Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/510044/Gau-17415.inp" -scrdir="/scratch/webmo-13362/510044/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17416. 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 26-Jul-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; --------------------------------------------------- C7H13Br S,S-1-bromo-2-methylcyclohexane axial-axial --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 Br 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 6 D12 0 H 2 B15 1 A14 6 D13 0 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 H 1 B20 2 A19 3 D18 0 Variables: B1 1.54139 B2 1.5356 B3 1.53469 B4 1.53603 B5 1.54294 B6 1.11604 B7 1.97232 B8 1.11516 B9 1.11653 B10 1.11529 B11 1.11672 B12 1.11506 B13 1.11671 B14 1.11549 B15 1.11606 B16 1.54069 B17 1.11442 B18 1.11438 B19 1.11219 B20 1.11883 A1 112.66142 A2 111.15933 A3 111.05102 A4 111.58509 A5 109.80566 A6 111.07519 A7 109.00726 A8 110.66192 A9 109.43 A10 109.76631 A11 110.04085 A12 109.7807 A13 109.66116 A14 109.93675 A15 111.22319 A16 111.14693 A17 111.07891 A18 112.67462 A19 108.12965 D1 55.18297 D2 -55.3442 D3 -52.63798 D4 172.98712 D5 -73.40446 D6 68.15057 D7 -176.1162 D8 66.53731 D9 -176.94725 D10 -66.39848 D11 176.7716 D12 68.37015 D13 -175.46232 D14 72.40584 D15 57.42727 D16 176.57247 D17 -63.09444 D18 -172.27076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5414 estimate D2E/DX2 ! ! R2 R(1,6) 1.5429 estimate D2E/DX2 ! ! R3 R(1,17) 1.5407 estimate D2E/DX2 ! ! R4 R(1,21) 1.1188 estimate D2E/DX2 ! ! R5 R(2,3) 1.5356 estimate D2E/DX2 ! ! R6 R(2,15) 1.1155 estimate D2E/DX2 ! ! R7 R(2,16) 1.1161 estimate D2E/DX2 ! ! R8 R(3,4) 1.5347 estimate D2E/DX2 ! ! R9 R(3,13) 1.1151 estimate D2E/DX2 ! ! R10 R(3,14) 1.1167 estimate D2E/DX2 ! ! R11 R(4,5) 1.536 estimate D2E/DX2 ! ! R12 R(4,11) 1.1153 estimate D2E/DX2 ! ! R13 R(4,12) 1.1167 estimate D2E/DX2 ! ! R14 R(5,6) 1.5382 estimate D2E/DX2 ! ! R15 R(5,9) 1.1152 estimate D2E/DX2 ! ! R16 R(5,10) 1.1165 estimate D2E/DX2 ! ! R17 R(6,7) 1.116 estimate D2E/DX2 ! ! R18 R(6,8) 1.9723 estimate D2E/DX2 ! ! R19 R(17,18) 1.1144 estimate D2E/DX2 ! ! R20 R(17,19) 1.1144 estimate D2E/DX2 ! ! R21 R(17,20) 1.1122 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.5851 estimate D2E/DX2 ! ! A2 A(2,1,17) 111.2232 estimate D2E/DX2 ! ! A3 A(2,1,21) 108.1296 estimate D2E/DX2 ! ! A4 A(6,1,17) 111.3798 estimate D2E/DX2 ! ! A5 A(6,1,21) 108.8122 estimate D2E/DX2 ! ! A6 A(17,1,21) 105.443 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.6614 estimate D2E/DX2 ! ! A8 A(1,2,15) 109.6612 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.9367 estimate D2E/DX2 ! ! A10 A(3,2,15) 108.5445 estimate D2E/DX2 ! ! A11 A(3,2,16) 109.8076 estimate D2E/DX2 ! ! A12 A(15,2,16) 106.0021 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.1593 estimate D2E/DX2 ! ! A14 A(2,3,13) 110.0408 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.7807 estimate D2E/DX2 ! ! A16 A(4,3,13) 109.5804 estimate D2E/DX2 ! ! A17 A(4,3,14) 109.7258 estimate D2E/DX2 ! ! A18 A(13,3,14) 106.4406 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.051 estimate D2E/DX2 ! ! A20 A(3,4,11) 109.43 estimate D2E/DX2 ! ! A21 A(3,4,12) 109.7663 estimate D2E/DX2 ! ! A22 A(5,4,11) 110.2034 estimate D2E/DX2 ! ! A23 A(5,4,12) 109.8018 estimate D2E/DX2 ! ! A24 A(11,4,12) 106.4817 estimate D2E/DX2 ! ! A25 A(4,5,6) 112.7155 estimate D2E/DX2 ! ! A26 A(4,5,9) 108.4648 estimate D2E/DX2 ! ! A27 A(4,5,10) 110.0974 estimate D2E/DX2 ! ! A28 A(6,5,9) 109.0073 estimate D2E/DX2 ! ! A29 A(6,5,10) 110.6619 estimate D2E/DX2 ! ! A30 A(9,5,10) 105.6157 estimate D2E/DX2 ! ! A31 A(1,6,5) 112.2414 estimate D2E/DX2 ! ! A32 A(1,6,7) 109.8057 estimate D2E/DX2 ! ! A33 A(1,6,8) 111.0752 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.6893 estimate D2E/DX2 ! ! A35 A(5,6,8) 110.375 estimate D2E/DX2 ! ! A36 A(7,6,8) 103.2823 estimate D2E/DX2 ! ! A37 A(1,17,18) 111.1469 estimate D2E/DX2 ! ! A38 A(1,17,19) 111.0789 estimate D2E/DX2 ! ! A39 A(1,17,20) 112.6746 estimate D2E/DX2 ! ! A40 A(18,17,19) 107.1026 estimate D2E/DX2 ! ! A41 A(18,17,20) 107.3364 estimate D2E/DX2 ! ! A42 A(19,17,20) 107.2274 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -52.638 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 68.3701 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -175.4623 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 72.4058 estimate D2E/DX2 ! ! D5 D(17,1,2,15) -166.586 estimate D2E/DX2 ! ! D6 D(17,1,2,16) -50.4185 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -172.2708 estimate D2E/DX2 ! ! D8 D(21,1,2,15) -51.2626 estimate D2E/DX2 ! ! D9 D(21,1,2,16) 64.9049 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 50.7002 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 172.9871 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -73.4045 estimate D2E/DX2 ! ! D13 D(17,1,6,5) -74.2564 estimate D2E/DX2 ! ! D14 D(17,1,6,7) 48.0305 estimate D2E/DX2 ! ! D15 D(17,1,6,8) 161.6389 estimate D2E/DX2 ! ! D16 D(21,1,6,5) 169.9289 estimate D2E/DX2 ! ! D17 D(21,1,6,7) -67.7842 estimate D2E/DX2 ! ! D18 D(21,1,6,8) 45.8242 estimate D2E/DX2 ! ! D19 D(2,1,17,18) 57.4273 estimate D2E/DX2 ! ! D20 D(2,1,17,19) 176.5725 estimate D2E/DX2 ! ! D21 D(2,1,17,20) -63.0944 estimate D2E/DX2 ! ! D22 D(6,1,17,18) -177.4139 estimate D2E/DX2 ! ! D23 D(6,1,17,19) -58.2687 estimate D2E/DX2 ! ! D24 D(6,1,17,20) 62.0643 estimate D2E/DX2 ! ! D25 D(21,1,17,18) -59.5471 estimate D2E/DX2 ! ! D26 D(21,1,17,19) 59.5981 estimate D2E/DX2 ! ! D27 D(21,1,17,20) 179.9312 estimate D2E/DX2 ! ! D28 D(1,2,3,4) 55.183 estimate D2E/DX2 ! ! D29 D(1,2,3,13) -66.3985 estimate D2E/DX2 ! ! D30 D(1,2,3,14) 176.7716 estimate D2E/DX2 ! ! D31 D(15,2,3,4) -66.4606 estimate D2E/DX2 ! ! D32 D(15,2,3,13) 171.9579 estimate D2E/DX2 ! ! D33 D(15,2,3,14) 55.128 estimate D2E/DX2 ! ! D34 D(16,2,3,4) 178.0796 estimate D2E/DX2 ! ! D35 D(16,2,3,13) 56.4981 estimate D2E/DX2 ! ! D36 D(16,2,3,14) -60.3318 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -55.3442 estimate D2E/DX2 ! ! D38 D(2,3,4,11) 66.5373 estimate D2E/DX2 ! ! D39 D(2,3,4,12) -176.9473 estimate D2E/DX2 ! ! D40 D(13,3,4,5) 66.5056 estimate D2E/DX2 ! ! D41 D(13,3,4,11) -171.6129 estimate D2E/DX2 ! ! D42 D(13,3,4,12) -55.0974 estimate D2E/DX2 ! ! D43 D(14,3,4,5) -176.9648 estimate D2E/DX2 ! ! D44 D(14,3,4,11) -55.0833 estimate D2E/DX2 ! ! D45 D(14,3,4,12) 61.4321 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 54.4775 estimate D2E/DX2 ! ! D47 D(3,4,5,9) -66.3211 estimate D2E/DX2 ! ! D48 D(3,4,5,10) 178.5679 estimate D2E/DX2 ! ! D49 D(11,4,5,6) -66.952 estimate D2E/DX2 ! ! D50 D(11,4,5,9) 172.2494 estimate D2E/DX2 ! ! D51 D(11,4,5,10) 57.1384 estimate D2E/DX2 ! ! D52 D(12,4,5,6) 176.0598 estimate D2E/DX2 ! ! D53 D(12,4,5,9) 55.2612 estimate D2E/DX2 ! ! D54 D(12,4,5,10) -59.8498 estimate D2E/DX2 ! ! D55 D(4,5,6,1) -52.3375 estimate D2E/DX2 ! ! D56 D(4,5,6,7) -174.6904 estimate D2E/DX2 ! ! D57 D(4,5,6,8) 72.1556 estimate D2E/DX2 ! ! D58 D(9,5,6,1) 68.1506 estimate D2E/DX2 ! ! D59 D(9,5,6,7) -54.2024 estimate D2E/DX2 ! ! D60 D(9,5,6,8) -167.3564 estimate D2E/DX2 ! ! D61 D(10,5,6,1) -176.1162 estimate D2E/DX2 ! ! D62 D(10,5,6,7) 61.5309 estimate D2E/DX2 ! ! D63 D(10,5,6,8) -51.6231 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= 126 maximum allowed number of steps= 126. 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 1.541390 3 6 0 1.417044 0.000000 2.133032 4 6 0 2.243085 1.175005 1.592386 5 6 0 2.276260 1.165736 0.056738 6 6 0 0.870667 1.140351 -0.567619 7 1 0 0.953286 1.037306 -1.675817 8 35 0 -0.013613 2.888547 -0.339754 9 1 0 2.839130 0.263470 -0.278941 10 1 0 2.858822 2.040686 -0.319712 11 1 0 1.810467 2.134025 1.962518 12 1 0 3.283854 1.121204 1.993597 13 1 0 1.931253 -0.959914 1.893229 14 1 0 1.361564 0.059178 3.246791 15 1 0 -0.541151 0.900338 1.916704 16 1 0 -0.568723 -0.881662 1.921948 17 6 0 0.434124 -1.369016 -0.557734 18 1 0 -0.226280 -2.184103 -0.181657 19 1 0 0.374221 -1.385774 -1.670376 20 1 0 1.478079 -1.633611 -0.280048 21 1 0 -1.053630 0.143004 -0.348146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541390 0.000000 3 C 2.560827 1.535595 0.000000 4 C 2.991281 2.532720 1.534692 0.000000 5 C 2.558030 2.957109 2.531440 1.536034 0.000000 6 C 1.542937 2.550761 2.982020 2.559366 1.538232 7 H 2.189319 3.512147 3.974720 3.516204 2.183690 8 Br 2.908491 3.447114 4.062654 3.429589 2.892888 9 H 2.864940 3.382851 2.812358 2.165186 1.115162 10 H 3.526965 3.975043 3.501296 2.187385 1.116526 11 H 3.418089 2.830053 2.176676 1.115292 2.187817 12 H 4.001903 3.499327 2.182091 1.116721 2.183725 13 H 2.869754 2.185169 1.115056 2.178445 2.830215 14 H 3.521223 2.183060 1.116710 2.181560 3.498225 15 H 2.185682 1.115488 2.166087 2.816487 3.386401 16 H 2.189671 1.116064 2.182924 3.499251 3.970488 17 C 1.540693 2.543421 3.174989 3.790435 3.193119 18 H 2.203294 2.791128 3.581703 4.530849 4.188192 19 H 2.202400 3.517932 4.180162 4.549270 3.620894 20 H 2.220772 2.858503 2.914680 3.461151 2.930334 21 H 1.118835 2.168163 3.504414 3.962199 3.506861 6 7 8 9 10 6 C 0.000000 7 H 1.116040 0.000000 8 Br 1.972324 2.479325 0.000000 9 H 2.174190 2.471131 3.877225 0.000000 10 H 2.196548 2.544968 2.995022 1.777792 0.000000 11 H 2.876144 3.895514 3.032661 3.095361 2.513232 12 H 3.519044 4.347780 4.409231 2.469397 2.525371 13 H 3.404663 4.205162 4.855859 2.653155 3.842016 14 H 3.994952 5.035424 4.770718 3.828279 4.346044 15 H 2.867525 3.893367 3.053338 4.080779 4.226319 16 H 3.515442 4.352340 4.431470 4.215294 5.031225 17 C 2.547075 2.703705 4.286587 2.920067 4.190690 18 H 3.521967 3.741839 5.079567 3.923877 5.233140 19 H 2.800685 2.491317 4.493416 3.275953 4.442765 20 H 2.854209 3.058982 4.762208 2.334818 3.925363 21 H 2.178483 2.567138 2.935935 3.895238 4.348481 11 12 13 14 15 11 H 0.000000 12 H 1.788195 0.000000 13 H 3.097071 2.484080 0.000000 14 H 2.481100 2.528555 1.787519 0.000000 15 H 2.655973 3.832148 3.094167 2.469212 0.000000 16 H 3.841427 4.342690 2.501365 2.523172 1.782221 17 C 4.529601 4.564148 2.901031 4.168248 3.496279 18 H 5.233741 5.289407 3.233997 4.394066 3.743799 19 H 5.258298 5.308070 3.912158 5.219316 4.351017 20 H 4.397119 4.002410 2.319992 3.913783 3.914576 21 H 4.184063 5.025376 3.892263 4.331716 2.442485 16 17 18 19 20 16 H 0.000000 17 C 2.718830 0.000000 18 H 2.497754 1.114420 0.000000 19 H 3.748075 1.114379 1.792823 0.000000 20 H 3.098970 1.112189 1.793756 1.792467 0.000000 21 H 2.537401 2.131558 2.475409 2.474714 3.093630 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] Deg. of freedom 57 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 -0.888560 -1.109780 -0.244999 2 6 0 -1.436107 -0.110719 -1.283243 3 6 0 -2.017823 1.154950 -0.636914 4 6 0 -0.988078 1.834069 0.276159 5 6 0 -0.459586 0.855319 1.335472 6 6 0 0.107972 -0.435559 0.720923 7 1 0 0.387515 -1.147598 1.533574 8 35 0 1.827459 -0.071737 -0.174096 9 1 0 -1.297488 0.592490 2.022806 10 1 0 0.306445 1.357697 1.973785 11 1 0 -0.145645 2.225207 -0.341248 12 1 0 -1.451762 2.718464 0.776069 13 1 0 -2.928748 0.898689 -0.047088 14 1 0 -2.345818 1.868253 -1.431055 15 1 0 -0.619709 0.190474 -1.981162 16 1 0 -2.213249 -0.604763 -1.913775 17 6 0 -2.032618 -1.801374 0.520877 18 1 0 -2.724394 -2.326203 -0.177645 19 1 0 -1.636704 -2.567182 1.227016 20 1 0 -2.642392 -1.087500 1.117134 21 1 0 -0.360318 -1.928668 -0.794703 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0787980 0.9555489 0.8359361 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 634.0274037152 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 161 RedAO= T EigKep= 7.40D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 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. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2846.29836656 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0067 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88942 -61.85144 -56.37172 -56.36799 -56.36799 Alpha occ. eigenvalues -- -10.24390 -10.20171 -10.19609 -10.18840 -10.18504 Alpha occ. eigenvalues -- -10.18440 -10.18367 -8.56220 -6.51540 -6.50339 Alpha occ. eigenvalues -- -6.50328 -2.63114 -2.62777 -2.62768 -2.61810 Alpha occ. eigenvalues -- -2.61809 -0.84993 -0.77485 -0.76356 -0.72042 Alpha occ. eigenvalues -- -0.66797 -0.60547 -0.59908 -0.52227 -0.49150 Alpha occ. eigenvalues -- -0.45432 -0.44671 -0.42401 -0.40866 -0.40365 Alpha occ. eigenvalues -- -0.38915 -0.37047 -0.36108 -0.34399 -0.33883 Alpha occ. eigenvalues -- -0.31508 -0.30738 -0.30389 -0.26560 -0.26266 Alpha virt. eigenvalues -- 0.00975 0.06741 0.10459 0.11853 0.12580 Alpha virt. eigenvalues -- 0.13326 0.13916 0.15942 0.16314 0.16877 Alpha virt. eigenvalues -- 0.17498 0.17876 0.19669 0.20088 0.21133 Alpha virt. eigenvalues -- 0.22214 0.23844 0.25322 0.25459 0.27353 Alpha virt. eigenvalues -- 0.28870 0.32500 0.43968 0.44600 0.46388 Alpha virt. eigenvalues -- 0.47222 0.47680 0.50646 0.51607 0.52092 Alpha virt. eigenvalues -- 0.54114 0.55122 0.55355 0.56413 0.60833 Alpha virt. eigenvalues -- 0.63588 0.64670 0.65526 0.67781 0.70695 Alpha virt. eigenvalues -- 0.71405 0.72892 0.75020 0.76478 0.80025 Alpha virt. eigenvalues -- 0.81689 0.83616 0.84409 0.86306 0.87081 Alpha virt. eigenvalues -- 0.88221 0.88704 0.90738 0.91297 0.92178 Alpha virt. eigenvalues -- 0.94225 0.95682 0.96112 0.97822 0.98980 Alpha virt. eigenvalues -- 1.01466 1.03678 1.08924 1.15483 1.22369 Alpha virt. eigenvalues -- 1.28189 1.37985 1.41478 1.42738 1.54744 Alpha virt. eigenvalues -- 1.56363 1.57045 1.61272 1.65179 1.69280 Alpha virt. eigenvalues -- 1.72141 1.72647 1.75496 1.84384 1.88415 Alpha virt. eigenvalues -- 1.90381 1.90975 1.95455 1.95889 1.99160 Alpha virt. eigenvalues -- 2.00369 2.04792 2.09440 2.11597 2.12623 Alpha virt. eigenvalues -- 2.12846 2.21678 2.25639 2.29565 2.30165 Alpha virt. eigenvalues -- 2.35329 2.35656 2.37642 2.39191 2.45082 Alpha virt. eigenvalues -- 2.53714 2.62568 2.65273 2.67666 2.69947 Alpha virt. eigenvalues -- 2.72026 2.78587 4.09187 4.21117 4.25126 Alpha virt. eigenvalues -- 4.35692 4.54515 4.56566 4.62542 8.67200 Alpha virt. eigenvalues -- 73.68736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.968048 0.375981 -0.038597 -0.016243 -0.034695 0.350387 2 C 0.375981 5.052265 0.372216 -0.042998 -0.019421 -0.039339 3 C -0.038597 0.372216 5.012505 0.376917 -0.044651 -0.016345 4 C -0.016243 -0.042998 0.376917 5.016002 0.372933 -0.039061 5 C -0.034695 -0.019421 -0.044651 0.372933 5.088551 0.343747 6 C 0.350387 -0.039339 -0.016345 -0.039061 0.343747 5.054879 7 H -0.044123 0.005059 -0.000060 0.004663 -0.042193 0.367152 8 Br -0.049823 -0.006549 -0.000561 -0.007974 -0.054176 0.255709 9 H -0.004255 -0.000221 -0.004063 -0.039697 0.357917 -0.033607 10 H 0.004587 0.000070 0.004573 -0.032083 0.367810 -0.032639 11 H -0.000833 -0.003140 -0.038652 0.374587 -0.039352 -0.005416 12 H 0.000161 0.004697 -0.033528 0.367091 -0.032784 0.004590 13 H -0.004877 -0.042109 0.372310 -0.041734 -0.003580 -0.000626 14 H 0.004488 -0.031525 0.368284 -0.033034 0.004763 0.000160 15 H -0.034837 0.369606 -0.038940 -0.003878 -0.000471 -0.004555 16 H -0.034351 0.365697 -0.034065 0.004800 0.000073 0.004925 17 C 0.349414 -0.053374 -0.005054 -0.000812 -0.003683 -0.044743 18 H -0.026458 -0.003553 -0.000317 0.000038 -0.000032 0.004201 19 H -0.031664 0.004912 0.000017 0.000031 -0.000268 -0.003263 20 H -0.032715 -0.005547 0.002705 -0.000178 0.002161 -0.005787 21 H 0.376039 -0.038889 0.004870 0.000036 0.005128 -0.043151 7 8 9 10 11 12 1 C -0.044123 -0.049823 -0.004255 0.004587 -0.000833 0.000161 2 C 0.005059 -0.006549 -0.000221 0.000070 -0.003140 0.004697 3 C -0.000060 -0.000561 -0.004063 0.004573 -0.038652 -0.033528 4 C 0.004663 -0.007974 -0.039697 -0.032083 0.374587 0.367091 5 C -0.042193 -0.054176 0.357917 0.367810 -0.039352 -0.032784 6 C 0.367152 0.255709 -0.033607 -0.032639 -0.005416 0.004590 7 H 0.595460 -0.045103 -0.002850 -0.002650 0.000059 -0.000127 8 Br -0.045103 35.041398 0.004930 -0.001426 0.010685 0.000017 9 H -0.002850 0.004930 0.603888 -0.033225 0.005301 -0.004162 10 H -0.002650 -0.001426 -0.033225 0.579274 -0.003701 -0.002402 11 H 0.000059 0.010685 0.005301 -0.003701 0.578499 -0.033911 12 H -0.000127 0.000017 -0.004162 -0.002402 -0.033911 0.606894 13 H -0.000060 0.000022 0.003627 -0.000018 0.005262 -0.004345 14 H 0.000011 -0.000024 -0.000019 -0.000147 -0.004187 -0.002295 15 H 0.000005 0.009402 0.000053 -0.000030 0.003679 -0.000018 16 H -0.000127 -0.000053 -0.000022 0.000010 -0.000024 -0.000160 17 C -0.004058 0.004857 0.001402 -0.000008 0.000045 -0.000026 18 H -0.000029 -0.000133 -0.000015 0.000002 0.000002 -0.000001 19 H 0.005244 0.000007 0.000236 -0.000021 0.000001 -0.000001 20 H -0.000292 -0.000030 0.003029 -0.000071 -0.000004 0.000005 21 H -0.002448 -0.001029 -0.000086 -0.000123 -0.000065 0.000010 13 14 15 16 17 18 1 C -0.004877 0.004488 -0.034837 -0.034351 0.349414 -0.026458 2 C -0.042109 -0.031525 0.369606 0.365697 -0.053374 -0.003553 3 C 0.372310 0.368284 -0.038940 -0.034065 -0.005054 -0.000317 4 C -0.041734 -0.033034 -0.003878 0.004800 -0.000812 0.000038 5 C -0.003580 0.004763 -0.000471 0.000073 -0.003683 -0.000032 6 C -0.000626 0.000160 -0.004555 0.004925 -0.044743 0.004201 7 H -0.000060 0.000011 0.000005 -0.000127 -0.004058 -0.000029 8 Br 0.000022 -0.000024 0.009402 -0.000053 0.004857 -0.000133 9 H 0.003627 -0.000019 0.000053 -0.000022 0.001402 -0.000015 10 H -0.000018 -0.000147 -0.000030 0.000010 -0.000008 0.000002 11 H 0.005262 -0.004187 0.003679 -0.000024 0.000045 0.000002 12 H -0.004345 -0.002295 -0.000018 -0.000160 -0.000026 -0.000001 13 H 0.617753 -0.035356 0.005342 -0.004105 0.002509 0.000317 14 H -0.035356 0.603794 -0.004320 -0.002423 0.000051 -0.000026 15 H 0.005342 -0.004320 0.583904 -0.033904 0.005510 0.000015 16 H -0.004105 -0.002423 -0.033904 0.609546 -0.006265 0.004539 17 C 0.002509 0.000051 0.005510 -0.006265 5.150780 0.368507 18 H 0.000317 -0.000026 0.000015 0.004539 0.368507 0.565139 19 H -0.000103 0.000002 -0.000155 0.000038 0.366722 -0.028786 20 H 0.002628 -0.000093 -0.000046 -0.000150 0.369245 -0.029549 21 H -0.000043 -0.000136 -0.004743 -0.002242 -0.044139 -0.004028 19 20 21 1 C -0.031664 -0.032715 0.376039 2 C 0.004912 -0.005547 -0.038889 3 C 0.000017 0.002705 0.004870 4 C 0.000031 -0.000178 0.000036 5 C -0.000268 0.002161 0.005128 6 C -0.003263 -0.005787 -0.043151 7 H 0.005244 -0.000292 -0.002448 8 Br 0.000007 -0.000030 -0.001029 9 H 0.000236 0.003029 -0.000086 10 H -0.000021 -0.000071 -0.000123 11 H 0.000001 -0.000004 -0.000065 12 H -0.000001 0.000005 0.000010 13 H -0.000103 0.002628 -0.000043 14 H 0.000002 -0.000093 -0.000136 15 H -0.000155 -0.000046 -0.004743 16 H 0.000038 -0.000150 -0.002242 17 C 0.366722 0.369245 -0.044139 18 H -0.028786 -0.029549 -0.004028 19 H 0.579131 -0.031085 -0.003704 20 H -0.031085 0.573282 0.005212 21 H -0.003704 0.005212 0.611065 Mulliken charges: 1 1 C -0.075634 2 C -0.263835 3 C -0.259564 4 C -0.259408 5 C -0.267776 6 C -0.117218 7 H 0.166467 8 Br -0.160148 9 H 0.141841 10 H 0.152219 11 H 0.151165 12 H 0.130293 13 H 0.127185 14 H 0.132031 15 H 0.148381 16 H 0.128261 17 C -0.456881 18 H 0.150166 19 H 0.142709 20 H 0.147279 21 H 0.142466 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066833 2 C 0.012807 3 C -0.000347 4 C 0.022051 5 C 0.026284 6 C 0.049249 8 Br -0.160148 17 C -0.016727 Electronic spatial extent (au): = 1509.6566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9798 Y= -0.2446 Z= 0.7086 Tot= 2.1170 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.5806 YY= -62.5801 ZZ= -62.3633 XY= 0.5339 XZ= -0.1084 YZ= -0.2012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0726 YY= 0.9279 ZZ= 1.1447 XY= 0.5339 XZ= -0.1084 YZ= -0.2012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.7546 YYY= -3.2919 ZZZ= -3.9653 XYY= 17.9084 XXY= 0.0302 XXZ= -4.1604 XZZ= 19.1351 YZZ= -0.5888 YYZ= -1.4243 XYZ= -1.5398 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -989.2448 YYYY= -545.7267 ZZZZ= -325.7753 XXXY= 1.8317 XXXZ= -18.4394 YYYX= -4.6199 YYYZ= 0.5929 ZZZX= -9.0489 ZZZY= -0.7269 XXYY= -258.5453 XXZZ= -217.1346 YYZZ= -141.6276 XXYZ= 3.4801 YYXZ= -0.2420 ZZXY= -2.0782 N-N= 6.340274037152D+02 E-N=-8.036208056287D+03 KE= 2.827495365944D+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 -0.017590687 -0.002852593 -0.001815441 2 6 -0.010002008 0.001296651 0.010932987 3 6 0.003302789 -0.005665299 0.010267836 4 6 0.007281207 0.005742405 0.008716120 5 6 0.012225255 0.007810721 -0.002768365 6 6 0.010671879 -0.015567840 -0.016689834 7 1 -0.001880506 0.001936846 0.014106014 8 35 -0.003414220 0.005734442 0.002747122 9 1 -0.007378856 0.006710998 0.000930401 10 1 -0.008422823 -0.009342554 0.002779529 11 1 0.003889089 -0.008824803 -0.005265502 12 1 -0.010539802 0.001494557 -0.005130166 13 1 -0.004134955 0.008442123 0.002805653 14 1 0.000451417 -0.001680939 -0.011683847 15 1 0.005046541 -0.007981231 -0.005312208 16 1 0.005033800 0.008603406 -0.005411873 17 6 0.006326195 -0.009790771 -0.008287540 18 1 0.006147906 0.009824769 -0.002737266 19 1 0.000826992 0.000276342 0.010571084 20 1 -0.010251024 0.001854104 -0.002731042 21 1 0.012411811 0.001978663 0.003976341 ------------------------------------------------------------------- Cartesian Forces: Max 0.017590687 RMS 0.007685197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014323956 RMS 0.003920159 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00417 0.00443 0.00548 0.01829 Eigenvalues --- 0.01994 0.03493 0.03917 0.04041 0.04279 Eigenvalues --- 0.04398 0.04707 0.04742 0.04783 0.05219 Eigenvalues --- 0.05389 0.05409 0.05555 0.06145 0.06559 Eigenvalues --- 0.07963 0.08051 0.08071 0.08312 0.08351 Eigenvalues --- 0.08675 0.10254 0.12061 0.13120 0.14871 Eigenvalues --- 0.15129 0.16000 0.16000 0.16000 0.17103 Eigenvalues --- 0.17629 0.21086 0.27080 0.27306 0.27628 Eigenvalues --- 0.28458 0.28665 0.28698 0.28803 0.31682 Eigenvalues --- 0.31899 0.31900 0.31919 0.31966 0.31969 Eigenvalues --- 0.32026 0.32046 0.32059 0.32070 0.32136 Eigenvalues --- 0.32141 0.32369 RFO step: Lambda=-7.24333891D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02410302 RMS(Int)= 0.00039159 Iteration 2 RMS(Cart)= 0.00039331 RMS(Int)= 0.00011636 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00011636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91280 0.00062 0.00000 0.00261 0.00262 2.91542 R2 2.91573 -0.00264 0.00000 -0.00894 -0.00888 2.90684 R3 2.91149 0.00009 0.00000 0.00032 0.00032 2.91181 R4 2.11429 -0.01267 0.00000 -0.03911 -0.03911 2.07518 R5 2.90185 0.00135 0.00000 0.00411 0.00408 2.90593 R6 2.10797 -0.01068 0.00000 -0.03260 -0.03260 2.07536 R7 2.10906 -0.01121 0.00000 -0.03428 -0.03428 2.07477 R8 2.90015 0.00098 0.00000 0.00316 0.00310 2.90325 R9 2.10715 -0.00978 0.00000 -0.02982 -0.02982 2.07733 R10 2.11028 -0.01176 0.00000 -0.03606 -0.03606 2.07422 R11 2.90268 -0.00069 0.00000 -0.00281 -0.00283 2.89986 R12 2.10760 -0.01084 0.00000 -0.03309 -0.03309 2.07451 R13 2.11030 -0.01174 0.00000 -0.03598 -0.03598 2.07431 R14 2.90684 -0.00406 0.00000 -0.01339 -0.01335 2.89348 R15 2.10735 -0.00943 0.00000 -0.02878 -0.02878 2.07857 R16 2.10993 -0.01265 0.00000 -0.03876 -0.03876 2.07117 R17 2.10901 -0.01432 0.00000 -0.04381 -0.04381 2.06520 R18 3.72715 0.00693 0.00000 0.04371 0.04371 3.77087 R19 2.10595 -0.01175 0.00000 -0.03576 -0.03576 2.07019 R20 2.10587 -0.01061 0.00000 -0.03227 -0.03227 2.07360 R21 2.10173 -0.01074 0.00000 -0.03246 -0.03246 2.06927 A1 1.94753 -0.00145 0.00000 -0.00960 -0.00951 1.93802 A2 1.94121 0.00372 0.00000 0.02833 0.02818 1.96939 A3 1.88722 -0.00049 0.00000 -0.00269 -0.00335 1.88386 A4 1.94394 -0.00241 0.00000 -0.01324 -0.01311 1.93083 A5 1.89913 -0.00005 0.00000 -0.02298 -0.02300 1.87613 A6 1.84033 0.00079 0.00000 0.02085 0.02060 1.86092 