00032 0.41475 D10 2.65902 0.00000 0.00000 0.00037 0.00037 2.65938 D11 -2.53447 0.00000 0.00000 0.00132 0.00132 -2.53315 D12 1.73038 0.00000 0.00000 0.00137 0.00137 1.73175 D13 -0.38679 0.00000 0.00000 0.00111 0.00111 -0.38568 D14 0.62841 0.00000 0.00000 0.00121 0.00121 0.62963 D15 -1.38992 0.00000 0.00000 0.00126 0.00126 -1.38866 D16 2.77610 -0.00000 0.00000 0.00100 0.00100 2.77710 D17 -0.20360 0.00000 0.00000 0.00120 0.00120 -0.20240 D18 -2.22194 -0.00000 0.00000 0.00124 0.00124 -2.22069 D19 1.94408 -0.00000 0.00000 0.00098 0.00098 1.94506 D20 3.10917 -0.00000 0.00000 -0.00047 -0.00047 3.10869 D21 -0.09317 -0.00001 0.00000 -0.00068 -0.00068 -0.09385 D22 -0.00944 -0.00000 0.00000 -0.00020 -0.00020 -0.00964 D23 3.07141 -0.00001 0.00000 -0.00041 -0.00041 3.07100 D24 -3.08721 0.00000 0.00000 0.00053 0.00053 -3.08668 D25 0.01650 0.00000 0.00000 0.00047 0.00047 0.01697 D26 0.03151 0.00000 0.00000 0.00026 0.00026 0.03177 D27 3.13523 0.00000 0.00000 0.00020 0.00020 3.13543 D28 -0.01398 0.00000 0.00000 -0.00001 -0.00001 -0.01399 D29 3.12238 -0.00000 0.00000 -0.00006 -0.00006 3.12232 D30 -3.09539 0.00000 0.00000 0.00020 0.00020 -3.09520 D31 0.04097 0.00000 0.00000 0.00015 0.00015 0.04112 D32 0.01645 0.00000 0.00000 0.00018 0.00018 0.01663 D33 -3.13334 0.00000 0.00000 0.00016 0.00016 -3.13318 D34 -3.11992 0.00000 0.00000 0.00023 0.00023 -3.11969 D35 0.01347 0.00000 0.00000 0.00021 0.00021 0.01368 D36 0.00554 -0.00000 0.00000 -0.00012 -0.00012 0.00542 D37 3.14093 -0.00000 0.00000 -0.00012 -0.00012 3.14081 D38 -3.12785 -0.00000 0.00000 -0.00010 -0.00010 -3.12795 D39 0.00753 -0.00000 0.00000 -0.00010 -0.00010 0.00743 D40 -0.02965 -0.00000 0.00000 -0.00010 -0.00010 -0.02975 D41 -3.13377 -0.00000 0.00000 -0.00004 -0.00004 -3.13381 D42 3.11816 -0.00000 0.00000 -0.00010 -0.00010 3.11806 D43 0.01403 -0.00000 0.00000 -0.00004 -0.00004 0.01399 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002039 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-3.869845D-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) 1.4924 -DE/DX = 0.0 ! ! R3 R(1,16) 2.7363 -DE/DX = 0.0 ! ! R4 R(1,17) 1.4901 -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) 1.089 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0862 -DE/DX = 0.0 ! ! R18 R(13,16) 1.982 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0949 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1026 -DE/DX = 0.0 ! ! R21 R(17,20) 1.089 -DE/DX = 0.0 ! ! A1 A(2,1,13) 121.5781 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.3411 -DE/DX = 0.0 ! ! A3 A(2,1,17) 123.8666 -DE/DX = 0.0 ! ! A4 A(13,1,17) 114.544 -DE/DX = 0.0 ! ! A5 A(16,1,17) 107.324 -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) 112.4032 -DE/DX = 0.0 ! ! A25 A(1,13,15) 115.6271 -DE/DX = 0.0 ! ! A26 A(14,13,15) 110.8119 -DE/DX = 0.0 ! ! A27 A(14,13,16) 106.3621 -DE/DX = 0.0 ! ! A28 A(15,13,16) 107.8071 -DE/DX = 0.0 ! ! A29 A(1,17,18) 109.7597 -DE/DX = 0.0 ! ! A30 A(1,17,19) 108.3404 -DE/DX = 0.0 ! ! A31 A(1,17,20) 114.6285 -DE/DX = 0.0 ! ! A32 A(18,17,19) 106.2699 -DE/DX = 0.0 ! ! A33 A(18,17,20) 108.9998 -DE/DX = 0.0 ! ! A34 A(19,17,20) 108.5053 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -8.2108 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 170.4234 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 41.5151 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -139.8507 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 173.085 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -8.2808 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -155.0535 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -26.4458 -DE/DX = 0.0 ! ! D9 D(17,1,13,14) 23.7636 -DE/DX = 0.0 ! ! D10 D(17,1,13,15) 152.3714 -DE/DX = 0.0 ! ! D11 D(2,1,17,18) -145.1387 -DE/DX = 0.0 ! ! D12 D(2,1,17,19) 99.2219 -DE/DX = 0.0 ! ! D13 D(2,1,17,20) -22.0978 -DE/DX = 