Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/272947/Gau-74207.inp" -scrdir="/scratch/webmo-1704971/272947/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 74209. 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 10-Aug-2025 ****************************************** %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; ------------------------------- C9H11Br 1-bromo-1-phenylpropane ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 1 B7 2 A6 3 D5 0 C 8 B8 1 A7 2 D6 0 C 9 B9 8 A8 1 D7 0 C 10 B10 9 A9 8 D8 0 C 1 B11 8 A10 9 D9 0 H 12 B12 1 A11 8 D10 0 H 11 B13 12 A12 1 D11 0 H 10 B14 9 A13 8 D12 0 H 9 B15 10 A14 11 D13 0 H 8 B16 9 A15 10 D14 0 H 3 B17 4 A16 5 D15 0 H 3 B18 4 A17 5 D16 0 Br 2 B19 1 A18 8 D17 0 H 2 B20 1 A19 8 D18 0 Variables: B1 1.5004 B2 1.55179 B3 1.52947 B4 1.09277 B5 1.09082 B6 1.08996 B7 1.39553 B8 1.39135 B9 1.38947 B10 1.39322 B11 1.39833 B12 1.08377 B13 1.08358 B14 1.08341 B15 1.08351 B16 1.08451 B17 1.09361 B18 1.09173 B19 2.03832 B20 1.0848 A1 115.55028 A2 119.47407 A3 109.1498 A4 111.90569 A5 111.84771 A6 119.64473 A7 120.85299 A8 120.02549 A9 119.62087 A10 118.6046 A11 119.81083 A12 119.75248 A13 120.22834 A14 120.1846 A15 119.69121 A16 108.30075 A17 108.63311 A18 108.02405 A19 109.07045 D1 119.99989 D2 -179.54785 D3 -60.01973 D4 60.82379 D5 129.84619 D6 -178.82919 D7 -0.36345 D8 0.08568 D9 0.35573 D10 179.06378 D11 179.7033 D12 -179.85444 D13 179.99953 D14 179.56037 D15 58.46138 D16 -56.1352 D17 -101.86372 D18 5.56251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5004 estimate D2E/DX2 ! ! R2 R(1,8) 1.3955 estimate D2E/DX2 ! ! R3 R(1,12) 1.3983 estimate D2E/DX2 ! ! R4 R(2,3) 1.5518 estimate D2E/DX2 ! ! R5 R(2,20) 2.0383 estimate D2E/DX2 ! ! R6 R(2,21) 1.0848 estimate D2E/DX2 ! ! R7 R(3,4) 1.5295 estimate D2E/DX2 ! ! R8 R(3,18) 1.0936 estimate D2E/DX2 ! ! R9 R(3,19) 1.0917 estimate D2E/DX2 ! ! R10 R(4,5) 1.0928 estimate D2E/DX2 ! ! R11 R(4,6) 1.0908 estimate D2E/DX2 ! ! R12 R(4,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.3913 estimate D2E/DX2 ! ! R14 R(8,17) 1.0845 estimate D2E/DX2 ! ! R15 R(9,10) 1.3895 estimate D2E/DX2 ! ! R16 R(9,16) 1.0835 estimate D2E/DX2 ! ! R17 R(10,11) 1.3932 estimate D2E/DX2 ! ! R18 R(10,15) 1.0834 estimate D2E/DX2 ! ! R19 R(11,12) 1.3877 estimate D2E/DX2 ! ! R20 R(11,14) 1.0836 estimate D2E/DX2 ! ! R21 R(12,13) 1.0838 estimate D2E/DX2 ! ! A1 A(2,1,8) 119.6447 estimate D2E/DX2 ! ! A2 A(2,1,12) 121.7455 estimate D2E/DX2 ! ! A3 A(8,1,12) 118.6046 estimate D2E/DX2 ! ! A4 A(1,2,3) 115.5503 estimate D2E/DX2 ! ! A5 A(1,2,20) 108.024 estimate D2E/DX2 ! ! A6 A(1,2,21) 109.0705 estimate D2E/DX2 ! ! A7 A(3,2,20) 113.4632 estimate D2E/DX2 ! ! A8 A(3,2,21) 109.8399 estimate D2E/DX2 ! ! A9 A(20,2,21) 99.6748 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.4741 estimate D2E/DX2 ! ! A11 A(2,3,18) 106.4626 estimate D2E/DX2 ! ! A12 A(2,3,19) 107.2812 estimate D2E/DX2 ! ! A13 A(4,3,18) 108.3007 estimate D2E/DX2 ! ! A14 A(4,3,19) 108.6331 estimate D2E/DX2 ! ! A15 A(18,3,19) 105.9104 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.1498 estimate D2E/DX2 ! ! A17 A(3,4,6) 111.9057 estimate D2E/DX2 ! ! A18 A(3,4,7) 111.8477 estimate D2E/DX2 ! ! A19 A(5,4,6) 108.0338 estimate D2E/DX2 ! ! A20 A(5,4,7) 108.1434 estimate D2E/DX2 ! ! A21 A(6,4,7) 107.6183 estimate D2E/DX2 ! ! A22 A(1,8,9) 120.853 estimate D2E/DX2 ! ! A23 A(1,8,17) 119.4558 estimate D2E/DX2 ! ! A24 A(9,8,17) 119.6912 estimate D2E/DX2 ! ! A25 A(8,9,10) 120.0255 estimate D2E/DX2 ! ! A26 A(8,9,16) 119.7899 estimate D2E/DX2 ! ! A27 A(10,9,16) 120.1846 estimate D2E/DX2 ! ! A28 A(9,10,11) 119.6209 estimate D2E/DX2 ! ! A29 A(9,10,15) 120.2283 estimate D2E/DX2 ! ! A30 A(11,10,15) 120.1508 estimate D2E/DX2 ! ! A31 A(10,11,12) 120.234 estimate D2E/DX2 ! ! A32 A(10,11,14) 120.0135 estimate D2E/DX2 ! ! A33 A(12,11,14) 119.7525 estimate D2E/DX2 ! ! A34 A(1,12,11) 120.6608 estimate D2E/DX2 ! ! A35 A(1,12,13) 119.8108 estimate D2E/DX2 ! ! A36 A(11,12,13) 119.5228 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 129.8462 estimate D2E/DX2 ! ! D2 D(8,1,2,20) -101.8637 estimate D2E/DX2 ! ! D3 D(8,1,2,21) 5.5625 estimate D2E/DX2 ! ! D4 D(12,1,2,3) -49.3123 estimate D2E/DX2 ! ! D5 D(12,1,2,20) 78.9778 estimate D2E/DX2 ! ! D6 D(12,1,2,21) -173.596 estimate D2E/DX2 ! ! D7 D(2,1,8,9) -178.8292 estimate D2E/DX2 ! ! D8 D(2,1,8,17) 1.2468 estimate D2E/DX2 ! ! D9 D(12,1,8,9) 0.3557 estimate D2E/DX2 ! ! D10 D(12,1,8,17) -179.5683 estimate D2E/DX2 ! ! D11 D(2,1,12,11) 179.0911 estimate D2E/DX2 ! ! D12 D(2,1,12,13) -1.7692 estimate D2E/DX2 ! ! D13 D(8,1,12,11) -0.0759 estimate D2E/DX2 ! ! D14 D(8,1,12,13) 179.0638 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 119.9999 estimate D2E/DX2 ! ! D16 D(1,2,3,18) -117.1041 estimate D2E/DX2 ! ! D17 D(1,2,3,19) -4.0687 estimate D2E/DX2 ! ! D18 D(20,2,3,4) -5.5468 estimate D2E/DX2 ! ! D19 D(20,2,3,18) 117.3492 estimate D2E/DX2 ! ! D20 D(20,2,3,19) -129.6154 estimate D2E/DX2 ! ! D21 D(21,2,3,4) -116.1181 estimate D2E/DX2 ! ! D22 D(21,2,3,18) 6.7778 estimate D2E/DX2 ! ! D23 D(21,2,3,19) 119.8132 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -179.5478 estimate D2E/DX2 ! ! D25 D(2,3,4,6) -60.0197 estimate D2E/DX2 ! ! D26 D(2,3,4,7) 60.8238 estimate D2E/DX2 ! ! D27 D(18,3,4,5) 58.4614 estimate D2E/DX2 ! ! D28 D(18,3,4,6) 177.9895 estimate D2E/DX2 ! ! D29 D(18,3,4,7) -61.167 estimate D2E/DX2 ! ! D30 D(19,3,4,5) -56.1352 estimate D2E/DX2 ! ! D31 D(19,3,4,6) 63.3929 estimate D2E/DX2 ! ! D32 D(19,3,4,7) -175.7636 estimate D2E/DX2 ! ! D33 D(1,8,9,10) -0.3635 estimate D2E/DX2 ! ! D34 D(1,8,9,16) 179.7224 estimate D2E/DX2 ! ! D35 D(17,8,9,10) 179.5604 estimate D2E/DX2 ! ! D36 D(17,8,9,16) -0.3538 estimate D2E/DX2 ! ! D37 D(8,9,10,11) 0.0857 estimate D2E/DX2 ! ! D38 D(8,9,10,15) -179.8544 estimate D2E/DX2 ! ! D39 D(16,9,10,11) 179.9995 estimate D2E/DX2 ! ! D40 D(16,9,10,15) 0.0594 estimate D2E/DX2 ! ! D41 D(9,10,11,12) 0.1917 estimate D2E/DX2 ! ! D42 D(9,10,11,14) -179.7078 estimate D2E/DX2 ! ! D43 D(15,10,11,12) -179.8681 estimate D2E/DX2 ! ! D44 D(15,10,11,14) 0.2324 estimate D2E/DX2 ! ! D45 D(10,11,12,1) -0.1964 estimate D2E/DX2 ! ! D46 D(10,11,12,13) -179.3386 estimate D2E/DX2 ! ! D47 D(14,11,12,1) 179.7033 estimate D2E/DX2 ! ! D48 D(14,11,12,13) 0.5612 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= 115 maximum allowed number of steps= 126. 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 1.500402 3 6 0 1.400034 0.000000 2.169692 4 6 0 1.791839 1.153131 3.094918 5 1 0 2.807030 0.987611 3.463886 6 1 0 1.772654 2.113779 2.578505 7 1 0 1.126107 1.227441 3.954742 8 6 0 -0.777118 -0.931199 -0.690257 9 6 0 -0.777257 -0.969457 -2.081078 10 6 0 -0.002883 -0.068347 -2.801476 11 6 0 0.772523 0.869486 -2.123042 12 6 0 0.775238 0.901690 -0.735728 13 1 0 1.374325 1.643029 -0.219917 14 1 0 1.375144 1.578293 -2.678554 15 1 0 -0.002341 -0.093672 -3.884586 16 1 0 -1.383733 -1.702648 -2.599365 17 1 0 -1.389078 -1.632423 -0.133517 18 1 0 1.473553 -0.933602 2.734466 19 1 0 2.141105 -0.073965 1.371439 20 35 0 -1.201050 1.521335 2.131091 21 1 0 -0.577523 -0.847135 1.854840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500402 0.000000 3 C 2.582181 1.551787 0.000000 4 C 3.757515 2.661368 1.529466 0.000000 5 H 4.566541 3.565118 2.151732 1.092770 0.000000 6 H 3.776116 2.961869 2.184956 1.090822 1.766943 7 H 4.291237 2.966229 2.183587 1.089964 1.767474 8 C 1.395528 2.504002 3.713008 5.027079 5.812474 9 C 2.423811 3.790907 4.873345 6.156019 6.886498 10 C 2.802311 4.302421 5.165787 6.283351 6.947332 11 C 2.420766 3.805541 4.424630 5.324150 5.947011 12 C 1.398333 2.532650 3.105621 3.971215 4.666082 13 H 2.153295 2.747328 2.900075 3.376750 4.006571 14 H 3.399512 4.673938 5.098737 5.804082 6.334727 15 H 3.885716 5.385803 6.215281 7.313485 7.941144 16 H 3.401533 4.649927 5.778605 7.117907 7.846210 17 H 2.147596 2.695186 3.968465 5.319806 6.116633 18 H 3.243498 2.136794 1.093612 2.141422 2.449750 19 H 2.543746 2.146260 1.091726 2.144325 2.439003 20 Br 2.880717 2.038321 3.013567 3.165743 4.257454 21 H 2.119340 1.084803 2.174281 3.339571 4.172592 6 7 8 9 10 6 H 0.000000 7 H 1.760014 0.000000 8 C 5.143737 5.464248 0.000000 9 C 6.141669 6.699275 1.391348 0.000000 10 C 6.071112 6.971382 2.408568 1.389470 0.000000 11 C 4.965186 6.098575 2.774298 2.405263 1.393218 12 C 3.667170 4.714842 2.402365 2.778740 2.411174 13 H 2.865560 4.202631 3.387710 3.862423 3.389684 14 H 5.299191 6.647235 3.857863 3.388338 2.150696 15 H 7.056556 8.029558 3.391971 2.149450 1.083406 16 H 7.165070 7.605330 2.146581 1.083515 2.149078 17 H 5.602288 5.587382 1.084513 2.146356 3.389082 18 H 3.065994 2.505973 4.098079 5.315722 5.794410 19 H 2.525665 3.065507 3.674434 4.608537 4.691474 20 Br 3.064978 2.971151 3.762265 4.911824 5.319108 21 H 3.848900 3.408197 2.554295 3.942881 4.755838 11 12 13 14 15 11 C 0.000000 12 C 1.387691 0.000000 13 H 2.140659 1.083767 0.000000 14 H 1.083583 2.142954 2.459489 0.000000 15 H 2.152004 3.392739 4.282656 2.479404 0.000000 16 H 3.390014 3.862237 4.945929 4.287452 2.479686 17 H 3.858792 3.386539 4.286309 4.942351 4.285010 18 H 5.228572 3.987253 3.921384 5.968256 6.833417 19 H 3.869692 2.694002 2.463418 4.440618 5.676314 20 Br 4.734717 3.536711 3.489213 5.456437 6.342990 21 H 4.537947 3.405788 3.783549 5.499752 5.817177 16 17 18 19 20 16 H 0.000000 17 H 2.466854 0.000000 18 H 6.099613 4.111974 0.000000 19 H 5.553771 4.141965 1.744261 0.000000 20 Br 5.727535 3.887157 3.680256 3.780483 0.000000 21 H 4.606715 2.286670 2.233413 2.867474 2.464701 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863560 0.170790 0.353505 2 6 0 -0.568196 0.259922 0.793208 3 6 0 -1.176298 1.687524 0.807549 4 6 0 -2.394524 1.995373 -0.064473 5 1 0 -2.675086 3.043093 0.068617 6 1 0 -2.188640 1.832787 -1.123279 7 1 0 -3.251705 1.377782 0.203564 8 6 0 1.782970 -0.531138 1.134197 9 6 0 3.121565 -0.609402 0.762865 10 6 0 3.557181 0.009542 -0.402370 11 6 0 2.647037 0.708290 -1.192590 12 6 0 1.313651 0.789611 -0.816885 13 1 0 0.613437 1.327006 -1.445740 14 1 0 2.978910 1.189369 -2.105045 15 1 0 4.598301 -0.051287 -0.695865 16 1 0 3.821550 -1.155225 1.384236 17 1 0 1.447460 -1.022292 2.041043 18 1 0 -1.435210 1.903666 1.847854 19 1 0 -0.376330 2.383414 0.547447 20 35 0 -1.649942 -1.071983 -0.307068 21 1 0 -0.666395 -0.191967 1.774508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6017925 0.5659512 0.4958091 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.2291820354 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.94D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82749394 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.79702 -62.45141 -56.27116 -56.26735 -56.26731 Alpha occ. eigenvalues -- -10.23999 -10.19483 -10.18635 -10.18421 -10.18350 Alpha occ. eigenvalues -- -10.18313 -10.18284 -10.18245 -10.16502 -8.66966 Alpha occ. eigenvalues -- -6.50040 -6.48827 -6.48819 -2.61067 -2.60729 Alpha occ. eigenvalues -- -2.60724 -2.59759 -2.59758 -0.87757 -0.82718 Alpha occ. eigenvalues -- -0.76374 -0.75889 -0.75079 -0.68447 -0.62459 Alpha occ. eigenvalues -- -0.61588 -0.57598 -0.52737 -0.48898 -0.47065 Alpha occ. eigenvalues -- -0.45638 -0.44334 -0.43280 -0.41969 -0.41597 Alpha occ. eigenvalues -- -0.38008 -0.37701 -0.36162 -0.35138 -0.34815 Alpha occ. eigenvalues -- -0.34246 -0.27979 -0.27508 -0.26571 -0.25436 Alpha virt. eigenvalues -- -0.05244 -0.02351 -0.00518 0.00182 0.00908 Alpha virt. eigenvalues -- 0.01527 0.02532 0.03192 0.03380 0.04323 Alpha virt. eigenvalues -- 0.05374 0.05435 0.05967 0.06243 0.07059 Alpha virt. eigenvalues -- 0.08498 0.08556 0.09065 0.09440 0.09718 Alpha virt. eigenvalues -- 0.09825 0.11422 0.11839 0.12267 0.12362 Alpha virt. eigenvalues -- 0.13445 0.14029 0.14445 0.15276 0.15490 Alpha virt. eigenvalues -- 0.15776 0.16170 0.16583 0.17761 0.18439 Alpha virt. eigenvalues -- 0.18497 0.18660 0.19694 0.19985 0.20515 Alpha virt. eigenvalues -- 0.21087 0.21173 0.21762 0.22194 0.22602 Alpha virt. eigenvalues -- 0.22747 0.23234 0.23875 0.24681 0.24791 Alpha virt. eigenvalues -- 0.25606 0.26826 0.28207 0.28463 0.29291 Alpha virt. eigenvalues -- 0.30010 0.31206 0.31579 0.32057 0.33765 Alpha virt. eigenvalues -- 0.34310 0.35116 0.35527 0.38082 0.39363 Alpha virt. eigenvalues -- 0.39848 0.40410 0.42433 0.43505 0.43953 Alpha virt. eigenvalues -- 0.46052 0.47487 0.48152 0.49608 0.50573 Alpha virt. eigenvalues -- 0.51332 0.51570 0.52313 0.53203 0.53411 Alpha virt. eigenvalues -- 0.54227 0.55512 0.56024 0.57074 0.57858 Alpha virt. eigenvalues -- 0.58573 0.60116 0.60385 0.61569 0.61766 Alpha virt. eigenvalues -- 0.62508 0.62965 0.63701 0.64104 0.65335 Alpha virt. eigenvalues -- 0.66039 0.67167 0.67622 0.68581 0.68783 Alpha virt. eigenvalues -- 0.69425 0.70834 0.71863 0.73413 0.74412 Alpha virt. eigenvalues -- 0.75191 0.76793 0.77317 0.77673 0.78394 Alpha virt. eigenvalues -- 0.79851 0.80324 0.80965 0.81384 0.82366 Alpha virt. eigenvalues -- 0.83366 0.84519 0.86978 0.87172 0.88033 Alpha virt. eigenvalues -- 0.90241 0.93529 0.95875 0.96508 0.98162 Alpha virt. eigenvalues -- 1.00100 1.02015 1.04072 1.06572 1.08438 Alpha virt. eigenvalues -- 1.09232 1.12977 1.14473 1.16377 1.17927 Alpha virt. eigenvalues -- 1.19772 1.20781 1.22433 1.24025 1.25010 Alpha virt. eigenvalues -- 1.25773 1.28216 1.30047 1.31619 1.32123 Alpha virt. eigenvalues -- 1.33602 1.33982 1.34504 1.35786 1.35936 Alpha virt. eigenvalues -- 1.39610 1.41342 1.43960 1.44504 1.47218 Alpha virt. eigenvalues -- 1.48028 1.49575 1.52376 1.55361 1.57147 Alpha virt. eigenvalues -- 1.59426 1.61565 1.62936 1.67230 1.68473 Alpha virt. eigenvalues -- 1.73250 1.75583 1.77198 1.77789 1.81569 Alpha virt. eigenvalues -- 1.83213 1.88202 1.90449 1.91487 1.92555 Alpha virt. eigenvalues -- 1.95758 1.96312 1.98802 2.00124 2.04438 Alpha virt. eigenvalues -- 2.05791 2.08671 2.10930 2.11577 2.14194 Alpha virt. eigenvalues -- 2.14729 2.17602 2.19054 2.21929 2.25125 Alpha virt. eigenvalues -- 2.26744 2.32377 2.33039 2.33575 2.35378 Alpha virt. eigenvalues -- 2.38289 2.39109 2.42551 2.44381 2.47379 Alpha virt. eigenvalues -- 2.52600 2.59153 2.65398 2.66407 2.66470 Alpha virt. eigenvalues -- 2.68697 2.71308 2.72923 2.74681 2.76535 Alpha virt. eigenvalues -- 2.77079 2.80085 2.82230 2.83826 2.83969 Alpha virt. eigenvalues -- 2.84609 2.87142 2.89141 2.90854 2.91446 Alpha virt. eigenvalues -- 2.96036 2.97317 3.04268 3.07533 3.10499 Alpha virt. eigenvalues -- 3.11399 3.12087 3.16341 3.17087 3.22082 Alpha virt. eigenvalues -- 3.24434 3.25307 3.25780 3.27339 3.29186 Alpha virt. eigenvalues -- 3.29493 3.30708 3.31465 3.32363 3.34964 Alpha