A7 1.96631 0.00054 0.00000 0.00756 0.00755 1.97386 A8 1.91395 -0.00123 0.00000 -0.01809 -0.01813 1.89582 A9 1.91876 -0.00124 0.00000 -0.01008 -0.01018 1.90858 A10 1.89446 0.00020 0.00000 0.00103 0.00106 1.89552 A11 1.91650 0.00124 0.00000 0.01395 0.01395 1.93046 A12 1.85009 0.00050 0.00000 0.00555 0.00539 1.85547 A13 1.94010 -0.00141 0.00000 0.00095 0.00087 1.94097 A14 1.92058 0.00071 0.00000 0.00207 0.00209 1.92267 A15 1.91603 0.00019 0.00000 -0.00073 -0.00072 1.91531 A16 1.91254 0.00019 0.00000 -0.00246 -0.00244 1.91010 A17 1.91508 0.00102 0.00000 0.00719 0.00722 1.92230 A18 1.85774 -0.00066 0.00000 -0.00733 -0.00733 1.85041 A19 1.93821 0.00120 0.00000 0.00682 0.00670 1.94491 A20 1.90991 -0.00014 0.00000 -0.00065 -0.00062 1.90929 A21 1.91578 0.00101 0.00000 0.01533 0.01532 1.93110 A22 1.92341 -0.00174 0.00000 -0.02093 -0.02093 1.90248 A23 1.91640 -0.00072 0.00000 -0.00241 -0.00253 1.91387 A24 1.85846 0.00036 0.00000 0.00170 0.00159 1.86005 A25 1.96726 -0.00083 0.00000 -0.00025 -0.00014 1.96711 A26 1.89307 0.00232 0.00000 0.01763 0.01752 1.91059 A27 1.92156 0.00109 0.00000 0.01280 0.01271 1.93427 A28 1.90254 -0.00235 0.00000 -0.02554 -0.02556 1.87698 A29 1.93141 -0.00067 0.00000 -0.01490 -0.01494 1.91647 A30 1.84334 0.00056 0.00000 0.01120 0.01074 1.85408 A31 1.95898 0.00338 0.00000 0.01820 0.01808 1.97706 A32 1.91647 -0.00083 0.00000 0.00700 0.00655 1.92302 A33 1.93863 -0.00230 0.00000 -0.02555 -0.02554 1.91308 A34 1.91444 0.00024 0.00000 0.01430 0.01397 1.92841 A35 1.92641 -0.00191 0.00000 -0.01970 -0.01966 1.90675 A36 1.80262 0.00122 0.00000 0.00509 0.00527 1.80789 A37 1.93988 -0.00305 0.00000 -0.02073 -0.02072 1.91916 A38 1.93869 0.00036 0.00000 0.00391 0.00387 1.94257 A39 1.96654 0.00142 0.00000 0.00927 0.00925 1.97579 A40 1.86929 0.00123 0.00000 0.00588 0.00587 1.87516 A41 1.87337 0.00054 0.00000 0.00010 0.00012 1.87350 A42 1.87147 -0.00041 0.00000 0.00208 0.00202 1.87349 D1 -0.91871 0.00073 0.00000 0.00886 0.00886 -0.90985 D2 1.19328 0.00048 0.00000 0.00251 0.00249 1.19578 D3 -3.06240 -0.00034 0.00000 -0.00707 -0.00698 -3.06938 D4 1.26372 -0.00072 0.00000 0.00567 0.00566 1.26938 D5 -2.90747 -0.00097 0.00000 -0.00067 -0.00071 -2.90818 D6 -0.87997 -0.00179 0.00000 -0.01025 -0.01019 -0.89016 D7 -3.00669 0.00198 0.00000 0.04467 0.04460 -2.96209 D8 -0.89470 0.00173 0.00000 0.03833 0.03823 -0.85647 D9 1.13280 0.00091 0.00000 0.02875 0.02875 1.16156 D10 0.88489 -0.00025 0.00000 -0.00442 -0.00448 0.88040 D11 3.01919 0.00178 0.00000 0.03131 0.03134 3.05054 D12 -1.28115 0.00148 0.00000 0.02717 0.02713 -1.25402 D13 -1.29602 -0.00221 0.00000 -0.02438 -0.02437 -1.32039 D14 0.83829 -0.00018 0.00000 0.01135 0.01146 0.84975 D15 2.82113 -0.00048 0.00000 0.00721 0.00724 2.82837 D16 2.96582 -0.00178 0.00000 -0.02841 -0.02847 2.93735 D17 -1.18306 0.00025 0.00000 0.00732 0.00736 -1.17570 D18 0.79978 -0.00004 0.00000 0.00318 0.00314 0.80292 D19 1.00230 0.00087 0.00000 0.01320 0.01335 1.01564 D20 3.08177 0.00065 0.00000 0.00954 0.00968 3.09145 D21 -1.10121 0.00135 0.00000 0.02140 0.02158 -1.07963 D22 -3.09646 -0.00005 0.00000 0.01200 0.01205 -3.08441 D23 -1.01698 -0.00028 0.00000 0.00834 0.00838 -1.00860 D24 1.08323 0.00043 0.00000 0.02020 0.02028 1.10351 D25 -1.03929 -0.00089 0.00000 -0.01001 -0.01024 -1.04953 D26 1.04018 -0.00112 0.00000 -0.01367 -0.01390 1.02628 D27 3.14039 -0.00041 0.00000 -0.00181 -0.00200 3.13839 D28 0.96312 -0.00044 0.00000 -0.01013 -0.01018 0.95295 D29 -1.15887 -0.00023 0.00000 -0.00906 -0.00909 -1.16796 D30 3.08525 0.00004 0.00000 -0.00094 -0.00098 3.08426 D31 -1.15996 0.00062 0.00000 0.00711 0.00711 -1.15284 D32 3.00123 0.00084 0.00000 0.00818 0.00820 3.00943 D33 0.96217 0.00111 0.00000 0.01630 0.01630 0.97847 D34 3.10807 -0.00076 0.00000 -0.00766 -0.00766 3.10041 D35 0.98608 -0.00054 0.00000 -0.00660 -0.00658 0.97950 D36 -1.05299 -0.00028 0.00000 0.00152 0.00153 -1.05146 D37 -0.96594 0.00076 0.00000 0.01796 0.01802 -0.94791 D38 1.16130 -0.00073 0.00000 -0.00429 -0.00429 1.15701 D39 -3.08831 0.00020 0.00000 0.00618 0.00617 -3.08214 D40 1.16074 0.00086 0.00000 0.01953 0.01957 1.18032 D41 -2.99521 -0.00064 0.00000 -0.00272 -0.00274 -2.99795 D42 -0.96163 0.00029 0.00000 0.00775 0.00772 -0.95391 D43 -3.08862 0.00076 0.00000 0.01340 0.01344 -3.07517 D44 -0.96139 -0.00074 0.00000 -0.00885 -0.00887 -0.97025 D45 1.07219 0.00020 0.00000 0.00162 0.00159 1.07379 D46 0.95081 -0.00141 0.00000 -0.01964 -0.01963 0.93118 D47 -1.15752 0.00049 0.00000 0.00055 0.00066 -1.15687 D48 3.11660 -0.00207 0.00000 -0.02962 -0.02969 3.08691 D49 -1.16853 -0.00085 0.00000 -0.00923 -0.00921 -1.17774 D50 3.00632 0.00105 0.00000 0.01096 0.01108 3.01740 D51 0.99725 -0.00151 0.00000 -0.01921 -0.01926 0.97799 D52 3.07282 0.00017 0.00000 0.00252 0.00248 3.07530 D53 0.96449 0.00207 0.00000 0.02271 0.02277 0.98726 D54 -1.04458 -0.00049 0.00000 -0.00746 -0.00758 -1.05215 D55 -0.91346 0.00066 0.00000 0.00732 0.00739 -0.90607 D56 -3.04892 -0.00076 0.00000 -0.02421 -0.02435 -3.07328 D57 1.25935 -0.00130 0.00000 -0.02749 -0.02747 1.23188 D58 1.18945 0.00142 0.00000 0.01182 0.01186 1.20131 D59 -0.94601 0.00000 0.00000 -0.01971 -0.01988 -0.96589 D60 -2.92092 -0.00054 0.00000 -0.02299 -0.02300 -2.94392 D61 -3.07381 0.00035 0.00000 0.00202 0.00216 -3.07165 D62 1.07392 -0.00107 0.00000 -0.02952 -0.02958 1.04433 D63 -0.90099 -0.00161 0.00000 -0.03280 -0.03270 -0.93369 Item Value Threshold Converged? Maximum Force 0.014324 0.000450 NO RMS Force 0.003920 0.000300 NO Maximum Displacement 0.121498 0.001800 NO RMS Displacement 0.024140 0.001200 NO Predicted change in Energy=-3.785056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006785 -0.018334 0.002398 2 6 0 0.004131 -0.001465 1.545079 3 6 0 1.417598 0.011488 2.150576 4 6 0 2.250005 1.176689 1.594043 5 6 0 2.282888 1.159884 0.059949 6 6 0 0.883968 1.112848 -0.560759 7 1 0 0.950656 1.032251 -1.648596 8 35 0 -0.021653 2.867927 -0.275460 9 1 0 2.828895 0.269641 -0.285301 10 1 0 2.832178 2.025557 -0.327529 11 1 0 1.817742 2.127530 1.931941 12 1 0 3.274829 1.141908 1.985739 13 1 0 1.929411 -0.937933 1.938310 14 1 0 1.351888 0.082359 3.243940 15 1 0 -0.530931 0.895327 1.885070 16 1 0 -0.567868 -0.861494 1.917371 17 6 0 0.435465 -1.378931 -0.580064 18 1 0 -0.232352 -2.168044 -0.217524 19 1 0 0.379779 -1.378757 -1.675953 20 1 0 1.456478 -1.663541 -0.305155 21 1 0 -1.021433 0.159862 -0.339544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542776 0.000000 3 C 2.570205 1.537753 0.000000 4 C 2.998908 2.536611 1.536334 0.000000 5 C 2.563621 2.957545 2.537373 1.534539 0.000000 6 C 1.538236 2.539756 2.974743 2.552118 1.531165 7 H 2.172648 3.487698 3.961528 3.496267 2.170313 8 Br 2.899744 3.398299 4.014516 3.393488 2.888047 9 H 2.851316 3.376845 2.826995 2.165591 1.099934 10 H 3.502740 3.951371 3.492638 2.179895 1.096015 11 H 3.406969 2.823379 2.164614 1.097782 2.158021 12 H 3.994986 3.492699 2.180442 1.097679 2.166319 13 H 2.879221 2.176765 1.099277 2.166316 2.837961 14 H 3.510988 2.170162 1.097627 2.174013 3.487925 15 H 2.160642 1.098236 2.156022 2.810243 3.364318 16 H 2.169854 1.097922 2.181411 3.492726 3.957625 17 C 1.540861 2.568987 3.217802 3.814511 3.204399 18 H 2.174122 2.802991 3.616710 4.542148 4.180733 19 H 2.192427 3.523222 4.201449 4.552024 3.616612 20 H 2.214250 2.880134 2.972852 3.507641 2.964454 21 H 1.098140 2.151654 3.488781 3.933829 3.475367 6 7 8 9 10 6 C 0.000000 7 H 1.092855 0.000000 8 Br 1.995457 2.490098 0.000000 9 H 2.137666 2.442935 3.857047 0.000000 10 H 2.164014 2.504397 2.976013 1.756427 0.000000 11 H 2.848696 3.843400 2.967184 3.064367 2.478847 12 H 3.493095 4.315345 4.354188 2.473324 2.515549 13 H 3.397647 4.207789 4.815807 2.685471 3.838136 14 H 3.969458 5.000020 4.693845 3.830427 4.326970 15 H 2.833961 3.834142 2.969580 4.048509 4.181330 16 H 3.485252 4.313734 4.360669 4.203478 4.993491 17 C 2.531895 2.687189 4.282236 2.921161 4.171157 18 H 3.482561 3.699914 5.040709 3.913839 5.195165 19 H 2.775961 2.477823 4.489638 3.263326 4.407024 20 H 2.846302 3.054175 4.766545 2.370889 3.937321 21 H 2.141886 2.522660 2.887435 3.852275 4.281505 11 12 13 14 15 11 H 0.000000 12 H 1.759956 0.000000 13 H 3.067503 2.477527 0.000000 14 H 2.474083 2.530497 1.754765 0.000000 15 H 2.652694 3.815068 3.068707 2.460173 0.000000 16 H 3.824345 4.334122 2.498536 2.517162 1.757506 17 C 4.529474 4.582572 2.961177 4.195022 3.490424 18 H 5.222552 5.301931 3.291507 4.422201 3.727505 19 H 5.232465 5.305003 3.957093 5.223524 4.322238 20 H 4.416711 4.052795 2.404851 3.956663 3.910842 21 H 4.134282 4.982894 3.886034 4.298840 2.393828 16 17 18 19 20 16 H 0.000000 17 C 2.740730 0.000000 18 H 2.525356 1.095497 0.000000 19 H 3.752009 1.097303 1.767681 0.000000 20 H 3.111411 1.095009 1.764752 1.766202 0.000000 21 H 2.518443 2.132671 2.461033 2.473203 3.076691 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] Deg. of freedom 57 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 -0.903594 -1.105139 -0.254596 2 6 0 -1.399785 -0.077543 -1.292863 3 6 0 -1.964339 1.201795 -0.653132 4 6 0 -0.945883 1.841164 0.303048 5 6 0 -0.460509 0.837948 1.357931 6 6 0 0.074382 -0.456941 0.740177 7 1 0 0.344883 -1.170679 1.522314 8 35 0 1.808701 -0.082731 -0.173031 9 1 0 -1.296648 0.568765 2.019949 10 1 0 0.305866 1.287494 1.999667 11 1 0 -0.082651 2.201401 -0.271569 12 1 0 -1.379482 2.718657 0.799934 13 1 0 -2.889114 0.974511 -0.104003 14 1 0 -2.245738 1.915673 -1.437974 15 1 0 -0.558878 0.197690 -1.943436 16 1 0 -2.149982 -0.548778 -1.941382 17 6 0 -2.055570 -1.803397 0.493494 18 1 0 -2.712902 -2.310175 -0.221492 19 1 0 -1.676797 -2.563768 1.188072 20 1 0 -2.675518 -1.111583 1.073239 21 1 0 -0.355798 -1.890942 -0.791574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0560645 0.9707366 0.8475707 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 636.2467728431 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 161 RedAO= T EigKep= 7.39D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510044/Gau-17416.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999950 -0.007026 0.003568 0.006109 Ang= -1.14 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) = -2846.30223469 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 -0.003278657 0.000065008 0.000016632 2 6 -0.000726815 0.000391117 0.001815952 3 6 0.000439823 -0.000794987 0.000101056 4 6 0.000430696 0.000613799 0.001382365 5 6 0.001160417 0.002185527 0.000061910 6 6 0.004173657 -0.006114231 -0.001429873 7 1 -0.000776053 0.001733233 0.000390456 8 35 -0.001733048 0.003190903 -0.000014360 9 1 -0.000595279 -0.000642214 -0.000188356 10 1 -0.000587641 -0.000132934 0.000136477 11 1 -0.000010953 -0.000101035 -0.000583238 12 1 -0.000366871 -0.000401859 -0.000344369 13 1 -0.000046827 -0.000099887 -0.000222801 14 1 -0.000176416 0.000221126 -0.000353822 15 1 0.000241277 -0.000269184 -0.001001668 16 1 0.000641135 -0.000257954 -0.000285396 17 6 0.000852978 -0.000799653 -0.001023888 18 1 -0.000303668 -0.000066885 0.000284227 19 1 -0.000185146 0.000579490 0.000378776 20 1 0.000088007 0.000465656 0.000634389 21 1 0.000759383 0.000234964 0.000245532 ------------------------------------------------------------------- Cartesian Forces: Max 0.006114231 RMS 0.001298935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003589419 RMS 0.000454277 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.87D-03 DEPred=-3.79D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2668D-01 Trust test= 1.02D+00 RLast= 2.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00414 0.00440 0.00540 0.01822 Eigenvalues --- 0.01989 0.03507 0.03834 0.03957 0.04165 Eigenvalues --- 0.04494 0.04645 0.04762 0.04789 0.05180 Eigenvalues --- 0.05401 0.05500 0.05576 0.06164 0.06610 Eigenvalues --- 0.08046 0.08090 0.08100 0.08302 0.08369 Eigenvalues --- 0.08786 0.10360 0.12089 0.13072 0.14454 Eigenvalues --- 0.14975 0.15966 0.16000 0.16079 0.17103 Eigenvalues --- 0.17667 0.21200 0.27104 0.27335 0.27665 Eigenvalues --- 0.28456 0.28632 0.28677 0.28808 0.31476 Eigenvalues --- 0.31813 0.31901 0.31910 0.31944 0.31970 Eigenvalues --- 0.32008 0.32044 0.32066 0.32102 0.32130 Eigenvalues --- 0.32314 0.33269 RFO step: Lambda=-2.66202269D-04 EMin= 2.30010982D-03 Quartic linear search produced a step of 0.05894. Iteration 1 RMS(Cart)= 0.00790821 RMS(Int)= 0.00006583 Iteration 2 RMS(Cart)= 0.00007112 RMS(Int)= 0.00002434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91542 0.00020 0.00015 0.00068 0.00084 2.91627 R2 2.90684 0.00100 -0.00052 0.00460 0.00409 2.91093 R3 2.91181 -0.00014 0.00002 -0.00052 -0.00050 2.91131 R4 2.07518 -0.00075 -0.00231 -0.00143 -0.00373 2.07145 R5 2.90593 0.00024 0.00024 0.00041 0.00064 2.90657 R6 2.07536 -0.00065 -0.00192 -0.00124 -0.00316 2.07220 R7 2.07477 -0.00023 -0.00202 0.00018 -0.00184 2.07293 R8 2.90325 0.00044 0.00018 0.00091 0.00108 2.90433 R9 2.07733 0.00011 -0.00176 0.00117 -0.00059 2.07674 R10 2.07422 -0.00033 -0.00213 -0.00010 -0.00222 2.07199 R11 2.89986 0.00030 -0.00017 0.00116 0.00099 2.90084 R12 2.07451 -0.00026 -0.00195 0.00004 -0.00191 2.07259 R13 2.07431 -0.00045 -0.00212 -0.00051 -0.00264 2.07168 R14 2.89348 0.00002 -0.00079 0.00081 0.00003 2.89351 R15 2.07857 0.00029 -0.00170 0.00173 0.00003 2.07861 R16 2.07117 -0.00045 -0.00228 -0.00042 -0.00271 2.06846 R17 2.06520 -0.00056 -0.00258 -0.00066 -0.00324 2.06195 R18 3.77087 0.00359 0.00258 0.02377 0.02635 3.79722 R19 2.07019 0.00033 -0.00211 0.00207 -0.00004 2.07015 R20 2.07360 -0.00037 -0.00190 -0.00034 -0.00224 2.07136 R21 2.06927 0.00012 -0.00191 0.00128 -0.00063 2.06863 A1 1.93802 0.00014 -0.00056 -0.00019 -0.00076 1.93725 A2 1.96939 -0.00013 0.00166 -0.00516 -0.00354 1.96585 A3 1.88386 0.00006 -0.00020 0.00422 0.00399 1.88785 A4 1.93083 -0.00044 -0.00077 -0.00551 -0.00629 1.92454 A5 1.87613 0.00006 -0.00136 0.00177 0.00042 1.87656 A6 1.86092 0.00034 0.00121 0.00576 0.00697 1.86789 A7 1.97386 -0.00015 0.00045 -0.00205 -0.00161 1.97225 A8 1.89582 -0.00047 -0.00107 -0.00409 -0.00515 1.89066 A9 1.90858 0.00006 -0.00060 -0.00169 -0.00231 1.90627 A10 1.89552 0.00043 0.00006 0.00590 0.00597 1.90149 A11 1.93046 -0.00013 0.00082 -0.00395 -0.00314 1.92732 A12 1.85547 0.00029 0.00032 0.00647 0.00677 1.86224 A13 1.94097 0.00019 0.00005 0.00152 0.00156 1.94253 A14 1.92267 -0.00010 0.00012 -0.00073 -0.00062 1.92205 A15 1.91531 -0.00017 -0.00004 -0.00248 -0.00251 1.91280 A16 1.91010 0.00004 -0.00014 0.00092 0.00078 1.91088 A17 1.92230 -0.00013 0.00043 -0.00194 -0.00151 1.92078 A18 1.85041 0.00017 -0.00043 0.00274 0.00231 1.85272 A19 1.94491 0.00002 0.00040 -0.00059 -0.00023 1.94468 A20 1.90929 0.00021 -0.00004 0.00319 0.00317 1.91246 A21 1.93110 -0.00007 0.00090 -0.00224 -0.00134 1.92976 A22 1.90248 -0.00031 -0.00123 -0.00258 -0.00381 1.89866 A23 1.91387 -0.00004 -0.00015 -0.00169 -0.00183 1.91204 A24 1.86005 0.00021 0.00009 0.00412 0.00420 1.86425 A25 1.96711 0.00011 -0.00001 0.00080 0.00078 1.96790 A26 1.91059 0.00012 0.00103 -0.00084 0.00017 1.91076 A27 1.93427 0.00010 0.00075 0.00212 0.00287 1.93714 A28 1.87698 -0.00060 -0.00151 -0.00723 -0.00873 1.86825 A29 1.91647 -0.00003 -0.00088 0.00005 -0.00083 1.91564 A30 1.85408 0.00030 0.00063 0.00506 0.00566 1.85974 A31 1.97706 0.00009 0.00107 0.00735 0.00835 1.98541 A32 1.92302 0.00047 0.00039 0.00732 0.00755 1.93058 A33 1.91308 -0.00022 -0.00151 -0.00312 -0.00461 1.90848 A34 1.92841 0.00018 0.00082 0.00545 0.00612 1.93452 A35 1.90675 0.00014 -0.00116 -0.00171 -0.00284 1.90390 A36 1.80789 -0.00073 0.00031 -0.01763 -0.01728 1.79061 A37 1.91916 -0.00009 -0.00122 0.00006 -0.00116 1.91800 A38 1.94257 -0.00060 0.00023 -0.00365 -0.00343 1.93914 A39 1.97579 -0.00086 0.00055 -0.00640 -0.00587 1.96992 A40 1.87516 0.00044 0.00035 0.00360 0.00394 1.87910 A41 1.87350 0.00042 0.00001 0.00198 0.00198 1.87547 A42 1.87349 0.00080 0.00012 0.00517 0.00528 1.87877 D1 -0.90985 0.00025 0.00052 0.00348 0.00400 -0.90584 D2 1.19578 0.00036 0.00015 0.00678 0.00693 1.20271 D3 -3.06938 0.00048 -0.00041 0.01131 0.01090 -3.05848 D4 1.26938 -0.00033 0.00033 -0.00790 -0.00757 1.26180 D5 -2.90818 -0.00021 -0.00004 -0.00460 -0.00465 -2.91283 D6 -0.89016 -0.00010 -0.00060 -0.00007 -0.00067 -0.89083 D7 -2.96209 0.00005 0.00263 -0.00110 0.00151 -2.96058 D8 -0.85647 0.00017 0.00225 0.00219 0.00444 -0.85203 D9 1.16156 0.00028 0.00169 0.00672 0.00841 1.16997 D10 0.88040 -0.00035 -0.00026 -0.01124 -0.01153 0.86888 D11 3.05054 0.00031 0.00185 0.00701 0.00889 3.05943 D12 -1.25402 -0.00043 0.00160 -0.01184 -0.01024 -1.26426 D13 -1.32039 0.00005 -0.00144 -0.00022 -0.00169 -1.32207 D14 0.84975 0.00071 0.00068 0.01802 0.01873 0.86848 D15 2.82837 -0.00004 0.00043 -0.00082 -0.00040 2.82797 D16 2.93735 -0.00016 -0.00168 -0.00517 -0.00688 2.93047 D17 -1.17570 0.00050 0.00043 0.01308 0.01354 -1.16216 D18 0.80292 -0.00025 0.00019 -0.00577 -0.00559 0.79733 D19 1.01564 0.00013 0.00079 0.01982 0.02060 1.03624 D20 3.09145 0.00024 0.00057 0.02203 0.02260 3.11405 D21 -1.07963 0.00024 0.00127 0.02152 0.02279 -1.05683 D22 -3.08441 -0.00013 0.00071 0.01138 0.01211 -3.07230 D23 -1.00860 -0.00002 0.00049 0.01359 0.01411 -0.99449 D24 1.10351 -0.00002 0.00120 0.01308 0.01430 1.11781 D25 -1.04953 -0.00009 -0.00060 0.01389 0.01327 -1.03626 D26 1.02628 0.00002 -0.00082 0.01611 0.01527 1.04155 D27 3.13839 0.00002 -0.00012 0.01560 0.01546 -3.12933 D28 0.95295 0.00003 -0.00060 0.00773 0.00713 0.96008 D29 -1.16796 -0.00007 -0.00054 0.00605 0.00551 -1.16245 D30 3.08426 -0.00012 -0.00006 0.00460 0.00454 3.08880 D31 -1.15284 0.00043 0.00042 0.01012 0.01054 -1.14231 D32 3.00943 0.00032 0.00048 0.00843 0.00892 3.01835 D33 0.97847 0.00028 0.00096 0.00699 0.00795 0.98642 D34 3.10041 -0.00009 -0.00045 0.00107 0.00061 3.10103 D35 0.97950 -0.00020 -0.00039 -0.00062 -0.00100 0.97850 D36 -1.05146 -0.00025 0.00009 -0.00206 -0.00197 -1.05343 D37 -0.94791 -0.00004 0.00106 -0.00568 -0.00460 -0.95251 D38 1.15701 -0.00028 -0.00025 -0.00717 -0.00742 1.14959 D39 -3.08214 0.00005 0.00036 -0.00153 -0.00116 -3.08330 D40 1.18032 -0.00001 0.00115 -0.00498 -0.00381 1.17650 D41 -2.99795 -0.00026 -0.00016 -0.00647 -0.00663 -3.00458 D42 -0.95391 0.00008 0.00046 -0.00083 -0.00037 -0.95428 D43 -3.07517 0.00014 0.00079 -0.00223 -0.00143 -3.07661 D44 -0.97025 -0.00011 -0.00052 -0.00372 -0.00425 -0.97450 D45 1.07379 0.00023 0.00009 0.00191 0.00201 1.07579 D46 0.93118 -0.00025 -0.00116 -0.00752 -0.00868 0.92250 D47 -1.15687 0.00035 0.00004 0.00165 0.00170 -1.15516 D48 3.08691 -0.00014 -0.00175 -0.00527 -0.00702 3.07989 D49 -1.17774 -0.00032 -0.00054 -0.00942 -0.00996 -1.18770 D50 3.01740 0.00029 0.00065 -0.00025 0.00042 3.01783 D51 0.97799 -0.00020 -0.00114 -0.00717 -0.00830 0.96969 D52 3.07530 -0.00036 0.00015 -0.01196 -0.01181 3.06349 D53 0.98726 0.00024 0.00134 -0.00278 -0.00143 0.98583 D54 -1.05215 -0.00025 -0.00045 -0.00970 -0.01016 -1.06231 D55 -0.90607 0.00047 0.00044 0.01382 0.01427 -0.89180 D56 -3.07328 -0.00035 -0.00144 -0.00551 -0.00698 -3.08025 D57 1.23188 0.00035 -0.00162 0.01360 0.01198 1.24387 D58 1.20131 0.00028 0.00070 0.00838 0.00910 1.21042 D59 -0.96589 -0.00055 -0.00117 -0.01094 -0.01215 -0.97804 D60 -2.94392 0.00016 -0.00136 0.00817 0.00681 -2.93711 D61 -3.07165 0.00029 0.00013 0.01044 0.01060 -3.06104 D62 1.04433 -0.00053 -0.00174 -0.00888 -0.01065 1.03369 D63 -0.93369 0.00017 -0.00193 0.01023 0.00831 -0.92538 Item Value Threshold Converged? Maximum Force 0.003589 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.052805 0.001800 NO RMS Displacement 0.007921 0.001200 NO Predicted change in Energy=-1.483981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001656 -0.019550 0.003664 2 6 0 0.002824 -0.001554 1.546781 3 6 0 1.419079 0.007313 2.146671 4 6 0 2.251864 1.175147 1.594661 5 6 0 2.285026 1.163945 0.060000 6 6 0 0.887094 1.106824 -0.562121 7 1 0 0.948572 1.037745 -1.649333 8 35 0 -0.027485 2.874657 -0.286440 9 1 0 2.829636 0.274134 -0.288613 10 1 0 2.826960 2.032732 -0.326815 11 1 0 1.820609 2.125589 1.931684 12 1 0 3.275909 1.135791 1.984050 13 1 0 1.928330 -0.941653 1.927926 14 1 0 1.355248 0.074474 3.239200 15 1 0 -0.531275 0.895731 1.881545 16 1 0 -0.564990 -0.863390 1.918424 17 6 0 0.435404 -1.380397 -0.573740 18 1 0 -0.241675 -2.166967 -0.223114 19 1 0 0.398869 -1.374040 -1.669229 20 1 0 1.450167 -1.664369 -0.277212 21 1 0 -1.023361 0.162608 -0.339459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543222 0.000000 3 C 2.569492 1.538091 0.000000 4 C 3.003666 2.538721 1.536908 0.000000 5 C 2.572472 2.962659 2.538082 1.535060 0.000000 6 C 1.540399 2.541240 2.971445 2.553228 1.531180 7 H 2.178743 3.491379 3.961416 3.498707 2.173443 8 Br 2.908856 3.410895 4.029173 3.409151 2.897285 9 H 2.858172 3.381648 2.826919 2.166187 1.099952 10 H 3.507623 3.952774 3.493220 2.181343 1.094582 11 H 3.409908 2.824399 2.166689 1.096770 2.154911 12 H 3.997183 3.492541 2.178928 1.096285 2.164396 13 H 2.874915 2.176381 1.098964 2.167160 2.837238 14 H 3.508525 2.167744 1.096451 2.172535 3.486939 15 H 2.155967 1.096563 2.159505 2.811804 3.364746 16 H 2.167824 1.096947 2.178704 3.492152 3.960608 17 C 1.540597 2.566114 3.208424 3.812125 3.208801 18 H 2.173026 2.807369 3.619596 4.548821 4.190387 19 H 2.188834 3.518990 4.184502 4.537061 3.604052 20 H 2.209640 2.861242 2.944604 3.494207 2.968175 21 H 1.096164 2.153580 3.488621 3.936135 3.479608 6 7 8 9 10 6 C 0.000000 7 H 1.091138 0.000000 8 Br 2.009400 2.486848 0.000000 9 H 2.131115 2.443985 3.863401 0.000000 10 H 2.162350 2.503477 2.976294 1.759015 0.000000 11 H 2.851034 3.842855 2.982721 3.061983 2.474304 12 H 3.491455 4.315968 4.369347 2.471155 2.519157 13 H 3.388328 4.204132 4.826267 2.683940 3.839057 14 H 3.966731 4.999103 4.709895 3.828727 4.326334 15 H 2.833344 3.831086 2.978273 4.048666 4.177005 16 H 3.484737 4.316720 4.373023 4.205765 4.993390 17 C 2.527929 2.695859 4.289790 2.924229 4.174921 18 H 3.479476 3.704182 5.046569 3.923801 5.202379 19 H 2.760206 2.473717 4.488353 3.245182 4.393609 20 H 2.842136 3.071764 4.773500 2.379257 3.945451 21 H 2.142653 2.523917 2.889601 3.854947 4.280479 11 12 13 14 15 11 H 0.000000 12 H 1.760778 0.000000 13 H 3.069135 2.476871 0.000000 14 H 2.476536 2.527990 1.755100 0.000000 15 H 2.654510 3.816122 3.070471 2.465088 0.000000 16 H 3.824298 4.330536 2.494567 2.512241 1.759831 17 C 4.526354 4.576238 2.946125 4.183452 3.484775 18 H 5.227065 5.305957 3.292004 4.422877 3.727410 19 H 5.218747 5.284227 3.932650 5.206297 4.315673 20 H 4.402298 4.035782 2.369302 3.923995 3.891075 21 H 4.135161 4.982921 3.882385 4.297947 2.390080 16 17 18 19 20 16 H 0.000000 17 C 2.734769 0.000000 18 H 2.527851 1.095475 0.000000 19 H 3.749805 1.096117 1.769259 0.000000 20 H 3.085975 1.094674 1.765746 1.768397 0.000000 21 H 2.522065 2.136293 2.459978 2.480386 3.075721 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] Deg. of freedom 57 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 -0.902919 -1.110462 -0.252122 2 6 0 -1.404800 -0.088520 -1.293892 3 6 0 -1.976677 1.188761 -0.655742 4 6 0 -0.959155 1.842915 0.292318 5 6 0 -0.463152 0.850751 1.353450 6 6 0 0.067699 -0.450394 0.745395 7 1 0 0.353703 -1.155848 1.527137 8 35 0 1.816536 -0.081049 -0.172668 9 1 0 -1.295508 0.579347 2.019346 10 1 0 0.306556 1.304866 1.985462 11 1 0 -0.098444 2.203035 -0.284218 12 1 0 -1.399111 2.717751 0.785207 13 1 0 -2.896594 0.955392 -0.101654 14 1 0 -2.265568 1.895425 -1.442744 15 1 0 -0.563855 0.183513 -1.942938 16 1 0 -2.156219 -0.565698 -1.934956 17 6 0 -2.054349 -1.802474 0.502044 18 1 0 -2.701520 -2.329113 -0.207806 19 1 0 -1.671227 -2.541960 1.214680 20 1 0 -2.681622 -1.099032 1.058829 21 1 0 -0.349237 -1.894429 -0.781657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0573999 0.9645740 0.8429753 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 635.1219063862 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 161 RedAO= T EigKep= 7.39D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510044/Gau-17416.