Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/409786/Gau-1443644.inp" -scrdir="/scratch/webmo-1704971/409786/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1443647. 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 24-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- C10H11Br Wittig prod E isomer conf 2 THF ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 Br 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 C 2 B13 1 A12 3 D11 0 C 14 B14 2 A13 1 D12 0 H 15 B15 14 A14 2 D13 0 H 15 B16 14 A15 2 D14 0 H 15 B17 14 A16 2 D15 0 H 14 B18 15 A17 16 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.51014 B2 1.48935 B3 1.40221 B4 1.38488 B5 1.38719 B6 1.39052 B7 1.40082 B8 1.08214 B9 1.08362 B10 1.08127 B11 1.92216 B12 1.08097 B13 1.34063 B14 1.49805 B15 1.09529 B16 1.09506 B17 1.08898 B18 1.08672 B19 1.088 B20 1.09307 B21 1.09436 A1 116.26886 A2 120.84125 A3 120.26058 A4 121.84837 A5 118.11137 A6 117.91415 A7 119.93321 A8 119.35346 A9 120.8144 A10 118.99355 A11 119.91512 A12 123.79676 A13 128.537 A14 110.54262 A15 110.44085 A16 113.615 A17 114.19912 A18 112.17302 A19 110.78879 A20 111.45014 D1 143.60174 D2 178.99979 D3 0.60907 D4 0.27093 D5 -1.49784 D6 -179.52107 D7 179.85999 D8 179.70109 D9 179.81192 D10 177.06731 D11 -178.96486 D12 -1.30807 D13 117.5288 D14 -125.06187 D15 -3.68235 D16 -61.08612 D17 -169.32128 D18 -48.45131 D19 70.47968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 estimate D2E/DX2 ! ! R2 R(1,20) 1.088 estimate D2E/DX2 ! ! R3 R(1,21) 1.0931 estimate D2E/DX2 ! ! R4 R(1,22) 1.0944 estimate D2E/DX2 ! ! R5 R(2,3) 1.4893 estimate D2E/DX2 ! ! R6 R(2,14) 1.3406 estimate D2E/DX2 ! ! R7 R(3,4) 1.4022 estimate D2E/DX2 ! ! R8 R(3,8) 1.4008 estimate D2E/DX2 ! ! R9 R(4,5) 1.3849 estimate D2E/DX2 ! ! R10 R(4,13) 1.081 estimate D2E/DX2 ! ! R11 R(5,6) 1.3872 estimate D2E/DX2 ! ! R12 R(5,12) 1.9222 estimate D2E/DX2 ! ! R13 R(6,7) 1.3905 estimate D2E/DX2 ! ! R14 R(6,11) 1.0813 estimate D2E/DX2 ! ! R15 R(7,8) 1.3892 estimate D2E/DX2 ! ! R16 R(7,10) 1.0836 estimate D2E/DX2 ! ! R17 R(8,9) 1.0821 estimate D2E/DX2 ! ! R18 R(14,15) 1.4981 estimate D2E/DX2 ! ! R19 R(14,19) 1.0867 estimate D2E/DX2 ! ! R20 R(15,16) 1.0953 estimate D2E/DX2 ! ! R21 R(15,17) 1.0951 estimate D2E/DX2 ! ! R22 R(15,18) 1.089 estimate D2E/DX2 ! ! A1 A(2,1,20) 112.173 estimate D2E/DX2 ! ! A2 A(2,1,21) 110.7888 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.4501 estimate D2E/DX2 ! ! A4 A(20,1,21) 108.0751 estimate D2E/DX2 ! ! A5 A(20,1,22) 107.1893 estimate D2E/DX2 ! ! A6 A(21,1,22) 106.9264 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.2689 estimate D2E/DX2 ! ! A8 A(1,2,14) 123.7968 estimate D2E/DX2 ! ! A9 A(3,2,14) 119.9263 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.8412 estimate D2E/DX2 ! ! A11 A(2,3,8) 121.2427 estimate D2E/DX2 ! ! A12 A(4,3,8) 117.9141 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.2606 estimate D2E/DX2 ! ! A14 A(3,4,13) 119.9151 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.8088 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.8484 estimate D2E/DX2 ! ! A17 A(4,5,12) 118.9936 estimate D2E/DX2 ! ! A18 A(6,5,12) 119.1534 estimate D2E/DX2 ! ! A19 A(5,6,7) 118.1114 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.8144 estimate D2E/DX2 ! ! A21 A(7,6,11) 121.0717 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.8357 estimate D2E/DX2 ! ! A23 A(6,7,10) 119.3535 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.8108 estimate D2E/DX2 ! ! A25 A(3,8,7) 121.0113 estimate D2E/DX2 ! ! A26 A(3,8,9) 119.9332 estimate D2E/DX2 ! ! A27 A(7,8,9) 119.0469 estimate D2E/DX2 ! ! A28 A(2,14,15) 128.537 estimate D2E/DX2 ! ! A29 A(2,14,19) 117.2504 estimate D2E/DX2 ! ! A30 A(15,14,19) 114.1991 estimate D2E/DX2 ! ! A31 A(14,15,16) 110.5426 estimate D2E/DX2 ! ! A32 A(14,15,17) 110.4408 estimate D2E/DX2 ! ! A33 A(14,15,18) 113.615 estimate D2E/DX2 ! ! A34 A(16,15,17) 106.3425 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.7003 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.888 estimate D2E/DX2 ! ! D1 D(20,1,2,3) -169.3213 estimate D2E/DX2 ! ! D2 D(20,1,2,14) 11.7139 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -48.4513 estimate D2E/DX2 ! ! D4 D(21,1,2,14) 132.5838 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 70.4797 estimate D2E/DX2 ! ! D6 D(22,1,2,14) -108.4852 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 143.6017 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -35.8839 estimate D2E/DX2 ! ! D9 D(14,2,3,4) -37.3908 estimate D2E/DX2 ! ! D10 D(14,2,3,8) 143.1235 estimate D2E/DX2 ! ! D11 D(1,2,14,15) -1.3081 estimate D2E/DX2 ! ! D12 D(1,2,14,19) 177.2708 estimate D2E/DX2 ! ! D13 D(3,2,14,15) 179.763 estimate D2E/DX2 ! ! D14 D(3,2,14,19) -1.6581 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 178.9998 estimate D2E/DX2 ! ! D16 D(2,3,4,13) -2.4351 estimate D2E/DX2 ! ! D17 D(8,3,4,5) -1.4978 estimate D2E/DX2 ! ! D18 D(8,3,4,13) 177.0673 estimate D2E/DX2 ! ! D19 D(2,3,8,7) -178.9431 estimate D2E/DX2 ! ! D20 D(2,3,8,9) -0.0208 estimate D2E/DX2 ! ! D21 D(4,3,8,7) 1.5566 estimate D2E/DX2 ! ! D22 D(4,3,8,9) -179.5211 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.6091 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.8119 estimate D2E/DX2 ! ! D25 D(13,4,5,6) -177.9576 estimate D2E/DX2 ! ! D26 D(13,4,5,12) 1.2452 estimate D2E/DX2 ! ! D27 D(4,5,6,7) 0.2709 estimate D2E/DX2 ! ! D28 D(4,5,6,11) 179.7011 estimate D2E/DX2 ! ! D29 D(12,5,6,7) -178.9307 estimate D2E/DX2 ! ! D30 D(12,5,6,11) 0.4995 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -0.2208 estimate D2E/DX2 ! ! D32 D(5,6,7,10) 179.86 estimate D2E/DX2 ! ! D33 D(11,6,7,8) -179.6494 estimate D2E/DX2 ! ! D34 D(11,6,7,10) 0.4314 estimate D2E/DX2 ! ! D35 D(6,7,8,3) -0.713 estimate D2E/DX2 ! ! D36 D(6,7,8,9) -179.6447 estimate D2E/DX2 ! ! D37 D(10,7,8,3) 179.2058 estimate D2E/DX2 ! ! D38 D(10,7,8,9) 0.2741 estimate D2E/DX2 ! ! D39 D(2,14,15,16) 117.5288 estimate D2E/DX2 ! ! D40 D(2,14,15,17) -125.0619 estimate D2E/DX2 ! ! D41 D(2,14,15,18) -3.6823 estimate D2E/DX2 ! ! D42 D(19,14,15,16) -61.0861 estimate D2E/DX2 ! ! D43 D(19,14,15,17) 56.3232 estimate D2E/DX2 ! ! D44 D(19,14,15,18) 177.7027 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= 112 maximum allowed number of steps= 132. 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 1.510136 3 6 0 1.335539 0.000000 2.169297 4 6 0 1.551272 0.714404 3.356432 5 6 0 2.792409 0.689324 3.970304 6 6 0 3.858125 -0.021379 3.437916 7 6 0 3.654417 -0.716572 2.251010 8 6 0 2.416523 -0.702007 1.620712 9 1 0 2.288553 -1.257986 0.701184 10 1 0 4.473814 -1.276637 1.816109 11 1 0 4.821556 -0.025509 3.928772 12 35 0 3.049323 1.686324 5.593474 13 1 0 0.752980 1.305880 3.782329 14 6 0 -1.113899 -0.020127 2.255857 15 6 0 -2.541384 -0.019165 1.801494 16 1 0 -3.046500 -0.937603 2.119296 17 1 0 -3.089070 0.809204 2.263013 18 1 0 -2.655452 0.064805 0.721766 19 1 0 -0.989804 -0.063893 3.334585 20 1 0 -0.990095 0.186699 -0.410618 21 1 0 0.677783 0.764784 -0.387955 22 1 0 0.340343 -0.960017 -0.400198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510136 0.000000 3 C 2.547453 1.489348 0.000000 4 C 3.765960 2.515080 1.402214 0.000000 5 C 4.902656 3.784858 2.416871 1.384879 0.000000 6 C 5.167674 4.312995 2.823702 2.422723 1.387187 7 C 4.351469 3.796990 2.428445 2.773602 2.382347 8 C 2.993176 2.518854 1.400816 2.401583 2.756388 9 H 2.704009 2.733936 2.155486 3.388842 3.838364 10 H 4.994304 4.662450 3.406364 3.857213 3.366405 11 H 6.219590 5.394243 3.904960 3.401441 2.151778 12 Br 6.590069 5.368027 4.183985 2.862366 1.922158 13 H 4.071648 2.726750 2.155590 1.080973 2.138866 14 C 2.515962 1.340625 2.451050 2.975557 4.324569 15 C 3.115185 2.558103 3.894378 4.439120 5.801297 16 H 3.827751 3.245202 4.481503 5.039756 6.337664 17 H 3.913872 3.280852 4.498973 4.768368 6.125440 18 H 2.752557 2.770768 4.245887 5.005994 6.373557 19 H 3.478973 2.076634 2.601768 2.657685 3.908531 20 H 1.088003 2.168971 3.478417 4.574678 5.809685 21 H 1.093066 2.155698 2.749014 3.845251 4.844767 22 H 1.094361 2.164912 2.917937 4.287459 5.275817 6 7 8 9 10 6 C 0.000000 7 C 1.390516 0.000000 8 C 2.417374 1.389197 0.000000 9 H 3.388577 2.135573 1.082138 0.000000 10 H 2.141261 1.083616 2.144954 2.453319 0.000000 11 H 1.081275 2.157468 3.401319 4.283973 2.479836 12 Br 2.866503 4.160783 4.678396 5.760402 5.007674 13 H 3.394432 3.854035 3.386971 4.292418 4.937613 14 C 5.110606 4.818910 3.651335 3.940302 5.744104 15 C 6.605422 6.251111 5.007973 5.106236 7.127023 16 H 7.088870 6.705855 5.490784 5.529600 7.534056 17 H 7.094631 6.913953 5.745247 5.969206 7.857969 18 H 7.057733 6.539387 5.207786 5.117948 7.336450 19 H 4.849217 4.813409 3.866214 4.371302 5.798934 20 H 6.193524 5.428779 4.064621 3.751366 6.078977 21 H 5.036856 4.244867 3.034705 2.805780 4.840987 22 H 5.290270 4.251030 2.908809 2.257731 4.700835 11 12 13 14 15 11 H 0.000000 12 Br 2.973620 0.000000 13 H 4.283381 2.949267 0.000000 14 C 6.166709 5.602150 2.752026 0.000000 15 C 7.664087 6.967339 4.065992 1.498052 0.000000 16 H 8.124803 7.490926 4.715395 2.143679 1.095293 17 H 8.127085 7.038550 4.161293 2.142229 1.095060 18 H 8.136258 7.675111 4.746022 2.176473 1.088979 19 H 5.841784 4.947766 2.261427 1.086724 2.181690 20 H 7.256074 7.390188 4.676716 2.677347 2.709671 21 H 6.035690 6.500072 4.205914 3.288761 3.971309 22 H 6.300362 7.089838 4.774735 3.170622 3.746599 16 17 18 19 20 16 H 0.000000 17 H 1.753226 0.000000 18 H 1.763754 1.765672 0.000000 19 H 2.543678 2.513461 3.101253 0.000000 20 H 3.448669 3.455649 2.017565 3.753577 0.000000 21 H 4.801532 4.606386 3.582165 4.162314 1.765364 22 H 4.221263 4.688680 3.359145 4.064595 1.756454 21 22 21 H 0.000000 22 H 1.757542 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.545561 0.843149 0.819544 2 6 0 -2.513720 -0.009285 0.120137 3 6 0 -1.151066 0.577912 -0.008440 4 6 0 -0.008266 -0.227835 0.096362 5 6 0 1.252490 0.327322 -0.045709 6 6 0 1.433335 1.682402 -0.280957 7 6 0 0.303861 2.488842 -0.367438 8 6 0 -0.968615 1.949563 -0.226545 9 1 0 -1.827748 2.602849 -0.304839 10 1 0 0.421926 3.550695 -0.548415 11 1 0 2.425749 2.099009 -0.384438 12 35 0 2.794254 -0.809926 0.110249 13 1 0 -0.109963 -1.282223 0.311829 14 6 0 -2.770247 -1.222119 -0.390258 15 6 0 -4.055524 -1.991353 -0.367855 16 1 0 -4.420339 -2.159967 -1.386750 17 1 0 -3.900588 -2.982206 0.071874 18 1 0 -4.849532 -1.497961 0.190707 19 1 0 -1.959702 -1.724098 -0.911798 20 1 0 -4.454265 0.287835 1.042331 21 1 0 -3.150376 1.237885 1.759121 22 1 0 -3.834189 1.704009 0.208611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4181953 0.3788008 0.3075368 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.8342209987 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.14D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2961.93247454 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.81625 -62.47047 -56.29030 -56.28642 -56.28633 Alpha occ. eigenvalues -- -10.23357 -10.19633 -10.18780 -10.18724 -10.18664 Alpha occ. eigenvalues -- -10.18610 -10.18207 -10.17650 -10.17237 -10.17231 Alpha occ. eigenvalues -- -8.68889 -6.51988 -6.50748 -6.50723 -2.63027 Alpha occ. eigenvalues -- -2.62663 -2.62651 -2.61659 -2.61657 -0.88524 Alpha occ. eigenvalues -- -0.83110 -0.80207 -0.76260 -0.74043 -0.72275 Alpha occ. eigenvalues -- -0.67417 -0.62515 -0.59912 -0.53940 -0.52326 Alpha occ. eigenvalues -- -0.48515 -0.47748 -0.44950 -0.43746 -0.42651 Alpha occ. eigenvalues -- -0.42200 -0.41186 -0.40210 -0.39209 -0.38924 Alpha occ. eigenvalues -- -0.36794 -0.35767 -0.34386 -0.31942 -0.29203 Alpha occ. eigenvalues -- -0.28603 -0.25250 -0.23473 Alpha virt. eigenvalues -- -0.04117 -0.02711 -0.01577 -0.00239 0.00852 Alpha virt. eigenvalues -- 0.01326 0.02187 0.02817 0.03242 0.03936 Alpha virt. eigenvalues -- 0.04313 0.05030 0.05197 0.05655 0.05855 Alpha virt. eigenvalues -- 0.07107 0.07311 0.07880 0.08647 0.09307 Alpha virt. eigenvalues -- 0.09547 0.09942 0.10356 0.11231 0.11390 Alpha virt. eigenvalues -- 0.12642 0.13227 0.13588 0.13774 0.14480 Alpha virt. eigenvalues -- 0.14986 0.15526 0.15945 0.16598 0.17118 Alpha virt. eigenvalues -- 0.18026 0.18150 0.18934 0.19366 0.19434 Alpha virt. eigenvalues -- 0.19699 0.20164 0.20715 0.20898 0.21819 Alpha virt. eigenvalues -- 0.21935 0.22482 0.22797 0.23372 0.24075 Alpha virt. eigenvalues -- 0.24581 0.24749 0.25071 0.25707 0.26329 Alpha virt. eigenvalues -- 0.26857 0.27383 0.27894 0.28506 0.29338 Alpha virt. eigenvalues -- 0.30218 0.30513 0.31185 0.32770 0.33386 Alpha virt. eigenvalues -- 0.34370 0.36744 0.37364 0.38003 0.40536 Alpha virt. eigenvalues -- 0.40719 0.41930 0.43101 0.43656 0.44867 Alpha virt. eigenvalues -- 0.45127 0.45858 0.46654 0.47065 0.48222 Alpha virt. eigenvalues -- 0.49113 0.50458 0.50728 0.52368 0.52633 Alpha virt. eigenvalues -- 0.53963 0.54484 0.56589 0.56704 0.57248 Alpha virt. eigenvalues -- 0.58126 0.58558 0.59438 0.59975 0.60333 Alpha virt. eigenvalues -- 0.61375 0.61824 0.62445 0.62588 0.63623 Alpha virt. eigenvalues -- 0.64144 0.64986 0.65154 0.65997 0.67213 Alpha virt. eigenvalues -- 0.67686 0.68484 0.69517 0.69728 0.70316 Alpha virt. eigenvalues -- 0.71617 0.71981 0.73773 0.74216 0.75027 Alpha virt. eigenvalues -- 0.77175 0.77767 0.78309 0.79576 0.79709 Alpha virt. eigenvalues -- 0.80566 0.81237 0.82969 0.83570 0.84712 Alpha virt. eigenvalues -- 0.85829 0.86235 0.88256 0.88962 0.89839 Alpha virt. eigenvalues -- 0.90586 0.93550 0.94885 0.96665 0.97171 Alpha virt. eigenvalues -- 0.99130 1.01075 1.01489 1.04916 1.07064 Alpha virt. eigenvalues -- 1.08153 1.09785 1.10569 1.11741 1.14197 Alpha virt. eigenvalues -- 1.14873 1.16175 1.17751 1.18981 1.21699 Alpha virt. eigenvalues -- 1.22781 1.23739 1.26042 1.26845 1.29153 Alpha virt. eigenvalues -- 1.29581 1.30867 1.31301 1.31793 1.34431 Alpha virt. eigenvalues -- 1.35461 1.36936 1.37541 1.39719 1.41540 Alpha virt. eigenvalues -- 1.43880 1.46505 1.47743 1.49885 1.50716 Alpha virt. eigenvalues -- 1.52817 1.53723 1.54689 1.58258 1.61136 Alpha virt. eigenvalues -- 1.62718 1.64891 1.69697 1.71567 1.73855 Alpha virt. eigenvalues -- 1.74302 1.77222 1.78985 1.81053 1.83774 Alpha virt. eigenvalues -- 1.85374 1.85859 1.86351 1.89642 1.90882 Alpha virt. eigenvalues -- 1.92426 1.94576 