virt. eigenvalues -- 3.36437 3.40907 3.41886 3.43674 3.45164 Alpha virt. eigenvalues -- 3.45677 3.47868 3.49896 3.51333 3.54038 Alpha virt. eigenvalues -- 3.54666 3.55477 3.57315 3.58529 3.59936 Alpha virt. eigenvalues -- 3.60618 3.62238 3.65117 3.66078 3.67224 Alpha virt. eigenvalues -- 3.67548 3.69946 3.74531 3.75380 3.77364 Alpha virt. eigenvalues -- 3.79209 3.83902 3.85382 3.87864 3.88952 Alpha virt. eigenvalues -- 3.93163 3.94584 3.95725 3.96570 3.99128 Alpha virt. eigenvalues -- 4.08876 4.12431 4.22351 4.24022 4.24726 Alpha virt. eigenvalues -- 4.27762 4.36893 4.51834 4.54122 4.58891 Alpha virt. eigenvalues -- 4.67320 4.82547 4.90752 5.29452 6.26184 Alpha virt. eigenvalues -- 6.28161 6.35321 6.39660 6.43435 6.94825 Alpha virt. eigenvalues -- 7.63889 7.67288 7.79632 23.64851 23.86766 Alpha virt. eigenvalues -- 23.93427 24.00020 24.01608 24.03984 24.09158 Alpha virt. eigenvalues -- 24.10811 24.14748 48.14832 289.84613 289.87820 Alpha virt. eigenvalues -- 290.027561020.99060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.355759 -2.908686 -0.158574 0.137108 -0.013266 0.019942 2 C -2.908686 7.900743 -0.158232 -0.082021 0.030013 -0.025864 3 C -0.158574 -0.158232 5.549808 0.090312 -0.037281 -0.049467 4 C 0.137108 -0.082021 0.090312 5.255864 0.385588 0.434591 5 H -0.013266 0.030013 -0.037281 0.385588 0.575652 -0.028913 6 H 0.019942 -0.025864 -0.049467 0.434591 -0.028913 0.558955 7 H -0.005198 -0.018511 -0.027749 0.431167 -0.028980 -0.031226 8 C -2.468907 0.558265 0.254891 0.044050 -0.003095 -0.001678 9 C 0.393134 -0.258558 -0.033372 -0.002467 -0.000167 0.000274 10 C -0.871693 0.103437 0.032602 -0.000328 0.000159 -0.000361 11 C 0.308555 -0.372307 -0.110948 0.005687 -0.000122 0.007096 12 C -0.497486 0.726799 -0.006211 -0.069443 0.009269 -0.007350 13 H -0.057248 -0.004139 0.011901 -0.002188 0.000092 0.000947 14 H 0.034678 0.001675 -0.000561 0.000116 -0.000000 -0.000004 15 H -0.004033 0.002006 -0.000296 -0.000002 -0.000000 -0.000000 16 H 0.017918 0.002915 0.000232 0.000002 0.000000 -0.000000 17 H -0.100030 0.002831 0.000714 -0.000171 -0.000001 -0.000003 18 H 0.017647 -0.030032 0.403358 -0.036311 -0.005862 0.008078 19 H -0.086519 -0.048809 0.474696 -0.050807 -0.006042 -0.006436 20 Br -0.314034 0.404335 -0.117954 -0.066740 0.005135 -0.004026 21 H -0.259972 0.513300 -0.031196 0.004328 -0.000188 -0.000344 7 8 9 10 11 12 1 C -0.005198 -2.468907 0.393134 -0.871693 0.308555 -0.497486 2 C -0.018511 0.558265 -0.258558 0.103437 -0.372307 0.726799 3 C -0.027749 0.254891 -0.033372 0.032602 -0.110948 -0.006211 4 C 0.431167 0.044050 -0.002467 -0.000328 0.005687 -0.069443 5 H -0.028980 -0.003095 -0.000167 0.000159 -0.000122 0.009269 6 H -0.031226 -0.001678 0.000274 -0.000361 0.007096 -0.007350 7 H 0.545049 -0.001480 0.000062 0.000032 0.000109 0.003462 8 C -0.001480 11.616505 -0.271386 0.540300 -1.313351 -3.247247 9 C 0.000062 -0.271386 5.729411 0.217169 0.447158 -0.370076 10 C 0.000032 0.540300 0.217169 5.319904 0.241616 0.159051 11 C 0.000109 -1.313351 0.447158 0.241616 6.346015 0.371993 12 C 0.003462 -3.247247 -0.370076 0.159051 0.371993 9.196545 13 H -0.000072 0.043152 -0.013341 0.027212 -0.075436 0.408684 14 H 0.000000 -0.005434 0.024197 -0.076089 0.426684 -0.069863 15 H 0.000000 0.026955 -0.072855 0.429792 -0.079434 0.034487 16 H -0.000000 -0.037909 0.406587 -0.066408 0.020839 -0.007896 17 H 0.000004 0.434241 -0.022474 0.025053 -0.004806 -0.007169 18 H -0.006813 0.012055 0.000062 -0.000575 0.000337 -0.019654 19 H 0.007132 -0.034233 0.001201 0.002709 -0.000093 0.082056 20 Br -0.003225 -0.034006 -0.015729 0.011012 0.035307 0.206313 21 H 0.000210 0.191019 0.015380 0.002368 -0.008270 -0.097731 13 14 15 16 17 18 1 C -0.057248 0.034678 -0.004033 0.017918 -0.100030 0.017647 2 C -0.004139 0.001675 0.002006 0.002915 0.002831 -0.030032 3 C 0.011901 -0.000561 -0.000296 0.000232 0.000714 0.403358 4 C -0.002188 0.000116 -0.000002 0.000002 -0.000171 -0.036311 5 H 0.000092 -0.000000 -0.000000 0.000000 -0.000001 -0.005862 6 H 0.000947 -0.000004 -0.000000 -0.000000 -0.000003 0.008078 7 H -0.000072 0.000000 0.000000 -0.000000 0.000004 -0.006813 8 C 0.043152 -0.005434 0.026955 -0.037909 0.434241 0.012055 9 C -0.013341 0.024197 -0.072855 0.406587 -0.022474 0.000062 10 C 0.027212 -0.076089 0.429792 -0.066408 0.025053 -0.000575 11 C -0.075436 0.426684 -0.079434 0.020839 -0.004806 0.000337 12 C 0.408684 -0.069863 0.034487 -0.007896 -0.007169 -0.019654 13 H 0.574221 -0.005950 -0.000429 0.000101 -0.000422 -0.000012 14 H -0.005950 0.589711 -0.005520 -0.000416 0.000103 -0.000002 15 H -0.000429 -0.005520 0.589506 -0.005691 -0.000421 -0.000000 16 H 0.000101 -0.000416 -0.005691 0.589552 -0.006224 -0.000002 17 H -0.000422 0.000103 -0.000421 -0.006224 0.588069 -0.000201 18 H -0.000012 -0.000002 -0.000000 -0.000002 -0.000201 0.601454 19 H -0.001002 0.000103 0.000000 0.000003 0.000215 -0.040172 20 Br -0.000337 0.000204 -0.000175 0.000073 0.000803 0.005968 21 H -0.000243 0.000027 -0.000005 -0.000095 0.008440 -0.017882 19 20 21 1 C -0.086519 -0.314034 -0.259972 2 C -0.048809 0.404335 0.513300 3 C 0.474696 -0.117954 -0.031196 4 C -0.050807 -0.066740 0.004328 5 H -0.006042 0.005135 -0.000188 6 H -0.006436 -0.004026 -0.000344 7 H 0.007132 -0.003225 0.000210 8 C -0.034233 -0.034006 0.191019 9 C 0.001201 -0.015729 0.015380 10 C 0.002709 0.011012 0.002368 11 C -0.000093 0.035307 -0.008270 12 C 0.082056 0.206313 -0.097731 13 H -0.001002 -0.000337 -0.000243 14 H 0.000103 0.000204 0.000027 15 H 0.000000 -0.000175 -0.000005 16 H 0.000003 0.000073 -0.000095 17 H 0.000215 0.000803 0.008440 18 H -0.040172 0.005968 -0.017882 19 H 0.575508 0.008461 0.004427 20 Br 0.008461 35.019273 -0.037237 21 H 0.004427 -0.037237 0.588752 Mulliken charges: 1 1 C 1.460905 2 C -0.339162 3 C -0.086672 4 C -0.478335 5 H 0.118009 6 H 0.125789 7 H 0.136027 8 C -0.302706 9 C -0.174209 10 C -0.096961 11 C -0.246630 12 C -0.798534 13 H 0.094508 14 H 0.086339 15 H 0.086115 16 H 0.086418 17 H 0.081448 18 H 0.108560 19 H 0.117602 20 Br -0.103423 21 H 0.124912 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.460905 2 C -0.214250 3 C 0.139490 4 C -0.098510 8 C -0.221258 9 C -0.087790 10 C -0.010846 11 C -0.160291 12 C -0.704026 20 Br -0.103423 Electronic spatial extent (au): = 2311.0692 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3261 Y= 1.6674 Z= 0.9591 Tot= 2.3363 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.0687 YY= -74.9248 ZZ= -70.3823 XY= -3.6558 XZ= -1.8013 YZ= -2.8640 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0566 YY= -2.7996 ZZ= 1.7430 XY= -3.6558 XZ= -1.8013 YZ= -2.8640 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.6985 YYY= -30.1861 ZZZ= -6.7254 XYY= -23.8003 XXY= -14.4934 XXZ= -6.9322 XZZ= -16.1094 YZZ= -10.7911 YYZ= -3.8973 XYZ= -10.1500 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1915.3669 YYYY= -622.5304 ZZZZ= -348.5397 XXXY= 26.1757 XXXZ= -3.3693 YYYX= 49.2505 YYYZ= 13.0611 ZZZX= 7.6742 ZZZY= -4.1917 XXYY= -451.2202 XXZZ= -385.6142 YYZZ= -157.5164 XXYZ= -14.3398 YYXZ= 8.8221 ZZXY= 19.1129 N-N= 7.462291820354D+02 E-N=-8.456552671729D+03 KE= 2.919402848647D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010387 0.000277853 0.000009609 2 6 0.000040007 -0.000343976 -0.000123853 3 6 -0.000165424 -0.000080404 0.000346417 4 6 0.000116307 0.000151891 -0.000231437 5 1 0.000000078 -0.000003490 -0.000001479 6 1 0.000002665 -0.000007709 0.000001605 7 1 -0.000001311 0.000000956 0.000003852 8 6 -0.000005917 0.000002334 -0.000000606 9 6 0.000001621 -0.000000202 0.000000143 10 6 0.000001191 -0.000004072 0.000007007 11 6 -0.000001062 0.000006529 -0.000000189 12 6 0.000014644 -0.000001716 -0.000000486 13 1 -0.000002065 0.000003529 0.000001394 14 1 0.000000605 0.000000241 0.000000476 15 1 -0.000001365 0.000000113 -0.000000571 16 1 -0.000000827 0.000000653 -0.000000160 17 1 -0.000000952 0.000003009 0.000004758 18 1 0.000001799 0.000002127 0.000003904 19 1 0.000005255 -0.000000669 -0.000006947 20 35 0.000006096 -0.000001498 -0.000004906 21 1 -0.000000957 -0.000005500 -0.000008532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346417 RMS 0.000085212 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000260375 RMS 0.000043180 Search for a saddle point. Step number 1 out of a maximum of 115 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 0.00376 0.00761 0.01575 0.02138 Eigenvalues --- 0.02173 0.02181 0.02197 0.02202 0.02211 Eigenvalues --- 0.02217 0.02225 0.02885 0.04244 0.04654 Eigenvalues --- 0.05169 0.05389 0.05676 0.09447 0.11086 Eigenvalues --- 0.12873 0.12972 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18916 0.22000 0.22000 0.22032 0.23286 Eigenvalues --- 0.23473 0.24997 0.27500 0.29473 0.32335 Eigenvalues --- 0.34399 0.34494 0.34614 0.34718 0.34817 Eigenvalues --- 0.35420 0.35454 0.35543 0.35565 0.35573 Eigenvalues --- 0.35586 0.42419 0.42536 0.46357 0.46588 Eigenvalues --- 0.47167 0.47514 Eigenvectors required to have negative eigenvalues: D16 D15 D17 D22 D19 1 0.33333 0.33333 0.33333 0.33333 0.33333 D21 D18 D23 D20 D32 1 0.33333 0.33333 0.33333 0.33333 0.00000 RFO step: Lambda0=2.326570747D-03 Lambda=-3.38580453D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182682 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83535 -0.00002 0.00000 -0.00006 -0.00006 2.83528 R2 2.63717 -0.00001 0.00000 -0.00001 -0.00001 2.63715 R3 2.64247 0.00001 0.00000 0.00001 0.00001 2.64248 R4 2.93245 0.00001 0.00000 0.00004 0.00004 2.93250 R5 3.85187 -0.00001 0.00000 -0.00005 -0.00005 3.85182 R6 2.04998 0.00000 0.00000 0.00001 0.00001 2.04999 R7 2.89027 -0.00000 0.00000 -0.00000 -0.00000 2.89027 R8 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R9 2.06306 0.00001 0.00000 0.00003 0.00003 2.06309 R10 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R11 2.06136 -0.00001 0.00000 -0.00002 -0.00002 2.06133 R12 2.05973 0.00000 0.00000 0.00001 0.00001 2.05975 R13 2.62927 -0.00000 0.00000 -0.00001 -0.00001 2.62926 R14 2.04943 0.00000 0.00000 0.00000 0.00000 2.04944 R15 2.62572 0.00000 0.00000 0.00000 0.00000 2.62572 R16 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R17 2.63280 0.00000 0.00000 0.00001 0.00001 2.63281 R18 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R19 2.62236 -0.00000 0.00000 -0.00001 -0.00001 2.62235 R20 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R21 2.04802 0.00000 0.00000 0.00001 0.00001 2.04803 A1 2.08819 0.00000 0.00000 0.00001 0.00001 2.08820 A2 2.12486 -0.00001 0.00000 -0.00005 -0.00005 2.12481 A3 2.07004 0.00001 0.00000 0.00004 0.00004 2.07008 A4 2.01673 -0.00001 0.00000 -0.00027 -0.00027 2.01646 A5 1.88538 -0.00009 0.00000 -0.00145 -0.00145 1.88392 A6 1.90364 0.00009 0.00000 0.00177 0.00177 1.90541 A7 1.98031 -0.00001 0.00000 -0.00091 -0.00091 1.97939 A8 1.91707 0.00002 0.00000 0.00105 0.00105 1.91812 A9 1.73965 0.00000 0.00000 -0.00005 -0.00005 1.73960 A10 2.08522 0.00002 0.00000 0.00008 0.00008 2.08529 A11 1.85812 -0.00001 0.00000 0.00121 0.00121 1.85933 A12 1.87241 -0.00000 0.00000 -0.00121 -0.00121 1.87120 A13 1.89020 0.00009 0.00000 0.00192 0.00192 1.89212 A14 1.89601 -0.00010 0.00000 -0.00197 -0.00197 1.89403 A15 1.84849 0.00000 0.00000 0.00002 0.00002 1.84850 A16 1.90502 -0.00001 0.00000 -0.00004 -0.00004 1.90498 A17 1.95312 -0.00000 0.00000 -0.00001 -0.00001 1.95312 A18 1.95211 0.00000 0.00000 0.00003 0.00003 1.95214 A19 1.88555 0.00000 0.00000 -0.00000 -0.00000 1.88555 A20 1.88746 0.00000 0.00000 0.00000 0.00000 1.88746 A21 1.87829 0.00000 0.00000 0.00002 0.00002 1.87831 A22 2.10928 -0.00001 0.00000 -0.00002 -0.00002 2.10926 A23 2.08490 -0.00000 0.00000 -0.00002 -0.00002 2.08488 A24 2.08901 0.00001 0.00000 0.00004 0.00004 2.08905 A25 2.09484 -0.00000 0.00000 -0.00001 -0.00001 2.09483 A26 2.09073 0.00000 0.00000 0.00001 0.00001 2.09073 A27 2.09762 0.00000 0.00000 -0.00000 -0.00000 2.09762 A28 2.08778 0.00001 0.00000 0.00003 0.00003 2.08780 A29 2.09838 -0.00000 0.00000 -0.00002 -0.00002 2.09836 A30 2.09703 -0.00000 0.00000 -0.00001 -0.00001 2.09702 A31 2.09848 -0.00000 0.00000 -0.00002 -0.00002 2.09846 A32 2.09463 0.00000 0.00000 0.00002 0.00002 2.09465 A33 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A34 2.10593 -0.00000 0.00000 -0.00002 -0.00002 2.10591 A35 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A36 2.08607 0.00000 0.00000 0.00001 0.00001 2.08608 D1 2.26624 0.00007 0.00000 0.00206 0.00206 2.26831 D2 -1.77786 -0.00003 0.00000 -0.00064 -0.00064 -1.77850 D3 0.09708 -0.00003 0.00000 -0.00058 -0.00058 0.09650 D4 -0.86066 0.00007 0.00000 0.00202 0.00202 -0.85865 D5 1.37842 -0.00003 0.00000 -0.00069 -0.00069 1.37773 D6 -3.02982 -0.00003 0.00000 -0.00063 -0.00063 -3.03045 D7 -3.12116 0.00000 0.00000 0.00002 0.00002 -3.12114 D8 0.02176 0.00000 0.00000 0.00001 0.00001 0.02177 D9 0.00621 0.00000 0.00000 0.00006 0.00006 0.00627 D10 -3.13406 0.00000 0.00000 0.00006 0.00006 -3.13400 D11 3.12573 0.00000 0.00000 0.00007 0.00007 3.12580 D12 -0.03088 -0.00000 0.00000 -0.00009 -0.00009 -0.03097 D13 -0.00132 0.00000 0.00000 0.00002 0.00002 -0.00131 D14 3.12525 -0.00000 0.00000 -0.00013 -0.00013 3.12512 D15 2.09439 -0.00026 0.00000 -0.00123 -0.00123 2.09316 D16 -2.04385 -0.00014 0.00000 0.00247 0.00247 -2.04138 D17 -0.07101 -0.00014 0.00000 0.00250 0.00250 -0.06851 D18 -0.09681 -0.00011 0.00000 0.00187 0.00187 -0.09494 D19 2.04813 0.00001 0.00000 0.00557 0.00557 2.05370 D20 -2.26222 0.00001 0.00000 0.00560 0.00560 -2.25662 D21 -2.02664 -0.00012 0.00000 0.00180 0.00180 -2.02485 D22 0.11830 0.00000 0.00000 0.00550 0.00550 0.12380 D23 2.09114 0.00000 0.00000 0.00553 0.00553 2.09667 D24 -3.13370 0.00005 0.00000 0.00213 0.00213 -3.13157 D25 -1.04754 0.00005 0.00000 0.00210 0.00210 -1.04544 D26 1.06158 0.00005 0.00000 0.00214 0.00214 1.06372 D27 1.02034 -0.00003 0.00000 -0.00125 -0.00126 1.01909 D28 3.10650 -0.00003 0.00000 -0.00129 -0.00129 3.10522 D29 -1.06757 -0.00003 0.00000 -0.00125 -0.00125 -1.06881 D30 -0.97974 -0.00003 0.00000 -0.00126 -0.00125 -0.98100 D31 1.10642 -0.00003 0.00000 -0.00129 -0.00129 1.10513 D32 -3.06765 -0.00002 0.00000 -0.00125 -0.00125 -3.06890 D33 -0.00634 -0.00000 0.00000 -0.00007 -0.00007 -0.00641 D34 3.13675 -0.00000 0.00000 -0.00002 -0.00002 3.13673 D35 3.13392 -0.00000 0.00000 -0.00006 -0.00006 3.13386 D36 -0.00618 -0.00000 0.00000 -0.00001 -0.00001 -0.00618 D37 0.00150 -0.00000 0.00000 -0.00001 -0.00001 0.00149 D38 -3.13905 0.00000 0.00000 0.00007 0.00007 -3.13898 D39 3.14158 -0.00000 0.00000 -0.00006 -0.00006 3.14152 D40 0.00104 0.00000 0.00000 0.00002 0.00002 0.00105 D41 0.00335 0.00000 0.00000 0.00009 0.00009 0.00344 D42 -3.13649 0.00000 0.00000 