Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395857/Gau-914573.inp" -scrdir="/scratch/webmo-1704971/395857/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 914574. 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 1-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq ---------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=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; 1/5=1,11=1,18=20,26=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; --------------------------------- C8H11B Markovnikov BH3 styrene TS --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 H 9 B10 8 A9 5 D8 0 H 8 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 8 B16 2 A15 3 D14 0 B 9 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 19 A18 1 D17 0 Variables: B1 1.39026 B2 1.39262 B3 1.38806 B4 1.39818 B5 1.38977 B6 1.08457 B7 1.48126 B8 1.4063 B9 1.08018 B10 1.08061 B11 1.08343 B12 1.08243 B13 1.08342 B14 1.08337 B15 1.08336 B16 1.76021 B17 1.72992 B18 1.19465 B19 1.19455 A1 119.68523 A2 120.34946 A3 120.42221 A4 119.95978 A5 119.73371 A6 118.68394 A7 125.17436 A8 118.37056 A9 119.06053 A10 114.33815 A11 120.05214 A12 119.65283 A13 120.18301 A14 120.20881 A15 98.13603 A16 88.32842 A17 139.73217 A18 124.34551 D1 -0.36706 D2 0.40618 D3 -0.15912 D4 -179.51768 D5 178.17674 D6 -158.72126 D7 150.08737 D8 1.23939 D9 0.27401 D10 -178.98112 D11 -179.62833 D12 179.72565 D13 -179.91573 D14 -87.24555 D15 -87.69222 D16 -175.18759 D17 -150.04374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3903 estimate D2E/DX2 ! ! R2 R(1,6) 1.3898 estimate D2E/DX2 ! ! R3 R(1,16) 1.0834 estimate D2E/DX2 ! ! R4 R(2,3) 1.3926 estimate D2E/DX2 ! ! R5 R(2,15) 1.0834 estimate D2E/DX2 ! ! R6 R(3,4) 1.3881 estimate D2E/DX2 ! ! R7 R(3,14) 1.0834 estimate D2E/DX2 ! ! R8 R(4,5) 1.3982 estimate D2E/DX2 ! ! R9 R(4,13) 1.0824 estimate D2E/DX2 ! ! R10 R(5,6) 1.3975 estimate D2E/DX2 ! ! R11 R(5,8) 1.4813 estimate D2E/DX2 ! ! R12 R(6,7) 1.0846 estimate D2E/DX2 ! ! R13 R(8,9) 1.4063 estimate D2E/DX2 ! ! R14 R(8,12) 1.0834 estimate D2E/DX2 ! ! R15 R(9,10) 1.0802 estimate D2E/DX2 ! ! R16 R(9,11) 1.0806 estimate D2E/DX2 ! ! R17 R(9,18) 1.7299 estimate D2E/DX2 ! ! R18 R(17,18) 1.2371 estimate D2E/DX2 ! ! R19 R(18,19) 1.1946 estimate D2E/DX2 ! ! R20 R(18,20) 1.1945 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9598 estimate D2E/DX2 ! ! A2 A(2,1,16) 120.2088 estimate D2E/DX2 ! ! A3 A(6,1,16) 119.831 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.6852 estimate D2E/DX2 ! ! A5 A(1,2,15) 120.183 estimate D2E/DX2 ! ! A6 A(3,2,15) 120.1317 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.3495 estimate D2E/DX2 ! ! A8 A(2,3,14) 119.9977 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.6528 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4222 estimate D2E/DX2 ! ! A11 A(3,4,13) 119.519 estimate D2E/DX2 ! ! A12 A(5,4,13) 120.0521 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.7775 estimate D2E/DX2 ! ! A14 A(4,5,8) 122.5268 estimate D2E/DX2 ! ! A15 A(6,5,8) 118.6839 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.8017 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.7337 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.4644 estimate D2E/DX2 ! ! A19 A(5,8,9) 125.1744 estimate D2E/DX2 ! ! A20 A(5,8,12) 114.3382 estimate D2E/DX2 ! ! A21 A(9,8,12) 117.2492 estimate D2E/DX2 ! ! A22 A(8,9,10) 118.3706 estimate D2E/DX2 ! ! A23 A(8,9,11) 119.0605 estimate D2E/DX2 ! ! A24 A(8,9,18) 73.4142 estimate D2E/DX2 ! ! A25 A(10,9,11) 115.303 estimate D2E/DX2 ! ! A26 A(10,9,18) 110.2808 estimate D2E/DX2 ! ! A27 A(11,9,18) 112.2637 estimate D2E/DX2 ! ! A28 A(9,18,17) 109.9205 estimate D2E/DX2 ! ! A29 A(9,18,19) 107.1462 estimate D2E/DX2 ! ! A30 A(9,18,20) 107.2674 estimate D2E/DX2 ! ! A31 A(17,18,19) 103.6786 estimate D2E/DX2 ! ! A32 A(17,18,20) 103.942 estimate D2E/DX2 ! ! A33 A(19,18,20) 124.3455 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1591 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 179.7256 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -179.9157 estimate D2E/DX2 ! ! D4 D(16,1,2,15) -0.031 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6527 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -179.5177 estimate D2E/DX2 ! ! D7 D(16,1,6,5) -179.5898 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 0.2399 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.3671 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 179.6676 estimate D2E/DX2 ! ! D11 D(15,2,3,4) 179.7481 estimate D2E/DX2 ! ! D12 D(15,2,3,14) -0.2173 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.4062 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 179.4721 estimate D2E/DX2 ! ! D15 D(14,3,4,5) -179.6283 estimate D2E/DX2 ! ! D16 D(14,3,4,13) -0.5624 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0799 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -178.6572 estimate D2E/DX2 ! ! D19 D(13,4,5,6) -178.9811 estimate D2E/DX2 ! ! D20 D(13,4,5,8) 2.2818 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.6095 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 179.5604 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 178.1767 estimate D2E/DX2 ! ! D24 D(8,5,6,7) -1.6533 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 20.0169 estimate D2E/DX2 ! ! D26 D(4,5,8,12) 179.0122 estimate D2E/DX2 ! ! D27 D(6,5,8,9) -158.7213 estimate D2E/DX2 ! ! D28 D(6,5,8,12) 0.274 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 150.0874 estimate D2E/DX2 ! ! D30 D(5,8,9,11) 1.2394 estimate D2E/DX2 ! ! D31 D(5,8,9,18) -105.4237 estimate D2E/DX2 ! ! D32 D(12,8,9,10) -8.3599 estimate D2E/DX2 ! ! D33 D(12,8,9,11) -157.2079 estimate D2E/DX2 ! ! D34 D(12,8,9,18) 96.129 estimate D2E/DX2 ! ! D35 D(8,9,18,17) -1.9266 estimate D2E/DX2 ! ! D36 D(8,9,18,19) -113.9529 estimate D2E/DX2 ! ! D37 D(8,9,18,20) 110.4701 estimate D2E/DX2 ! ! D38 D(10,9,18,17) 112.8138 estimate D2E/DX2 ! ! D39 D(10,9,18,19) 0.7875 estimate D2E/DX2 ! ! D40 D(10,9,18,20) -134.7895 estimate D2E/DX2 ! ! D41 D(11,9,18,17) -117.1224 estimate D2E/DX2 ! ! D42 D(11,9,18,19) 130.8512 estimate D2E/DX2 ! ! D43 D(11,9,18,20) -4.7257 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= 106 maximum allowed number of steps= 120. Search for a saddle point of order 1. 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 1.390257 3 6 0 1.209847 0.000000 2.079928 4 6 0 2.412350 -0.007674 1.386648 5 6 0 2.423529 -0.006944 -0.011484 6 6 0 1.204055 0.003344 -0.694038 7 1 0 1.199770 0.011260 -1.778571 8 6 0 3.678200 -0.044182 -0.797963 9 6 0 4.925725 -0.475831 -0.313143 10 1 0 5.620171 -0.922935 -1.009304 11 1 0 4.998876 -0.831245 0.704725 12 1 0 3.532098 -0.055982 -1.871429 13 1 0 3.344864 0.001104 1.936196 14 1 0 1.215764 0.005444 3.163320 15 1 0 -0.936491 0.001883 1.934937 16 1 0 -0.936237 0.001377 -0.545096 17 1 0 3.945325 1.694092 -0.871306 18 5 0 5.004519 1.249449 -0.412195 19 1 0 5.810956 1.517556 -1.251815 20 1 0 5.031539 1.667963 0.706312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390257 0.000000 3 C 2.406207 1.392615 0.000000 4 C 2.782496 2.412365 1.388059 0.000000 5 C 2.423566 2.799718 2.418073 1.398177 0.000000 6 C 1.389765 2.407082 2.773974 2.406107 1.397534 7 H 2.145435 3.388369 3.858529 3.389589 2.149537 8 C 3.764021 4.280119 3.791699 2.525121 1.481261 9 C 4.958552 5.233618 4.445329 3.070100 2.563559 10 H 5.784188 6.180293 5.463161 4.107117 3.471773 11 H 5.116284 5.113676 4.115688 2.798822 2.797291 12 H 3.997637 4.808061 4.583581 3.445466 2.165808 13 H 3.864838 3.389125 2.139850 1.082434 2.154619 14 H 3.388909 2.149852 1.083422 2.142091 3.396798 15 H 2.149651 1.083372 2.151231 3.393442 3.883088 16 H 1.083361 2.149914 3.390639 3.865844 3.401887 17 H 4.381177 4.852855 4.366070 3.216267 2.438991 18 B 5.174576 5.463988 4.708644 3.396400 2.898378 19 H 6.134919 6.561306 5.879940 4.564903 3.916271 20 H 5.347650 5.344742 4.390245 3.182887 3.181550 6 7 8 9 10 6 C 0.000000 7 H 1.084570 0.000000 8 C 2.476783 2.665948 0.000000 9 C 3.771673 4.033296 1.406303 0.000000 10 H 4.523215 4.583060 2.141991 1.080184 0.000000 11 H 4.129617 4.616251 2.149819 1.080613 1.825461 12 H 2.609513 2.335144 1.083427 2.132305 2.419694 13 H 3.391342 4.289641 2.754776 2.790361 3.834950 14 H 3.857376 4.941920 4.664528 5.106979 6.137710 15 H 3.390199 4.284138 5.363417 6.296638 7.246631 16 H 2.145469 2.466594 4.621585 5.885926 6.637494 17 H 3.225618 3.345612 1.760208 2.445669 3.110143 18 B 4.009456 4.228026 1.892463 1.729916 2.335556 19 H 4.881341 4.879491 2.682099 2.374517 2.459921 20 H 4.402450 4.858164 2.650624 2.376202 3.162685 11 12 13 14 15 11 H 0.000000 12 H 3.064154 0.000000 13 H 2.223754 3.812654 0.000000 14 H 4.588756 5.542372 2.457422 0.000000 15 H 6.118505 5.870270 4.281355 2.478132 0.000000 16 H 6.122162 4.661381 4.948195 4.287595 2.480033 17 H 3.157716 2.057611 3.332991 5.155603 5.879685 18 B 2.361531 2.449803 3.134926 5.355980 6.508536 19 H 3.162972 2.837805 4.306350 6.549481 7.614506 20 H 2.499422 3.444569 2.671312 4.833322 6.316860 16 17 18 19 20 16 H 0.000000 17 H 5.177001 0.000000 18 B 6.071896 1.237086 0.000000 19 H 6.951465 1.912206 1.194648 0.000000 20 H 6.321225 1.915574 1.194547 2.112906 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.181431 -1.016198 0.062815 2 6 0 2.622619 0.302015 0.084767 3 6 0 1.697269 1.340273 0.013180 4 6 0 0.340530 1.064860 -0.087398 5 6 0 -0.113781 -0.257264 -0.109508 6 6 0 0.822216 -1.291762 -0.026890 7 1 0 0.481548 -2.321402 -0.035826 8 6 0 -1.547375 -0.604672 -0.244606 9 6 0 -2.543300 0.248427 -0.752587 10 1 0 -3.389851 -0.194053 -1.256929 11 1 0 -2.264713 1.234404 -1.096045 12 1 0 -1.749034 -1.669001 -0.263367 13 1 0 -0.367611 1.882216 -0.133535 14 1 0 2.035101 2.369439 0.035314 15 1 0 3.681024 0.520992 0.159088 16 1 0 2.893798 -1.830447 0.119406 17 1 0 -1.944361 -0.577711 1.470039 18 5 0 -2.769426 0.191098 0.961528 19 1 0 -3.817236 -0.347039 1.160745 20 1 0 -2.469182 1.263031 1.394835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0028796 1.0704246 0.9266346 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.2866596720 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.41D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 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) = -336.372171116 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0047 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.24013 -10.20264 -10.19102 -10.18890 -10.18868 Alpha occ. eigenvalues -- -10.18815 -10.18771 -10.17980 -6.69597 -0.88369 Alpha occ. eigenvalues -- -0.83105 -0.76612 -0.75643 -0.65064 -0.62474 Alpha occ. eigenvalues -- -0.58716 -0.54033 -0.51735 -0.49589 -0.47207 Alpha occ. eigenvalues -- -0.45912 -0.44056 -0.43756 -0.39676 -0.39267 Alpha occ. eigenvalues -- -0.36787 -0.36050 -0.33832 -0.31406 -0.30196 Alpha occ. eigenvalues -- -0.27219 -0.26069 Alpha virt. eigenvalues -- -0.05663 -0.02878 -0.00428 0.00402 0.00908 Alpha virt. eigenvalues -- 0.01970 0.02894 0.03093 0.03779 0.04891 Alpha virt. eigenvalues -- 0.05558 0.05860 0.06103 0.06584 0.07783 Alpha virt. eigenvalues -- 0.08841 0.08923 0.09739 0.09906 0.10796 Alpha virt. eigenvalues -- 0.11467 0.12644 0.13242 0.13553 0.13996 Alpha virt. eigenvalues -- 0.14551 0.15056 0.15690 0.16030 0.16260 Alpha virt. eigenvalues -- 0.16970 0.17507 0.18670 0.18912 0.19504 Alpha virt. eigenvalues -- 0.19746 0.20220 0.20633 0.21016 0.21960 Alpha virt. eigenvalues -- 0.22102 0.22797 0.23333 0.23394 0.24314 Alpha virt. eigenvalues -- 0.24450 0.25321 0.26009 0.26740 0.28004 Alpha virt. eigenvalues -- 0.28388 0.30071 0.30804 0.31428 0.32811 Alpha virt. eigenvalues -- 0.32904 0.34282 0.35250 0.36814 0.38386 Alpha virt. eigenvalues -- 0.39404 0.41651 0.44838 0.46285 0.48237 Alpha virt. eigenvalues -- 0.48421 0.50102 0.50881 0.51068 0.51331 Alpha virt. eigenvalues -- 0.52300 0.52798 0.53482 0.53834 0.54922 Alpha virt. eigenvalues -- 0.56075 0.57508 0.57738 0.59775 0.60222 Alpha virt. eigenvalues -- 0.60843 0.61765 0.62358 0.63206 0.63990 Alpha virt. eigenvalues -- 0.64209 0.65001 0.65947 0.66212 0.67520 Alpha virt. eigenvalues -- 0.68767 0.69609 0.70708 0.71125 0.72715 Alpha virt. eigenvalues -- 0.73161 0.75635 0.76655 0.77139 0.78083 Alpha virt. eigenvalues -- 0.78449 0.79343 0.79750 0.80491 0.81920 Alpha virt. eigenvalues -- 0.82230 0.83482 0.84162 0.84967 0.85355 Alpha virt. eigenvalues -- 0.88614 0.91432 0.92346 0.93826 0.95435 Alpha virt. eigenvalues -- 0.98570 1.00056 1.03904 1.06630 1.07628 Alpha virt. eigenvalues -- 1.08540 1.10702 1.13885 1.14227 1.17809 Alpha virt. eigenvalues -- 1.19743 1.21216 1.21940 1.24560 1.26372 Alpha virt. eigenvalues -- 1.27843 1.30554 1.31771 1.32605 1.32803 Alpha virt. eigenvalues -- 1.34760 1.35775 1.38585 1.39515 1.41302 Alpha virt. eigenvalues -- 1.45579 1.48338 1.50048 1.51192 1.53330 Alpha virt. eigenvalues -- 1.55846 1.56936 1.59664 1.60538 1.62316 Alpha virt. eigenvalues -- 1.66013 1.66901 1.72599 1.74850 1.77081 Alpha virt. eigenvalues -- 1.77484 1.80747 1.84341 1.85565 1.89181 Alpha virt. eigenvalues -- 1.91390 1.92526 1.95734 1.98067 2.00023 Alpha virt. eigenvalues -- 2.04596 2.07399 2.07830 2.09577 2.14869 Alpha virt. eigenvalues -- 2.16406 2.20474 2.21529 2.23628 2.28776 Alpha virt. eigenvalues -- 2.30905 2.32244 2.33250 2.34007 2.41345 Alpha virt. eigenvalues -- 2.42996 2.45679 2.52916 2.54241 2.58461 Alpha virt. eigenvalues -- 2.59311 2.63669 2.65258 2.66165 2.68595 Alpha virt. eigenvalues -- 2.69770 2.71868 2.72591 2.74665 2.75716 Alpha virt. eigenvalues -- 2.76862 2.82230 2.83136 2.83258 2.86350 Alpha virt. eigenvalues -- 2.88725 2.90541 2.91711 2.96271 2.96799 Alpha virt. eigenvalues -- 2.99442 3.06681 3.07218 3.09971 3.11785 Alpha virt. eigenvalues -- 3.13549 3.16591 3.18444 3.20223 3.24860 Alpha virt. eigenvalues -- 3.25777 3.26353 3.28570 3.29252 3.30972 Alpha virt. eigenvalues -- 3.31768 3.32655 3.34373 3.36720 3.39304 Alpha virt. eigenvalues -- 3.39931 3.43441 3.44388 3.45983 3.47831 Alpha virt. eigenvalues -- 3.49534 3.52227 3.54284 3.55678 3.57282 Alpha virt. eigenvalues -- 3.59230 3.60012 3.60881 3.63118 3.64780 Alpha virt. eigenvalues -- 3.65784 3.68403 3.71330 3.72852 3.73378 Alpha virt. eigenvalues -- 3.74846 3.75830 3.78083 3.84404 3.86821 Alpha virt. eigenvalues -- 3.91405 3.91866 3.93263 3.94802 3.96585 Alpha virt. eigenvalues -- 4.05772 4.06752 4.11735 4.14325 4.22941 Alpha virt. eigenvalues -- 4.26538 4.53194 4.56314 4.63692 4.76690 Alpha virt. eigenvalues -- 4.81734 5.02843 5.29181 14.85668 23.65713 Alpha virt. eigenvalues -- 23.94580 23.99742 24.01190 24.06707 24.10134 Alpha virt. eigenvalues -- 24.12737 24.15920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.642406 0.207827 0.353375 -0.532762 0.163300 -0.039715 2 C 0.207827 5.280095 0.132175 0.484486 -0.491162 0.197389 3 C 0.353375 0.132175 5.737295 -0.174207 0.212375 -0.438946 4 C -0.532762 0.484486 -0.174207 7.418369 -0.036106 -0.798596 5 C 0.163300 -0.491162 0.212375 -0.036106 6.712651 -0.479966 6 C -0.039715 0.197389 -0.438946 -0.798596 -0.479966 7.057130 7 H -0.047426 0.025835 -0.006492 0.002973 -0.096475 0.447160 8 C 0.121142 -0.108608 -0.001823 -0.625126 -1.057446 0.518231 9 C -0.084358 0.035607 -0.037052 0.164764 0.403976 -0.066680 10 H -0.000469 0.000026 0.004326 0.050062 -0.043532 -0.033237 11 H -0.001787 0.000929 0.019132 0.011419 0.027423 -0.008605 12 H 0.011188 -0.000528 0.006916 0.000338 -0.113771 0.015316 13 H -0.007730 0.022740 -0.065085 0.409755 -0.067549 0.030879 14 H 0.023114 -0.075348 0.418966 -0.058218 0.035689 -0.005538 15 H -0.069600 0.426662 -0.066080 0.023999 -0.001325 0.022645 16 H 0.412943 -0.061537 0.022376 -0.008767 0.014206 -0.044426 17 H -0.030719 0.005837 -0.005528 0.105611 -0.026476 -0.081648 18 B -0.014374 0.009668 0.009859 0.072604 -0.157897 -0.006365 19 H -0.000470 0.000285 -0.000255 -0.018379 0.036604 0.017536 20 H 0.001278 0.001290 0.007752 0.065451 -0.112063 -0.013346 7 8 9 10 11 12 1 C -0.047426 0.121142 -0.084358 -0.000469 -0.001787 0.011188 2 C 0.025835 -0.108608 0.035607 0.000026 0.000929 -0.000528 3 C -0.006492 -0.001823 -0.037052 0.004326 0.019132 0.006916 4 C 0.002973 -0.625126 0.164764 0.050062 0.011419 0.000338 5 C -0.096475 -1.057446 0.403976 -0.043532 0.027423 -0.113771 6 C 0.447160 0.518231 -0.066680 -0.033237 -0.008605 0.015316 7 H 0.584929 -0.002744 0.004970 -0.000040 0.000054 0.007472 8 C -0.002744 7.228977 -0.393161 0.049744 -0.120332 0.459519 9 C 0.004970 -0.393161 5.535814 0.363578 0.437530 -0.047997 10 H -0.000040 0.049744 0.363578 0.564918 -0.037672 -0.010775 11 H 0.000054 -0.120332 0.437530 -0.037672 0.573730 0.005904 12 H 0.007472 0.459519 -0.047997 -0.010775 0.005904 0.566621 13 H -0.000416 0.024527 -0.014721 0.000037 0.002210 -0.000039 14 H 0.000097 -0.002001 0.000367 -0.000001 0.000049 0.000026 15 H -0.000413 0.001180 -0.000162 -0.000000 -0.000001 -0.000004 16 H -0.006320 0.002653 -0.000154 -0.000000 0.000000 -0.000069 17 H 0.000038 0.073642 -0.021954 0.002783 0.001702 -0.024558 18 B 0.001107 0.108789 0.121123 -0.016663 -0.010774 -0.007339 19 H -0.000004 -0.103048 0.013945 -0.013024 0.002535 0.002222 20 H 0.000030 0.044255 -0.048286 0.002289 -0.012065 0.001253 13 14 15 16 17 18 1 C -0.007730 0.023114 -0.069600 0.412943 -0.030719 -0.014374 2 C 0.022740 -0.075348 0.426662 -0.061537 0.005837 0.009668 3 C -0.065085 0.418966 -0.066080 0.022376 -0.005528 0.009859 4 C 0.409755 -0.058218 0.023999 -0.008767 0.105611 0.072604 5 C -0.067549 0.035689 -0.001325 0.014206 -0.026476 -0.157897 6 C 0.030879 -0.005538 0.022645 -0.044426 -0.081648 -0.006365 7 H -0.000416 0.000097 -0.000413 -0.006320 0.000038 0.001107 8 C 0.024527 -0.002001 0.001180 0.002653 0.073642 0.108789 9 C -0.014721 0.000367 -0.000162 -0.000154 -0.021954 0.121123 10 H 0.000037 -0.000001 -0.000000 -0.000000 0.002783 -0.016663 11 H 0.002210 0.000049 -0.000001 0.000000 0.001702 -0.010774 12 H -0.000039 0.000026 -0.000004 -0.000069 -0.024558 -0.007339 13 H 0.571596 -0.005838 -0.000432 0.000100 -0.000198 0.000791 14 H -0.005838 0.585484 -0.005550 -0.000404 0.000017 0.000237 15 H -0.000432 -0.005550 0.586762 -0.005647 -0.000004 -0.000247 16 H 0.000100 -0.000404 -0.005647 0.586756 0.000026 0.000010 17 H -0.000198 0.000017 -0.000004 0.000026 0.621623 0.316770 18 B 0.000791 0.000237 -0.000247 0.000010 0.316770 3.819028 19 H -0.000050 0.000000 -0.000000 -0.000000 -0.018714 0.447809 20 H 0.000421 0.000014 0.000001 0.000000 -0.013776 0.454729 19 20 1 C -0.000470 0.001278 2 C 0.000285 0.001290 3 C -0.000255 0.007752 4 C -0.018379 0.065451 5 C 0.036604 -0.112063 6 C 0.017536 -0.013346 7 H -0.000004 0.000030 8 C -0.103048 0.044255 9 C 0.013945 -0.048286 10 H -0.013024 0.002289 11 H 0.002535 -0.012065 12 H 0.002222 0.001253 13 H -0.000050 0.000421 14 H 0.000000 0.000014 15 H -0.000000 0.000001 16 H -0.000000 0.000000 17 H -0.018714 -0.013776 18 B 0.447809 0.454729 19 H 0.683046 -0.014921 20 H -0.014921 0.667017 Mulliken charges: 1 1 C -0.107163 2 C -0.093667 3 C -0.129078 4 C -0.557669 5 C 1.077543 6 C -0.289219 7 H 0.085665 8 C -0.218369 9 C -0.367151 10 H 0.117651 11 H 0.108618 12 H 0.128306 13 H 0.099002 14 H 0.088838 15 H 0.088213 16 H 0.088254 17 H 0.095528 18 B -0.148864 19 H -0.035117 20 H -0.031323 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018909 2 C -0.005454 3 C -0.040240 4 C -0.458667 5 C 1.077543 6 C -0.203553 8 C -0.090064 9 C -0.140882 18 B -0.119776 Electronic spatial extent (au): = 1316.8560 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2059 Y= -0.7975 Z= -1.7214 Tot= 2.9096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7601 YY= -50.8719 ZZ= -62.1210 XY= 2.0141 XZ= 6.4907 YZ= -0.8619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5091 YY= 6.3791 ZZ= -4.8700 XY= 2.0141 XZ= 6.4907 YZ= -0.8619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.5888 YYY= -2.9721 ZZZ= -9.4368 XYY= 9.7415 XXY= -4.8220 XXZ= -19.9455 XZZ= 5.3356 YZZ= -1.0143 YYZ= -4.4041 XYZ= 1.3664 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1461.4063 YYYY= -335.3354 ZZZZ= -179.6155 XXXY= 16.5014 XXXZ= 92.1808 YYYX= 9.0538 YYYZ= -3.5595 ZZZX= 28.6813 ZZZY= -3.3043 XXYY= -286.0893 XXZZ= -295.0511 YYZZ= -97.0244 XXYZ= -2.0380 YYXZ= 13.8200 ZZXY= 2.0061 N-N= 3.992866596720D+02 E-N=-1.576577533955D+03 KE= 3.347845904128D+02 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 -0.000001170 -0.000000509 0.000002036 2 6 -0.000000813 0.000000350 -0.000001856 3 6 0.000000775 0.000000551 -0.000000856 4 6 0.000000359 -0.000001673 0.000000069 5 6 -0.000002948 0.000007281 0.000006065 6 6 0.000002384 0.000000024 0.000000709 7 1 -0.000000142 -0.000000496 -0.000000153 8 6 0.000005724 0.000002655 -0.000025048 9 6 0.000013187 -0.000013044 0.000002972 10 1 -0.000000901 0.000001229 0.000000413 11 1 -0.000008291 0.000009825 0.000003058 12 1 -0.000004672 -0.000009578 0.000001293 13 1 -0.000000901 0.000001134 0.000000707 14 1 0.000000034 0.000000256 0.000000274 15 1 0.000000089 -0.000000357 0.000000109 16 1 -0.000000021 -0.000000253 -0.000000321 17 1 -0.000001416 -0.000001750 0.000003732 18 5 -0.000020186 -0.000010289 0.000004544 19 1 0.000002133 0.000013186 0.000003921 20 1 0.000016777 0.000001457 -0.000001668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025048 RMS 0.000006414 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019225 RMS 0.000004338 Search for a saddle point. Step number 1 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01014 0.01778 0.01825 0.02005 Eigenvalues --- 0.02130 0.02169 0.02180 0.02200 0.02204 Eigenvalues --- 0.02212 0.02221 0.02223 0.04202 0.05558 Eigenvalues --- 0.06221 0.07119 0.07913 0.09941 0.15407 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16644 0.21060 Eigenvalues --- 0.22000 0.22000 0.22145 0.22175 0.23472 Eigenvalues --- 0.24994 0.25060 0.25068 0.34426 0.35448 Eigenvalues --- 0.35583 0.35584 0.35590 0.35591 0.35702 Eigenvalues --- 0.35920 0.35972 0.42330 0.42577 0.44592 Eigenvalues --- 0.46279 0.46553 0.47187 0.47531 Eigenvectors required to have negative eigenvalues: D42 D39 D41 D38 D43 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D36 D40 D35 D37 D27 1 -0.33333 -0.33333 -0.33333 -0.33333 0.00000 RFO step: Lambda0=2.300060925D-03 Lambda=-2.31129651D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024783 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R2 2.62628 0.00000 0.00000 0.00000 0.00000 2.62628 R3 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R4 2.63166 0.00000 0.00000 0.00000 0.00000 2.63166 R5 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R6 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R7 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R8 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R9 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R10 2.64096 -0.00000 0.00000 -0.00000 -0.00000 2.64095 R11 2.79918 0.00001 0.00000 0.00002 0.00002 2.79920 R12 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R13 2.65753 0.00001 0.00000 0.00002 0.00002 2.65754 R14 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R15 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R16 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R17 3.26907 0.00000 0.00000 0.00001 0.00001 3.26908 R18 2.33775 -0.00000 0.00000 -0.00000 -0.00000 2.33775 R19 2.25756 0.00000 0.00000 0.00001 0.00001 2.25756 R20 2.25737 -0.00000 0.00000 -0.00000 -0.00000 2.25736 A1 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A2 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A3 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A4 2.08890 -0.00000 0.00000 -0.00000 -0.00000 2.08890 A5 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A6 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A7 2.10049 0.00000 0.00000 0.00000 0.00000 2.10050 A8 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A9 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08833 A10 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A11 2.08600 -0.00000 0.00000 -0.00001 -0.00001 2.08600 A12 2.09531 0.00000 0.00000 0.00001 0.00001 2.09531 A13 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A14 2.13850 0.00000 0.00000 0.00001 0.00001 2.13850 A15 2.07143 -0.00000 0.00000 -0.00000 -0.00000 2.07142 A16 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A17 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A18 2.08505 -0.00000 0.00000 -0.00000 -0.00000 2.08505 A19 2.18470 -0.00000 0.00000 -0.00001 -0.00001 2.18469 A20 1.99558 -0.00000 0.00000 -0.00000 -0.00000 1.99557 A21 2.04638 0.00000 0.00000 0.00002 0.00002 2.04640 A22 2.06596 -0.00000 0.00000 -0.00005 -0.00005 2.06590 A23 2.07800 -0.00000 0.00000 0.00002 0.00002 2.07801 A24 1.28132 0.00000 0.00000 -0.00001 -0.00001 1.28131 A25 2.01242 0.00001 0.00000 0.00005 0.00005 2.01247 A26 1.92476 0.00001 0.00000 0.00011 0.00011 1.92487 A27 1.95937 -0.00001 0.00000 -0.00015 -0.00015 1.95922 A28 1.91848 -0.00000 0.00000 0.00000 0.00000 1.91848 A29 1.87005 0.00002 0.00000 0.00011 0.00011 1.87016 A30 1.87217 -0.00000 0.00000 -0.00003 -0.00003 1.87214 A31 1.80953 -0.00000 0.00000 0.00002 0.00002 1.80956 A32 1.81413 0.00000 0.00000 0.00005 0.00005 1.81418 A33 2.17024 -0.00002 0.00000 -0.00014 -0.00014 2.17009 D1 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D2 3.13680 0.00000 0.00000 0.00001 0.00001 3.13681 D3 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D4 -0.00054 0.00000 0.00000 0.00001 0.00001 -0.00053 D5 0.01139 -0.00000 0.00000 -0.00000 -0.00000 0.01139 D6 -3.13317 0.00000 0.00000 -0.00000 -0.00000 -3.13317 D7 -3.13443 -0.00000 0.00000 -0.00000 -0.00000 -3.13444 D8 0.00419 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D9 -0.00641 -0.00000 0.00000 -0.00000 -0.00000 -0.00641 D10 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D11 3.13720 -0.00000 0.00000 -0.00001 -0.00001 3.13719 D12 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D13 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D14 3.13238 -0.00000 0.00000 -0.00001 -0.00001 3.13237 D15 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13511 D16 -0.00982 -0.00000 0.00000 -0.00002 -0.00002 -0.00983 D17 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D18 -3.11816 0.00000 0.00000 0.00000 0.00000 -3.11815 D19 -3.12381 0.00000 0.00000 0.00001 0.00001 -3.12380 D20 0.03983 0.00000 0.00000 0.00002 0.00002 0.03985 D21 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01063 D22 3.13392 0.00000 0.00000 0.00000 0.00000 3.13392 D23 3.10977 -0.00000 0.00000 -0.00000 -0.00000 3.10977 D24 -0.02886 -0.00000 0.00000 -0.00001 -0.00001 -0.02886 D25 0.34936 -0.00000 0.00000 -0.00006 -0.00006 0.34930 D26 3.12435 -0.00000 0.00000 -0.00007 -0.00007 3.12428 D27 -2.77021 -0.00000 0.00000 -0.00005 -0.00005 -2.77026 D28 0.00478 -0.00000 0.00000 -0.00006 -0.00006 0.00472 D29 2.61952 0.00000 0.00000 0.00025 0.00025 2.61977 D30 0.02163 -0.00000 0.00000 0.00020 0.00020 0.02184 D31 -1.83999 0.00001 0.00000 0.00038 0.00038 -1.83961 D32 -0.14591 0.00000 0.00000 0.00026 0.00026 -0.14564 D33 -2.74379 -0.00000 0.00000 0.00022 0.00022 -2.74358 D34 1.67777 0.00001 0.00000 0.00039 0.00039 1.67816 D35 -0.03362 0.00001 0.00000 -0.00021 -0.00021 -0.03384 D36 -1.98885 0.00000 0.00000 -0.00030 -0.00030 -1.98916 D37 1.92807 0.00001 0.00000 -0.00018 -0.00018 1.92789 D38 1.96897 0.00000 0.00000 -0.00029 -0.00029 1.96868 D39 0.01374 -0.00000 0.00000 -0.00038 -0.00038 0.01337 D40 -2.35252 0.00000 0.00000 -0.00025 -0.00025 -2.35277 D41 -2.04417 0.00001 0.00000 -0.00025 -0.00025 -2.04442 D42 2.28379 0.00000 0.00000 -0.00034 -0.00034 2.28345 D43 -0.08248 0.00001 0.00000 -0.00021 -0.00021 -0.08269 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001122 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-1.309815D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3903 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3898 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3926 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3881 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0834 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3982 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3975 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4813 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R13 R(8,9) 1.4063 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0834 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0802 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0806 -DE/DX = 0.0 ! ! R17 R(9,18) 1.7299 -DE/DX = 0.0 ! ! R18 R(17,18) 1.2371 -DE/DX = 0.0 ! ! R19 R(18,19) 1.1946 -DE/DX = 0.0 ! ! R20 R(18,20) 1.1945 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9598 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.2088 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.831 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6852 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.183 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.1317 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3495 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.9977 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.6528 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4222 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.519 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.0521 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.7775 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.5268 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.6839 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8017 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.7337 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.4644 -DE/DX = 0.0 ! ! A19 A(5,8,9) 125.1744 -DE/DX = 0.0 ! ! A20 A(5,8,12) 114.3382 -DE/DX = 0.0 ! ! A21 A(9,8,12) 117.2492 -DE/DX = 0.0 ! ! A22 A(8,9,10) 118.3706 -DE/DX = 0.0 ! ! A23 A(8,9,11) 119.0605 -DE/DX = 0.0 ! ! A24 A(8,9,18) 73.4142 -DE/DX = 0.0 ! ! A25 A(10,9,11) 115.303 -DE/DX = 0.0 ! ! A26 A(10,9,18) 110.2808 -DE/DX = 0.0 ! ! A27 A(11,9,18) 112.2637 -DE/DX = 0.0 ! ! A28 A(9,18,17) 109.9205 -DE/DX = 0.0 ! ! A29 A(9,18,19) 107.1462 -DE/DX = 0.0 ! ! A30 A(9,18,20) 107.2674 -DE/DX = 0.0 ! ! A31 A(17,18,19) 103.6786 -DE/DX = 0.0 ! ! A32 A(17,18,20) 103.942 -DE/DX = 0.0 ! ! A33 A(19,18,20) 124.3455 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1591 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.7256 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.9157 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -0.031 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6527 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.5177 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -179.5898 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.2399 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3671 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.6676 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 179.7481 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) -0.2173 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.4062 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 179.4721 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.6283 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) -0.5624 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0799 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -178.6572 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -178.9811 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 2.2818 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.6095 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.5604 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 178.1767 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -1.6533 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 20.0169 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 179.0122 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -158.7213 -DE/DX = 0.0 ! ! D28 D(6,5,8,12) 0.274 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 150.0874 -DE/DX = 0.0 ! ! D30 D(5,8,9,11) 1.2394 -DE/DX = 0.0 ! ! D31 D(5,8,9,18) -105.4237 -DE/DX = 0.0 ! ! D32 D(12,8,9,10) -8.3599 -DE/DX = 0.0 ! ! D33 D(12,8,9,11) -157.2079 -DE/DX = 0.0 ! ! D34 D(12,8,9,18) 96.129 -DE/DX = 0.0 ! ! D35 D(8,9,18,17) -1.9266 -DE/DX = 0.0 ! ! D36 D(8,9,18,19) -113.9529 -DE/DX = 0.0 ! ! D37 D(8,9,18,20) 110.4701 -DE/DX = 0.0 ! ! D38 D(10,9,18,17) 112.8138 -DE/DX = 0.0 ! ! D39 D(10,9,18,19) 0.7875 -DE/DX = 0.0 ! ! D40 D(10,9,18,20) -134.7895 -DE/DX = 0.0 ! ! D41 D(11,9,18,17) -117.1224 -DE/DX = 0.0 ! ! D42 D(11,9,18,19) 130.8512 -DE/DX = 0.0 ! ! D43 D(11,9,18,20) -4.7257 -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 1.390257 3 6 0 1.209847 -0.000000 2.079928 4 6 0 2.412350 -0.007674 1.386648 5 6 0 2.423529 -0.006944 -0.011484 6 6 0 1.204055 0.003344 -0.694038 7 1 0 1.199770 0.011260 -1.778571 8 6 0 3.678200 -0.044182 -0.797963 9 6 0 4.925725 -0.475831 -0.313143 10 1 0 5.620171 -0.922935 -1.009304 11 1 0 4.998876 -0.831245 0.704725 12 1 0 3.532098 -0.055982 -1.871429 13 1 0 3.344864 0.001104 1.936196 14 1 0 1.215764 0.005444 3.163320 15 1 0 -0.936491 0.001883 1.934937 16 1 0 -0.936237 0.001377 -0.545096 17 1 0 3.945325 1.694092 -0.871306 18 5 0 5.004519 1.249449 -0.412195 19 1 0 5.810956 1.517556 -1.251815 20 1 0 5.031539 1.667963 0.706312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390257 0.000000 3 C 2.406207 1.392615 0.000000 4 C 2.782496 2.412365 1.388059 0.000000 5 C 2.423566 2.799718 2.418073 1.398177 0.000000 6 C 1.389765 2.407082 2.773974 2.406107 1.397534 7 H 2.145435 3.388369 3.858529 3.389589 2.149537 8 C 3.764021 4.280119 3.791699 2.525121 1.481261 9 C 4.958552 5.233618 4.445329 3.070100 2.563559 10 H 5.784188 6.180293 5.463161 4.107117 3.471773 11 H 5.116284 5.113676 4.115688 2.798822 2.797291 12 H 3.997637 4.808061 4.583581 3.445466 2.165808 13 H 3.864838 3.389125 2.139850 1.082434 2.154619 14 H 3.388909 2.149852 1.083422 2.142091 3.396798 15 H 2.149651 1.083372 2.151231 3.393442 3.883088 16 H 1.083361 2.149914 3.390639 3.865844 3.401887 17 H 4.381177 4.852855 4.366070 3.216267 2.438991 18 B 5.174576 5.463988 4.708644 3.396400 2.898378 19 H 6.134919 6.561306 5.879940 4.564903 3.916271 20 H 5.347650 5.344742 4.390245 3.182887 3.181550 6 7 8 9 10 6 C 0.000000 7 H 1.084570 0.000000 8 C 2.476783 2.665948 0.000000 9 C 3.771673 4.033296 1.406303 0.000000 10 H 4.523215 4.583060 2.141991 1.080184 0.000000 11 H 4.129617 4.616251 2.149819 1.080613 1.825461 12 H 2.609513 2.335144 1.083427 2.132305 2.419694 13 H 3.391342 4.289641 2.754776 2.790361 3.834950 14 H 3.857376 4.941920 4.664528 5.106979 6.137710 15 H 3.390199 4.284138 5.363417 6.296638 7.246631 16 H 2.145469 2.466594 4.621585 5.885926 6.637494 17 H 3.225618 3.345612 1.760208 2.445669 3.110143 18 B 4.009456 4.228026 1.892463 1.729916 2.335556 19 H 4.881341 4.879491 2.682099 2.374517 2.459921 20 H 4.402450 4.858164 2.650624 2.376202 3.162685 11 12 13 14 15 11 H 0.000000 12 H 3.064154 0.000000 13 H 2.223754 3.812654 0.000000 14 H 4.588756 5.542372 2.457422 0.000000 15 H 6.118505 5.870270 4.281355 2.478132 0.000000 16 H 6.122162 4.661381 4.948195 4.287595 2.480033 17 H 3.157716 2.057611 3.332991 5.155603 5.879685 18 B 2.361531 2.449803 3.134926 5.355980 6.508536 19 H 3.162972 2.837805 4.306350 6.549481 7.614506 20 H 2.499422 3.444569 2.671312 4.833322 6.316860 16 17 18 19 20 16 H 0.000000 17 H 5.177001 0.000000 18 B 6.071896 1.237086 0.000000 19 H 6.951465 1.912206 1.194648 0.000000 20 H 6.321225 1.915574 1.194547 2.112906 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.181431 -1.016198 0.062815 2 6 0 2.622619 0.302015 0.084767 3 6 0 1.697269 1.340273 0.013180 4 6 0 0.340530 1.064860 -0.087398 5 6 0 -0.113781 -0.257264 -0.109508 6 6 0 0.822216 -1.291762 -0.026890 7 1 0 0.481548 -2.321402 -0.035826 8 6 0 -1.547375 -0.604672 -0.244606 9 6 0 -2.543300 0.248427 -0.752587 10 1 0 -3.389851 -0.194053 -1.256929 11 1 0 -2.264713 1.234404 -1.096045 12 1 0 -1.749034 -1.669001 -0.263367 13 1 0 -0.367611 1.882216 -0.133535 14 1 0 2.035101 2.369439 0.035314 15 1 0 3.681024 0.520992 0.159088 16 1 0 2.893798 -1.830447 0.119406 17 1 0 -1.944361 -0.577711 1.470039 18 5 0 -2.769426 0.191098 0.961528 19 1 0 -3.817236 -0.347039 1.160745 20 1 0 -2.469182 1.263031 1.394835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0028796 1.0704246 0.9266346 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 H,9,B9,8,A8,5,D7,0 H,9,B10,8,A9,5,D8,0 H,8,B11,5,A10,6,D9,0 H,4,B12,5,A11,6,D10,0 H,3,B13,4,A12,5,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 H,8,B16,2,A15,3,D14,0 B,9,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,18,B19,19,A18,1,D17,0 Variables: B1=1.3902569 B2=1.39261516 B3=1.38805943 B4=1.3981771 B5=1.38976542 B6=1.08457045 B7=1.48126147 B8=1.40630338 B9=1.08018424 B10=1.08061314 B11=1.08342722 B12=1.08243389 B13=1.08342191 B14=1.08337236 B15=1.08336084 B16=1.76020802 B17=1.72991613 B18=1.19464833 B19=1.19454668 A1=119.6852293 A2=120.3494619 A3=120.4222123 A4=119.9597781 A5=119.7337132 A6=118.6839419 A7=125.1743554 A8=118.3705591 A9=119.0605313 A10=114.3381527 A11=120.052144 A12=119.652827 A13=120.1830079 A14=120.2088088 A15=98.13603298 A16=88.32842404 A17=139.732167 A18=124.3455064 D1=-0.36706308 D2=0.4061822 D3=-0.15912341 D4=-179.5176799 D5=178.1767367 D6=-158.7212648 D7=150.087367 D8=1.23938767 D9=0.2740132 D10=-178.9811162 D11=-179.6283258 D12=179.725649 D13=-179.9157347 D14=-87.24555079 D15=-87.69222498 D16=-175.1875861 D17=-150.0437396 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C8H11B1\ESSELMAN\01-Sep- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq\\C8 H11B Markovnikov BH3 styrene TS\\0,1\C,0.,0.,0.\C,0.,0.,1.390256903\C, 1.2098472546,0.,2.0799282853\C,2.4123498037,-0.0076738563,1.3866478937 \C,2.4235292573,-0.0069435983,-0.0114843229\C,1.2040550298,0.003343943 2,-0.6940376257\H,1.199770448,0.0112599184,-1.7785707267\C,3.678200373 7,-0.0441819321,-0.7979633383\C,4.9257249431,-0.4758309583,-0.31314298 81\H,5.6201713472,-0.922935358,-1.0093037788\H,4.9988755419,-0.8312454 387,0.7047245354\H,3.5320984355,-0.0559819036,-1.8714294681\H,3.344864 0608,0.0011040457,1.9361961056\H,1.2157636823,0.0054440363,3.163320360 7\H,-0.9364911183,0.0018833807,1.9349371022\H,-0.936236673,0.001376930 8,-0.54509606\H,3.9453246371,1.6940924215,-0.8713060638\B,5.0045186467 ,1.2494487524,-0.4121949382\H,5.8109562471,1.5175563551,-1.2518147032\ H,5.0315392764,1.6679625993,0.7063120214\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-336.3721711\RMSD=3.078e-09\RMSF=6.414e-06\Dipole=-0.8743053 ,-0.7381531,-0.0327818\Quadrupole=-0.7915322,-4.288795,5.0803272,-4.59 27576,0.4390565,0.8183652\PG=C01 [X(C8H11B1)]\\@ The archive entry for this job was punched. I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 9 minutes 18.