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 0.003192 -0.000061 -0.001393 Ang= 0.40 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) = -2846.30240376 A.U. after 10 cycles NFock= 10 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 0.000241193 0.000742451 0.000055889 2 6 0.000168969 0.000008776 0.000045868 3 6 -0.000124007 0.000385382 -0.000312046 4 6 -0.000196846 -0.000141007 -0.000023730 5 6 -0.000722056 0.000238505 -0.000087295 6 6 0.001310880 -0.002359926 0.000381095 7 1 -0.000279789 0.000546033 -0.000348996 8 35 -0.000519574 0.000932115 0.000276439 9 1 0.000183456 -0.000387104 -0.000111607 10 1 0.000047455 0.000238794 -0.000122227 11 1 -0.000242372 0.000251361 0.000091143 12 1 0.000363664 -0.000112793 0.000121303 13 1 0.000060527 -0.000115621 -0.000068238 14 1 -0.000018789 0.000072726 0.000412317 15 1 -0.000060713 0.000303074 0.000134030 16 1 -0.000085207 -0.000343912 0.000124937 17 6 0.000110862 -0.000185718 -0.000343526 18 1 -0.000188953 -0.000259892 0.000064990 19 1 -0.000039876 -0.000063392 -0.000305216 20 1 0.000166570 0.000078075 0.000164224 21 1 -0.000175392 0.000172073 -0.000149355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359926 RMS 0.000440464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001092560 RMS 0.000189457 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.69D-04 DEPred=-1.48D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.81D-02 DXNew= 8.4853D-01 2.6434D-01 Trust test= 1.14D+00 RLast= 8.81D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00231 0.00411 0.00449 0.00541 0.01718 Eigenvalues --- 0.01936 0.03343 0.03708 0.03995 0.04159 Eigenvalues --- 0.04463 0.04653 0.04786 0.04801 0.05228 Eigenvalues --- 0.05413 0.05502 0.05536 0.06117 0.06618 Eigenvalues --- 0.08048 0.08104 0.08117 0.08327 0.08396 Eigenvalues --- 0.08832 0.10467 0.12074 0.12452 0.13292 Eigenvalues --- 0.14994 0.15976 0.16036 0.16117 0.17175 Eigenvalues --- 0.17679 0.21287 0.27129 0.27404 0.27747 Eigenvalues --- 0.28463 0.28621 0.28754 0.29430 0.31682 Eigenvalues --- 0.31893 0.31903 0.31940 0.31956 0.31995 Eigenvalues --- 0.32027 0.32044 0.32096 0.32125 0.32219 Eigenvalues --- 0.32466 0.35435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.05665404D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19754 -0.19754 Iteration 1 RMS(Cart)= 0.00711183 RMS(Int)= 0.00004294 Iteration 2 RMS(Cart)= 0.00004146 RMS(Int)= 0.00001182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91627 0.00034 0.00017 0.00179 0.00196 2.91823 R2 2.91093 -0.00052 0.00081 -0.00284 -0.00202 2.90891 R3 2.91131 0.00055 -0.00010 0.00227 0.00217 2.91348 R4 2.07145 0.00024 -0.00074 0.00070 -0.00004 2.07141 R5 2.90657 -0.00008 0.00013 0.00049 0.00061 2.90718 R6 2.07220 0.00032 -0.00062 0.00102 0.00039 2.07260 R7 2.07293 0.00035 -0.00036 0.00110 0.00073 2.07366 R8 2.90433 -0.00016 0.00021 -0.00015 0.00006 2.90439 R9 2.07674 0.00014 -0.00012 0.00031 0.00019 2.07693 R10 2.07199 0.00042 -0.00044 0.00132 0.00089 2.07288 R11 2.90084 0.00019 0.00019 0.00033 0.00052 2.90137 R12 2.07259 0.00034 -0.00038 0.00105 0.00068 2.07327 R13 2.07168 0.00039 -0.00052 0.00123 0.00071 2.07239 R14 2.89351 -0.00054 0.00001 -0.00312 -0.00311 2.89040 R15 2.07861 0.00044 0.00001 0.00140 0.00141 2.08002 R16 2.06846 0.00026 -0.00053 0.00073 0.00019 2.06865 R17 2.06195 0.00030 -0.00064 0.00086 0.00022 2.06217 R18 3.79722 0.00109 0.00521 0.00802 0.01323 3.81044 R19 2.07015 0.00033 -0.00001 0.00093 0.00093 2.07107 R20 2.07136 0.00030 -0.00044 0.00093 0.00048 2.07185 R21 2.06863 0.00018 -0.00013 0.00043 0.00030 2.06893 A1 1.93725 -0.00011 -0.00015 -0.00155 -0.00170 1.93555 A2 1.96585 0.00022 -0.00070 0.00250 0.00179 1.96764 A3 1.88785 -0.00003 0.00079 -0.00000 0.00078 1.88863 A4 1.92454 -0.00009 -0.00124 0.00027 -0.00097 1.92357 A5 1.87656 0.00003 0.00008 -0.00187 -0.00179 1.87477 A6 1.86789 -0.00002 0.00138 0.00051 0.00189 1.86978 A7 1.97225 0.00002 -0.00032 0.00141 0.00109 1.97334 A8 1.89066 0.00003 -0.00102 -0.00023 -0.00124 1.88942 A9 1.90627 0.00002 -0.00046 0.00038 -0.00007 1.90620 A10 1.90149 -0.00014 0.00118 -0.00174 -0.00056 1.90093 A11 1.92732 0.00002 -0.00062 -0.00051 -0.00113 1.92619 A12 1.86224 0.00005 0.00134 0.00064 0.00198 1.86422 A13 1.94253 -0.00010 0.00031 0.00217 0.00246 1.94499 A14 1.92205 0.00003 -0.00012 -0.00099 -0.00111 1.92094 A15 1.91280 0.00004 -0.00050 0.00013 -0.00037 1.91244 A16 1.91088 0.00002 0.00015 -0.00116 -0.00100 1.90988 A17 1.92078 0.00002 -0.00030 -0.00023 -0.00053 1.92025 A18 1.85272 0.00001 0.00046 -0.00003 0.00042 1.85315 A19 1.94468 0.00005 -0.00004 -0.00037 -0.00043 1.94426 A20 1.91246 -0.00011 0.00063 -0.00063 0.00000 1.91246 A21 1.92976 0.00001 -0.00027 -0.00029 -0.00055 1.92921 A22 1.89866 0.00000 -0.00075 -0.00007 -0.00083 1.89784 A23 1.91204 -0.00002 -0.00036 0.00025 -0.00011 1.91192 A24 1.86425 0.00006 0.00083 0.00118 0.00201 1.86625 A25 1.96790 -0.00008 0.00015 -0.00296 -0.00280 1.96509 A26 1.91076 0.00011 0.00003 0.00162 0.00165 1.91240 A27 1.93714 -0.00004 0.00057 0.00010 0.00065 1.93779 A28 1.86825 -0.00002 -0.00172 0.00126 -0.00046 1.86779 A29 1.91564 0.00002 -0.00016 -0.00088 -0.00105 1.91459 A30 1.85974 0.00002 0.00112 0.00116 0.00227 1.86201 A31 1.98541 0.00030 0.00165 0.00063 0.00224 1.98765 A32 1.93058 0.00000 0.00149 0.00460 0.00601 1.93659 A33 1.90848 -0.00019 -0.00091 -0.00420 -0.00510 1.90338 A34 1.93452 0.00006 0.00121 0.00500 0.00613 1.94066 A35 1.90390 -0.00017 -0.00056 -0.00373 -0.00429 1.89961 A36 1.79061 -0.00006 -0.00341 -0.00297 -0.00635 1.78426 A37 1.91800 0.00008 -0.00023 0.00040 0.00017 1.91817 A38 1.93914 0.00012 -0.00068 0.00122 0.00054 1.93968 A39 1.96992 -0.00027 -0.00116 -0.00187 -0.00303 1.96690 A40 1.87910 -0.00008 0.00078 -0.00032 0.00046 1.87956 A41 1.87547 0.00006 0.00039 0.00000 0.00039 1.87586 A42 1.87877 0.00008 0.00104 0.00059 0.00163 1.88040 D1 -0.90584 0.00012 0.00079 0.00446 0.00525 -0.90059 D2 1.20271 -0.00002 0.00137 0.00301 0.00438 1.20709 D3 -3.05848 0.00007 0.00215 0.00386 0.00601 -3.05247 D4 1.26180 0.00008 -0.00150 0.00550 0.00401 1.26581 D5 -2.91283 -0.00006 -0.00092 0.00406 0.00314 -2.90969 D6 -0.89083 0.00003 -0.00013 0.00490 0.00477 -0.88606 D7 -2.96058 0.00017 0.00030 0.00762 0.00792 -2.95266 D8 -0.85203 0.00003 0.00088 0.00617 0.00705 -0.84498 D9 1.16997 0.00012 0.00166 0.00702 0.00868 1.17865 D10 0.86888 -0.00004 -0.00228 0.00584 0.00355 0.87243 D11 3.05943 0.00028 0.00176 0.01675 0.01852 3.07795 D12 -1.26426 0.00011 -0.00202 0.01334 0.01131 -1.25295 D13 -1.32207 -0.00018 -0.00033 0.00353 0.00318 -1.31889 D14 0.86848 0.00014 0.00370 0.01443 0.01815 0.88663 D15 2.82797 -0.00003 -0.00008 0.01103 0.01094 2.83892 D16 2.93047 -0.00012 -0.00136 0.00384 0.00247 2.93294 D17 -1.16216 0.00020 0.00267 0.01474 0.01743 -1.14473 D18 0.79733 0.00003 -0.00110 0.01134 0.01023 0.80756 D19 1.03624 0.00002 0.00407 -0.00029 0.00378 1.04002 D20 3.11405 0.00005 0.00446 0.00033 0.00479 3.11884 D21 -1.05683 0.00006 0.00450 0.00066 0.00516 -1.05167 D22 -3.07230 -0.00003 0.00239 -0.00027 0.00212 -3.07018 D23 -0.99449 0.00000 0.00279 0.00035 0.00314 -0.99135 D24 1.11781 0.00001 0.00282 0.00068 0.00351 1.12132 D25 -1.03626 -0.00006 0.00262 -0.00207 0.00055 -1.03570 D26 1.04155 -0.00003 0.00302 -0.00144 0.00157 1.04312 D27 -3.12933 -0.00002 0.00305 -0.00111 0.00194 -3.12739 D28 0.96008 -0.00005 0.00141 -0.00813 -0.00672 0.95335 D29 -1.16245 -0.00002 0.00109 -0.00744 -0.00635 -1.16880 D30 3.08880 -0.00007 0.00090 -0.00690 -0.00601 3.08280 D31 -1.14231 -0.00000 0.00208 -0.00755 -0.00547 -1.14778 D32 3.01835 0.00002 0.00176 -0.00686 -0.00509 3.01326 D33 0.98642 -0.00002 0.00157 -0.00632 -0.00475 0.98167 D34 3.10103 0.00001 0.00012 -0.00700 -0.00689 3.09414 D35 0.97850 0.00003 -0.00020 -0.00631 -0.00651 0.97199 D36 -1.05343 -0.00001 -0.00039 -0.00578 -0.00617 -1.05960 D37 -0.95251 0.00001 -0.00091 0.00375 0.00284 -0.94967 D38 1.14959 -0.00002 -0.00147 0.00300 0.00154 1.15113 D39 -3.08330 -0.00000 -0.00023 0.00389 0.00366 -3.07963 D40 1.17650 -0.00001 -0.00075 0.00314 0.00239 1.17889 D41 -3.00458 -0.00004 -0.00131 0.00240 0.00108 -3.00349 D42 -0.95428 -0.00002 -0.00007 0.00328 0.00321 -0.95107 D43 -3.07661 0.00002 -0.00028 0.00230 0.00202 -3.07459 D44 -0.97450 -0.00001 -0.00084 0.00155 0.00071 -0.97379 D45 1.07579 0.00001 0.00040 0.00244 0.00284 1.07863 D46 0.92250 -0.00006 -0.00171 0.00420 0.00249 0.92499 D47 -1.15516 -0.00006 0.00034 0.00340 0.00374 -1.15142 D48 3.07989 -0.00012 -0.00139 0.00093 -0.00046 3.07943 D49 -1.18770 0.00004 -0.00197 0.00526 0.00330 -1.18440 D50 3.01783 0.00004 0.00008 0.00447 0.00455 3.02238 D51 0.96969 -0.00003 -0.00164 0.00199 0.00035 0.97004 D52 3.06349 -0.00003 -0.00233 0.00376 0.00142 3.06491 D53 0.98583 -0.00003 -0.00028 0.00296 0.00268 0.98850 D54 -1.06231 -0.00009 -0.00201 0.00049 -0.00152 -1.06383 D55 -0.89180 0.00001 0.00282 -0.01034 -0.00752 -0.89931 D56 -3.08025 -0.00028 -0.00138 -0.02105 -0.02245 -3.10270 D57 1.24387 -0.00015 0.00237 -0.01809 -0.01572 1.22815 D58 1.21042 0.00008 0.00180 -0.00928 -0.00747 1.20295 D59 -0.97804 -0.00021 -0.00240 -0.01998 -0.02240 -1.00044 D60 -2.93711 -0.00008 0.00135 -0.01702 -0.01567 -2.95278 D61 -3.06104 0.00010 0.00209 -0.00767 -0.00557 -3.06661 D62 1.03369 -0.00019 -0.00210 -0.01838 -0.02050 1.01318 D63 -0.92538 -0.00006 0.00164 -0.01542 -0.01377 -0.93916 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.048077 0.001800 NO RMS Displacement 0.007120 0.001200 NO Predicted change in Energy=-3.052575D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002058 -0.021752 0.002239 2 6 0 0.002155 -0.002710 1.546382 3 6 0 1.417615 0.012666 2.148837 4 6 0 2.252372 1.177042 1.592433 5 6 0 2.286774 1.158328 0.057594 6 6 0 0.888923 1.103389 -0.560845 7 1 0 0.941027 1.051458 -1.649619 8 35 0 -0.025849 2.875155 -0.260998 9 1 0 2.827384 0.264084 -0.288241 10 1 0 2.829584 2.024681 -0.333717 11 1 0 1.820960 2.129844 1.923705 12 1 0 3.276399 1.137261 1.982877 13 1 0 1.928049 -0.937251 1.936563 14 1 0 1.351278 0.086502 3.241257 15 1 0 -0.535564 0.893479 1.878964 16 1 0 -0.561738 -0.867492 1.918300 17 6 0 0.436606 -1.382890 -0.576946 18 1 0 -0.242781 -2.169903 -0.230269 19 1 0 0.405053 -1.374430 -1.672832 20 1 0 1.449916 -1.666508 -0.274585 21 1 0 -1.021760 0.163817 -0.342570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544261 0.000000 3 C 2.571550 1.538413 0.000000 4 C 3.004952 2.541144 1.536937 0.000000 5 C 2.572077 2.963779 2.537967 1.535338 0.000000 6 C 1.539330 2.539729 2.968429 2.549711 1.529534 7 H 2.182218 3.493877 3.966672 3.499470 2.176473 8 Br 2.908976 3.398458 4.010578 3.392504 2.897796 9 H 2.854566 3.379192 2.826661 2.168194 1.100697 10 H 3.506516 3.954673 3.493556 2.182136 1.094684 11 H 3.410249 2.828111 2.166982 1.097128 2.154808 12 H 3.998443 3.494386 2.178838 1.096659 2.164836 13 H 2.879095 2.175930 1.099066 2.166528 2.837368 14 H 3.510463 2.168108 1.096920 2.172526 3.487072 15 H 2.156103 1.096772 2.159530 2.816930 3.369440 16 H 2.168970 1.097335 2.178454 3.493640 3.959822 17 C 1.541747 2.569468 3.215564 3.815293 3.206798 18 H 2.174525 2.813042 3.630519 4.555225 4.190302 19 H 2.190436 3.522398 4.189806 4.537020 3.598627 20 H 2.208653 2.860097 2.948499 3.495063 2.964856 21 H 1.096144 2.155058 3.490058 3.935836 3.477871 6 7 8 9 10 6 C 0.000000 7 H 1.091256 0.000000 8 Br 2.016400 2.487768 0.000000 9 H 2.129878 2.455942 3.867735 0.000000 10 H 2.160215 2.499081 2.980284 1.761185 0.000000 11 H 2.845223 3.834820 2.956201 3.063765 2.474740 12 H 3.488798 4.319300 4.354320 2.474274 2.520668 13 H 3.388368 4.217804 4.814709 2.683609 3.839267 14 H 3.962804 5.002011 4.683893 3.829854 4.326935 15 H 2.833001 3.828338 2.960791 4.049980 4.183275 16 H 3.483525 4.320962 4.363934 4.199457 4.993726 17 C 2.527140 2.707604 4.294722 2.917481 4.170976 18 H 3.479148 3.713909 5.049813 3.918362 5.200447 19 H 2.758665 2.484500 4.498658 3.235662 4.384693 20 H 2.840596 3.088207 4.775434 2.371663 3.941047 21 H 2.140362 2.519686 2.889610 3.850833 4.277352 11 12 13 14 15 11 H 0.000000 12 H 1.762676 0.000000 13 H 3.068990 2.474630 0.000000 14 H 2.476245 2.528578 1.755836 0.000000 15 H 2.661541 3.821163 3.069898 2.463174 0.000000 16 H 3.829007 4.330646 2.490830 2.513951 1.761605 17 C 4.528685 4.579113 2.956471 4.192184 3.486899 18 H 5.233207 5.312248 3.305615 4.436652 3.730804 19 H 5.217261 5.283695 3.941874 5.213246 4.317804 20 H 4.402549 4.036495 2.376889 3.929875 3.890172 21 H 4.133076 4.982918 3.886922 4.298965 2.388306 16 17 18 19 20 16 H 0.000000 17 C 2.736526 0.000000 18 H 2.532658 1.095965 0.000000 19 H 3.753386 1.096373 1.770156 0.000000 20 H 3.081221 1.094833 1.766520 1.769786 0.000000 21 H 2.527202 2.138706 2.462857 2.484271 3.076344 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] Deg. of freedom 57 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 -0.910501 -1.108738 -0.254560 2 6 0 -1.394780 -0.077924 -1.297458 3 6 0 -1.952649 1.206772 -0.661021 4 6 0 -0.936878 1.844465 0.300090 5 6 0 -0.464493 0.841380 1.362134 6 6 0 0.057979 -0.459537 0.750488 7 1 0 0.350628 -1.170084 1.525290 8 35 0 1.811883 -0.087003 -0.171959 9 1 0 -1.307518 0.573541 2.017194 10 1 0 0.304729 1.282247 2.004215 11 1 0 -0.064990 2.195014 -0.266138 12 1 0 -1.371932 2.722491 0.792492 13 1 0 -2.881569 0.985335 -0.116945 14 1 0 -2.222818 1.920069 -1.449342 15 1 0 -0.546452 0.183748 -1.941489 16 1 0 -2.150673 -0.544074 -1.942031 17 6 0 -2.073341 -1.792587 0.491858 18 1 0 -2.719755 -2.314620 -0.222824 19 1 0 -1.701334 -2.534512 1.208232 20 1 0 -2.698262 -1.081696 1.042100 21 1 0 -0.357997 -1.895341 -0.781368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0525397 0.9676768 0.8461090 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 635.3564404786 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 161 RedAO= T EigKep= 7.39D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510044/Gau-17416.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999991 -0.002183 0.001337 0.003359 Ang= -0.48 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) = -2846.30242366 A.U. after 10 cycles NFock= 10 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 0.000501281 0.000443101 -0.000038022 2 6 0.000094196 -0.000085215 -0.000192084 3 6 -0.000049594 0.000092101 -0.000248661 4 6 0.000010385 -0.000174578 -0.000032130 5 6 -0.000524572 0.000077177 -0.000148494 6 6 -0.000029655 -0.000349154 0.000517140 7 1 -0.000036168 -0.000032592 -0.000102384 8 35 -0.000116115 0.000223278 -0.000238188 9 1 0.000163891 0.000088302 0.000085657 10 1 0.000207839 0.000062905 -0.000031439 11 1 0.000085426 -0.000011122 0.000015835 12 1 0.000084275 -0.000011707 0.000116432 13 1 0.000070083 -0.000110212 0.000019965 14 1 -0.000020657 -0.000019135 0.000107377 15 1 -0.000078895 -0.000016469 0.000097058 16 1 -0.000052991 -0.000035738 0.000073554 17 6 -0.000151707 0.000082735 0.000194856 18 1 0.000009043 -0.000010675 -0.000049939 19 1 0.000014385 -0.000046449 -0.000084790 20 1 0.000048682 -0.000071338 -0.000023666 21 1 -0.000229132 -0.000095215 -0.000038079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524572 RMS 0.000167034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229181 RMS 0.000076116 Search for a local minimum. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.99D-05 DEPred=-3.05D-05 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 7.00D-02 DXNew= 8.4853D-01 2.1010D-01 Trust test= 6.52D-01 RLast= 7.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.00416 0.00514 0.00580 0.01777 Eigenvalues --- 0.01926 0.03056 0.03767 0.04028 0.04130 Eigenvalues --- 0.04516 0.04653 0.04782 0.04810 0.05245 Eigenvalues --- 0.05419 0.05480 0.05532 0.06360 0.06637 Eigenvalues --- 0.08099 0.08117 0.08135 0.08371 0.08395 Eigenvalues --- 0.08980 0.10492 0.11412 0.12110 0.13196 Eigenvalues --- 0.14999 0.16003 0.16030 0.16208 0.17179 Eigenvalues --- 0.17775 0.21559 0.27173 0.27423 0.27781 Eigenvalues --- 0.28516 0.28640 0.28764 0.29619 0.31674 Eigenvalues --- 0.31887 0.31902 0.31938 0.31947 0.31984 Eigenvalues --- 0.32024 0.32048 0.32100 0.32135 0.32234 Eigenvalues --- 0.32382 0.32691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.31077161D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64938 0.53452 -0.18390 Iteration 1 RMS(Cart)= 0.00347380 RMS(Int)= 0.00000959 Iteration 2 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91823 -0.00008 -0.00053 0.00035 -0.00018 2.91805 R2 2.90891 -0.00023 0.00146 -0.00202 -0.00056 2.90835 R3 2.91348 0.00000 -0.00085 0.00101 0.00016 2.91364 R4 2.07141 0.00021 -0.00067 0.00123 0.00055 2.07197 R5 2.90718 -0.00001 -0.00010 -0.00018 -0.00028 2.90690 R6 2.07260 0.00006 -0.00072 0.00098 0.00026 2.07286 R7 2.07366 0.00008 -0.00060 0.00089 0.00029 2.07395 R8 2.90439 -0.00002 0.00018 -0.00041 -0.00023 2.90416 R9 2.07693 0.00012 -0.00018 0.00047 0.00029 2.07723 R10 2.07288 0.00011 -0.00072 0.00109 0.00037 2.07324 R11 2.90137 0.00003 -0.00000 0.00017 0.00016 2.90153 R12 2.07327 -0.00004 -0.00059 0.00065 0.00006 2.07333 R13 2.07239 0.00012 -0.00073 0.00113 0.00039 2.07278 R14 2.89040 -0.00001 0.00110 -0.00102 0.00008 2.89048 R15 2.08002 -0.00002 -0.00049 0.00058 0.00009 2.08011 R16 2.06865 0.00016 -0.00057 0.00101 0.00045 2.06910 R17 2.06217 0.00010 -0.00067 0.00103 0.00035 2.06253 R18 3.81044 0.00021 0.00021 0.00064 0.00085 3.81129 R19 2.07107 -0.00001 -0.00033 0.00041 0.00008 2.07115 R20 2.07185 0.00008 -0.00058 0.00087 0.00029 2.07213 R21 2.06893 0.00006 -0.00022 0.00040 0.00018 2.06911 A1 1.93555 0.00012 0.00046 0.00078 0.00124 1.93679 A2 1.96764 -0.00016 -0.00128 0.00079 -0.00050 1.96714 A3 1.88863 0.00003 0.00046 -0.00074 -0.00028 1.88835 A4 1.92357 0.00005 -0.00082 0.00111 0.00029 1.92386 A5 1.87477 -0.00001 0.00070 -0.00046 0.00024 1.87501 A6 1.86978 -0.00003 0.00062 -0.00168 -0.00106 1.86871 A7 1.97334 -0.00008 -0.00068 0.00056 -0.00011 1.97322 A8 1.88942 0.00007 -0.00051 0.00120 0.00069 1.89011 A9 1.90620 0.00004 -0.00040 0.00052 0.00011 1.90632 A10 1.90093 0.00003 0.00129 -0.00131 -0.00001 1.90092 A11 1.92619 -0.00000 -0.00018 0.00000 -0.00018 1.92601 A12 1.86422 -0.00005 0.00055 -0.00106 -0.00050 1.86372 A13 1.94499 0.00005 -0.00058 0.00057 0.00000 1.94499 A14 1.92094 0.00001 0.00028 -0.00002 0.00026 1.92120 A15 1.91244 -0.00004 -0.00033 0.00016 -0.00018 1.91226 A16 1.90988 -0.00002 0.00049 -0.00034 0.00016 1.91003 A17 1.92025 -0.00000 -0.00009 0.00005 -0.00004 1.92021 A18 1.85315 -0.00001 0.00028 -0.00048 -0.00020 1.85294 A19 1.94426 -0.00011 0.00011 0.00005 0.00016 1.94441 A20 1.91246 0.00005 0.00058 -0.00055 0.00004 1.91250 A21 1.92921 -0.00001 -0.00005 -0.00026 -0.00031 1.92889 A22 1.89784 0.00003 -0.00041 0.00060 0.00019 1.89802 A23 1.91192 0.00008 -0.00030 0.00058 0.00028 1.91220 A24 1.86625 -0.00005 0.00007 -0.00043 -0.00036 1.86589 A25 1.96509 0.00009 0.00113 0.00022 0.00135 1.96644 A26 1.91240 -0.00018 -0.00055 -0.00078 -0.00133 1.91107 A27 1.93779 0.00001 0.00030 -0.00038 -0.00008 1.93771 A28 1.86779 0.00008 -0.00144 0.00186 0.00042 1.86820 A29 1.91459 0.00005 0.00021 0.00038 0.00059 1.91518 A30 1.86201 -0.00005 0.00024 -0.00131 -0.00107 1.86094 A31 1.98765 -0.00005 0.00075 0.00056 0.00130 1.98895 A32 1.93659 -0.00004 -0.00072 -0.00042 -0.00118 1.93541 A33 1.90338 0.00009 0.00094 -0.00004 0.00091 1.90428 A34 1.94066 0.00002 -0.00102 0.00032 -0.00074 1.93991 A35 1.89961 0.00011 0.00098 -0.00000 0.00099 1.90060 A36 1.78426 -0.00014 -0.00095 -0.00054 -0.00148 1.78277 A37 1.91817 0.00002 -0.00027 0.00040 0.00012 1.91829 A38 1.93968 0.00004 -0.00082 0.00110 0.00027 1.93996 A39 1.96690 0.00008 -0.00002 0.00037 0.00035 1.96725 A40 1.87956 -0.00005 0.00056 -0.00096 -0.00039 1.87917 A41 1.87586 -0.00004 0.00023 -0.00037 -0.00014 1.87572 A42 1.88040 -0.00006 0.00040 -0.00066 -0.00026 1.88014 D1 -0.90059 -0.00001 -0.00110 0.00252 0.00141 -0.89918 D2 1.20709 0.00002 -0.00026 0.00206 0.00180 1.20889 D3 -3.05247 0.00002 -0.00010 0.00174 0.00164 -3.05083 D4 1.26581 0.00003 -0.00280 0.00517 0.00237 1.26819 D5 -2.90969 0.00006 -0.00195 0.00471 0.00276 -2.90693 D6 -0.88606 0.00006 -0.00180 0.00440 0.00260 -0.88346 D7 -2.95266 -0.00009 -0.00250 0.00308 0.00058 -2.95209 D8 -0.84498 -0.00006 -0.00166 0.00262 0.00097 -0.84402 D9 1.17865 -0.00006 -0.00150 0.00230 0.00081 1.17946 D10 0.87243 -0.00004 -0.00337 -0.00131 -0.00468 0.86775 D11 3.07795 -0.00007 -0.00486 -0.00077 -0.00562 3.07232 D12 -1.25295 -0.00021 -0.00585 -0.00166 -0.00751 -1.26046 D13 -1.31889 0.00005 -0.00143 -0.00371 -0.00515 -1.32404 D14 0.88663 0.00002 -0.00292 -0.00318 -0.00609 0.88054 D15 2.83892 -0.00012 -0.00391 -0.00407 -0.00798 2.83094 D16 2.93294 0.00006 -0.00213 -0.00204 -0.00417 2.92876 D17 -1.14473 0.00003 -0.00362 -0.00150 -0.00512 -1.14984 D18 0.80756 -0.00011 -0.00461 -0.00239 -0.00701 0.80056 D19 1.04002 -0.00003 0.00247 -0.00186 0.00060 1.04062 D20 3.11884 -0.00006 0.00248 -0.00211 0.00036 3.11921 D21 -1.05167 -0.00005 0.00238 -0.00191 0.00047 -1.05121 D22 -3.07018 0.00004 0.00148 0.00059 0.00208 -3.06810 D23 -0.99135 0.00002 0.00149 0.00035 0.00184 -0.98951 D24 1.12132 0.00003 0.00140 0.00054 0.00195 1.12326 D25 -1.03570 0.00005 0.00225 -0.00033 0.00192 -1.03378 D26 1.04312 0.00002 0.00226 -0.00057 0.00168 1.04481 D27 -3.12739 0.00003 0.00216 -0.00037 0.00179 -3.12561 D28 0.95335 0.00002 0.00367 -0.00255 0.00111 0.95447 D29 -1.16880 0.00000 0.00324 -0.00250 0.00074 -1.16806 D30 3.08280 0.00003 0.00294 -0.00200 0.00094 3.08374 D31 -1.14778 -0.00003 0.00385 -0.00353 0.00033 -1.14745 D32 3.01326 -0.00005 0.00343 -0.00348 -0.00005 3.01321 D33 0.98167 -0.00002 0.00313 -0.00298 0.00015 0.98182 D34 3.09414 0.00002 0.00253 -0.00148 0.00105 3.09519 D35 0.97199 -0.00000 0.00210 -0.00143 0.00067 0.97266 D36 -1.05960 0.00003 0.00180 -0.00093 0.00087 -1.05873 D37 -0.94967 -0.00000 -0.00184 0.00135 -0.00049 -0.95016 D38 1.15113 -0.00000 -0.00190 0.00177 -0.00013 1.15100 D39 -3.07963 -0.00003 -0.00150 0.00076 -0.00074 -3.08037 D40 1.17889 0.00003 -0.00154 0.00148 -0.00006 1.17883 D41 -3.00349 0.00003 -0.00160 0.00190 0.00030 -3.00320 D42 -0.95107 -0.00000 -0.00119 0.00089 -0.00031 -0.95138 D43 -3.07459 0.00001 -0.00097 0.00074 -0.00024 -3.07483 D44 -0.97379 0.00001 -0.00103 0.00115 0.00012 -0.97367 D45 1.07863 -0.00002 -0.00063 0.00014 -0.00048 1.07815 D46 0.92499 -0.00004 -0.00247 -0.00033 -0.00279 0.92220 D47 -1.15142 -0.00007 -0.00100 -0.00228 -0.00328 -1.15470 D48 3.07943 0.00009 -0.00113 0.00004 -0.00108 3.07834 D49 -1.18440 -0.00005 -0.00299 -0.00007 -0.00306 -1.18746 D50 3.02238 -0.00008 -0.00152 -0.00203 -0.00354 3.01883 D51 0.97004 0.00008 -0.00165 0.00030 -0.00135 0.96869 D52 3.06491 -0.00006 -0.00267 -0.00022 -0.00289 3.06203 D53 0.98850 -0.00009 -0.00120 -0.00217 -0.00337 0.98513 D54 -1.06383 0.00007 -0.00133 0.00015 -0.00118 -1.06501 D55 -0.89931 0.00006 0.00526 0.00019 0.00546 -0.89386 D56 -3.10270 0.00012 0.00659 0.00005 0.00663 -3.09607 D57 1.22815 0.00022 0.00772 0.00052 0.00824 1.23638 D58 1.20295 -0.00007 0.00429 0.00059 0.00489 1.20784 D59 -1.00044 0.00000 0.00562 0.00045 0.00606 -0.99437 D60 -2.95278 0.00010 0.00675 0.00093 0.00768 -2.94510 D61 -3.06661 -0.00006 0.00390 0.00024 0.00415 -3.06246 D62 1.01318 0.00001 0.00523 0.00010 0.00533 1.01851 D63 -0.93916 0.00011 0.00636 0.00058 0.00694 -0.93222 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.024369 0.001800 NO RMS Displacement 0.003474 0.001200 NO Predicted change in Energy=-6.221169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002399 -0.021115 0.002899 2 6 0 0.003231 -0.003439 1.546961 3 6 0 1.418909 0.011583 2.148534 4 6 0 2.252612 1.177395 1.593895 5 6 0 2.286815 1.161422 0.058934 6 6 0 0.889857 1.102609 -0.561267 7 1 0 0.944379 1.046050 -1.649880 8 35 0 -0.027543 2.875592 -0.273894 9 