1.96698 1.98136 1.99893 Alpha virt. eigenvalues -- 2.03081 2.06384 2.13830 2.15179 2.18309 Alpha virt. eigenvalues -- 2.19013 2.20155 2.22746 2.23968 2.26070 Alpha virt. eigenvalues -- 2.27518 2.28008 2.30766 2.33414 2.34046 Alpha virt. eigenvalues -- 2.37247 2.40839 2.43269 2.46154 2.48746 Alpha virt. eigenvalues -- 2.51592 2.55714 2.56599 2.61879 2.64287 Alpha virt. eigenvalues -- 2.64531 2.67154 2.68982 2.71398 2.72766 Alpha virt. eigenvalues -- 2.75174 2.77335 2.78500 2.80587 2.80946 Alpha virt. eigenvalues -- 2.84215 2.84603 2.86423 2.87171 2.89776 Alpha virt. eigenvalues -- 2.92725 2.94558 2.99758 3.02037 3.03972 Alpha virt. eigenvalues -- 3.08541 3.09456 3.11166 3.13182 3.14987 Alpha virt. eigenvalues -- 3.16950 3.19119 3.19625 3.21393 3.23868 Alpha virt. eigenvalues -- 3.25371 3.26540 3.28034 3.29293 3.30577 Alpha virt. eigenvalues -- 3.31896 3.35329 3.35810 3.37504 3.38134 Alpha virt. eigenvalues -- 3.41684 3.43090 3.43827 3.47085 3.48203 Alpha virt. eigenvalues -- 3.49342 3.51218 3.51779 3.53318 3.54516 Alpha virt. eigenvalues -- 3.55513 3.57614 3.57868 3.58293 3.59743 Alpha virt. eigenvalues -- 3.61527 3.63017 3.64091 3.66204 3.68761 Alpha virt. eigenvalues -- 3.70740 3.73103 3.75809 3.76222 3.78573 Alpha virt. eigenvalues -- 3.80063 3.81898 3.85996 3.88789 3.89215 Alpha virt. eigenvalues -- 3.92121 3.92961 3.94489 3.98424 3.99429 Alpha virt. eigenvalues -- 4.02325 4.10058 4.14103 4.16071 4.20925 Alpha virt. eigenvalues -- 4.23848 4.26174 4.30550 4.38114 4.47344 Alpha virt. eigenvalues -- 4.47779 4.57778 4.66758 4.77495 4.81728 Alpha virt. eigenvalues -- 5.03789 5.27469 6.20815 6.25277 6.25652 Alpha virt. eigenvalues -- 6.41600 6.43413 6.98760 7.57235 7.69989 Alpha virt. eigenvalues -- 7.87628 23.63051 23.81149 23.96617 23.98906 Alpha virt. eigenvalues -- 24.00916 24.04197 24.09239 24.12444 24.15910 Alpha virt. eigenvalues -- 24.29586 48.12274 289.78021 289.91036 290.10595 Alpha virt. eigenvalues -- 1020.96299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.839761 0.506600 -0.357290 0.318870 -0.006472 0.019187 2 C 0.506600 8.699133 -2.978919 0.578057 -0.783352 0.397598 3 C -0.357290 -2.978919 9.183316 -0.787568 0.515807 -0.607610 4 C 0.318870 0.578057 -0.787568 9.436809 -1.146319 -0.423608 5 C -0.006472 -0.783352 0.515807 -1.146319 7.505679 0.038555 6 C 0.019187 0.397598 -0.607610 -0.423608 0.038555 6.677825 7 C -0.016709 -0.131005 0.103982 -0.675430 0.426119 -0.037030 8 C -0.317725 0.103975 -0.299749 -1.214574 -0.727459 -0.104270 9 H -0.005645 0.042971 -0.110378 0.019571 -0.007734 0.028792 10 H 0.000896 0.000605 0.027799 0.002751 0.017849 -0.056438 11 H -0.000001 -0.002248 -0.006953 0.000553 -0.099331 0.467098 12 Br 0.000875 0.006630 0.027957 0.123601 -0.155123 0.076183 13 H -0.001221 -0.019066 -0.077087 0.490352 -0.070937 -0.004008 14 C -0.369531 -0.782591 0.298494 0.155815 -0.030374 -0.011227 15 C -0.101872 0.275761 -0.258866 -0.088125 -0.044671 0.002578 16 H 0.002390 -0.030968 0.005714 0.000299 -0.001470 -0.000106 17 H -0.006483 -0.030551 0.011519 -0.004933 0.000623 0.000113 18 H -0.000853 0.033025 -0.013041 0.004911 0.000538 -0.000096 19 H -0.003274 -0.069047 -0.074474 0.070108 0.006665 0.000530 20 H 0.392857 -0.083801 0.092269 -0.003270 0.002658 -0.000347 21 H 0.406645 -0.021611 -0.063062 -0.034181 -0.007775 0.004878 22 H 0.400278 -0.024624 -0.020100 0.004118 -0.000044 -0.003166 7 8 9 10 11 12 1 C -0.016709 -0.317725 -0.005645 0.000896 -0.000001 0.000875 2 C -0.131005 0.103975 0.042971 0.000605 -0.002248 0.006630 3 C 0.103982 -0.299749 -0.110378 0.027799 -0.006953 0.027957 4 C -0.675430 -1.214574 0.019571 0.002751 0.000553 0.123601 5 C 0.426119 -0.727459 -0.007734 0.017849 -0.099331 -0.155123 6 C -0.037030 -0.104270 0.028792 -0.056438 0.467098 0.076183 7 C 6.091888 0.062241 -0.021955 0.415972 -0.060965 0.044654 8 C 0.062241 8.322866 0.384991 -0.072901 0.039869 -0.001355 9 H -0.021955 0.384991 0.594833 -0.006320 -0.000422 -0.000195 10 H 0.415972 -0.072901 -0.006320 0.586782 -0.005582 -0.000330 11 H -0.060965 0.039869 -0.000422 -0.005582 0.560364 -0.005490 12 Br 0.044654 -0.001355 -0.000195 -0.000330 -0.005490 34.956440 13 H -0.007792 0.011660 -0.000468 0.000074 0.000013 -0.004890 14 C -0.096083 0.228280 -0.003095 -0.000329 -0.000146 0.001737 15 C 0.005320 0.089586 0.000727 -0.000012 -0.000021 0.000103 16 H 0.000098 -0.000522 -0.000007 0.000000 0.000000 0.000039 17 H -0.000246 0.002215 0.000003 -0.000000 -0.000000 -0.000051 18 H 0.000309 -0.002793 0.000003 -0.000000 0.000000 0.000008 19 H -0.001801 -0.034116 0.000142 0.000003 -0.000002 0.000470 20 H 0.001398 -0.002125 -0.000077 -0.000002 -0.000000 -0.000022 21 H -0.007874 0.079273 0.000179 0.000009 -0.000001 -0.000154 22 H 0.010102 -0.030092 0.001317 0.000026 0.000001 0.000060 13 14 15 16 17 18 1 C -0.001221 -0.369531 -0.101872 0.002390 -0.006483 -0.000853 2 C -0.019066 -0.782591 0.275761 -0.030968 -0.030551 0.033025 3 C -0.077087 0.298494 -0.258866 0.005714 0.011519 -0.013041 4 C 0.490352 0.155815 -0.088125 0.000299 -0.004933 0.004911 5 C -0.070937 -0.030374 -0.044671 -0.001470 0.000623 0.000538 6 C -0.004008 -0.011227 0.002578 -0.000106 0.000113 -0.000096 7 C -0.007792 -0.096083 0.005320 0.000098 -0.000246 0.000309 8 C 0.011660 0.228280 0.089586 -0.000522 0.002215 -0.002793 9 H -0.000468 -0.003095 0.000727 -0.000007 0.000003 0.000003 10 H 0.000074 -0.000329 -0.000012 0.000000 -0.000000 -0.000000 11 H 0.000013 -0.000146 -0.000021 0.000000 -0.000000 0.000000 12 Br -0.004890 0.001737 0.000103 0.000039 -0.000051 0.000008 13 H 0.549074 0.017509 -0.003989 0.000086 -0.000122 -0.000022 14 C 0.017509 6.524018 -0.080544 -0.038364 0.014926 -0.083157 15 C -0.003989 -0.080544 5.645167 0.428044 0.376583 0.421590 16 H 0.000086 -0.038364 0.428044 0.571561 -0.036762 -0.029535 17 H -0.000122 0.014926 0.376583 -0.036762 0.575248 -0.027650 18 H -0.000022 -0.083157 0.421590 -0.029535 -0.027650 0.577641 19 H 0.002132 0.461333 -0.046746 -0.002793 -0.003580 0.007242 20 H -0.000072 0.004064 -0.040236 -0.000274 0.000476 0.007381 21 H -0.000119 0.002505 0.002875 -0.000170 0.000181 0.000056 22 H 0.000102 0.005056 0.015853 0.000483 -0.000226 -0.000245 19 20 21 22 1 C -0.003274 0.392857 0.406645 0.400278 2 C -0.069047 -0.083801 -0.021611 -0.024624 3 C -0.074474 0.092269 -0.063062 -0.020100 4 C 0.070108 -0.003270 -0.034181 0.004118 5 C 0.006665 0.002658 -0.007775 -0.000044 6 C 0.000530 -0.000347 0.004878 -0.003166 7 C -0.001801 0.001398 -0.007874 0.010102 8 C -0.034116 -0.002125 0.079273 -0.030092 9 H 0.000142 -0.000077 0.000179 0.001317 10 H 0.000003 -0.000002 0.000009 0.000026 11 H -0.000002 -0.000000 -0.000001 0.000001 12 Br 0.000470 -0.000022 -0.000154 0.000060 13 H 0.002132 -0.000072 -0.000119 0.000102 14 C 0.461333 0.004064 0.002505 0.005056 15 C -0.046746 -0.040236 0.002875 0.015853 16 H -0.002793 -0.000274 -0.000170 0.000483 17 H -0.003580 0.000476 0.000181 -0.000226 18 H 0.007242 0.007381 0.000056 -0.000245 19 H 0.600600 0.000163 -0.000353 -0.000466 20 H 0.000163 0.568874 -0.023169 -0.027362 21 H -0.000353 -0.023169 0.563951 -0.040317 22 H -0.000466 -0.027362 -0.040317 0.577698 Mulliken charges: 1 1 C -0.701283 2 C 0.313431 3 C 1.388240 4 C -0.827806 5 C 0.566568 6 C -0.465432 7 C -0.105191 8 C -0.517276 9 H 0.082766 10 H 0.089149 11 H 0.113264 12 Br -0.071149 13 H 0.118792 14 C -0.218295 15 C -0.599105 16 H 0.132257 17 H 0.128717 18 H 0.104688 19 H 0.087265 20 H 0.110617 21 H 0.138235 22 H 0.131548 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.320883 2 C 0.313431 3 C 1.388240 4 C -0.709014 5 C 0.566568 6 C -0.352168 7 C -0.016042 8 C -0.434510 12 Br -0.071149 14 C -0.131031 15 C -0.233443 Electronic spatial extent (au): = 3340.6229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3023 Y= 0.7916 Z= -0.1019 Tot= 2.4367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.4384 YY= -72.9329 ZZ= -82.4489 XY= 2.4032 XZ= -0.8493 YZ= -0.3258 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5017 YY= 4.0072 ZZ= -5.5088 XY= 2.4032 XZ= -0.8493 YZ= -0.3258 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.3884 YYY= -16.2983 ZZZ= 5.5954 XYY= 27.3478 XXY= -8.6634 XXZ= 2.5152 XZZ= 28.3049 YZZ= -12.6289 YYZ= -3.9334 XYZ= -3.4642 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2920.2781 YYYY= -924.2315 ZZZZ= -173.5481 XXXY= -65.2045 XXXZ= 0.3588 YYYX= -62.6070 YYYZ= -18.7287 ZZZX= 10.5479 ZZZY= 4.5323 XXYY= -629.3749 XXZZ= -539.1320 YYZZ= -201.6744 XXYZ= -0.6881 YYXZ= 6.8319 ZZXY= -22.0956 N-N= 7.908342209987D+02 E-N=-8.633700418879D+03 KE= 2.957350092912D+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 -0.000003405 -0.000003885 -0.000003539 2 6 0.000006926 0.000004091 0.000008256 3 6 -0.000005322 -0.000001451 -0.000006784 4 6 0.000001787 0.000002851 0.000006211 5 6 0.000000150 -0.000000880 -0.000001813 6 6 -0.000000398 0.000002132 -0.000000076 7 6 -0.000000970 -0.000000201 -0.000001269 8 6 0.000003668 -0.000001677 0.000002322 9 1 -0.000001049 0.000000110 -0.000000281 10 1 0.000000219 0.000000690 -0.000000338 11 1 0.000000369 0.000000334 -0.000000177 12 35 0.000000100 0.000000481 0.000000011 13 1 -0.000001533 -0.000000804 -0.000002147 14 6 -0.000007111 -0.000002408 -0.000010196 15 6 0.000003923 -0.000001067 -0.000003538 16 1 0.000001641 0.000001442 0.000001989 17 1 0.000000864 -0.000001609 0.000001025 18 1 -0.000001010 -0.000000798 0.000005783 19 1 0.000000256 0.000000085 0.000002840 20 1 -0.000000163 0.000001683 0.000001288 21 1 0.000000015 -0.000000101 -0.000000725 22 1 0.000001042 0.000000981 0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010196 RMS 0.000003004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008007 RMS 0.000001792 Search for a local minimum. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00632 0.00792 0.00907 0.01393 0.01651 Eigenvalues --- 0.01709 0.02092 0.02150 0.02177 0.02209 Eigenvalues --- 0.02223 0.02238 0.02252 0.02274 0.02874 Eigenvalues --- 0.06905 0.06978 0.07151 0.07370 0.15995 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17210 0.21999 0.22001 0.23467 0.23501 Eigenvalues --- 0.24996 0.24998 0.24998 0.24999 0.31337 Eigenvalues --- 0.32583 0.33521 0.34208 0.34234 0.34314 Eigenvalues --- 0.34461 0.34931 0.35044 0.35194 0.35561 Eigenvalues --- 0.35737 0.35841 0.35877 0.42176 0.42673 Eigenvalues --- 0.45954 0.46644 0.47544 0.47973 0.57065 RFO step: Lambda= 0.00000000D+00 EMin= 6.31872109D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85374 0.00000 0.00000 0.00001 0.00001 2.85375 R2 2.05603 -0.00000 0.00000 -0.00000 -0.00000 2.05603 R3 2.06559 0.00000 0.00000 0.00000 0.00000 2.06560 R4 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06804 R5 2.81446 -0.00000 0.00000 -0.00001 -0.00001 2.81445 R6 2.53341 -0.00000 0.00000 -0.00000 -0.00000 2.53341 R7 2.64980 0.00000 0.00000 0.00001 0.00001 2.64981 R8 2.64716 0.00000 0.00000 0.00000 0.00000 2.64716 R9 2.61704 -0.00000 0.00000 -0.00000 -0.00000 2.61704 R10 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R11 2.62140 -0.00000 0.00000 -0.00000 -0.00000 2.62140 R12 3.63235 0.00000 0.00000 0.00000 0.00000 3.63235 R13 2.62770 0.00000 0.00000 0.00000 0.00000 2.62770 R14 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R15 2.62520 -0.00000 0.00000 -0.00000 -0.00000 2.62520 R16 2.04774 -0.00000 0.00000 -0.00000 -0.00000 2.04774 R17 2.04494 0.00000 0.00000 0.00000 0.00000 2.04494 R18 2.83091 -0.00001 0.00000 -0.00002 -0.00002 2.83089 R19 2.05361 0.00000 0.00000 0.00001 0.00001 2.05362 R20 2.06980 -0.00000 0.00000 -0.00001 -0.00001 2.06980 R21 2.06936 -0.00000 0.00000 -0.00000 -0.00000 2.06936 R22 2.05787 -0.00001 0.00000 -0.00002 -0.00002 2.05786 A1 1.95779 -0.00000 0.00000 -0.00001 -0.00001 1.95778 A2 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A3 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A4 1.88627 -0.00000 0.00000 -0.00001 -0.00001 1.88626 A5 1.87081 0.00000 0.00000 0.00002 0.00002 1.87083 A6 1.86622 -0.00000 0.00000 -0.00001 -0.00001 1.86621 A7 2.02927 0.00000 0.00000 0.00002 0.00002 2.02929 A8 2.16066 -0.00000 0.00000 -0.00001 -0.00001 2.16066 A9 2.09311 -0.00000 0.00000 -0.00001 -0.00001 2.09310 A10 2.10908 -0.00000 0.00000 -0.00001 -0.00001 2.10906 A11 2.11608 0.00000 0.00000 0.00001 0.00001 2.11610 A12 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 A13 2.09894 -0.00000 0.00000 -0.00000 -0.00000 2.09894 A14 2.09291 -0.00000 0.00000 -0.00002 -0.00002 2.09290 A15 2.09106 0.00000 0.00000 0.00002 0.00002 2.09108 A16 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A17 2.07683 -0.00000 0.00000 -0.00000 -0.00000 2.07683 A18 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A19 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 A20 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A21 2.11310 -0.00000 0.00000 -0.00000 -0.00000 2.11310 A22 2.10898 -0.00000 0.00000 -0.00000 -0.00000 2.10898 A23 2.08311 -0.00000 0.00000 -0.00000 -0.00000 2.08311 A24 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A25 2.11205 -0.00000 0.00000 0.00000 0.00000 2.11205 A26 2.09323 -0.00000 0.00000 -0.00001 -0.00001 2.09322 A27 2.07776 0.00000 0.00000 0.00001 0.00001 2.07777 A28 2.24339 0.00001 0.00000 0.00004 0.00004 2.24343 A29 2.04641 -0.00000 0.00000 -0.00002 -0.00002 2.04639 A30 1.99315 -0.00000 0.00000 -0.00002 -0.00002 1.99313 A31 1.92933 -0.00000 0.00000 -0.00002 -0.00002 1.92932 A32 1.92756 -0.00000 0.00000 -0.00001 -0.00001 1.92754 A33 1.98296 0.00000 0.00000 0.00003 0.00003 1.98298 A34 1.85603 0.00000 0.00000 -0.00001 -0.00001 1.85602 A35 1.87973 0.00000 0.00000 0.00001 0.00001 1.87974 A36 1.88300 -0.00000 0.00000 0.00000 0.00000 1.88300 D1 -2.95521 0.00000 0.00000 0.00003 0.00003 -2.95519 D2 0.20445 0.00000 0.00000 0.00007 0.00007 0.20452 D3 -0.84563 -0.00000 0.00000 0.00001 0.00001 -0.84562 D4 2.31402 0.00000 0.00000 0.00006 0.00006 2.31409 D5 1.23010 -0.00000 0.00000 0.00001 0.00001 1.23011 D6 -1.89342 -0.00000 0.00000 0.00005 0.00005 -1.89337 D7 2.50632 0.00000 0.00000 0.00001 0.00001 2.50633 D8 -0.62629 -0.00000 0.00000 -0.00003 -0.00003 -0.62633 D9 -0.65259 -0.00000 0.00000 -0.00003 -0.00003 -0.65263 D10 2.49798 -0.00000 0.00000 -0.00008 -0.00008 2.49790 D11 -0.02283 0.00000 0.00000 -0.00001 -0.00001 -0.02284 D12 3.09396 0.00000 0.00000 -0.00000 -0.00000 3.09396 