0.00006 0.00006 -3.13643 D43 -3.13929 0.00000 0.00000 0.00001 0.00001 -3.13928 D44 0.00406 -0.00000 0.00000 -0.00002 -0.00002 0.00404 D45 -0.00343 -0.00000 0.00000 -0.00010 -0.00010 -0.00353 D46 -3.13005 0.00000 0.00000 0.00006 0.00006 -3.12999 D47 3.13641 -0.00000 0.00000 -0.00007 -0.00007 3.13635 D48 0.00979 0.00000 0.00000 0.00008 0.00008 0.00988 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.006593 0.001800 NO RMS Displacement 0.001828 0.001200 NO Predicted change in Energy= 8.719813D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000065 -0.001058 0.000459 2 6 0 -0.000265 -0.001731 1.500826 3 6 0 1.399880 -0.000337 2.169938 4 6 0 1.791132 1.153622 3.094364 5 1 0 2.807295 0.990035 3.461512 6 1 0 1.769223 2.114168 2.577894 7 1 0 1.126808 1.226755 3.955386 8 6 0 -0.777878 -0.931273 -0.690328 9 6 0 -0.777817 -0.968885 -2.081165 10 6 0 -0.002607 -0.068051 -2.801010 11 6 0 0.773432 0.868872 -2.122036 12 6 0 0.776022 0.900367 -0.734710 13 1 0 1.375561 1.641029 -0.218445 14 1 0 1.376660 1.577495 -2.677125 15 1 0 -0.001963 -0.092840 -3.884133 16 1 0 -1.384824 -1.701321 -2.599898 17 1 0 -1.390515 -1.632215 -0.133976 18 1 0 1.476815 -0.934944 2.732592 19 1 0 2.140044 -0.070476 1.370480 20 35 0 -1.199671 1.521814 2.129218 21 1 0 -0.578698 -0.847680 1.856619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500367 0.000000 3 C 2.581954 1.551811 0.000000 4 C 3.756850 2.661449 1.529465 0.000000 5 H 4.565351 3.565149 2.151701 1.092770 0.000000 6 H 3.774617 2.961114 2.184943 1.090811 1.766933 7 H 4.291715 2.967211 2.183609 1.089970 1.767480 8 C 1.395521 2.503974 3.713541 5.026976 5.812286 9 C 2.423787 3.790861 4.873635 6.155536 6.885612 10 C 2.802271 4.302348 5.165450 6.282151 6.945090 11 C 2.420756 3.805482 4.423686 5.322370 5.943677 12 C 1.398339 2.532592 3.104424 3.969432 4.662874 13 H 2.153303 2.747262 2.898110 3.374161 4.001967 14 H 3.399508 4.673880 5.097461 5.801856 6.330457 15 H 3.885677 5.385730 6.214941 7.312201 7.938706 16 H 3.401515 4.649897 5.779209 7.117725 7.845888 17 H 2.147579 2.695153 3.969552 5.320333 6.117625 18 H 3.243127 2.137732 1.093613 2.142844 2.450927 19 H 2.542016 2.145376 1.091739 2.142879 2.437688 20 Br 2.879203 2.038294 3.012684 3.164171 4.256005 21 H 2.120594 1.084806 2.175070 3.339659 4.173467 6 7 8 9 10 6 H 0.000000 7 H 1.760023 0.000000 8 C 5.142345 5.465123 0.000000 9 C 6.139988 6.699879 1.391345 0.000000 10 C 6.069108 6.971441 2.408563 1.389471 0.000000 11 C 4.963034 6.098198 2.774324 2.405285 1.393222 12 C 3.665121 4.714508 2.402390 2.778751 2.411160 13 H 2.863275 4.201710 3.387729 3.862436 3.389682 14 H 5.296919 6.646476 3.857889 3.388361 2.150709 15 H 7.054487 8.029541 3.391962 2.149442 1.083407 16 H 7.163484 7.606160 2.146582 1.083515 2.149079 17 H 5.601211 5.588695 1.084515 2.146381 3.389096 18 H 3.067004 2.508121 4.098785 5.315710 5.793181 19 H 2.523495 3.064506 3.674530 4.608134 4.689594 20 Br 3.060478 2.972281 3.761035 4.910077 5.316745 21 H 3.847794 3.408351 2.556091 3.944678 4.757438 11 12 13 14 15 11 C 0.000000 12 C 1.387686 0.000000 13 H 2.140665 1.083770 0.000000 14 H 1.083584 2.142952 2.459501 0.000000 15 H 2.152002 3.392725 4.282656 2.479413 0.000000 16 H 3.390031 3.862248 4.945942 4.287469 2.479672 17 H 3.858820 3.386552 4.286308 4.942378 4.285024 18 H 5.226463 3.985180 3.918483 5.965519 6.832055 19 H 3.866222 2.689781 2.457309 4.436403 5.674474 20 Br 4.732085 3.534352 3.486768 5.453578 6.340505 21 H 4.539219 3.406747 3.784005 5.500885 5.818819 16 17 18 19 20 16 H 0.000000 17 H 2.466897 0.000000 18 H 6.100145 4.113998 0.000000 19 H 5.554121 4.143340 1.744284 0.000000 20 Br 5.726030 3.886691 3.682838 3.776873 0.000000 21 H 4.608589 2.288451 2.236086 2.869136 2.464634 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862972 0.170816 0.354604 2 6 0 -0.568484 0.259402 0.795273 3 6 0 -1.177317 1.686733 0.808147 4 6 0 -2.395344 1.993336 -0.064590 5 1 0 -2.675055 3.041609 0.065912 6 1 0 -2.189620 1.827967 -1.122985 7 1 0 -3.253013 1.377097 0.205018 8 6 0 1.782999 -0.531511 1.134196 9 6 0 3.121361 -0.609251 0.761928 10 6 0 3.556073 0.010557 -0.403186 11 6 0 2.645278 0.709638 -1.192367 12 6 0 1.312147 0.790518 -0.815679 13 1 0 0.611384 1.328130 -1.443741 14 1 0 2.976441 1.191340 -2.104752 15 1 0 4.597001 -0.049922 -0.697434 16 1 0 3.821865 -1.155381 1.382445 17 1 0 1.448136 -1.023370 2.040901 18 1 0 -1.433670 1.906324 1.848364 19 1 0 -0.377660 2.381438 0.543897 20 35 0 -1.648455 -1.071809 -0.307533 21 1 0 -0.667970 -0.193332 1.776058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6022864 0.5663091 0.4961643 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.3714039278 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.94D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272947/Gau-74209.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000158 -0.000020 -0.000186 Ang= -0.03 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) = -2923.82749276 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0015 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 -0.000024004 0.000070757 0.000004362 2 6 0.000084208 -0.000036131 0.000022220 3 6 0.000024480 0.000068328 -0.000080476 4 6 0.000033224 0.000024544 -0.000036450 5 1 -0.000000181 -0.000013618 0.000005376 6 1 -0.000004781 -0.000041586 -0.000011041 7 1 0.000005810 0.000030140 0.000026921 8 6 0.000002771 -0.000002250 0.000000492 9 6 -0.000003838 0.000007597 -0.000006354 10 6 -0.000005923 -0.000006047 -0.000001962 11 6 -0.000007177 -0.000000926 0.000010602 12 6 0.000009665 -0.000000944 0.000000393 13 1 -0.000003618 -0.000000064 -0.000011374 14 1 -0.000000339 -0.000000453 0.000001743 15 1 0.000000756 -0.000001236 -0.000000185 16 1 0.000000187 0.000000479 -0.000001025 17 1 0.000002920 0.000001491 0.000001218 18 1 -0.000075001 0.000077006 0.000080955 19 1 0.000042113 -0.000151948 0.000020622 20 35 -0.000132246 0.000035749 0.000078866 21 1 0.000050975 -0.000060889 -0.000104903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151948 RMS 0.000043524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128582 RMS 0.000033404 Search for a saddle point. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00295 0.00377 0.00763 0.01574 0.02139 Eigenvalues --- 0.02173 0.02180 0.02197 0.02202 0.02211 Eigenvalues --- 0.02217 0.02225 0.03185 0.04528 0.04713 Eigenvalues --- 0.05285 0.05391 0.05687 0.09447 0.11099 Eigenvalues --- 0.12954 0.13044 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16068 Eigenvalues --- 0.18933 0.22000 0.22001 0.22067 0.23312 Eigenvalues --- 0.23474 0.25004 0.27503 0.29473 0.32335 Eigenvalues --- 0.34404 0.34495 0.34617 0.34724 0.34820 Eigenvalues --- 0.35422 0.35455 0.35543 0.35565 0.35573 Eigenvalues --- 0.35586 0.42420 0.42536 0.46357 0.46588 Eigenvalues --- 0.47168 0.47514 Eigenvectors required to have negative eigenvalues: D16 D22 D15 D21 D17 1 0.34189 0.34087 0.33472 0.33370 0.33094 D23 D19 D18 D20 R5 1 0.32993 0.32799 0.32082 0.31704 0.04467 RFO step: Lambda0=1.648324356D-05 Lambda=-7.89078272D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01447954 RMS(Int)= 0.00008907 Iteration 2 RMS(Cart)= 0.00012832 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83528 0.00000 0.00000 0.00003 0.00003 2.83531 R2 2.63715 0.00000 0.00000 0.00003 0.00003 2.63718 R3 2.64248 0.00000 0.00000 0.00002 0.00002 2.64249 R4 2.93250 0.00002 0.00000 0.00039 0.00039 2.93289 R5 3.85182 0.00013 0.00000 0.00426 0.00426 3.85608 R6 2.04999 -0.00001 0.00000 -0.00017 -0.00017 2.04982 R7 2.89027 -0.00000 0.00000 -0.00001 -0.00001 2.89026 R8 2.06663 -0.00003 0.00000 -0.00037 -0.00037 2.06626 R9 2.06309 0.00002 0.00000 0.00029 0.00029 2.06338 R10 2.06504 0.00000 0.00000 0.00004 0.00004 2.06508 R11 2.06133 -0.00003 0.00000 -0.00039 -0.00039 2.06095 R12 2.05975 0.00002 0.00000 0.00025 0.00025 2.05999 R13 2.62926 0.00000 0.00000 0.00003 0.00003 2.62929 R14 2.04944 -0.00000 0.00000 -0.00002 -0.00002 2.04941 R15 2.62572 -0.00001 0.00000 -0.00010 -0.00010 2.62562 R16 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R17 2.63281 0.00000 0.00000 0.00002 0.00002 2.63283 R18 2.04734 0.00000 0.00000 0.00000 0.00000 2.04735 R19 2.62235 -0.00001 0.00000 -0.00005 -0.00005 2.62230 R20 2.04768 -0.00000 0.00000 -0.00002 -0.00002 2.04766 R21 2.04803 -0.00001 0.00000 -0.00009 -0.00009 2.04794 A1 2.08820 -0.00002 0.00000 -0.00029 -0.00029 2.08792 A2 2.12481 0.00002 0.00000 0.00038 0.00038 2.12520 A3 2.07008 -0.00001 0.00000 -0.00008 -0.00008 2.06999 A4 2.01646 0.00006 0.00000 0.00143 0.00143 2.01789 A5 1.88392 -0.00005 0.00000 -0.00060 -0.00061 1.88332 A6 1.90541 -0.00003 0.00000 -0.00069 -0.00069 1.90471 A7 1.97939 0.00005 0.00000 0.00150 0.00150 1.98090 A8 1.91812 -0.00003 0.00000 -0.00074 -0.00073 1.91739 A9 1.73960 -0.00001 0.00000 -0.00137 -0.00137 1.73824 A10 2.08529 0.00006 0.00000 0.00148 0.00147 2.08677 A11 1.85933 -0.00005 0.00000 -0.00133 -0.00133 1.85799 A12 1.87120 0.00002 0.00000 0.00109 0.00109 1.87228 A13 1.89212 -0.00001 0.00000 0.00014 0.00014 1.89226 A14 1.89403 -0.00003 0.00000 -0.00078 -0.00079 1.89325 A15 1.84850 0.00000 0.00000 -0.00085 -0.00085 1.84765 A16 1.90498 -0.00001 0.00000 -0.00046 -0.00046 1.90453 A17 1.95312 -0.00005 0.00000 -0.00149 -0.00149 1.95162 A18 1.95214 0.00006 0.00000 0.00187 0.00187 1.95401 A19 1.88555 0.00002 0.00000 0.00023 0.00023 1.88578 A20 1.88746 -0.00002 0.00000 -0.00021 -0.00021 1.88725 A21 1.87831 -0.00000 0.00000 0.00005 0.00005 1.87837 A22 2.10926 0.00001 0.00000 0.00013 0.00013 2.10939 A23 2.08488 -0.00001 0.00000 -0.00014 -0.00014 2.08474 A24 2.08905 -0.00000 0.00000 0.00000 0.00000 2.08905 A25 2.09483 -0.00000 0.00000 -0.00006 -0.00006 2.09477 A26 2.09073 0.00000 0.00000 0.00007 0.00007 2.09080 A27 2.09762 -0.00000 0.00000 -0.00001 -0.00001 2.09761 A28 2.08780 -0.00000 0.00000 -0.00007 -0.00007 2.08773 A29 2.09836 0.00000 0.00000 0.00003 0.00003 2.09840 A30 2.09702 0.00000 0.00000 0.00004 0.00004 2.09706 A31 2.09846 0.00001 0.00000 0.00016 0.00017 2.09863 A32 2.09465 -0.00000 0.00000 -0.00004 -0.00004 2.09460 A33 2.09008 -0.00001 0.00000 -0.00012 -0.00012 2.08995 A34 2.10591 -0.00000 0.00000 -0.00008 -0.00008 2.10583 A35 2.09109 0.00001 0.00000 0.00027 0.00027 2.09137 A36 2.08608 -0.00001 0.00000 -0.00020 -0.00020 2.08588 D1 2.26831 -0.00003 0.00000 -0.00066 -0.00066 2.26765 D2 -1.77850 0.00004 0.00000 0.00199 0.00198 -1.77651 D3 0.09650 -0.00001 0.00000 -0.00018 -0.00018 0.09632 D4 -0.85865 -0.00004 0.00000 -0.00179 -0.00178 -0.86043 D5 1.37773 0.00004 0.00000 0.00086 0.00086 1.37859 D6 -3.03045 -0.00001 0.00000 -0.00130 -0.00130 -3.03176 D7 -3.12114 -0.00001 0.00000 -0.00135 -0.00135 -3.12249 D8 0.02177 -0.00000 0.00000 -0.00105 -0.00105 0.02073 D9 0.00627 -0.00000 0.00000 -0.00026 -0.00026 0.00601 D10 -3.13400 -0.00000 0.00000 0.00005 0.00005 -3.13395 D11 3.12580 0.00001 0.00000 0.00151 0.00151 3.12731 D12 -0.03097 0.00000 0.00000 0.00038 0.00038 -0.03058 D13 -0.00131 0.00000 0.00000 0.00040 0.00040 -0.00090 D14 3.12512 -0.00000 0.00000 -0.00073 -0.00073 3.12439 D15 2.09316 -0.00005 0.00000 0.02541 0.02541 2.11858 D16 -2.04138 -0.00006 0.00000 0.02551 0.02551 -2.01587 D17 -0.06851 -0.00008 0.00000 0.02441 0.02441 -0.04410 D18 -0.09494 -0.00008 0.00000 0.02368 0.02368 -0.07126 D19 2.05370 -0.00009 0.00000 0.02378 0.02377 2.07747 D20 -2.25662 -0.00011 0.00000 0.02268 0.02268 -2.23394 D21 -2.02485 -0.00007 0.00000 0.02496 0.02496 -1.99988 D22 0.12380 -0.00009 0.00000 0.02506 0.02506 0.14885 D23 2.09667 -0.00010 0.00000 0.02396 0.02396 2.12063 D24 -3.13157 -0.00002 0.00000 -0.00508 -0.00508 -3.13665 D25 -1.04544 -0.00004 0.00000 -0.00603 -0.00603 -1.05147 D26 1.06372 -0.00003 0.00000 -0.00569 -0.00569 1.05803 D27 1.01909 0.00001 0.00000 -0.00448 -0.00448 1.01461 D28 3.10522 -0.00000 0.00000 -0.00542 -0.00542 3.09979 D29 -1.06881 0.00000 0.00000 -0.00509 -0.00509 -1.07390 D30 -0.98100 0.00003 0.00000 -0.00314 -0.00314 -0.98414 D31 1.10513 0.00001 0.00000 -0.00409 -0.00409 1.10104 D32 -3.06890 0.00002 0.00000 -0.00375 -0.00375 -3.07265 D33 -0.00641 0.00000 0.00000 0.00013 0.00013 -0.00629 D34 3.13673 0.00000 0.00000 0.00006 0.00006 3.13679 D35 3.13386 -0.00000 0.00000 -0.00018 -0.00018 3.13368 D36 -0.00618 -0.00000 0.00000 -0.00025 -0.00025 -0.00643 D37 0.00149 -0.00000 0.00000 -0.00013 -0.00013 0.00135 D38 -3.13898 -0.00000 0.00000 -0.00002 -0.00002 -3.13900 D39 3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14146 D40 0.00105 0.00000 0.00000 0.00005 0.00005 0.00110 D41 0.00344 0.00000 0.00000 0.00028 0.00028 0.00371 D42 -3.13643 0.00000 0.00000 0.00031 0.00031 -3.13612 D43 -3.13928 0.00000 0.00000 0.00016 0.00016 -3.13911 D44 0.00404 0.00000 0.00000 0.00020 0.00020 0.00424 D45 -0.00353 -0.00000 0.00000 -0.00042 -0.00042 -0.00394 D46 -3.12999 0.00000 0.00000 0.00071 0.00071 -3.12928 D47 3.13635 -0.00000 0.00000 -0.00045 -0.00045 3.13590 D48 0.00988 0.00000 0.00000 0.00068 0.00068 0.01055 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.065389 0.001800 NO RMS Displacement 0.014468 0.001200 NO Predicted change in Energy= 7.892909D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002614 0.001908 -0.003718 2 6 0 0.004264 0.006971 1.496654 3 6 0 1.404466 0.007913 2.166125 4 6 0 1.787470 1.146449 3.112854 5 1 0 2.803245 0.980321 3.480002 6 1 0 1.763277 2.115201 2.612497 7 1 0 1.120676 1.202732 3.973399 8 6 0 -0.777571 -0.929938 -0.689642 9 6 0 -0.780887 -0.972266 -2.080354 10 6 0 -0.006551 -0.074623 -2.805012 11 6 0 0.771833 0.863896 -2.130920 12 6 0 0.777944 0.900016 -0.743745 13 1 0 1.378864 1.642413 -0.231692 14 1 0 1.374204 1.570275 -2.689770 15 1 0 -0.008453 -0.103020 -3.888047 16 1 0 -1.389763 -1.705887 -2.595208 17 1 0 -1.389658 -1.628280 -0.129453 18 1 0 1.488264 -0.936808 2.710225 19 1 0 2.146248 -0.041451 1.366405 20 35 0 -1.196682 1.534305 2.120207 21 1 0 -0.575235 -0.836777 1.855653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500382 0.000000 3 C 2.583301 1.552017 0.000000 4 C 3.769444 2.662768 1.529461 0.000000 5 H 4.575711 3.565862 2.151379 1.092792 0.000000 6 H 3.796119 2.963758 2.183725 1.090606 1.766933 7 H 4.302267 2.968246 2.185033 1.090101 1.767468 8 C 1.395535 2.503789 3.714332 5.034858 5.818700 9 C 2.423903 3.790825 4.875357 6.168859 6.897547 10 C 2.802354 4.302454 5.168170 6.303226 6.964859 11 C 2.420683 3.805624 4.426910 5.348693 5.968470 12 C 1.398347 2.532883 3.107366 3.994149 4.684905 13 H 2.153437 2.747976 2.902029 3.405719 4.030372 14 H 3.399398 4.674056 5.101138 5.832740 6.360526 15 H 3.885761 5.385839 6.217849 7.334788 7.960365 16 H 3.401631 4.649788 5.780581 7.128296 7.855266 17 H 2.147497 2.694678 3.969123 