1 0 2.831196 0.269501 -0.287137 10 1 0 2.828113 2.029662 -0.330945 11 1 0 1.820802 2.129373 1.927121 12 1 0 3.276804 1.137582 1.984488 13 1 0 1.929910 -0.937831 1.934576 14 1 0 1.352985 0.083493 3.241301 15 1 0 -0.534732 0.892099 1.881357 16 1 0 -0.560233 -0.868832 1.918556 17 6 0 0.433740 -1.383061 -0.577004 18 1 0 -0.247623 -2.168715 -0.230996 19 1 0 0.402322 -1.374249 -1.673044 20 1 0 1.446382 -1.669643 -0.274858 21 1 0 -1.021865 0.165292 -0.341066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544164 0.000000 3 C 2.571248 1.538265 0.000000 4 C 3.005188 2.540922 1.536816 0.000000 5 C 2.572954 2.964099 2.538073 1.535425 0.000000 6 C 1.539032 2.540487 2.968713 2.550964 1.529575 7 H 2.181249 3.493849 3.965255 3.500114 2.176118 8 Br 2.910055 3.406652 4.020314 3.401708 2.899208 9 H 2.858439 3.381686 2.827290 2.167328 1.100744 10 H 3.507392 3.954743 3.493753 2.182331 1.094920 11 H 3.410838 2.827892 2.166928 1.097161 2.155045 12 H 3.998876 3.494230 2.178660 1.096867 2.165272 13 H 2.878723 2.176104 1.099221 2.166652 2.837653 14 H 3.510310 2.167990 1.097113 2.172532 3.487324 15 H 2.156635 1.096911 2.159492 2.816615 3.369702 16 H 2.169083 1.097488 2.178307 3.493501 3.960531 17 C 1.541830 2.569032 3.216232 3.817988 3.211338 18 H 2.174719 2.812913 3.632243 4.558273 4.194907 19 H 2.190821 3.522333 4.190279 4.539532 3.602872 20 H 2.209046 2.859711 2.949593 3.499695 2.971980 21 H 1.096437 2.154980 3.489858 3.935813 3.478453 6 7 8 9 10 6 C 0.000000 7 H 1.091444 0.000000 8 Br 2.016848 2.487005 0.000000 9 H 2.130262 2.453605 3.868369 0.000000 10 H 2.160859 2.501106 2.978862 1.760709 0.000000 11 H 2.848329 3.838833 2.969459 3.063161 2.474567 12 H 3.489930 4.319400 4.363448 2.472329 2.521579 13 H 3.387379 4.213713 4.821945 2.684394 3.839969 14 H 3.963914 5.001712 4.696623 3.830089 4.327183 15 H 2.835522 3.831593 2.972641 4.052094 4.182949 16 H 3.484087 4.320227 4.371648 4.202698 4.994237 17 C 2.527221 2.704143 4.294273 2.926222 4.176151 18 H 3.479152 3.710635 5.049288 3.927744 5.205430 19 H 2.758362 2.480364 4.494836 3.243776 4.390022 20 H 2.842029 3.085073 4.778244 2.382884 3.949326 21 H 2.140498 2.520882 2.887718 3.854847 4.277652 11 12 13 14 15 11 H 0.000000 12 H 1.762635 0.000000 13 H 3.069153 2.474662 0.000000 14 H 2.476196 2.528193 1.755983 0.000000 15 H 2.661105 3.820826 3.070169 2.463081 0.000000 16 H 3.828660 4.330462 2.491150 2.513361 1.761509 17 C 4.531200 4.582346 2.957159 4.192284 3.486809 18 H 5.235400 5.316160 3.308538 4.437481 3.730020 19 H 5.220023 5.286727 3.941942 5.213402 4.318353 20 H 4.406974 4.041732 2.377171 3.930087 3.890578 21 H 4.133163 4.983182 3.886953 4.298832 2.388454 16 17 18 19 20 16 H 0.000000 17 C 2.735001 0.000000 18 H 2.531401 1.096006 0.000000 19 H 3.752539 1.096525 1.770059 0.000000 20 H 3.078776 1.094928 1.766536 1.769815 0.000000 21 H 2.527530 2.138188 2.461535 2.484484 3.076299 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] Deg. of freedom 57 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 -0.907586 -1.109214 -0.253035 2 6 0 -1.401285 -0.082577 -1.295493 3 6 0 -1.963495 1.199861 -0.658679 4 6 0 -0.946945 1.845061 0.296385 5 6 0 -0.464046 0.846908 1.358471 6 6 0 0.059666 -0.454724 0.749307 7 1 0 0.353117 -1.162970 1.526174 8 35 0 1.814945 -0.084636 -0.172488 9 1 0 -1.302659 0.579264 2.019328 10 1 0 0.306596 1.293281 1.995426 11 1 0 -0.079710 2.199559 -0.274576 12 1 0 -1.384856 2.721975 0.788701 13 1 0 -2.888869 0.974314 -0.109954 14 1 0 -2.241377 1.910263 -1.447202 15 1 0 -0.557254 0.182882 -1.943843 16 1 0 -2.157408 -0.553575 -1.936522 17 6 0 -2.064563 -1.800222 0.496066 18 1 0 -2.708610 -2.327578 -0.216906 19 1 0 -1.686556 -2.539079 1.212703 20 1 0 -2.693682 -1.093254 1.046768 21 1 0 -0.352288 -1.893377 -0.781152 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0520677 0.9655998 0.8437657 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 634.9625122799 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 161 RedAO= T EigKep= 7.39D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510044/Gau-17416.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001026 -0.000634 -0.001528 Ang= 0.22 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) = -2846.30242981 A.U. after 8 cycles NFock= 8 Conv=0.80D-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 0.000118050 0.000240038 -0.000066529 2 6 0.000027609 -0.000039720 -0.000112960 3 6 -0.000015377 0.000028405 -0.000059851 4 6 -0.000024283 -0.000024107 -0.000022785 5 6 -0.000243420 0.000012968 -0.000092950 6 6 0.000043488 -0.000201647 0.000146140 7 1 -0.000001537 -0.000007988 0.000022273 8 35 0.000001665 0.000033883 0.000045176 9 1 0.000044465 0.000014563 0.000015172 10 1 0.000045500 -0.000026669 0.000004052 11 1 0.000017545 0.000002821 0.000021629 12 1 -0.000021332 0.000015368 0.000006733 13 1 0.000017745 -0.000023870 0.000006107 14 1 0.000004174 -0.000023706 -0.000007146 15 1 -0.000021471 -0.000002684 0.000023537 16 1 -0.000012222 0.000034095 0.000005558 17 6 -0.000025369 0.000020755 0.000094944 18 1 0.000022940 0.000029685 -0.000019731 19 1 0.000010327 -0.000006357 0.000010709 20 1 0.000040350 -0.000018262 -0.000021268 21 1 -0.000028847 -0.000057573 0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243420 RMS 0.000064548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219681 RMS 0.000032747 Search for a local minimum. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.15D-06 DEPred=-6.22D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 8.4853D-01 8.6319D-02 Trust test= 9.89D-01 RLast= 2.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00232 0.00433 0.00514 0.00762 0.01785 Eigenvalues --- 0.01960 0.03297 0.03704 0.04022 0.04138 Eigenvalues --- 0.04400 0.04680 0.04786 0.04831 0.05245 Eigenvalues --- 0.05417 0.05518 0.05578 0.06395 0.06700 Eigenvalues --- 0.08081 0.08105 0.08131 0.08284 0.08381 Eigenvalues --- 0.08851 0.10569 0.11726 0.12113 0.13066 Eigenvalues --- 0.15009 0.15990 0.16038 0.16161 0.17181 Eigenvalues --- 0.17775 0.21291 0.26994 0.27424 0.27803 Eigenvalues --- 0.28515 0.28630 0.28899 0.29098 0.31636 Eigenvalues --- 0.31897 0.31902 0.31927 0.31953 0.31994 Eigenvalues --- 0.32036 0.32065 0.32098 0.32159 0.32277 Eigenvalues --- 0.32461 0.33770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.23929444D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62061 0.26193 0.16933 -0.05187 Iteration 1 RMS(Cart)= 0.00118395 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91805 -0.00011 -0.00012 -0.00027 -0.00039 2.91766 R2 2.90835 -0.00022 0.00066 -0.00142 -0.00076 2.90759 R3 2.91364 -0.00004 -0.00034 0.00028 -0.00006 2.91357 R4 2.07197 0.00002 -0.00040 0.00051 0.00011 2.07208 R5 2.90690 -0.00004 0.00007 -0.00018 -0.00011 2.90679 R6 2.07286 0.00002 -0.00031 0.00039 0.00008 2.07294 R7 2.07395 -0.00002 -0.00029 0.00028 -0.00001 2.07394 R8 2.90416 -0.00004 0.00014 -0.00020 -0.00007 2.90409 R9 2.07723 0.00003 -0.00016 0.00027 0.00011 2.07733 R10 2.07324 -0.00001 -0.00036 0.00039 0.00003 2.07328 R11 2.90153 -0.00003 -0.00007 0.00009 0.00002 2.90155 R12 2.07333 0.00000 -0.00020 0.00022 0.00001 2.07335 R13 2.07278 -0.00002 -0.00037 0.00038 0.00001 2.07279 R14 2.89048 -0.00017 0.00034 -0.00084 -0.00050 2.88998 R15 2.08011 0.00001 -0.00020 0.00024 0.00004 2.08015 R16 2.06910 -0.00000 -0.00033 0.00039 0.00006 2.06916 R17 2.06253 -0.00002 -0.00033 0.00032 -0.00000 2.06252 R18 3.81129 0.00003 -0.00051 0.00097 0.00046 3.81175 R19 2.07115 -0.00004 -0.00014 0.00007 -0.00007 2.07108 R20 2.07213 -0.00001 -0.00028 0.00029 0.00001 2.07214 R21 2.06911 0.00004 -0.00014 0.00025 0.00011 2.06923 A1 1.93679 0.00003 -0.00031 0.00014 -0.00017 1.93662 A2 1.96714 -0.00005 -0.00021 -0.00037 -0.00058 1.96656 A3 1.88835 -0.00001 0.00022 -0.00002 0.00020 1.88855 A4 1.92386 -0.00000 -0.00032 0.00024 -0.00008 1.92377 A5 1.87501 0.00002 0.00014 0.00056 0.00070 1.87571 A6 1.86871 0.00001 0.00054 -0.00053 0.00002 1.86873 A7 1.97322 -0.00003 -0.00017 -0.00029 -0.00046 1.97277 A8 1.89011 0.00002 -0.00038 0.00069 0.00030 1.89041 A9 1.90632 0.00001 -0.00015 0.00029 0.00013 1.90645 A10 1.90092 0.00001 0.00038 -0.00020 0.00018 1.90110 A11 1.92601 0.00001 0.00004 0.00001 0.00005 1.92605 A12 1.86372 -0.00002 0.00031 -0.00050 -0.00019 1.86353 A13 1.94499 -0.00002 -0.00021 0.00017 -0.00004 1.94495 A14 1.92120 0.00002 0.00000 0.00006 0.00006 1.92126 A15 1.91226 -0.00000 -0.00002 0.00004 0.00002 1.91228 A16 1.91003 0.00001 0.00010 -0.00008 0.00002 1.91006 A17 1.92021 0.00001 0.00000 0.00007 0.00007 1.92028 A18 1.85294 -0.00001 0.00015 -0.00028 -0.00013 1.85281 A19 1.94441 -0.00004 -0.00002 0.00000 -0.00002 1.94439 A20 1.91250 0.00001 0.00015 -0.00010 0.00005 1.91254 A21 1.92889 0.00001 0.00011 -0.00015 -0.00004 1.92885 A22 1.89802 0.00003 -0.00017 0.00028 0.00011 1.89814 A23 1.91220 0.00001 -0.00019 0.00028 0.00009 1.91230 A24 1.86589 -0.00002 0.00012 -0.00031 -0.00019 1.86570 A25 1.96644 -0.00000 -0.00014 0.00015 0.00001 1.96645 A26 1.91107 -0.00002 0.00032 -0.00063 -0.00031 1.91076 A27 1.93771 -0.00000 0.00010 -0.00009 0.00001 1.93772 A28 1.86820 0.00002 -0.00056 0.00083 0.00028 1.86848 A29 1.91518 0.00002 -0.00014 0.00055 0.00040 1.91558 A30 1.86094 -0.00002 0.00043 -0.00084 -0.00041 1.86053 A31 1.98895 0.00004 -0.00033 0.00029 -0.00004 1.98892 A32 1.93541 -0.00002 0.00013 -0.00015 -0.00003 1.93539 A33 1.90428 -0.00000 0.00002 0.00007 0.00009 1.90437 A34 1.93991 -0.00002 -0.00012 0.00021 0.00008 1.93999 A35 1.90060 -0.00003 -0.00002 -0.00012 -0.00013 1.90046 A36 1.78277 0.00003 0.00041 -0.00038 0.00004 1.78281 A37 1.91829 -0.00001 -0.00013 0.00012 -0.00001 1.91828 A38 1.93996 0.00001 -0.00035 0.00038 0.00003 1.93999 A39 1.96725 0.00003 -0.00008 0.00027 0.00019 1.96743 A40 1.87917 -0.00000 0.00030 -0.00040 -0.00010 1.87907 A41 1.87572 -0.00000 0.00011 -0.00008 0.00003 1.87575 A42 1.88014 -0.00003 0.00018 -0.00034 -0.00016 1.87998 D1 -0.89918 0.00001 -0.00094 -0.00031 -0.00126 -0.90044 D2 1.20889 0.00002 -0.00084 -0.00028 -0.00111 1.20777 D3 -3.05083 0.00001 -0.00076 -0.00034 -0.00110 -3.05193 D4 1.26819 -0.00001 -0.00176 -0.00016 -0.00193 1.26626 D5 -2.90693 0.00000 -0.00166 -0.00013 -0.00179 -2.90872 D6 -0.88346 -0.00001 -0.00158 -0.00019 -0.00178 -0.88523 D7 -2.95209 -0.00002 -0.00107 -0.00106 -0.00213 -2.95421 D8 -0.84402 -0.00002 -0.00096 -0.00102 -0.00199 -0.84600 D9 1.17946 -0.00002 -0.00089 -0.00108 -0.00197 1.17748 D10 0.86775 0.00000 0.00076 0.00036 0.00112 0.86887 D11 3.07232 -0.00001 0.00042 0.00075 0.00117 3.07349 D12 -1.26046 0.00002 0.00099 0.00026 0.00125 -1.25921 D13 -1.32404 0.00004 0.00149 0.00056 0.00205 -1.32199 D14 0.88054 0.00003 0.00115 0.00095 0.00210 0.88264 D15 2.83094 0.00006 0.00172 0.00046 0.00218 2.83312 D16 2.92876 0.00002 0.00094 0.00075 0.00168 2.93045 D17 -1.14984 0.00001 0.00060 0.00113 0.00173 -1.14811 D18 0.80056 0.00003 0.00117 0.00065 0.00181 0.80237 D19 1.04062 -0.00001 0.00040 -0.00055 -0.00015 1.04047 D20 3.11921 -0.00002 0.00047 -0.00072 -0.00025 3.11895 D21 -1.05121 -0.00002 0.00040 -0.00070 -0.00030 -1.05151 D22 -3.06810 -0.00000 -0.00041 -0.00045 -0.00086 -3.06896 D23 -0.98951 -0.00001 -0.00034 -0.00063 -0.00096 -0.99047 D24 1.12326 -0.00001 -0.00041 -0.00061 -0.00102 1.12225 D25 -1.03378 0.00002 -0.00010 0.00004 -0.00007 -1.03385 D26 1.04481 0.00002 -0.00003 -0.00014 -0.00017 1.04464 D27 -3.12561 0.00001 -0.00010 -0.00012 -0.00022 -3.12583 D28 0.95447 0.00001 0.00074 -0.00012 0.00062 0.95508 D29 -1.16806 0.00000 0.00075 -0.00017 0.00058 -1.16748 D30 3.08374 0.00001 0.00059 0.00011 0.00069 3.08443 D31 -1.14745 -0.00000 0.00107 -0.00066 0.00041 -1.14704 D32 3.01321 -0.00001 0.00108 -0.00071 0.00037 3.01357 D33 0.98182 -0.00000 0.00091 -0.00043 0.00048 0.98230 D34 3.09519 0.00001 0.00044 0.00006 0.00050 3.09569 D35 0.97266 0.00000 0.00046 0.00001 0.00046 0.97313 D36 -1.05873 0.00001 0.00029 0.00029 0.00058 -1.05815 D37 -0.95016 -0.00002 -0.00039 0.00065 0.00027 -0.94990 D38 1.15100 -0.00000 -0.00051 0.00094 0.00043 1.15142 D39 -3.08037 -0.00001 -0.00021 0.00040 0.00019 -3.08018 D40 1.17883 -0.00001 -0.00046 0.00079 0.00033 1.17916 D41 -3.00320 0.00001 -0.00058 0.00107 0.00049 -3.00271 D42 -0.95138 0.00000 -0.00028 0.00054 0.00026 -0.95112 D43 -3.07483 -0.00001 -0.00022 0.00044 0.00022 -3.07460 D44 -0.97367 0.00000 -0.00035 0.00073 0.00038 -0.97329 D45 1.07815 -0.00000 -0.00005 0.00019 0.00015 1.07829 D46 0.92220 0.00000 0.00032 -0.00092 -0.00060 0.92160 D47 -1.15470 -0.00001 0.00089 -0.00163 -0.00074 -1.15544 D48 3.07834 0.00003 0.00010 -0.00016 -0.00006 3.07828 D49 -1.18746 -0.00001 0.00026 -0.00098 -0.00072 -1.18818 D50 3.01883 -0.00002 0.00083 -0.00169 -0.00086 3.01797 D51 0.96869 0.00002 0.00004 -0.00022 -0.00018 0.96851 D52 3.06203 -0.00000 0.00032 -0.00092 -0.00060 3.06143 D53 0.98513 -0.00002 0.00089 -0.00163 -0.00074 0.98439 D54 -1.06501 0.00002 0.00010 -0.00016 -0.00006 -1.06507 D55 -0.89386 0.00000 -0.00045 0.00031 -0.00013 -0.89399 D56 -3.09607 0.00001 -0.00024 0.00011 -0.00013 -3.09620 D57 1.23638 0.00001 -0.00066 0.00052 -0.00014 1.23624 D58 1.20784 -0.00001 -0.00051 0.00017 -0.00033 1.20751 D59 -0.99437 -0.00000 -0.00030 -0.00003 -0.00033 -0.99470 D60 -2.94510 -0.00000 -0.00072 0.00038 -0.00034 -2.94544 D61 -3.06246 -0.00001 -0.00037 -0.00008 -0.00045 -3.06291 D62 1.01851 -0.00000 -0.00016 -0.00029 -0.00045 1.01806 D63 -0.93222 -0.00000 -0.00058 0.00012 -0.00046 -0.93268 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004057 0.001800 NO RMS Displacement 0.001184 0.001200 YES Predicted change in Energy=-6.036795D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002177 -0.020738 0.002701 2 6 0 0.002589 -0.002681 1.546554 3 6 0 1.418329 0.011176 2.147856 4 6 0 2.252666 1.176583 1.593416 5 6 0 2.286220 1.161249 0.058424 6 6 0 0.889238 1.102923 -0.561116 7 1 0 0.943216 1.046944 -1.649784 8 35 0 -0.027761 2.876143 -0.272222 9 1 0 2.830508 0.269352 -0.287928 10 1 0 2.827972 2.029301 -0.331329 11 1 0 1.821837 2.128764 1.927355 12 1 0 3.276961 1.135830 1.983663 13 1 0 1.928704 -0.938564 1.933563 14 1 0 1.352667 0.082707 3.240682 15 1 0 -0.534735 0.893307 1.880904 16 1 0 -0.561617 -0.867503 1.918342 17 6 0 0.435135 -1.382684 -0.575908 18 1 0 -0.245475 -2.168738 -0.229453 19 1 0 0.403954 -1.374897 -1.671966 20 1 0 1.448086 -1.668049 -0.273427 21 1 0 -1.022210 0.164346 -0.341799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543958 0.000000 3 C 2.570641 1.538206 0.000000 4 C 3.004772 2.540809 1.536781 0.000000 5 C 2.572363 2.963821 2.538036 1.535435 0.000000 6 C 1.538630 2.539839 2.968228 2.550759 1.529311 7 H 2.180873 3.493289 3.964923 3.499973 2.175936 8 Br 2.910051 3.405363 4.019452 3.401391 2.899086 9 H 2.857984 3.381783 2.827357 2.167124 1.100768 10 H 3.507044 3.954515 3.493749 2.182373 1.094951 11 H 3.411131 2.828026 2.166937 1.097168 2.155143 12 H 3.998258 3.494107 2.178605 1.096874 2.165354 13 H 2.877871 2.176137 1.099277 2.166679 2.837812 14 H 3.509849 2.167965 1.097131 2.172567 3.487339 15 H 2.156710 1.096951 2.159601 2.816469 3.369126 16 H 2.168999 1.097484 2.178288 3.493430 3.960468 17 C 1.541797 2.568336 3.213783 3.815656 3.209437 18 H 2.174657 2.812035 3.629307 4.555736 4.192990 19 H 2.190818 3.521781 4.188220 4.537676 3.601279 20 H 2.209193 2.859239 2.946743 3.496339 2.969432 21 H 1.096497 2.154991 3.489709 3.936305 3.478463 6 7 8 9 10 6 C 0.000000 7 H 1.091441 0.000000 8 Br 2.017091 2.487256 0.000000 9 H 2.130259 2.453807 3.868502 0.000000 10 H 2.160942 2.501130 2.979237 1.760485 0.000000 11 H 2.848610 3.839040 2.969466 3.063055 2.474643 12 H 3.489728 4.319282 4.363358 2.471888 2.521719 13 H 3.386973 4.213526 4.821331 2.684648 3.840136 14 H 3.963493 5.001405 4.695675 3.830135 4.327241 15 H 2.834625 3.830626 2.970625 4.051915 4.182375 16 H 3.483572 4.319856 4.370179 4.203163 4.994178 17 C 2.526790 2.704523 4.294660 2.924032 4.174581 18 H 3.478698 3.710921 5.049758 3.925478 5.203844 19 H 2.758456 2.481252 4.496333 3.241493 4.388819 20 H 2.841367 3.085521 4.777846 2.380089 3.946877 21 H 2.140715 2.520457 2.889224 3.854525 4.278092 11 12 13 14 15 11 H 0.000000 12 H 1.762519 0.000000 13 H 3.069195 2.474554 0.000000 14 H 2.476145 2.528255 1.755953 0.000000 15 H 2.661192 3.820785 3.070351 2.463403 0.000000 16 H 3.828648 4.330392 2.491381 2.513158 1.761414 17 C 4.529849 4.579333 2.953885 4.189939 3.486647 18 H 5.233939 5.312778 3.304394 4.434512 3.730067 19 H 5.219305 5.284084 3.938919 5.211408 4.318423 20 H 4.404421 4.037447 2.373594 3.927240 3.890150 21 H 4.134803 4.983415 3.886075 4.298939 2.389440 16 17 18 19 20 16 H 0.000000 17 C 2.734997 0.000000 18 H 2.531043 1.095967 0.000000 19 H 3.752344 1.096529 1.769967 0.000000 20 H 3.079551 1.094987 1.766571 1.769762 0.000000 21 H 2.526875 2.138215 2.461548 2.484463 3.076477 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] Deg. of freedom 57 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 -0.907570 -1.109313 -0.252903 2 6 0 -1.399633 -0.082864 -1.296015 3 6 0 -1.962578 1.199329 -0.659501 4 6 0 -0.946879 1.844564 0.296387 5 6 0 -0.464323 0.846215 1.358461 6 6 0 0.059344 -0.455154 0.749362 7 1 0 0.352685 -1.163530 1.526149 8 35 0 1.814951 -0.084731 -0.172208 9 1 0 -1.303315 0.578863 2.018995 10 1 0 0.305827 1.292616 1.996043 11 1 0 -0.079449 2.199703 -0.273893 12 1 0 -1.385417 2.721216 0.788624 13 1 0 -2.888402 0.973582 -0.111505 14 1 0 -2.240085 1.909764 -1.448151 15 1 0 -0.554841 0.182626 -1.943427 16 1 0 -2.154956 -0.553703 -1.938097 17 6 0 -2.066179 -1.797766 0.495960 18 1 0 -2.710772 -2.324347 -0.217030 19 1 0 -1.689938 -2.536974 1.213169 20 1 0 -2.694369 -1.089468 1.046132 21 1 0 -0.353332 -1.894830 -0.780244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0533797 0.9655664 0.8440391 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 635.0207912313 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 161 RedAO= T EigKep= 7.39D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510044/Gau-17416.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000057 0.000156 0.000122 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2846.30243023 A.U. after 7 cycles NFock= 7 Conv=0.34D-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 0.000030390 0.000103073 -0.000001871 2 6 -0.000011699 -0.000044835 -0.000011206 3 6 0.000001086 0.000002232 0.000015970 4 6 -0.000002084 0.000013060 0.000009804 5 6 -0.000055768 0.000005517 -0.000027772 6 6 0.000007350 -0.000056776 0.000001518 7 1 0.000001584 0.000011991 0.000013144 8 35 0.000013085 -0.000005601 0.000013796 9 1 0.000011726 0.000016678 -0.000001527 10 1 -0.000000955 -0.000017389 0.000010902 11 1 0.000002798 -0.000005513 0.000010216 12 1 -0.000017406 0.000009222 -0.000008617 13 1 -0.000007658 0.000012270 0.000013263 14 1 0.000010824 -0.000010803 -0.000015781 15 1 0.000003631 -0.000016720 0.000005207 16 1 -0.000002784 0.000017484 -0.000000073 17 6 0.000001263 -0.000023436 0.000004954 18 1 0.000007976 0.000012603 -0.000008517 19 1 0.000008630 -0.000002363 0.000004500 20 1 -0.000019838 0.000000018 -0.000024494 21 1 0.000017847 -0.000020711 -0.000003416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103073 RMS 0.000021055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050829 RMS 0.000010773 Search for a local minimum. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.17D-07 DEPred=-6.04D-07 R= 6.90D-01 Trust test= 6.90D-01 RLast= 8.18D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00231 0.00494 0.00516 0.00798 0.01782 Eigenvalues --- 0.01990 0.03251 0.03910 0.03964 0.04159 Eigenvalues --- 0.04232 0.04735 0.04772 0.04863 0.05241 Eigenvalues --- 0.05424 0.05483 0.05551 0.06380 0.06704 Eigenvalues --- 0.08079 0.08105 0.08157 0.08188 0.08386 Eigenvalues --- 0.09011 0.10499 0.12011 0.12100 0.12902 Eigenvalues --- 0.15008 0.15926 0.16020 0.16117 0.17289 Eigenvalues --- 0.17768 0.21513 0.25888 0.27417 0.27497 Eigenvalues --- 0.28577 0.28664 0.28785 0.29477 0.31696 Eigenvalues --- 0.31897 0.31904 0.31953 0.31957 0.32034 Eigenvalues --- 0.32046 0.32093 0.32123 0.32172 0.32257 Eigenvalues --- 0.32772 0.33674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.33086544D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92686 0.12602 -0.02210 -0.04648 0.01570 Iteration 1 RMS(Cart)= 0.00032072 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91766 0.00001 0.00007 -0.00007 -0.00000 2.91766 R2 2.90759 -0.00005 -0.00010 -0.00015 -0.00025 2.90734 R3 2.91357 0.00002 0.00009 -0.00004 0.00005 2.91362 R4 2.07208 -0.00002 0.00008 -0.00012 -0.00004 2.07203 R5 2.90679 0.00000 0.00000 0.00002 0.00002 2.90681 R6 2.07294 -0.00001 0.00007 -0.00010 -0.00003 2.07291 R7 2.07394 -0.00001 0.00007 -0.00011 -0.00004 2.07390 R8 2.90409 0.00000 -0.00002 0.00001 -0.00001 2.90408 R9 2.07733 -0.00002 0.00002 -0.00006 -0.00003 2.07730 R10 2.07328 -0.00002 0.00008 -0.00013 -0.00005 2.07323 R11 2.90155 0.00001 0.00001 -0.00000 0.00001 2.90156 R12 2.07335 -0.00000 0.00005 -0.00006 -0.00001 2.07334 R13 2.07279 -0.00002 0.00008 -0.00014 -0.00006 2.07273 R14 2.88998 -0.00005 -0.00006 -0.00021 -0.00026 2.88972 R15 2.08015 -0.00000 0.00004 -0.00005 -0.00000 2.08015 R16 2.06916 -0.00002 0.00007 -0.00012 -0.00005 2.06911 R17 2.06252 -0.00001 0.00008 -0.00012 -0.00004 2.06249 R18 3.81175 -0.00001 0.00000 0.00009 0.00009 3.81184 R19 2.07108 -0.00001 0.00004 -0.00008 -0.00004 2.07103 R20 2.07214 -0.00001 0.00006 -0.00009 -0.00002 2.07212 R21 2.06923 -0.00003 0.00002 -0.00008 -0.00006 2.06917 A1 1.93662 0.00000 0.00004 0.00018 0.00022 1.93684 A2 1.96656 -0.00000 0.00013 -0.00023 -0.00010 1.96646 A3 1.88855 0.00000 -0.00007 0.00006 -0.00001 1.88854 A4 1.92377 0.00001 0.00009 -0.00002 0.00007 1.92385 A5 1.87571 0.00000 -0.00010 0.00021 0.00011 1.87582 A6 1.86873 -0.00001 -0.00011 -0.00019 -0.00030 1.86843 A7 1.97277 0.00000 0.00009 -0.00003 0.00005 1.97282 A8 1.89041 0.00000 0.00006 -0.00008 -0.00002 1.89039 A9 1.90645 0.00000 0.00003 0.00008 0.00011 1.90657 A10 1.90110 -0.00001 -0.00012 0.00003 -0.00010 1.90100 A11 1.92605 0.00001 0.00000 0.00009 0.00009 1.92615 A12 1.86353 -0.00001 -0.00006 -0.00009 -0.00015 1.86338 A13 1.94495 -0.00002 0.00005 -0.00008 -0.00003 1.94492 A14 1.92126 0.00001 -0.00002 0.00006 0.00004 1.92130 A15 1.91228 0.00001 0.00002 0.00005 0.00007 1.91234 A16 1.91006 0.00001 -0.00004 0.00007 0.00004 1.91009 A17 1.92028 0.00000 -0.00000 -0.00001 -0.00001 1.92028 A18 1.85281 -0.00001 -0.00002 -0.00009 -0.00011 1.85270 A19 1.94439 -0.00000 0.00000 -0.00006 -0.00005 1.94434 A20 1.91254 -0.00000 -0.00005 0.00009 0.00004 1.91259 A21 1.92885 0.00000 -0.00001 0.00004 0.00003 1.92888 A22 1.89814 0.00001 0.00004 0.00007 0.00010 1.89824 A23 1.91230 -0.00001 0.00003 -0.00008 -0.00005 1.91225 A24 1.86570 -0.00000 -0.00001 -0.00006 -0.00007 1.86563 A25 1.96645 -0.00000 -0.00003 -0.00002 -0.00005 1.96640 A26 1.91076 0.00000 0.00000 0.00002 0.00002 1.91078 A27 1.93772 -0.00000 -0.00003 -0.00003 -0.00006 1.93766 A28 1.86848 0.00001 0.00012 0.00005 0.00017 1.86865 A29 1.91558 0.00000 -0.00002 0.00010 0.00009 1.91567 A30 1.86053 -0.00001 -0.00005 -0.00012 -0.00017 1.86036 A31 1.98892 0.00002 0.00001 0.00008 0.00009 1.98901 A32 1.93539 -0.00000 0.00001 0.00014 0.00015 1.93553 A33 1.90437 0.00000 -0.00004 0.00001 -0.00004 1.90434 A34 1.93999 -0.00000 0.00005 0.00004 0.00009 1.94008 A35 1.90046 -0.00003 -0.00003 -0.00023 -0.00026 1.90020 A36 1.78281 0.00001 -0.00001 -0.00005 -0.00006 1.78275 A37 1.91828 -0.00001 0.00003 -0.00008 -0.00005 1.91823 A38 1.93999 0.00001 0.00008 -0.00008 0.00000 1.93999 A39 1.96743 0.00002 0.00000 0.00014 0.00015 1.96758 A40 1.87907 -0.00000 -0.00006 0.00003 -0.00003 1.87905 A41 1.87575 -0.00000 -0.00003 0.00006 0.00003 1.87577 A42 1.87998 -0.00002 -0.00003 -0.00007 -0.00011 1.87987 D1 -0.90044 0.00001 0.00027 0.00028 0.00055 -0.89989 D2 1.20777 0.00000 0.00020 0.00023 