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 35.5 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 1 14:49:12 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 ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395857/Gau-914574.chk" --------------------------------- C8H11B Markovnikov BH3 styrene TS --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.390256903 C,0,1.2098472546,0.,2.0799282853 C,0,2.4123498037,-0.0076738563,1.3866478937 C,0,2.4235292573,-0.0069435983,-0.0114843229 C,0,1.2040550298,0.0033439432,-0.6940376257 H,0,1.199770448,0.0112599184,-1.7785707267 C,0,3.6782003737,-0.0441819321,-0.7979633383 C,0,4.9257249431,-0.4758309583,-0.3131429881 H,0,5.6201713472,-0.922935358,-1.0093037788 H,0,4.9988755419,-0.8312454387,0.7047245354 H,0,3.5320984355,-0.0559819036,-1.8714294681 H,0,3.3448640608,0.0011040457,1.9361961056 H,0,1.2157636823,0.0054440363,3.1633203607 H,0,-0.9364911183,0.0018833807,1.9349371022 H,0,-0.936236673,0.0013769308,-0.54509606 H,0,3.9453246371,1.6940924215,-0.8713060638 B,0,5.0045186467,1.2494487524,-0.4121949382 H,0,5.8109562471,1.5175563551,-1.2518147032 H,0,5.0315392764,1.6679625993,0.7063120214 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3903 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3898 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0834 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3926 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0834 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3881 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0834 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3982 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0824 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3975 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4813 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0846 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.4063 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0802 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(9,18) 1.7299 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.2371 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.1946 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.1945 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9598 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.2088 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.831 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6852 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.183 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.1317 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.3495 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 119.9977 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.6528 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4222 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 119.519 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 120.0521 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.7775 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 122.5268 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 118.6839 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8017 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.7337 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.4644 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 125.1744 calculate D2E/DX2 analytically ! ! A20 A(5,8,12) 114.3382 calculate D2E/DX2 analytically ! ! A21 A(9,8,12) 117.2492 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 118.3706 calculate D2E/DX2 analytically ! ! A23 A(8,9,11) 119.0605 calculate D2E/DX2 analytically ! ! A24 A(8,9,18) 73.4142 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 115.303 calculate D2E/DX2 analytically ! ! A26 A(10,9,18) 110.2808 calculate D2E/DX2 analytically ! ! A27 A(11,9,18) 112.2637 calculate D2E/DX2 analytically ! ! A28 A(9,18,17) 109.9205 calculate D2E/DX2 analytically ! ! A29 A(9,18,19) 107.1462 calculate D2E/DX2 analytically ! ! A30 A(9,18,20) 107.2674 calculate D2E/DX2 analytically ! ! A31 A(17,18,19) 103.6786 calculate D2E/DX2 analytically ! ! A32 A(17,18,20) 103.942 calculate D2E/DX2 analytically ! ! A33 A(19,18,20) 124.3455 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1591 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 179.7256 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -179.9157 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) -0.031 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6527 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.5177 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) -179.5898 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 0.2399 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.3671 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.6676 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) 179.7481 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) -0.2173 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.4062 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 179.4721 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -179.6283 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) -0.5624 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0799 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) -178.6572 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) -178.9811 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,8) 2.2818 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.6095 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 179.5604 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 178.1767 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) -1.6533 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 20.0169 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,12) 179.0122 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) -158.7213 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,12) 0.274 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 150.0874 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,11) 1.2394 calculate D2E/DX2 analytically ! ! D31 D(5,8,9,18) -105.4237 calculate D2E/DX2 analytically ! ! D32 D(12,8,9,10) -8.3599 calculate D2E/DX2 analytically ! ! D33 D(12,8,9,11) -157.2079 calculate D2E/DX2 analytically ! ! D34 D(12,8,9,18) 96.129 calculate D2E/DX2 analytically ! ! D35 D(8,9,18,17) -1.9266 calculate D2E/DX2 analytically ! ! D36 D(8,9,18,19) -113.9529 calculate D2E/DX2 analytically ! ! D37 D(8,9,18,20) 110.4701 calculate D2E/DX2 analytically ! ! D38 D(10,9,18,17) 112.8138 calculate D2E/DX2 analytically ! ! D39 D(10,9,18,19) 0.7875 calculate D2E/DX2 analytically ! ! D40 D(10,9,18,20) -134.7895 calculate D2E/DX2 analytically ! ! D41 D(11,9,18,17) -117.1224 calculate D2E/DX2 analytically ! ! D42 D(11,9,18,19) 130.8512 calculate D2E/DX2 analytically ! ! D43 D(11,9,18,20) -4.7257 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. Search for a saddle point of order 1. 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 1.390257 3 6 0 1.209847 -0.000000 2.079928 4 6 0 2.412350 -0.007674 1.386648 5 6 0 2.423529 -0.006944 -0.011484 6 6 0 1.204055 0.003344 -0.694038 7 1 0 1.199770 0.011260 -1.778571 8 6 0 3.678200 -0.044182 -0.797963 9 6 0 4.925725 -0.475831 -0.313143 10 1 0 5.620171 -0.922935 -1.009304 11 1 0 4.998876 -0.831245 0.704725 12 1 0 3.532098 -0.055982 -1.871429 13 1 0 3.344864 0.001104 1.936196 14 1 0 1.215764 0.005444 3.163320 15 1 0 -0.936491 0.001883 1.934937 16 1 0 -0.936237 0.001377 -0.545096 17 1 0 3.945325 1.694092 -0.871306 18 5 0 5.004519 1.249449 -0.412195 19 1 0 5.810956 1.517556 -1.251815 20 1 0 5.031539 1.667963 0.706312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390257 0.000000 3 C 2.406207 1.392615 0.000000 4 C 2.782496 2.412365 1.388059 0.000000 5 C 2.423566 2.799718 2.418073 1.398177 0.000000 6 C 1.389765 2.407082 2.773974 2.406107 1.397534 7 H 2.145435 3.388369 3.858529 3.389589 2.149537 8 C 3.764021 4.280119 3.791699 2.525121 1.481261 9 C 4.958552 5.233618 4.445329 3.070100 2.563559 10 H 5.784188 6.180293 5.463161 4.107117 3.471773 11 H 5.116284 5.113676 4.115688 2.798822 2.797291 12 H 3.997637 4.808061 4.583581 3.445466 2.165808 13 H 3.864838 3.389125 2.139850 1.082434 2.154619 14 H 3.388909 2.149852 1.083422 2.142091 3.396798 15 H 2.149651 1.083372 2.151231 3.393442 3.883088 16 H 1.083361 2.149914 3.390639 3.865844 3.401887 17 H 4.381177 4.852855 4.366070 3.216267 2.438991 18 B 5.174576 5.463988 4.708644 3.396400 2.898378 19 H 6.134919 6.561306 5.879940 4.564903 3.916271 20 H 5.347650 5.344742 4.390245 3.182887 3.181550 6 7 8 9 10 6 C 0.000000 7 H 1.084570 0.000000 8 C 2.476783 2.665948 0.000000 9 C 3.771673 4.033296 1.406303 0.000000 10 H 4.523215 4.583060 2.141991 1.080184 0.000000 11 H 4.129617 4.616251 2.149819 1.080613 1.825461 12 H 2.609513 2.335144 1.083427 2.132305 2.419694 13 H 3.391342 4.289641 2.754776 2.790361 3.834950 14 H 3.857376 4.941920 4.664528 5.106979 6.137710 15 H 3.390199 4.284138 5.363417 6.296638 7.246631 16 H 2.145469 2.466594 4.621585 5.885926 6.637494 17 H 3.225618 3.345612 1.760208 2.445669 3.110143 18 B 4.009456 4.228026 1.892463 1.729916 2.335556 19 H 4.881341 4.879491 2.682099 2.374517 2.459921 20 H 4.402450 4.858164 2.650624 2.376202 3.162685 11 12 13 14 15 11 H 0.000000 12 H 3.064154 0.000000 13 H 2.223754 3.812654 0.000000 14 H 4.588756 5.542372 2.457422 0.000000 15 H 6.118505 5.870270 4.281355 2.478132 0.000000 16 H 6.122162 4.661381 4.948195 4.287595 2.480033 17 H 3.157716 2.057611 3.332991 5.155603 5.879685 18 B 2.361531 2.449803 3.134926 5.355980 6.508536 19 H 3.162972 2.837805 4.306350 6.549481 7.614506 20 H 2.499422 3.444569 2.671312 4.833322 6.316860 16 17 18 19 20 16 H 0.000000 17 H 5.177001 0.000000 18 B 6.071896 1.237086 0.000000 19 H 6.951465 1.912206 1.194648 0.000000 20 H 6.321225 1.915574 1.194547 2.112906 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.181431 -1.016198 0.062815 2 6 0 2.622619 0.302015 0.084767 3 6 0 1.697269 1.340273 0.013180 4 6 0 0.340530 1.064860 -0.087398 5 6 0 -0.113781 -0.257264 -0.109508 6 6 0 0.822216 -1.291762 -0.026890 7 1 0 0.481548 -2.321402 -0.035826 8 6 0 -1.547375 -0.604672 -0.244606 9 6 0 -2.543300 0.248427 -0.752587 10 1 0 -3.389851 -0.194053 -1.256929 11 1 0 -2.264713 1.234404 -1.096045 12 1 0 -1.749034 -1.669001 -0.263367 13 1 0 -0.367611 1.882216 -0.133535 14 1 0 2.035101 2.369439 0.035314 15 1 0 3.681024 0.520992 0.159088 16 1 0 2.893798 -1.830447 0.119406 17 1 0 -1.944361 -0.577711 1.470039 18 5 0 -2.769426 0.191098 0.961528 19 1 0 -3.817236 -0.347039 1.160745 20 1 0 -2.469182 1.263031 1.394835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0028796 1.0704246 0.9266346 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.2866596720 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 309 RedAO= T EigKep= 2.41D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395857/Gau-914574.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) = -336.372171116 A.U. after 1 cycles NFock= 1 Conv=0.98D-09 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 309 NOA= 32 NOB= 32 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.17668061D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1165441400. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.41D-14 1.59D-09 XBig12= 1.79D+02 9.20D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.41D-14 1.59D-09 XBig12= 3.07D+01 1.20D+00. 60 vectors produced by pass 2 Test12= 1.41D-14 1.59D-09 XBig12= 3.25D-01 8.41D-02. 60 vectors produced by pass 3 Test12= 1.41D-14 1.59D-09 XBig12= 8.46D-04 3.07D-03. 60 vectors produced by pass 4 Test12= 1.41D-14 1.59D-09 XBig12= 1.58D-06 1.68D-04. 46 vectors produced by pass 5 Test12= 1.41D-14 1.59D-09 XBig12= 2.03D-09 3.95D-06. 11 vectors produced by pass 6 Test12= 1.41D-14 1.59D-09 XBig12= 2.06D-12 1.32D-07. 