D13 3.13746 0.00000 0.00000 0.00004 0.00004 3.13750 D14 -0.02894 0.00000 0.00000 0.00005 0.00005 -0.02889 D15 3.12414 -0.00000 0.00000 -0.00002 -0.00002 3.12412 D16 -0.04250 -0.00000 0.00000 -0.00002 -0.00002 -0.04252 D17 -0.02614 0.00000 0.00000 0.00003 0.00003 -0.02612 D18 3.09041 0.00000 0.00000 0.00003 0.00003 3.09043 D19 -3.12315 0.00000 0.00000 0.00001 0.00001 -3.12314 D20 -0.00036 0.00000 0.00000 0.00002 0.00002 -0.00034 D21 0.02717 -0.00000 0.00000 -0.00003 -0.00003 0.02713 D22 -3.13323 -0.00000 0.00000 -0.00002 -0.00002 -3.13326 D23 0.01063 0.00000 0.00000 -0.00000 -0.00000 0.01063 D24 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D25 -3.10595 0.00000 0.00000 -0.00000 -0.00000 -3.10595 D26 0.02173 0.00000 0.00000 0.00000 0.00000 0.02174 D27 0.00473 -0.00000 0.00000 -0.00002 -0.00002 0.00471 D28 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D29 -3.12293 -0.00000 0.00000 -0.00002 -0.00002 -3.12295 D30 0.00872 0.00000 0.00000 -0.00000 -0.00000 0.00872 D31 -0.00385 0.00000 0.00000 0.00001 0.00001 -0.00384 D32 3.13915 0.00000 0.00000 0.00001 0.00001 3.13916 D33 -3.13547 -0.00000 0.00000 -0.00001 -0.00001 -3.13549 D34 0.00753 -0.00000 0.00000 -0.00001 -0.00001 0.00752 D35 -0.01244 0.00000 0.00000 0.00002 0.00002 -0.01243 D36 -3.13539 0.00000 0.00000 0.00001 0.00001 -3.13539 D37 3.12773 0.00000 0.00000 0.00001 0.00001 3.12775 D38 0.00478 0.00000 0.00000 0.00000 0.00000 0.00479 D39 2.05126 0.00000 0.00000 0.00005 0.00005 2.05131 D40 -2.18274 -0.00000 0.00000 0.00001 0.00001 -2.18273 D41 -0.06427 0.00000 0.00000 0.00003 0.00003 -0.06424 D42 -1.06615 0.00000 0.00000 0.00004 0.00004 -1.06611 D43 0.98303 -0.00000 0.00000 0.00001 0.00001 0.98303 D44 3.10150 0.00000 0.00000 0.00002 0.00002 3.10152 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000189 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-9.271438D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 -DE/DX = 0.0 ! ! R2 R(1,20) 1.088 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4893 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3406 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4022 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3849 -DE/DX = 0.0 ! ! R10 R(4,13) 1.081 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,12) 1.9222 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3905 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0813 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3892 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4981 -DE/DX = 0.0 ! ! R19 R(14,19) 1.0867 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0953 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0951 -DE/DX = 0.0 ! ! R22 R(15,18) 1.089 -DE/DX = 0.0 ! ! A1 A(2,1,20) 112.173 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.7888 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.4501 -DE/DX = 0.0 ! ! A4 A(20,1,21) 108.0751 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.1893 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.9264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2689 -DE/DX = 0.0 ! ! A8 A(1,2,14) 123.7968 -DE/DX = 0.0 ! ! A9 A(3,2,14) 119.9263 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.8412 -DE/DX = 0.0 ! ! A11 A(2,3,8) 121.2427 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.9141 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2606 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.9151 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.8088 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.8484 -DE/DX = 0.0 ! ! A17 A(4,5,12) 118.9936 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.1534 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.1114 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.8144 -DE/DX = 0.0 ! ! A21 A(7,6,11) 121.0717 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.8357 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.3535 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.8108 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.0113 -DE/DX = 0.0 ! ! A26 A(3,8,9) 119.9332 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.0469 -DE/DX = 0.0 ! ! A28 A(2,14,15) 128.537 -DE/DX = 0.0 ! ! A29 A(2,14,19) 117.2504 -DE/DX = 0.0 ! ! A30 A(15,14,19) 114.1991 -DE/DX = 0.0 ! ! A31 A(14,15,16) 110.5426 -DE/DX = 0.0 ! ! A32 A(14,15,17) 110.4408 -DE/DX = 0.0 ! ! A33 A(14,15,18) 113.615 -DE/DX = 0.0 ! ! A34 A(16,15,17) 106.3425 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.7003 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.888 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -169.3213 -DE/DX = 0.0 ! ! D2 D(20,1,2,14) 11.7139 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -48.4513 -DE/DX = 0.0 ! ! D4 D(21,1,2,14) 132.5838 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 70.4797 -DE/DX = 0.0 ! ! D6 D(22,1,2,14) -108.4852 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 143.6017 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -35.8839 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) -37.3908 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 143.1235 -DE/DX = 0.0 ! ! D11 D(1,2,14,15) -1.3081 -DE/DX = 0.0 ! ! D12 D(1,2,14,19) 177.2708 -DE/DX = 0.0 ! ! D13 D(3,2,14,15) 179.763 -DE/DX = 0.0 ! ! D14 D(3,2,14,19) -1.6581 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 178.9998 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -2.4351 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) -1.4978 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) 177.0673 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) -178.9431 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) -0.0208 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) 1.5566 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) -179.5211 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.6091 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8119 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) -177.9576 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) 1.2452 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.2709 -DE/DX = 0.0 ! ! D28 D(4,5,6,11) 179.7011 -DE/DX = 0.0 ! ! D29 D(12,5,6,7) -178.9307 -DE/DX = 0.0 ! ! D30 D(12,5,6,11) 0.4995 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -0.2208 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) 179.86 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) -179.6494 -DE/DX = 0.0 ! ! D34 D(11,6,7,10) 0.4314 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) -0.713 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) -179.6447 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) 179.2058 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) 0.2741 -DE/DX = 0.0 ! ! D39 D(2,14,15,16) 117.5288 -DE/DX = 0.0 ! ! D40 D(2,14,15,17) -125.0619 -DE/DX = 0.0 ! ! D41 D(2,14,15,18) -3.6823 -DE/DX = 0.0 ! ! D42 D(19,14,15,16) -61.0861 -DE/DX = 0.0 ! ! D43 D(19,14,15,17) 56.3232 -DE/DX = 0.0 ! ! D44 D(19,14,15,18) 177.7027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.510136 3 6 0 1.335539 -0.000000 2.169297 4 6 0 1.551272 0.714404 3.356432 5 6 0 2.792409 0.689324 3.970304 6 6 0 3.858125 -0.021379 3.437916 7 6 0 3.654417 -0.716572 2.251010 8 6 0 2.416523 -0.702007 1.620712 9 1 0 2.288553 -1.257986 0.701184 10 1 0 4.473814 -1.276637 1.816109 11 1 0 4.821556 -0.025509 3.928772 12 35 0 3.049323 1.686324 5.593474 13 1 0 0.752980 1.305880 3.782329 14 6 0 -1.113899 -0.020127 2.255857 15 6 0 -2.541384 -0.019165 1.801494 16 1 0 -3.046500 -0.937603 2.119296 17 1 0 -3.089070 0.809204 2.263013 18 1 0 -2.655452 0.064805 0.721766 19 1 0 -0.989804 -0.063893 3.334585 20 1 0 -0.990095 0.186699 -0.410618 21 1 0 0.677783 0.764784 -0.387955 22 1 0 0.340343 -0.960017 -0.400198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510136 0.000000 3 C 2.547453 1.489348 0.000000 4 C 3.765960 2.515080 1.402214 0.000000 5 C 4.902656 3.784858 2.416871 1.384879 0.000000 6 C 5.167674 4.312995 2.823702 2.422723 1.387187 7 C 4.351469 3.796990 2.428445 2.773602 2.382347 8 C 2.993176 2.518854 1.400816 2.401583 2.756388 9 H 2.704009 2.733936 2.155486 3.388842 3.838364 10 H 4.994304 4.662450 3.406364 3.857213 3.366405 11 H 6.219590 5.394243 3.904960 3.401441 2.151778 12 Br 6.590069 5.368027 4.183985 2.862366 1.922158 13 H 4.071648 2.726750 2.155590 1.080973 2.138866 14 C 2.515962 1.340625 2.451050 2.975557 4.324569 15 C 3.115185 2.558103 3.894378 4.439120 5.801297 16 H 3.827751 3.245202 4.481503 5.039756 6.337664 17 H 3.913872 3.280852 4.498973 4.768368 6.125440 18 H 2.752557 2.770768 4.245887 5.005994 6.373557 19 H 3.478973 2.076634 2.601768 2.657685 3.908531 20 H 1.088003 2.168971 3.478417 4.574678 5.809685 21 H 1.093066 2.155698 2.749014 3.845251 4.844767 22 H 1.094361 2.164912 2.917937 4.287459 5.275817 6 7 8 9 10 6 C 0.000000 7 C 1.390516 0.000000 8 C 2.417374 1.389197 0.000000 9 H 3.388577 2.135573 1.082138 0.000000 10 H 2.141261 1.083616 2.144954 2.453319 0.000000 11 H 1.081275 2.157468 3.401319 4.283973 2.479836 12 Br 2.866503 4.160783 4.678396 5.760402 5.007674 13 H 3.394432 3.854035 3.386971 4.292418 4.937613 14 C 5.110606 4.818910 3.651335 3.940302 5.744104 15 C 6.605422 6.251111 5.007973 5.106236 7.127023 16 H 7.088870 6.705855 5.490784 5.529600 7.534056 17 H 7.094631 6.913953 5.745247 5.969206 7.857969 18 H 7.057733 6.539387 5.207786 5.117948 7.336450 19 H 4.849217 4.813409 3.866214 4.371302 5.798934 20 H 6.193524 5.428779 4.064621 3.751366 6.078977 21 H 5.036856 4.244867 3.034705 2.805780 4.840987 22 H 5.290270 4.251030 2.908809 2.257731 4.700835 11 12 13 14 15 11 H 0.000000 12 Br 2.973620 0.000000 13 H 4.283381 2.949267 0.000000 14 C 6.166709 5.602150 2.752026 0.000000 15 C 7.664087 6.967339 4.065992 1.498052 0.000000 16 H 8.124803 7.490926 4.715395 2.143679 1.095293 17 H 8.127085 7.038550 4.161293 2.142229 1.095060 18 H 8.136258 7.675111 4.746022 2.176473 1.088979 19 H 5.841784 4.947766 2.261427 1.086724 2.181690 20 H 7.256074 7.390188 4.676716 2.677347 2.709671 21 H 6.035690 6.500072 4.205914 3.288761 3.971309 22 H 6.300362 7.089838 4.774735 3.170622 3.746599 16 17 18 19 20 16 H 0.000000 17 H 1.753226 0.000000 18 H 1.763754 1.765672 0.000000 19 H 2.543678 2.513461 3.101253 0.000000 20 H 3.448669 3.455649 2.017565 3.753577 0.000000 21 H 4.801532 4.606386 3.582165 4.162314 1.765364 22 H 4.221263 4.688680 3.359145 4.064595 1.756454 21 22 21 H 0.000000 22 H 1.757542 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.545561 0.843149 0.819544 2 6 0 -2.513720 -0.009285 0.120137 3 6 0 -1.151066 0.577912 -0.008440 4 6 0 -0.008266 -0.227835 0.096362 5 6 0 1.252490 0.327322 -0.045709 6 6 0 1.433335 1.682402 -0.280957 7 6 0 0.303861 2.488842 -0.367438 8 6 0 -0.968615 1.949563 -0.226545 9 1 0 -1.827748 2.602849 -0.304839 10 1 0 0.421926 3.550695 -0.548415 11 1 0 2.425749 2.099009 -0.384438 12 35 0 2.794254 -0.809926 0.110249 13 1 0 -0.109963 -1.282223 0.311829 14 6 0 -2.770247 -1.222119 -0.390258 15 6 0 -4.055524 -1.991353 -0.367855 16 1 0 -4.420339 -2.159967 -1.386750 17 1 0 -3.900588 -2.982206 0.071874 18 1 0 -4.849532 -1.497961 0.190707 19 1 0 -1.959702 -1.724098 -0.911798 20 1 0 -4.454265 0.287835 1.042331 21 1 0 -3.150376 1.237885 1.759121 22 1 0 -3.834189 1.704009 0.208611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4181953 0.3788008 0.3075368 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,5,A9,4,D8,0 Br,5,B11,4,A10,3,D9,0 H,4,B12,3,A11,8,D10,0 C,2,B13,1,A12,3,D11,0 C,14,B14,2,A13,1,D12,0 H,15,B15,14,A14,2,D13,0 H,15,B16,14,A15,2,D14,0 H,15,B17,14,A16,2,D15,0 H,14,B18,15,A17,16,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.51013567 B2=1.48934828 B3=1.40221379 B4=1.38487875 B5=1.38718721 B6=1.39051643 B7=1.4008157 B8=1.08213773 B9=1.08361608 B10=1.08127483 B11=1.9221582 B12=1.08097288 B13=1.34062503 B14=1.498052 B15=1.09529343 B16=1.09506001 B17=1.08897928 B18=1.08672447 B19=1.08800305 B20=1.0930657 B21=1.09436063 A1=116.2688561 A2=120.8412489 A3=120.260583 A4=121.8483712 A5=118.1113666 A6=117.9141475 A7=119.9332149 A8=119.353465 A9=120.8144033 A10=118.9935529 A11=119.915118 A12=123.7967627 A13=128.5369987 A14=110.5426207 A15=110.4408461 A16=113.6150003 A17=114.1991234 A18=112.1730243 A19=110.7887855 A20=111.4501402 D1=143.601744 D2=178.9997887 D3=0.60906868 D4=0.27092697 D5=-1.49784369 D6=-179.5210677 D7=179.8599878 D8=179.7010901 D9=179.8119165 D10=177.0673051 D11=-178.9648612 D12=-1.30806685 D13=117.5288019 D14=-125.0618731 D15=-3.68234687 D16=-61.08611535 D17=-169.3212791 D18=-48.45131085 D19=70.47968025 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C10H11Br1\ANZOVINO\24-S ep-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C10H11Br Wittig prod E iso mer conf 2 THF\\0,1\C,0.,0.,0.\C,0.,0.,1.510135665\C,1.3355390121,0.,2 .1692971258\C,1.5512721747,0.7144042358,3.3564320454\C,2.7924091282,0. 6893244292,3.9703043619\C,3.8581253164,-0.021379318,3.4379158462\C,3.6 544165717,-0.716572034,2.2510098734\C,2.4165228859,-0.7020066124,1.620 7123957\H,2.2885528206,-1.2579863137,0.7011840958\H,4.4738143876,-1.27 66368608,1.8161093995\H,4.8215560665,-0.025508822,3.9287716243\Br,3.04 93233159,1.6863240433,5.5934737959\H,0.7529801518,1.3058804734,3.78232 88282\C,-1.1138989006,-0.0201265337,2.2558565446\C,-2.5413839429,-0.01 9165127,1.8014939841\H,-3.0465001192,-0.937602648,2.1192955816\H,-3.08 90702562,0.8092044651,2.2630131567\H,-2.6554523278,0.064804863,0.72176 56289\H,-0.9898039345,-0.0638932247,3.334584963\H,-0.9900945039,0.1866 994855,-0.4106176092\H,0.6777827935,0.7647835351,-0.3879552325\H,0.340 3431375,-0.9600172215,-0.400198296\\Version=ES64L-G16RevC.01\State=1-A \HF=-2961.9324745\RMSD=2.469e-09\RMSF=3.004e-06\Dipole=-0.4003167,-0.3 954782,-0.7761394\Quadrupole=3.5792961,-3.0659886,-0.5133075,-1.852920 4,-0.006548,1.5579669\PG=C01 [X(C10H11Br1)]\\@ The archive entry for this job was punched. KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 17 minutes 27.