0.00044 1.20821 D3 -3.05193 -0.00000 0.00018 0.00013 0.00031 -3.05162 D4 1.26626 0.00002 0.00051 0.00022 0.00073 1.26699 D5 -2.90872 0.00001 0.00045 0.00018 0.00062 -2.90810 D6 -0.88523 0.00001 0.00042 0.00007 0.00049 -0.88474 D7 -2.95421 0.00001 0.00041 -0.00011 0.00030 -2.95392 D8 -0.84600 -0.00001 0.00034 -0.00016 0.00019 -0.84581 D9 1.17748 -0.00001 0.00032 -0.00026 0.00006 1.17754 D10 0.86887 -0.00001 -0.00004 -0.00033 -0.00037 0.86850 D11 3.07349 0.00000 0.00005 -0.00010 -0.00005 3.07344 D12 -1.25921 0.00001 0.00002 -0.00008 -0.00006 -1.25928 D13 -1.32199 -0.00001 -0.00030 -0.00015 -0.00044 -1.32243 D14 0.88264 -0.00001 -0.00021 0.00008 -0.00013 0.88251 D15 2.83312 0.00000 -0.00024 0.00010 -0.00014 2.83298 D16 2.93045 -0.00000 -0.00016 -0.00003 -0.00019 2.93026 D17 -1.14811 0.00001 -0.00007 0.00020 0.00013 -1.14799 D18 0.80237 0.00002 -0.00010 0.00021 0.00011 0.80248 D19 1.04047 -0.00000 -0.00016 -0.00013 -0.00029 1.04017 D20 3.11895 -0.00001 -0.00017 -0.00019 -0.00036 3.11860 D21 -1.05151 -0.00001 -0.00015 -0.00024 -0.00039 -1.05190 D22 -3.06896 0.00001 0.00005 -0.00007 -0.00003 -3.06899 D23 -0.99047 0.00000 0.00004 -0.00013 -0.00009 -0.99056 D24 1.12225 0.00000 0.00006 -0.00018 -0.00012 1.12213 D25 -1.03385 0.00000 -0.00009 0.00005 -0.00003 -1.03388 D26 1.04464 0.00000 -0.00009 -0.00000 -0.00009 1.04454 D27 -3.12583 -0.00000 -0.00007 -0.00006 -0.00013 -3.12596 D28 0.95508 -0.00001 -0.00031 -0.00001 -0.00032 0.95477 D29 -1.16748 -0.00001 -0.00029 -0.00009 -0.00037 -1.16785 D30 3.08443 -0.00001 -0.00026 -0.00004 -0.00030 3.08413 D31 -1.14704 -0.00000 -0.00035 0.00010 -0.00025 -1.14729 D32 3.01357 -0.00000 -0.00033 0.00002 -0.00031 3.01327 D33 0.98230 -0.00000 -0.00030 0.00007 -0.00023 0.98207 D34 3.09569 0.00001 -0.00020 0.00014 -0.00006 3.09563 D35 0.97313 0.00001 -0.00018 0.00006 -0.00012 0.97301 D36 -1.05815 0.00001 -0.00016 0.00011 -0.00004 -1.05819 D37 -0.94990 -0.00000 0.00011 -0.00027 -0.00016 -0.95005 D38 1.15142 0.00000 0.00013 -0.00016 -0.00004 1.15139 D39 -3.08018 0.00000 0.00008 -0.00016 -0.00008 -3.08026 D40 1.17916 -0.00000 0.00011 -0.00021 -0.00010 1.17906 D41 -3.00271 0.00000 0.00012 -0.00010 0.00002 -3.00268 D42 -0.95112 0.00000 0.00007 -0.00009 -0.00002 -0.95115 D43 -3.07460 -0.00001 0.00006 -0.00027 -0.00022 -3.07482 D44 -0.97329 -0.00000 0.00007 -0.00016 -0.00010 -0.97339 D45 1.07829 -0.00000 0.00002 -0.00016 -0.00014 1.07815 D46 0.92160 0.00001 0.00011 0.00020 0.00031 0.92191 D47 -1.15544 -0.00000 -0.00003 0.00014 0.00011 -1.15533 D48 3.07828 0.00001 0.00004 0.00030 0.00034 3.07863 D49 -1.18818 0.00000 0.00015 0.00008 0.00022 -1.18795 D50 3.01797 -0.00001 0.00001 0.00002 0.00003 3.01800 D51 0.96851 0.00000 0.00008 0.00018 0.00026 0.96877 D52 3.06143 0.00001 0.00012 0.00016 0.00028 3.06170 D53 0.98439 -0.00000 -0.00002 0.00010 0.00008 0.98447 D54 -1.06507 0.00001 0.00005 0.00026 0.00031 -1.06476 D55 -0.89399 0.00000 -0.00016 0.00015 -0.00001 -0.89400 D56 -3.09620 -0.00001 -0.00022 -0.00014 -0.00036 -3.09656 D57 1.23624 -0.00000 -0.00023 0.00004 -0.00019 1.23605 D58 1.20751 0.00001 -0.00009 0.00019 0.00010 1.20761 D59 -0.99470 -0.00000 -0.00015 -0.00010 -0.00025 -0.99495 D60 -2.94544 0.00000 -0.00016 0.00008 -0.00008 -2.94552 D61 -3.06291 0.00001 -0.00009 0.00012 0.00003 -3.06288 D62 1.01806 -0.00001 -0.00015 -0.00016 -0.00031 1.01774 D63 -0.93268 0.00000 -0.00015 0.00001 -0.00015 -0.93283 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001223 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-6.642931D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.544 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5386 -DE/DX = -0.0001 ! ! R3 R(1,17) 1.5418 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0965 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5382 -DE/DX = 0.0 ! ! R6 R(2,15) 1.097 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5368 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0993 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5354 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0972 -DE/DX = 0.0 ! ! R13 R(4,12) 1.0969 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5293 -DE/DX = -0.0001 ! ! R15 R(5,9) 1.1008 -DE/DX = 0.0 ! ! R16 R(5,10) 1.095 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0914 -DE/DX = 0.0 ! ! R18 R(6,8) 2.0171 -DE/DX = 0.0 ! ! R19 R(17,18) 1.096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0965 -DE/DX = 0.0 ! ! R21 R(17,20) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.9603 -DE/DX = 0.0 ! ! A2 A(2,1,17) 112.6756 -DE/DX = 0.0 ! ! A3 A(2,1,21) 108.2061 -DE/DX = 0.0 ! ! A4 A(6,1,17) 110.2242 -DE/DX = 0.0 ! ! A5 A(6,1,21) 107.4703 -DE/DX = 0.0 ! ! A6 A(17,1,21) 107.0703 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0314 -DE/DX = 0.0 ! ! A8 A(1,2,15) 108.3126 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.2316 -DE/DX = 0.0 ! ! A10 A(3,2,15) 108.9248 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.3548 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.7722 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4375 -DE/DX = 0.0 ! ! A14 A(2,3,13) 110.08 -DE/DX = 0.0 ! ! A15 A(2,3,14) 109.5653 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.4381 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.024 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.1582 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4055 -DE/DX = 0.0 ! ! A20 A(3,4,11) 109.5807 -DE/DX = 0.0 ! ! A21 A(3,4,12) 110.5152 -DE/DX = 0.0 ! ! A22 A(5,4,11) 108.7551 -DE/DX = 0.0 ! ! A23 A(5,4,12) 109.5665 -DE/DX = 0.0 ! ! A24 A(11,4,12) 106.8967 -DE/DX = 0.0 ! ! A25 A(4,5,6) 112.6694 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.4784 -DE/DX = 0.0 ! ! A27 A(4,5,10) 111.0233 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.0562 -DE/DX = 0.0 ! ! A29 A(6,5,10) 109.7548 -DE/DX = 0.0 ! ! A30 A(9,5,10) 106.6007 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.9566 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.8895 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.1125 -DE/DX = 0.0 ! ! A34 A(5,6,7) 111.1531 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.8886 -DE/DX = 0.0 ! ! A36 A(7,6,8) 102.1476 -DE/DX = 0.0 ! ! A37 A(1,17,18) 109.9096 -DE/DX = 0.0 ! ! A38 A(1,17,19) 111.1532 -DE/DX = 0.0 ! ! A39 A(1,17,20) 112.7256 -DE/DX = 0.0 ! ! A40 A(18,17,19) 107.6629 -DE/DX = 0.0 ! ! A41 A(18,17,20) 107.4724 -DE/DX = 0.0 ! ! A42 A(19,17,20) 107.7148 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -51.5913 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 69.2003 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -174.8626 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 72.5511 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -166.6573 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) -50.7202 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -169.2639 -DE/DX = 0.0 ! ! D8 D(21,1,2,15) -48.4723 -DE/DX = 0.0 ! ! D9 D(21,1,2,16) 67.4648 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 49.7823 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.0981 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -72.1475 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -75.7443 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 50.5715 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 162.3259 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 167.9022 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -65.782 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 45.9723 -DE/DX = 0.0 ! ! D19 D(2,1,17,18) 59.6144 -DE/DX = 0.0 ! ! D20 D(2,1,17,19) 178.7029 -DE/DX = 0.0 ! ! D21 D(2,1,17,20) -60.2471 -DE/DX = 0.0 ! ! D22 D(6,1,17,18) -175.8384 -DE/DX = 0.0 ! ! D23 D(6,1,17,19) -56.7499 -DE/DX = 0.0 ! ! D24 D(6,1,17,20) 64.3001 -DE/DX = 0.0 ! ! D25 D(21,1,17,18) -59.2353 -DE/DX = 0.0 ! ! D26 D(21,1,17,19) 59.8533 -DE/DX = 0.0 ! ! D27 D(21,1,17,20) -179.0967 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) 54.7223 -DE/DX = 0.0 ! ! D29 D(1,2,3,13) -66.8918 -DE/DX = 0.0 ! ! D30 D(1,2,3,14) 176.7248 -DE/DX = 0.0 ! ! D31 D(15,2,3,4) -65.7207 -DE/DX = 0.0 ! ! D32 D(15,2,3,13) 172.6651 -DE/DX = 0.0 ! ! D33 D(15,2,3,14) 56.2817 -DE/DX = 0.0 ! ! D34 D(16,2,3,4) 177.3702 -DE/DX = 0.0 ! ! D35 D(16,2,3,13) 55.7561 -DE/DX = 0.0 ! ! D36 D(16,2,3,14) -60.6273 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -54.425 -DE/DX = 0.0 ! ! D38 D(2,3,4,11) 65.9716 -DE/DX = 0.0 ! ! D39 D(2,3,4,12) -176.4814 -DE/DX = 0.0 ! ! D40 D(13,3,4,5) 67.561 -DE/DX = 0.0 ! ! D41 D(13,3,4,11) -172.0424 -DE/DX = 0.0 ! ! D42 D(13,3,4,12) -54.4954 -DE/DX = 0.0 ! ! D43 D(14,3,4,5) -176.1618 -DE/DX = 0.0 ! ! D44 D(14,3,4,11) -55.7653 -DE/DX = 0.0 ! ! D45 D(14,3,4,12) 61.7817 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 52.8036 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -66.202 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) 176.3727 -DE/DX = 0.0 ! ! D49 D(11,4,5,6) -68.0775 -DE/DX = 0.0 ! ! D50 D(11,4,5,9) 172.917 -DE/DX = 0.0 ! ! D51 D(11,4,5,10) 55.4917 -DE/DX = 0.0 ! ! D52 D(12,4,5,6) 175.4068 -DE/DX = 0.0 ! ! D53 D(12,4,5,9) 56.4013 -DE/DX = 0.0 ! ! D54 D(12,4,5,10) -61.024 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -51.2218 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -177.3994 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 70.8315 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 69.1853 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -56.9923 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -168.7614 -DE/DX = 0.0 ! ! D61 D(10,5,6,1) -175.492 -DE/DX = 0.0 ! ! D62 D(10,5,6,7) 58.3303 -DE/DX = 0.0 ! ! D63 D(10,5,6,8) -53.4387 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002177 -0.020738 0.002701 2 6 0 0.002589 -0.002681 1.546554 3 6 0 1.418329 0.011176 2.147856 4 6 0 2.252666 1.176583 1.593416 5 6 0 2.286220 1.161249 0.058424 6 6 0 0.889238 1.102923 -0.561116 7 1 0 0.943216 1.046944 -1.649784 8 35 0 -0.027761 2.876143 -0.272222 9 1 0 2.830508 0.269352 -0.287928 10 1 0 2.827972 2.029301 -0.331329 11 1 0 1.821837 2.128764 1.927355 12 1 0 3.276961 1.135830 1.983663 13 1 0 1.928704 -0.938564 1.933563 14 1 0 1.352667 0.082707 3.240682 15 1 0 -0.534735 0.893307 1.880904 16 1 0 -0.561617 -0.867503 1.918342 17 6 0 0.435135 -1.382684 -0.575908 18 1 0 -0.245475 -2.168738 -0.229453 19 1 0 0.403954 -1.374897 -1.671966 20 1 0 1.448086 -1.668049 -0.273427 21 1 0 -1.022210 0.164346 -0.341799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543958 0.000000 3 C 2.570641 1.538206 0.000000 4 C 3.004772 2.540809 1.536781 0.000000 5 C 2.572363 2.963821 2.538036 1.535435 0.000000 6 C 1.538630 2.539839 2.968228 2.550759 1.529311 7 H 2.180873 3.493289 3.964923 3.499973 2.175936 8 Br 2.910051 3.405363 4.019452 3.401391 2.899086 9 H 2.857984 3.381783 2.827357 2.167124 1.100768 10 H 3.507044 3.954515 3.493749 2.182373 1.094951 11 H 3.411131 2.828026 2.166937 1.097168 2.155143 12 H 3.998258 3.494107 2.178605 1.096874 2.165354 13 H 2.877871 2.176137 1.099277 2.166679 2.837812 14 H 3.509849 2.167965 1.097131 2.172567 3.487339 15 H 2.156710 1.096951 2.159601 2.816469 3.369126 16 H 2.168999 1.097484 2.178288 3.493430 3.960468 17 C 1.541797 2.568336 3.213783 3.815656 3.209437 18 H 2.174657 2.812035 3.629307 4.555736 4.192990 19 H 2.190818 3.521781 4.188220 4.537676 3.601279 20 H 2.209193 2.859239 2.946743 3.496339 2.969432 21 H 1.096497 2.154991 3.489709 3.936305 3.478463 6 7 8 9 10 6 C 0.000000 7 H 1.091441 0.000000 8 Br 2.017091 2.487256 0.000000 9 H 2.130259 2.453807 3.868502 0.000000 10 H 2.160942 2.501130 2.979237 1.760485 0.000000 11 H 2.848610 3.839040 2.969466 3.063055 2.474643 12 H 3.489728 4.319282 4.363358 2.471888 2.521719 13 H 3.386973 4.213526 4.821331 2.684648 3.840136 14 H 3.963493 5.001405 4.695675 3.830135 4.327241 15 H 2.834625 3.830626 2.970625 4.051915 4.182375 16 H 3.483572 4.319856 4.370179 4.203163 4.994178 17 C 2.526790 2.704523 4.294660 2.924032 4.174581 18 H 3.478698 3.710921 5.049758 3.925478 5.203844 19 H 2.758456 2.481252 4.496333 3.241493 4.388819 20 H 2.841367 3.085521 4.777846 2.380089 3.946877 21 H 2.140715 2.520457 2.889224 3.854525 4.278092 11 12 13 14 15 11 H 0.000000 12 H 1.762519 0.000000 13 H 3.069195 2.474554 0.000000 14 H 2.476145 2.528255 1.755953 0.000000 15 H 2.661192 3.820785 3.070351 2.463403 0.000000 16 H 3.828648 4.330392 2.491381 2.513158 1.761414 17 C 4.529849 4.579333 2.953885 4.189939 3.486647 18 H 5.233939 5.312778 3.304394 4.434512 3.730067 19 H 5.219305 5.284084 3.938919 5.211408 4.318423 20 H 4.404421 4.037447 2.373594 3.927240 3.890150 21 H 4.134803 4.983415 3.886075 4.298939 2.389440 16 17 18 19 20 16 H 0.000000 17 C 2.734997 0.000000 18 H 2.531043 1.095967 0.000000 19 H 3.752344 1.096529 1.769967 0.000000 20 H 3.079551 1.094987 1.766571 1.769762 0.000000 21 H 2.526875 2.138215 2.461548 2.484463 3.076477 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] Deg. of freedom 57 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 -0.907570 -1.109313 -0.252903 2 6 0 -1.399633 -0.082864 -1.296015 3 6 0 -1.962578 1.199329 -0.659501 4 6 0 -0.946879 1.844564 0.296387 5 6 0 -0.464323 0.846215 1.358461 6 6 0 0.059344 -0.455154 0.749362 7 1 0 0.352685 -1.163530 1.526149 8 35 0 1.814951 -0.084731 -0.172208 9 1 0 -1.303315 0.578863 2.018995 10 1 0 0.305827 1.292616 1.996043 11 1 0 -0.079449 2.199703 -0.273893 12 1 0 -1.385417 2.721216 0.788624 13 1 0 -2.888402 0.973582 -0.111505 14 1 0 -2.240085 1.909764 -1.448151 15 1 0 -0.554841 0.182626 -1.943427 16 1 0 -2.154956 -0.553703 -1.938097 17 6 0 -2.066179 -1.797766 0.495960 18 1 0 -2.710772 -2.324347 -0.217030 19 1 0 -1.689938 -2.536974 1.213169 20 1 0 -2.694369 -1.089468 1.046132 21 1 0 -0.353332 -1.894830 -0.780244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0533797 0.9655664 0.8440391 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88509 -61.84703 -56.36719 -56.36358 -56.36356 Alpha occ. eigenvalues -- -10.24200 -10.19881 -10.19243 -10.18412 -10.18151 Alpha occ. eigenvalues -- -10.18120 -10.17993 -8.55751 -6.51046 -6.49880 Alpha occ. eigenvalues -- -6.49868 -2.62619 -2.62296 -2.62287 -2.61357 Alpha occ. eigenvalues -- -2.61357 -0.85006 -0.77070 -0.76618 -0.72161 Alpha occ. eigenvalues -- -0.67228 -0.60966 -0.60439 -0.52543 -0.49471 Alpha occ. eigenvalues -- -0.45887 -0.44887 -0.42466 -0.41120 -0.40750 Alpha occ. eigenvalues -- -0.39150 -0.37215 -0.36481 -0.34459 -0.33694 Alpha occ. eigenvalues -- -0.31436 -0.30881 -0.30619 -0.26328 -0.26073 Alpha virt. eigenvalues -- 0.00277 0.07132 0.11035 0.12302 0.13083 Alpha virt. eigenvalues -- 0.13755 0.14244 0.16198 0.16869 0.17279 Alpha virt. eigenvalues -- 0.17994 0.18361 0.19986 0.20372 0.21476 Alpha virt. eigenvalues -- 0.22279 0.23917 0.25367 0.25455 0.27396 Alpha virt. eigenvalues -- 0.29171 0.33080 0.43894 0.44525 0.46638 Alpha virt. eigenvalues -- 0.47408 0.47896 0.50380 0.51602 0.52433 Alpha virt. eigenvalues -- 0.54145 0.54776 0.55341 0.56466 0.60818 Alpha virt. eigenvalues -- 0.63454 0.64721 0.65201 0.68393 0.70790 Alpha virt. eigenvalues -- 0.71487 0.72691 0.75174 0.76439 0.80480 Alpha virt. eigenvalues -- 0.82230 0.83899 0.85435 0.87296 0.88006 Alpha virt. eigenvalues -- 0.89533 0.90055 0.91693 0.92144 0.92774 Alpha virt. eigenvalues -- 0.95864 0.96360 0.97499 0.98205 0.99842 Alpha virt. eigenvalues -- 1.02169 1.04015 1.08513 1.14844 1.21522 Alpha virt. eigenvalues -- 1.27619 1.37572 1.41666 1.43027 1.54670 Alpha virt. eigenvalues -- 1.55912 1.57146 1.61811 1.66264 1.68884 Alpha virt. eigenvalues -- 1.72255 1.73289 1.76212 1.84643 1.88298 Alpha virt. eigenvalues -- 1.90542 1.90939 1.95667 1.96689 1.99819 Alpha virt. eigenvalues -- 2.00993 2.05061 2.10840 2.12288 2.14347 Alpha virt. eigenvalues -- 2.14938 2.23196 2.28079 2.30400 2.31807 Alpha virt. eigenvalues -- 2.35664 2.36512 2.38959 2.40433 2.46336 Alpha virt. eigenvalues -- 2.54311 2.63212 2.66201 2.68626 2.70124 Alpha virt. eigenvalues -- 2.71815 2.78613 4.10094 4.21766 4.26120 Alpha virt. eigenvalues -- 4.36489 4.54912 4.56541 4.62677 8.68006 Alpha virt. eigenvalues -- 73.75063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959815 0.379387 -0.037098 -0.016211 -0.034491 0.354260 2 C 0.379387 5.045022 0.375954 -0.041376 -0.019416 -0.039906 3 C -0.037098 0.375954 4.999976 0.380625 -0.042905 -0.016429 4 C -0.016211 -0.041376 0.380625 5.006404 0.377281 -0.038778 5 C -0.034491 -0.019416 -0.042905 0.377281 5.075247 0.348964 6 C 0.354260 -0.039906 -0.016429 -0.038778 0.348964 5.061724 7 H -0.043255 0.005171 -0.000023 0.004703 -0.042102 0.368096 8 Br -0.049522 -0.009041 -0.000851 -0.010150 -0.053333 0.250881 9 H -0.004466 -0.000156 -0.003865 -0.038673 0.358093 -0.036979 10 H 0.004788 0.000077 0.004515 -0.031412 0.371280 -0.033672 11 H -0.000817 -0.003175 -0.038011 0.376769 -0.040847 -0.006033 12 H 0.000171 0.004628 -0.032822 0.369377 -0.033666 0.004789 13 H -0.004569 -0.041876 0.373917 -0.042020 -0.003477 -0.000733 14 H 0.004478 -0.031829 0.371147 -0.032632 0.004741 0.000190 15 H -0.035486 0.371614 -0.038271 -0.003769 -0.000490 -0.005010 16 H -0.035961 0.367228 -0.033565 0.004742 0.000093 0.005225 17 C 0.351783 -0.050066 -0.004705 -0.000667 -0.003441 -0.047557 18 H -0.027271 -0.003299 -0.000272 0.000028 -0.000029 0.004589 19 H -0.031675 0.004827 -0.000002 0.000034 -0.000339 -0.003493 20 H -0.031839 -0.005586 0.002782 -0.000153 0.002058 -0.005790 21 H 0.378513 -0.039444 0.004893 0.000056 0.005414 -0.044942 7 8 9 10 11 12 1 C -0.043255 -0.049522 -0.004466 0.004788 -0.000817 0.000171 2 C 0.005171 -0.009041 -0.000156 0.000077 -0.003175 0.004628 3 C -0.000023 -0.000851 -0.003865 0.004515 -0.038011 -0.032822 4 C 0.004703 -0.010150 -0.038673 -0.031412 0.376769 0.369377 5 C -0.042102 -0.053333 0.358093 0.371280 -0.040847 -0.033666 6 C 0.368096 0.250881 -0.036979 -0.033672 -0.006033 0.004789 7 H 0.586694 -0.042257 -0.002653 -0.002937 0.000066 -0.000136 8 Br -0.042257 35.064506 0.005274 -0.001595 0.012450 0.000101 9 H -0.002653 0.005274 0.603849 -0.033091 0.005589 -0.004246 10 H -0.002937 -0.001595 -0.033091 0.571055 -0.003938 -0.002149 11 H 0.000066 0.012450 0.005589 -0.003938 0.571386 -0.034430 12 H -0.000136 0.000101 -0.004246 -0.002149 -0.034430 0.601384 13 H -0.000059 0.000025 0.003548 -0.000023 0.005424 -0.004405 14 H 0.000012 -0.000031 -0.000030 -0.000147 -0.004312 -0.002114 15 H 0.000014 0.011283 0.000056 -0.000034 0.003469 -0.000015 16 H -0.000141 0.000021 -0.000023 0.000011 -0.000019 -0.000156 17 C -0.004145 0.005089 0.001851 -0.000040 0.000044 -0.000023 18 H -0.000038 -0.000146 -0.000024 0.000002 0.000002 -0.000001 19 H 0.005277 0.000012 0.000244 -0.000025 0.000001 -0.000001 20 H -0.000330 -0.000037 0.002720 -0.000063 -0.000002 0.000005 21 H -0.002767 -0.001044 -0.000107 -0.000141 -0.000071 0.000010 13 14 15 16 17 18 1 C -0.004569 0.004478 -0.035486 -0.035961 0.351783 -0.027271 2 C -0.041876 -0.031829 0.371614 0.367228 -0.050066 -0.003299 3 C 0.373917 0.371147 -0.038271 -0.033565 -0.004705 -0.000272 4 C -0.042020 -0.032632 -0.003769 0.004742 -0.000667 0.000028 5 C -0.003477 0.004741 -0.000490 0.000093 -0.003441 -0.000029 6 C -0.000733 0.000190 -0.005010 0.005225 -0.047557 0.004589 7 H -0.000059 0.000012 0.000014 -0.000141 -0.004145 -0.000038 8 Br 0.000025 -0.000031 0.011283 0.000021 0.005089 -0.000146 9 H 0.003548 -0.000030 0.000056 -0.000023 0.001851 -0.000024 10 H -0.000023 -0.000147 -0.000034 0.000011 -0.000040 0.000002 11 H 0.005424 -0.004312 0.003469 -0.000019 0.000044 0.000002 12 H -0.004405 -0.002114 -0.000015 -0.000156 -0.000023 -0.000001 13 H 0.615603 -0.037216 0.005427 -0.004088 0.002363 0.000237 14 H -0.037216 0.598258 -0.004359 -0.002344 0.000049 -0.000022 15 H 0.005427 -0.004359 0.574709 -0.033895 0.005521 -0.000009 16 H -0.004088 -0.002344 -0.033895 0.606125 -0.005926 0.004379 17 C 0.002363 0.000049 0.005521 -0.005926 5.140485 0.370493 18 H 0.000237 -0.000022 -0.000009 0.004379 0.370493 0.561332 19 H -0.000104 0.000002 -0.000162 0.000018 0.370349 -0.028699 20 H 0.002658 -0.000103 -0.000030 -0.000160 0.372449 -0.029906 21 H -0.000039 -0.000145 -0.005018 -0.002033 -0.042077 -0.004323 19 20 21 1 C -0.031675 -0.031839 0.378513 2 C 0.004827 -0.005586 -0.039444 3 C -0.000002 0.002782 0.004893 4 C 0.000034 -0.000153 0.000056 5 C -0.000339 0.002058 0.005414 6 C -0.003493 -0.005790 -0.044942 7 H 0.005277 -0.000330 -0.002767 8 Br 0.000012 -0.000037 -0.001044 9 H 0.000244 0.002720 -0.000107 10 H -0.000025 -0.000063 -0.000141 11 H 0.000001 -0.000002 -0.000071 12 H -0.000001 0.000005 0.000010 13 H -0.000104 0.002658 -0.000039 14 H 0.000002 -0.000103 -0.000145 15 H -0.000162 -0.000030 -0.005018 16 H 0.000018 -0.000160 -0.002033 17 C 0.370349 0.372449 -0.042077 18 H -0.028699 -0.029906 -0.004323 19 H 0.572837 -0.031906 -0.003394 20 H -0.031906 0.567380 0.005202 21 H -0.003394 0.005202 0.603672 Mulliken charges: 1 1 C -0.080537 2 C -0.268738 3 C -0.264988 4 C -0.264179 5 C -0.268636 6 C -0.119395 7 H 0.170812 8 Br -0.181635 9 H 0.143090 10 H 0.157538 11 H 0.156452 12 H 0.133697 13 H 0.129406 14 H 0.136405 15 H 0.154454 16 H 0.130471 17 C -0.461827 18 H 0.152977 19 H 0.146199 20 H 0.150649 21 H 0.147784 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067247 2 C 0.016186 3 C 0.000823 4 C 0.025971 5 C 0.031993 6 C 0.051418 8 Br -0.181635 17 C -0.012003 Electronic spatial extent (au): = 1499.8362 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1721 Y= -0.2568 Z= 0.7662 Tot= 2.3175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.6472 YY= -62.2405 ZZ= -62.0067 XY= 0.5854 XZ= -0.0775 YZ= -0.2455 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3491 YY= 1.0576 ZZ= 1.2915 XY= 0.5854 XZ= -0.0775 YZ= -0.2455 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 54.3058 YYY= -3.5872 ZZZ= -3.6358 XYY= 17.3508 XXY= 0.1175 XXZ= -4.0719 XZZ= 18.6417 YZZ= -0.9768 YYZ= -1.2162 XYZ= -1.3647 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -971.9479 YYYY= -544.2320 ZZZZ= -327.0320 XXXY= 0.4030 XXXZ= -17.8048 YYYX= -5.3635 YYYZ= 0.5206 ZZZX= -8.3970 ZZZY= -0.8619 XXYY= -255.5737 XXZZ= -214.3691 YYZZ= -141.4871 XXYZ= 3.2490 YYXZ= -0.3124 ZZXY= -1.8208 N-N= 6.350207912313D+02 E-N=-8.038528285026D+03 KE= 2.827766606055D+03 B after Tr= -0.001867 0.015894 -0.032364 Rot= 0.999978 0.005327 0.003377 0.002210 Ang= 0.77 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 Br,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,2,B14,1,A13,6,D12,0 H,2,B15,1,A14,6,D13,0 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 H,1,B20,2,A19,3,D18,0 Variables: B1=1.54395831 B2=1.53820568 B3=1.53678074 B4=1.53543544 B5=1.53862977 B6=1.09144119 B7=2.01709119 B8=1.10076753 B9=1.09495072 B10=1.09716815 B11=1.09687372 B12=1.09927723 B13=1.09713093 B14=1.09695108 B15=1.09748425 B16=1.54179723 B17=1.0959668 B18=1.09652883 B19=1.0949872 B20=1.09649658 A1=113.03137765 A2=111.43754893 A3=111.405534 A4=110.96034195 A5=110.88946357 A6=109.11252651 A7=107.05615469 A8=109.75479887 A9=109.58069416 A10=110.51515477 A11=110.07995434 A12=109.5652951 A13=108.31255201 A14=109.23163153 A15=112.67556855 A16=109.90957125 A17=111.1532148 A18=112.7255655 A19=108.20610798 D1=54.72233327 D2=-54.42498172 D3=-51.59133289 D4=176.09811201 D5=-72.1475449 D6=69.18534144 D7=-175.49204375 D8=65.9715644 D9=-176.48143877 D10=-66.89183999 D11=176.72476095 D12=69.20026257 D13=-174.86264107 D14=72.55109859 D15=59.6143529 D16=178.70288447 D17=-60.24712832 D18=-169.26393389 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\C7H13Br1\BESSELMAN\26-Jul-2 020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H13Br S,S-1-bro mo-2-methylcyclohexane axial-axial\\0,1\C,0.002176858,-0.0207377903,0. 0027014174\C,0.0025885921,-0.0026811832,1.5465540841\C,1.4183290095,0. 