5.320322 6.116650 18 H 3.233238 2.136756 1.093418 2.142801 2.448901 19 H 2.544461 2.146486 1.091893 2.142408 2.437818 20 Br 2.880557 2.040549 3.016282 3.168745 4.260910 21 H 2.120039 1.084717 2.174652 3.331084 4.165871 6 7 8 9 10 6 H 0.000000 7 H 1.759997 0.000000 8 C 5.160707 5.467685 0.000000 9 C 6.166690 6.707793 1.391360 0.000000 10 C 6.105491 6.989216 2.408490 1.389420 0.000000 11 C 5.004870 6.123660 2.774126 2.405200 1.393233 12 C 3.702960 4.739256 2.402350 2.778834 2.411260 13 H 2.908730 4.235891 3.387760 3.862463 3.389626 14 H 5.344376 6.678113 3.857682 3.388262 2.150687 15 H 7.093419 8.048742 3.391921 2.149417 1.083409 16 H 7.187667 7.609794 2.146639 1.083515 2.149027 17 H 5.610074 5.581201 1.084502 2.146385 3.389019 18 H 3.065932 2.511645 4.085725 5.300938 5.778899 19 H 2.520032 3.065323 3.683131 4.616782 4.694290 20 Br 3.056329 2.985702 3.760771 4.909226 5.316281 21 H 3.841305 3.394195 2.555024 3.943704 4.756688 11 12 13 14 15 11 C 0.000000 12 C 1.387659 0.000000 13 H 2.140477 1.083723 0.000000 14 H 1.083575 2.142845 2.459141 0.000000 15 H 2.152038 3.392807 4.282536 2.479420 0.000000 16 H 3.389962 3.862331 4.945970 4.287388 2.479643 17 H 3.858607 3.386463 4.286327 4.942156 4.284993 18 H 5.214642 3.975976 3.913978 5.954697 6.817078 19 H 3.865223 2.685395 2.445033 4.432411 5.679418 20 Br 4.732502 3.536056 3.489492 5.454047 6.339703 21 H 4.538684 3.406526 3.784428 5.500462 5.818052 16 17 18 19 20 16 H 0.000000 17 H 2.466976 0.000000 18 H 6.084582 4.101748 0.000000 19 H 5.564899 4.154305 1.743691 0.000000 20 Br 5.724619 3.885892 3.696411 3.771791 0.000000 21 H 4.607491 2.287009 2.235694 2.877217 2.465404 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864155 0.177634 0.351928 2 6 0 -0.568269 0.269267 0.788864 3 6 0 -1.179834 1.695712 0.788960 4 6 0 -2.416942 1.986415 -0.062102 5 1 0 -2.697514 3.035407 0.060744 6 1 0 -2.230901 1.808308 -1.121861 7 1 0 -3.267507 1.371119 0.231618 8 6 0 1.782791 -0.516939 1.140086 9 6 0 3.121778 -0.598828 0.770913 10 6 0 3.558592 0.009108 -0.399598 11 6 0 2.649203 0.700329 -1.197297 12 6 0 1.315506 0.785566 -0.823689 13 1 0 0.616058 1.316407 -1.458855 14 1 0 2.981934 1.172514 -2.114067 15 1 0 4.599989 -0.054576 -0.691509 16 1 0 3.821109 -1.138838 1.398073 17 1 0 1.446183 -0.999689 2.051015 18 1 0 -1.413646 1.932393 1.830534 19 1 0 -0.387899 2.388032 0.496108 20 35 0 -1.644599 -1.077311 -0.302960 21 1 0 -0.668733 -0.174778 1.773416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6013356 0.5654994 0.4953688 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.9842631103 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.94D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272947/Gau-74209.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 0.003586 0.000094 -0.000971 Ang= 0.43 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82748245 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0015 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 0.000102429 0.000081499 0.000111891 2 6 -0.000151431 -0.000023180 0.000314297 3 6 0.000134413 0.000277204 -0.000542185 4 6 -0.000129985 -0.000005022 0.000000425 5 1 -0.000018437 0.000002060 0.000009713 6 1 -0.000002688 0.000084879 -0.000002189 7 1 -0.000041405 -0.000060564 -0.000043175 8 6 -0.000020211 -0.000024041 -0.000020231 9 6 0.000000443 -0.000031549 0.000041289 10 6 0.000015696 0.000030956 0.000004558 11 6 0.000026660 -0.000000846 -0.000029208 12 6 -0.000057562 0.000014059 -0.000007834 13 1 0.000020531 -0.000000123 0.000035458 14 1 0.000005540 -0.000000312 -0.000005617 15 1 -0.000000074 0.000004770 0.000001959 16 1 -0.000002155 -0.000001579 0.000008669 17 1 -0.000007036 -0.000005167 -0.000002394 18 1 -0.000113234 -0.000108987 0.000104395 19 1 -0.000046063 -0.000046605 0.000080927 20 35 0.000334740 -0.000153162 -0.000056015 21 1 -0.000050172 -0.000034289 -0.000004732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542185 RMS 0.000110826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400751 RMS 0.000088686 Search for a saddle point. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00366 0.00375 0.00763 0.01575 0.02139 Eigenvalues --- 0.02173 0.02181 0.02197 0.02202 0.02211 Eigenvalues --- 0.02217 0.02225 0.03261 0.04525 0.04710 Eigenvalues --- 0.05287 0.05392 0.05689 0.09448 0.11099 Eigenvalues --- 0.12953 0.13064 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16073 Eigenvalues --- 0.18954 0.22000 0.22001 0.22103 0.23316 Eigenvalues --- 0.23474 0.25005 0.27522 0.29473 0.32338 Eigenvalues --- 0.34406 0.34495 0.34618 0.34725 0.34820 Eigenvalues --- 0.35422 0.35455 0.35544 0.35565 0.35573 Eigenvalues --- 0.35586 0.42420 0.42536 0.46357 0.46588 Eigenvalues --- 0.47168 0.47515 Eigenvectors required to have negative eigenvalues: D18 D21 D15 D20 D19 1 0.36021 0.35772 0.33792 0.32598 0.32573 D23 D22 D17 D16 D26 1 0.32349 0.32324 0.30368 0.30344 -0.07034 RFO step: Lambda0=4.384717894D-07 Lambda=-6.69380650D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00324505 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83531 -0.00014 0.00000 -0.00036 -0.00036 2.83495 R2 2.63718 0.00001 0.00000 0.00002 0.00002 2.63720 R3 2.64249 -0.00001 0.00000 -0.00002 -0.00002 2.64247 R4 2.93289 -0.00037 0.00000 -0.00117 -0.00117 2.93172 R5 3.85608 -0.00033 0.00000 -0.00272 -0.00272 3.85336 R6 2.04982 0.00005 0.00000 0.00015 0.00015 2.04997 R7 2.89026 -0.00005 0.00000 -0.00015 -0.00015 2.89011 R8 2.06626 0.00014 0.00000 0.00039 0.00039 2.06665 R9 2.06338 -0.00009 0.00000 -0.00025 -0.00025 2.06312 R10 2.06508 -0.00001 0.00000 -0.00004 -0.00004 2.06504 R11 2.06095 0.00008 0.00000 0.00024 0.00024 2.06119 R12 2.05999 -0.00001 0.00000 -0.00006 -0.00006 2.05993 R13 2.62929 -0.00003 0.00000 -0.00006 -0.00006 2.62923 R14 2.04941 0.00001 0.00000 0.00002 0.00002 2.04943 R15 2.62562 0.00005 0.00000 0.00010 0.00010 2.62572 R16 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R17 2.63283 -0.00001 0.00000 -0.00001 -0.00001 2.63282 R18 2.04735 -0.00000 0.00000 -0.00001 -0.00001 2.04734 R19 2.62230 0.00001 0.00000 0.00002 0.00002 2.62232 R20 2.04766 0.00001 0.00000 0.00002 0.00002 2.04768 R21 2.04794 0.00003 0.00000 0.00008 0.00008 2.04802 A1 2.08792 0.00003 0.00000 0.00014 0.00014 2.08806 A2 2.12520 -0.00006 0.00000 -0.00024 -0.00024 2.12496 A3 2.06999 0.00003 0.00000 0.00009 0.00009 2.07009 A4 2.01789 -0.00013 0.00000 -0.00108 -0.00108 2.01681 A5 1.88332 0.00017 0.00000 -0.00002 -0.00002 1.88329 A6 1.90471 0.00003 0.00000 0.00089 0.00089 1.90561 A7 1.98090 -0.00023 0.00000 -0.00190 -0.00190 1.97900 A8 1.91739 0.00013 0.00000 0.00132 0.00132 1.91871 A9 1.73824 0.00006 0.00000 0.00120 0.00120 1.73944 A10 2.08677 -0.00040 0.00000 -0.00190 -0.00190 2.08487 A11 1.85799 0.00004 0.00000 -0.00102 -0.00102 1.85697 A12 1.87228 0.00016 0.00000 0.00139 0.00139 1.87367 A13 1.89226 0.00012 0.00000 -0.00058 -0.00059 1.89168 A14 1.89325 0.00015 0.00000 0.00170 0.00170 1.89495 A15 1.84765 -0.00004 0.00000 0.00065 0.00065 1.84831 A16 1.90453 0.00003 0.00000 0.00028 0.00028 1.90480 A17 1.95162 0.00008 0.00000 0.00067 0.00067 1.95229 A18 1.95401 -0.00014 0.00000 -0.00113 -0.00113 1.95288 A19 1.88578 -0.00002 0.00000 0.00012 0.00012 1.88590 A20 1.88725 0.00004 0.00000 0.00010 0.00010 1.88735 A21 1.87837 0.00002 0.00000 -0.00001 -0.00001 1.87836 A22 2.10939 -0.00003 0.00000 -0.00012 -0.00012 2.10927 A23 2.08474 0.00002 0.00000 0.00011 0.00011 2.08485 A24 2.08905 0.00001 0.00000 0.00001 0.00001 2.08907 A25 2.09477 0.00001 0.00000 0.00003 0.00003 2.09481 A26 2.09080 -0.00001 0.00000 -0.00007 -0.00007 2.09074 A27 2.09761 0.00001 0.00000 0.00003 0.00003 2.09764 A28 2.08773 0.00002 0.00000 0.00008 0.00008 2.08781 A29 2.09840 -0.00000 0.00000 -0.00002 -0.00002 2.09838 A30 2.09706 -0.00001 0.00000 -0.00006 -0.00006 2.09700 A31 2.09863 -0.00003 0.00000 -0.00013 -0.00013 2.09849 A32 2.09460 0.00001 0.00000 0.00004 0.00004 2.09465 A33 2.08995 0.00002 0.00000 0.00009 0.00009 2.09004 A34 2.10583 0.00001 0.00000 0.00005 0.00005 2.10588 A35 2.09137 -0.00003 0.00000 -0.00018 -0.00018 2.09118 A36 2.08588 0.00002 0.00000 0.00015 0.00015 2.08602 D1 2.26765 0.00012 0.00000 0.00051 0.00051 2.26815 D2 -1.77651 -0.00016 0.00000 -0.00295 -0.00295 -1.77946 D3 0.09632 0.00001 0.00000 -0.00118 -0.00118 0.09514 D4 -0.86043 0.00012 0.00000 0.00101 0.00101 -0.85942 D5 1.37859 -0.00015 0.00000 -0.00245 -0.00245 1.37614 D6 -3.03176 0.00001 0.00000 -0.00068 -0.00068 -3.03244 D7 -3.12249 0.00001 0.00000 0.00068 0.00068 -3.12181 D8 0.02073 0.00001 0.00000 0.00044 0.00044 0.02116 D9 0.00601 0.00001 0.00000 0.00020 0.00020 0.00621 D10 -3.13395 -0.00000 0.00000 -0.00005 -0.00005 -3.13400 D11 3.12731 -0.00001 0.00000 -0.00077 -0.00077 3.12654 D12 -0.03058 0.00000 0.00000 -0.00002 -0.00002 -0.03061 D13 -0.00090 -0.00001 0.00000 -0.00028 -0.00028 -0.00118 D14 3.12439 0.00001 0.00000 0.00047 0.00047 3.12486 D15 2.11858 -0.00000 0.00000 -0.00370 -0.00370 2.11487 D16 -2.01587 -0.00009 0.00000 -0.00675 -0.00675 -2.02262 D17 -0.04410 -0.00005 0.00000 -0.00585 -0.00585 -0.04995 D18 -0.07126 0.00009 0.00000 -0.00102 -0.00102 -0.07229 D19 2.07747 -0.00001 0.00000 -0.00407 -0.00407 2.07340 D20 -2.23394 0.00004 0.00000 -0.00317 -0.00317 -2.23711 D21 -1.99988 0.00006 0.00000 -0.00223 -0.00223 -2.00212 D22 0.14885 -0.00004 0.00000 -0.00528 -0.00528 0.14357 D23 2.12063 0.00001 0.00000 -0.00438 -0.00438 2.11625 D24 -3.13665 -0.00009 0.00000 -0.00296 -0.00296 -3.13961 D25 -1.05147 -0.00004 0.00000 -0.00221 -0.00221 -1.05368 D26 1.05803 -0.00006 0.00000 -0.00255 -0.00255 1.05547 D27 1.01461 0.00005 0.00000 0.00037 0.00037 1.01498 D28 3.09979 0.00010 0.00000 0.00112 0.00112 3.10092 D29 -1.07390 0.00008 0.00000 0.00078 0.00078 -1.07312 D30 -0.98414 -0.00004 0.00000 -0.00097 -0.00097 -0.98511 D31 1.10104 0.00000 0.00000 -0.00022 -0.00022 1.10082 D32 -3.07265 -0.00002 0.00000 -0.00057 -0.00057 -3.07322 D33 -0.00629 -0.00000 0.00000 -0.00015 -0.00015 -0.00643 D34 3.13679 -0.00000 0.00000 -0.00008 -0.00008 3.13671 D35 3.13368 0.00000 0.00000 0.00010 0.00010 3.13378 D36 -0.00643 0.00000 0.00000 0.00016 0.00016 -0.00627 D37 0.00135 0.00000 0.00000 0.00018 0.00018 0.00153 D38 -3.13900 0.00000 0.00000 0.00003 0.00003 -3.13897 D39 3.14146 0.00000 0.00000 0.00011 0.00011 3.14157 D40 0.00110 -0.00000 0.00000 -0.00003 -0.00003 0.00107 D41 0.00371 -0.00001 0.00000 -0.00026 -0.00026 0.00345 D42 -3.13612 -0.00001 0.00000 -0.00027 -0.00027 -3.13638 D43 -3.13911 -0.00000 0.00000 -0.00012 -0.00012 -3.13923 D44 0.00424 -0.00000 0.00000 -0.00012 -0.00012 0.00412 D45 -0.00394 0.00001 0.00000 0.00032 0.00032 -0.00363 D46 -3.12928 -0.00001 0.00000 -0.00043 -0.00043 -3.12972 D47 3.13590 0.00001 0.00000 0.00032 0.00032 3.13622 D48 0.01055 -0.00001 0.00000 -0.00043 -0.00043 0.01013 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.014268 0.001800 NO RMS Displacement 0.003247 0.001200 NO Predicted change in Energy=-3.127636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002148 0.001055 -0.002489 2 6 0 0.004091 0.004593 1.497697 3 6 0 1.404589 0.006239 2.165114 4 6 0 1.786868 1.147901 3.108235 5 1 0 2.801739 0.982434 3.478104 6 1 0 1.764037 2.115308 2.604946 7 1 0 1.118114 1.206837 3.967038 8 6 0 -0.777664 -0.930403 -0.689386 9 6 0 -0.780378 -0.971569 -2.080103 10 6 0 -0.005989 -0.073075 -2.803751 11 6 0 0.772039 0.865025 -2.128680 12 6 0 0.777458 0.900031 -0.741462 13 1 0 1.378352 1.641775 -0.228346 14 1 0 1.374610 1.571866 -2.686746 15 1 0 -0.007483 -0.100589 -3.886807 16 1 0 -1.388886 -1.704926 -2.595763 17 1 0 -1.389709 -1.629456 -0.130021 18 1 0 1.486263 -0.936332 2.713658 19 1 0 2.146295 -0.047635 1.365798 20 35 0 -1.192137 1.533181 2.122535 21 1 0 -0.575787 -0.838912 1.856892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500192 0.000000 3 C 2.581738 1.551401 0.000000 4 C 3.765247 2.660691 1.529381 0.000000 5 H 4.573330 3.564411 2.151495 1.092770 0.000000 6 H 3.791179 2.962859 2.184223 1.090733 1.767097 7 H 4.296096 2.963796 2.184133 1.090068 1.767487 8 C 1.395546 2.503735 3.713178 5.031709 5.817134 9 C 2.423804 3.790638 4.873608 6.164556 6.895169 10 C 2.802254 4.302161 5.165815 6.297357 6.961260 11 C 2.420715 3.805351 4.424285 5.341833 5.964017 12 C 1.398335 2.532535 3.104889 3.987545 4.680731 13 H 2.153348 2.747395 2.899019 3.397583 4.024740 14 H 3.399461 4.673781 5.098297 5.825076 6.355274 15 H 3.885659 5.385543 6.215392 7.328645 7.956543 16 H 3.401531 4.649651 5.779060 7.124579 7.853350 17 H 2.147579 2.694858 3.968783 5.318896 6.116271 18 H 3.233998 2.135588 1.093622 2.142447 2.448779 19 H 2.544002 2.146896 1.091758 2.143498 2.439772 20 Br 2.879141 2.039109 3.012698 3.161410 4.253462 21 H 2.120578 1.084795 2.175126 3.330979 4.165731 6 7 8 9 10 6 H 0.000000 7 H 1.760065 0.000000 8 C 5.156474 5.462971 0.000000 9 C 6.160564 6.702063 1.391329 0.000000 10 C 6.097214 6.981789 2.408534 1.389474 0.000000 11 C 4.995447 6.115095 2.774294 2.405293 1.393226 12 C 3.694413 4.730766 2.402416 2.778794 2.411174 13 H 2.898367 4.225889 3.387781 3.862471 3.389664 14 H 5.333760 6.668724 3.857860 3.388370 2.150715 15 H 7.084585 8.041095 3.391942 2.149453 1.083406 16 H 7.182095 7.604852 2.146568 1.083513 2.149093 17 H 5.607978 5.578497 1.084511 2.146374 3.389076 18 H 3.066183 2.509914 4.087310 5.302740 5.780470 19 H 2.521891 3.065503 3.681385 4.614466 4.692346 20 Br 3.051320 2.974214 3.761373 4.909734 5.315572 21 H 3.842106 3.392213 2.555906 3.944539 4.757391 11 12 13 14 15 11 C 0.000000 12 C 1.387671 0.000000 13 H 2.140614 1.083765 0.000000 14 H 1.083584 2.142916 2.459397 0.000000 15 H 2.151993 3.392723 4.282605 2.479402 0.000000 16 H 3.390046 3.862289 4.945976 4.287488 2.479710 17 H 3.858786 3.386558 4.286348 4.942345 4.285023 18 H 5.215672 3.976491 3.913267 5.955492 6.818788 19 H 3.864311 2.685578 2.446454 4.431861 5.677272 20 Br 4.730460 3.533080 3.485088 5.451502 6.339148 21 H 4.539253 3.406851 3.784267 5.500959 5.818777 16 17 18 19 20 16 H 0.000000 17 H 2.466897 0.000000 18 H 6.086638 4.103431 0.000000 19 H 5.562201 4.152463 1.744176 0.000000 20 Br 5.725940 3.887842 3.690765 3.770511 0.000000 21 H 4.608388 2.288067 2.235082 2.876982 2.465213 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863908 0.175428 0.353023 2 6 0 -0.567911 0.266329 0.791433 3 6 0 -1.178190 1.692654 0.792604 4 6 0 -2.412891 1.983052 -0.061907 5 1 0 -2.696618 3.030929 0.062997 6 1 0 -2.223548 1.808133 -1.121742 7 1 0 -3.262430 1.364605 0.228012 8 6 0 1.783577 -0.519905 1.139323 9 6 0 3.122265 -0.600287 0.768852 10 6 0 3.557683 0.009764 -0.401142 11 6 0 2.647266 0.701786 -1.196960 12 6 0 1.313814 0.785416 -0.822070 13 1 0 0.613385 1.317215 -1.455421 14 1 0 2.978975 1.175806 -2.113163 15 1 0 4.598868 -0.052797 -0.694039 16 1 0 3.822459 -1.140837 1.394579 17 1 0 1.448112 -1.004214 2.049857 18 1 0 -1.417022 1.925397 1.834141 19 1 0 -0.385511 2.386243 0.505324 20 35 0 -1.645294 -1.074174 -0.304131 21 1 0 -0.668514 -0.179797 1.775115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6048963 0.5656867 0.4959442 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.3322426364 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.94D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272947/Gau-74209.