3 vectors produced by pass 7 Test12= 1.41D-14 1.59D-09 XBig12= 2.43D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 360 with 63 vectors. Isotropic polarizability for W= 0.000000 113.36 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.24013 -10.20264 -10.19102 -10.18890 -10.18868 Alpha occ. eigenvalues -- -10.18815 -10.18771 -10.17980 -6.69597 -0.88369 Alpha occ. eigenvalues -- -0.83105 -0.76612 -0.75643 -0.65064 -0.62474 Alpha occ. eigenvalues -- -0.58716 -0.54033 -0.51735 -0.49589 -0.47207 Alpha occ. eigenvalues -- -0.45912 -0.44056 -0.43756 -0.39676 -0.39267 Alpha occ. eigenvalues -- -0.36787 -0.36050 -0.33832 -0.31406 -0.30196 Alpha occ. eigenvalues -- -0.27219 -0.26069 Alpha virt. eigenvalues -- -0.05663 -0.02878 -0.00428 0.00402 0.00908 Alpha virt. eigenvalues -- 0.01970 0.02894 0.03093 0.03779 0.04891 Alpha virt. eigenvalues -- 0.05558 0.05860 0.06103 0.06584 0.07783 Alpha virt. eigenvalues -- 0.08841 0.08923 0.09739 0.09906 0.10796 Alpha virt. eigenvalues -- 0.11467 0.12644 0.13242 0.13553 0.13996 Alpha virt. eigenvalues -- 0.14551 0.15056 0.15690 0.16030 0.16260 Alpha virt. eigenvalues -- 0.16970 0.17507 0.18670 0.18912 0.19504 Alpha virt. eigenvalues -- 0.19746 0.20220 0.20633 0.21016 0.21960 Alpha virt. eigenvalues -- 0.22102 0.22797 0.23333 0.23394 0.24314 Alpha virt. eigenvalues -- 0.24450 0.25321 0.26009 0.26740 0.28004 Alpha virt. eigenvalues -- 0.28388 0.30071 0.30804 0.31428 0.32811 Alpha virt. eigenvalues -- 0.32904 0.34282 0.35250 0.36814 0.38386 Alpha virt. eigenvalues -- 0.39404 0.41651 0.44838 0.46285 0.48237 Alpha virt. eigenvalues -- 0.48421 0.50102 0.50881 0.51068 0.51331 Alpha virt. eigenvalues -- 0.52300 0.52798 0.53482 0.53834 0.54922 Alpha virt. eigenvalues -- 0.56075 0.57508 0.57738 0.59775 0.60222 Alpha virt. eigenvalues -- 0.60843 0.61765 0.62358 0.63206 0.63990 Alpha virt. eigenvalues -- 0.64209 0.65001 0.65947 0.66212 0.67520 Alpha virt. eigenvalues -- 0.68767 0.69609 0.70708 0.71125 0.72715 Alpha virt. eigenvalues -- 0.73161 0.75635 0.76655 0.77139 0.78083 Alpha virt. eigenvalues -- 0.78449 0.79343 0.79750 0.80491 0.81920 Alpha virt. eigenvalues -- 0.82230 0.83482 0.84162 0.84967 0.85355 Alpha virt. eigenvalues -- 0.88614 0.91432 0.92346 0.93826 0.95435 Alpha virt. eigenvalues -- 0.98570 1.00056 1.03904 1.06630 1.07628 Alpha virt. eigenvalues -- 1.08540 1.10702 1.13885 1.14227 1.17809 Alpha virt. eigenvalues -- 1.19743 1.21216 1.21940 1.24560 1.26372 Alpha virt. eigenvalues -- 1.27843 1.30554 1.31771 1.32605 1.32803 Alpha virt. eigenvalues -- 1.34760 1.35775 1.38585 1.39515 1.41302 Alpha virt. eigenvalues -- 1.45579 1.48338 1.50048 1.51192 1.53330 Alpha virt. eigenvalues -- 1.55846 1.56936 1.59664 1.60538 1.62316 Alpha virt. eigenvalues -- 1.66013 1.66901 1.72599 1.74850 1.77081 Alpha virt. eigenvalues -- 1.77484 1.80747 1.84341 1.85565 1.89181 Alpha virt. eigenvalues -- 1.91390 1.92526 1.95734 1.98067 2.00023 Alpha virt. eigenvalues -- 2.04596 2.07399 2.07830 2.09577 2.14869 Alpha virt. eigenvalues -- 2.16406 2.20474 2.21529 2.23628 2.28776 Alpha virt. eigenvalues -- 2.30905 2.32244 2.33250 2.34007 2.41345 Alpha virt. eigenvalues -- 2.42996 2.45679 2.52916 2.54241 2.58461 Alpha virt. eigenvalues -- 2.59311 2.63669 2.65258 2.66165 2.68595 Alpha virt. eigenvalues -- 2.69770 2.71868 2.72591 2.74665 2.75716 Alpha virt. eigenvalues -- 2.76862 2.82230 2.83136 2.83258 2.86350 Alpha virt. eigenvalues -- 2.88725 2.90541 2.91711 2.96271 2.96799 Alpha virt. eigenvalues -- 2.99442 3.06681 3.07218 3.09971 3.11785 Alpha virt. eigenvalues -- 3.13549 3.16591 3.18444 3.20223 3.24860 Alpha virt. eigenvalues -- 3.25777 3.26353 3.28570 3.29252 3.30972 Alpha virt. eigenvalues -- 3.31768 3.32655 3.34373 3.36720 3.39304 Alpha virt. eigenvalues -- 3.39931 3.43441 3.44388 3.45983 3.47831 Alpha virt. eigenvalues -- 3.49534 3.52227 3.54284 3.55678 3.57282 Alpha virt. eigenvalues -- 3.59230 3.60012 3.60881 3.63118 3.64780 Alpha virt. eigenvalues -- 3.65784 3.68403 3.71330 3.72852 3.73378 Alpha virt. eigenvalues -- 3.74846 3.75830 3.78083 3.84404 3.86821 Alpha virt. eigenvalues -- 3.91405 3.91866 3.93263 3.94802 3.96585 Alpha virt. eigenvalues -- 4.05772 4.06752 4.11735 4.14325 4.22941 Alpha virt. eigenvalues -- 4.26538 4.53194 4.56314 4.63692 4.76690 Alpha virt. eigenvalues -- 4.81734 5.02843 5.29181 14.85668 23.65713 Alpha virt. eigenvalues -- 23.94580 23.99742 24.01190 24.06707 24.10134 Alpha virt. eigenvalues -- 24.12737 24.15920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.642406 0.207827 0.353375 -0.532762 0.163300 -0.039715 2 C 0.207827 5.280095 0.132175 0.484486 -0.491162 0.197389 3 C 0.353375 0.132175 5.737295 -0.174207 0.212375 -0.438946 4 C -0.532762 0.484486 -0.174207 7.418369 -0.036106 -0.798596 5 C 0.163300 -0.491162 0.212375 -0.036106 6.712651 -0.479966 6 C -0.039715 0.197389 -0.438946 -0.798596 -0.479966 7.057130 7 H -0.047426 0.025835 -0.006492 0.002973 -0.096475 0.447160 8 C 0.121142 -0.108608 -0.001823 -0.625126 -1.057446 0.518231 9 C -0.084358 0.035607 -0.037052 0.164764 0.403976 -0.066680 10 H -0.000469 0.000026 0.004326 0.050062 -0.043532 -0.033237 11 H -0.001787 0.000929 0.019132 0.011419 0.027423 -0.008605 12 H 0.011188 -0.000528 0.006916 0.000338 -0.113771 0.015316 13 H -0.007730 0.022740 -0.065085 0.409755 -0.067549 0.030879 14 H 0.023114 -0.075348 0.418966 -0.058218 0.035689 -0.005538 15 H -0.069600 0.426662 -0.066080 0.023999 -0.001325 0.022645 16 H 0.412943 -0.061537 0.022376 -0.008767 0.014206 -0.044426 17 H -0.030719 0.005837 -0.005528 0.105611 -0.026476 -0.081648 18 B -0.014374 0.009668 0.009859 0.072604 -0.157897 -0.006365 19 H -0.000470 0.000285 -0.000255 -0.018379 0.036604 0.017536 20 H 0.001278 0.001290 0.007752 0.065451 -0.112063 -0.013346 7 8 9 10 11 12 1 C -0.047426 0.121142 -0.084358 -0.000469 -0.001787 0.011188 2 C 0.025835 -0.108608 0.035607 0.000026 0.000929 -0.000528 3 C -0.006492 -0.001823 -0.037052 0.004326 0.019132 0.006916 4 C 0.002973 -0.625126 0.164764 0.050062 0.011419 0.000338 5 C -0.096475 -1.057446 0.403976 -0.043532 0.027423 -0.113771 6 C 0.447160 0.518231 -0.066680 -0.033237 -0.008605 0.015316 7 H 0.584929 -0.002744 0.004970 -0.000040 0.000054 0.007472 8 C -0.002744 7.228978 -0.393161 0.049744 -0.120332 0.459519 9 C 0.004970 -0.393161 5.535814 0.363578 0.437530 -0.047997 10 H -0.000040 0.049744 0.363578 0.564918 -0.037672 -0.010775 11 H 0.000054 -0.120332 0.437530 -0.037672 0.573730 0.005904 12 H 0.007472 0.459519 -0.047997 -0.010775 0.005904 0.566621 13 H -0.000416 0.024527 -0.014721 0.000037 0.002210 -0.000039 14 H 0.000097 -0.002001 0.000367 -0.000001 0.000049 0.000026 15 H -0.000413 0.001180 -0.000162 -0.000000 -0.000001 -0.000004 16 H -0.006320 0.002653 -0.000154 -0.000000 0.000000 -0.000069 17 H 0.000038 0.073642 -0.021954 0.002783 0.001702 -0.024558 18 B 0.001107 0.108789 0.121123 -0.016663 -0.010774 -0.007339 19 H -0.000004 -0.103048 0.013945 -0.013024 0.002535 0.002222 20 H 0.000030 0.044255 -0.048286 0.002289 -0.012065 0.001253 13 14 15 16 17 18 1 C -0.007730 0.023114 -0.069600 0.412943 -0.030719 -0.014374 2 C 0.022740 -0.075348 0.426662 -0.061537 0.005837 0.009668 3 C -0.065085 0.418966 -0.066080 0.022376 -0.005528 0.009859 4 C 0.409755 -0.058218 0.023999 -0.008767 0.105611 0.072604 5 C -0.067549 0.035689 -0.001325 0.014206 -0.026476 -0.157897 6 C 0.030879 -0.005538 0.022645 -0.044426 -0.081648 -0.006365 7 H -0.000416 0.000097 -0.000413 -0.006320 0.000038 0.001107 8 C 0.024527 -0.002001 0.001180 0.002653 0.073642 0.108789 9 C -0.014721 0.000367 -0.000162 -0.000154 -0.021954 0.121123 10 H 0.000037 -0.000001 -0.000000 -0.000000 0.002783 -0.016663 11 H 0.002210 0.000049 -0.000001 0.000000 0.001702 -0.010774 12 H -0.000039 0.000026 -0.000004 -0.000069 -0.024558 -0.007339 13 H 0.571596 -0.005838 -0.000432 0.000100 -0.000198 0.000791 14 H -0.005838 0.585484 -0.005550 -0.000404 0.000017 0.000237 15 H -0.000432 -0.005550 0.586762 -0.005647 -0.000004 -0.000247 16 H 0.000100 -0.000404 -0.005647 0.586756 0.000026 0.000010 17 H -0.000198 0.000017 -0.000004 0.000026 0.621623 0.316770 18 B 0.000791 0.000237 -0.000247 0.000010 0.316770 3.819028 19 H -0.000050 0.000000 -0.000000 -0.000000 -0.018714 0.447809 20 H 0.000421 0.000014 0.000001 0.000000 -0.013776 0.454729 19 20 1 C -0.000470 0.001278 2 C 0.000285 0.001290 3 C -0.000255 0.007752 4 C -0.018379 0.065451 5 C 0.036604 -0.112063 6 C 0.017536 -0.013346 7 H -0.000004 0.000030 8 C -0.103048 0.044255 9 C 0.013945 -0.048286 10 H -0.013024 0.002289 11 H 0.002535 -0.012065 12 H 0.002222 0.001253 13 H -0.000050 0.000421 14 H 0.000000 0.000014 15 H -0.000000 0.000001 16 H -0.000000 0.000000 17 H -0.018714 -0.013776 18 B 0.447809 0.454729 19 H 0.683046 -0.014921 20 H -0.014921 0.667017 Mulliken charges: 1 1 C -0.107163 2 C -0.093667 3 C -0.129078 4 C -0.557669 5 C 1.077543 6 C -0.289218 7 H 0.085665 8 C -0.218370 9 C -0.367151 10 H 0.117651 11 H 0.108618 12 H 0.128306 13 H 0.099002 14 H 0.088838 15 H 0.088213 16 H 0.088254 17 H 0.095528 18 B -0.148864 19 H -0.035117 20 H -0.031323 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018909 2 C -0.005454 3 C -0.040240 4 C -0.458667 5 C 1.077543 6 C -0.203553 8 C -0.090064 9 C -0.140882 18 B -0.119776 APT charges: 1 1 C -0.029258 2 C -0.031715 3 C -0.031821 4 C -0.049290 5 C -0.037104 6 C -0.038802 7 H 0.035128 8 C 0.504702 9 C -0.096741 10 H 0.022155 11 H 0.032619 12 H -0.004279 13 H 0.051196 14 H 0.032191 15 H 0.035579 16 H 0.032037 17 H -0.096744 18 B 0.017414 19 H -0.179980 20 H -0.167286 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002778 2 C 0.003864 3 C 0.000370 4 C 0.001906 5 C -0.037104 6 C -0.003674 8 C 0.500423 9 C -0.041967 18 B -0.426596 Electronic spatial extent (au): = 1316.8560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2059 Y= -0.7975 Z= -1.7214 Tot= 2.9096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7601 YY= -50.8719 ZZ= -62.1210 XY= 2.0141 XZ= 6.4907 YZ= -0.8619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5091 YY= 6.3791 ZZ= -4.8700 XY= 2.0141 XZ= 6.4907 YZ= -0.8619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.5888 YYY= -2.9720 ZZZ= -9.4368 XYY= 9.7415 XXY= -4.8220 XXZ= -19.9455 XZZ= 5.3356 YZZ= -1.0143 YYZ= -4.4041 XYZ= 1.3664 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1461.4062 YYYY= -335.3354 ZZZZ= -179.6155 XXXY= 16.5014 XXXZ= 92.1808 YYYX= 9.0538 YYYZ= -3.5595 ZZZX= 28.6813 ZZZY= -3.3043 XXYY= -286.0893 XXZZ= -295.0511 YYZZ= -97.0244 XXYZ= -2.0380 YYXZ= 13.8200 ZZXY= 2.0061 N-N= 3.992866596720D+02 E-N=-1.576577534510D+03 KE= 3.347845905107D+02 Exact polarizability: 152.869 -1.589 107.043 -3.359 -0.138 80.179 Approx polarizability: 219.277 -5.444 182.802 -0.904 -2.027 128.564 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 --- -438.6706 -6.6812 -4.3130 -0.0005 0.0003 0.0004 Low frequencies --- 4.4657 57.1172 131.2580 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.2543265 17.3412741 18.4635894 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 -- -438.6705 57.0994 131.2565 Red. masses -- 1.7629 2.7874 2.9721 Frc consts -- 0.1999 0.0054 0.0302 IR Inten -- 66.0382 1.9065 5.6326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.03 0.01 -0.15 -0.00 0.02 0.03 2 6 -0.00 -0.00 0.00 0.00 0.01 -0.07 -0.05 0.03 0.16 3 6 -0.00 0.00 0.00 -0.03 0.00 0.10 -0.07 0.00 0.07 4 6 -0.00 0.01 0.00 -0.03 -0.02 0.17 -0.05 -0.04 -0.09 5 6 -0.02 0.01 -0.00 -0.00 -0.03 0.08 -0.01 -0.05 -0.15 6 6 -0.01 0.00 0.01 0.02 -0.02 -0.06 0.01 -0.03 -0.13 7 1 -0.01 0.00 0.00 0.05 -0.02 -0.13 0.05 -0.04 -0.18 8 6 0.02 0.02 -0.15 0.00 -0.04 0.11 -0.02 -0.05 -0.04 9 6 0.07 -0.04 -0.08 0.04 -0.13 -0.09 -0.05 -0.05 0.03 10 1 -0.10 0.03 0.14 0.05 -0.20 -0.03 -0.14 -0.06 0.19 11 1 -0.07 0.04 0.07 0.08 -0.20 -0.26 -0.05 -0.10 -0.12 12 1 -0.05 0.03 0.09 -0.01 -0.05 0.31 -0.04 -0.05 0.04 13 1 0.01 0.01 0.00 -0.05 -0.03 0.30 -0.07 -0.06 -0.13 14 1 0.00 -0.00 0.01 -0.05 0.01 0.17 -0.11 0.01 0.15 15 1 -0.00 -0.01 -0.00 0.00 0.03 -0.13 -0.07 0.06 0.33 16 1 -0.01 -0.00 0.01 0.05 0.02 -0.27 0.02 0.04 0.08 17 1 -0.29 0.15 0.72 -0.07 0.30 0.12 0.18 0.03 -0.04 18 5 0.04 -0.05 0.18 -0.04 0.20 -0.08 0.23 0.15 0.06 19 1 -0.18 0.22 -0.22 -0.06 0.25 -0.04 0.19 0.32 0.29 20 1 -0.19 0.19 -0.23 -0.07 0.29 -0.28 0.48 0.12 -0.05 4 5 6 A A A Frequencies -- 194.8390 278.3234 375.7929 Red. masses -- 2.3650 2.4764 1.6373 Frc consts -- 0.0529 0.1130 0.1362 IR Inten -- 1.6339 4.5437 8.9119 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.07 -0.02 0.01 -0.06 -0.02 0.02 2 6 -0.05 0.06 -0.09 0.00 -0.05 -0.09 -0.07 -0.02 -0.05 3 6 -0.11 0.01 -0.03 0.05 0.01 0.03 -0.05 0.01 0.02 4 6 -0.09 -0.08 0.06 0.02 0.10 0.11 -0.05 0.02 0.04 5 6 -0.02 -0.10 0.07 -0.03 0.11 0.04 0.00 0.01 -0.03 6 6 0.03 -0.06 0.09 -0.08 0.07 0.09 -0.05 -0.01 0.03 7 1 0.09 -0.08 0.13 -0.15 0.09 0.12 -0.09 -0.00 0.07 8 6 -0.01 -0.05 -0.05 0.01 -0.01 -0.08 0.03 0.03 0.02 9 6 0.13 0.13 -0.01 -0.09 -0.12 -0.06 0.08 0.03 -0.05 10 1 0.07 0.31 -0.08 -0.08 -0.23 0.02 0.04 0.07 -0.01 11 1 0.29 0.12 0.08 -0.21 -0.10 -0.11 0.12 0.03 -0.03 12 1 -0.09 -0.04 -0.20 0.16 -0.04 -0.18 -0.02 0.04 0.11 13 1 -0.14 -0.12 0.09 0.06 0.13 0.15 -0.07 0.00 0.09 14 1 -0.17 0.03 -0.08 0.12 -0.02 0.02 -0.03 -0.00 0.04 15 1 -0.05 0.12 -0.20 0.02 -0.10 -0.21 -0.07 -0.02 -0.11 16 1 0.07 0.08 -0.00 -0.12 -0.07 0.00 -0.05 -0.01 0.06 17 1 -0.19 -0.30 -0.08 -0.06 -0.36 -0.17 0.51 0.40 0.02 18 5 0.09 0.03 -0.02 0.17 -0.03 -0.03 0.14 -0.06 -0.02 19 1 -0.08 0.32 -0.14 0.06 0.22 0.08 0.36 -0.44 0.12 20 1 0.39 -0.11 0.13 0.50 -0.15 0.01 -0.23 0.10 -0.15 7 8 9 A A A Frequencies -- 392.4203 413.1958 524.1079 Red. masses -- 3.1196 2.8384 3.1851 Frc consts -- 0.2830 0.2855 0.5155 IR Inten -- 0.2877 0.2670 20.7428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.07 0.01 -0.00 -0.20 0.04 0.03 -0.11 2 6 -0.09 -0.04 0.13 -0.01 -0.00 -0.01 0.04 0.03 0.16 3 6 -0.01 0.02 -0.07 -0.02 0.00 0.21 0.02 -0.02 -0.10 4 6 -0.02 0.10 -0.10 0.01 -0.00 -0.20 0.02 -0.08 0.02 5 6 -0.02 0.09 0.10 0.00 0.00 -0.00 -0.04 -0.04 0.26 6 6 -0.09 0.05 -0.10 -0.02 0.00 0.21 0.02 -0.02 0.03 7 1 -0.17 0.08 -0.21 -0.04 0.01 0.47 0.11 -0.05 -0.21 8 6 0.06 -0.06 0.16 0.01 -0.00 -0.00 -0.10 0.11 -0.00 9 6 0.21 -0.04 -0.01 0.01 0.00 0.01 -0.10 0.04 -0.13 10 1 0.22 0.06 -0.10 0.01 0.00 -0.01 -0.11 -0.05 -0.03 11 1 0.38 -0.07 0.04 -0.00 0.01 0.01 -0.30 0.13 -0.03 12 1 0.13 -0.07 0.13 0.00 0.00 -0.00 -0.15 0.12 -0.08 13 1 0.01 0.12 -0.21 0.03 -0.00 -0.47 0.04 -0.07 -0.25 14 1 0.07 -0.00 -0.15 -0.04 0.00 0.44 -0.03 0.01 -0.40 15 1 -0.09 -0.08 0.30 -0.01 -0.00 -0.03 0.03 0.04 0.22 16 1 -0.12 -0.05 -0.15 0.03 -0.00 -0.44 0.06 0.03 -0.41 17 1 -0.20 -0.27 0.06 0.01 0.00 -0.01 0.17 0.08 0.01 18 5 0.04 -0.06 -0.01 0.00 -0.00 -0.00 0.12 -0.07 -0.02 19 1 -0.09 0.11 -0.23 0.01 -0.01 0.00 0.18 -0.12 0.09 20 1 0.16 -0.15 0.12 0.01 -0.01 0.00 0.03 0.01 -0.16 10 11 12 A A A Frequencies -- 559.8812 630.2033 645.7032 Red. masses -- 3.7762 4.1596 3.7772 Frc consts -- 0.6974 0.9733 0.9279 IR Inten -- 34.6675 7.6585 16.5130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 -0.03 0.17 -0.09 -0.04 0.17 -0.11 0.05 2 6 -0.20 -0.03 0.03 0.05 -0.09 0.07 -0.01 -0.06 -0.06 3 6 -0.10 0.07 -0.04 -0.10 -0.19 -0.05 -0.13 -0.13 0.03 4 6 -0.05 0.05 0.02 -0.17 0.12 0.03 -0.13 0.04 -0.06 5 6 0.17 0.01 0.08 -0.06 0.10 0.05 0.02 0.05 -0.04 6 6 0.04 -0.14 0.01 0.09 0.21 0.05 0.12 0.06 -0.04 7 1 -0.08 -0.10 -0.10 0.01 0.24 -0.06 0.04 0.09 0.08 8 6 0.25 0.14 -0.11 0.02 -0.15 -0.16 -0.05 0.20 0.19 9 6 -0.02 -0.02 0.10 0.00 0.01 0.12 -0.02 0.02 -0.17 10 1 0.21 -0.40 0.03 -0.04 0.20 0.03 0.02 -0.19 -0.03 11 1 -0.42 0.06 0.01 0.20 -0.04 0.12 -0.26 0.09 -0.16 12 1 0.30 0.13 -0.23 0.06 -0.16 -0.13 -0.06 0.21 0.15 13 1 -0.19 -0.08 -0.10 -0.03 0.23 -0.07 -0.13 0.06 0.06 14 1 0.02 0.03 -0.16 0.01 -0.22 -0.22 -0.08 -0.16 0.23 15 1 -0.21 0.00 0.01 0.00 0.14 0.03 -0.06 0.18 -0.00 16 1 0.14 -0.00 -0.12 0.05 -0.20 -0.21 0.15 -0.12 0.24 17 1 -0.05 -0.01 -0.08 0.19 0.29 -0.01 -0.20 -0.31 0.02 18 5 -0.06 0.08 -0.01 -0.04 0.05 -0.04 0.06 -0.05 0.06 19 1 -0.04 0.05 0.07 0.05 -0.04 0.22 -0.03 0.02 -0.27 20 1 -0.04 0.06 0.03 -0.05 0.13 -0.21 0.03 -0.14 0.25 13 14 15 A A A Frequencies -- 703.8289 722.4482 764.6428 Red. masses -- 1.7373 2.1807 1.3292 Frc consts -- 0.5070 0.6706 0.4579 IR Inten -- 37.0588 5.4845 20.6539 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.14 -0.00 0.00 0.01 -0.01 0.01 -0.00 2 6 -0.01 -0.00 0.07 -0.00 -0.00 0.02 0.01 0.00 -0.08 3 6 0.01 0.01 -0.14 0.00 0.00 0.01 -0.00 -0.01 0.00 4 6 -0.00 0.01 0.07 0.00 0.00 0.01 0.00 -0.01 -0.06 5 6 0.01 -0.00 -0.09 0.00 0.00 -0.01 -0.01 0.00 0.11 6 6 -0.00 -0.01 0.08 -0.00 0.00 0.01 -0.00 0.01 -0.06 7 1 -0.04 0.00 0.51 0.00 0.00 -0.09 -0.01 0.01 0.10 8 6 -0.00 0.00 -0.00 -0.01 -0.02 -0.05 0.01 0.00 -0.00 9 6 -0.00 0.00 -0.02 0.06 -0.02 -0.17 0.02 0.00 -0.01 10 1 -0.03 0.00 0.02 0.14 -0.06 -0.28 0.16 -0.04 -0.22 11 1 0.03 -0.03 -0.08 0.18 -0.08 -0.26 -0.08 0.10 0.22 12 1 -0.00 0.00 0.01 0.03 -0.02 -0.13 0.02 0.00 -0.18 13 1 -0.05 -0.01 0.51 0.01 0.01 -0.08 0.00 -0.01 0.06 14 1 -0.00 0.01 0.16 0.02 0.00 -0.12 -0.04 -0.01 0.36 15 1 -0.05 -0.00 0.58 0.01 -0.01 -0.12 -0.02 0.00 0.34 16 1 0.00 0.00 0.15 0.00 -0.00 -0.13 -0.04 0.00 0.40 17 1 -0.00 -0.04 -0.04 0.25 -0.04 -0.35 0.10 0.11 0.01 18 5 -0.01 0.01 0.02 -0.13 0.06 0.24 -0.04 -0.04 0.00 19 1 0.00 -0.02 -0.02 0.01 -0.09 0.53 -0.06 0.16 0.39 20 1 -0.03 -0.02 0.10 0.09 -0.05 0.34 0.20 0.05 -0.36 16 17 18 A A A Frequencies -- 785.6082 807.5535 849.2711 Red. masses -- 2.9526 1.6790 1.2557 Frc consts -- 1.0737 0.6451 0.5336 IR Inten -- 4.5573 6.5204 0.3779 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.14 0.01 0.02 -0.03 0.01 -0.01 0.00 0.07 2 6 -0.13 -0.03 0.01 -0.02 -0.01 -0.08 0.00 0.00 0.00 3 6 0.05 0.17 0.00 0.02 0.05 0.00 0.00 -0.01 -0.07 4 6 0.03 0.16 0.01 0.01 0.04 -0.05 0.00 -0.00 -0.08 5 6 0.07 0.02 -0.03 -0.00 0.00 0.16 -0.00 0.00 0.00 6 6 0.08 -0.11 0.02 0.02 -0.02 -0.03 -0.01 0.00 0.08 7 1 -0.01 -0.08 -0.01 0.01 -0.02 -0.09 0.04 -0.01 -0.51 8 6 -0.15 -0.08 0.05 -0.02 -0.07 -0.08 0.01 0.01 -0.00 9 6 -0.05 0.03 -0.06 -0.04 0.01 -0.01 0.00 0.00 0.00 10 1 -0.24 0.35 -0.03 -0.24 0.12 0.22 0.01 -0.01 0.00 11 1 0.18 0.02 0.12 0.14 -0.13 -0.27 0.00 -0.00 -0.01 12 1 -0.18 -0.07 0.11 -0.03 -0.07 0.08 0.01 0.01 0.02 13 1 -0.03 0.12 -0.00 0.00 0.04 -0.04 -0.04 -0.01 0.52 14 1 0.28 0.10 -0.07 0.05 0.03 0.30 -0.04 -0.00 0.47 15 1 -0.12 -0.04 -0.11 -0.05 -0.02 0.30 0.00 -0.00 0.00 16 1 0.27 -0.00 -0.09 0.04 0.00 0.27 0.03 -0.00 -0.47 17 1 0.06 0.11 0.08 -0.01 -0.05 -0.09 0.00 0.01 0.00 18 5 -0.03 -0.09 -0.01 0.03 0.07 0.02 -0.00 -0.01 -0.00 19 1 -0.13 0.22 0.24 0.15 -0.27 -0.27 -0.02 0.03 0.04 20 1 0.23 -0.02 -0.34 -0.26 -0.01 0.42 0.02 -0.01 -0.03 19 20 21 A A A Frequencies -- 886.9749 931.2079 977.6692 Red. masses -- 1.2458 1.4496 1.3789 Frc consts -- 0.5774 0.7406 0.7766 IR Inten -- 1.0733 0.7513 0.4842 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 -0.00 0.02 0.01 0.00 -0.10 2 6 -0.01 -0.00 0.01 -0.00 -0.00 0.10 0.00 0.00 0.02 3 6 0.00 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.09 4 6 0.01 0.01 -0.00 0.01 0.00 -0.10 0.00 0.00 -0.09 5 6 -0.00 -0.00 -0.01 -0.01 -0.00 0.08 -0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.01 -0.00 -0.11 -0.01 -0.00 0.08 7 1 0.00 -0.01 0.01 -0.05 0.01 0.58 0.04 -0.01 -0.45 8 6 -0.03 -0.03 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.00 9 6 -0.04 -0.06 -0.01 -0.00 0.01 0.00 -0.01 0.00 0.00 10 1 0.19 0.10 -0.54 -0.02 -0.01 0.05 0.01 0.00 -0.04 11 1 -0.02 0.14 0.59 0.00 -0.02 -0.07 0.03 -0.01 0.00 12 1 0.00 -0.04 -0.11 0.00 -0.01 -0.06 0.00 0.00 0.04 13 1 0.01 0.02 0.05 -0.05 -0.01 0.53 -0.04 -0.01 0.45 14 1 0.02 0.01 0.02 0.01 0.00 -0.02 0.04 -0.00 -0.47 15 1 -0.01 -0.00 -0.03 0.05 -0.01 -0.56 0.01 -0.00 -0.09 16 1 0.03 0.00 -0.04 0.01 -0.00 -0.08 -0.04 0.00 0.56 17 1 -0.15 -0.19 -0.03 0.01 0.01 -0.00 -0.01 -0.01 0.01 18 5 0.07 0.09 0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 0.18 -0.19 -0.11 0.02 -0.02 0.02 0.00 0.01 0.03 20 1 -0.28 0.18 0.04 -0.03 0.00 0.03 -0.00 -0.00 0.00 22 23 24 A A A Frequencies -- 999.2273 1011.6728 1020.1756 Red. masses -- 1.3054 1.4668 2.5334 Frc consts -- 0.7679 0.8845 1.5535 IR Inten -- 0.1650 18.7268 8.0471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.07 -0.02 0.02 -0.00 -0.00 0.00 -0.01 2 6 0.01 0.00 -0.10 -0.08 -0.02 -0.01 0.20 0.03 0.02 3 6 -0.01 0.00 0.09 -0.01 -0.02 0.01 0.01 0.02 0.00 4 6 -0.00 0.00 -0.04 0.05 -0.07 -0.00 -0.14 0.16 -0.01 5 6 -0.00 -0.00 0.00 0.04 0.01 0.00 -0.02 -0.02 -0.02 6 6 -0.00 -0.01 -0.03 0.02 0.08 0.00 -0.06 -0.17 0.01 7 1 -0.02 -0.00 0.20 0.02 0.08 -0.00 -0.04 -0.18 -0.05 8 6 -0.00 0.00 -0.00 0.02 -0.02 0.03 -0.02 -0.05 0.04 9 6 -0.00 0.00 0.00 0.06 -0.05 -0.09 0.11 -0.01 -0.03 10 1 0.01 -0.01 -0.02 -0.44 0.29 0.48 -0.10 -0.13 0.43 11 1 0.02 -0.01 -0.02 -0.28 0.23 0.48 -0.43 0.21 0.20 12 1 -0.00 0.00 -0.02 0.12 -0.04 -0.03 -0.13 -0.02 -0.42 13 1 -0.03 -0.00 0.29 0.04 -0.08 0.05 -0.14 0.18 -0.01 14 1 0.04 -0.00 -0.55 -0.01 -0.03 -0.04 0.02 0.03 0.00 15 1 -0.03 0.00 0.58 -0.08 -0.02 0.01 0.22 -0.02 0.01 16 1 0.03 -0.00 -0.45 -0.02 0.02 -0.01 -0.03 -0.04 0.02 17 1 -0.00 -0.01 0.00 0.04 0.01 -0.14 0.07 -0.00 -0.14 18 5 0.00 -0.00 0.00 -0.05 0.04 -0.02 -0.02 0.04 0.00 19 1 0.00 0.01 0.01 0.02 -0.04 0.10 0.02 -0.05 -0.07 20 1 -0.02 0.01 -0.01 0.04 -0.04 0.10 -0.06 0.05 0.00 25 26 27 A A A Frequencies -- 1026.7854 1050.3961 1065.9219 Red. masses -- 1.6360 2.0047 1.2508 Frc consts -- 1.0162 1.3032 0.8373 IR Inten -- 4.6328 2.1769 3.2223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.06 -0.16 0.01 -0.00 0.03 0.00 2 6 0.08 0.03 0.01 0.11 0.02 0.01 -0.05 -0.03 -0.00 3 6 -0.03 -0.09 -0.00 -0.01 0.17 -0.00 0.03 0.01 0.00 4 6 -0.04 0.06 -0.00 -0.02 -0.08 0.00 -0.00 0.03 0.00 5 6 0.05 0.03 0.02 -0.02 -0.00 -0.00 -0.05 -0.04 -0.01 6 6 -0.03 -0.12 -0.01 -0.05 0.06 -0.01 0.03 0.03 0.00 7 1 -0.01 -0.12 0.05 -0.34 0.16 -0.02 0.18 -0.02 0.02 8 6 0.06 0.05 -0.04 0.02 0.01 -0.02 -0.02 -0.04 -0.03 9 6 -0.06 -0.03 -0.03 0.01 -0.01 -0.01 0.05 0.03 -0.00 10 1 -0.19 0.35 -0.17 0.00 0.03 -0.03 0.23 -0.28 -0.04 11 1 0.22 -0.02 0.22 -0.04 0.05 0.10 -0.30 0.13 0.03 12 1 0.17 0.02 0.60 -0.00 0.01 0.24 -0.32 0.02 0.17 13 1 0.01 0.10 -0.02 -0.25 -0.28 -0.03 0.04 0.08 0.01 14 1 -0.05 -0.08 0.01 -0.34 0.29 -0.03 0.19 -0.05 0.01 15 1 0.07 0.09 0.00 0.12 0.03 0.02 -0.03 -0.12 0.01 16 1 0.02 0.09 -0.01 -0.19 -0.40 -0.01 0.03 0.07 -0.01 17 1 -0.10 0.05 0.14 -0.09 0.07 0.14 -0.18 0.14 0.35 18 5 -0.02 -0.01 -0.05 -0.01 0.01 -0.04 -0.00 0.02 -0.07 19 1 0.03 -0.01 0.26 0.05 -0.05 0.18 0.13 -0.13 0.29 20 1 0.18 -0.17 0.23 0.10 -0.12 0.21 0.13 -0.19 0.40 28 29 30 A A A Frequencies -- 1105.4634 1118.7604 1154.6434 Red. masses -- 1.5482 1.0698 1.1039 Frc consts -- 1.1147 0.7889 0.8671 IR Inten -- 5.9734 8.2932 78.5832 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.00 -0.02 0.01 -0.00 -0.00 0.01 -0.00 2 6 -0.03 0.08 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 3 6 -0.02 -0.05 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 4 6 0.10 -0.02 0.01 -0.03 0.00 0.00 0.00 -0.00 0.00 5 6 -0.06 0.04 -0.01 0.02 -0.00 -0.01 0.02 0.01 -0.00 6 6 -0.08 -0.06 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 7 1 -0.36 0.02 -0.04 0.11 -0.02 -0.00 -0.02 0.01 -0.02 8 6 -0.02 0.01 0.01 0.01 0.02 0.02 -0.01 -0.01 0.02 9 6 0.04 -0.01 0.01 0.01 0.02 -0.01 -0.02 -0.01 -0.01 10 1 0.01 -0.07 0.12 -0.12 0.10 0.14 -0.01 0.01 -0.06 11 1 0.04 -0.03 -0.05 0.15 -0.08 -0.19 0.06 -0.02 0.01 12 1 0.03 0.00 -0.22 0.06 0.01 -0.16 0.09 -0.03 -0.28 13 1 0.40 0.24 0.04 -0.11 -0.07 -0.05 -0.02 -0.03 -0.03 14 1 -0.17 -0.01 -0.02 0.03 0.00 0.01 -0.02 -0.00 0.00 15 1 -0.12 0.50 -0.01 0.03 -0.13 0.00 0.01 -0.01 -0.00 16 1 0.28 0.12 0.02 -0.08 -0.03 -0.00 -0.01 0.01 0.00 17 1 -0.18 -0.04 0.16 -0.43 -0.38 0.12 0.16 0.19 0.11 18 5 -0.00 0.02 -0.03 0.02 0.00 -0.03 0.06 -0.04 -0.05 19 1 0.11 -0.13 0.22 0.17 -0.14 0.52 -0.19 0.54 0.21 20 1 -0.02 -0.01 0.04 -0.28 0.14 -0.20 -0.50 -0.06 0.44 31 32 33 A A A Frequencies -- 1166.6935 1185.7982 1208.1073 Red. masses -- 1.1252 1.1331 1.1687 Frc consts -- 0.9024 0.9387 1.0050 IR Inten -- 21.8195 0.0214 3.9900 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 -0.04 -0.00 -0.02 -0.04 -0.00 2 6 0.00 0.00 0.00 -0.01 0.07 -0.00 -0.01 -0.00 -0.00 3 6 -0.02 -0.01 -0.00 0.05 -0.02 0.00 -0.04 0.03 -0.00 4 6 0.02 0.01 0.00 -0.01 -0.01 -0.00 0.04 0.03 0.00 5 6 0.03 -0.02 0.01 0.00 0.00 0.00 -0.06 -0.00 -0.00 6 6 -0.03 0.01 -0.00 0.02 -0.01 0.00 0.05 -0.02 0.00 7 1 -0.17 0.06 0.00 0.17 -0.06 0.02 0.54 -0.18 0.05 8 6 0.01 -0.04 -0.04 -0.00 -0.01 -0.00 0.01 0.02 -0.01 9 6 0.03 0.04 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.08 -0.13 0.06 0.01 -0.01 -0.00 -0.00 -0.02 0.04 11 1 -0.20 0.11 0.02 -0.03 0.01 0.00 0.02 -0.00 0.04 12 1 -0.28 0.00 0.54 -0.03 -0.00 0.03 0.09 0.01 0.06 13 1 0.08 0.06 0.00 -0.11 -0.10 -0.01 0.39 0.34 0.04 14 1 -0.05 0.00 -0.01 0.43 -0.14 0.03 -0.42 0.16 -0.03 15 1 -0.01 0.06 -0.00 -0.13 0.65 -0.01 -0.00 -0.05 0.00 16 1 0.04 0.03 0.00 -0.39 -0.34 -0.03 -0.28 -0.27 -0.02 17 1 0.02 -0.31 -0.40 0.00 -0.02 -0.02 0.04 -0.02 -0.08 18 5 0.03 -0.03 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.09 0.23 0.15 -0.01 0.02 0.01 -0.02 0.05 0.02 20 1 -0.34 0.12 -0.13 -0.04 0.01 0.00 -0.05 0.01 0.00 34 35 36 A A A Frequencies -- 1215.3837 1276.5746 1327.6695 Red. masses -- 2.2980 1.6401 4.6435 Frc consts -- 2.0000 1.5747 4.8225 IR Inten -- 11.8072 4.4231 3.2543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.01 -0.00 -0.02 0.00 -0.17 -0.14 -0.01 2 6 0.02 0.00 0.00 0.00 0.01 -0.00 -0.03 0.18 -0.00 3 6 -0.09 -0.06 -0.01 0.02 0.00 0.00 0.18 -0.11 0.01 4 6 0.07 0.05 0.00 -0.01 -0.02 0.00 -0.10 -0.12 -0.01 5 6 0.25 -0.00 0.01 -0.05 0.03 -0.02 0.03 0.34 0.00 6 6 0.02 0.02 0.00 -0.01 -0.02 0.00 0.19 -0.09 0.01 7 1 -0.24 0.12 -0.04 0.06 -0.04 -0.00 0.03 -0.03 0.01 8 6 -0.02 -0.12 0.04 0.05 -0.13 0.05 -0.12 -0.04 -0.04 9 6 -0.06 0.07 -0.03 -0.05 0.15 -0.06 0.06 -0.01 0.03 10 1 0.02 0.01 -0.14 0.04 0.00 -0.12 0.15 -0.20 0.06 11 1 -0.17 0.05 -0.18 -0.40 0.21 -0.20 -0.03 0.02 0.06 12 1 -0.32 -0.07 -0.22 0.73 -0.27 0.16 -0.27 -0.01 0.06 13 1 0.12 0.09 0.02 -0.01 -0.02 -0.00 -0.18 -0.19 -0.00 14 1 -0.44 0.06 -0.04 0.00 0.01 -0.00 -0.52 0.12 -0.04 15 1 -0.01 0.10 -0.00 0.00 0.01 0.00 0.05 -0.23 