0111758267,2.1478557998\C,2.2526664824,1.176582545,1.5934162624\C,2.28 62198992,1.1612490905,0.0584240699\C,0.8892377356,1.1029233327,-0.5611 161633\H,0.9432158251,1.0469442697,-1.6497835103\Br,-0.0277614637,2.87 61433496,-0.2722215287\H,2.8305077548,0.2693522884,-0.2879283167\H,2.8 279722458,2.0293008139,-0.3313292987\H,1.8218369918,2.1287635353,1.927 3552612\H,3.2769608272,1.1358303652,1.983662738\H,1.9287041953,-0.9385 642295,1.9335629454\H,1.3526673538,0.0827067779,3.2406815646\H,-0.5347 347597,0.8933072666,1.8809041734\H,-0.56161697,-0.8675033384,1.9183421 854\C,0.4351354766,-1.3826837227,-0.5759079658\H,-0.2454754767,-2.1687 377707,-0.2294530634\H,0.4039542824,-1.3748972059,-1.6719657103\H,1.44 80860057,-1.6680494089,-0.2734271844\H,-1.0222099754,0.1643459726,-0.3 417987444\\Version=ES64L-G16RevC.01\State=1-A\HF=-2846.3024302\RMSD=3. 382e-09\RMSF=2.106e-05\Dipole=0.3871839,-0.8254067,0.0110768\Quadrupol e=0.4118844,-0.9509597,0.5390753,0.7115003,-0.4830214,1.0485428\PG=C01 [X(C7H13Br1)]\\@ The archive entry for this job was punched. DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 22 minutes 13.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 12:02:58 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-13362/510044/Gau-17416.chk" --------------------------------------------------- C7H13Br S,S-1-bromo-2-methylcyclohexane axial-axial --------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.002176858,-0.0207377903,0.0027014174 C,0,0.0025885921,-0.0026811832,1.5465540841 C,0,1.4183290095,0.0111758267,2.1478557998 C,0,2.2526664824,1.176582545,1.5934162624 C,0,2.2862198992,1.1612490905,0.0584240699 C,0,0.8892377356,1.1029233327,-0.5611161633 H,0,0.9432158251,1.0469442697,-1.6497835103 Br,0,-0.0277614637,2.8761433496,-0.2722215287 H,0,2.8305077548,0.2693522884,-0.2879283167 H,0,2.8279722458,2.0293008139,-0.3313292987 H,0,1.8218369918,2.1287635353,1.9273552612 H,0,3.2769608272,1.1358303652,1.983662738 H,0,1.9287041953,-0.9385642295,1.9335629454 H,0,1.3526673538,0.0827067779,3.2406815646 H,0,-0.5347347597,0.8933072666,1.8809041734 H,0,-0.56161697,-0.8675033384,1.9183421854 C,0,0.4351354766,-1.3826837227,-0.5759079658 H,0,-0.2454754767,-2.1687377707,-0.2294530634 H,0,0.4039542824,-1.3748972059,-1.6719657103 H,0,1.4480860057,-1.6680494089,-0.2734271844 H,0,-1.0222099754,0.1643459726,-0.3417987444 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.544 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5386 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.5418 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0965 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5382 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.097 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0975 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5368 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0993 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0971 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5354 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.0972 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.0969 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5293 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.095 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0914 calculate D2E/DX2 analytically ! ! R18 R(6,8) 2.0171 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.096 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0965 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.095 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.9603 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 112.6756 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 108.2061 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 110.2242 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 107.4703 calculate D2E/DX2 analytically ! ! A6 A(17,1,21) 107.0703 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.0314 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 108.3126 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 109.2316 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 108.9248 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 110.3548 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 106.7722 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.4375 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 110.08 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 109.5653 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 109.4381 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 110.024 calculate D2E/DX2 analytically ! ! A18 A(13,3,14) 106.1582 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.4055 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 109.5807 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 110.5152 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 108.7551 calculate D2E/DX2 analytically ! ! A23 A(5,4,12) 109.5665 calculate D2E/DX2 analytically ! ! A24 A(11,4,12) 106.8967 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 112.6694 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 109.4784 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 111.0233 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 107.0562 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 109.7548 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 106.6007 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 113.9566 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.8895 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.1125 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 111.1531 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 108.8886 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 102.1476 calculate D2E/DX2 analytically ! ! A37 A(1,17,18) 109.9096 calculate D2E/DX2 analytically ! ! A38 A(1,17,19) 111.1532 calculate D2E/DX2 analytically ! ! A39 A(1,17,20) 112.7256 calculate D2E/DX2 analytically ! ! A40 A(18,17,19) 107.6629 calculate D2E/DX2 analytically ! ! A41 A(18,17,20) 107.4724 calculate D2E/DX2 analytically ! ! A42 A(19,17,20) 107.7148 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -51.5913 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 69.2003 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -174.8626 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 72.5511 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,15) -166.6573 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,16) -50.7202 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -169.2639 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,15) -48.4723 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,16) 67.4648 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 49.7823 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 176.0981 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -72.1475 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,5) -75.7443 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,7) 50.5715 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,8) 162.3259 calculate D2E/DX2 analytically ! ! D16 D(21,1,6,5) 167.9022 calculate D2E/DX2 analytically ! ! D17 D(21,1,6,7) -65.782 calculate D2E/DX2 analytically ! ! D18 D(21,1,6,8) 45.9723 calculate D2E/DX2 analytically ! ! D19 D(2,1,17,18) 59.6144 calculate D2E/DX2 analytically ! ! D20 D(2,1,17,19) 178.7029 calculate D2E/DX2 analytically ! ! D21 D(2,1,17,20) -60.2471 calculate D2E/DX2 analytically ! ! D22 D(6,1,17,18) -175.8384 calculate D2E/DX2 analytically ! ! D23 D(6,1,17,19) -56.7499 calculate D2E/DX2 analytically ! ! D24 D(6,1,17,20) 64.3001 calculate D2E/DX2 analytically ! ! D25 D(21,1,17,18) -59.2353 calculate D2E/DX2 analytically ! ! D26 D(21,1,17,19) 59.8533 calculate D2E/DX2 analytically ! ! D27 D(21,1,17,20) -179.0967 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,4) 54.7223 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,13) -66.8918 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,14) 176.7248 calculate D2E/DX2 analytically ! ! D31 D(15,2,3,4) -65.7207 calculate D2E/DX2 analytically ! ! D32 D(15,2,3,13) 172.6651 calculate D2E/DX2 analytically ! ! D33 D(15,2,3,14) 56.2817 calculate D2E/DX2 analytically ! ! D34 D(16,2,3,4) 177.3702 calculate D2E/DX2 analytically ! ! D35 D(16,2,3,13) 55.7561 calculate D2E/DX2 analytically ! ! D36 D(16,2,3,14) -60.6273 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -54.425 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,11) 65.9716 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,12) -176.4814 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,5) 67.561 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,11) -172.0424 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,12) -54.4954 calculate D2E/DX2 analytically ! ! D43 D(14,3,4,5) -176.1618 calculate D2E/DX2 analytically ! ! D44 D(14,3,4,11) -55.7653 calculate D2E/DX2 analytically ! ! D45 D(14,3,4,12) 61.7817 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 52.8036 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,9) -66.202 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,10) 176.3727 calculate D2E/DX2 analytically ! ! D49 D(11,4,5,6) -68.0775 calculate D2E/DX2 analytically ! ! D50 D(11,4,5,9) 172.917 calculate D2E/DX2 analytically ! ! D51 D(11,4,5,10) 55.4917 calculate D2E/DX2 analytically ! ! D52 D(12,4,5,6) 175.4068 calculate D2E/DX2 analytically ! ! D53 D(12,4,5,9) 56.4013 calculate D2E/DX2 analytically ! ! D54 D(12,4,5,10) -61.024 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) -51.2218 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) -177.3994 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,8) 70.8315 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,1) 69.1853 calculate D2E/DX2 analytically ! ! D59 D(9,5,6,7) -56.9923 calculate D2E/DX2 analytically ! ! D60 D(9,5,6,8) -168.7614 calculate D2E/DX2 analytically ! ! D61 D(10,5,6,1) -175.492 calculate D2E/DX2 analytically ! ! D62 D(10,5,6,7) 58.3303 calculate D2E/DX2 analytically ! ! D63 D(10,5,6,8) -53.4387 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 0.002177 -0.020738 0.002701 2 6 0 0.002589 -0.002681 1.546554 3 6 0 1.418329 0.011176 2.147856 4 6 0 2.252666 1.176583 1.593416 5 6 0 2.286220 1.161249 0.058424 6 6 0 0.889238 1.102923 -0.561116 7 1 0 0.943216 1.046944 -1.649784 8 35 0 -0.027761 2.876143 -0.272222 9 1 0 2.830508 0.269352 -0.287928 10 1 0 2.827972 2.029301 -0.331329 11 1 0 1.821837 2.128764 1.927355 12 1 0 3.276961 1.135830 1.983663 13 1 0 1.928704 -0.938564 1.933563 14 1 0 1.352667 0.082707 3.240682 15 1 0 -0.534735 0.893307 1.880904 16 1 0 -0.561617 -0.867503 1.918342 17 6 0 0.435135 -1.382684 -0.575908 18 1 0 -0.245475 -2.168738 -0.229453 19 1 0 0.403954 -1.374897 -1.671966 20 1 0 1.448086 -1.668049 -0.273427 21 1 0 -1.022210 0.164346 -0.341799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543958 0.000000 3 C 2.570641 1.538206 0.000000 4 C 3.004772 2.540809 1.536781 0.000000 5 C 2.572363 2.963821 2.538036 1.535435 0.000000 6 C 1.538630 2.539839 2.968228 2.550759 1.529311 7 H 2.180873 3.493289 3.964923 3.499973 2.175936 8 Br 2.910051 3.405363 4.019452 3.401391 2.899086 9 H 2.857984 3.381783 2.827357 2.167124 1.100768 10 H 3.507044 3.954515 3.493749 2.182373 1.094951 11 H 3.411131 2.828026 2.166937 1.097168 2.155143 12 H 3.998258 3.494107 2.178605 1.096874 2.165354 13 H 2.877871 2.176137 1.099277 2.166679 2.837812 14 H 3.509849 2.167965 1.097131 2.172567 3.487339 15 H 2.156710 1.096951 2.159601 2.816469 3.369126 16 H 2.168999 1.097484 2.178288 3.493430 3.960468 17 C 1.541797 2.568336 3.213783 3.815656 3.209437 18 H 2.174657 2.812035 3.629307 4.555736 4.192990 19 H 2.190818 3.521781 4.188220 4.537676 3.601279 20 H 2.209193 2.859239 2.946743 3.496339 2.969432 21 H 1.096497 2.154991 3.489709 3.936305 3.478463 6 7 8 9 10 6 C 0.000000 7 H 1.091441 0.000000 8 Br 2.017091 2.487256 0.000000 9 H 2.130259 2.453807 3.868502 0.000000 10 H 2.160942 2.501130 2.979237 1.760485 0.000000 11 H 2.848610 3.839040 2.969466 3.063055 2.474643 12 H 3.489728 4.319282 4.363358 2.471888 2.521719 13 H 3.386973 4.213526 4.821331 2.684648 3.840136 14 H 3.963493 5.001405 4.695675 3.830135 4.327241 15 H 2.834625 3.830626 2.970625 4.051915 4.182375 16 H 3.483572 4.319856 4.370179 4.203163 4.994178 17 C 2.526790 2.704523 4.294660 2.924032 4.174581 18 H 3.478698 3.710921 5.049758 3.925478 5.203844 19 H 2.758456 2.481252 4.496333 3.241493 4.388819 20 H 2.841367 3.085521 4.777846 2.380089 3.946877 21 H 2.140715 2.520457 2.889224 3.854525 4.278092 11 12 13 14 15 11 H 0.000000 12 H 1.762519 0.000000 13 H 3.069195 2.474554 0.000000 14 H 2.476145 2.528255 1.755953 0.000000 15 H 2.661192 3.820785 3.070351 2.463403 0.000000 16 H 3.828648 4.330392 2.491381 2.513158 1.761414 17 C 4.529849 4.579333 2.953885 4.189939 3.486647 18 H 5.233939 5.312778 3.304394 4.434512 3.730067 19 H 5.219305 5.284084 3.938919 5.211408 4.318423 20 H 4.404421 4.037447 2.373594 3.927240 3.890150 21 H 4.134803 4.983415 3.886075 4.298939 2.389440 16 17 18 19 20 16 H 0.000000 17 C 2.734997 0.000000 18 H 2.531043 1.095967 0.000000 19 H 3.752344 1.096529 1.769967 0.000000 20 H 3.079551 1.094987 1.766571 1.769762 0.000000 21 H 2.526875 2.138215 2.461548 2.484463 3.076477 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] Deg. of freedom 57 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 -0.907570 -1.109313 -0.252903 2 6 0 -1.399633 -0.082864 -1.296015 3 6 0 -1.962578 1.199329 -0.659501 4 6 0 -0.946879 1.844564 0.296387 5 6 0 -0.464323 0.846215 1.358461 6 6 0 0.059344 -0.455154 0.749362 7 1 0 0.352685 -1.163530 1.526149 8 35 0 1.814951 -0.084731 -0.172208 9 1 0 -1.303315 0.578863 2.018995 10 1 0 0.305827 1.292616 1.996043 11 1 0 -0.079449 2.199703 -0.273893 12 1 0 -1.385417 2.721216 0.788624 13 1 0 -2.888402 0.973582 -0.111505 14 1 0 -2.240085 1.909764 -1.448151 15 1 0 -0.554841 0.182626 -1.943427 16 1 0 -2.154956 -0.553703 -1.938097 17 6 0 -2.066179 -1.797766 0.495960 18 1 0 -2.710772 -2.324347 -0.217030 19 1 0 -1.689938 -2.536974 1.213169 20 1 0 -2.694369 -1.089468 1.046132 21 1 0 -0.353332 -1.894830 -0.780244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0533797 0.9655664 0.8440391 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 635.0207912313 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 161 RedAO= T EigKep= 7.39D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510044/Gau-17416.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) = -2846.30243023 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 161 NBasis= 161 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 161 NOA= 45 NOB= 45 NVA= 116 NVB= 116 **** Warning!!: The largest alpha MO coefficient is 0.19757135D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 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=96892841. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.91D-15 1.52D-09 XBig12= 7.54D+01 3.77D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.91D-15 1.52D-09 XBig12= 5.54D+00 5.08D-01. 63 vectors produced by pass 2 Test12= 7.91D-15 1.52D-09 XBig12= 1.40D-01 4.34D-02. 63 vectors produced by pass 3 Test12= 7.91D-15 1.52D-09 XBig12= 4.27D-04 2.24D-03. 63 vectors produced by pass 4 Test12= 7.91D-15 1.52D-09 XBig12= 3.84D-07 7.24D-05. 26 vectors produced by pass 5 Test12= 7.91D-15 1.52D-09 XBig12= 2.13D-10 1.57D-06. 3 vectors produced by pass 6 Test12= 7.91D-15 1.52D-09 XBig12= 1.36D-13 5.09D-08. 1 vectors produced by pass 7 Test12= 7.91D-15 1.52D-09 XBig12= 9.51D-17 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 345 with 66 vectors. Isotropic polarizability for W= 0.000000 87.11 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88509 -61.84703 -56.36719 -56.36358 -56.36356 Alpha occ. eigenvalues -- -10.24200 -10.19881 -10.19243 -10.18412 -10.18151 Alpha occ. eigenvalues -- -10.18120 -10.17993 -8.55751 -6.51046 -6.49880 Alpha occ. eigenvalues -- -6.49868 -2.62619 -2.62296 -2.62287 -2.61357 Alpha occ. eigenvalues -- -2.61357 -0.85006 -0.77070 -0.76618 -0.72161 Alpha occ. eigenvalues -- -0.67228 -0.60966 -0.60439 -0.52543 -0.49471 Alpha occ. eigenvalues -- -0.45887 -0.44887 -0.42466 -0.41120 -0.40750 Alpha occ. eigenvalues -- -0.39150 -0.37215 -0.36481 -0.34459 -0.33694 Alpha occ. eigenvalues -- -0.31436 -0.30881 -0.30619 -0.26328 -0.26073 Alpha virt. eigenvalues -- 0.00277 0.07132 0.11035 0.12302 0.13083 Alpha virt. eigenvalues -- 0.13755 0.14244 0.16198 0.16869 0.17279 Alpha virt. eigenvalues -- 0.17994 0.18361 0.19986 0.20372 0.21476 Alpha virt. eigenvalues -- 0.22279 0.23917 0.25367 0.25455 0.27396 Alpha virt. eigenvalues -- 0.29171 0.33080 0.43894 0.44525 0.46638 Alpha virt. eigenvalues -- 0.47408 0.47896 0.50380 0.51602 0.52433 Alpha virt. eigenvalues -- 0.54145 0.54776 0.55341 0.56466 0.60818 Alpha virt. eigenvalues -- 0.63454 0.64721 0.65201 0.68393 0.70790 Alpha virt. eigenvalues -- 0.71487 0.72691 0.75174 0.76439 0.80480 Alpha virt. eigenvalues -- 0.82230 0.83899 0.85435 0.87296 0.88006 Alpha virt. eigenvalues -- 0.89533 0.90055 0.91693 0.92144 0.92774 Alpha virt. eigenvalues -- 0.95864 0.96360 0.97499 0.98205 0.99842 Alpha virt. eigenvalues -- 1.02169 1.04015 1.08513 1.14844 1.21522 Alpha virt. eigenvalues -- 1.27619 1.37572 1.41666 1.43027 1.54670 Alpha virt. eigenvalues -- 1.55912 1.57146 1.61811 1.66264 1.68884 Alpha virt. eigenvalues -- 1.72255 1.73289 1.76212 1.84643 1.88298 Alpha virt. eigenvalues -- 1.90542 1.90939 1.95667 1.96689 1.99819 Alpha virt. eigenvalues -- 2.00993 2.05061 2.10840 2.12288 2.14347 Alpha virt. eigenvalues -- 2.14938 2.23196 2.28079 2.30400 2.31807 Alpha virt. eigenvalues -- 2.35664 2.36512 2.38959 2.40433 2.46336 Alpha virt. eigenvalues -- 2.54311 2.63212 2.66201 2.68626 2.70124 Alpha virt. eigenvalues -- 2.71815 2.78613 4.10094 4.21766 4.26120 Alpha virt. eigenvalues -- 4.36489 4.54912 4.56541 4.62677 8.68006 Alpha virt. eigenvalues -- 73.75063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959815 0.379387 -0.037098 -0.016211 -0.034491 0.354260 2 C 0.379387 5.045022 0.375954 -0.041376 -0.019416 -0.039906 3 C -0.037098 0.375954 4.999976 0.380625 -0.042905 -0.016429 4 C -0.016211 -0.041376 0.380625 5.006404 0.377281 -0.038778 5 C -0.034491 -0.019416 -0.042905 0.377281 5.075247 0.348964 6 C 0.354260 -0.039906 -0.016429 -0.038778 0.348964 5.061724 7 H -0.043255 0.005171 -0.000023 0.004703 -0.042102 0.368096 8 Br -0.049522 -0.009041 -0.000851 -0.010150 -0.053333 0.250881 9 H -0.004466 -0.000156 -0.003865 -0.038673 0.358093 -0.036979 10 H 0.004788 0.000077 0.004515 -0.031412 0.371280 -0.033672 11 H -0.000817 -0.003175 -0.038011 0.376769 -0.040847 -0.006033 12 H 0.000171 0.004628 -0.032822 0.369377 -0.033666 0.004789 13 H -0.004569 -0.041876 0.373917 -0.042020 -0.003477 -0.000733 14 H 0.004478 -0.031829 0.371147 -0.032632 0.004741 0.000190 15 H -0.035486 0.371614 -0.038271 -0.003769 -0.000490 -0.005010 16 H -0.035961 0.367228 -0.033565 0.004742 0.000093 0.005225 17 C 0.351783 -0.050066 -0.004705 -0.000667 -0.003441 -0.047557 18 H -0.027271 -0.003299 -0.000272 0.000028 -0.000029 0.004589 19 H -0.031675 0.004827 -0.000002 0.000034 -0.000339 -0.003493 20 H -0.031839 -0.005586 0.002782 -0.000153 0.002058 -0.005790 21 H 0.378513 -0.039444 0.004893 0.000056 0.005414 -0.044942 7 8 9 10 11 12 1 C -0.043255 -0.049522 -0.004466 0.004788 -0.000817 0.000171 2 C 0.005171 -0.009041 -0.000156 0.000077 -0.003175 0.004628 3 C -0.000023 -0.000851 -0.003865 0.004515 -0.038011 -0.032822 4 C 0.004703 -0.010150 -0.038673 -0.031412 0.376769 0.369377 5 C -0.042102 -0.053333 0.358093 0.371280 -0.040847 -0.033666 6 C 0.368096 0.250881 -0.036979 -0.033672 -0.006033 0.004789 7 H 0.586694 -0.042257 -0.002653 -0.002937 0.000066 -0.000136 8 Br -0.042257 35.064506 0.005274 -0.001595 0.012450 0.000101 9 H -0.002653 0.005274 0.603849 -0.033091 0.005589 -0.004246 10 H -0.002937 -0.001595 -0.033091 0.571055 -0.003938 -0.002149 11 H 0.000066 0.012450 0.005589 -0.003938 0.571386 -0.034430 12 H -0.000136 0.000101 -0.004246 -0.002149 -0.034430 0.601384 13 H -0.000059 0.000025 0.003548 -0.000023 0.005424 -0.004405 14 H 0.000012 -0.000031 -0.000030 -0.000147 -0.004312 -0.002114 15 H 0.000014 0.011283 0.000056 -0.000034 0.003469 -0.000015 16 H -0.000141 0.000021 -0.000023 0.000011 -0.000019 -0.000156 17 C -0.004145 0.005089 0.001851 -0.000040 0.000044 -0.000023 18 H -0.000038 -0.000146 -0.000024 0.000002 0.000002 -0.000001 19 H 0.005277 0.000012 0.000244 -0.000025 0.000001 -0.000001 20 H -0.000330 -0.000037 0.002720 -0.000063 -0.000002 0.000005 21 H -0.002767 -0.001044 -0.000107 -0.000141 -0.000071 0.000010 13 14 15 16 17 18 1 C -0.004569 0.004478 -0.035486 -0.035961 0.351783 -0.027271 2 C -0.041876 -0.031829 0.371614 0.367228 -0.050066 -0.003299 3 C 0.373917 0.371147 -0.038271 -0.033565 -0.004705 -0.000272 4 C -0.042020 -0.032632 -0.003769 0.004742 -0.000667 0.000028 5 C -0.003477 0.004741 -0.000490 0.000093 -0.003441 -0.000029 6 C -0.000733 0.000190 -0.005010 0.005225 -0.047557 0.004589 7 H -0.000059 0.000012 0.000014 -0.000141 -0.004145 -0.000038 8 Br 0.000025 -0.000031 0.011283 0.000021 0.005089 -0.000146 9 H 0.003548 -0.000030 0.000056 -0.000023 0.001851 -0.000024 10 H -0.000023 -0.000147 -0.000034 0.000011 -0.000040 0.000002 11 H 0.005424 -0.004312 0.003469 -0.000019 0.000044 0.000002 12 H -0.004405 -0.002114 -0.000015 -0.000156 -0.000023 -0.000001 13 H 0.615603 -0.037216 0.005427 -0.004088 0.002363 0.000237 14 H -0.037216 0.598258 -0.004359 -0.002344 0.000049 -0.000022 15 H 0.005427 -0.004359 0.574709 -0.033895 0.005521 -0.000009 16 H -0.004088 -0.002344 -0.033895 0.606125 -0.005926 0.004379 17 C 0.002363 0.000049 0.005521 -0.005926 5.140485 0.370493 18 H 0.000237 -0.000022 -0.000009 0.004379 0.370493 0.561331 19 H -0.000104 0.000002 -0.000162 0.000018 0.370349 -0.028699 20 H 0.002658 -0.000103 -0.000030 -0.000160 0.372449 -0.029906 21 H -0.000039 -0.000145 -0.005018 -0.002033 -0.042077 -0.004323 19 20 21 1 C -0.031675 -0.031839 0.378513 2 C 0.004827 -0.005586 -0.039444 3 C -0.000002 0.002782 0.004893 4 C 0.000034 -0.000153 0.000056 5 C -0.000339 0.002058 0.005414 6 C -0.003493 -0.005790 -0.044942 7 H 0.005277 -0.000330 -0.002767 8 Br 0.000012 -0.000037 -0.001044 9 H 0.000244 0.002720 -0.000107 10 H -0.000025 -0.000063 -0.000141 11 H 0.000001 -0.000002 -0.000071 12 H -0.000001 0.000005 0.000010 13 H -0.000104 0.002658 -0.000039 14 H 0.000002 -0.000103 -0.000145 15 H -0.000162 -0.000030 -0.005018 16 H 0.000018 -0.000160 -0.002033 17 C 0.370349 0.372449 -0.042077 18 H -0.028699 -0.029906 -0.004323 19 H 0.572837 -0.031906 -0.003394 20 H -0.031906 0.567380 0.005202 21 H -0.003394 0.005202 0.603672 Mulliken charges: 1 1 C -0.080537 2 C -0.268739 3 C -0.264988 4 C -0.264179 5 C -0.268636 6 C -0.119395 7 H 0.170813 8 Br -0.181636 9 H 0.143090 10 H 0.157538 11 H 0.156452 12 H 0.133697 13 H 0.129406 14 H 0.136405 15 H 0.154455 16 H 0.130471 17 C -0.461828 18 H 0.152977 19 H 0.146199 20 H 0.150649 21 H 0.147784 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067247 2 C 0.016186 3 C 0.000824 4 C 0.025971 5 C 0.031993 6 C 0.051418 8 Br -0.181636 17 C -0.012003 APT charges: 1 1 C 0.045467 2 C 0.083066 3 C 0.114640 4 C 0.098958 5 C 0.025212 6 C 0.419663 7 H -0.073716 8 Br -0.352920 9 H -0.041232 10 H -0.023748 11 H -0.016452 12 H -0.052201 13 H -0.047435 14 H -0.053310 15 H -0.022296 16 H -0.051861 17 C 0.057735 18 H -0.030022 19 H -0.021567 20 H -0.010911 21 H -0.047071 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001604 2 C 0.008910 3 C 0.013896 4 C 0.030305 5 C -0.039768 6 C 0.345947 8 Br -0.352920 17 C -0.004765 Electronic spatial extent (au): = 1499.8362 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1721 Y= -0.2568 Z= 