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000831 -0.000108 0.000152 Ang= -0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82748439 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0015 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 -0.000016539 -0.000044345 -0.000037240 2 6 -0.000086243 0.000152307 0.000022202 3 6 0.000035708 -0.000051706 0.000037121 4 6 0.000102094 0.000004024 0.000014671 5 1 0.000014583 0.000011259 0.000002867 6 1 0.000011099 -0.000009987 0.000018556 7 1 0.000026502 -0.000020531 -0.000018407 8 6 0.000014503 0.000002184 -0.000012084 9 6 0.000000418 0.000001858 -0.000009819 10 6 -0.000001250 -0.000009025 0.000000114 11 6 -0.000004636 0.000000905 0.000005161 12 6 0.000002350 -0.000002361 -0.000010885 13 1 -0.000004891 -0.000001272 0.000000326 14 1 -0.000002093 -0.000001313 0.000000084 15 1 -0.000001463 -0.000001623 -0.000000876 16 1 -0.000000871 0.000001486 -0.000003736 17 1 -0.000000808 0.000001660 0.000000624 18 1 0.000057378 -0.000012785 0.000034655 19 1 -0.000031497 -0.000011869 0.000038918 20 35 -0.000136769 0.000011871 -0.000034984 21 1 0.000022424 -0.000020737 -0.000047267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152307 RMS 0.000036610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266358 RMS 0.000054149 Search for a saddle point. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01093 0.00340 0.00720 0.01570 0.02136 Eigenvalues --- 0.02171 0.02178 0.02197 0.02202 0.02211 Eigenvalues --- 0.02217 0.02225 0.03305 0.04552 0.04954 Eigenvalues --- 0.05367 0.05475 0.05684 0.09477 0.11145 Eigenvalues --- 0.12972 0.13200 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16049 Eigenvalues --- 0.19520 0.22000 0.22001 0.23166 0.23410 Eigenvalues --- 0.23571 0.25004 0.28414 0.29507 0.32415 Eigenvalues --- 0.34401 0.34496 0.34623 0.34732 0.34826 Eigenvalues --- 0.35425 0.35455 0.35544 0.35565 0.35573 Eigenvalues --- 0.35586 0.42421 0.42537 0.46357 0.46588 Eigenvalues --- 0.47171 0.47515 Eigenvectors required to have negative eigenvalues: D23 D22 D21 D20 D19 1 0.35191 0.34890 0.34789 0.32475 0.32174 D18 D17 D16 D15 D1 1 0.32073 0.31418 0.31117 0.31016 0.07779 RFO step: Lambda0=5.002031712D-07 Lambda=-1.47556437D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180565 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83495 0.00007 0.00000 0.00009 0.00009 2.83504 R2 2.63720 0.00001 0.00000 0.00002 0.00002 2.63721 R3 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R4 2.93172 0.00025 0.00000 0.00045 0.00045 2.93218 R5 3.85336 0.00008 0.00000 0.00041 0.00041 3.85377 R6 2.04997 -0.00001 0.00000 -0.00002 -0.00002 2.04995 R7 2.89011 0.00004 0.00000 0.00006 0.00006 2.89017 R8 2.06665 0.00003 0.00000 0.00007 0.00007 2.06672 R9 2.06312 -0.00005 0.00000 -0.00009 -0.00009 2.06303 R10 2.06504 0.00001 0.00000 0.00002 0.00002 2.06506 R11 2.06119 -0.00002 0.00000 -0.00004 -0.00004 2.06115 R12 2.05993 -0.00003 0.00000 -0.00004 -0.00004 2.05989 R13 2.62923 0.00001 0.00000 0.00001 0.00001 2.62924 R14 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R15 2.62572 -0.00001 0.00000 -0.00001 -0.00001 2.62571 R16 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R17 2.63282 0.00000 0.00000 0.00000 0.00000 2.63282 R18 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R19 2.62232 0.00000 0.00000 -0.00000 -0.00000 2.62232 R20 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04767 R21 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04801 A1 2.08806 0.00001 0.00000 0.00003 0.00003 2.08809 A2 2.12496 0.00000 0.00000 0.00001 0.00001 2.12497 A3 2.07009 -0.00002 0.00000 -0.00004 -0.00004 2.07005 A4 2.01681 -0.00008 0.00000 -0.00013 -0.00013 2.01668 A5 1.88329 -0.00009 0.00000 -0.00006 -0.00006 1.88323 A6 1.90561 0.00000 0.00000 -0.00046 -0.00046 1.90515 A7 1.97900 0.00024 0.00000 0.00096 0.00096 1.97996 A8 1.91871 -0.00003 0.00000 -0.00026 -0.00026 1.91845 A9 1.73944 -0.00005 0.00000 -0.00009 -0.00009 1.73935 A10 2.08487 0.00027 0.00000 0.00073 0.00073 2.08560 A11 1.85697 -0.00003 0.00000 0.00010 0.00010 1.85707 A12 1.87367 -0.00010 0.00000 -0.00019 -0.00019 1.87349 A13 1.89168 -0.00011 0.00000 -0.00019 -0.00019 1.89149 A14 1.89495 -0.00008 0.00000 -0.00030 -0.00030 1.89465 A15 1.84831 0.00003 0.00000 -0.00026 -0.00026 1.84805 A16 1.90480 0.00001 0.00000 0.00001 0.00001 1.90481 A17 1.95229 0.00002 0.00000 0.00006 0.00006 1.95235 A18 1.95288 -0.00002 0.00000 -0.00004 -0.00004 1.95284 A19 1.88590 -0.00002 0.00000 -0.00003 -0.00003 1.88587 A20 1.88735 -0.00000 0.00000 -0.00006 -0.00006 1.88729 A21 1.87836 0.00000 0.00000 0.00006 0.00006 1.87841 A22 2.10927 0.00001 0.00000 0.00003 0.00003 2.10930 A23 2.08485 -0.00001 0.00000 -0.00002 -0.00002 2.08483 A24 2.08907 -0.00001 0.00000 -0.00001 -0.00001 2.08905 A25 2.09481 -0.00000 0.00000 -0.00001 -0.00001 2.09480 A26 2.09074 0.00001 0.00000 0.00002 0.00002 2.09075 A27 2.09764 -0.00000 0.00000 -0.00001 -0.00001 2.09763 A28 2.08781 -0.00000 0.00000 -0.00001 -0.00001 2.08780 A29 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A30 2.09700 0.00000 0.00000 0.00001 0.00001 2.09701 A31 2.09849 0.00001 0.00000 0.00001 0.00001 2.09851 A32 2.09465 -0.00000 0.00000 -0.00001 -0.00001 2.09464 A33 2.09004 -0.00000 0.00000 -0.00001 -0.00001 2.09004 A34 2.10588 0.00001 0.00000 0.00001 0.00001 2.10589 A35 2.09118 -0.00001 0.00000 -0.00002 -0.00002 2.09116 A36 2.08602 -0.00000 0.00000 0.00000 0.00000 2.08603 D1 2.26815 -0.00010 0.00000 -0.00123 -0.00123 2.26692 D2 -1.77946 0.00009 0.00000 -0.00008 -0.00008 -1.77954 D3 0.09514 -0.00001 0.00000 -0.00042 -0.00042 0.09472 D4 -0.85942 -0.00010 0.00000 -0.00122 -0.00122 -0.86064 D5 1.37614 0.00009 0.00000 -0.00007 -0.00007 1.37608 D6 -3.03244 -0.00001 0.00000 -0.00040 -0.00040 -3.03284 D7 -3.12181 0.00000 0.00000 0.00001 0.00001 -3.12180 D8 0.02116 0.00000 0.00000 0.00001 0.00001 0.02118 D9 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D10 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D11 3.12654 0.00000 0.00000 0.00003 0.00003 3.12656 D12 -0.03061 -0.00000 0.00000 -0.00007 -0.00007 -0.03067 D13 -0.00118 0.00000 0.00000 0.00004 0.00004 -0.00114 D14 3.12486 -0.00000 0.00000 -0.00005 -0.00005 3.12481 D15 2.11487 0.00002 0.00000 0.00279 0.00279 2.11766 D16 -2.02262 0.00004 0.00000 0.00314 0.00314 -2.01948 D17 -0.04995 0.00001 0.00000 0.00281 0.00281 -0.04714 D18 -0.07229 0.00000 0.00000 0.00213 0.00213 -0.07016 D19 2.07340 0.00002 0.00000 0.00248 0.00248 2.07588 D20 -2.23711 -0.00000 0.00000 0.00215 0.00215 -2.23496 D21 -2.00212 -0.00006 0.00000 0.00186 0.00186 -2.00026 D22 0.14357 -0.00004 0.00000 0.00221 0.00221 0.14579 D23 2.11625 -0.00006 0.00000 0.00188 0.00188 2.11813 D24 -3.13961 0.00002 0.00000 0.00068 0.00068 -3.13892 D25 -1.05368 0.00002 0.00000 0.00069 0.00069 -1.05299 D26 1.05547 0.00003 0.00000 0.00077 0.00077 1.05625 D27 1.01498 -0.00004 0.00000 0.00017 0.00017 1.01515 D28 3.10092 -0.00004 0.00000 0.00017 0.00017 3.10109 D29 -1.07312 -0.00003 0.00000 0.00026 0.00026 -1.07286 D30 -0.98511 0.00002 0.00000 0.00072 0.00072 -0.98439 D31 1.10082 0.00002 0.00000 0.00073 0.00073 1.10154 D32 -3.07322 0.00003 0.00000 0.00081 0.00081 -3.07240 D33 -0.00643 -0.00000 0.00000 -0.00001 -0.00001 -0.00644 D34 3.13671 0.00000 0.00000 0.00001 0.00001 3.13672 D35 3.13378 -0.00000 0.00000 -0.00001 -0.00001 3.13376 D36 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00626 D37 0.00153 -0.00000 0.00000 -0.00001 -0.00001 0.00152 D38 -3.13897 0.00000 0.00000 0.00003 0.00003 -3.13894 D39 3.14157 -0.00000 0.00000 -0.00003 -0.00003 3.14154 D40 0.00107 0.00000 0.00000 0.00001 0.00001 0.00108 D41 0.00345 0.00000 0.00000 0.00005 0.00005 0.00351 D42 -3.13638 0.00000 0.00000 0.00004 0.00004 -3.13634 D43 -3.13923 0.00000 0.00000 0.00001 0.00001 -3.13922 D44 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D45 -0.00363 -0.00000 0.00000 -0.00007 -0.00007 -0.00369 D46 -3.12972 0.00000 0.00000 0.00003 0.00003 -3.12969 D47 3.13622 -0.00000 0.00000 -0.00006 -0.00006 3.13616 D48 0.01013 0.00000 0.00000 0.00004 0.00004 0.01016 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.008187 0.001800 NO RMS Displacement 0.001806 0.001200 NO Predicted change in Energy=-4.876690D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001915 0.001837 -0.002891 2 6 0 0.003722 0.006333 1.497341 3 6 0 1.404462 0.007191 2.164809 4 6 0 1.787409 1.146761 3.110238 5 1 0 2.802664 0.980640 3.478793 6 1 0 1.763947 2.115340 2.609279 7 1 0 1.119485 1.203490 3.969808 8 6 0 -0.777487 -0.930336 -0.689301 9 6 0 -0.780054 -0.972402 -2.079996 10 6 0 -0.005931 -0.074088 -2.804138 11 6 0 0.771663 0.864738 -2.129577 12 6 0 0.776969 0.900607 -0.742381 13 1 0 1.377507 1.642926 -0.229683 14 1 0 1.373996 1.571472 -2.688034 15 1 0 -0.007326 -0.102279 -3.887177 16 1 0 -1.388249 -1.706300 -2.595256 17 1 0 -1.389339 -1.629251 -0.129553 18 1 0 1.486713 -0.936548 2.711327 19 1 0 2.145973 -0.044915 1.365260 20 35 0 -1.193149 1.535171 2.121046 21 1 0 -0.576320 -0.837043 1.856547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500240 0.000000 3 C 2.581878 1.551640 0.000000 4 C 3.767017 2.661495 1.529414 0.000000 5 H 4.574317 3.565039 2.151540 1.092781 0.000000 6 H 3.794086 2.963564 2.184280 1.090713 1.767069 7 H 4.298287 2.964997 2.184116 1.090046 1.767441 8 C 1.395554 2.503804 3.712923 5.032844 5.817414 9 C 2.423835 3.790720 4.873405 6.166137 6.895678 10 C 2.802286 4.302241 5.165873 6.299713 6.962462 11 C 2.420724 3.805408 4.424655 5.344805 5.965921 12 C 1.398336 2.532586 3.105430 3.990521 4.682751 13 H 2.153337 2.747423 2.899991 3.401363 4.027715 14 H 3.399463 4.673829 5.098822 5.828486 6.357667 15 H 3.885692 5.385624 6.215437 7.331098 7.957780 16 H 3.401564 4.649736 5.778711 7.125828 7.853500 17 H 2.147575 2.694909 3.968295 5.319231 6.115928 18 H 3.232983 2.135896 1.093659 2.142364 2.448743 19 H 2.543818 2.146931 1.091710 2.143270 2.439267 20 Br 2.879306 2.039327 3.014004 3.164347 4.256466 21 H 2.120280 1.084786 2.175145 3.330831 4.165716 6 7 8 9 10 6 H 0.000000 7 H 1.760068 0.000000 8 C 5.159036 5.464339 0.000000 9 C 6.164040 6.703945 1.391334 0.000000 10 C 6.101733 6.984634 2.408526 1.389466 0.000000 11 C 5.000539 6.118679 2.774266 2.405279 1.393226 12 C 3.699098 4.734319 2.402395 2.778794 2.411183 13 H 2.903828 4.230296 3.387760 3.862468 3.389669 14 H 5.339417 6.672859 3.857830 3.388353 2.150708 15 H 7.089371 8.044063 3.391937 2.149448 1.083407 16 H 7.185294 7.606291 2.146583 1.083513 2.149082 17 H 5.609490 5.578833 1.084510 2.146370 3.389064 18 H 3.066153 2.509660 4.085451 5.300594 5.778597 19 H 2.521949 3.065266 3.681278 4.614288 4.692060 20 Br 3.052767 2.979297 3.761588 4.909921 5.315698 21 H 3.841877 3.391961 2.555487 3.944135 4.757040 11 12 13 14 15 11 C 0.000000 12 C 1.387670 0.000000 13 H 2.140612 1.083762 0.000000 14 H 1.083583 2.142911 2.459392 0.000000 15 H 2.152000 3.392734 4.282612 2.479402 0.000000 16 H 3.390032 3.862290 4.945973 4.287470 2.479696 17 H 3.858758 3.386537 4.286327 4.942314 4.285013 18 H 5.214431 3.975799 3.913458 5.954492 6.816775 19 H 3.863947 2.685207 2.446056 4.431461 5.676979 20 Br 4.730515 3.533165 3.485084 5.451496 6.339256 21 H 4.538977 3.406648 3.784183 5.500718 5.818419 16 17 18 19 20 16 H 0.000000 17 H 2.466906 0.000000 18 H 6.084222 4.101477 0.000000 19 H 5.562070 4.152472 1.743998 0.000000 20 Br 5.726142 3.888091 3.693168 3.770626 0.000000 21 H 4.607970 2.287616 2.235321 2.877449 2.465326 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863862 0.176095 0.352430 2 6 0 -0.568150 0.267558 0.790262 3 6 0 -1.178148 1.694264 0.789983 4 6 0 -2.414656 1.984390 -0.062061 5 1 0 -2.696823 3.032874 0.061371 6 1 0 -2.228239 1.807066 -1.121996 7 1 0 -3.264196 1.367628 0.231344 8 6 0 1.783490 -0.517463 1.140359 9 6 0 3.122310 -0.598281 0.770443 10 6 0 3.557922 0.009532 -0.400635 11 6 0 2.647561 0.699737 -1.198093 12 6 0 1.313991 0.783848 -0.823734 13 1 0 0.613617 1.314188 -1.458365 14 1 0 2.979414 1.171972 -2.115164 15 1 0 4.599201 -0.053393 -0.693120 16 1 0 3.822452 -1.137434 1.397432 17 1 0 1.447876 -1.000045 2.051754 18 1 0 -1.414348 1.929348 1.831633 19 1 0 -0.385828 2.386893 0.499594 20 35 0 -1.644963 -1.075430 -0.303224 21 1 0 -0.668527 -0.177109 1.774618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6036899 0.5656126 0.4957899 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.2266346616 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.94D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272947/Gau-74209.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000654 0.000001 -0.000069 Ang= 0.08 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) = -2923.82748488 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0015 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 0.000008553 -0.000020216 -0.000035048 2 6 -0.000062204 0.000074590 0.000057649 3 6 0.000033928 -0.000021318 -0.000024022 4 6 0.000001084 0.000007446 -0.000003549 5 1 -0.000001061 0.000001656 -0.000001508 6 1 0.000002301 -0.000001484 0.000005952 7 1 -0.000004006 -0.000004090 0.000004052 8 6 0.000012390 0.000001406 0.000000623 9 6 0.000001076 0.000002098 -0.000005696 10 6 -0.000001701 -0.000004819 -0.000000023 11 6 0.000000423 0.000000995 0.000003924 12 6 -0.000003596 0.000002145 -0.000011040 13 1 -0.000002264 -0.000000013 0.000002735 14 1 -0.000000761 -0.000000742 -0.000000281 15 1 -0.000000693 -0.000001160 -0.000000343 16 1 -0.000000838 0.000000629 -0.000000844 17 1 -0.000002375 0.000000315 0.000000409 18 1 0.000008667 -0.000006564 0.000012473 19 1 -0.000016645 -0.000004923 0.000007437 20 35 0.000019437 -0.000019453 -0.000008372 21 1 0.000008286 -0.000006496 -0.000004527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074590 RMS 0.000017277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046166 RMS 0.000008073 Search for a saddle point. Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00732 0.00173 0.00474 0.01567 0.02129 Eigenvalues --- 0.02171 0.02179 0.02197 0.02202 0.02211 Eigenvalues --- 0.02216 0.02224 0.03149 0.04526 0.04922 Eigenvalues --- 0.05366 0.05494 0.05677 0.09483 0.11172 Eigenvalues --- 0.12936 0.13184 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16011 Eigenvalues --- 0.19634 0.22000 0.22001 0.23161 0.23456 Eigenvalues --- 0.23919 0.25000 0.28871 0.29560 0.32476 Eigenvalues --- 0.34384 0.34497 0.34610 0.34738 0.34834 Eigenvalues --- 0.35427 0.35455 0.35544 0.35565 0.35573 Eigenvalues --- 0.35586 0.42422 0.42537 0.46358 0.46589 Eigenvalues --- 0.47173 0.47515 Eigenvectors required to have negative eigenvalues: D17 D16 D23 D22 D15 1 0.33560 0.33425 0.32939 0.32804 0.32451 D21 D20 D19 D18 D27 1 0.31830 0.31023 0.30888 0.29914 0.08942 RFO step: Lambda0=1.125717182D-09 Lambda=-1.68278423D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172128 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83504 0.00005 0.00000 0.00023 0.00023 2.83528 R2 2.63721 -0.00000 0.00000 -0.00000 -0.00000 2.63721 R3 2.64247 0.00000 0.00000 0.00001 0.00001 2.64248 R4 2.93218 0.00002 0.00000 0.00020 0.00020 2.93238 R5 3.85377 -0.00003 0.00000 -0.00042 -0.00042 3.85335 R6 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R7 2.89017 0.00001 0.00000 0.00004 0.00004 2.89021 R8 2.06672 0.00001 0.00000 0.00008 0.00008 2.06680 R9 2.06303 -0.00002 0.00000 -0.00010 -0.00010 2.06293 R10 2.06506 -0.00000 0.00000 -0.00001 -0.00001 2.06505 R11 2.06115 -0.00000 0.00000 -0.00002 -0.00002 2.06113 R12 2.05989 0.00001 0.00000 0.00001 0.00001 2.05990 R13 2.62924 0.00001 0.00000 0.00002 0.00002 2.62926 R14 2.04943 0.00000 0.00000 0.00001 0.00001 2.04943 R15 2.62571 -0.00001 0.00000 -0.00002 -0.00002 2.62569 R16 2.04754 0.00000 0.00000 0.00000 0.00000 2.04755 R17 2.63282 0.00000 0.00000 0.00000 0.00000 2.63282 R18 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R19 2.62232 -0.00000 0.00000 -0.00000 -0.00000 2.62231 R20 2.04767 -0.00000 0.00000 -0.00000 -0.00000 2.04767 R21 2.04801 0.00000 0.00000 0.00000 0.00000 2.04802 A1 2.08809 0.00001 0.00000 0.00005 0.00005 2.08814 A2 2.12497 0.00000 0.00000 -0.00001 -0.00001 2.12496 A3 2.07005 -0.00001 0.00000 -0.00005 -0.00005 2.07000 A4 2.01668 -0.00002 0.00000 -0.00031 -0.00031 2.01638 A5 1.88323 0.00001 0.00000 0.00009 0.00009 1.88332 A6 1.90515 0.00000 0.00000 -0.00015 -0.00015 1.90500 A7 1.97996 0.00001 0.00000 0.00027 0.00027 1.98023 A8 1.91845 -0.00000 0.00000 -0.00013 -0.00013 1.91832 A9 1.73935 0.00000 0.00000 0.00030 0.00030 1.73965 A10 2.08560 -0.00001 0.00000 0.00004 0.00004 2.08564 A11 1.85707 0.00001 0.00000 -0.00001 -0.00001 1.85706 A12 1.87349 -0.00001 0.00000 0.00003 0.00003 1.87352 A13 1.89149 -0.00001 0.00000 -0.00035 -0.00035 1.89114 A14 1.89465 0.00001 0.00000 0.00027 0.00027 1.89492 A15 1.84805 -0.00000 0.00000 0.00002 0.00002 1.84807 A16 1.90481 0.00000 0.00000 0.00003 0.00003 1.90484 A17 1.95235 0.00001 0.00000 0.00017 0.00017 1.95252 A18 1.95284 -0.00001 0.00000 -0.00018 -0.00018 1.95266 A19 1.88587 -0.00000 0.00000 -0.00000 -0.00000 1.88586 A20 1.88729 0.00000 0.00000 -0.00003 -0.00003 1.88726 A21 1.87841 0.00000 0.00000 0.00001 0.00001 1.87842 A22 2.10930 0.00000 0.00000 0.00003 0.00003 2.10933 A23 2.08483 -0.00000 0.00000 -0.00001 -0.00001 2.08482 A24 2.08905 -0.00000 0.00000 -0.00002 -0.00002 2.08903 A25 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A26 2.09075 0.00000 0.00000 0.00001 0.00001 2.09076 A27 2.09763 -0.00000 0.00000 -0.00001 -0.00001 2.09762 A28 2.08780 -0.00000 0.00000 -0.00001 -0.00001 2.08778 A29 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A30 2.09701 0.00000 0.00000 0.00002 0.00002 2.09702 A31 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A32 2.09464 -0.00000 0.00000 -0.00001 -0.00001 2.09463 A33 2.09004 0.00000 0.00000 0.00001 0.00001 2.09004 A34 2.10589 0.00000 0.00000 0.00003 0.00003 2.10592 A35 2.09116 -0.00001 0.00000 -0.00006 -0.00006 2.09110 A36 2.08603 0.00000 0.00000 0.00003 0.00003 2.08605 D1 2.26692 -0.00002 0.00000 -0.00271 -0.00271 2.26421 D2 -1.77954 -0.00001 0.00000 -0.00251 -0.00251 -1.78206 D3 0.09472 0.00000 0.00000 -0.00219 -0.00219 0.09253 D4 -0.86064 -0.00002 0.00000 -0.00252 -0.00252 -0.86316 D5 1.37608 -0.00001 0.00000 -0.00231 -0.00231 1.37376 D6 -3.03284 0.00000 0.00000 -0.00199 -0.00199 -3.03483 D7 -3.12180 0.00000 0.00000 0.00025 0.00025 -3.12155 D8 0.02118 0.00000 0.00000 0.00021 0.00021 0.02138 D9 0.00621 0.00000 0.00000 0.00006 0.00006 0.00627 D10 -3.13400 0.00000 0.00000 0.00002 0.00002 -3.13399 D11 3.12656 -0.00000 0.00000 -0.00023 -0.00023 3.12633 D12 -0.03067 -0.00000 0.00000 -0.00018 -0.00018 -0.03085 D13 -0.00114 -0.00000 0.00000 -0.00004 -0.00004 -0.00118 D14 3.12481 -0.00000 0.00000 0.00002 0.00002 3.12483 D15 2.11766 0.00001 0.00000 0.00075 0.00075 2.11842 D16 -2.01948 0.00001 0.00000 0.00030 0.00030 -2.01918 D17 -0.04714 0.00001 0.00000 0.00033 0.00033 -0.04681 D18 -0.07016 0.00000 0.00000 0.00065 0.00065 -0.06951 D19 2.07588 -0.00000 0.00000 0.00020 0.00020 2.07608 D20 -2.23496 -0.00000 0.00000 0.00023 0.00023 -2.23473 D21 -2.00026 -0.00000 0.00000 0.00022 0.00022 -2.00004 D22 0.14579 -0.00001 0.00000 -0.00024 -0.00024 0.14555 D23 2.11813 -0.00001 0.00000 -0.00021 -0.00021 2.11792 D24 -3.13892 0.00000 0.00000 -0.00120 -0.00120 -3.14012 D25 -1.05299 0.00000 0.00000 -0.00107 -0.00107 -1.05406 D26 1.05625 0.00000 0.00000 -0.00106 -0.00106 1.05518 D27 1.01515 -0.00000 0.00000 -0.00090 -0.00090 1.01425 D28 3.10109 -0.00000 0.00000 -0.00078 -0.00078 3.10031 D29 -1.07286 0.00000 0.00000 -0.00077 -0.00077 -1.07363 D30 -0.98439 -0.00000 0.00000 -0.00088 -0.00088 -0.98527 D31 1.10154 -0.00000 0.00000 -0.00076 -0.00076 1.10078 D32 -3.07240 0.00000 0.00000 -0.00075 -0.00075 -3.07315 D33 -0.00644 -0.00000 0.00000 -0.00004 -0.00004 -0.00649 D34 3.13672 0.00000 0.00000 -0.00001 -0.00001 3.13671 D35 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D36 -0.00626 -0.00000 0.00000 0.00004 0.00004 -0.00623 D37 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 D38 -3.13894 0.00000 0.00000 0.00004 0.00004 -3.13891 D39 3.14154 -0.00000 0.00000 -0.00003 -0.00003 3.14150 D40 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D41 0.00351 0.00000 0.00000 0.00002 0.00002 0.00352 D42 -3.13634 0.00000 0.00000 0.00002 0.00002 -3.13632 D43 -3.13922 0.00000 0.00000 -0.00001 -0.00001 -3.13923 D44 0.00412 0.00000 0.00000 -0.00001 -0.00001 0.00411 D45 -0.00369 -0.00000 0.00000 -0.00000 -0.00000 -0.00369 D46 -3.12969 0.00000 0.00000 -0.00006 -0.00006 -3.12975 D47 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D48 0.01016 0.00000 0.00000 -0.00006 -0.00006 0.01010 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005388 0.001800 NO RMS Displacement 0.001721 0.001200 NO Predicted change in Energy=-8.357634D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001365 0.002643 -0.002935 2 6 0 0.003000 0.007652 1.497420 3 6 0 1.403961 0.006887 2.164672 4 6 0 1.788275 1.145749 3.110436 5 1 0 2.802978 0.977847 3.479694 6 1 0 1.766798 2.114481 2.609701 7 1 0 1.119841 1.203380 3.969555 8 6 0 -0.776640 -0.930818 -0.689175 9 6 0 -0.778744 -0.973529 -2.079861 10 6 0 -0.005592 -0.074543 -2.804188 11 6 0 0.770571 0.865605 -2.129818 12 6 0 0.775433 0.902092 -0.742638 13 1 0 1.374876 1.645383 -0.230067 14 1 0 1.372128 1.572884 -2.688418 15 1 0 -0.006660 -0.103217 -3.887216 16 1 0 -1.385847 -1.708437 -2.594972 17 1 0 -1.387748 -1.630289 -0.129302 18 1 0 1.485180 -0.936950 2.711264 19 1 0 2.145250 -0.046127 1.365051 20 35 0 -1.192068 1.537832 2.120567 21 1 0 -0.577788 -0.835180 1.856694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500364 0.000000 3 C 2.581825 1.551747 0.000000 4 C 3.767336 2.661633 1.529435 0.000000 5 H 4.574797 3.565188 2.151579 1.092778 0.000000 6 H 3.795061 2.964267 2.184411 1.090705 1.767058 7 H 4.298074 2.964549 2.184015 1.090051 1.767421 8 C 1.395552 2.503949 3.711975 5.032690 5.816884 9 C 2.423861 3.790881 4.872523 6.166045 6.895307 10 C 2.802325 4.302402 5.165564 6.299988 6.962957 11 C 2.420746 3.805535 4.425068 5.345508 5.967403 12 C 1.398339 2.532693 3.106267 3.991416 4.684525 13 H 2.153304 2.747438 2.901774 3.402865 4.030807 14 H 3.399480 4.673938 5.099593 5.829436 6.359796 15 H 3.885731 5.385786 6.215089 7.331360 7.958274 16 H 3.401589 4.649896 5.777507 7.125525 7.852640 17 H 2.147572 2.695043 3.966901 5.318779 6.114688 18 H 3.232866 2.136012 1.093703 2.142158 2.448167 19 H 2.543621 2.147009 1.091656 2.143447 2.439845 20 Br 2.879296 2.039105 3.014150 3.164809 4.256900 21 H 2.120279 1.084785 2.175146 3.330796 4.165426 6 7 8 9 10 6 H 0.000000 7 H 1.760074 0.000000 8 C 5.159991 5.463992 0.000000 9 C 6.165030 6.703655 1.391343 0.000000 10 C 6.102737 6.984503 2.408527 1.389456 0.000000 11 C 5.001520 6.118695 2.774247 2.405262 1.393228 12 C 3.700118 4.734359 2.402363 2.778774 2.411183 13 H 2.904813 4.230512 3.387715 3.862450 3.389681 14 H 5.340334 6.672989 3.857810 3.388334 2.150704 15 H 7.090365 8.043945 3.391940 2.149439 1.083408 16 H 7.186272 7.605930 2.146599 1.083514 2.149066 17 H 5.610401 5.578379 1.084513 2.146369 3.389058 18 H 3.066081 2.509538 4.083975 5.299205 5.778093 19 H 2.522024 3.065317 3.679669 4.612725 4.691427 20 Br 3.053959 2.979184 3.763172 4.911351 5.316078 21 H 3.842474 3.391438 2.555413 3.944108 4.757079 11 12 13 14 15 11 C 0.000000 12 C 1.387667 0.000000 13 H 2.140629 1.083764 0.000000 14 H 1.083581 2.142910 2.459422 0.000000 15 H 2.152011 3.392740 4.282637 2.479412 0.000000 16 H 3.390015 3.862270 4.945956 4.287449 2.479674 17 H 3.858741 3.386515 4.286288 4.942297 4.285005 18 H 5.214973 3.976840 3.915614 5.955553 6.816204 19 H 3.864597 2.686610 2.449303 4.432779 5.676292 20 Br 4.729652 3.531737 3.482276 5.450015 6.339691 21 H 4.539054 3.406736 3.784265 5.500817 5.818458 16 17 18 19 20 16 H 0.000000 17 H 2.466909 0.000000 18 H 6.082280 4.099177 0.000000 19 H 5.560010 4.150269 1.744003 0.000000 20 Br 5.728186 3.890654 3.693389 3.770599 0.000000 21 H 4.607914 2.287447 2.235282 2.877369 2.465391 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863906 0.176057 0.352004 2 6 0 -0.568200 0.268074 0.789837 3 6 0 -1.177615 1.695145 0.788333 4 6 0 -2.414591 1.984891 -0.063200 5 1 0 -2.696935 3.033331 0.060173 6 1 0 -2.228837 1.807367 -1.123208 7 1 0 -3.263807 1.368014 0.230921 8 6 0 1.784180 -0.514251 1.142027 9 6 0 3.123042 -0.595178 0.772249 10 6 0 3.558058 0.009206 -0.400812 11 6 0 2.647056 0.696103 -1.200394 12 6 0 1.313462 0.780355 -0.826161 13 1 0 0.612581 1.308121 -1.462379 14 1 0 2.978437 1.165635 -2.119020 15 1 0 4.599357 -0.053849 -0.693201 16 1 0 3.823678 -1.131768 1.400884 17 1 0 1.449057 -0.994173 2.055009 18 1 0 -1.413446 1.931341 1.829862 19 1 0 -0.385137 2.387133 0.497053 20 35 0 -1.645211 -1.075662 -0.302119 21 1 0 -0.668361 -0.175386 1.774758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6037095 0.5654559 0.4958172 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.2122319188 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.95D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272947/Gau-74209.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000773 -0.000062 0.000007 Ang= 0.09 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) = -2923.82748489 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0015 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 0.000001867 -0.000020148 -0.000017818 2 6 -0.000016230 0.000042514 -0.000013897 3 6 -0.000010158 -0.000034525 0.000044679 4 6 -0.000018596 0.000003442 -0.000009972 5 1 0.000001757 0.000001989 -0.000008522 6 1 -0.000004071 0.000001940 -0.000003691 7 1 0.000001481 0.000001212 0.000006846 8 6 0.000007944 0.000001880 0.000024974 9 6 0.000002122 0.000005987 -0.000012297 10 6 -0.000006836 -0.000008969 -0.000000626 11 6 0.000002532 0.000001532 0.000010594 12 6 0.000011716 -0.000001602 -0.000001316 13 1 -0.000002314 0.000003849 0.000003173 14 1 0.000000390 0.000000606 0.000000496 15 1 -0.000000002 -0.000000435 0.000000443 16 1 -0.000001597 0.000000330 0.000001711 17 1 -0.000002520 -0.000000046 -0.000000643 18 1 -0.000001711 0.000001608 -0.000019748 19 1 0.000006749 0.000012086 -0.000016095 20 35 0.000029443 -0.000015057 0.000005847 21 1 -0.000001966 0.000001808 0.000005862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044679 RMS 0.000012746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040303 RMS 0.000009552 Search for a saddle point. Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00633 0.00224 0.00320 0.01567 0.02130 Eigenvalues --- 0.02173 0.02186 0.02197 0.02202 0.02211 Eigenvalues --- 0.02216 0.02225 0.03361 0.04490 0.04908 Eigenvalues --- 0.05363 0.05491 0.05687 0.09486 0.11187 Eigenvalues --- 0.12903 0.13156 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16022 Eigenvalues --- 0.19666 0.22000 0.22002 0.23103 0.23462 Eigenvalues --- 0.24019 0.24998 0.28962 0.29583 0.32495 Eigenvalues --- 0.34391 0.34498 0.34619 0.34739 0.34840 Eigenvalues --- 0.35427 0.35455 0.35544 0.35565 0.35573 Eigenvalues --- 0.35586 0.42423 0.42537 0.46359 0.46589 Eigenvalues --- 0.47175 0.47515 Eigenvectors required to have negative eigenvalues: D15 D17 D16 D18 D21 1 0.33326 0.32957 0.32801 0.31605 0.31512 D20 D23 D19 D22 D5 1 0.31235 0.31142 0.31079 0.30986 -0.10240 RFO step: Lambda0=5.587736512D-08 Lambda=-1.06265262D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086129 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83528 -0.00001 0.00000 -0.00001 -0.00001 2.83527 R2 2.63721 -0.00001 0.00000 -0.00003 -0.00003 2.63718 R3 2.64248 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R4 2.93238 -0.00003 0.00000 -0.00007 -0.00007 2.93230 R5 3.85335 -0.00003 0.00000 -0.00019 -0.00019 3.85316 R6 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R7 2.89021 -0.00001 0.00000 -0.00002 -0.00002 2.89020 R8 2.06680 -0.00001 0.00000 -0.00004 -0.00004 2.06676 R9 2.06293 0.00002 0.00000 0.00005 0.00005 2.06298 R10 2.06505 -0.00000 0.00000 -0.00001 -0.00001 2.06505 R11 2.06113 0.00000 0.00000 0.00001 0.00001 2.06115 R12 2.05990 0.00000 0.00000 0.00001 0.00001 2.05991 R13 2.62926 0.00001 0.00000 0.00001 0.00001 2.62927 R14 2.04943 0.00000 0.00000 0.00000 0.00000 2.04944 R15 2.62569 -0.00000 0.00000 -0.00001 -0.00001 2.62569 R16 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R17 2.63282 0.00001 0.00000 0.00001 0.00001 2.63283 R18 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R19 2.62231 -0.00001 0.00000 -0.00001 -0.00001 2.62230 R20 2.04767 0.00000 0.00000 0.00000 0.00000 2.04767 R21 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A1 2.08814 -0.00000 0.00000 -0.00001 -0.00001 2.08813 A2 2.12496 -0.00001 0.00000 -0.00003 -0.00003 2.12493 A3 2.07000 0.00001 0.00000 0.00004 0.00004 2.07004 A4 2.01638 -0.00002 0.00000 -0.00002 -0.00002 2.01636 A5 1.88332 0.00004 0.00000 0.00022 0.00022 1.88354 A6 1.90500 0.00000 0.00000 -0.00001 -0.00001 1.90498 A7 1.98023 -0.00003 0.00000 -0.00014 -0.00014 1.98009 A8 1.91832 0.00001 0.00000 -0.00006 -0.00006 1.91826 A9 1.73965 0.00000 0.00000 0.00002 0.00002 1.73967 A10 2.08564 -0.00004 0.00000 -0.00018 -0.00018 2.08546 A11 1.85706 0.00001 0.00000 0.00020 0.00020 1.85726 A12 1.87352 0.00001 0.00000 -0.00019 -0.00019 1.87333 A13 1.89114 0.00002 0.00000 0.00022 0.00022 1.89136 A14 1.89492 0.00001 0.00000 -0.00007 -0.00007 1.89485 A15 1.84807 -0.00000 0.00000 0.00004 0.00004 1.84811 A16 1.90484 -0.00000 0.00000 -0.00002 -0.00002 1.90482 A17 1.95252 -0.00001 0.00000 -0.00003 -0.00003 1.95249 A18 1.95266 0.00001 0.00000 0.00005 0.00005 1.95271 A19 1.88586 0.00000 0.00000 -0.00003 -0.00003 1.88584 A20 1.88726 0.00000 0.00000 0.00003 0.00003 1.88728 A21 1.87842 -0.00000 0.00000 -0.00000 -0.00000 1.87842 A22 2.10933 -0.00001 0.00000 -0.00002 -0.00002 2.10931 A23 2.08482 0.00000 0.00000 0.00002 0.00002 2.08484 A24 2.08903 0.00000 0.00000 0.00000 0.00000 2.08904 A25 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A26 2.09076 -0.00000 0.00000 -0.00001 -0.00001 2.09076 A27 2.09762 0.00000 0.00000 0.00001 0.00001 2.09762 A28 2.08778 0.00000 0.00000 0.00000 0.00000 2.08779 A29 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A30 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A31 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A32 2.09463 0.00000 0.00000 0.00001 0.00001 2.09464 A33 2.09004 -0.00000 0.00000 -0.00001 -0.00001 2.09004 A34 2.10592 -0.00001 0.00000 -0.00002 -0.00002 2.10590 A35 2.09110 0.00000 0.00000 0.00000 0.00000 2.09111 A36 2.08605 0.00001 0.00000 0.00002 0.00002 2.08607 D1 2.26421 0.00001 0.00000 -0.00025 -0.00025 2.26396 D2 -1.78206 -0.00001 0.00000 -0.00026 -0.00026 -1.78232 D3 0.09253 0.00001 0.00000 -0.00014 -0.00014 0.09239 D4 -0.86316 0.00001 0.00000 -0.00017 -0.00017 -0.86333 D5 1.37376 -0.00001 0.00000 -0.00019 -0.00019 1.37358 D6 -3.03483 0.00001 0.00000 -0.00007 -0.00007 -3.03490 D7 -3.12155 0.00000 0.00000 0.00001 0.00001 -3.12153 D8 0.02138 0.00000 0.00000 0.00007 0.00007 0.02145 D9 0.00627 -0.00000 0.00000 -0.00006 -0.00006 0.00621 D10 -3.13399 -0.00000 0.00000 -0.00001 -0.00001 -3.13399 D11 3.12633 -0.00000 0.00000 -0.00003 -0.00003 3.12630 D12 -0.03085 -0.00000 0.00000 -0.00013 -0.00013 -0.03098 D13 -0.00118 0.00000 0.00000 0.00004 0.00004 -0.00113 D14 3.12483 -0.00000 0.00000 -0.00005 -0.00005 3.12478 D15 2.11842 0.00000 0.00000 -0.00147 -0.00147 2.11695 D16 -2.01918 0.00001 0.00000 -0.00112 -0.00112 -2.02030 D17 -0.04681 0.00001 0.00000 -0.00107 -0.00107 -0.04787 D18 -0.06951 -0.00001 0.00000 -0.00164 -0.00164 -0.07114 D19 2.07608 0.00000 0.00000 -0.00129 -0.00129 2.07479 D20 -2.23473 0.00000 0.00000 -0.00123 -0.00123 -2.23597 D21 -2.00004 -0.00000 0.00000 -0.00155 -0.00155 -2.00159 D22 0.14555 0.00001 0.00000 -0.00121 -0.00121 0.14434 D23 2.11792 0.00001 0.00000 -0.00115 -0.00115 2.11677 D24 -3.14012 0.00001 0.00000 0.00160 0.00160 -3.13852 D25 -1.05406 0.00001 0.00000 0.00154 0.00154 -1.05252 D26 1.05518 0.00001 0.00000 0.00155 0.00155 1.05673 D27 1.01425 0.00001 0.00000 0.00127 0.00127 1.01552 D28 3.10031 0.00000 0.00000 0.00120 0.00120 3.10151 D29 -1.07363 0.00000 0.00000 0.00121 0.00121 -1.07242 D30 -0.98527 -0.00000 0.00000 0.00114 0.00114 -0.98413 D31 1.10078 -0.00001 0.00000 0.00108 0.00108 1.10186 D32 -3.07315 -0.00001 0.00000 0.00109 0.00109 -3.07207 D33 -0.00649 0.00000 0.00000 0.00005 0.00005 -0.00643 D34 3.13671 0.00000 0.00000 0.00004 0.00004 3.13675 D35 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D36 -0.00623 -0.00000 0.00000 -0.00001 -0.00001 -0.00624 D37 0.00152 -0.00000 0.00000 -0.00003 -0.00003 0.00149 D38 -3.13891 -0.00000 0.00000 -0.00001 -0.00001 -3.13892 D39 3.14150 -0.00000 0.00000 -0.00002 -0.00002 3.14149 D40 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D41 0.00352 0.00000 0.00000 0.00001 0.00001 0.00354 D42 -3.13632 0.00000 0.00000 0.00004 0.00004 -3.13628 D43 -3.13923 -0.00000 0.00000 -0.00001 -0.00001 -3.13924 D44 0.00411 0.00000 0.00000 0.00002 0.00002 0.00413 D45 -0.00369 -0.00000 0.00000 -0.00002 -0.00002 -0.00371 D46 -3.12975 0.00000 0.00000 0.00008 0.00008 -3.12967 D47 3.13616 -0.00000 0.00000 -0.00005 -0.00005 3.13611 D48 0.01010 0.00000 0.00000 0.00005 0.00005 0.01015 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003595 0.001800 NO RMS Displacement 0.000861 0.001200 YES Predicted change in Energy=-2.519369D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001241 0.002555 -0.002730 2 6 0 0.002694 0.007338 1.497622 3 6 0 1.403552 0.006267 2.165002 4 6 0 1.788409 1.146048 3.109421 5 1 0 2.803537 0.978791 3.477791 6 1 0 1.766145 2.114338 2.607854 7 1 0 1.120806 1.204241 3.969156 8 6 0 -0.776578 -0.930878 -0.689189 9 6 0 -0.778484 -0.973375 -2.079889 10 6 0 -0.005274 -0.074245 -2.803969 11 6 0 0.770732 0.865863 -2.129347 12 6 0 0.775386 0.902153 -0.742168 13 1 0 1.374645 1.645452 -0.229386 14 1 0 1.372307 1.573279 -2.687754 15 1 0 -0.006184 -0.102760 -3.887000 16 1 0 -1.385476 -1.708240 -2.595192 17 1 0 -1.387734 -1.630461 -0.129507 18 1 0 1.484322 -0.937073 2.712472 19 1 0 2.144757 -0.047848 1.365342 20 35 0 -1.192059 1.537432 2.121247 21 1 0 -0.578175 -0.835531 1.856685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500360 0.000000 3 C 2.581773 1.551708 0.000000 4 C 3.766567 2.661453 1.529426 0.000000 5 H 4.573831 3.565040 2.151552 1.092775 0.000000 6 H 3.793371 2.963414 2.184389 1.090711 1.767044 7 H 4.298064 2.965001 2.184046 1.090057 1.767442 8 C 1.395538 2.503929 3.711821 5.032119 5.816166 9 C 2.423840 3.790861 4.872379 6.165212 6.894175 10 C 2.802299 4.302372 5.165457 6.298777 6.961237 11 C 2.420727 3.805503 4.425019 5.344049 5.965320 12 C 1.398337 2.532668 3.106258 3.990042 4.682662 13 H 2.153305 2.747403 2.901871 3.401211 4.028565 14 H 3.399464 4.673905 5.099583 5.827770 6.357341 15 H 3.885705 5.385755 6.214980 7.330075 7.956409 16 H 3.401568 4.649877 5.777340 7.124824 7.851694 17 H 2.147572 2.695037 3.966727 5.318603 6.114536 18 H 3.233381 2.136116 1.093681 2.142296 2.448791 19 H 2.543388 2.146853 1.091682 2.143405 2.439348 20 Br 2.879425 2.039002 3.013897 3.164310 4.256417 21 H 2.120267 1.084787 2.175069 3.331174 4.166020 6 7 8 9 10 6 H 0.000000 7 H 1.760081 0.000000 8 C 5.158418 5.464337 0.000000 9 C 6.163120 6.703750 1.391350 0.000000 10 C 6.100463 6.984111 2.408531 1.389453 0.000000 11 C 4.999060 6.117907 2.774257 2.405268 1.393235 12 C 3.697788 4.733619 2.402375 2.778780 2.411184 13 H 2.902250 4.229286 3.387722 3.862459 3.389692 14 H 5.337726 6.671874 3.857820 3.388341 2.150714 15 H 7.088004 8.043479 3.391944 2.149435 1.083407 16 H 7.184463 7.606225 2.146601 1.083514 2.149066 17 H 5.609244 5.579189 1.084514 2.146377 3.389063 18 H 3.066184 2.509308 4.084483 5.299843 5.778796 19 H 2.522347 3.065297 3.679000 4.612110 4.691107 20 Br 3.052962 2.979116 3.763473 4.911694 5.316363 21 H 3.842111 3.392601 2.555373 3.944076 4.757043 11 12 13 14 15 11 C 0.000000 12 C 1.387662 0.000000 13 H 2.140636 1.083766 0.000000 14 H 1.083582 2.142902 2.459429 0.000000 15 H 2.152016 3.392739 4.282649 2.479423 0.000000 16 H 3.390022 3.862277 4.945964 4.287459 2.479674 17 H 3.858752 3.386529 4.286294 4.942307 4.285009 18 H 5.215649 3.977421 3.916120 5.956245 6.816943 19 H 3.864669 2.686871 2.450203 4.433094 5.675973 20 Br 4.729810 3.531793 3.482114 5.450115 6.339997 21 H 4.539024 3.406715 3.784240 5.500788 5.818423 16 17 18 19 20 16 H 0.000000 17 H 2.466912 0.000000 18 H 6.082905 4.099553 0.000000 19 H 5.559252 4.149425 1.744033 0.000000 20 Br 5.728577 3.890980 3.692660 3.770789 0.000000 21 H 4.607881 2.287413 2.235302 2.876841 2.465319 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863952 0.175654 0.352092 2 6 0 -0.568106 0.267537 0.790097 3 6 0 -1.177356 1.694637 0.789479 4 6 0 -2.413214 1.985241 -0.063367 5 1 0 -2.694762 3.033952 0.059486 6 1 0 -2.226495 1.807357 -1.123152 7 1 0 -3.263276 1.369147 0.229971 8 6 0 1.784278 -0.514939 1.141780 9 6 0 3.123108 -0.595730 0.771832 10 6 0 3.558015 0.009133 -0.401018 11 6 0 2.646936 0.696351 -1.200249 12 6 0 1.313381 0.780451 -0.825865 13 1 0 0.612412 1.308404 -1.461834 14 1 0 2.978223 1.166228 -2.118733 15 1 0 4.599287 -0.053808 -0.693531 16 1 0 3.823797 -1.132583 1.400185 17 1 0 1.449237 -0.995236 2.054597 18 1 0 -1.414227 1.929980 1.830941 19 1 0 -0.384396 2.386694 0.499584 20 35 0 -1.645645 -1.075250 -0.302315 21 1 0 -0.668189 -0.176404 1.774812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6038852 0.5654517 0.4958440 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.2291705861 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.95D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272947/Gau-74209.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000161 -0.000013 0.000083 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.82748494 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0015 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 -0.000000714 -0.000005690 -0.000005714 2 6 -0.000025225 0.000008800 -0.000002766 3 6 0.000007874 -0.000002901 0.000012758 4 6 0.000006190 0.000001024 -0.000004215 5 1 0.000002467 0.000001011 0.000001157 6 1 0.000001116 -0.000003043 -0.000000674 7 1 0.000002360 0.000000928 -0.000000467 8 6 0.000001001 0.000004411 0.000014716 9 6 0.000004040 0.000002329 -0.000009948 10 6 -0.000005737 -0.000006219 0.000000636 11 6 0.000003165 0.000000947 0.000005853 12 6 0.000003772 0.000003122 -0.000003488 13 1 -0.000000629 0.000000370 0.000001734 14 1 0.000000830 -0.000000850 -0.000000588 15 1 -0.000000146 -0.000000043 0.000000231 16 1 -0.000001118 0.000000206 0.000000772 17 1 -0.000001180 0.000000842 -0.000000568 18 1 -0.000002112 0.000002976 -0.000003348 19 1 0.000005007 0.000002552 -0.000001560 20 35 0.000003192 -0.000009857 -0.000002722 21 1 -0.000004155 -0.000000916 -0.000001799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025225 RMS 0.000005373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021234 RMS 0.000004291 Search for a saddle point. Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00674 0.00263 0.00307 0.01567 0.02128 Eigenvalues --- 0.02172 0.02185 0.02197 0.02202 0.02211 Eigenvalues --- 0.02216 0.02225 0.03270 0.04471 0.04892 Eigenvalues --- 0.05356 0.05458 0.05679 0.09490 0.11195 Eigenvalues --- 0.12910 0.13173 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16019 Eigenvalues --- 0.19722 0.22000 0.22002 0.23122 0.23463 Eigenvalues --- 0.24233 0.24999 0.29172 0.29698 0.32519 Eigenvalues --- 0.34389 0.34498 0.34621 0.34744 0.34847 Eigenvalues --- 0.35428 0.35455 0.35545 0.35565 0.35573 Eigenvalues --- 0.35586 0.42425 0.42537 0.46359 0.46589 Eigenvalues --- 0.47174 0.47515 Eigenvectors required to have negative eigenvalues: D15 D16 D17 D21 D22 1 0.34629 0.34039 0.33898 0.33210 0.32620 D23 D18 D19 D20 D4 1 0.32479 0.32356 0.31766 0.31625 -0.04394 RFO step: Lambda0=5.479493830D-09 Lambda=-1.05156367D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025575 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83527 -0.00000 0.00000 -0.00000 -0.00000 2.83527 R2 2.63718 -0.00001 0.00000 -0.00002 -0.00002 2.63716 R3 2.64247 0.00000 0.00000 0.00000 0.00000 2.64248 R4 2.93230 0.00002 0.00000 0.00006 0.00006 2.93236 R5 3.85316 -0.00001 0.00000 -0.00013 -0.00013 3.85302 R6 2.04995 0.00000 0.00000 0.00001 0.00001 2.04996 R7 2.89020 0.00000 0.00000 -0.00000 -0.00000 2.89019 R8 2.06676 -0.00000 0.00000 -0.00001 -0.00001 2.06675 R9 2.06298 0.00000 0.00000 0.00001 0.00001 2.06299 R10 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R11 2.06115 -0.00000 0.00000 -0.00001 -0.00001 2.06114 R12 2.05991 -0.00000 0.00000 0.00000 0.00000 2.05991 R13 2.62927 0.00001 0.00000 0.00002 0.00002 2.62929 R14 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R15 2.62569 -0.00000 0.00000 -0.00001 -0.00001 2.62568 R16 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R17 2.63283 0.00000 0.00000 0.00001 0.00001 2.63285 R18 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R19 2.62230 -0.00000 0.00000 -0.00001 -0.00001 2.62229 R20 2.04767 0.00000 0.00000 0.00000 0.00000 2.04767 R21 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A1 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A2 2.12493 -0.00000 0.00000 -0.00002 -0.00002 2.12491 A3 2.07004 0.00000 0.00000 0.00002 0.00002 2.07006 A4 2.01636 -0.00002 0.00000 -0.00010 -0.00010 2.01625 A5 1.88354 0.00001 0.00000 0.00006 0.00006 1.88360 A6 1.90498 0.00000 0.00000 -0.00001 -0.00001 1.90497 A7 1.98009 0.00001 0.00000 0.00003 0.00003 1.98012 A8 1.91826 0.00001 0.00000 0.00003 0.00003 1.91830 A9 1.73967 -0.00001 0.00000 0.00000 0.00000 1.73967 A10 2.08546 0.00001 0.00000 0.00002 0.00002 2.08548 A11 1.85726 -0.00001 0.00000 -0.00002 -0.00002 1.85724 A12 1.87333 -0.00000 0.00000 0.00000 0.00000 1.87333 A13 1.89136 -0.00000 0.00000 0.00005 0.00005 1.89141 A14 1.89485 -0.00001 0.00000 -0.00006 -0.00006 1.89479 A15 1.84811 0.00000 0.00000 0.00000 0.00000 1.84811 A16 1.90482 0.00000 0.00000 0.00001 0.00001 1.90483 A17 1.95249 -0.00000 0.00000 -0.00003 -0.00003 1.95246 A18 1.95271 0.00000 0.00000 0.00002 0.00002 1.95273 A19 1.88584 -0.00000 0.00000 -0.00001 -0.00001 1.88583 A20 1.88728 -0.00000 0.00000 -0.00000 -0.00000 1.88728 A21 1.87842 0.00000 0.00000 0.00000 0.00000 1.87842 A22 2.10931 -0.00000 0.00000 -0.00001 -0.00001 2.10930 A23 2.08484 0.00000 0.00000 0.00001 0.00001 2.08485 A24 2.08904 0.00000 0.00000 -0.00000 -0.00000 2.08903 A25 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A26 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A27 2.09762 0.00000 0.00000 0.00000 0.00000 2.09763 A28 2.08779 0.00000 0.00000 0.00000 0.00000 2.08779 A29 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A30 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A31 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A32 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A33 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A34 2.10590 -0.00000 0.00000 -0.00001 -0.00001 2.10589 A35 2.09111 -0.00000 0.00000 -0.00001 -0.00001 2.09109 A36 2.08607 0.00000 0.00000 0.00002 0.00002 2.08609 D1 2.26396 -0.00000 0.00000 -0.00034 -0.00034 2.26362 D2 -1.78232 0.00000 0.00000 -0.00033 -0.00033 -1.78265 D3 0.09239 -0.00000 0.00000 -0.00030 -0.00030 0.09209 D4 -0.86333 -0.00000 0.00000 -0.00027 -0.00027 -0.86360 D5 1.37358 0.00000 0.00000 -0.00025 -0.00025 1.37332 D6 -3.03490 0.00000 0.00000 -0.00023 -0.00023 -3.03513 D7 -3.12153 