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 6.7 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 16:21:04 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/409786/Gau-1443647.chk" ---------------------------------------- C10H11Br Wittig prod E isomer conf 2 THF ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.510135665 C,0,1.3355390121,0.,2.1692971258 C,0,1.5512721747,0.7144042358,3.3564320454 C,0,2.7924091282,0.6893244292,3.9703043619 C,0,3.8581253164,-0.021379318,3.4379158462 C,0,3.6544165717,-0.716572034,2.2510098734 C,0,2.4165228859,-0.7020066124,1.6207123957 H,0,2.2885528206,-1.2579863137,0.7011840958 H,0,4.4738143876,-1.2766368608,1.8161093995 H,0,4.8215560665,-0.025508822,3.9287716243 Br,0,3.0493233159,1.6863240433,5.5934737959 H,0,0.7529801518,1.3058804734,3.7823288282 C,0,-1.1138989006,-0.0201265337,2.2558565446 C,0,-2.5413839429,-0.019165127,1.8014939841 H,0,-3.0465001192,-0.937602648,2.1192955816 H,0,-3.0890702562,0.8092044651,2.2630131567 H,0,-2.6554523278,0.064804863,0.7217656289 H,0,-0.9898039345,-0.0638932247,3.334584963 H,0,-0.9900945039,0.1866994855,-0.4106176092 H,0,0.6777827935,0.7647835351,-0.3879552325 H,0,0.3403431375,-0.9600172215,-0.400198296 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.088 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0944 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4893 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.3406 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4022 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3849 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.081 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3872 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.9222 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3905 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0813 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0836 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0821 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4981 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.0867 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0953 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0951 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.089 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 112.173 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 110.7888 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.4501 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 108.0751 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 107.1893 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 106.9264 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.2689 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 123.7968 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 119.9263 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.8412 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 121.2427 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 117.9141 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2606 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 119.9151 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.8088 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.8484 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 118.9936 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.1534 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.1114 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.8144 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 121.0717 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.8357 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.3535 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.8108 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 121.0113 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 119.9332 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.0469 calculate D2E/DX2 analytically ! ! A28 A(2,14,15) 128.537 calculate D2E/DX2 analytically ! ! A29 A(2,14,19) 117.2504 calculate D2E/DX2 analytically ! ! A30 A(15,14,19) 114.1991 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 110.5426 calculate D2E/DX2 analytically ! ! A32 A(14,15,17) 110.4408 calculate D2E/DX2 analytically ! ! A33 A(14,15,18) 113.615 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 106.3425 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.7003 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.888 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) -169.3213 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,14) 11.7139 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -48.4513 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,14) 132.5838 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 70.4797 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,14) -108.4852 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 143.6017 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -35.8839 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) -37.3908 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) 143.1235 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,15) -1.3081 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,19) 177.2708 calculate D2E/DX2 analytically ! ! D13 D(3,2,14,15) 179.763 calculate D2E/DX2 analytically ! ! D14 D(3,2,14,19) -1.6581 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 178.9998 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) -2.4351 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) -1.4978 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,13) 177.0673 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,7) -178.9431 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,9) -0.0208 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,7) 1.5566 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,9) -179.5211 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.6091 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8119 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) -177.9576 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,12) 1.2452 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) 0.2709 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,11) 179.7011 calculate D2E/DX2 analytically ! ! D29 D(12,5,6,7) -178.9307 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,11) 0.4995 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) -0.2208 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) 179.86 calculate D2E/DX2 analytically ! ! D33 D(11,6,7,8) -179.6494 calculate D2E/DX2 analytically ! ! D34 D(11,6,7,10) 0.4314 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,3) -0.713 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,9) -179.6447 calculate D2E/DX2 analytically ! ! D37 D(10,7,8,3) 179.2058 calculate D2E/DX2 analytically ! ! D38 D(10,7,8,9) 0.2741 calculate D2E/DX2 analytically ! ! D39 D(2,14,15,16) 117.5288 calculate D2E/DX2 analytically ! ! D40 D(2,14,15,17) -125.0619 calculate D2E/DX2 analytically ! ! D41 D(2,14,15,18) -3.6823 calculate D2E/DX2 analytically ! ! D42 D(19,14,15,16) -61.0861 calculate D2E/DX2 analytically ! ! D43 D(19,14,15,17) 56.3232 calculate D2E/DX2 analytically ! ! D44 D(19,14,15,18) 177.7027 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 -0.000000 0.000000 -0.000000 2 6 0 0.000000 -0.000000 1.510136 3 6 0 1.335539 -0.000000 2.169297 4 6 0 1.551272 0.714404 3.356432 5 6 0 2.792409 0.689324 3.970304 6 6 0 3.858125 -0.021379 3.437916 7 6 0 3.654417 -0.716572 2.251010 8 6 0 2.416523 -0.702007 1.620712 9 1 0 2.288553 -1.257986 0.701184 10 1 0 4.473814 -1.276637 1.816109 11 1 0 4.821556 -0.025509 3.928772 12 35 0 3.049323 1.686324 5.593474 13 1 0 0.752980 1.305880 3.782329 14 6 0 -1.113899 -0.020127 2.255857 15 6 0 -2.541384 -0.019165 1.801494 16 1 0 -3.046500 -0.937603 2.119296 17 1 0 -3.089070 0.809204 2.263013 18 1 0 -2.655452 0.064805 0.721766 19 1 0 -0.989804 -0.063893 3.334585 20 1 0 -0.990095 0.186699 -0.410618 21 1 0 0.677783 0.764784 -0.387955 22 1 0 0.340343 -0.960017 -0.400198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510136 0.000000 3 C 2.547453 1.489348 0.000000 4 C 3.765960 2.515080 1.402214 0.000000 5 C 4.902656 3.784858 2.416871 1.384879 0.000000 6 C 5.167674 4.312995 2.823702 2.422723 1.387187 7 C 4.351469 3.796990 2.428445 2.773602 2.382347 8 C 2.993176 2.518854 1.400816 2.401583 2.756388 9 H 2.704009 2.733936 2.155486 3.388842 3.838364 10 H 4.994304 4.662450 3.406364 3.857213 3.366405 11 H 6.219590 5.394243 3.904960 3.401441 2.151778 12 Br 6.590069 5.368027 4.183985 2.862366 1.922158 13 H 4.071648 2.726750 2.155590 1.080973 2.138866 14 C 2.515962 1.340625 2.451050 2.975557 4.324569 15 C 3.115185 2.558103 3.894378 4.439120 5.801297 16 H 3.827751 3.245202 4.481503 5.039756 6.337664 17 H 3.913872 3.280852 4.498973 4.768368 6.125440 18 H 2.752557 2.770768 4.245887 5.005994 6.373557 19 H 3.478973 2.076634 2.601768 2.657685 3.908531 20 H 1.088003 2.168971 3.478417 4.574678 5.809685 21 H 1.093066 2.155698 2.749014 3.845251 4.844767 22 H 1.094361 2.164912 2.917937 4.287459 5.275817 6 7 8 9 10 6 C 0.000000 7 C 1.390516 0.000000 8 C 2.417374 1.389197 0.000000 9 H 3.388577 2.135573 1.082138 0.000000 10 H 2.141261 1.083616 2.144954 2.453319 0.000000 11 H 1.081275 2.157468 3.401319 4.283973 2.479836 12 Br 2.866503 4.160783 4.678396 5.760402 5.007674 13 H 3.394432 3.854035 3.386971 4.292418 4.937613 14 C 5.110606 4.818910 3.651335 3.940302 5.744104 15 C 6.605422 6.251111 5.007973 5.106236 7.127023 16 H 7.088870 6.705855 5.490784 5.529600 7.534056 17 H 7.094631 6.913953 5.745247 5.969206 7.857969 18 H 7.057733 6.539387 5.207786 5.117948 7.336450 19 H 4.849217 4.813409 3.866214 4.371302 5.798934 20 H 6.193524 5.428779 4.064621 3.751366 6.078977 21 H 5.036856 4.244867 3.034705 2.805780 4.840987 22 H 5.290270 4.251030 2.908809 2.257731 4.700835 11 12 13 14 15 11 H 0.000000 12 Br 2.973620 0.000000 13 H 4.283381 2.949267 0.000000 14 C 6.166709 5.602150 2.752026 0.000000 15 C 7.664087 6.967339 4.065992 1.498052 0.000000 16 H 8.124803 7.490926 4.715395 2.143679 1.095293 17 H 8.127085 7.038550 4.161293 2.142229 1.095060 18 H 8.136258 7.675111 4.746022 2.176473 1.088979 19 H 5.841784 4.947766 2.261427 1.086724 2.181690 20 H 7.256074 7.390188 4.676716 2.677347 2.709671 21 H 6.035690 6.500072 4.205914 3.288761 3.971309 22 H 6.300362 7.089838 4.774735 3.170622 3.746599 16 17 18 19 20 16 H 0.000000 17 H 1.753226 0.000000 18 H 1.763754 1.765672 0.000000 19 H 2.543678 2.513461 3.101253 0.000000 20 H 3.448669 3.455649 2.017565 3.753577 0.000000 21 H 4.801532 4.606386 3.582165 4.162314 1.765364 22 H 4.221263 4.688680 3.359145 4.064595 1.756454 21 22 21 H 0.000000 22 H 1.757542 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.545561 0.843149 0.819544 2 6 0 -2.513720 -0.009285 0.120137 3 6 0 -1.151066 0.577912 -0.008440 4 6 0 -0.008266 -0.227835 0.096362 5 6 0 1.252490 0.327322 -0.045709 6 6 0 1.433335 1.682402 -0.280957 7 6 0 0.303861 2.488842 -0.367438 8 6 0 -0.968615 1.949563 -0.226545 9 1 0 -1.827748 2.602849 -0.304839 10 1 0 0.421926 3.550695 -0.548415 11 1 0 2.425749 2.099009 -0.384438 12 35 0 2.794254 -0.809926 0.110249 13 1 0 -0.109963 -1.282223 0.311829 14 6 0 -2.770247 -1.222119 -0.390258 15 6 0 -4.055524 -1.991353 -0.367855 16 1 0 -4.420339 -2.159967 -1.386750 17 1 0 -3.900588 -2.982206 0.071874 18 1 0 -4.849532 -1.497961 0.190707 19 1 0 -1.959702 -1.724098 -0.911798 20 1 0 -4.454265 0.287835 1.042331 21 1 0 -3.150376 1.237885 1.759121 22 1 0 -3.834189 1.704009 0.208611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4181953 0.3788008 0.3075368 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.8342209987 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.14D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409786/Gau-1443647.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) = -2961.93247454 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 389 NBasis= 389 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 389 NOA= 53 NOB= 53 NVA= 336 NVB= 336 **** Warning!!: The largest alpha MO coefficient is 0.20251063D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=2912519814. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.58D-14 1.45D-09 XBig12= 1.99D+02 7.16D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.58D-14 1.45D-09 XBig12= 4.25D+01 1.53D+00. 66 vectors produced by pass 2 Test12= 2.58D-14 1.45D-09 XBig12= 5.94D-01 6.91D-02. 66 vectors produced by pass 3 Test12= 2.58D-14 1.45D-09 XBig12= 6.06D-03 6.15D-03. 66 vectors produced by pass 4 Test12= 2.58D-14 1.45D-09 XBig12= 2.24D-05 4.39D-04. 55 vectors produced by pass 5 Test12= 2.58D-14 1.45D-09 XBig12= 3.70D-08 2.03D-05. 21 vectors produced by pass 6 Test12= 2.58D-14 1.45D-09 XBig12= 5.67D-11 5.69D-07. 3 vectors produced by pass 7 Test12= 2.58D-14 1.45D-09 XBig12= 8.00D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 409 with 69 vectors. Isotropic polarizability for W= 0.000000 146.