0.7662 Tot= 2.3175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.6472 YY= -62.2405 ZZ= -62.0067 XY= 0.5854 XZ= -0.0775 YZ= -0.2455 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3491 YY= 1.0576 ZZ= 1.2915 XY= 0.5854 XZ= -0.0775 YZ= -0.2455 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 54.3058 YYY= -3.5872 ZZZ= -3.6358 XYY= 17.3507 XXY= 0.1175 XXZ= -4.0719 XZZ= 18.6417 YZZ= -0.9768 YYZ= -1.2162 XYZ= -1.3647 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -971.9478 YYYY= -544.2320 ZZZZ= -327.0320 XXXY= 0.4030 XXXZ= -17.8048 YYYX= -5.3634 YYYZ= 0.5206 ZZZX= -8.3970 ZZZY= -0.8619 XXYY= -255.5737 XXZZ= -214.3691 YYZZ= -141.4871 XXYZ= 3.2490 YYXZ= -0.3124 ZZXY= -1.8208 N-N= 6.350207912313D+02 E-N=-8.038528289889D+03 KE= 2.827766607559D+03 Exact polarizability: 98.581 2.175 83.643 -2.775 -0.420 79.093 Approx polarizability: 143.336 4.615 116.281 -11.771 -1.832 119.773 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 --- -13.3369 0.0125 0.0191 0.0192 0.3743 8.8921 Low frequencies --- 114.1057 168.3131 193.2834 Diagonal vibrational polarizability: 6.2308164 1.5095943 1.5642932 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 -- 114.1003 168.3117 193.2822 Red. masses -- 3.7209 2.8986 3.7930 Frc consts -- 0.0285 0.0484 0.0835 IR Inten -- 0.3790 0.4043 0.9526 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.07 -0.00 -0.02 -0.00 0.12 0.05 0.07 2 6 0.17 -0.08 -0.01 -0.09 -0.01 0.04 0.21 0.05 0.03 3 6 0.22 -0.01 -0.09 0.10 0.09 0.01 0.04 -0.01 -0.01 4 6 0.11 -0.08 0.07 0.22 0.04 -0.09 -0.10 0.10 0.06 5 6 -0.01 -0.12 0.09 0.02 0.03 -0.02 -0.02 0.14 0.06 6 6 0.02 -0.09 0.06 -0.03 -0.01 0.02 0.01 0.12 0.12 7 1 0.08 -0.10 0.02 -0.04 -0.00 0.02 0.01 0.17 0.17 8 35 -0.07 0.06 -0.04 -0.06 0.02 0.02 -0.07 -0.06 -0.04 9 1 -0.07 -0.13 0.01 -0.08 0.11 -0.10 0.01 0.12 0.09 10 1 -0.06 -0.15 0.16 0.01 -0.05 0.05 -0.03 0.19 0.04 11 1 0.18 -0.05 0.20 0.28 -0.17 -0.12 -0.12 0.23 0.11 12 1 0.05 -0.10 0.05 0.37 0.16 -0.17 -0.24 0.03 0.06 13 1 0.10 0.08 -0.24 0.12 0.22 0.11 0.02 -0.11 -0.07 14 1 0.41 0.01 -0.14 0.11 0.06 -0.01 0.02 -0.04 -0.03 15 1 0.23 -0.18 0.04 -0.16 -0.11 -0.10 0.29 0.12 0.17 16 1 0.17 -0.04 -0.04 -0.21 0.02 0.16 0.33 0.02 -0.09 17 6 -0.11 0.09 0.05 0.09 -0.21 -0.04 0.12 -0.09 -0.09 18 1 -0.06 0.02 0.06 0.15 -0.25 -0.06 0.24 -0.11 -0.20 19 1 -0.22 0.17 0.20 0.20 -0.21 -0.09 0.12 -0.11 -0.11 20 1 -0.13 0.20 -0.12 0.01 -0.32 0.02 -0.01 -0.19 -0.11 21 1 -0.04 -0.16 0.15 0.06 0.06 -0.06 0.25 0.11 0.11 4 5 6 A A A Frequencies -- 214.8475 255.2926 302.3429 Red. masses -- 1.0552 2.2406 3.5168 Frc consts -- 0.0287 0.0860 0.1894 IR Inten -- 0.2240 0.1667 3.7107 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 0.01 -0.03 0.02 -0.08 -0.04 0.14 2 6 0.03 -0.00 -0.01 0.05 -0.03 0.02 -0.04 -0.06 0.11 3 6 0.01 -0.02 -0.01 -0.04 -0.13 0.12 0.01 0.04 -0.02 4 6 0.01 -0.01 -0.01 0.07 -0.03 -0.07 -0.02 0.05 0.01 5 6 0.02 0.00 -0.01 0.14 0.06 -0.02 -0.10 0.05 0.05 6 6 0.00 -0.01 0.00 0.01 -0.02 0.03 -0.06 0.03 0.11 7 1 -0.00 -0.01 0.01 0.01 -0.00 0.05 0.04 0.10 0.13 8 35 -0.01 0.01 0.00 -0.02 0.02 0.01 0.09 0.01 -0.04 9 1 0.03 0.03 0.02 0.19 0.18 0.11 -0.17 0.02 -0.04 10 1 0.03 0.00 -0.03 0.24 0.07 -0.16 -0.18 0.06 0.14 11 1 0.00 -0.01 -0.02 0.02 -0.13 -0.22 0.02 0.02 0.06 12 1 0.01 -0.01 -0.02 0.16 0.04 -0.12 -0.04 0.07 -0.03 13 1 0.01 -0.04 -0.01 0.10 -0.27 0.30 -0.05 0.16 -0.08 14 1 -0.00 -0.02 -0.01 -0.30 -0.15 0.19 0.14 -0.01 -0.11 15 1 0.05 0.01 0.03 0.06 0.08 0.07 -0.03 -0.14 0.09 16 1 0.06 -0.00 -0.04 0.10 -0.03 -0.04 -0.07 -0.05 0.14 17 6 0.00 0.01 0.01 -0.12 0.04 -0.13 -0.21 -0.14 -0.10 18 1 -0.33 0.47 -0.03 -0.02 0.06 -0.24 -0.13 0.08 -0.34 19 1 0.00 -0.39 -0.39 -0.29 0.04 -0.05 -0.36 -0.35 -0.23 20 1 0.34 -0.05 0.48 -0.18 0.08 -0.26 -0.26 -0.23 -0.02 21 1 -0.01 -0.02 -0.00 0.03 -0.04 0.06 -0.04 -0.01 0.16 7 8 9 A A A Frequencies -- 356.9775 399.0985 466.9156 Red. masses -- 1.8538 2.0732 2.3078 Frc consts -- 0.1392 0.1946 0.2964 IR Inten -- 0.0388 0.8542 0.6590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.01 -0.11 -0.05 -0.00 0.00 -0.09 -0.07 2 6 -0.03 -0.04 -0.02 0.13 0.10 0.02 0.01 -0.09 -0.04 3 6 0.05 0.03 -0.07 -0.02 0.03 0.03 0.14 -0.08 0.11 4 6 -0.06 0.04 0.07 0.01 0.05 -0.04 0.03 0.17 0.06 5 6 0.18 0.04 -0.03 -0.01 -0.02 -0.09 -0.07 0.05 -0.04 6 6 -0.00 -0.02 -0.05 -0.06 -0.06 -0.05 -0.06 0.05 -0.10 7 1 -0.02 -0.02 -0.04 -0.04 -0.02 -0.03 -0.07 0.10 -0.05 8 35 -0.01 0.01 0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 9 1 0.37 0.13 0.25 -0.04 0.02 -0.11 -0.18 -0.00 -0.21 10 1 0.40 0.06 -0.30 0.00 -0.08 -0.07 -0.13 -0.11 0.15 11 1 -0.15 0.33 0.12 -0.01 0.04 -0.08 0.00 0.41 0.17 12 1 -0.27 -0.13 0.20 0.06 0.04 0.02 -0.24 0.01 0.11 13 1 -0.05 0.11 -0.20 0.04 -0.09 0.09 0.29 -0.23 0.30 14 1 0.21 0.05 -0.11 -0.14 -0.00 0.05 -0.18 -0.14 0.16 15 1 -0.03 -0.13 -0.05 0.37 0.20 0.38 -0.08 -0.18 -0.19 16 1 -0.09 0.00 0.02 0.36 0.22 -0.34 -0.18 0.03 0.10 17 6 -0.04 -0.08 -0.00 -0.05 -0.11 0.11 -0.02 0.01 0.01 18 1 -0.01 -0.11 -0.01 -0.04 -0.25 0.20 -0.10 0.03 0.07 19 1 -0.01 -0.06 0.00 0.11 -0.01 0.13 -0.04 0.02 0.03 20 1 -0.08 -0.10 -0.01 -0.10 -0.15 0.12 0.08 0.09 0.01 21 1 -0.06 -0.04 -0.01 -0.16 -0.07 -0.03 0.02 -0.13 0.01 10 11 12 A A A Frequencies -- 488.0235 615.4486 676.7751 Red. masses -- 3.3716 2.3908 2.4557 Frc consts -- 0.4731 0.5335 0.6627 IR Inten -- 4.6776 9.7613 15.1996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.10 -0.06 -0.07 0.16 0.10 0.01 0.07 0.04 2 6 -0.00 -0.00 -0.21 -0.01 0.02 -0.08 0.00 0.07 -0.06 3 6 0.06 -0.11 -0.02 0.03 -0.04 -0.04 0.01 0.03 -0.05 4 6 0.04 -0.10 0.05 0.02 -0.04 -0.01 0.01 0.03 -0.07 5 6 -0.00 0.09 0.22 0.06 -0.05 -0.03 0.01 -0.06 -0.06 6 6 -0.18 0.09 0.05 0.20 0.10 -0.06 -0.08 -0.19 0.23 7 1 -0.16 -0.04 -0.08 0.16 0.05 -0.09 -0.12 -0.21 0.23 8 35 0.03 0.00 -0.02 -0.02 -0.00 0.01 0.01 0.01 -0.01 9 1 0.08 0.19 0.37 -0.07 -0.31 -0.31 -0.06 0.15 -0.06 10 1 0.15 0.08 0.04 -0.21 0.02 0.24 -0.00 -0.04 -0.07 11 1 0.12 -0.28 0.06 -0.02 0.15 0.05 -0.07 0.38 0.05 12 1 0.05 0.04 -0.19 -0.12 -0.16 0.08 -0.22 -0.22 0.18 13 1 0.11 -0.27 0.01 0.14 -0.22 0.09 0.21 -0.21 0.18 14 1 -0.05 0.05 0.16 -0.19 0.04 0.11 -0.36 0.03 0.09 15 1 0.06 -0.05 -0.15 -0.00 -0.08 -0.12 -0.12 -0.07 -0.27 16 1 -0.01 0.04 -0.24 -0.03 -0.04 -0.01 -0.14 -0.05 0.18 17 6 -0.00 -0.04 0.05 -0.08 -0.04 0.03 0.03 0.02 0.00 18 1 -0.01 -0.18 0.16 0.13 -0.05 -0.14 0.06 -0.03 0.02 19 1 0.27 0.03 -0.02 0.04 -0.12 -0.11 0.11 0.04 -0.02 20 1 -0.04 -0.17 0.17 -0.31 -0.32 0.14 -0.01 -0.04 0.05 21 1 -0.03 0.08 0.08 -0.15 0.09 0.12 -0.01 0.07 0.02 13 14 15 A A A Frequencies -- 765.2315 819.3457 851.0590 Red. masses -- 3.2985 1.5807 2.3344 Frc consts -- 1.1380 0.6252 0.9962 IR Inten -- 3.6565 1.9839 3.0781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.18 0.06 -0.05 -0.00 -0.04 -0.02 0.04 0.04 2 6 0.01 -0.05 0.20 -0.09 -0.06 -0.01 0.04 -0.10 0.01 3 6 0.09 -0.11 0.04 -0.06 -0.06 -0.01 -0.11 0.03 -0.10 4 6 0.01 -0.08 -0.01 0.08 0.03 -0.01 0.01 0.21 0.02 5 6 -0.01 -0.06 -0.11 0.10 0.03 0.06 0.01 -0.06 0.13 6 6 -0.20 0.02 -0.09 0.00 -0.01 0.06 0.00 -0.08 -0.08 7 1 -0.24 -0.04 -0.14 -0.05 -0.09 0.01 0.04 -0.22 -0.22 8 35 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 0.01 0.03 -0.05 -0.18 0.01 -0.30 0.07 -0.07 0.20 10 1 0.09 -0.17 -0.16 -0.14 -0.06 0.41 0.15 -0.23 0.09 11 1 -0.03 0.07 0.02 -0.06 0.34 -0.03 0.11 -0.05 0.01 12 1 -0.12 -0.18 0.05 -0.17 -0.15 0.09 0.20 0.36 -0.08 13 1 -0.00 0.07 -0.03 -0.14 0.22 -0.03 0.01 -0.13 0.03 14 1 0.27 -0.20 -0.10 0.14 -0.06 -0.09 -0.38 -0.15 -0.17 15 1 0.07 -0.08 0.27 0.10 0.16 0.32 0.07 -0.18 0.02 16 1 0.07 -0.08 0.16 0.20 -0.06 -0.36 0.11 -0.25 0.04 17 6 0.10 0.11 -0.06 0.03 0.02 -0.04 0.04 0.05 -0.01 18 1 0.30 0.06 -0.20 -0.05 -0.00 0.06 0.19 0.04 -0.15 19 1 0.28 0.06 -0.21 0.06 0.06 -0.00 0.09 -0.02 -0.10 20 1 -0.11 -0.16 0.05 0.10 0.08 -0.03 -0.11 -0.11 0.03 21 1 -0.11 0.16 0.07 0.02 0.05 -0.04 -0.13 -0.05 0.06 16 17 18 A A A Frequencies -- 861.2003 910.8782 961.5191 Red. masses -- 2.5162 1.4276 2.0817 Frc consts -- 1.0995 0.6979 1.1339 IR Inten -- 5.5907 3.9736 6.7898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.10 0.00 0.03 -0.03 -0.10 -0.06 0.03 2 6 0.00 0.08 0.14 0.08 -0.01 -0.04 -0.05 -0.10 -0.09 3 6 0.11 -0.09 -0.01 -0.04 -0.04 0.07 0.03 0.05 0.08 4 6 -0.08 0.03 -0.10 -0.04 0.05 0.06 -0.03 0.00 0.05 5 6 -0.03 0.07 0.12 0.07 0.03 -0.05 -0.08 0.05 -0.07 6 6 0.15 -0.11 0.01 -0.01 -0.04 0.04 0.11 -0.07 0.05 7 1 0.14 -0.22 -0.09 -0.11 -0.02 0.10 0.08 0.03 0.17 8 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 -0.03 0.06 0.12 -0.09 -0.05 -0.27 0.03 0.09 0.09 10 1 -0.09 0.23 0.07 -0.08 -0.09 0.21 -0.06 0.26 -0.24 11 1 -0.04 0.01 -0.06 -0.16 -0.18 -0.28 0.04 -0.12 0.07 12 1 -0.23 0.08 -0.33 0.24 0.21 0.02 0.08 0.08 0.02 13 1 0.10 -0.08 -0.02 -0.27 -0.03 -0.32 0.01 0.14 0.09 14 1 0.09 -0.23 -0.13 0.32 -0.01 -0.03 0.11 0.15 0.15 15 1 -0.06 -0.01 0.03 -0.10 -0.04 -0.28 0.13 -0.09 0.15 16 1 -0.14 0.20 0.22 -0.11 -0.03 0.21 0.06 0.04 -0.31 17 6 -0.03 0.01 -0.04 -0.04 0.01 -0.00 0.07 0.10 -0.05 18 1 -0.12 -0.14 0.15 -0.03 -0.12 0.09 0.26 -0.00 -0.15 19 1 0.22 0.12 -0.05 0.21 0.06 -0.09 0.28 0.04 -0.22 20 1 0.03 -0.02 0.07 -0.08 -0.13 0.13 -0.13 -0.17 0.07 21 1 -0.26 0.06 -0.35 -0.04 -0.07 0.08 -0.31 -0.27 0.11 19 20 21 A A A Frequencies -- 983.7993 1017.7670 1043.2765 Red. masses -- 1.5898 1.6402 1.9149 Frc consts -- 0.9066 1.0010 1.2280 IR Inten -- 4.3943 2.1937 1.6127 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.03 -0.11 -0.06 0.07 -0.01 -0.06 0.00 2 6 -0.04 0.06 -0.07 -0.02 0.04 0.01 0.11 -0.04 0.03 3 6 0.04 -0.05 0.06 0.05 0.02 -0.03 -0.06 0.13 0.02 4 6 -0.02 0.03 -0.05 -0.08 -0.01 0.01 0.01 -0.12 -0.06 5 6 -0.02 0.02 0.04 0.09 0.01 0.00 0.02 0.09 0.08 6 6 -0.02 -0.08 -0.05 -0.03 0.00 0.01 -0.04 -0.02 -0.09 7 1 -0.03 -0.20 -0.16 -0.04 0.05 0.05 0.08 -0.17 -0.28 8 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 1 -0.08 0.15 0.00 -0.01 -0.20 -0.19 -0.21 0.28 -0.13 10 1 0.04 -0.09 0.05 -0.07 -0.05 0.23 -0.12 0.17 0.19 11 1 -0.10 0.08 -0.14 -0.13 -0.18 -0.18 -0.17 0.17 -0.14 12 1 -0.18 0.03 -0.20 0.07 0.13 -0.11 -0.13 -0.27 0.10 13 1 -0.08 0.11 -0.08 0.07 -0.33 -0.13 -0.00 0.03 0.07 14 1 0.27 0.03 0.04 -0.11 0.12 0.12 -0.08 0.34 0.22 15 1 -0.06 0.21 -0.03 0.15 -0.33 0.08 0.04 -0.23 -0.13 16 1 -0.04 0.15 -0.12 -0.16 0.30 -0.03 0.02 -0.19 0.25 17 6 0.03 0.00 0.11 0.12 -0.00 -0.03 0.01 0.02 -0.01 18 1 0.33 0.22 -0.34 0.07 0.19 -0.12 0.06 -0.03 -0.02 19 1 -0.34 -0.25 0.04 -0.21 -0.04 0.10 0.10 0.02 -0.07 20 1 -0.24 -0.10 -0.07 0.20 0.22 -0.22 -0.03 -0.05 0.04 21 1 -0.02 -0.09 0.08 -0.04 0.06 -0.02 -0.08 -0.16 0.07 22 23 24 A A A Frequencies -- 1069.9327 1079.6397 1122.9180 Red. masses -- 1.6908 1.7605 1.4711 Frc consts -- 1.1404 1.2091 1.0929 IR Inten -- 2.2134 2.1321 2.7842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.04 0.01 0.13 0.01 -0.06 0.02 0.10 2 6 -0.00 -0.02 0.02 0.00 -0.11 -0.04 0.01 0.03 -0.05 3 6 -0.02 -0.04 -0.04 0.06 0.06 0.09 -0.02 -0.05 0.04 4 6 0.06 -0.02 0.12 -0.09 0.03 -0.04 0.05 0.04 -0.02 5 6 -0.05 0.11 -0.06 0.00 -0.03 -0.02 -0.07 -0.05 0.00 6 6 0.04 -0.07 -0.02 0.02 -0.04 0.00 0.02 0.00 -0.02 7 1 -0.14 -0.17 -0.04 -0.13 -0.26 -0.14 0.55 0.01 -0.22 8 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.13 0.30 -0.09 0.07 -0.16 0.02 -0.12 0.37 0.11 10 1 -0.11 0.26 -0.09 -0.04 0.07 -0.04 0.12 -0.14 -0.16 11 1 0.08 -0.07 0.11 -0.09 -0.09 -0.12 -0.10 0.16 -0.17 12 1 0.25 -0.01 0.28 -0.09 0.14 -0.23 0.05 -0.06 0.16 13 1 -0.05 -0.22 -0.15 0.07 0.20 0.16 -0.15 -0.07 -0.19 14 1 -0.04 -0.00 0.00 0.12 0.24 0.23 0.17 0.00 0.02 15 1 0.07 -0.16 0.05 0.13 -0.15 0.10 0.01 -0.05 -0.07 16 1 0.08 -0.17 0.03 0.17 -0.27 -0.11 -0.07 0.06 0.01 17 6 0.02 -0.05 0.05 -0.02 -0.07 -0.01 0.03 -0.03 -0.06 18 1 0.01 0.13 -0.08 -0.24 -0.02 0.15 -0.17 -0.02 0.11 19 1 -0.31 -0.11 0.15 -0.11 0.04 0.14 0.02 0.10 0.08 20 1 0.02 0.10 -0.14 0.17 0.16 -0.06 0.24 0.17 -0.07 21 1 -0.10 0.23 -0.35 0.23 0.30 -0.00 0.06 0.10 0.11 25 26 27 A A A Frequencies -- 1154.2501 1174.5974 1201.0343 Red. masses -- 1.0626 1.9906 1.5992 Frc consts -- 0.8341 1.6182 1.3591 IR Inten -- 0.2864 0.5306 1.5922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.02 0.03 -0.02 0.16 0.13 -0.00 -0.02 2 6 0.01 -0.03 -0.00 -0.04 0.07 -0.01 -0.11 -0.02 0.05 3 6 0.01 0.02 0.02 0.01 -0.04 -0.06 0.07 0.02 -0.06 4 6 -0.02 0.00 -0.03 -0.00 -0.02 0.08 -0.04 -0.00 0.04 5 6 0.01 -0.02 0.01 0.02 0.11 -0.04 0.01 -0.00 -0.02 6 6 -0.00 0.02 0.01 -0.03 -0.12 -0.10 -0.02 -0.00 0.01 7 1 -0.08 -0.32 -0.27 -0.04 -0.17 -0.14 0.29 -0.05 -0.16 8 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 0.01 -0.04 0.00 -0.00 -0.10 -0.16 -0.15 0.28 -0.10 10 1 -0.17 0.37 -0.05 -0.12 0.19 0.07 0.06 -0.17 0.04 11 1 -0.01 -0.00 -0.01 0.22 -0.17 0.31 -0.16 -0.10 -0.20 12 1 0.24 -0.06 0.31 -0.09 0.11 -0.22 0.13 0.07 0.05 13 1 0.01 0.04 0.03 0.06 0.03 0.07 0.12 -0.34 -0.12 14 1 -0.07 -0.31 -0.26 -0.05 0.01 0.01 -0.10 0.17 0.14 15 1 0.01 -0.00 0.00 -0.15 0.35 -0.03 0.10 -0.09 0.29 16 1 -0.17 0.37 -0.09 0.04 -0.08 0.00 0.02 0.13 -0.21 17 6 0.00 -0.00 0.01 -0.01 -0.01 -0.08 -0.08 0.04 0.00 18 1 0.00 0.01 -0.01 -0.16 -0.12 0.15 0.01 -0.14 0.06 19 1 -0.02 -0.02 -0.00 0.18 0.16 -0.00 0.18 0.05 -0.11 20 1 -0.01 -0.00 0.00 0.20 0.07 0.05 -0.15 -0.17 0.20 21 1 0.23 -0.04 0.30 0.17 -0.08 0.39 0.23 0.07 -0.02 28 29 30 A A A Frequencies -- 1229.0472 1293.1331 1313.3219 Red. masses -- 1.2574 1.2450 1.2197 Frc consts -- 1.1191 1.2266 1.2395 IR Inten -- 43.2364 7.7189 0.8010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.05 -0.01 0.03 0.02 -0.00 0.04 -0.03 2 6 0.02 -0.00 -0.01 0.01 -0.02 -0.02 0.05 -0.04 -0.00 3 6 0.02 -0.00 0.01 0.06 0.04 -0.02 -0.07 0.02 0.02 4 6 -0.04 0.00 0.01 -0.08 -0.05 0.03 0.00 -0.04 0.03 5 6 0.06 0.01 -0.03 0.02 0.00 0.02 0.01 0.04 -0.04 6 6 -0.09 -0.01 0.05 0.03 0.00 -0.02 0.03 -0.03 0.01 7 1 0.78 0.10 -0.20 -0.09 0.12 0.14 0.10 0.01 0.02 8 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 0.02 -0.13 -0.13 -0.20 0.41 -0.10 -0.10 0.19 -0.11 10 1 -0.10 0.16 0.05 0.11 -0.29 0.10 0.15 -0.33 0.05 11 1 0.10 -0.13 0.14 -0.18 -0.14 -0.17 0.21 -0.10 0.31 12 1 0.03 0.05 -0.01 0.14 0.02 0.12 -0.26 0.02 -0.31 13 1 0.06 0.17 0.15 0.19 0.23 0.28 -0.08 0.17 0.08 14 1 -0.01 -0.10 -0.08 -0.14 -0.29 -0.24 -0.07 -0.11 -0.10 15 1 -0.05 0.10 -0.06 -0.11 0.26 -0.07 0.14 -0.33 0.00 16 1 0.08 -0.19 0.05 0.05 -0.06 -0.04 -0.22 0.42 -0.03 17 6 0.01 0.01 0.03 0.01 -0.03 -0.01 -0.01 -0.00 0.01 18 1 0.08 0.07 -0.08 -0.05 0.03 0.00 0.00 0.01 -0.01 19 1 -0.06 -0.06 -0.01 -0.03 0.01 0.05 -0.00 -0.00 0.00 20 1 -0.07 -0.01 -0.04 0.08 0.07 -0.06 -0.03 -0.02 0.01 21 1 -0.03 0.08 -0.16 -0.21 -0.09 0.01 0.19 0.11 0.07 31 32 33 A A A Frequencies -- 1342.5586 1366.2347 1370.8167 Red. masses -- 1.5514 1.3322 1.3840 Frc consts -- 1.6475 1.4651 1.5323 IR Inten -- 0.1077 4.2112 2.8250 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.08 -0.10 -0.06 -0.03 0.03 0.09 -0.07 2 6 -0.02 0.01 -0.06 0.00 0.03 0.00 -0.04 0.00 0.01 3 6 0.00 0.02 0.05 0.01 0.02 0.00 0.01 0.09 0.05 4 6 0.01 -0.02 -0.04 0.03 0.00 0.06 0.05 -0.03 0.03 5 6 -0.01 0.06 0.06 0.01 -0.07 0.01 -0.00 -0.01 0.00 6 6 -0.04 -0.10 -0.09 0.03 -0.02 -0.03 -0.02 -0.04 -0.01 7 1 0.06 0.39 0.32 -0.07 0.16 0.18 0.16 0.21 0.14 8 35 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 0.10 -0.27 0.07 -0.10 0.26 0.00 0.01 -0.07 -0.01 10 1 -0.05 0.10 0.07 -0.11 0.24 -0.07 -0.04 0.14 -0.05 11 1 -0.09 0.09 -0.12 -0.13 0.02 -0.17 -0.07 0.07 -0.10 12 1 0.11 -0.11 0.21 -0.15 0.08 -0.23 -0.21 -0.00 -0.25 13 1 -0.02 0.11 0.04 0.01 -0.02 -0.01 -0.06 -0.34 -0.25 14 1 -0.01 -0.27 -0.21 -0.06 -0.11 -0.09 -0.08 -0.25 -0.22 15 1 0.17 -0.31 0.04 -0.05 0.04 -0.06 0.06 -0.07 0.11 16 1 -0.05 0.10 -0.09 0.10 -0.23 0.06 0.07 -0.13 -0.02 17 6 -0.03 0.02 -0.01 -0.00 0.04 0.03 0.02 -0.04 -0.01 18 1 0.01 -0.06 0.02 0.12 0.02 -0.07 -0.11 0.05 0.04 19 1 0.09 0.06 -0.03 0.05 -0.06 -0.10 -0.09 0.00 0.09 20 1 -0.00 -0.04 0.10 -0.11 -0.03 -0.01 0.04 0.03 -0.06 21 1 0.08 0.29 -0.32 0.60 0.34 0.10 -0.19 -0.38 0.39 34 35 36 A A A Frequencies -- 1390.8628 1403.0629 1409.3539 Red. masses -- 1.5410 1.3961 1.4463 Frc consts -- 1.7564 1.6193 1.6925 IR Inten -- 1.3433 1.4573 0.4507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 -0.05 -0.01 0.02 0.01 0.06 0.04 0.02 2 6 0.04 -0.10 0.05 0.01 -0.08 0.01 0.03 -0.05 0.02 3 6 -0.00 0.00 -0.06 0.01 0.04 0.05 -0.03 -0.04 -0.06 4 6 0.03 -0.02 0.01 -0.06 0.02 -0.10 0.04 0.03 0.07 5 6 -0.06 0.09 0.00 0.05 -0.05 0.04 0.04 -0.10 0.01 6 6 0.01 -0.08 -0.01 -0.01 -0.02 -0.04 -0.04 0.00 -0.02 7 1 0.18 0.16 0.14 -0.02 0.23 0.19 0.02 0.16 0.09 8 35 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 1 0.17 -0.34 0.13 -0.14 0.24 -0.08 -0.06 0.18 -0.00 10 1 0.08 -0.20 0.04 -0.03 0.10 0.04 -0.22 0.48 -0.08 11 1 -0.19 0.13 -0.24 0.33 -0.04 0.45 -0.13 0.04 -0.19 12 1 0.10 -0.04 0.11 0.07 -0.02 0.09 -0.12 0.12 -0.22 13 1 0.08 -0.05 0.05 -0.11 -0.34 -0.32 0.02 0.22 0.15 14 1 -0.01 0.23 0.15 0.02 0.09 0.09 -0.03 0.19 0.14 15 1 -0.20 0.41 -0.06 -0.14 0.35 -0.01 -0.02 0.03 -0.03 16 1 -0.11 0.28 -0.04 -0.05 0.10 -0.06 -0.16 0.38 -0.07 17 6 0.00 -0.02 0.03 -0.02 -0.01 0.01 -0.03 -0.03 0.00 18 1 0.02 0.11 -0.08 0.05 0.04 -0.09 0.03 0.04 -0.10 19 1 0.05 -0.01 -0.00 0.08 0.04 0.00 0.13 0.08 0.03 20 1 -0.01 0.07 -0.11 0.05 0.07 -0.02 0.12 0.11 -0.01 21 1 0.24 0.07 0.23 0.02 0.11 -0.09 -0.28 -0.08 -0.15 37 38 39 A A A Frequencies -- 1414.1769 1439.0107 1505.4696 Red. masses -- 1.4250 1.2326 1.0831 Frc consts -- 1.6791 1.5038 1.4464 IR Inten -- 0.3938 3.1458 5.2419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.08 0.00 -0.01 -0.01 -0.00 0.00 -0.00 2 6 -0.03 0.07 0.02 -0.02 0.04 -0.00 -0.00 -0.00 0.01 3 6 -0.01 -0.09 -0.04 0.01 0.00 0.01 -0.02 0.02 0.00 4 6 -0.05 0.04 -0.05 -0.00 -0.00 -0.00 0.00 0.01 -0.01 5 6 0.02 -0.02 0.03 -0.01 0.02 -0.02 0.01 -0.01 -0.07 6 6 0.01 -0.04 -0.04 0.01 0.01 0.02 -0.00 -0.00 -0.01 7 1 0.04 0.27 0.24 -0.02 -0.09 -0.06 0.02 0.01 -0.01 8 35 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.06 0.16 0.01 0.05 -0.03 0.04 0.33 0.25 0.48 10 1 -0.04 0.06 0.05 0.01 -0.10 0.05 -0.39 -0.08 0.49 11 1 0.11 -0.06 0.14 0.01 -0.03 0.00 0.04 -0.10 -0.01 12 1 0.21 -0.01 0.27 -0.01 -0.03 0.03 -0.08 -0.06 0.03 13 1 0.04 0.24 0.18 -0.02 0.01 -0.04 0.10 -0.16 0.12 14 1 0.11 0.22 0.20 -0.03 -0.07 -0.03 0.20 0.01 -0.08 15 1 0.17 -0.33 0.11 0.04 -0.14 -0.01 -0.04 -0.01 -0.05 16 1 0.02 -0.10 0.10 0.08 -0.12 -0.01 0.03 0.01 -0.05 17 6 0.01 -0.02 0.01 -0.10 -0.06 0.06 -0.00 0.01 -0.01 18 1 -0.05 0.04 0.01 0.29 0.16 -0.43 0.10 -0.11 -0.01 19 1 -0.04 -0.03 0.02 0.53 0.12 -0.10 -0.13 -0.01 0.05 20 1 -0.03 0.00 -0.06 0.30 0.42 -0.14 0.10 -0.02 0.13 21 1 0.13 -0.22 0.45 0.01 -0.05 0.04 -0.01 -0.00 0.01 40 41 42 A A A Frequencies -- 1513.1538 1517.7815 1531.4427 Red. masses -- 1.0791 1.0787 1.0597 Frc consts -- 1.4557 1.4641 1.4643 IR Inten -- 3.5732 4.9245 7.2043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 2 6 0.00 -0.01 -0.06 -0.00 0.01 -0.01 0.00 -0.01 -0.04 3 6 0.02 -0.01 0.00 -0.05 0.01 -0.01 0.01 0.00 -0.00 4 6 -0.00 -0.03 0.01 -0.02 -0.05 0.00 0.01 0.02 0.00 5 6 -0.00 -0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.00 -0.00 -0.01 -0.00 -0.02 -0.01 -0.02 -0.02 -0.01 8 35 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 0.07 0.05 0.10 -0.04 -0.01 -0.05 0.05 0.03 0.07 10 1 -0.08 -0.03 0.09 0.04 0.00 -0.06 -0.05 -0.01 0.06 11 1 -0.06 0.22 0.06 -0.10 0.45 0.18 0.04 -0.20 -0.09 12 1 0.16 0.12 -0.11 0.34 0.27 -0.22 -0.16 -0.12 0.09 13 1 -0.08 0.12 -0.11 0.20 -0.25 0.27 -0.03 0.04 -0.04 14 1 -0.18 -0.02 0.05 0.40 0.01 -0.15 -0.07 -0.00 0.01 15 1 0.28 0.22 0.42 0.05 0.00 0.06 0.18 0.16 0.27 16 1 -0.33 -0.08 0.41 -0.04 -0.03 0.06 -0.22 -0.07 0.27 17 6 -0.01 0.02 0.01 -0.00 -0.01 -0.01 0.02 -0.03 -0.01 18 1 0.11 -0.23 0.08 0.01 0.15 -0.13 -0.21 0.44 -0.15 19 1 -0.06 -0.21 -0.19 0.03 0.19 0.18 0.17 0.36 0.30 20 1 0.09 0.16 -0.07 0.02 -0.09 0.13 -0.20 -0.25 0.06 21 1 -0.02 -0.01 -0.00 0.02 0.01 -0.01 0.04 0.03 -0.04 43 44 45 A A A Frequencies -- 1533.6991 1537.1592 3022.6731 Red. masses -- 1.0789 1.0701 1.0698 Frc consts -- 1.4953 1.4898 5.7587 IR Inten -- 8.6580 1.9701 17.7244 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 0.00 -0.02 -0.00 0.00 0.00 2 6 -0.00 0.01 0.02 0.00 0.00 0.02 -0.00 -0.00 0.00 3 6 0.03 -0.01 0.01 0.04 -0.02 0.01 0.00 -0.00 -0.00 4 6 -0.01 -0.04 -0.00 -0.00 -0.02 0.00 0.01 -0.00 -0.01 5 6 0.00 -0.00 -0.03 -0.00 0.00 -0.00 -0.05 -0.01 0.06 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.00 -0.02 -0.03 0.02 0.01 0.01 0.02 -0.03 0.04 8 35 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.13 0.10 0.19 0.02 -0.02 0.01 0.74 0.23 -0.56 10 1 -0.15 -0.04 0.19 -0.00 -0.02 0.01 -0.18 -0.10 -0.12 11 1 -0.06 0.31 0.14 -0.04 0.14 0.04 -0.07 -0.03 0.05 12 1 0.24 0.17 -0.14 0.11 0.07 -0.05 -0.02 0.05 0.03 13 1 -0.15 0.18 -0.20 -0.17 0.24 -0.22 -0.04 -0.01 0.03 14 1 -0.27 -0.03 0.10 -0.34 -0.02 0.13 -0.00 0.02 -0.02 15 1 -0.10 -0.11 -0.16 -0.06 -0.03 -0.08 0.00 0.00 -0.00 16 1 0.14 0.03 -0.17 0.08 -0.01 -0.06 0.00 0.00 0.00 17 6 0.03 -0.01 0.01 -0.02 -0.00 -0.04 0.00 -0.00 -0.00 18 1 -0.29 0.24 0.10 0.25 -0.07 -0.21 -0.01 -0.01 -0.02 19 1 0.20 0.02 -0.06 -0.25 0.22 0.33 0.01 -0.02 0.02 20 1 -0.30 -0.07 -0.28 0.27 -0.14 0.48 -0.04 0.05 0.03 21 1 -0.02 -0.00 -0.02 0.04 -0.01 0.05 0.00 -0.01 -0.00 46 47 48 A A A Frequencies -- 3030.9288 3044.4789 3050.0002 Red. masses -- 1.0656 1.0615 1.0589 Frc consts -- 5.7675 5.7971 5.8038 IR Inten -- 21.9340 16.7209 14.4263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 2 6 0.01 0.01 0.00 -0.00 -0.01 -0.06 -0.00 -0.00 -0.00 3 6 -0.07 0.01 0.01 -0.00 -0.01 0.01 0.01 0.01 -0.02 4 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.06 0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 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 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 8 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.02 0.01 -0.02 -0.02 -0.01 0.01 -0.02 -0.01 0.02 10 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.06 -0.04 -0.05 11 1 -0.07 -0.03 0.05 -0.03 -0.01 0.02 0.51 0.19 -0.34 12 1 -0.05 0.09 0.05 0.02 -0.03 -0.02 -0.26 0.48 0.28 13 1 0.73 0.19 -0.45 0.07 0.01 -0.04 -0.11 -0.03 0.07 14 1 0.08 -0.26 0.29 -0.04 0.11 -0.13 0.04 -0.12 0.13 15 1 -0.06 -0.02 0.05 -0.44 -0.14 0.32 0.01 0.00 -0.01 16 1 -0.09 -0.05 -0.07 0.48 0.29 0.38 0.02 0.01 0.02 17 6 0.01 -0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 18 1 -0.03 -0.02 -0.03 -0.10 -0.08 -0.11 -0.13 -0.11 -0.15 19 1 0.02 -0.04 0.04 0.06 -0.11 0.10 0.09 -0.17 0.17 20 1 -0.06 0.07 0.05 -0.10 0.12 0.09 -0.10 0.12 0.09 21 1 0.01 -0.02 -0.01 0.15 -0.21 -0.15 -0.04 0.05 0.03 49 50 51 A A A Frequencies -- 3050.1155 3060.3528 3073.5031 Red. masses -- 1.0438 1.0821 1.0944 Frc consts -- 5.7213 5.9711 6.0911 IR Inten -- 34.5519 23.5233 50.8616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.04 -0.05 -0.04 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.03 -0.01 -0.01 3 6 -0.01 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.05 -0.06 4 6 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 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 1 0.01 -0.01 0.01 0.02 -0.04 0.04 0.00 -0.01 0.01 8 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 0.04 0.01 -0.03 0.02 0.01 -0.01 0.03 0.01 -0.02 10 1 -0.04 -0.03 -0.03 0.00 0.00 0.00 0.02 0.01 0.02 11 1 0.19 0.07 -0.12 -0.02 -0.01 0.01 -0.03 -0.01 0.02 12 1 -0.12 0.22 0.13 -0.01 0.03 0.01 0.12 -0.24 -0.14 13 1 0.05 0.02 -0.03 0.09 0.02 -0.05 -0.23 -0.05 0.13 14 1 0.02 -0.06 0.06 -0.02 0.05 -0.06 0.21 -0.54 0.60 15 1 -0.14 -0.05 0.10 -0.15 -0.05 0.12 0.08 0.03 -0.07 16 1 0.12 0.07 0.09 0.19 0.12 0.16 0.24 0.15 0.20 17 6 -0.03 -0.03 0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 18 1 0.29 0.24 0.34 0.01 0.01 0.01 -0.01 -0.01 -0.01 19 1 -0.21 