0.0 ! ! D14 D(13,1,17,18) 36.0749 -DE/DX = 0.0 ! ! D15 D(13,1,17,19) -79.5645 -DE/DX = 0.0 ! ! D16 D(13,1,17,20) 159.1158 -DE/DX = 0.0 ! ! D17 D(16,1,17,18) -11.5969 -DE/DX = 0.0 ! ! D18 D(16,1,17,19) -127.2364 -DE/DX = 0.0 ! ! D19 D(16,1,17,20) 111.444 -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 0.212790D+01 0.540858D+01 0.180411D+02 x 0.572687D-01 0.145563D+00 0.485544D+00 y 0.177174D+01 0.450332D+01 0.150214D+02 z 0.117712D+01 0.299193D+01 0.998002D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.118450D+03 0.175525D+02 0.195298D+02 aniso 0.104346D+03 0.154625D+02 0.172044D+02 xx 0.748958D+02 0.110984D+02 0.123487D+02 yx -0.238326D+02 -0.353162D+01 -0.392946D+01 yy 0.104549D+03 0.154926D+02 0.172379D+02 zx -0.511219D+01 -0.757548D+00 -0.842886D+00 zy 0.184293D+02 0.273094D+01 0.303858D+01 zz 0.175905D+03 0.260664D+02 0.290028D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.44871451 -0.03753328 0.14771426 6 0.15942549 -2.27970582 1.57064998 6 1.58749766 -4.50463646 0.98463476 6 1.34217280 -6.66030004 2.43156944 6 -0.29879928 -6.66874337 4.51965960 6 -1.72817666 -4.52232644 5.14047065 6 -1.53580526 -2.36859057 3.67675184 1 -2.63759030 -0.71918140 4.18223212 1 -2.98757319 -4.55879908 6.75768563 1 -0.47391674 -8.36610446 5.66111213 1 2.40516334 -8.34713203 1.95455753 1 2.79518597 -4.54421560 -0.66835118 6 2.47731780 0.22821027 -1.79346719 1 2.99470287 2.19252990 -2.12333868 1 4.14832962 -0.92581787 -1.49494356 35 0.80751854 -0.96350043 -4.92730733 6 -1.16637909 2.24608990 0.47211628 1 -1.45099141 3.16775796 -1.35824039 1 -0.13684718 3.61345295 1.66051718 1 -3.00039123 1.88420929 1.33247439 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.212790D+01 0.540858D+01 0.180411D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.212790D+01 0.540858D+01 0.180411D+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 0.118450D+03 0.175525D+02 0.195298D+02 aniso 0.104346D+03 0.154625D+02 0.172044D+02 xx 0.759519D+02 0.112549D+02 0.125228D+02 yx -0.696775D+01 -0.103251D+01 -0.114883D+01 yy 0.137278D+03 0.203425D+02 0.226341D+02 zx -0.250681D+02 -0.371472D+01 -0.413318D+01 zy -0.398998D+02 -0.591254D+01 -0.657859D+01 zz 0.142120D+03 0.210600D+02 0.234324D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\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) S-bromonium alpha-methylstyrene\\1,1\C,0.239729 0468,0.0506615379,0.0533875182\C,0.12409899,0.0229157514,1.4619610913\ C,0.8880906234,-0.8980462243,2.2503953897\C,0.7953958696,-0.8902083045 ,3.6272517136\C,-0.0427613852,0.0398716984,4.2655929236\C,-0.806348393 2,0.9531720582,3.5219566798\C,-0.7418866545,0.9377784516,2.1417906296\ H,-1.3300481055,1.652149635,1.5787125271\H,-1.4491708823,1.6646563493, 4.0293732606\H,-0.1061709767,0.0468491323,5.3500941243\H,1.3637288896, -1.6027040468,4.2157046467\H,1.5036342507,-1.647178187,1.7667528164\C, 1.2830440784,-0.742265582,-0.6608374928\H,1.5370097126,-0.316055421,-1 .6302611822\H,2.1799553258,-0.9615975668,-0.0887766218\Br,0.3643030311 ,-2.4594520134,-1.0293561597\C,-0.6273578824,0.8749786564,-0.834826052 \H,-0.8110024426,0.3407142841,-1.7726689067\H,-0.0763215205,1.79134330 78,-1.1040742813\H,-1.5824067235,1.1620366395,-0.3974052182\\Version=E S64L-G16RevC.01\State=1-A\HF=-2920.4159567\RMSD=3.848e-09\RMSF=8.406e- 06\ZeroPoint=0.1647287\Thermal=0.1744851\ETot=-2920.2414715\HTot=-2920 .2405273\GTot=-2920.2882193\Dipole=0.0572687,1.7717412,1.1771172\Dipol eDeriv=0.1927244,-0.3855825,0.060695,-0.2889585,0.7559245,0.2408886,-0 .054668,0.2560975,1.9930623,-0.0350382,0.1227697,0.1849153,0.0651675,- 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IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 28 minutes 35.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 23.9 seconds. File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 14 15:37:49 2020.