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.81625 -62.47047 -56.29030 -56.28642 -56.28633 Alpha occ. eigenvalues -- -10.23357 -10.19633 -10.18780 -10.18724 -10.18664 Alpha occ. eigenvalues -- -10.18610 -10.18207 -10.17650 -10.17237 -10.17231 Alpha occ. eigenvalues -- -8.68889 -6.51988 -6.50748 -6.50723 -2.63027 Alpha occ. eigenvalues -- -2.62663 -2.62651 -2.61659 -2.61657 -0.88524 Alpha occ. eigenvalues -- -0.83110 -0.80207 -0.76260 -0.74043 -0.72275 Alpha occ. eigenvalues -- -0.67417 -0.62515 -0.59912 -0.53940 -0.52326 Alpha occ. eigenvalues -- -0.48515 -0.47748 -0.44950 -0.43746 -0.42651 Alpha occ. eigenvalues -- -0.42200 -0.41186 -0.40210 -0.39209 -0.38924 Alpha occ. eigenvalues -- -0.36794 -0.35767 -0.34386 -0.31942 -0.29203 Alpha occ. eigenvalues -- -0.28603 -0.25250 -0.23473 Alpha virt. eigenvalues -- -0.04117 -0.02711 -0.01577 -0.00239 0.00852 Alpha virt. eigenvalues -- 0.01326 0.02187 0.02817 0.03242 0.03936 Alpha virt. eigenvalues -- 0.04313 0.05030 0.05197 0.05655 0.05855 Alpha virt. eigenvalues -- 0.07107 0.07311 0.07880 0.08647 0.09307 Alpha virt. eigenvalues -- 0.09547 0.09942 0.10356 0.11231 0.11390 Alpha virt. eigenvalues -- 0.12642 0.13227 0.13588 0.13774 0.14480 Alpha virt. eigenvalues -- 0.14986 0.15526 0.15945 0.16598 0.17118 Alpha virt. eigenvalues -- 0.18026 0.18150 0.18934 0.19366 0.19434 Alpha virt. eigenvalues -- 0.19699 0.20164 0.20715 0.20898 0.21819 Alpha virt. eigenvalues -- 0.21935 0.22482 0.22797 0.23372 0.24075 Alpha virt. eigenvalues -- 0.24581 0.24749 0.25071 0.25707 0.26329 Alpha virt. eigenvalues -- 0.26857 0.27383 0.27894 0.28506 0.29338 Alpha virt. eigenvalues -- 0.30218 0.30513 0.31185 0.32770 0.33386 Alpha virt. eigenvalues -- 0.34370 0.36744 0.37364 0.38003 0.40536 Alpha virt. eigenvalues -- 0.40719 0.41930 0.43101 0.43656 0.44867 Alpha virt. eigenvalues -- 0.45127 0.45858 0.46654 0.47065 0.48222 Alpha virt. eigenvalues -- 0.49113 0.50458 0.50728 0.52368 0.52633 Alpha virt. eigenvalues -- 0.53963 0.54484 0.56589 0.56704 0.57248 Alpha virt. eigenvalues -- 0.58126 0.58558 0.59438 0.59975 0.60333 Alpha virt. eigenvalues -- 0.61375 0.61824 0.62445 0.62588 0.63623 Alpha virt. eigenvalues -- 0.64144 0.64986 0.65154 0.65997 0.67213 Alpha virt. eigenvalues -- 0.67686 0.68484 0.69517 0.69728 0.70316 Alpha virt. eigenvalues -- 0.71617 0.71981 0.73773 0.74216 0.75027 Alpha virt. eigenvalues -- 0.77175 0.77767 0.78309 0.79576 0.79709 Alpha virt. eigenvalues -- 0.80566 0.81237 0.82969 0.83570 0.84712 Alpha virt. eigenvalues -- 0.85829 0.86235 0.88256 0.88962 0.89839 Alpha virt. eigenvalues -- 0.90586 0.93550 0.94885 0.96665 0.97171 Alpha virt. eigenvalues -- 0.99130 1.01075 1.01489 1.04916 1.07065 Alpha virt. eigenvalues -- 1.08153 1.09785 1.10569 1.11741 1.14197 Alpha virt. eigenvalues -- 1.14873 1.16175 1.17751 1.18981 1.21699 Alpha virt. eigenvalues -- 1.22781 1.23739 1.26042 1.26845 1.29153 Alpha virt. eigenvalues -- 1.29581 1.30867 1.31301 1.31793 1.34431 Alpha virt. eigenvalues -- 1.35461 1.36936 1.37541 1.39719 1.41540 Alpha virt. eigenvalues -- 1.43880 1.46505 1.47743 1.49885 1.50716 Alpha virt. eigenvalues -- 1.52817 1.53723 1.54689 1.58258 1.61136 Alpha virt. eigenvalues -- 1.62718 1.64891 1.69697 1.71567 1.73855 Alpha virt. eigenvalues -- 1.74302 1.77222 1.78985 1.81053 1.83774 Alpha virt. eigenvalues -- 1.85374 1.85859 1.86351 1.89642 1.90882 Alpha virt. eigenvalues -- 1.92426 1.94576 1.96698 1.98136 1.99893 Alpha virt. eigenvalues -- 2.03081 2.06384 2.13830 2.15179 2.18309 Alpha virt. eigenvalues -- 2.19013 2.20155 2.22746 2.23968 2.26070 Alpha virt. eigenvalues -- 2.27518 2.28008 2.30766 2.33414 2.34046 Alpha virt. eigenvalues -- 2.37247 2.40839 2.43269 2.46154 2.48746 Alpha virt. eigenvalues -- 2.51592 2.55714 2.56599 2.61879 2.64287 Alpha virt. eigenvalues -- 2.64531 2.67154 2.68982 2.71398 2.72766 Alpha virt. eigenvalues -- 2.75174 2.77335 2.78500 2.80587 2.80946 Alpha virt. eigenvalues -- 2.84215 2.84603 2.86423 2.87171 2.89776 Alpha virt. eigenvalues -- 2.92725 2.94558 2.99758 3.02037 3.03972 Alpha virt. eigenvalues -- 3.08541 3.09456 3.11166 3.13182 3.14987 Alpha virt. eigenvalues -- 3.16950 3.19119 3.19625 3.21393 3.23868 Alpha virt. eigenvalues -- 3.25371 3.26540 3.28034 3.29293 3.30577 Alpha virt. eigenvalues -- 3.31896 3.35329 3.35810 3.37504 3.38134 Alpha virt. eigenvalues -- 3.41684 3.43090 3.43827 3.47085 3.48203 Alpha virt. eigenvalues -- 3.49342 3.51218 3.51779 3.53318 3.54516 Alpha virt. eigenvalues -- 3.55513 3.57614 3.57868 3.58293 3.59743 Alpha virt. eigenvalues -- 3.61527 3.63017 3.64091 3.66204 3.68761 Alpha virt. eigenvalues -- 3.70740 3.73103 3.75809 3.76222 3.78573 Alpha virt. eigenvalues -- 3.80063 3.81898 3.85996 3.88789 3.89215 Alpha virt. eigenvalues -- 3.92121 3.92961 3.94489 3.98424 3.99429 Alpha virt. eigenvalues -- 4.02325 4.10058 4.14103 4.16071 4.20925 Alpha virt. eigenvalues -- 4.23848 4.26174 4.30550 4.38114 4.47344 Alpha virt. eigenvalues -- 4.47779 4.57778 4.66758 4.77495 4.81728 Alpha virt. eigenvalues -- 5.03789 5.27469 6.20815 6.25277 6.25652 Alpha virt. eigenvalues -- 6.41600 6.43413 6.98760 7.57235 7.69989 Alpha virt. eigenvalues -- 7.87628 23.63051 23.81149 23.96618 23.98906 Alpha virt. eigenvalues -- 24.00916 24.04197 24.09239 24.12444 24.15910 Alpha virt. eigenvalues -- 24.29586 48.12274 289.78021 289.91036 290.10595 Alpha virt. eigenvalues -- 1020.96299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.839762 0.506600 -0.357290 0.318870 -0.006472 0.019187 2 C 0.506600 8.699133 -2.978919 0.578056 -0.783352 0.397598 3 C -0.357290 -2.978919 9.183316 -0.787568 0.515807 -0.607610 4 C 0.318870 0.578056 -0.787568 9.436809 -1.146319 -0.423608 5 C -0.006472 -0.783352 0.515807 -1.146319 7.505679 0.038555 6 C 0.019187 0.397598 -0.607610 -0.423608 0.038555 6.677825 7 C -0.016709 -0.131005 0.103982 -0.675430 0.426119 -0.037030 8 C -0.317725 0.103975 -0.299749 -1.214574 -0.727459 -0.104270 9 H -0.005645 0.042971 -0.110378 0.019571 -0.007734 0.028792 10 H 0.000896 0.000605 0.027799 0.002751 0.017849 -0.056438 11 H -0.000001 -0.002248 -0.006953 0.000553 -0.099331 0.467098 12 Br 0.000875 0.006630 0.027957 0.123601 -0.155123 0.076183 13 H -0.001221 -0.019066 -0.077087 0.490352 -0.070937 -0.004008 14 C -0.369531 -0.782591 0.298494 0.155815 -0.030374 -0.011227 15 C -0.101872 0.275761 -0.258866 -0.088125 -0.044671 0.002578 16 H 0.002390 -0.030968 0.005714 0.000299 -0.001470 -0.000106 17 H -0.006483 -0.030551 0.011519 -0.004933 0.000623 0.000113 18 H -0.000853 0.033025 -0.013041 0.004911 0.000538 -0.000096 19 H -0.003274 -0.069047 -0.074474 0.070108 0.006665 0.000530 20 H 0.392857 -0.083801 0.092269 -0.003270 0.002658 -0.000347 21 H 0.406645 -0.021611 -0.063062 -0.034181 -0.007775 0.004878 22 H 0.400278 -0.024624 -0.020100 0.004118 -0.000044 -0.003166 7 8 9 10 11 12 1 C -0.016709 -0.317725 -0.005645 0.000896 -0.000001 0.000875 2 C -0.131005 0.103975 0.042971 0.000605 -0.002248 0.006630 3 C 0.103982 -0.299749 -0.110378 0.027799 -0.006953 0.027957 4 C -0.675430 -1.214574 0.019571 0.002751 0.000553 0.123601 5 C 0.426119 -0.727459 -0.007734 0.017849 -0.099331 -0.155123 6 C -0.037030 -0.104270 0.028792 -0.056438 0.467098 0.076183 7 C 6.091889 0.062241 -0.021955 0.415972 -0.060965 0.044654 8 C 0.062241 8.322866 0.384991 -0.072901 0.039869 -0.001355 9 H -0.021955 0.384991 0.594833 -0.006320 -0.000422 -0.000195 10 H 0.415972 -0.072901 -0.006320 0.586782 -0.005582 -0.000330 11 H -0.060965 0.039869 -0.000422 -0.005582 0.560364 -0.005490 12 Br 0.044654 -0.001355 -0.000195 -0.000330 -0.005490 34.956440 13 H -0.007792 0.011660 -0.000468 0.000074 0.000013 -0.004890 14 C -0.096083 0.228280 -0.003095 -0.000329 -0.000146 0.001737 15 C 0.005320 0.089586 0.000727 -0.000012 -0.000021 0.000103 16 H 0.000098 -0.000522 -0.000007 0.000000 0.000000 0.000039 17 H -0.000246 0.002215 0.000003 -0.000000 -0.000000 -0.000051 18 H 0.000309 -0.002793 0.000003 -0.000000 0.000000 0.000008 19 H -0.001801 -0.034117 0.000142 0.000003 -0.000002 0.000470 20 H 0.001398 -0.002125 -0.000077 -0.000002 -0.000000 -0.000022 21 H -0.007874 0.079273 0.000179 0.000009 -0.000001 -0.000154 22 H 0.010102 -0.030092 0.001317 0.000026 0.000001 0.000060 13 14 15 16 17 18 1 C -0.001221 -0.369531 -0.101872 0.002390 -0.006483 -0.000853 2 C -0.019066 -0.782591 0.275761 -0.030968 -0.030551 0.033025 3 C -0.077087 0.298494 -0.258866 0.005714 0.011519 -0.013041 4 C 0.490352 0.155815 -0.088125 0.000299 -0.004933 0.004911 5 C -0.070937 -0.030374 -0.044671 -0.001470 0.000623 0.000538 6 C -0.004008 -0.011227 0.002578 -0.000106 0.000113 -0.000096 7 C -0.007792 -0.096083 0.005320 0.000098 -0.000246 0.000309 8 C 0.011660 0.228280 0.089586 -0.000522 0.002215 -0.002793 9 H -0.000468 -0.003095 0.000727 -0.000007 0.000003 0.000003 10 H 0.000074 -0.000329 -0.000012 0.000000 -0.000000 -0.000000 11 H 0.000013 -0.000146 -0.000021 0.000000 -0.000000 0.000000 12 Br -0.004890 0.001737 0.000103 0.000039 -0.000051 0.000008 13 H 0.549074 0.017509 -0.003989 0.000086 -0.000122 -0.000022 14 C 0.017509 6.524018 -0.080544 -0.038364 0.014926 -0.083157 15 C -0.003989 -0.080544 5.645167 0.428044 0.376583 0.421590 16 H 0.000086 -0.038364 0.428044 0.571561 -0.036762 -0.029535 17 H -0.000122 0.014926 0.376583 -0.036762 0.575248 -0.027650 18 H -0.000022 -0.083157 0.421590 -0.029535 -0.027650 0.577641 19 H 0.002132 0.461333 -0.046746 -0.002793 -0.003580 0.007242 20 H -0.000072 0.004064 -0.040236 -0.000274 0.000476 0.007381 21 H -0.000119 0.002505 0.002875 -0.000170 0.000181 0.000056 22 H 0.000102 0.005056 0.015853 0.000483 -0.000226 -0.000245 19 20 21 22 1 C -0.003274 0.392857 0.406645 0.400278 2 C -0.069047 -0.083801 -0.021611 -0.024624 3 C -0.074474 0.092269 -0.063062 -0.020100 4 C 0.070108 -0.003270 -0.034181 0.004118 5 C 0.006665 0.002658 -0.007775 -0.000044 6 C 0.000530 -0.000347 0.004878 -0.003166 7 C -0.001801 0.001398 -0.007874 0.010102 8 C -0.034117 -0.002125 0.079273 -0.030092 9 H 0.000142 -0.000077 0.000179 0.001317 10 H 0.000003 -0.000002 0.000009 0.000026 11 H -0.000002 -0.000000 -0.000001 0.000001 12 Br 0.000470 -0.000022 -0.000154 0.000060 13 H 0.002132 -0.000072 -0.000119 0.000102 14 C 0.461333 0.004064 0.002505 0.005056 15 C -0.046746 -0.040236 0.002875 0.015853 16 H -0.002793 -0.000274 -0.000170 0.000483 17 H -0.003580 0.000476 0.000181 -0.000226 18 H 0.007242 0.007381 0.000056 -0.000245 19 H 0.600600 0.000163 -0.000353 -0.000466 20 H 0.000163 0.568874 -0.023169 -0.027362 21 H -0.000353 -0.023169 0.563951 -0.040317 22 H -0.000466 -0.027362 -0.040317 0.577698 Mulliken charges: 1 1 C -0.701283 2 C 0.313431 3 C 1.388240 4 C -0.827806 5 C 0.566568 6 C -0.465432 7 C -0.105191 8 C -0.517275 9 H 0.082766 10 H 0.089149 11 H 0.113264 12 Br -0.071149 13 H 0.118792 14 C -0.218295 15 C -0.599105 16 H 0.132257 17 H 0.128717 18 H 0.104688 19 H 0.087265 20 H 0.110617 21 H 0.138235 22 H 0.131548 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.320883 2 C 0.313431 3 C 1.388240 4 C -0.709014 5 C 0.566568 6 C -0.352168 7 C -0.016042 8 C -0.434510 12 Br -0.071149 14 C -0.131031 15 C -0.233443 APT charges: 1 1 C 0.023668 2 C 0.030964 3 C 0.153437 4 C -0.216522 5 C 0.414861 6 C -0.203491 7 C 0.042155 8 C -0.128308 9 H 0.043351 10 H 0.020958 11 H 0.062578 12 Br -0.269308 13 H 0.064676 14 C -0.002302 15 C 0.041780 16 H -0.025344 17 H -0.030328 18 H -0.013645 19 H 0.006878 20 H -0.007871 21 H -0.004302 22 H -0.003887 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007608 2 C 0.030964 3 C 0.153437 4 C -0.151845 5 C 0.414861 6 C -0.140913 7 C 0.063113 8 C -0.084957 12 Br -0.269308 14 C 0.004576 15 C -0.027537 Electronic spatial extent (au): = 3340.6229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3023 Y= 0.7916 Z= -0.1019 Tot= 2.4367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.4384 YY= -72.9329 ZZ= -82.4489 XY= 2.4032 XZ= -0.8493 YZ= -0.3258 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5017 YY= 4.0072 ZZ= -5.5088 XY= 2.4032 XZ= -0.8493 YZ= -0.3258 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.3884 YYY= -16.2983 ZZZ= 5.5954 XYY= 27.3478 XXY= -8.6634 XXZ= 2.5152 XZZ= 28.3049 YZZ= -12.6289 YYZ= -3.9334 XYZ= -3.4642 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2920.2781 YYYY= -924.2315 ZZZZ= -173.5481 XXXY= -65.2045 XXXZ= 0.3588 YYYX= -62.6070 YYYZ= -18.7287 ZZZX= 10.5479 ZZZY= 4.5323 XXYY= -629.3749 XXZZ= -539.1320 YYZZ= -201.6744 XXYZ= -0.6881 YYXZ= 6.8319 ZZXY= -22.0956 N-N= 7.908342209987D+02 E-N=-8.633700416410D+03 KE= 2.957350092112D+03 Exact polarizability: 189.681 7.891 157.673 -0.209 1.293 91.338 Approx polarizability: 261.446 5.676 259.430 1.018 0.562 147.352 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 --- -3.7846 -2.6304 -0.0051 -0.0014 0.0093 0.2811 Low frequencies --- 39.7949 95.4537 104.8510 Diagonal vibrational polarizability: 7.7977148 3.0997136 7.8798249 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 -- 39.7910 95.4537 104.8510 Red. masses -- 2.9614 3.3330 2.6971 Frc consts -- 0.0028 0.0179 0.0175 IR Inten -- 0.0853 0.4274 0.9078 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.10 0.27 -0.01 -0.05 0.04 -0.08 0.01 -0.02 2 6 0.01 -0.01 0.03 0.03 0.05 -0.01 -0.00 0.00 0.10 3 6 -0.00 -0.01 -0.01 0.00 0.10 0.00 0.00 0.00 0.16 4 6 -0.00 -0.00 0.01 -0.01 0.09 0.03 0.01 0.01 0.21 5 6 -0.00 -0.01 -0.02 -0.00 0.06 0.01 -0.00 -0.01 0.06 6 6 -0.01 -0.02 -0.10 0.03 0.05 -0.02 -0.02 -0.03 -0.10 7 6 -0.01 -0.02 -0.13 0.04 0.07 -0.03 -0.02 -0.03 -0.09 8 6 -0.01 -0.02 -0.09 0.02 0.10 -0.02 -0.01 -0.02 0.04 9 1 -0.02 -0.03 -0.11 0.04 0.11 -0.04 -0.01 -0.03 0.01 10 1 -0.02 -0.03 -0.19 0.06 0.06 -0.04 -0.03 -0.05 -0.21 11 1 -0.01 -0.02 -0.13 0.03 0.03 -0.03 -0.02 -0.05 -0.24 12 35 0.00 0.01 0.04 -0.08 -0.05 -0.00 0.01 -0.00 -0.02 13 1 -0.01 0.01 0.05 -0.03 0.10 0.06 0.01 0.03 0.30 14 6 -0.04 0.06 -0.11 0.13 0.03 -0.03 0.05 0.01 0.05 15 6 -0.04 0.06 -0.11 0.24 -0.14 0.03 0.02 0.04 -0.17 16 1 -0.13 0.21 -0.10 0.27 -0.30 0.04 0.34 -0.15 -0.25 17 1 -0.01 -0.00 -0.26 0.38 -0.08 0.12 -0.15 0.13 0.08 18 1 0.01 -0.01 0.03 0.16 -0.21 -0.02 -0.14 0.18 -0.52 19 1 -0.08 0.14 -0.25 0.17 0.13 -0.06 0.11 0.00 0.16 20 1 0.07 -0.10 0.21 -0.10 -0.02 -0.26 -0.08 -0.00 -0.07 21 1 0.17 -0.32 0.33 -0.12 -0.34 0.21 -0.16 0.06 -0.01 22 1 0.11 0.04 0.47 0.18 0.14 0.23 -0.05 -0.02 -0.08 4 5 6 A A A Frequencies -- 111.7822 145.9578 174.5885 Red. masses -- 1.1507 1.2226 4.2141 Frc consts -- 0.0085 0.0153 0.0757 IR Inten -- 0.8217 0.1612 0.0912 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 0.02 -0.03 0.04 0.05 -0.01 0.02 2 6 -0.01 -0.00 -0.03 0.03 -0.01 0.01 0.00 -0.01 -0.05 3 6 -0.00 -0.01 -0.04 0.01 0.01 -0.01 0.00 -0.01 -0.04 4 6 -0.00 -0.01 -0.05 0.01 0.02 -0.04 0.00 0.04 0.21 5 6 -0.00 -0.00 -0.01 0.01 0.02 -0.03 0.01 0.05 0.26 6 6 0.00 0.00 0.03 0.00 0.02 -0.02 0.01 0.05 0.26 7 6 0.00 0.00 0.02 -0.00 0.02 -0.00 -0.01 -0.00 -0.04 8 6 0.00 -0.01 -0.01 -0.00 0.02 0.01 -0.01 -0.04 -0.26 9 1 0.00 -0.00 -0.00 -0.01 0.01 0.04 -0.03 -0.09 -0.55 10 1 0.00 0.01 0.05 -0.01 0.02 0.01 -0.01 -0.02 -0.14 11 1 0.00 0.01 0.06 0.00 0.03 -0.02 0.01 0.07 0.38 12 35 0.01 0.01 0.00 -0.03 -0.01 0.01 -0.00 -0.01 -0.05 13 1 -0.00 -0.02 -0.08 0.02 0.02 -0.04 -0.01 0.05 0.27 14 6 -0.03 0.00 -0.02 0.04 -0.00 -0.01 -0.01 -0.01 -0.04 15 6 -0.03 0.00 0.02 0.04 0.01 -0.02 -0.02 0.00 0.03 16 1 0.24 -0.49 0.01 0.10 -0.06 -0.03 -0.06 -0.03 0.05 17 1 -0.14 0.21 0.53 -0.00 0.03 0.06 -0.02 0.02 0.07 18 1 -0.18 0.26 -0.42 0.01 0.06 -0.11 0.00 0.04 0.04 19 1 -0.04 -0.01 -0.02 0.04 0.01 -0.02 -0.03 -0.01 -0.07 20 1 0.00 0.02 -0.01 0.25 -0.20 0.53 0.13 -0.06 0.23 21 1 0.05 -0.12 0.08 0.21 0.40 -0.23 0.18 0.12 -0.09 22 1 0.09 0.07 0.12 -0.41 -0.32 -0.18 -0.11 -0.10 -0.02 7 8 9 A A A Frequencies -- 227.3123 286.2548 291.7113 Red. masses -- 3.3640 3.4466 5.8798 Frc