0.39 -0.37 -0.02 0.04 -0.03 -0.00 0.00 -0.00 20 1 0.22 -0.27 -0.19 0.10 -0.12 -0.09 0.02 -0.03 -0.02 21 1 0.10 -0.15 -0.10 -0.46 0.65 0.44 -0.02 0.02 0.01 52 53 54 A A A Frequencies -- 3086.0548 3092.4529 3098.6726 Red. masses -- 1.1035 1.1014 1.0953 Frc consts -- 6.1922 6.2059 6.1962 IR Inten -- 22.6770 46.3753 31.4697 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 -0.07 -0.03 0.01 -0.04 -0.02 0.01 -0.01 -0.00 0.00 3 6 -0.00 -0.01 0.01 -0.02 -0.02 0.02 -0.00 -0.00 0.01 4 6 0.04 -0.02 -0.03 -0.05 0.02 0.04 -0.02 -0.00 0.02 5 6 -0.00 -0.00 -0.01 0.02 0.01 0.02 -0.07 -0.04 -0.03 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 7 1 -0.00 0.00 -0.01 0.01 -0.03 0.03 -0.03 0.06 -0.07 8 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 -0.04 -0.01 0.03 0.01 0.01 -0.01 0.19 0.06 -0.16 10 1 0.05 0.03 0.04 -0.24 -0.14 -0.20 0.63 0.36 0.51 11 1 -0.28 -0.12 0.19 0.43 0.18 -0.28 0.23 0.10 -0.15 12 1 -0.16 0.33 0.18 0.20 -0.40 -0.22 0.04 -0.09 -0.05 13 1 0.08 0.02 -0.05 0.24 0.06 -0.14 0.07 0.02 -0.04 14 1 -0.03 0.08 -0.09 -0.05 0.13 -0.15 -0.02 0.05 -0.05 15 1 0.51 0.16 -0.39 0.29 0.09 -0.23 0.07 0.02 -0.05 16 1 0.32 0.20 0.28 0.16 0.10 0.14 0.03 0.02 0.03 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 18 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.02 0.02 0.02 19 1 -0.01 0.02 -0.02 -0.02 0.04 -0.04 -0.01 0.02 -0.02 20 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.03 0.03 0.03 21 1 0.03 -0.03 -0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3111.5382 3122.5964 3125.1864 Red. masses -- 1.1015 1.0895 1.0993 Frc consts -- 6.2830 6.2588 6.3257 IR Inten -- 20.9706 23.3914 37.0222 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 0.01 -0.01 -0.01 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 -0.01 0.01 0.00 0.00 6 6 -0.01 0.01 -0.01 -0.02 0.05 -0.05 0.01 -0.02 0.02 7 1 0.06 -0.13 0.14 0.26 -0.59 0.64 -0.10 0.22 -0.24 8 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 -0.01 -0.00 0.01 -0.04 -0.01 0.03 -0.03 -0.01 0.03 10 1 0.02 0.01 0.02 0.07 0.04 0.06 -0.05 -0.03 -0.04 11 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.02 12 1 -0.00 0.01 0.00 -0.01 0.01 0.01 -0.00 0.01 0.01 13 1 -0.02 -0.00 0.01 -0.02 -0.01 0.01 -0.05 -0.01 0.03 14 1 0.00 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.02 0.02 15 1 -0.02 -0.01 0.02 0.00 0.00 -0.00 -0.01 -0.00 0.01 16 1 -0.04 -0.02 -0.03 -0.00 -0.00 -0.00 0.01 0.01 0.01 17 6 0.06 -0.02 0.07 -0.00 -0.02 -0.03 0.03 -0.07 -0.04 18 1 -0.38 -0.33 -0.43 0.16 0.13 0.18 0.23 0.17 0.25 19 1 -0.24 0.47 -0.45 0.02 -0.06 0.04 -0.09 0.17 -0.19 20 1 -0.09 0.11 0.10 -0.16 0.18 0.14 -0.45 0.52 0.39 21 1 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.08 0.11 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 1 and mass 1.00783 Atom 8 has atomic number 35 and mass 78.91834 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 176.02006 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 878.912572 1869.101107 2138.220019 X 0.999782 0.016876 0.012282 Y -0.016726 0.999786 -0.012198 Z -0.012485 0.011990 0.999850 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09855 0.04634 0.04051 Rotational constants (GHZ): 2.05338 0.96557 0.84404 Zero-point vibrational energy 498524.0 (Joules/Mol) 119.15010 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 164.16 242.16 278.09 309.12 367.31 (Kelvin) 435.00 513.61 574.21 671.79 702.16 885.49 973.73 1101.00 1178.86 1224.48 1239.08 1310.55 1383.41 1415.47 1464.34 1501.04 1539.39 1553.36 1615.63 1660.71 1689.98 1728.02 1768.32 1860.53 1889.58 1931.64 1965.71 1972.30 2001.14 2018.69 2027.75 2034.69 2070.42 2166.04 2177.09 2183.75 2203.40 2206.65 2211.63 4348.95 4360.83 4380.33 4388.27 4388.44 4403.17 4422.09 4440.14 4449.35 4458.30 4476.81 4492.72 4496.45 Zero-point correction= 0.189878 (Hartree/Particle) Thermal correction to Energy= 0.198204 Thermal correction to Enthalpy= 0.199148 Thermal correction to Gibbs Free Energy= 0.156294 Sum of electronic and zero-point Energies= -2846.112552 Sum of electronic and thermal Energies= -2846.104226 Sum of electronic and thermal Enthalpies= -2846.103282 Sum of electronic and thermal Free Energies= -2846.146136 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.375 32.124 90.195 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.403 Rotational 0.889 2.981 29.642 Vibrational 122.598 26.162 19.150 Vibration 1 0.607 1.938 3.198 Vibration 2 0.625 1.881 2.454 Vibration 3 0.635 1.849 2.196 Vibration 4 0.645 1.818 2.002 Vibration 5 0.666 1.754 1.694 Vibration 6 0.694 1.669 1.404 Vibration 7 0.732 1.561 1.135 Vibration 8 0.765 1.472 0.966 Vibration 9 0.824 1.323 0.746 Vibration 10 0.844 1.277 0.689 Vibration 11 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.128793D-71 -71.890109 -165.533093 Total V=0 0.280235D+16 15.447522 35.569234 Vib (Bot) 0.209138D-85 -85.679567 -197.284494 Vib (Bot) 1 0.179342D+01 0.253682 0.584125 Vib (Bot) 2 0.119799D+01 0.078454 0.180648 Vib (Bot) 3 0.103424D+01 0.014619 0.033663 Vib (Bot) 4 0.922637D+00 -0.034969 -0.080519 Vib (Bot) 5 0.762567D+00 -0.117722 -0.271065 Vib (Bot) 6 0.628177D+00 -0.201918 -0.464933 Vib (Bot) 7 0.514481D+00 -0.288630 -0.664596 Vib (Bot) 8 0.446891D+00 -0.349798 -0.805440 Vib (Bot) 9 0.362189D+00 -0.441065 -1.015590 Vib (Bot) 10 0.340335D+00 -0.468094 -1.077825 Vib (Bot) 11 0.238756D+00 -0.622045 -1.432311 Vib (V=0) 0.455055D+02 1.658064 3.817833 Vib (V=0) 1 0.236182D+01 0.373246 0.859431 Vib (V=0) 2 0.179815D+01 0.254825 0.586757 Vib (V=0) 3 0.164876D+01 0.217157 0.500022 Vib (V=0) 4 0.154941D+01 0.190166 0.437874 Vib (V=0) 5 0.141187D+01 0.149795 0.344916 Vib (V=0) 6 0.130287D+01 0.114902 0.264573 Vib (V=0) 7 0.121742D+01 0.085440 0.196734 Vib (V=0) 8 0.117061D+01 0.068411 0.157521 Vib (V=0) 9 0.111740D+01 0.048208 0.111003 Vib (V=0) 10 0.110484D+01 0.043298 0.099698 Vib (V=0) 11 0.105408D+01 0.022874 0.052668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.917904D+08 7.962797 18.335018 Rotational 0.670905D+06 5.826661 13.416383 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030377 0.000103094 -0.000001879 2 6 -0.000011692 -0.000044850 -0.000011196 3 6 0.000001098 0.000002227 0.000015975 4 6 -0.000002093 0.000013057 0.000009787 5 6 -0.000055773 0.000005526 -0.000027780 6 6 0.000007385 -0.000056782 0.000001507 7 1 0.000001578 0.000011991 0.000013154 8 35 0.000013080 -0.000005597 0.000013800 9 1 0.000011724 0.000016676 -0.000001525 10 1 -0.000000959 -0.000017395 0.000010906 11 1 0.000002798 -0.000005509 0.000010220 12 1 -0.000017401 0.000009221 -0.000008612 13 1 -0.000007662 0.000012272 0.000013262 14 1 0.000010820 -0.000010802 -0.000015778 15 1 0.000003625 -0.000016712 0.000005207 16 1 -0.000002786 0.000017486 -0.000000074 17 6 0.000001266 -0.000023444 0.000004935 18 1 0.000007973 0.000012601 -0.000008513 19 1 0.000008630 -0.000002363 0.000004509 20 1 -0.000019835 0.000000018 -0.000024491 21 1 0.000017847 -0.000020715 -0.000003414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103094 RMS 0.000021058 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050841 RMS 0.000010773 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 --- 0.00214 0.00457 0.00539 0.00797 0.01646 Eigenvalues --- 0.01700 0.03326 0.03809 0.03945 0.04003 Eigenvalues --- 0.04040 0.04084 0.04296 0.04579 0.04717 Eigenvalues --- 0.04840 0.05000 0.05620 0.05754 0.06340 Eigenvalues --- 0.06491 0.07146 0.07309 0.07647 0.08028 Eigenvalues --- 0.08287 0.10120 0.10483 0.11802 0.12461 Eigenvalues --- 0.13575 0.14201 0.15351 0.15499 0.18470 Eigenvalues --- 0.19744 0.22810 0.24069 0.24745 0.25524 Eigenvalues --- 0.27376 0.27520 0.28500 0.30263 0.32608 Eigenvalues --- 0.32692 0.33019 0.33237 0.33292 0.33592 Eigenvalues --- 0.33664 0.33860 0.33936 0.34002 0.34223 Eigenvalues --- 0.34548 0.34761 Angle between quadratic step and forces= 57.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028024 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91766 0.00001 0.00000 0.00001 0.00001 2.91767 R2 2.90759 -0.00005 0.00000 -0.00028 -0.00028 2.90731 R3 2.91357 0.00002 0.00000 0.00011 0.00011 2.91369 R4 2.07208 -0.00002 0.00000 -0.00005 -0.00005 2.07203 R5 2.90679 0.00000 0.00000 0.00003 0.00003 2.90682 R6 2.07294 -0.00001 0.00000 -0.00002 -0.00002 2.07292 R7 2.07394 -0.00001 0.00000 -0.00005 -0.00005 2.07390 R8 2.90409 0.00000 0.00000 -0.00000 -0.00000 2.90409 R9 2.07733 -0.00002 0.00000 -0.00004 -0.00004 2.07729 R10 2.07328 -0.00002 0.00000 -0.00005 -0.00005 2.07323 R11 2.90155 0.00001 0.00000 0.00003 0.00003 2.90158 R12 2.07335 -0.00000 0.00000 -0.00002 -0.00002 2.07333 R13 2.07279 -0.00002 0.00000 -0.00005 -0.00005 2.07274 R14 2.88998 -0.00005 0.00000 -0.00021 -0.00021 2.88977 R15 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 R16 2.06916 -0.00002 0.00000 -0.00005 -0.00005 2.06911 R17 2.06252 -0.00001 0.00000 -0.00004 -0.00004 2.06249 R18 3.81175 -0.00001 0.00000 0.00008 0.00008 3.81183 R19 2.07108 -0.00001 0.00000 -0.00005 -0.00005 2.07103 R20 2.07214 -0.00001 0.00000 -0.00002 -0.00002 2.07212 R21 2.06923 -0.00003 0.00000 -0.00006 -0.00006 2.06916 A1 1.93662 0.00000 0.00000 0.00020 0.00020 1.93682 A2 1.96656 -0.00000 0.00000 -0.00006 -0.00006 1.96650 A3 1.88855 0.00000 0.00000 -0.00001 -0.00001 1.88855 A4 1.92377 0.00001 0.00000 0.00007 0.00007 1.92385 A5 1.87571 0.00000 0.00000 0.00008 0.00008 1.87579 A6 1.86873 -0.00001 0.00000 -0.00030 -0.00030 1.86843 A7 1.97277 0.00000 0.00000 0.00006 0.00006 1.97283 A8 1.89041 0.00000 0.00000 0.00000 0.00000 1.89042 A9 1.90645 0.00000 0.00000 0.00007 0.00007 1.90652 A10 1.90110 -0.00001 0.00000 -0.00012 -0.00012 1.90098 A11 1.92605 0.00001 0.00000 0.00011 0.00011 1.92617 A12 1.86353 -0.00001 0.00000 -0.00013 -0.00013 1.86339 A13 1.94495 -0.00002 0.00000 -0.00005 -0.00005 1.94490 A14 1.92126 0.00001 0.00000 0.00004 0.00004 1.92129 A15 1.91228 0.00001 0.00000 0.00008 0.00008 1.91235 A16 1.91006 0.00001 0.00000 0.00002 0.00002 1.91008 A17 1.92028 0.00000 0.00000 0.00001 0.00001 1.92029 A18 1.85281 -0.00001 0.00000 -0.00010 -0.00010 1.85271 A19 1.94439 -0.00000 0.00000 -0.00004 -0.00004 1.94435 A20 1.91254 -0.00000 0.00000 0.00001 0.00001 1.91255 A21 1.92885 0.00000 0.00000 0.00006 0.00006 1.92892 A22 1.89814 0.00001 0.00000 0.00008 0.00008 1.89822 A23 1.91230 -0.00001 0.00000 -0.00006 -0.00006 1.91224 A24 1.86570 -0.00000 0.00000 -0.00006 -0.00006 1.86564 A25 1.96645 -0.00000 0.00000 -0.00002 -0.00002 1.96643 A26 1.91076 0.00000 0.00000 -0.00001 -0.00001 1.91075 A27 1.93772 -0.00000 0.00000 -0.00005 -0.00005 1.93767 A28 1.86848 0.00001 0.00000 0.00017 0.00017 1.86865 A29 1.91558 0.00000 0.00000 0.00007 0.00007 1.91565 A30 1.86053 -0.00001 0.00000 -0.00015 -0.00015 1.86038 A31 1.98892 0.00002 0.00000 0.00005 0.00005 1.98897 A32 1.93539 -0.00000 0.00000 0.00012 0.00012 1.93551 A33 1.90437 0.00000 0.00000 -0.00004 -0.00004 1.90434 A34 1.93999 -0.00000 0.00000 0.00009 0.00009 1.94008 A35 1.90046 -0.00003 0.00000 -0.00022 -0.00022 1.90024 A36 1.78281 0.00001 0.00000 -0.00003 -0.00003 1.78279 A37 1.91828 -0.00001 0.00000 -0.00008 -0.00008 1.91820 A38 1.93999 0.00001 0.00000 0.00000 0.00000 1.93999 A39 1.96743 0.00002 0.00000 0.00015 0.00015 1.96758 A40 1.87907 -0.00000 0.00000 -0.00001 -0.00001 1.87906 A41 1.87575 -0.00000 0.00000 0.00004 0.00004 1.87579 A42 1.87998 -0.00002 0.00000 -0.00011 -0.00011 1.87987 D1 -0.90044 0.00001 0.00000 0.00042 0.00042 -0.90001 D2 1.20777 0.00000 0.00000 0.00031 0.00031 1.20808 D3 -3.05193 -0.00000 0.00000 0.00019 0.00019 -3.05174 D4 1.26626 0.00002 0.00000 0.00063 0.00063 1.26688 D5 -2.90872 0.00001 0.00000 0.00051 0.00051 -2.90821 D6 -0.88523 0.00001 0.00000 0.00039 0.00039 -0.88484 D7 -2.95421 0.00001 0.00000 0.00022 0.00022 -2.95400 D8 -0.84600 -0.00001 0.00000 0.00010 0.00010 -0.84590 D9 1.17748 -0.00001 0.00000 -0.00002 -0.00002 1.17747 D10 0.86887 -0.00001 0.00000 -0.00028 -0.00028 0.86858 D11 3.07349 0.00000 0.00000 -0.00002 -0.00002 3.07347 D12 -1.25921 0.00001 0.00000 -0.00001 -0.00001 -1.25922 D13 -1.32199 -0.00001 0.00000 -0.00040 -0.00040 -1.32239 D14 0.88264 -0.00001 0.00000 -0.00013 -0.00013 0.88250 D15 2.83312 0.00000 0.00000 -0.00012 -0.00012 2.83300 D16 2.93045 -0.00000 0.00000 -0.00013 -0.00013 2.93031 D17 -1.14811 0.00001 0.00000 0.00013 0.00013 -1.14798 D18 0.80237 0.00002 0.00000 0.00015 0.00015 0.80252 D19 1.04047 -0.00000 0.00000 -0.00030 -0.00030 1.04017 D20 3.11895 -0.00001 0.00000 -0.00036 -0.00036 3.11859 D21 -1.05151 -0.00001 0.00000 -0.00039 -0.00039 -1.05191 D22 -3.06896 0.00001 0.00000 -0.00003 -0.00003 -3.06899 D23 -0.99047 0.00000 0.00000 -0.00009 -0.00009 -0.99056 D24 1.12225 0.00000 0.00000 -0.00012 -0.00012 1.12212 D25 -1.03385 0.00000 0.00000 -0.00006 -0.00006 -1.03391 D26 1.04464 0.00000 0.00000 -0.00012 -0.00012 1.04451 D27 -3.12583 -0.00000 0.00000 -0.00016 -0.00016 -3.12599 D28 0.95508 -0.00001 0.00000 -0.00028 -0.00028 0.95480 D29 -1.16748 -0.00001 0.00000 -0.00030 -0.00030 -1.16778 D30 3.08443 -0.00001 0.00000 -0.00025 -0.00025 3.08418 D31 -1.14704 -0.00000 0.00000 -0.00024 -0.00024 -1.14728 D32 3.01357 -0.00000 0.00000 -0.00026 -0.00026 3.01332 D33 0.98230 -0.00000 0.00000 -0.00021 -0.00021 0.98209 D34 3.09569 0.00001 0.00000 -0.00007 -0.00007 3.09562 D35 0.97313 0.00001 0.00000 -0.00009 -0.00009 0.97304 D36 -1.05815 0.00001 0.00000 -0.00004 -0.00004 -1.05818 D37 -0.94990 -0.00000 0.00000 -0.00010 -0.00010 -0.94999 D38 1.15142 0.00000 0.00000 -0.00002 -0.00002 1.15141 D39 -3.08018 0.00000 0.00000 -0.00004 -0.00004 -3.08022 D40 1.17916 -0.00000 0.00000 -0.00007 -0.00007 1.17909 D41 -3.00271 0.00000 0.00000 0.00001 0.00001 -3.00270 D42 -0.95112 0.00000 0.00000 -0.00002 -0.00002 -0.95114 D43 -3.07460 -0.00001 0.00000 -0.00017 -0.00017 -3.07477 D44 -0.97329 -0.00000 0.00000 -0.00009 -0.00009 -0.97338 D45 1.07829 -0.00000 0.00000 -0.00011 -0.00011 1.07818 D46 0.92160 0.00001 0.00000 0.00026 0.00026 0.92186 D47 -1.15544 -0.00000 0.00000 0.00007 0.00007 -1.15537 D48 3.07828 0.00001 0.00000 0.00029 0.00029 3.07858 D49 -1.18818 0.00000 0.00000 0.00022 0.00022 -1.18796 D50 3.01797 -0.00001 0.00000 0.00003 0.00003 3.01800 D51 0.96851 0.00000 0.00000 0.00025 0.00025 0.96876 D52 3.06143 0.00001 0.00000 0.00027 0.00027 3.06170 D53 0.98439 -0.00000 0.00000 0.00008 0.00008 0.98447 D54 -1.06507 0.00001 0.00000 0.00031 0.00031 -1.06476 D55 -0.89399 0.00000 0.00000 -0.00002 -0.00002 -0.89401 D56 -3.09620 -0.00001 0.00000 -0.00030 -0.00030 -3.09651 D57 1.23624 -0.00000 0.00000 -0.00020 -0.00020 1.23604 D58 1.20751 0.00001 0.00000 0.00006 0.00006 1.20758 D59 -0.99470 -0.00000 0.00000 -0.00022 -0.00022 -0.99492 D60 -2.94544 0.00000 0.00000 -0.00011 -0.00011 -2.94555 D61 -3.06291 0.00001 0.00000 0.00001 0.00001 -3.06290 D62 1.01806 -0.00001 0.00000 -0.00027 -0.00027 1.01779 D63 -0.93268 0.00000 0.00000 -0.00016 -0.00016 -0.93285 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001090 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-6.318218D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.544 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5386 -DE/DX = -0.0001 ! ! R3 R(1,17) 1.5418 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0965 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5382 -DE/DX = 0.0 ! ! R6 R(2,15) 1.097 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5368 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0993 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5354 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0972 -DE/DX = 0.0 ! ! R13 R(4,12) 1.0969 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5293 -DE/DX = -0.0001 ! ! R15 R(5,9) 1.1008 -DE/DX = 0.0 ! ! R16 R(5,10) 1.095 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0914 -DE/DX = 0.0 ! ! R18 R(6,8) 2.0171 -DE/DX = 0.0 ! ! R19 R(17,18) 1.096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0965 -DE/DX = 0.0 ! ! R21 R(17,20) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.9603 -DE/DX = 0.0 ! ! A2 A(2,1,17) 112.6756 -DE/DX = 0.0 ! ! A3 A(2,1,21) 108.2061 -DE/DX = 0.0 ! ! A4 A(6,1,17) 110.2242 -DE/DX = 0.0 ! ! A5 A(6,1,21) 107.4703 -DE/DX = 0.0 ! ! A6 A(17,1,21) 107.0703 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0314 -DE/DX = 0.0 ! ! A8 A(1,2,15) 108.3126 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.2316 -DE/DX = 0.0 ! ! A10 A(3,2,15) 108.9248 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.3548 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.7722 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4375 -DE/DX = 0.0 ! ! A14 A(2,3,13) 110.08 -DE/DX = 0.0 ! ! A15 A(2,3,14) 109.5653 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.4381 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.024 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.1582 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4055 -DE/DX = 0.0 ! ! A20 A(3,4,11) 109.5807 -DE/DX = 0.0 ! ! A21 A(3,4,12) 110.5152 -DE/DX = 0.0 ! ! A22 A(5,4,11) 108.7551 -DE/DX = 0.0 ! ! A23 A(5,4,12) 109.5665 -DE/DX = 0.0 ! ! A24 A(11,4,12) 106.8967 -DE/DX = 0.0 ! ! A25 A(4,5,6) 112.6694 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.4784 -DE/DX = 0.0 ! ! A27 A(4,5,10) 111.0233 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.0562 -DE/DX = 0.0 ! ! A29 A(6,5,10) 109.7548 -DE/DX = 0.0 ! ! A30 A(9,5,10) 106.6007 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.9566 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.8895 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.1125 -DE/DX = 0.0 ! ! A34 A(5,6,7) 111.1531 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.8886 -DE/DX = 0.0 ! ! A36 A(7,6,8) 102.1476 -DE/DX = 0.0 ! ! A37 A(1,17,18) 109.9096 -DE/DX = 0.0 ! ! A38 A(1,17,19) 111.1532 -DE/DX = 0.0 ! ! A39 A(1,17,20) 112.7256 -DE/DX = 0.0 ! ! A40 A(18,17,19) 107.6629 -DE/DX = 0.0 ! ! A41 A(18,17,20) 107.4724 -DE/DX = 0.0 ! ! A42 A(19,17,20) 107.7148 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -51.5913 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 69.2003 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -174.8626 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 72.5511 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -166.6573 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) -50.7202 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -169.2639 -DE/DX = 0.0 ! ! D8 D(21,1,2,15) -48.4723 -DE/DX = 0.0 ! ! D9 D(21,1,2,16) 67.4648 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 49.7823 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.0981 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -72.1475 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -75.7443 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 50.5715 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 162.3259 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 167.9022 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -65.782 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 45.9723 -DE/DX = 0.0 ! ! D19 D(2,1,17,18) 59.6144 -DE/DX = 0.0 ! ! D20 D(2,1,17,19) 178.7029 -DE/DX = 0.0 ! ! D21 D(2,1,17,20) -60.2471 -DE/DX = 0.0 ! ! D22 D(6,1,17,18) -175.8384 -DE/DX = 0.0 ! ! D23 D(6,1,17,19) -56.7499 -DE/DX = 0.0 ! ! D24 D(6,1,17,20) 64.3001 -DE/DX = 0.0 ! ! D25 D(21,1,17,18) -59.2353 -DE/DX = 0.0 ! ! D26 D(21,1,17,19) 59.8533 -DE/DX = 0.0 ! ! D27 D(21,1,17,20) -179.0967 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) 54.7223 -DE/DX = 0.0 ! ! D29 D(1,2,3,13) -66.8918 -DE/DX = 0.0 ! ! D30 D(1,2,3,14) 176.7248 -DE/DX = 0.0 ! ! D31 D(15,2,3,4) -65.7207 -DE/DX = 0.0 ! ! D32 D(15,2,3,13) 172.6651 -DE/DX = 0.0 ! ! D33 D(15,2,3,14) 56.2817 -DE/DX = 0.0 ! ! D34 D(16,2,3,4) 177.3702 -DE/DX = 0.0 ! ! D35 D(16,2,3,13) 55.7561 -DE/DX = 0.0 ! ! D36 D(16,2,3,14) -60.6273 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -54.425 -DE/DX = 0.0 ! ! D38 D(2,3,4,11) 65.9716 -DE/DX = 0.0 ! ! D39 D(2,3,4,12) -176.4814 -DE/DX = 0.0 ! ! D40 D(13,3,4,5) 67.561 -DE/DX = 0.0 ! ! D41 D(13,3,4,11) -172.0424 -DE/DX = 0.0 ! ! D42 D(13,3,4,12) -54.4954 -DE/DX = 0.0 ! ! D43 D(14,3,4,5) -176.1618 -DE/DX = 0.0 ! ! D44 D(14,3,4,11) -55.7653 -DE/DX = 0.0 ! ! D45 D(14,3,4,12) 61.7817 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 52.8036 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -66.202 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) 176.3727 -DE/DX = 0.0 ! ! D49 D(11,4,5,6) -68.0775 -DE/DX = 0.0 ! ! D50 D(11,4,5,9) 172.917 -DE/DX = 0.0 ! ! D51 D(11,4,5,10) 55.4917 -DE/DX = 0.0 ! ! D52 D(12,4,5,6) 175.4068 -DE/DX = 0.0 ! ! D53 D(12,4,5,9) 56.4013 -DE/DX = 0.0 ! ! D54 D(12,4,5,10) -61.024 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -51.2218 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -177.3994 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 70.8315 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 69.1853 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -56.9923 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -168.7614 -DE/DX = 0.0 ! ! D61 D(10,5,6,1) -175.492 -DE/DX = 0.0 ! ! D62 D(10,5,6,7) 58.3303 -DE/DX = 0.0 ! ! D63 D(10,5,6,8) -53.4387 -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 0.911773D+00 0.231750D+01 0.773034D+01 x 0.387184D+00 0.984124D+00 0.328268D+01 y -0.825407D+00 -0.209797D+01 -0.699809D+01 z 0.110764D-01 0.281534D-01 0.939096D-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 0.871058D+02 0.129078D+02 0.143618D+02 aniso 0.186988D+02 0.277088D+01 0.308302D+01 xx 0.822202D+02 0.121838D+02 0.135563D+02 yx -0.452987D+01 -0.671258D+00 -0.746875D+00 yy 0.977157D+02 0.144800D+02 0.161112D+02 zx 0.289402D+01 0.428849D+00 0.477159D+00 zy -0.174635D+01 -0.258782D+00 -0.287933D+00 zz 0.813815D+02 0.120595D+02 0.134180D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01367137 -0.00127426 0.03728552 6 -1.23896974 2.64662120 0.04216792 6 0.48715984 4.69639841 1.16835765 6 3.06430507 4.76586408 -0.16852794 6 4.33719714 2.15848391 -0.15060943 6 2.62291894 0.07497660 -1.18609113 1 3.54019558 -1.76882289 -1.07200280 35 2.23965585 0.54874305 -4.94881517 1 4.82029040 1.63586906 1.80400438 1 6.11436465 2.19274285 -1.20981319 1 2.81064769 5.37035691 -2.13550924 1 4.31267118 6.15398838 0.73211360 1 0.77009475 4.35455804 3.19774302 1 -0.44043674 6.54451907 1.01838406 1 -1.69867856 3.15517363 -1.91413229 1 -3.03427354 2.56667456 1.07741629 6 0.14552930 -1.17016868 2.70135335 1 -1.75369341 -1.34867431 3.50785764 1 0.98224722 -3.06480086 2.63784881 1 1.27113871 -0.02830099 4.00934323 1 -1.19529881 -1.25929879 -1.10929159 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.911773D+00 0.231750D+01 0.773034D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.911773D+00 0.231750D+01 0.773034D+01 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 0.871058D+02 0.129078D+02 0.143618D+02 aniso 0.186988D+02 0.277088D+01 0.308302D+01 xx 0.800197D+02 0.118577D+02 0.131935D+02 yx 0.130754D+01 0.193757D+00 0.215584D+00 yy 0.828277D+02 0.122738D+02 0.136564D+02 zx -0.385637D+01 -0.571455D+00 -0.635829D+00 zy 0.106561D+01 0.157907D+00 0.175695D+00 zz 0.984701D+02 0.145918D+02 0.162355D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-31G(d)\C7H13Br1\BESSELMAN\26-Jul-2 020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C7H13Br S,S-1-bromo-2-methylcyclohexane axial-axial\\0,1\C,0.00 2176858,-0.0207377903,0.0027014174\C,0.0025885921,-0.0026811832,1.5465 540841\C,1.4183290095,0.0111758267,2.1478557998\C,2.2526664824,1.17658 2545,1.5934162624\C,2.2862198992,1.1612490905,0.0584240699\C,0.8892377 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Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 26 minutes 49.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 14.9 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 12:05:14 2020.