0.00 16 1 -0.37 -0.22 -0.02 0.11 0.07 0.00 0.24 0.22 0.01 17 1 -0.10 0.08 0.28 -0.04 0.00 0.13 -0.00 -0.02 -0.05 18 5 -0.01 0.01 0.02 0.01 -0.00 0.03 0.00 0.01 -0.01 19 1 0.06 -0.15 -0.08 0.00 -0.01 -0.03 0.03 -0.02 0.02 20 1 0.14 -0.02 -0.01 -0.04 0.05 -0.05 -0.03 0.00 0.03 37 38 39 A A A Frequencies -- 1362.6340 1431.9190 1489.0618 Red. masses -- 1.4990 1.6436 1.8149 Frc consts -- 1.6398 1.9855 2.3710 IR Inten -- 3.5355 9.5285 3.8713 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.05 -0.05 -0.00 -0.12 -0.02 -0.01 2 6 0.02 -0.10 0.00 0.01 -0.01 0.00 0.03 -0.10 0.00 3 6 -0.03 -0.01 -0.00 0.07 0.01 0.01 0.10 0.03 0.01 4 6 0.10 0.06 0.01 -0.04 -0.00 -0.00 -0.08 0.03 -0.01 5 6 0.02 0.07 0.00 -0.06 -0.02 -0.00 0.04 -0.12 0.00 6 6 -0.10 0.01 -0.01 -0.02 0.04 -0.00 0.06 0.06 0.00 7 1 0.51 -0.20 0.04 0.17 -0.02 0.01 -0.11 0.13 -0.01 8 6 -0.05 -0.01 -0.02 0.18 -0.03 0.06 -0.03 0.02 -0.01 9 6 0.03 -0.01 0.01 -0.04 -0.02 -0.01 -0.03 0.03 -0.03 10 1 0.05 -0.05 0.02 -0.18 0.44 -0.22 0.04 -0.34 0.19 11 1 -0.02 0.00 0.01 -0.21 -0.03 -0.22 0.31 0.02 0.23 12 1 0.00 -0.02 0.03 -0.57 0.12 -0.15 0.23 -0.03 0.04 13 1 -0.45 -0.43 -0.04 0.02 0.05 0.00 0.06 0.17 0.00 14 1 -0.30 0.07 -0.02 -0.14 0.08 -0.01 -0.26 0.17 -0.02 15 1 -0.07 0.31 -0.01 -0.04 0.22 -0.01 -0.10 0.51 -0.01 16 1 0.19 0.15 0.01 0.24 0.20 0.02 0.22 0.29 0.01 17 1 -0.01 0.00 -0.01 0.03 -0.01 0.01 -0.01 0.00 0.02 18 5 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 19 1 0.02 -0.02 0.00 -0.04 0.05 -0.02 0.01 -0.02 -0.01 20 1 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.01 40 41 42 A A A Frequencies -- 1528.5595 1545.5388 1623.3085 Red. masses -- 1.8594 1.9459 5.1930 Frc consts -- 2.5597 2.7386 8.0625 IR Inten -- 14.5548 8.5322 0.4850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 -0.00 0.08 0.06 0.01 -0.02 -0.21 -0.00 2 6 0.07 0.05 0.00 -0.07 0.03 -0.00 -0.07 0.34 -0.01 3 6 -0.12 0.05 -0.01 0.07 -0.06 0.00 0.11 -0.18 0.01 4 6 -0.01 -0.08 -0.00 0.04 0.06 0.00 0.05 0.19 0.00 5 6 0.08 0.06 0.00 -0.10 0.01 -0.01 0.07 -0.28 0.01 6 6 -0.09 0.05 -0.01 0.01 -0.05 0.00 -0.14 0.16 -0.01 7 1 0.40 -0.11 0.03 -0.15 -0.00 -0.01 0.31 0.02 0.02 8 6 0.05 -0.05 0.01 0.13 -0.05 0.04 -0.04 0.05 -0.01 9 6 -0.07 0.05 -0.05 -0.10 0.07 -0.08 0.02 -0.02 0.01 10 1 0.01 -0.36 0.19 -0.03 -0.42 0.24 0.01 0.04 -0.02 11 1 0.34 0.03 0.23 0.46 0.05 0.32 -0.02 -0.02 -0.01 12 1 -0.20 -0.00 -0.04 -0.25 0.02 -0.05 0.25 -0.01 0.03 13 1 0.23 0.11 0.02 -0.27 -0.21 -0.03 -0.28 -0.09 -0.03 14 1 0.41 -0.12 0.03 -0.23 0.03 -0.02 -0.23 -0.09 -0.02 15 1 0.12 -0.12 0.01 -0.05 -0.13 -0.00 0.10 -0.48 0.01 16 1 0.26 0.15 0.02 -0.21 -0.20 -0.01 0.24 0.00 0.02 17 1 -0.01 -0.00 0.05 0.01 -0.01 0.03 -0.01 0.01 -0.00 18 5 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 19 1 -0.01 -0.01 -0.02 -0.02 -0.00 -0.03 0.01 -0.00 0.01 20 1 0.02 0.01 -0.02 0.01 0.02 -0.02 0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 1642.6339 2326.9398 2520.8392 Red. masses -- 5.2926 1.0657 1.0423 Frc consts -- 8.4139 3.3998 3.9023 IR Inten -- 0.1148 65.2547 76.9930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 -0.12 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.13 0.04 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.27 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.27 0.14 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 -0.21 -0.05 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.29 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 7 1 -0.35 0.20 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 0.03 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.01 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 11 1 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.00 12 1 -0.01 0.02 -0.00 -0.00 0.02 0.03 -0.00 -0.00 0.00 13 1 -0.28 -0.34 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 0.28 -0.19 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 0.15 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 0.19 0.27 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 1 0.03 0.00 -0.04 0.63 -0.60 0.49 -0.01 0.01 0.01 18 5 0.00 -0.00 0.00 -0.05 0.04 -0.04 -0.04 0.03 0.03 19 1 -0.01 0.01 0.00 -0.02 0.01 -0.02 0.63 0.33 -0.11 20 1 -0.01 0.00 0.00 -0.01 0.02 -0.01 -0.18 -0.63 -0.24 46 47 48 A A A Frequencies -- 2622.9210 3154.3162 3157.3972 Red. masses -- 1.1331 1.0553 1.0873 Frc consts -- 4.5928 6.1862 6.3863 IR Inten -- 102.1661 2.5751 3.1609 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 -0.02 0.03 -0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -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 0.01 0.00 -0.02 -0.07 -0.00 7 1 -0.00 -0.00 -0.00 -0.02 -0.06 -0.00 0.26 0.78 0.01 8 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.03 -0.03 0.05 0.00 -0.01 0.00 10 1 -0.01 -0.00 -0.00 -0.54 -0.29 -0.31 -0.03 -0.02 -0.02 11 1 -0.00 -0.01 0.00 0.19 0.65 -0.21 0.02 0.07 -0.02 12 1 -0.00 -0.00 0.00 0.02 0.09 0.00 -0.04 -0.23 -0.00 13 1 0.00 -0.00 -0.00 0.03 -0.04 0.00 0.03 -0.04 0.00 14 1 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.14 0.00 15 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.21 -0.04 -0.01 16 1 -0.00 0.00 -0.00 -0.02 0.02 -0.00 0.28 -0.32 0.02 17 1 -0.02 -0.02 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 18 5 -0.07 -0.09 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.61 0.30 -0.11 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 1 0.17 0.64 0.25 0.00 0.00 -0.00 0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 3165.6345 3167.2742 3176.4575 Red. masses -- 1.0886 1.0883 1.0908 Frc consts -- 6.4273 6.4326 6.4848 IR Inten -- 1.0129 1.8188 15.0163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.03 -0.04 0.00 2 6 0.04 0.01 0.00 -0.03 -0.01 -0.00 -0.03 -0.00 -0.00 3 6 -0.01 -0.03 -0.00 0.01 0.04 0.00 -0.01 -0.05 -0.00 4 6 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.02 0.02 -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 0.01 0.00 -0.01 -0.03 -0.00 -0.01 -0.03 -0.00 7 1 -0.03 -0.08 -0.00 0.12 0.38 0.00 0.10 0.29 0.00 8 6 -0.01 -0.06 -0.00 -0.01 -0.05 -0.00 -0.00 -0.01 -0.00 9 6 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.04 -0.02 -0.02 0.02 0.01 0.01 11 1 -0.03 -0.10 0.03 -0.02 -0.05 0.02 -0.01 -0.02 0.01 12 1 0.14 0.74 0.01 0.11 0.58 0.01 0.02 0.09 0.00 13 1 0.08 -0.09 0.01 -0.14 0.16 -0.01 0.22 -0.25 0.01 14 1 0.12 0.37 0.01 -0.16 -0.48 -0.01 0.17 0.52 0.01 15 1 -0.42 -0.09 -0.03 0.41 0.09 0.03 0.36 0.07 0.03 16 1 0.16 -0.18 0.01 -0.02 0.02 -0.00 -0.39 0.44 -0.03 17 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 5 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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 3186.3873 3193.2746 3235.6895 Red. masses -- 1.0941 1.0957 1.1169 Frc consts -- 6.5447 6.5827 6.8895 IR Inten -- 18.1536 4.9055 2.8196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 2 6 -0.05 -0.01 -0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 4 6 -0.03 0.04 -0.00 0.04 -0.05 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 0.01 0.02 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 7 1 -0.07 -0.19 -0.00 -0.02 -0.07 -0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.08 -0.01 10 1 0.03 0.01 0.02 -0.03 -0.02 -0.02 0.56 0.29 0.33 11 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.17 0.62 -0.21 12 1 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 0.02 0.11 -0.00 13 1 0.35 -0.40 0.02 -0.48 0.55 -0.03 -0.02 0.03 -0.00 14 1 0.01 0.04 0.00 0.16 0.48 0.01 0.00 0.00 -0.00 15 1 0.54 0.12 0.04 0.36 0.07 0.03 -0.00 -0.00 -0.00 16 1 0.39 -0.45 0.03 0.16 -0.19 0.01 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 5 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 -0.00 0.00 0.00 0.01 0.01 0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 5 and mass 11.00931 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 118.09538 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 450.860722 1686.004993 1947.629916 X 1.000000 0.000800 0.000455 Y -0.000797 0.999970 -0.007668 Z -0.000461 0.007667 0.999970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19211 0.05137 0.04447 Rotational constants (GHZ): 4.00288 1.07042 0.92663 1 imaginary frequencies ignored. Zero-point vibrational energy 431230.4 (Joules/Mol) 103.06653 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.15 188.85 280.33 400.45 540.68 (Kelvin) 564.61 594.50 754.07 805.54 906.72 929.02 1012.65 1039.44 1100.15 1130.32 1161.89 1221.91 1276.16 1339.80 1406.65 1437.67 1455.57 1467.81 1477.32 1511.29 1533.62 1590.52 1609.65 1661.27 1678.61 1706.10 1738.20 1748.67 1836.71 1910.22 1960.53 2060.21 2142.43 2199.26 2223.69 2335.58 2363.38 3347.95 3626.93 3773.80 4538.36 4542.79 4554.64 4557.00 4570.21 4584.50 4594.41 4655.44 Zero-point correction= 0.164247 (Hartree/Particle) Thermal correction to Energy= 0.172276 Thermal correction to Enthalpy= 0.173220 Thermal correction to Gibbs Free Energy= 0.131489 Sum of electronic and zero-point Energies= -336.207924 Sum of electronic and thermal Energies= -336.199895 Sum of electronic and thermal Enthalpies= -336.198951 Sum of electronic and thermal Free Energies= -336.240682 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.105 32.188 87.832 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.214 Rotational 0.889 2.981 28.783 Vibrational 106.327 26.227 18.834 Vibration 1 0.596 1.975 4.555 Vibration 2 0.612 1.922 2.928 Vibration 3 0.636 1.847 2.181 Vibration 4 0.679 1.714 1.544 Vibration 5 0.747 1.522 1.056 Vibration 6 0.760 1.486 0.991 Vibration 7 0.777 1.442 0.915 Vibration 8 0.879 1.197 0.601 Vibration 9 0.915 1.118 0.524 Q Log10(Q) Ln(Q) Total Bot 0.330705D-60 -60.480559 -139.261633 Total V=0 0.116879D+16 15.067737 34.694746 Vib (Bot) 0.150518D-73 -73.822412 -169.982384 Vib (Bot) 1 0.361773D+01 0.558437 1.285848 Vib (Bot) 2 0.155269D+01 0.191085 0.439988 Vib (Bot) 3 0.102538D+01 0.010885 0.025063 Vib (Bot) 4 0.691394D+00 -0.160274 -0.369045 Vib (Bot) 5 0.482541D+00 -0.316466 -0.728690 Vib (Bot) 6 0.456702D+00 -0.340367 -0.783723 Vib (Bot) 7 0.427153D+00 -0.369416 -0.850612 Vib (Bot) 8 0.306816D+00 -0.513122 -1.181507 Vib (Bot) 9 0.277631D+00 -0.556533 -1.281464 Vib (V=0) 0.531966D+02 1.725884 3.973995 Vib (V=0) 1 0.415212D+01 0.618270 1.423620 Vib (V=0) 2 0.213121D+01 0.328626 0.756690 Vib (V=0) 3 0.164079D+01 0.215053 0.495178 Vib (V=0) 4 0.135324D+01 0.131376 0.302505 Vib (V=0) 5 0.119487D+01 0.077321 0.178038 Vib (V=0) 6 0.117718D+01 0.070844 0.163124 Vib (V=0) 7 0.115762D+01 0.063565 0.146363 Vib (V=0) 8 0.108663D+01 0.036082 0.083082 Vib (V=0) 9 0.107191D+01 0.030158 0.069440 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504433D+08 7.702803 17.736360 Rotational 0.435561D+06 5.639049 12.984391 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001165 -0.000000509 0.000002043 2 6 -0.000000817 0.000000351 -0.000001849 3 6 0.000000782 0.000000551 -0.000000857 4 6 0.000000349 -0.000001670 0.000000088 5 6 -0.000002954 0.000007285 0.000006053 6 6 0.000002385 0.000000025 0.000000705 7 1 -0.000000143 -0.000000496 -0.000000155 8 6 0.000005727 0.000002645 -0.000025034 9 6 0.000013196 -0.000013045 0.000002979 10 1 -0.000000900 0.000001229 0.000000412 11 1 -0.000008291 0.000009826 0.000003056 12 1 -0.000004675 -0.000009578 0.000001277 13 1 -0.000000904 0.000001134 0.000000705 14 1 0.000000034 0.000000256 0.000000269 15 1 0.000000093 -0.000000358 0.000000106 16 1 -0.000000027 -0.000000254 -0.000000325 17 1 -0.000001423 -0.000001744 0.000003729 18 5 -0.000020178 -0.000010289 0.000004549 19 1 0.000002133 0.000013185 0.000003920 20 1 0.000016777 0.000001455 -0.000001670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025034 RMS 0.000006413 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019224 RMS 0.000004338 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02553 0.00303 0.00549 0.01598 0.01672 Eigenvalues --- 0.01760 0.02121 0.02230 0.02281 0.02430 Eigenvalues --- 0.02480 0.02666 0.02757 0.02804 0.02848 Eigenvalues --- 0.03360 0.05060 0.06105 0.06387 0.09526 Eigenvalues --- 0.10474 0.10958 0.11527 0.11922 0.12239 Eigenvalues --- 0.12389 0.12825 0.13295 0.14747 0.17742 Eigenvalues --- 0.19385 0.19550 0.19727 0.20170 0.21671 Eigenvalues --- 0.23152 0.23468 0.28004 0.31228 0.33567 Eigenvalues --- 0.35230 0.35453 0.35535 0.35612 0.35773 Eigenvalues --- 0.35835 0.36169 0.36532 0.41030 0.41445 Eigenvalues --- 0.45767 0.46025 0.50494 0.56573 Eigenvectors required to have negative eigenvalues: R17 A28 D42 A29 A30 1 -0.41868 -0.40639 0.26256 0.25036 0.24654 D29 D40 D33 D36 R13 1 -0.24353 -0.24123 0.22948 0.19280 0.16559 Angle between quadratic step and forces= 60.