consts -- 0.1024 0.1664 0.2948 IR Inten -- 0.2012 1.1224 1.1051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.03 0.03 -0.07 0.09 0.10 0.21 0.18 0.00 2 6 -0.11 0.11 -0.05 -0.06 0.07 0.12 0.05 0.01 0.00 3 6 -0.07 0.05 0.01 -0.06 0.03 -0.06 0.05 -0.11 0.02 4 6 -0.11 -0.03 0.06 -0.07 -0.03 -0.17 -0.04 -0.18 0.04 5 6 -0.06 -0.11 0.03 -0.04 -0.06 -0.05 -0.07 -0.16 0.03 6 6 -0.02 -0.12 -0.02 -0.01 -0.03 0.13 0.02 -0.19 0.02 7 6 0.04 -0.05 0.00 0.01 -0.02 -0.02 0.09 -0.13 0.03 8 6 0.01 0.04 0.03 -0.02 0.01 -0.14 0.10 -0.12 0.03 9 1 0.04 0.09 0.04 -0.00 0.03 -0.19 0.11 -0.10 0.03 10 1 0.12 -0.06 -0.01 0.05 -0.02 0.02 0.12 -0.14 0.04 11 1 0.00 -0.19 -0.07 0.00 -0.02 0.33 0.06 -0.29 0.03 12 35 0.07 0.01 -0.00 0.03 -0.00 0.00 -0.11 0.11 -0.02 13 1 -0.19 -0.02 0.08 -0.10 -0.03 -0.22 -0.06 -0.18 0.06 14 6 -0.08 0.15 -0.16 0.03 0.01 0.22 0.06 0.02 -0.03 15 6 0.07 -0.09 0.06 0.07 -0.06 -0.13 0.12 -0.04 -0.04 16 1 -0.04 -0.30 0.14 0.33 0.12 -0.25 0.12 -0.05 -0.04 17 1 0.36 -0.00 0.16 0.02 -0.14 -0.29 0.18 -0.04 -0.06 18 1 0.04 -0.20 0.12 -0.08 -0.19 -0.23 0.10 -0.08 -0.03 19 1 -0.07 0.26 -0.26 0.11 0.05 0.32 0.09 0.07 -0.02 20 1 -0.01 -0.10 0.22 -0.06 0.07 0.10 0.15 0.33 0.12 21 1 -0.07 0.19 -0.07 -0.08 0.09 0.11 0.35 0.21 -0.07 22 1 -0.36 -0.09 -0.02 -0.07 0.09 0.10 0.29 0.16 -0.06 10 11 12 A A A Frequencies -- 325.8095 377.9713 396.2417 Red. masses -- 3.5656 3.9364 3.3214 Frc consts -- 0.2230 0.3313 0.3072 IR Inten -- 0.9249 0.3729 0.5207 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.22 0.00 -0.01 -0.09 -0.04 -0.14 0.00 -0.01 2 6 -0.00 0.01 0.01 0.09 0.03 0.00 0.02 0.01 0.17 3 6 -0.01 -0.06 0.02 -0.01 0.02 0.00 0.07 -0.10 0.12 4 6 0.03 -0.00 0.01 -0.07 -0.07 -0.05 0.12 -0.07 -0.12 5 6 0.00 0.06 -0.01 -0.08 -0.09 -0.02 0.08 0.05 -0.02 6 6 -0.14 0.09 -0.02 -0.15 -0.07 0.06 0.06 0.08 0.10 7 6 -0.21 0.03 0.01 -0.12 -0.03 -0.01 -0.01 -0.05 -0.11 8 6 -0.15 -0.05 0.04 -0.11 -0.00 -0.03 0.04 -0.13 -0.01 9 1 -0.20 -0.13 0.06 -0.15 -0.05 -0.05 0.00 -0.19 -0.04 10 1 -0.28 0.03 -0.00 -0.07 -0.03 -0.01 -0.12 -0.06 -0.24 11 1 -0.19 0.19 -0.06 -0.16 -0.04 0.13 0.04 0.14 0.23 12 35 0.04 -0.05 0.01 0.02 -0.01 0.00 -0.03 0.01 0.00 13 1 0.07 -0.01 0.01 -0.15 -0.07 -0.05 0.22 -0.12 -0.29 14 6 -0.02 0.06 -0.07 0.22 0.04 -0.03 -0.05 0.14 -0.10 15 6 0.07 -0.08 -0.04 0.16 0.27 0.09 0.03 0.03 0.03 16 1 0.05 -0.15 -0.02 0.02 0.27 0.13 -0.04 -0.13 0.08 17 1 0.22 -0.05 -0.03 -0.03 0.27 0.15 0.22 0.09 0.11 18 1 0.04 -0.16 -0.00 0.31 0.47 0.11 0.02 -0.05 0.07 19 1 0.01 0.13 -0.10 0.20 0.04 -0.05 -0.07 0.23 -0.22 20 1 0.06 0.40 0.08 -0.01 -0.12 -0.16 -0.14 -0.05 -0.17 21 1 0.28 0.24 -0.05 -0.12 -0.13 0.02 -0.38 0.12 0.04 22 1 0.29 0.22 -0.06 0.01 -0.06 -0.01 -0.09 -0.08 -0.16 13 14 15 A A A Frequencies -- 456.5377 511.6885 597.1898 Red. masses -- 3.2093 3.1584 3.6640 Frc consts -- 0.3941 0.4872 0.7699 IR Inten -- 3.1933 1.9186 1.2393 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.02 0.09 -0.02 -0.04 0.00 -0.03 -0.01 2 6 0.00 -0.02 -0.05 0.08 -0.18 0.23 0.10 -0.03 0.18 3 6 -0.02 0.06 0.05 -0.04 0.11 0.09 0.03 -0.03 -0.28 4 6 -0.05 0.00 -0.14 -0.08 0.07 -0.00 0.01 -0.03 -0.05 5 6 -0.03 0.02 0.24 -0.05 -0.05 -0.11 0.01 0.02 0.28 6 6 -0.01 -0.02 0.08 -0.00 -0.04 0.05 -0.04 -0.04 -0.13 7 6 0.00 -0.03 -0.23 0.04 0.03 -0.01 -0.01 0.02 0.08 8 6 -0.00 0.09 0.18 -0.02 0.12 -0.06 -0.01 0.02 -0.03 9 1 0.02 0.14 0.30 0.03 0.18 -0.15 -0.02 0.04 0.27 10 1 0.04 -0.09 -0.61 0.14 0.02 0.02 0.03 0.05 0.24 11 1 -0.00 -0.05 0.00 0.02 -0.07 0.19 -0.05 -0.09 -0.41 12 35 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 13 1 -0.11 -0.06 -0.49 -0.19 0.09 0.04 -0.04 -0.01 0.03 14 6 0.01 -0.05 0.01 -0.02 -0.04 -0.09 -0.04 0.08 0.05 15 6 -0.02 -0.03 -0.01 -0.06 -0.04 -0.01 0.01 0.01 -0.00 16 1 -0.02 0.00 -0.01 -0.12 -0.11 0.02 0.14 0.01 -0.05 17 1 -0.07 -0.04 -0.01 -0.05 -0.01 0.06 0.07 0.01 -0.04 18 1 -0.00 0.00 -0.01 -0.01 0.01 0.01 -0.11 -0.10 -0.06 19 1 0.00 -0.09 0.03 -0.12 0.08 -0.37 -0.15 0.21 -0.25 20 1 0.05 0.04 0.04 -0.07 0.21 -0.11 -0.01 -0.09 -0.22 21 1 0.15 -0.03 -0.04 -0.07 0.22 -0.08 -0.32 0.14 0.06 22 1 0.08 0.01 0.01 0.39 -0.16 -0.39 0.09 -0.15 -0.22 16 17 18 A A A Frequencies -- 610.9862 679.1431 706.2504 Red. masses -- 3.4897 5.9303 2.0000 Frc consts -- 0.7675 1.6116 0.5878 IR Inten -- 3.6157 15.8495 20.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.09 -0.07 -0.07 0.04 0.05 -0.01 0.01 0.01 2 6 0.16 0.12 -0.05 -0.07 -0.07 0.03 -0.00 -0.01 0.02 3 6 0.16 0.05 0.07 0.03 -0.09 0.03 -0.01 -0.04 -0.17 4 6 0.03 -0.12 0.05 -0.11 -0.26 0.01 -0.01 -0.00 0.09 5 6 -0.03 -0.08 -0.07 -0.25 0.09 0.04 -0.02 -0.00 -0.10 6 6 -0.15 -0.02 0.05 -0.08 0.14 -0.05 0.01 0.03 0.08 7 6 -0.04 0.13 -0.05 0.10 0.38 -0.03 -0.00 -0.01 -0.15 8 6 0.02 0.08 -0.00 0.24 -0.04 -0.03 0.02 -0.01 0.09 9 1 -0.10 -0.08 -0.05 0.13 -0.19 -0.04 0.04 0.08 0.61 10 1 0.05 0.11 -0.09 -0.03 0.40 -0.02 -0.02 0.04 0.10 11 1 -0.12 -0.06 0.16 0.06 -0.20 -0.09 0.03 0.08 0.49 12 35 -0.00 -0.00 0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 13 1 -0.07 -0.11 0.03 0.01 -0.28 -0.05 0.02 0.08 0.50 14 6 -0.11 0.12 0.09 0.06 -0.09 -0.05 0.00 -0.00 0.01 15 6 -0.08 -0.06 -0.00 0.02 -0.00 -0.01 0.01 0.01 0.00 16 1 0.12 -0.09 -0.07 -0.11 0.02 0.04 0.04 0.03 -0.01 17 1 0.17 -0.06 -0.09 -0.15 -0.00 0.05 -0.02 -0.00 -0.01 18 1 -0.33 -0.37 -0.07 0.17 0.19 0.03 0.01 0.02 -0.01 19 1 -0.18 -0.04 0.13 0.08 -0.02 -0.09 -0.02 0.07 -0.10 20 1 0.25 -0.39 -0.21 -0.16 0.21 0.12 -0.02 0.01 -0.02 21 1 -0.08 -0.12 0.01 0.01 0.08 0.00 -0.06 0.03 0.02 22 1 -0.13 -0.10 0.02 0.05 0.04 -0.01 0.01 -0.02 -0.03 19 20 21 A A A Frequencies -- 770.7609 793.8854 868.1970 Red. masses -- 4.3179 1.4776 1.2159 Frc consts -- 1.5113 0.5487 0.5400 IR Inten -- 24.0998 34.8729 10.6222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.14 0.11 0.02 -0.01 -0.02 0.00 -0.01 -0.01 2 6 0.00 -0.03 -0.01 -0.00 0.01 -0.01 0.01 -0.03 0.06 3 6 0.17 0.06 -0.02 -0.01 0.01 0.10 -0.00 -0.01 -0.03 4 6 0.19 -0.05 -0.00 -0.02 0.01 -0.02 -0.01 0.00 -0.04 5 6 0.19 -0.14 0.04 -0.01 0.02 0.08 -0.01 -0.00 -0.00 6 6 -0.14 -0.11 0.00 0.01 -0.01 -0.10 -0.00 0.00 0.04 7 6 -0.03 0.08 -0.03 0.00 -0.02 -0.05 0.01 0.01 0.01 8 6 -0.05 0.15 -0.04 -0.00 -0.02 -0.09 -0.00 0.01 -0.01 9 1 -0.13 0.07 0.16 0.02 0.07 0.38 0.00 0.04 0.11 10 1 0.25 0.08 0.15 0.02 0.10 0.68 0.02 -0.01 -0.10 11 1 -0.17 -0.00 0.13 0.03 0.08 0.49 -0.00 -0.06 -0.19 12 35 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.07 -0.04 0.02 -0.01 -0.02 -0.16 0.02 0.06 0.26 14 6 0.08 -0.11 -0.09 -0.01 0.01 -0.01 -0.03 0.04 -0.07 15 6 -0.06 -0.08 -0.03 -0.00 0.00 -0.01 -0.01 0.03 -0.04 16 1 -0.30 -0.05 0.06 -0.04 -0.04 0.02 -0.21 -0.18 0.07 17 1 -0.29 -0.07 0.08 0.07 0.02 0.01 0.27 0.11 0.07 18 1 0.18 0.20 0.05 -0.00 -0.03 0.03 0.05 -0.05 0.11 19 1 0.13 -0.11 -0.03 0.05 -0.09 0.17 0.22 -0.34 0.69 20 1 -0.20 0.20 0.15 0.04 -0.02 0.01 0.01 -0.01 0.04 21 1 -0.13 0.11 0.10 0.07 -0.05 -0.02 0.05 -0.05 -0.01 22 1 -0.15 0.16 0.13 -0.00 0.01 0.03 -0.01 0.02 0.04 22 23 24 A A A Frequencies -- 910.7253 917.1686 927.9387 Red. masses -- 1.4953 1.5819 2.0071 Frc consts -- 0.7307 0.7840 1.0183 IR Inten -- 5.5855 3.6337 9.1258 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.01 0.03 -0.00 -0.01 -0.09 -0.04 2 6 0.04 0.03 -0.01 0.04 0.05 -0.02 -0.12 -0.04 -0.03 3 6 0.00 0.01 0.04 0.01 0.02 0.08 -0.02 -0.01 0.07 4 6 -0.02 -0.02 -0.14 -0.02 -0.00 -0.06 0.05 -0.05 -0.09 5 6 -0.02 0.03 0.06 -0.03 0.02 -0.01 0.09 -0.04 0.03 6 6 0.01 -0.00 -0.07 0.02 0.03 0.10 -0.03 -0.01 0.02 7 6 -0.00 -0.02 0.02 -0.01 -0.03 0.00 0.01 0.07 -0.01 8 6 0.00 -0.00 0.06 -0.00 -0.04 -0.11 -0.01 0.04 -0.04 9 1 -0.01 -0.08 -0.37 0.03 0.07 0.58 -0.00 0.08 0.14 10 1 -0.05 -0.03 -0.08 -0.05 -0.02 0.07 0.11 0.06 -0.02 11 1 0.03 0.07 0.38 -0.01 -0.08 -0.58 -0.04 -0.01 -0.12 12 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 13 1 -0.01 0.16 0.75 -0.03 0.07 0.29 0.09 0.07 0.52 14 6 0.04 -0.01 -0.01 0.05 -0.01 0.00 -0.08 -0.00 0.05 15 6 -0.04 -0.04 -0.00 -0.04 -0.06 0.00 0.08 0.08 0.04 16 1 -0.09 -0.02 0.01 -0.08 0.02 0.00 0.32 0.11 -0.06 17 1 -0.12 -0.04 0.02 -0.21 -0.07 0.02 0.18 0.04 -0.09 18 1 0.01 0.03 0.00 0.01 0.05 -0.02 -0.08 -0.07 -0.05 19 1 0.04 0.05 -0.06 0.01 0.12 -0.20 -0.16 0.09 -0.16 20 1 0.06 -0.09 -0.06 0.09 -0.11 -0.07 -0.16 0.25 0.19 21 1 -0.08 0.01 0.05 -0.08 -0.00 0.06 0.33 -0.08 -0.18 22 1 -0.08 0.02 0.04 -0.11 0.02 0.04 0.24 -0.02 -0.07 25 26 27 A A A Frequencies -- 985.1897 1009.5319 1015.3470 Red. masses -- 1.3349 2.0496 4.1153 Frc consts -- 0.7634 1.2307 2.4996 IR Inten -- 0.1920 11.9468 5.2860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.08 -0.09 -0.05 -0.05 0.05 0.04 2 6 0.01 -0.00 -0.00 -0.12 0.08 0.05 0.06 -0.05 -0.04 3 6 0.00 -0.00 -0.01 -0.04 -0.01 -0.02 0.02 0.01 0.02 4 6 -0.00 -0.00 -0.02 0.02 0.07 -0.00 -0.02 0.30 -0.06 5 6 -0.00 0.00 -0.00 0.07 -0.04 0.00 0.01 -0.03 0.01 6 6 0.00 0.01 0.07 -0.09 -0.03 0.01 -0.23 -0.10 0.03 7 6 -0.00 -0.02 -0.13 0.00 0.04 -0.01 -0.01 0.04 -0.00 8 6 0.00 0.01 0.08 0.08 -0.06 0.02 0.24 -0.20 0.02 9 1 -0.02 -0.08 -0.48 0.07 -0.07 -0.06 0.19 -0.28 0.06 10 1 0.03 0.12 0.73 -0.00 0.05 0.02 -0.12 0.04 -0.02 11 1 -0.01 -0.07 -0.42 -0.11 0.01 0.00 -0.24 -0.11 0.03 12 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.00 0.01 0.07 0.03 0.06 -0.05 -0.19 0.35 0.02 14 6 -0.00 -0.00 -0.00 -0.00 0.08 0.04 0.01 -0.05 -0.03 15 6 0.00 0.00 0.00 -0.00 -0.10 -0.05 -0.01 0.06 0.04 16 1 0.01 -0.00 -0.00 -0.36 0.03 0.07 0.26 0.01 -0.05 17 1 0.02 0.00 -0.01 -0.38 -0.06 0.16 0.21 0.02 -0.12 18 1 -0.01 -0.01 -0.00 0.31 0.32 0.04 -0.22 -0.21 -0.05 19 1 -0.01 -0.02 0.00 0.28 0.43 0.16 -0.16 -0.28 -0.09 20 1 -0.01 0.01 -0.00 0.06 -0.05 -0.06 -0.05 0.05 0.04 21 1 -0.01 0.02 0.00 0.10 -0.04 -0.08 -0.06 0.05 0.04 22 1 0.00 -0.00 -0.00 0.15 -0.11 -0.11 -0.05 0.05 0.04 28 29 30 A A A Frequencies -- 1058.2783 1063.9564 1075.4041 Red. masses -- 1.5122 1.5787 1.8977 Frc consts -- 0.9979 1.0529 1.2931 IR Inten -- 7.7251 1.5225 13.1944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 0.12 -0.01 -0.03 0.03 -0.11 -0.06 -0.08 2 6 -0.00 0.06 -0.09 -0.00 0.03 -0.05 0.06 0.02 0.07 3 6 0.03 0.04 0.00 0.01 0.01 -0.00 0.07 0.05 -0.04 4 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 5 6 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.07 0.05 -0.01 6 6 -0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.04 0.02 -0.00 7 6 -0.01 -0.05 0.01 -0.01 -0.02 0.00 -0.01 -0.10 0.02 8 6 0.02 -0.00 -0.01 0.02 -0.01 -0.00 0.04 -0.00 0.00 9 1 0.06 0.05 0.02 0.03 0.02 0.00 0.10 0.06 -0.03 10 1 -0.05 -0.05 0.00 -0.03 -0.02 0.00 -0.03 -0.10 0.01 11 1 -0.05 0.10 -0.01 -0.03 0.05 -0.01 -0.09 0.13 -0.01 12 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 -0.02 0.03 -0.02 -0.00 0.00 0.01 -0.03 -0.04 14 6 0.02 0.04 -0.04 0.06 -0.05 0.13 0.08 0.07 -0.01 15 6 -0.02 -0.02 0.03 -0.06 0.06 -0.13 -0.07 -0.04 0.02 16 1 0.09 0.08 -0.03 -0.39 -0.45 0.09 0.01 -0.00 -0.01 17 1 -0.10 -0.08 -0.06 0.46 0.27 0.19 -0.08 -0.07 -0.04 18 1 -0.10 -0.03 -0.07 0.08 -0.16 0.27 -0.15 -0.10 -0.03 19 1 0.10 -0.15 0.25 -0.07 0.14 -0.27 0.07 0.09 -0.05 20 1 -0.27 0.28 -0.10 -0.09 0.11 0.01 -0.20 0.29 0.41 21 1 -0.20 0.39 0.00 -0.00 0.09 -0.02 0.52 -0.25 -0.26 22 1 0.41 -0.30 -0.41 0.12 -0.07 -0.10 0.14 0.21 0.19 31 32 33 A A A Frequencies -- 1095.4494 1122.5459 1144.0441 Red. masses -- 2.0963 1.5982 2.4544 Frc consts -- 1.4821 1.1866 1.8927 IR Inten -- 15.4868 1.4437 2.4264 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.02 0.03 -0.01 0.05 0.02 -0.01 2 6 -0.03 -0.02 -0.01 -0.01 -0.03 0.02 -0.07 0.03 0.04 3 6 -0.00 -0.03 0.01 -0.01 0.04 0.00 -0.17 -0.06 -0.00 4 6 0.09 0.01 -0.01 -0.05 -0.08 0.02 0.02 -0.04 0.01 5 6 -0.12 0.15 -0.02 0.07 -0.04 0.00 0.07 -0.04 0.00 6 6 -0.14 -0.05 0.01 -0.05 0.09 -0.01 -0.04 0.01 -0.00 7 6 0.05 -0.11 0.02 -0.02 -0.07 0.01 0.03 0.05 -0.01 8 6 0.03 0.06 -0.01 0.11 0.03 -0.01 -0.00 0.01 0.00 9 1 0.19 0.28 -0.05 0.35 0.34 -0.07 0.13 0.19 -0.05 10 1 0.50 -0.17 0.01 -0.15 -0.06 0.02 0.17 0.03 -0.01 11 1 -0.18 -0.02 0.01 -0.29 0.64 -0.10 -0.10 0.16 -0.02 12 35 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.63 -0.04 0.02 -0.31 -0.07 0.02 0.32 -0.09 -0.05 14 6 -0.06 -0.03 0.01 -0.05 -0.03 -0.01 0.21 0.01 -0.06 15 6 0.04 0.01 -0.01 0.04 0.01 -0.01 -0.14 0.03 0.07 16 1 -0.01 0.02 0.01 0.01 0.03 0.00 0.15 -0.11 -0.02 17 1 0.01 0.02 0.02 0.01 0.01 0.01 0.12 -0.02 -0.14 18 1 0.11 0.09 0.01 0.09 0.07 0.00 -0.50 -0.42 -0.05 19 1 -0.04 0.04 -0.03 -0.07 -0.09 0.01 0.24 0.03 -0.03 20 1 0.09 -0.11 -0.09 0.10 -0.12 -0.04 0.15 -0.18 -0.12 21 1 -0.11 0.01 0.06 -0.07 -0.03 0.06 -0.03 -0.01 0.03 22 1 -0.08 -0.02 -0.01 -0.10 0.02 0.04 -0.03 -0.02 -0.03 34 35 36 A A A Frequencies -- 1198.2555 1279.3316 1294.5512 Red. masses -- 1.1502 2.9330 3.6944 Frc consts -- 0.9730 2.8283 3.6478 IR Inten -- 0.1471 16.9295 1.5197 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.08 -0.02 0.02 0.04 0.01 -0.01 2 6 0.00 0.00 -0.00 0.26 0.05 -0.05 -0.08 -0.01 0.04 3 6 0.01 0.01 -0.00 -0.23 -0.06 0.02 -0.03 0.31 -0.04 4 6 -0.03 0.01 -0.00 -0.01 0.01 0.00 0.17 -0.03 0.00 5 6 -0.01 -0.01 0.00 0.03 -0.10 0.02 -0.14 -0.18 0.03 6 6 -0.01 0.05 -0.01 -0.00 0.02 -0.00 -0.03 0.12 -0.02 7 6 0.08 -0.00 -0.00 0.06 0.08 -0.01 0.13 -0.04 0.00 8 6 -0.04 -0.05 0.01 -0.04 -0.05 0.01 -0.04 -0.11 0.02 9 1 -0.32 -0.41 0.08 0.15 0.21 -0.03 -0.18 -0.30 0.06 10 1 0.68 -0.07 -0.02 0.07 0.08 -0.02 -0.54 0.03 0.02 11 1 -0.17 0.42 -0.06 -0.07 0.19 -0.03 0.00 0.05 -0.00 12 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.20 0.02 0.00 0.56 -0.05 -0.01 0.53 -0.06 0.01 14 6 0.00 0.00 0.00 -0.04 0.06 0.04 -0.02 -0.05 -0.02 15 6 -0.00 -0.00 -0.00 0.03 -0.06 -0.04 0.01 0.02 0.00 16 1 -0.00 -0.00 0.00 -0.13 0.06 0.00 0.04 -0.01 -0.00 17 1 -0.00 0.00 0.00 -0.11 -0.02 0.10 0.05 0.01 -0.02 18 1 0.00 0.00 0.00 0.21 0.17 0.01 0.01 0.01 0.00 19 1 -0.01 -0.01 -0.00 -0.30 -0.27 -0.04 -0.08 -0.12 -0.05 20 1 -0.02 0.03 -0.01 -0.15 0.17 0.17 0.07 -0.06 -0.06 21 1 0.00 0.01 -0.00 0.06 0.06 -0.07 -0.03 -0.03 0.03 22 1 -0.00 -0.00 0.00 0.12 0.08 0.06 -0.07 -0.02 -0.00 37 38 39 A A A Frequencies -- 1337.5468 1375.8853 1409.9182 Red. masses -- 1.5687 1.3518 1.3915 Frc consts -- 1.6535 1.5078 1.6297 IR Inten -- 0.5495 0.2521 1.5603 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.08 -0.06 -0.05 2 6 -0.01 -0.02 -0.00 0.07 -0.10 -0.07 -0.03 0.04 0.03 3 6 0.04 0.00 -0.00 0.00 -0.01 0.01 -0.03 0.03 -0.01 4 6 -0.12 0.02 -0.00 0.02 0.02 -0.00 -0.01 -0.03 0.01 5 6 -0.00 -0.01 0.00 -0.04 -0.04 0.01 0.05 0.04 -0.01 6 6 0.07 -0.11 0.01 -0.00 0.03 -0.00 -0.02 0.00 0.00 7 6 -0.06 0.01 0.00 0.03 0.01 -0.00 -0.02 -0.02 0.00 8 6 0.08 0.09 -0.02 -0.03 -0.01 0.00 0.03 0.00 -0.00 9 1 -0.26 -0.36 0.07 0.08 0.13 -0.02 -0.04 -0.09 0.01 10 1 -0.26 0.03 0.01 -0.03 0.02 -0.00 0.05 -0.03 0.00 11 1 -0.17 0.46 -0.07 -0.02 0.07 -0.01 0.05 -0.15 0.02 12 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.64 -0.05 -0.00 -0.04 0.03 -0.01 -0.01 -0.04 0.00 14 6 -0.01 -0.01 -0.00 -0.05 -0.01 0.01 0.03 0.00 -0.01 15 6 -0.00 0.01 0.00 -0.05 0.01 0.02 -0.08 -0.06 -0.01 16 1 0.03 -0.01 -0.01 0.19 0.04 -0.06 0.27 0.22 -0.17 17 1 0.03 0.00 -0.01 0.19 0.03 -0.03 0.35 0.08 0.11 18 1 -0.01 -0.00 0.01 0.01 0.07 0.04 0.22 0.28 0.10 19 1 0.06 0.09 0.01 0.48 0.67 0.19 -0.14 -0.23 -0.06 20 1 -0.02 0.05 0.01 -0.09 0.18 0.10 -0.12 0.31 0.12 21 1 -0.04 0.01 0.01 -0.20 0.07 0.06 -0.32 0.20 0.02 22 1 -0.05 0.00 0.03 -0.14 0.04 0.12 -0.23 0.10 0.30 40 41 42 A A A Frequencies -- 1421.7688 1449.2669 1481.4155 Red. masses -- 1.2146 2.6093 1.0477 Frc consts -- 1.4466 3.2291 1.3548 IR Inten -- 1.3265 18.3558 1.5401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.04 -0.04 0.05 0.02 0.00 -0.00 0.02 2 6 -0.00 -0.01 -0.00 0.09 -0.05 -0.03 0.01 -0.01 0.00 3 6 0.01 -0.01 0.00 -0.14 0.15 -0.01 -0.01 -0.00 0.00 4 6 0.00 0.01 -0.00 -0.07 -0.12 0.02 0.00 -0.00 0.00 5 6 -0.01 -0.01 0.00 0.17 0.11 -0.02 0.00 0.00 -0.00 6 6 0.01 -0.01 0.00 -0.07 0.05 -0.00 -0.01 0.00 0.00 7 6 -0.00 0.01 -0.00 -0.04 -0.07 0.01 0.01 -0.00 0.00 8 6 -0.01 0.00 0.00 0.10 0.01 -0.01 0.00 0.00 -0.00 9 1 0.00 0.01 -0.00 -0.23 -0.43 0.08 -0.01 -0.01 0.00 10 1 -0.01 0.01 -0.00 0.13 -0.10 0.01 -0.03 0.00 0.00 11 1 -0.02 0.05 -0.01 0.16 -0.51 0.08 -0.00 -0.00 0.00 12 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.01 0.01 0.00 0.10 -0.15 0.01 -0.01 -0.00 0.00 14 6 0.01 0.01 -0.00 -0.05 -0.02 0.00 -0.01 0.01 -0.01 15 6 -0.08 -0.06 -0.01 0.01 0.02 0.01 -0.00 0.02 -0.05 16 1 0.26 0.34 -0.17 0.00 -0.10 0.03 0.34 0.03 -0.15 17 1 0.39 0.13 0.21 -0.04 -0.03 -0.08 -0.39 0.12 0.36 18 1 0.19 0.25 0.08 -0.01 -0.02 0.01 0.12 -0.38 0.50 19 1 0.01 -0.00 -0.01 0.20 0.27 0.11 0.02 0.00 0.03 20 1 0.14 -0.28 -0.09 0.05 -0.09 0.03 -0.10 0.06 -0.25 21 1 0.29 -0.28 0.02 0.10 -0.19 0.06 0.17 0.06 -0.09 22 1 0.20 -0.15 -0.35 0.07 -0.09 -0.20 -0.18 -0.03 0.05 43 44 45 A A A Frequencies -- 1485.1283 1491.0056 1498.3566 Red. masses -- 1.0650 1.0561 1.0848 Frc consts -- 1.3839 1.3833 1.4349 IR Inten -- 7.2715 13.0358 9.3546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 -0.03 -0.01 -0.03 -0.04 -0.03 0.02 2 6 0.01 -0.03 -0.00 -0.01 -0.01 -0.01 0.01 0.03 0.02 3 6 -0.01 0.01 0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 5 6 0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 6 6 -0.01 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 7 6 0.02 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 8 6 0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 9 1 -0.04 -0.05 0.02 0.01 -0.01 0.01 0.01 0.00 0.01 10 1 -0.06 -0.00 0.00 0.05 -0.01 -0.00 0.03 -0.00 -0.00 11 1 -0.01 -0.02 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 12 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.03 -0.01 0.00 0.04 -0.01 0.00 0.02 -0.00 -0.00 14 6 -0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 15 6 0.03 -0.03 0.00 0.01 0.00 -0.02 -0.03 0.02 0.02 16 1 -0.31 0.43 0.05 0.03 0.19 -0.04 0.21 -0.32 -0.02 17 1 0.18 0.14 0.27 -0.08 0.11 0.26 0.06 -0.13 -0.33 18 1 -0.25 -0.08 -0.31 -0.05 -0.20 0.09 0.20 0.25 0.10 19 1 0.04 0.07 -0.00 0.04 0.03 0.02 0.03 0.04 0.00 20 1 -0.08 -0.05 -0.37 0.27 -0.31 0.37 0.06 -0.27 -0.32 21 1 0.23 0.30 -0.21 -0.30 0.23 0.00 0.24 0.40 -0.27 22 1 -0.10 0.11 0.22 0.52 0.28 0.14 0.18 0.21 0.24 46 47 48 A A A Frequencies -- 1508.4102 1592.9634 1626.2551 Red. masses -- 2.1217 5.1268 5.7258 Frc consts -- 2.8443 7.6649 8.9221 IR Inten -- 25.0171 45.3167 37.4544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 2 6 0.03 0.01 -0.01 -0.03 -0.01 -0.01 0.03 0.03 0.00 3 6 -0.11 -0.07 0.01 0.12 -0.23 0.03 -0.19 -0.12 0.02 4 6 0.11 -0.03 0.00 -0.18 0.10 -0.01 0.28 0.05 -0.02 5 6 -0.01 0.12 -0.02 0.06 -0.16 0.02 -0.19 -0.18 0.04 6 6 -0.05 -0.11 0.02 -0.17 0.30 -0.04 0.09 0.12 -0.02 7 6 0.18 -0.02 -0.00 0.20 -0.16 0.02 -0.27 -0.07 0.02 8 6 -0.02 0.09 -0.01 -0.01 0.19 -0.03 0.26 0.23 -0.05 9 1 -0.31 -0.27 0.06 -0.30 -0.17 0.04 -0.25 -0.44 0.08 10 1 -0.60 0.07 0.01 -0.32 -0.12 0.03 0.32 -0.15 0.01 11 1 -0.22 0.21 -0.03 0.16 -0.48 0.07 0.19 -0.06 -0.00 12 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 -0.45 0.02 0.00 0.30 0.05 -0.00 -0.35 0.12 -0.02 14 6 0.01 0.02 0.00 0.03 0.04 0.01 -0.00 -0.01 -0.01 15 6 -0.01 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 16 1 0.04 -0.07 -0.01 0.02 -0.04 -0.00 -0.00 0.02 -0.00 17 1 -0.02 -0.03 -0.05 -0.02 -0.03 -0.03 -0.01 0.01 0.02 18 1 0.05 0.04 0.04 0.04 0.04 0.02 -0.01 -0.01 -0.00 19 1 -0.00 -0.01 0.01 -0.09 -0.08 -0.05 0.02 0.01 0.01 20 1 0.06 -0.07 0.12 0.02 -0.03 0.04 -0.01 0.03 0.03 21 1 -0.08 0.03 0.01 -0.04 0.02 0.00 -0.01 -0.01 0.00 22 1 0.15 0.06 0.01 0.06 0.02 0.00 0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1699.3260 3012.9157 3023.7712 Red. masses -- 5.8731 1.0411 1.0431 Frc consts -- 9.9924 5.5684 5.6190 IR Inten -- 4.6239 38.6077 18.7223 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.00 -0.00 -0.00 0.02 -0.05 -0.01 2 6 0.10 0.42 0.16 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.03 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 -0.01 0.04 -0.01 0.00 -0.00 -0.00 0.02 -0.01 0.00 10 1 -0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 1 0.01 0.01 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.16 -0.41 -0.15 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 0.04 0.05 0.01 -0.03 -0.04 -0.02 0.00 0.01 0.00 16 1 0.07 0.21 -0.03 0.22 0.09 0.65 -0.02 -0.01 -0.06 17 1 0.14 0.11 0.14 -0.10 0.58 -0.27 0.01 -0.05 0.03 18 1 -0.16 -0.18 -0.05 0.22 -0.15 -0.16 0.00 0.00 0.00 19 1 0.41 0.26 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.01 20 1 -0.10 0.18 0.11 -0.03 -0.02 0.01 -0.24 -0.16 0.06 21 1 0.12 -0.21 0.01 0.02 0.02 0.04 0.20 0.18 0.47 22 1 0.01 -0.13 -0.16 -0.01 0.04 -0.03 -0.20 0.61 -0.45 52 53 54 A A A Frequencies -- 3046.6298 3066.2101 3108.0572 Red. masses -- 1.0987 1.0972 1.0952 Frc consts -- 6.0086 6.0775 6.2331 IR Inten -- 16.2583 14.9918 5.8409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.03 0.02 -0.08 0.02 0.02 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 15 6 0.03 -0.04 0.08 -0.00 0.00 0.00 -0.05 0.05 0.04 16 1 -0.22 -0.12 -0.64 -0.00 -0.00 -0.01 -0.07 -0.01 -0.16 17 1 -0.11 0.66 -0.28 0.00 -0.01 0.01 0.02 -0.16 0.09 18 1 0.02 -0.02 0.01 0.01 -0.01 -0.01 0.60 -0.39 -0.43 19 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.24 0.15 0.16 20 1 0.00 0.00 -0.00 -0.12 -0.07 0.01 -0.26 -0.17 0.06 21 1 0.00 0.00 0.00 0.30 0.30 0.68 -0.04 -0.04 -0.11 22 1 -0.00 -0.00 0.00 0.14 -0.47 0.32 0.02 -0.05 0.04 55 56 57 A A A Frequencies -- 3126.3202 3135.2696 3169.1270 Red. masses -- 1.0926 1.0895 1.0875 Frc consts -- 6.2918 6.3100 6.4351 IR Inten -- 15.9493 34.2381 7.4889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.08 0.01 8 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 -0.00 9 1 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.29 -0.22 0.03 10 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.10 0.89 -0.15 11 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.19 -0.08 0.02 12 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.02 0.00 0.00 0.04 -0.01 0.00 0.02 -0.00 14 6 0.02 -0.02 -0.02 -0.05 0.04 0.04 -0.00 0.00 0.00 15 6 -0.01 0.01 0.01 -0.02 0.02 0.02 -0.00 0.00 0.00 16 1 -0.01 0.00 -0.02 -0.04 -0.01 -0.08 -0.00 -0.00 -0.00 17 1 0.00 -0.03 0.01 0.01 -0.09 0.05 -0.00 -0.00 0.00 18 1 0.15 -0.10 -0.11 0.29 -0.19 -0.21 0.00 -0.00 -0.00 19 1 -0.29 0.18 0.19 0.64 -0.39 -0.41 0.00 -0.00 -0.00 20 1 0.71 0.45 -0.17 0.22 0.14 -0.05 -0.01 -0.00 0.00 21 1 0.08 0.07 0.20 0.02 0.02 0.06 -0.00 0.00 -0.00 22 1 -0.05 0.09 -0.08 -0.02 0.03 -0.03 0.00 -0.01 0.01 58 59 60 A A A Frequencies -- 3191.3802 3201.7049 3203.4180 Red. masses -- 1.0915 1.0904 1.0940 Frc consts -- 6.5496 6.5859 6.6147 IR Inten -- 9.5024 0.6074 2.0357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 -0.01 -0.08 0.02 0.00 0.03 -0.01 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.07 -0.03 0.01 7 6 0.01 0.03 -0.00 0.00 -0.01 0.00 -0.00 -0.03 0.00 8 6 -0.06 0.05 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 9 1 0.73 -0.55 0.06 -0.03 0.02 -0.00 -0.12 0.09 -0.01 10 1 -0.04 -0.31 0.05 0.01 0.06 -0.01 0.03 0.26 -0.04 11 1 0.22 0.10 -0.02 0.27 0.11 -0.03 0.82 0.35 -0.09 12 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.00 -0.02 0.00 0.09 0.93 -0.19 -0.03 -0.29 0.06 14 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.03 0.02 0.02 0.01 -0.01 -0.01 20 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 21 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 1 0.01 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 35 and mass 78.91834 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 210.00441 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1272.561810 4764.353987 5868.375472 X 0.999147 0.040945 -0.005409 Y -0.040883 0.999102 0.011165 Z 0.005861 -0.010935 0.999923 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06806 0.01818 0.01476 Rotational constants (GHZ): 1.41820 0.37880 0.30754 Zero-point vibrational energy 468530.2 (Joules/Mol) 111.98141 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.25 137.34 150.86 160.83 210.00 (Kelvin) 251.19 327.05 411.86 419.71 468.77 543.82 570.10 656.86 736.21 859.22 879.07 977.14 1016.14 1108.95 1142.22 1249.14 1310.33 1319.60 1335.10 1417.47 1452.49 1460.86 1522.63 1530.80 1547.27 1576.11 1615.09 1646.02 1724.02 1840.67 1862.57 1924.43 1979.59 2028.56 2045.61 2085.17 2131.43 2136.77 2145.22 2155.80 2170.27 2291.92 2339.82 2444.95 4334.91 4350.53 4383.42 4411.59 4471.80 4498.08 4510.95 4559.67 4591.68 4606.54 4609.00 Zero-point correction= 0.178454 (Hartree/Particle) Thermal correction to Energy= 0.189773 Thermal correction to Enthalpy= 0.190717 Thermal correction to Gibbs Free Energy= 0.139682 Sum of electronic and zero-point Energies= -2961.754021 Sum of electronic and thermal Energies= -2961.742702 Sum of electronic and thermal Enthalpies= -2961.741758 Sum of electronic and thermal Free Energies= -2961.792792 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.084 41.420 107.411 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.930 Rotational 0.889 2.981 31.942 Vibrational 117.307 35.459 33.539 Vibration 1 0.594 1.981 5.269 Vibration 2 0.603 1.952 3.545 Vibration 3 0.605 1.945 3.362 Vibration 4 0.607 1.940 3.238 Vibration 5 0.617 1.907 2.724 Vibration 6 0.627 1.874 2.386 Vibration 7 0.651 1.799 1.900 Vibration 8 0.684 1.699 1.496 Vibration 9 0.687 1.689 1.464 Vibration 10 0.710 1.624 1.281 Vibration 11 0.748 1.517 1.047 Vibration 12 0.763 1.478 0.977 Vibration 13 0.815 1.346 0.776 Vibration 14 0.867 1.224 0.630 Vibration 15 0.955 1.038 0.455 Vibration 16 0.970 1.009 0.431 Q Log10(Q) Ln(Q) Total Bot 0.563190D-64 -64.249345 -147.939585 Total V=0 0.681709D+18 17.833599 41.063379 Vib (Bot) 0.220502D-78 -78.656588 -181.113486 Vib (Bot) 1 0.519984D+01 0.715990 1.648627 Vib (Bot) 2 0.215187D+01 0.332816 0.766337 Vib (Bot) 3 0.195545D+01 0.291246 0.670619 Vib (Bot) 4 0.183154D+01 0.262816 0.605156 Vib (Bot) 5 0.139083D+01 0.143274 0.329900 Vib (Bot) 6 0.115254D+01 0.061656 0.141969 Vib (Bot) 7 0.867478D+00 -0.061741 -0.142165 Vib (Bot) 8 0.669409D+00 -0.174308 -0.401360 Vib (Bot) 9 0.654943D+00 -0.183797 -0.423207 Vib (Bot) 10 0.574953D+00 -0.240368 -0.553467 Vib (Bot) 11 0.479035D+00 -0.319633 -0.735982 Vib (Bot) 12 0.451051D+00 -0.345775 -0.796176 Vib (Bot) 13 0.373625D+00 -0.427564 -0.984503 Vib (Bot) 14 0.317850D+00 -0.497778 -1.146176 Vib (Bot) 15 0.250759D+00 -0.600743 -1.383262 Vib (Bot) 16 0.241626D+00 -0.616857 -1.420366 Vib (V=0) 0.266905D+04 3.426356 7.889477 Vib (V=0) 1 0.572382D+01 0.757686 1.744636 Vib (V=0) 2 0.270920D+01 0.432840 0.996652 Vib (V=0) 3 0.251836D+01 0.401118 0.923608 Vib (V=0) 4 0.239856D+01 0.379951 0.874868 Vib (V=0) 5 0.197797D+01 0.296220 0.682073 Vib (V=0) 6 0.175632D+01 0.244605 0.563223 Vib (V=0) 7 0.150126D+01 0.176455 0.406304 Vib (V=0) 8 0.133553D+01 0.125653 0.289327 Vib (V=0) 9 0.132398D+01 0.121883 0.280646 Vib (V=0) 10 0.126195D+01 0.101043 0.232660 Vib (V=0) 11 0.119244D+01 0.076437 0.176002 Vib (V=0) 12 0.117338D+01 0.069440 0.159892 Vib (V=0) 13 0.112418D+01 0.050834 0.117050 Vib (V=0) 14 0.109248D+01 0.038412 0.088447 Vib (V=0) 15 0.105936D+01 0.025042 0.057662 Vib (V=0) 16 0.105532D+01 0.023385 0.053846 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119618D+09 8.077797 18.599814 Rotational 0.213524D+07 6.329446 14.574088 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003408 -0.000003884 -0.000003529 2 6 0.000006898 0.000004090 0.000008269 3 6 -0.000005303 -0.000001449 -0.000006788 4 6 0.000001804 0.000002857 0.000006222 5 6 0.000000140 -0.000000893 -0.000001837 6 6 -0.000000418 0.000002145 -0.000000064 7 6 -0.000000983 -0.000000203 -0.000001275 8 6 0.000003668 -0.000001680 0.000002328 9 1 -0.000001048 0.000000114 -0.000000274 10 1 0.000000221 0.000000688 -0.000000339 11 1 0.000000371 0.000000333 -0.000000177 12 35 0.000000102 0.000000482 0.000000011 13 1 -0.000001530 -0.000000807 -0.000002150 14 6 -0.000007079 -0.000002410 -0.000010204 15 6 0.000003931 -0.000001066 -0.000003534 16 1 0.000001637 0.000001438 0.000001990 17 1 0.000000860 -0.000001606 0.000001026 18 1 -0.000001012 -0.000000798 0.000005778 19 1 0.000000254 0.000000085 0.000002836 20 1 -0.000000164 0.000001683 0.000001286 21 1 0.000000017 -0.000000098 -0.000000727 22 1 0.000001043 0.000000979 0.000001155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010204 RMS 0.000003003 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008004 RMS 0.000001792 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 --- 0.00087 0.00119 0.00382 0.01565 0.01566 Eigenvalues --- 0.01679 0.01764 0.02093 0.02231 0.02318 Eigenvalues --- 0.02481 0.02569 0.02643 0.02846 0.02927 Eigenvalues --- 0.05541 0.05646 0.05830 0.05904 0.11039 Eigenvalues --- 0.11513 0.11775 0.11825 0.11929 0.12237 Eigenvalues --- 0.12599 0.13702 0.14237 0.14258 0.14513 Eigenvalues --- 0.15853 0.17519 0.17776 0.18839 0.19407 Eigenvalues --- 0.19857 0.23016 0.24861 0.25685 0.29394 Eigenvalues --- 0.30868 0.32363 0.32457 0.32720 0.32916 Eigenvalues --- 0.33481 0.34119 0.34501 0.35141 0.35516 Eigenvalues --- 0.36097 0.36247 0.36428 0.37733 0.41100 Eigenvalues --- 0.42396 0.45309 0.45893 0.50236 0.60447 Angle between quadratic step and forces= 78.