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016306 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62720 -0.00000 0.00000 -0.00001 -0.00001 2.62720 R2 2.62628 0.00000 0.00000 0.00001 0.00001 2.62628 R3 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R4 2.63166 0.00000 0.00000 0.00000 0.00000 2.63166 R5 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R6 2.62305 -0.00000 0.00000 -0.00000 -0.00000 2.62305 R7 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R8 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R9 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R10 2.64096 -0.00000 0.00000 -0.00001 -0.00001 2.64095 R11 2.79918 0.00001 0.00000 0.00004 0.00004 2.79922 R12 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R13 2.65753 0.00001 0.00000 0.00000 0.00000 2.65753 R14 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R15 2.04125 -0.00000 0.00000 -0.00001 -0.00001 2.04124 R16 2.04206 -0.00000 0.00000 -0.00001 -0.00001 2.04206 R17 3.26907 0.00000 0.00000 0.00004 0.00004 3.26910 R18 2.33775 -0.00000 0.00000 -0.00003 -0.00003 2.33772 R19 2.25756 0.00000 0.00000 0.00001 0.00001 2.25757 R20 2.25737 -0.00000 0.00000 0.00001 0.00001 2.25737 A1 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A2 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A3 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A4 2.08890 -0.00000 0.00000 -0.00000 -0.00000 2.08890 A5 2.09759 0.00000 0.00000 0.00001 0.00001 2.09759 A6 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A7 2.10049 0.00000 0.00000 0.00001 0.00001 2.10050 A8 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A9 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08833 A10 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A11 2.08600 -0.00000 0.00000 -0.00001 -0.00001 2.08599 A12 2.09531 0.00000 0.00000 0.00002 0.00002 2.09532 A13 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A14 2.13850 0.00000 0.00000 0.00001 0.00001 2.13851 A15 2.07143 -0.00000 0.00000 -0.00001 -0.00001 2.07142 A16 2.10839 0.00000 0.00000 0.00001 0.00001 2.10839 A17 2.08975 -0.00000 0.00000 -0.00001 -0.00001 2.08974 A18 2.08505 -0.00000 0.00000 0.00000 0.00000 2.08505 A19 2.18470 -0.00000 0.00000 -0.00003 -0.00003 2.18467 A20 1.99558 -0.00000 0.00000 -0.00001 -0.00001 1.99557 A21 2.04638 0.00000 0.00000 0.00004 0.00004 2.04642 A22 2.06596 -0.00000 0.00000 0.00005 0.00005 2.06601 A23 2.07800 -0.00000 0.00000 -0.00009 -0.00009 2.07791 A24 1.28132 0.00000 0.00000 -0.00003 -0.00003 1.28129 A25 2.01242 0.00001 0.00000 0.00010 0.00010 2.01252 A26 1.92476 0.00001 0.00000 0.00001 0.00001 1.92478 A27 1.95937 -0.00001 0.00000 -0.00013 -0.00013 1.95924 A28 1.91848 -0.00000 0.00000 0.00005 0.00005 1.91853 A29 1.87005 0.00002 0.00000 0.00021 0.00021 1.87027 A30 1.87217 -0.00000 0.00000 -0.00013 -0.00013 1.87204 A31 1.80953 -0.00000 0.00000 0.00008 0.00008 1.80962 A32 1.81413 0.00000 0.00000 0.00007 0.00007 1.81420 A33 2.17024 -0.00002 0.00000 -0.00026 -0.00026 2.16998 D1 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D2 3.13680 0.00000 0.00000 0.00001 0.00001 3.13681 D3 -3.14012 0.00000 0.00000 0.00001 0.00001 -3.14012 D4 -0.00054 0.00000 0.00000 0.00001 0.00001 -0.00053 D5 0.01139 -0.00000 0.00000 -0.00001 -0.00001 0.01138 D6 -3.13317 0.00000 0.00000 -0.00000 -0.00000 -3.13318 D7 -3.13443 -0.00000 0.00000 -0.00001 -0.00001 -3.13444 D8 0.00419 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D9 -0.00641 -0.00000 0.00000 -0.00000 -0.00000 -0.00641 D10 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D11 3.13720 -0.00000 0.00000 -0.00001 -0.00001 3.13719 D12 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D13 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D14 3.13238 -0.00000 0.00000 -0.00002 -0.00002 3.13236 D15 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13511 D16 -0.00982 -0.00000 0.00000 -0.00002 -0.00002 -0.00984 D17 0.00139 -0.00000 0.00000 -0.00001 -0.00001 0.00139 D18 -3.11816 0.00000 0.00000 -0.00001 -0.00001 -3.11817 D19 -3.12381 0.00000 0.00000 0.00002 0.00002 -3.12379 D20 0.03983 0.00000 0.00000 0.00001 0.00001 0.03984 D21 -0.01064 0.00000 0.00000 0.00001 0.00001 -0.01063 D22 3.13392 0.00000 0.00000 0.00000 0.00000 3.13392 D23 3.10977 -0.00000 0.00000 0.00001 0.00001 3.10978 D24 -0.02886 -0.00000 0.00000 0.00001 0.00001 -0.02885 D25 0.34936 -0.00000 0.00000 -0.00004 -0.00004 0.34932 D26 3.12435 -0.00000 0.00000 -0.00006 -0.00006 3.12429 D27 -2.77021 -0.00000 0.00000 -0.00004 -0.00004 -2.77025 D28 0.00478 -0.00000 0.00000 -0.00006 -0.00006 0.00472 D29 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 D30 0.02163 -0.00000 0.00000 -0.00016 -0.00016 0.02147 D31 -1.83999 0.00001 0.00000 -0.00001 -0.00001 -1.84000 D32 -0.14591 0.00000 0.00000 0.00003 0.00003 -0.14587 D33 -2.74379 -0.00000 0.00000 -0.00012 -0.00012 -2.74392 D34 1.67777 0.00001 0.00000 0.00002 0.00002 1.67779 D35 -0.03362 0.00001 0.00000 0.00047 0.00047 -0.03316 D36 -1.98885 0.00000 0.00000 0.00024 0.00024 -1.98862 D37 1.92807 0.00001 0.00000 0.00050 0.00050 1.92857 D38 1.96897 0.00000 0.00000 0.00051 0.00051 1.96948 D39 0.01374 -0.00000 0.00000 0.00028 0.00028 0.01402 D40 -2.35252 0.00000 0.00000 0.00055 0.00055 -2.35197 D41 -2.04417 0.00001 0.00000 0.00056 0.00056 -2.04361 D42 2.28379 0.00000 0.00000 0.00033 0.00033 2.28411 D43 -0.08248 0.00001 0.00000 0.00059 0.00059 -0.08188 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000942 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.534059D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3903 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3898 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3926 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3881 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0834 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3982 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3975 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4813 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R13 R(8,9) 1.4063 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0834 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0802 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0806 -DE/DX = 0.0 ! ! R17 R(9,18) 1.7299 -DE/DX = 0.0 ! ! R18 R(17,18) 1.2371 -DE/DX = 0.0 ! ! R19 R(18,19) 1.1946 -DE/DX = 0.0 ! ! R20 R(18,20) 1.1945 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9598 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.2088 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.831 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6852 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.183 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.1317 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3495 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.9977 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.6528 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4222 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.519 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.0521 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.7775 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.5268 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.6839 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8017 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.7337 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.4644 -DE/DX = 0.0 ! ! A19 A(5,8,9) 125.1744 -DE/DX = 0.0 ! ! A20 A(5,8,12) 114.3382 -DE/DX = 0.0 ! ! A21 A(9,8,12) 117.2492 -DE/DX = 0.0 ! ! A22 A(8,9,10) 118.3706 -DE/DX = 0.0 ! ! A23 A(8,9,11) 119.0605 -DE/DX = 0.0 ! ! A24 A(8,9,18) 73.4142 -DE/DX = 0.0 ! ! A25 A(10,9,11) 115.303 -DE/DX = 0.0 ! ! A26 A(10,9,18) 110.2808 -DE/DX = 0.0 ! ! A27 A(11,9,18) 112.2637 -DE/DX = 0.0 ! ! A28 A(9,18,17) 109.9205 -DE/DX = 0.0 ! ! A29 A(9,18,19) 107.1462 -DE/DX = 0.0 ! ! A30 A(9,18,20) 107.2674 -DE/DX = 0.0 ! ! A31 A(17,18,19) 103.6786 -DE/DX = 0.0 ! ! A32 A(17,18,20) 103.942 -DE/DX = 0.0 ! ! A33 A(19,18,20) 124.3455 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1591 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.7256 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.9157 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -0.031 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6527 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.5177 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -179.5898 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.2399 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3671 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.6676 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 179.7481 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) -0.2173 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.4062 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 179.4721 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.6283 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) -0.5624 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0799 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -178.6572 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -178.9811 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 2.2818 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.6095 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.5604 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 178.1767 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -1.6533 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 20.0169 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 179.0122 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -158.7213 -DE/DX = 0.0 ! ! D28 D(6,5,8,12) 0.274 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 150.0874 -DE/DX = 0.0 ! ! D30 D(5,8,9,11) 1.2394 -DE/DX = 0.0 ! ! D31 D(5,8,9,18) -105.4237 -DE/DX = 0.0 ! ! D32 D(12,8,9,10) -8.3599 -DE/DX = 0.0 ! ! D33 D(12,8,9,11) -157.2079 -DE/DX = 0.0 ! ! D34 D(12,8,9,18) 96.129 -DE/DX = 0.0 ! ! D35 D(8,9,18,17) -1.9266 -DE/DX = 0.0 ! ! D36 D(8,9,18,19) -113.9529 -DE/DX = 0.0 ! ! D37 D(8,9,18,20) 110.4701 -DE/DX = 0.0 ! ! D38 D(10,9,18,17) 112.8138 -DE/DX = 0.0 ! ! D39 D(10,9,18,19) 0.7875 -DE/DX = 0.0 ! ! D40 D(10,9,18,20) -134.7895 -DE/DX = 0.0 ! ! D41 D(11,9,18,17) -117.1224 -DE/DX = 0.0 ! ! D42 D(11,9,18,19) 130.8512 -DE/DX = 0.0 ! ! D43 D(11,9,18,20) -4.7257 -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 0.114471D+01 0.290956D+01 0.970523D+01 x -0.874305D+00 -0.222226D+01 -0.741267D+01 y -0.738153D+00 -0.187620D+01 -0.625832D+01 z -0.327813D-01 -0.833218D-01 -0.277932D+00 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 0.113364D+03 0.167988D+02 0.186912D+02 aniso 0.639858D+02 0.948171D+01 0.105498D+02 xx 0.148435D+03 0.219957D+02 0.244736D+02 yx 0.800016D+01 0.118550D+01 0.131905D+01 yy 0.809997D+02 0.120029D+02 0.133551D+02 zx -0.123284D+02 -0.182687D+01 -0.203267D+01 zy -0.252516D+01 -0.374190D+00 -0.416343D+00 zz 0.110657D+03 0.163977D+02 0.182449D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 -0.00000000 6 2.00660824 1.69412748 -0.07523603 6 3.91526922 1.37531354 -1.85877518 6 3.82967449 -0.62998238 -3.54752159 6 1.81943845 -2.34362896 -3.48888496 6 -0.09607263 -1.99579841 -1.70437216 1 -1.67223753 -3.30471886 -1.64914296 6 1.66703285 -4.54443251 -5.21185813 6 3.72205406 -5.61548890 -6.51269724 1 3.66984913 -7.61242143 -6.93251436 1 5.58693984 -4.82935795 -6.24026376 1 0.01868386 -5.72529179 -4.92851241 1 5.31833974 -0.84432996 -4.93388946 1 5.47821798 2.69571918 -1.93257806 1 2.08406547 3.25720358 1.24466428 1 -1.49477906 0.23431462 1.37912524 1 0.09726315 -3.01106864 -7.71165085 5 1.98547004 -3.94704695 -8.72343944 1 1.12545237 -5.45311610 -10.16867098 1 3.21924436 -2.15763660 -9.33295819 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.114471D+01 0.290956D+01 0.970523D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.114471D+01 0.290956D+01 0.970523D+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 0.113364D+03 0.167988D+02 0.186912D+02 aniso 0.639858D+02 0.948171D+01 0.105498D+02 xx 0.100253D+03 0.148560D+02 0.165295D+02 yx 0.615499D+01 0.912075D+00 0.101482D+01 yy 0.112228D+03 0.166304D+02 0.185039D+02 zx -0.116446D+02 -0.172555D+01 -0.191993D+01 zy 0.316728D+02 0.469343D+01 0.522214D+01 zz 0.127611D+03 0.189100D+02 0.210402D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H11B1\ESSELMAN\01-Sep -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C8H11B Markovnikov BH3 styrene TS\\0,1\C,0.,0.,0.\C,0.,0 .,1.390256903\C,1.2098472546,0.,2.0799282853\C,2.4123498037,-0.0076738 563,1.3866478937\C,2.4235292573,-0.0069435983,-0.0114843229\C,1.204055 0298,0.0033439432,-0.6940376257\H,1.199770448,0.0112599184,-1.77857072 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Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 55 minutes 4.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 28.0 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 1 14:52:40 2026.