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010465 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85374 0.00000 0.00000 0.00001 0.00001 2.85376 R2 2.05603 -0.00000 0.00000 -0.00000 -0.00000 2.05603 R3 2.06559 0.00000 0.00000 0.00000 0.00000 2.06560 R4 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06804 R5 2.81446 -0.00000 0.00000 -0.00002 -0.00002 2.81444 R6 2.53341 -0.00000 0.00000 -0.00000 -0.00000 2.53341 R7 2.64980 0.00000 0.00000 0.00001 0.00001 2.64981 R8 2.64716 0.00000 0.00000 0.00000 0.00000 2.64716 R9 2.61704 -0.00000 0.00000 -0.00000 -0.00000 2.61704 R10 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R11 2.62140 -0.00000 0.00000 -0.00000 -0.00000 2.62140 R12 3.63235 0.00000 0.00000 0.00000 0.00000 3.63236 R13 2.62770 0.00000 0.00000 0.00000 0.00000 2.62770 R14 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R15 2.62520 -0.00000 0.00000 -0.00000 -0.00000 2.62520 R16 2.04774 -0.00000 0.00000 -0.00000 -0.00000 2.04774 R17 2.04494 0.00000 0.00000 0.00000 0.00000 2.04495 R18 2.83091 -0.00001 0.00000 -0.00003 -0.00003 2.83088 R19 2.05361 0.00000 0.00000 0.00001 0.00001 2.05362 R20 2.06980 -0.00000 0.00000 -0.00001 -0.00001 2.06980 R21 2.06936 -0.00000 0.00000 0.00000 0.00000 2.06936 R22 2.05787 -0.00001 0.00000 -0.00002 -0.00002 2.05786 A1 1.95779 -0.00000 0.00000 -0.00002 -0.00002 1.95777 A2 1.93363 0.00000 0.00000 -0.00000 -0.00000 1.93363 A3 1.94517 -0.00000 0.00000 0.00000 0.00000 1.94517 A4 1.88627 -0.00000 0.00000 -0.00001 -0.00001 1.88626 A5 1.87081 0.00000 0.00000 0.00003 0.00003 1.87084 A6 1.86622 -0.00000 0.00000 -0.00001 -0.00001 1.86621 A7 2.02927 0.00000 0.00000 0.00002 0.00002 2.02930 A8 2.16066 -0.00000 0.00000 -0.00002 -0.00002 2.16064 A9 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A10 2.10908 -0.00000 0.00000 -0.00001 -0.00001 2.10907 A11 2.11608 0.00000 0.00000 0.00001 0.00001 2.11609 A12 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 A13 2.09894 -0.00000 0.00000 -0.00000 -0.00000 2.09894 A14 2.09291 -0.00000 0.00000 -0.00002 -0.00002 2.09289 A15 2.09106 0.00000 0.00000 0.00003 0.00003 2.09109 A16 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A17 2.07683 -0.00000 0.00000 -0.00000 -0.00000 2.07683 A18 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A19 2.06143 0.00000 0.00000 0.00000 0.00000 2.06144 A20 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A21 2.11310 -0.00000 0.00000 -0.00000 -0.00000 2.11310 A22 2.10898 -0.00000 0.00000 -0.00000 -0.00000 2.10898 A23 2.08311 -0.00000 0.00000 -0.00000 -0.00000 2.08311 A24 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A25 2.11205 -0.00000 0.00000 -0.00000 -0.00000 2.11204 A26 2.09323 -0.00000 0.00000 -0.00001 -0.00001 2.09322 A27 2.07776 0.00000 0.00000 0.00001 0.00001 2.07777 A28 2.24339 0.00001 0.00000 0.00004 0.00004 2.24344 A29 2.04641 -0.00000 0.00000 -0.00002 -0.00002 2.04639 A30 1.99315 -0.00000 0.00000 -0.00003 -0.00003 1.99313 A31 1.92933 -0.00000 0.00000 -0.00003 -0.00003 1.92931 A32 1.92756 -0.00000 0.00000 -0.00001 -0.00001 1.92755 A33 1.98296 0.00000 0.00000 0.00003 0.00003 1.98299 A34 1.85603 0.00000 0.00000 -0.00002 -0.00002 1.85601 A35 1.87973 0.00000 0.00000 0.00001 0.00001 1.87974 A36 1.88300 -0.00000 0.00000 0.00001 0.00001 1.88301 D1 -2.95521 0.00000 0.00000 0.00012 0.00012 -2.95510 D2 0.20445 0.00000 0.00000 0.00016 0.00016 0.20461 D3 -0.84563 -0.00000 0.00000 0.00009 0.00009 -0.84554 D4 2.31402 0.00000 0.00000 0.00014 0.00014 2.31416 D5 1.23010 -0.00000 0.00000 0.00008 0.00008 1.23019 D6 -1.89342 -0.00000 0.00000 0.00013 0.00013 -1.89329 D7 2.50632 0.00000 0.00000 -0.00004 -0.00004 2.50629 D8 -0.62629 -0.00000 0.00000 -0.00007 -0.00007 -0.62636 D9 -0.65259 -0.00000 0.00000 -0.00008 -0.00008 -0.65267 D10 2.49798 -0.00000 0.00000 -0.00011 -0.00011 2.49787 D11 -0.02283 0.00000 0.00000 -0.00001 -0.00001 -0.02284 D12 3.09396 0.00000 0.00000 0.00001 0.00001 3.09397 D13 3.13746 0.00000 0.00000 0.00004 0.00004 3.13749 D14 -0.02894 0.00000 0.00000 0.00005 0.00005 -0.02888 D15 3.12414 -0.00000 0.00000 -0.00001 -0.00001 3.12412 D16 -0.04250 -0.00000 0.00000 -0.00001 -0.00001 -0.04251 D17 -0.02614 0.00000 0.00000 0.00001 0.00001 -0.02613 D18 3.09041 0.00000 0.00000 0.00002 0.00002 3.09042 D19 -3.12315 0.00000 0.00000 0.00001 0.00001 -3.12314 D20 -0.00036 0.00000 0.00000 0.00001 0.00001 -0.00035 D21 0.02717 -0.00000 0.00000 -0.00002 -0.00002 0.02715 D22 -3.13323 -0.00000 0.00000 -0.00001 -0.00001 -3.13325 D23 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D24 3.13831 0.00000 0.00000 0.00001 0.00001 3.13832 D25 -3.10595 0.00000 0.00000 0.00000 0.00000 -3.10594 D26 0.02173 0.00000 0.00000 0.00001 0.00001 0.02174 D27 0.00473 -0.00000 0.00000 -0.00001 -0.00001 0.00472 D28 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D29 -3.12293 -0.00000 0.00000 -0.00002 -0.00002 -3.12295 D30 0.00872 0.00000 0.00000 -0.00000 -0.00000 0.00872 D31 -0.00385 0.00000 0.00000 0.00001 0.00001 -0.00385 D32 3.13915 0.00000 0.00000 0.00001 0.00001 3.13915 D33 -3.13547 -0.00000 0.00000 -0.00001 -0.00001 -3.13548 D34 0.00753 -0.00000 0.00000 -0.00001 -0.00001 0.00752 D35 -0.01244 0.00000 0.00000 0.00001 0.00001 -0.01243 D36 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D37 3.12773 0.00000 0.00000 0.00001 0.00001 3.12774 D38 0.00478 0.00000 0.00000 0.00000 0.00000 0.00479 D39 2.05126 0.00000 0.00000 0.00029 0.00029 2.05155 D40 -2.18274 -0.00000 0.00000 0.00024 0.00024 -2.18250 D41 -0.06427 0.00000 0.00000 0.00027 0.00027 -0.06400 D42 -1.06615 0.00000 0.00000 0.00027 0.00027 -1.06588 D43 0.98303 -0.00000 0.00000 0.00023 0.00023 0.98325 D44 3.10150 0.00000 0.00000 0.00025 0.00025 3.10175 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-1.319651D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 -DE/DX = 0.0 ! ! R2 R(1,20) 1.088 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4893 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3406 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4022 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3849 -DE/DX = 0.0 ! ! R10 R(4,13) 1.081 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,12) 1.9222 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3905 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0813 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3892 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4981 -DE/DX = 0.0 ! ! R19 R(14,19) 1.0867 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0953 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0951 -DE/DX = 0.0 ! ! R22 R(15,18) 1.089 -DE/DX = 0.0 ! ! A1 A(2,1,20) 112.173 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.7888 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.4501 -DE/DX = 0.0 ! ! A4 A(20,1,21) 108.0751 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.1893 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.9264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2689 -DE/DX = 0.0 ! ! A8 A(1,2,14) 123.7968 -DE/DX = 0.0 ! ! A9 A(3,2,14) 119.9263 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.8412 -DE/DX = 0.0 ! ! A11 A(2,3,8) 121.2427 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.9141 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2606 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.9151 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.8088 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.8484 -DE/DX = 0.0 ! ! A17 A(4,5,12) 118.9936 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.1534 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.1114 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.8144 -DE/DX = 0.0 ! ! A21 A(7,6,11) 121.0717 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.8357 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.3535 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.8108 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.0113 -DE/DX = 0.0 ! ! A26 A(3,8,9) 119.9332 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.0469 -DE/DX = 0.0 ! ! A28 A(2,14,15) 128.537 -DE/DX = 0.0 ! ! A29 A(2,14,19) 117.2504 -DE/DX = 0.0 ! ! A30 A(15,14,19) 114.1991 -DE/DX = 0.0 ! ! A31 A(14,15,16) 110.5426 -DE/DX = 0.0 ! ! A32 A(14,15,17) 110.4408 -DE/DX = 0.0 ! ! A33 A(14,15,18) 113.615 -DE/DX = 0.0 ! ! A34 A(16,15,17) 106.3425 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.7003 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.888 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -169.3213 -DE/DX = 0.0 ! ! D2 D(20,1,2,14) 11.7139 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -48.4513 -DE/DX = 0.0 ! ! D4 D(21,1,2,14) 132.5838 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 70.4797 -DE/DX = 0.0 ! ! D6 D(22,1,2,14) -108.4852 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 143.6017 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -35.8839 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) -37.3908 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 143.1235 -DE/DX = 0.0 ! ! D11 D(1,2,14,15) -1.3081 -DE/DX = 0.0 ! ! D12 D(1,2,14,19) 177.2708 -DE/DX = 0.0 ! ! D13 D(3,2,14,15) 179.763 -DE/DX = 0.0 ! ! D14 D(3,2,14,19) -1.6581 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 178.9998 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -2.4351 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) -1.4978 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) 177.0673 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) -178.9431 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) -0.0208 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) 1.5566 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) -179.5211 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.6091 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8119 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) -177.9576 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) 1.2452 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.2709 -DE/DX = 0.0 ! ! D28 D(4,5,6,11) 179.7011 -DE/DX = 0.0 ! ! D29 D(12,5,6,7) -178.9307 -DE/DX = 0.0 ! ! D30 D(12,5,6,11) 0.4995 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -0.2208 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) 179.86 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) -179.6494 -DE/DX = 0.0 ! ! D34 D(11,6,7,10) 0.4314 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) -0.713 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) -179.6447 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) 179.2058 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) 0.2741 -DE/DX = 0.0 ! ! D39 D(2,14,15,16) 117.5288 -DE/DX = 0.0 ! ! D40 D(2,14,15,17) -125.0619 -DE/DX = 0.0 ! ! D41 D(2,14,15,18) -3.6823 -DE/DX = 0.0 ! ! D42 D(19,14,15,16) -61.0861 -DE/DX = 0.0 ! ! D43 D(19,14,15,17) 56.3232 -DE/DX = 0.0 ! ! D44 D(19,14,15,18) 177.7027 -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 0.958670D+00 0.243670D+01 0.812795D+01 x -0.400317D+00 -0.101750D+01 -0.339403D+01 y -0.395478D+00 -0.100521D+01 -0.335300D+01 z -0.776139D+00 -0.197275D+01 -0.658038D+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 0.146231D+03 0.216692D+02 0.241102D+02 aniso 0.879778D+02 0.130370D+02 0.145056D+02 xx 0.179397D+03 0.265839D+02 0.295786D+02 yx -0.216949D+01 -0.321485D+00 -0.357700D+00 yy 0.106186D+03 0.157351D+02 0.175077D+02 zx 0.193550D+02 0.286811D+01 0.319121D+01 zy 0.287272D+02 0.425693D+01 0.473647D+01 zz 0.153109D+03 0.226884D+02 0.252443D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 0.00000000 6 -1.19165144 1.17724870 -2.31038967 6 0.56881797 1.93135633 -4.37273207 6 -0.12807235 1.67254469 -6.91611577 6 1.51144200 2.41730153 -8.81512511 6 3.87925450 3.41071356 -8.28753161 6 4.59304156 3.63897639 -5.76896329 6 2.97391808 2.89999925 -3.83918737 1 3.58100809 3.11199057 -1.89797716 1 6.43620552 4.40618119 -5.31358131 1 5.13785150 3.97374764 -9.79552877 35 0.48996235 2.02200854 -12.27840504 1 -1.93374102 0.84834093 -7.39886467 6 -3.67861537 1.59266542 -2.55661433 6 -5.75787539 0.98002582 -0.73579292 1 -6.70599155 2.70928366 -0.10743463 1 -7.20632477 -0.17689097 -1.65546855 1 -5.11575193 -0.02596968 0.94065873 1 -4.31006014 2.53085657 -4.27078924 1 -1.40028741 -0.81784164 1.26395432 1 1.32596701 -1.48982896 -0.53749708 1 1.06967609 1.39280394 1.09210231 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.958670D+00 0.243670D+01 0.812795D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.958670D+00 0.243670D+01 0.812795D+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 0.146231D+03 0.216692D+02 0.241102D+02 aniso 0.879778D+02 0.130370D+02 0.145056D+02 xx 0.162200D+03 0.240356D+02 0.267432D+02 yx 0.161957D+02 0.239995D+01 0.267030D+01 yy 0.952564D+02 0.141155D+02 0.157057D+02 zx -0.146622D+02 -0.217271D+01 -0.241747D+01 zy -0.796137D+01 -0.117975D+01 -0.131265D+01 zz 0.181235D+03 0.268563D+02 0.298817D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C10H11Br1\ANZOVINO\24-S ep-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C10H11Br Wittig prod E isomer conf 2 THF\\0,1\C,0.,0., 0.\C,0.,0.,1.510135665\C,1.3355390121,0.,2.1692971258\C,1.5512721747,0 .7144042358,3.3564320454\C,2.7924091282,0.6893244292,3.9703043619\C,3. 8581253164,-0.021379318,3.4379158462\C,3.6544165717,-0.716572034,2.251 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THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 1 hours 34 minutes 55.0 seconds. Elapsed time: 0 days 0 hours 5 minutes 58.3 seconds. File lengths (MBytes): RWF= 315 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 16:27:03 2026.