0.00000 0.00000 0.00010 0.00010 -3.12143 D8 0.02145 0.00000 0.00000 0.00008 0.00008 0.02153 D9 0.00621 0.00000 0.00000 0.00002 0.00002 0.00623 D10 -3.13399 0.00000 0.00000 0.00001 0.00001 -3.13399 D11 3.12630 -0.00000 0.00000 -0.00010 -0.00010 3.12619 D12 -0.03098 -0.00000 0.00000 -0.00011 -0.00011 -0.03108 D13 -0.00113 -0.00000 0.00000 -0.00003 -0.00003 -0.00116 D14 3.12478 -0.00000 0.00000 -0.00003 -0.00003 3.12474 D15 2.11695 -0.00000 0.00000 0.00026 0.00026 2.11721 D16 -2.02030 0.00000 0.00000 0.00033 0.00033 -2.01997 D17 -0.04787 0.00000 0.00000 0.00033 0.00033 -0.04755 D18 -0.07114 -0.00000 0.00000 0.00024 0.00024 -0.07090 D19 2.07479 0.00000 0.00000 0.00031 0.00031 2.07510 D20 -2.23597 0.00000 0.00000 0.00031 0.00031 -2.23566 D21 -2.00159 -0.00001 0.00000 0.00020 0.00020 -2.00139 D22 0.14434 -0.00000 0.00000 0.00027 0.00027 0.14461 D23 2.11677 -0.00000 0.00000 0.00027 0.00027 2.11704 D24 -3.13852 0.00000 0.00000 0.00013 0.00013 -3.13838 D25 -1.05252 0.00000 0.00000 0.00012 0.00012 -1.05241 D26 1.05673 0.00000 0.00000 0.00012 0.00012 1.05685 D27 1.01552 -0.00000 0.00000 0.00010 0.00010 1.01562 D28 3.10151 -0.00000 0.00000 0.00008 0.00008 3.10159 D29 -1.07242 -0.00000 0.00000 0.00008 0.00008 -1.07234 D30 -0.98413 0.00000 0.00000 0.00010 0.00010 -0.98403 D31 1.10186 0.00000 0.00000 0.00008 0.00008 1.10194 D32 -3.07207 0.00000 0.00000 0.00008 0.00008 -3.07199 D33 -0.00643 -0.00000 0.00000 -0.00001 -0.00001 -0.00644 D34 3.13675 -0.00000 0.00000 0.00000 0.00000 3.13675 D35 3.13376 0.00000 0.00000 0.00001 0.00001 3.13377 D36 -0.00624 0.00000 0.00000 0.00002 0.00002 -0.00622 D37 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D38 -3.13892 0.00000 0.00000 0.00001 0.00001 -3.13891 D39 3.14149 -0.00000 0.00000 -0.00001 -0.00001 3.14148 D40 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D41 0.00354 -0.00000 0.00000 -0.00001 -0.00001 0.00353 D42 -3.13628 -0.00000 0.00000 0.00001 0.00001 -3.13628 D43 -3.13924 -0.00000 0.00000 -0.00001 -0.00001 -3.13925 D44 0.00413 -0.00000 0.00000 -0.00000 -0.00000 0.00413 D45 -0.00371 0.00000 0.00000 0.00002 0.00002 -0.00370 D46 -3.12967 0.00000 0.00000 0.00002 0.00002 -3.12965 D47 3.13611 0.00000 0.00000 0.00001 0.00001 3.13612 D48 0.01015 0.00000 0.00000 0.00001 0.00001 0.01016 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000724 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-2.518069D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5004 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3983 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5517 -DE/DX = 0.0 ! ! R5 R(2,20) 2.039 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0848 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5294 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0937 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0917 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0907 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0901 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3914 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3895 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3932 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3877 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6411 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.7496 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6044 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.5287 -DE/DX = 0.0 ! ! A5 A(1,2,20) 107.9189 -DE/DX = 0.0 ! ! A6 A(1,2,21) 109.1475 -DE/DX = 0.0 ! ! A7 A(3,2,20) 113.4508 -DE/DX = 0.0 ! ! A8 A(3,2,21) 109.9083 -DE/DX = 0.0 ! ! A9 A(20,2,21) 99.6757 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.4879 -DE/DX = 0.0 ! ! A11 A(2,3,18) 106.4131 -DE/DX = 0.0 ! ! A12 A(2,3,19) 107.334 -DE/DX = 0.0 ! ! A13 A(4,3,18) 108.3671 -DE/DX = 0.0 ! ! A14 A(4,3,19) 108.567 -DE/DX = 0.0 ! ! A15 A(18,3,19) 105.889 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.1382 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.8695 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.882 -DE/DX = 0.0 ! ! A19 A(5,4,6) 108.0505 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.1334 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.6256 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8545 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4526 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6929 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0234 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7915 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.185 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6213 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2282 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1504 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2358 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0139 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7502 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6593 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8115 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5231 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 129.7152 -DE/DX = 0.0 ! ! D2 D(8,1,2,20) -102.1194 -DE/DX = 0.0 ! ! D3 D(8,1,2,21) 5.2935 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -49.4653 -DE/DX = 0.0 ! ! D5 D(12,1,2,20) 78.7001 -DE/DX = 0.0 ! ! D6 D(12,1,2,21) -173.887 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -178.8506 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.2291 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.3556 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5646 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 179.1237 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -1.7748 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.065 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 179.0365 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 121.2922 -DE/DX = 0.0 ! ! D16 D(1,2,3,18) -115.7549 -DE/DX = 0.0 ! ! D17 D(1,2,3,19) -2.743 -DE/DX = 0.0 ! ! D18 D(20,2,3,4) -4.0763 -DE/DX = 0.0 ! ! D19 D(20,2,3,18) 118.8767 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) -128.1114 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) -114.6828 -DE/DX = 0.0 ! ! D22 D(21,2,3,18) 8.2702 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 121.282 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -179.8237 -DE/DX = 0.0 ! ! D25 D(2,3,4,6) -60.3051 -DE/DX = 0.0 ! ! D26 D(2,3,4,7) 60.5464 -DE/DX = 0.0 ! ! D27 D(18,3,4,5) 58.185 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) 177.7036 -DE/DX = 0.0 ! ! D29 D(18,3,4,7) -61.4449 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) -56.3867 -DE/DX = 0.0 ! ! D31 D(19,3,4,6) 63.1319 -DE/DX = 0.0 ! ! D32 D(19,3,4,7) -176.0165 -DE/DX = 0.0 ! ! D33 D(1,8,9,10) -0.3687 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7226 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5514 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.3574 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0855 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8466 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.9939 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0618 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2026 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.6957 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.8653 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2365 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.2128 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.3169 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.6857 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.5816 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001241 0.002555 -0.002730 2 6 0 0.002694 0.007338 1.497622 3 6 0 1.403552 0.006267 2.165002 4 6 0 1.788409 1.146048 3.109421 5 1 0 2.803537 0.978791 3.477791 6 1 0 1.766145 2.114338 2.607854 7 1 0 1.120806 1.204241 3.969156 8 6 0 -0.776578 -0.930878 -0.689189 9 6 0 -0.778484 -0.973375 -2.079889 10 6 0 -0.005274 -0.074245 -2.803969 11 6 0 0.770732 0.865863 -2.129347 12 6 0 0.775386 0.902153 -0.742168 13 1 0 1.374645 1.645452 -0.229386 14 1 0 1.372307 1.573279 -2.687754 15 1 0 -0.006184 -0.102760 -3.887000 16 1 0 -1.385476 -1.708240 -2.595192 17 1 0 -1.387734 -1.630461 -0.129507 18 1 0 1.484322 -0.937073 2.712472 19 1 0 2.144757 -0.047848 1.365342 20 35 0 -1.192059 1.537432 2.121247 21 1 0 -0.578175 -0.835531 1.856685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500360 0.000000 3 C 2.581773 1.551708 0.000000 4 C 3.766567 2.661453 1.529426 0.000000 5 H 4.573831 3.565040 2.151552 1.092775 0.000000 6 H 3.793371 2.963414 2.184389 1.090711 1.767044 7 H 4.298064 2.965001 2.184046 1.090057 1.767442 8 C 1.395538 2.503929 3.711821 5.032119 5.816166 9 C 2.423840 3.790861 4.872379 6.165212 6.894175 10 C 2.802299 4.302372 5.165457 6.298777 6.961237 11 C 2.420727 3.805503 4.425019 5.344049 5.965320 12 C 1.398337 2.532668 3.106258 3.990042 4.682662 13 H 2.153305 2.747403 2.901871 3.401211 4.028565 14 H 3.399464 4.673905 5.099583 5.827770 6.357341 15 H 3.885705 5.385755 6.214980 7.330075 7.956409 16 H 3.401568 4.649877 5.777340 7.124824 7.851694 17 H 2.147572 2.695037 3.966727 5.318603 6.114536 18 H 3.233381 2.136116 1.093681 2.142296 2.448791 19 H 2.543388 2.146853 1.091682 2.143405 2.439348 20 Br 2.879425 2.039002 3.013897 3.164310 4.256417 21 H 2.120267 1.084787 2.175069 3.331174 4.166020 6 7 8 9 10 6 H 0.000000 7 H 1.760081 0.000000 8 C 5.158418 5.464337 0.000000 9 C 6.163120 6.703750 1.391350 0.000000 10 C 6.100463 6.984111 2.408531 1.389453 0.000000 11 C 4.999060 6.117907 2.774257 2.405268 1.393235 12 C 3.697788 4.733619 2.402375 2.778780 2.411184 13 H 2.902250 4.229286 3.387722 3.862459 3.389692 14 H 5.337726 6.671874 3.857820 3.388341 2.150714 15 H 7.088004 8.043479 3.391944 2.149435 1.083407 16 H 7.184463 7.606225 2.146601 1.083514 2.149066 17 H 5.609244 5.579189 1.084514 2.146377 3.389063 18 H 3.066184 2.509308 4.084483 5.299843 5.778796 19 H 2.522347 3.065297 3.679000 4.612110 4.691107 20 Br 3.052962 2.979116 3.763473 4.911694 5.316363 21 H 3.842111 3.392601 2.555373 3.944076 4.757043 11 12 13 14 15 11 C 0.000000 12 C 1.387662 0.000000 13 H 2.140636 1.083766 0.000000 14 H 1.083582 2.142902 2.459429 0.000000 15 H 2.152016 3.392739 4.282649 2.479423 0.000000 16 H 3.390022 3.862277 4.945964 4.287459 2.479674 17 H 3.858752 3.386529 4.286294 4.942307 4.285009 18 H 5.215649 3.977421 3.916120 5.956245 6.816943 19 H 3.864669 2.686871 2.450203 4.433094 5.675973 20 Br 4.729810 3.531793 3.482114 5.450115 6.339997 21 H 4.539024 3.406715 3.784240 5.500788 5.818423 16 17 18 19 20 16 H 0.000000 17 H 2.466912 0.000000 18 H 6.082905 4.099553 0.000000 19 H 5.559252 4.149425 1.744033 0.000000 20 Br 5.728577 3.890980 3.692660 3.770789 0.000000 21 H 4.607881 2.287413 2.235302 2.876841 2.465319 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863952 0.175654 0.352092 2 6 0 -0.568106 0.267537 0.790097 3 6 0 -1.177356 1.694637 0.789479 4 6 0 -2.413214 1.985241 -0.063367 5 1 0 -2.694762 3.033952 0.059486 6 1 0 -2.226495 1.807357 -1.123152 7 1 0 -3.263276 1.369147 0.229971 8 6 0 1.784278 -0.514939 1.141780 9 6 0 3.123108 -0.595730 0.771832 10 6 0 3.558015 0.009133 -0.401018 11 6 0 2.646936 0.696351 -1.200249 12 6 0 1.313381 0.780451 -0.825865 13 1 0 0.612412 1.308404 -1.461834 14 1 0 2.978223 1.166228 -2.118733 15 1 0 4.599287 -0.053808 -0.693531 16 1 0 3.823797 -1.132583 1.400185 17 1 0 1.449237 -0.995236 2.054597 18 1 0 -1.414227 1.929980 1.830941 19 1 0 -0.384396 2.386694 0.499584 20 35 0 -1.645645 -1.075250 -0.302315 21 1 0 -0.668189 -0.176404 1.774812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6038852 0.5654517 0.4958440 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.79692 -62.45131 -56.27105 -56.26724 -56.26721 Alpha occ. eigenvalues -- -10.24007 -10.19487 -10.18636 -10.18422 -10.18350 Alpha occ. eigenvalues -- -10.18313 -10.18284 -10.18244 -10.16499 -8.66955 Alpha occ. eigenvalues -- -6.50030 -6.48817 -6.48809 -2.61056 -2.60719 Alpha occ. eigenvalues -- -2.60713 -2.59749 -2.59748 -0.87758 -0.82715 Alpha occ. eigenvalues -- -0.76374 -0.75892 -0.75068 -0.68446 -0.62465 Alpha occ. eigenvalues -- -0.61580 -0.57602 -0.52746 -0.48899 -0.47061 Alpha occ. eigenvalues -- -0.45632 -0.44339 -0.43285 -0.41933 -0.41625 Alpha occ. eigenvalues -- -0.38004 -0.37703 -0.36158 -0.35142 -0.34825 Alpha occ. eigenvalues -- -0.34233 -0.27980 -0.27501 -0.26571 -0.25427 Alpha virt. eigenvalues -- -0.05250 -0.02350 -0.00517 0.00182 0.00908 Alpha virt. eigenvalues -- 0.01524 0.02533 0.03188 0.03384 0.04325 Alpha virt. eigenvalues -- 0.05366 0.05427 0.05970 0.06242 0.07062 Alpha virt. eigenvalues -- 0.08496 0.08574 0.09053 0.09449 0.09713 Alpha virt. eigenvalues -- 0.09809 0.11412 0.11862 0.12271 0.12361 Alpha virt. eigenvalues -- 0.13452 0.14004 0.14476 0.15268 0.15471 Alpha virt. eigenvalues -- 0.15780 0.16155 0.16564 0.17766 0.18443 Alpha virt. eigenvalues -- 0.18523 0.18675 0.19706 0.19984 0.20506 Alpha virt. eigenvalues -- 0.21095 0.21202 0.21777 0.22170 0.22616 Alpha virt. eigenvalues -- 0.22728 0.23241 0.23891 0.24677 0.24773 Alpha virt. eigenvalues -- 0.25594 0.26851 0.28170 0.28433 0.29293 Alpha virt. eigenvalues -- 0.30085 0.31157 0.31531 0.32061 0.33762 Alpha virt. eigenvalues -- 0.34311 0.35029 0.35540 0.38119 0.39346 Alpha virt. eigenvalues -- 0.39831 0.40426 0.42440 0.43526 0.44016 Alpha virt. eigenvalues -- 0.45992 0.47552 0.48121 0.49604 0.50574 Alpha virt. eigenvalues -- 0.51314 0.51597 0.52337 0.53167 0.53350 Alpha virt. eigenvalues -- 0.54250 0.55410 0.56021 0.57077 0.57844 Alpha virt. eigenvalues -- 0.58561 0.60133 0.60462 0.61594 0.61732 Alpha virt. eigenvalues -- 0.62543 0.62976 0.63698 0.64107 0.65362 Alpha virt. eigenvalues -- 0.66015 0.67136 0.67630 0.68591 0.68803 Alpha virt. eigenvalues -- 0.69384 0.70853 0.71922 0.73423 0.74450 Alpha virt. eigenvalues -- 0.75215 0.76802 0.77302 0.77685 0.78472 Alpha virt. eigenvalues -- 0.79862 0.80321 0.80959 0.81354 0.82341 Alpha virt. eigenvalues -- 0.83371 0.84529 0.86876 0.87215 0.88002 Alpha virt. eigenvalues -- 0.90160 0.93693 0.95773 0.96426 0.98109 Alpha virt. eigenvalues -- 1.00021 1.02049 1.04130 1.06612 1.08415 Alpha virt. eigenvalues -- 1.09234 1.12954 1.14402 1.16397 1.17876 Alpha virt. eigenvalues -- 1.19711 1.20763 1.22480 1.23982 1.24983 Alpha virt. eigenvalues -- 1.25782 1.28202 1.29962 1.31618 1.32222 Alpha virt. eigenvalues -- 1.33587 1.33913 1.34489 1.35837 1.35977 Alpha virt. eigenvalues -- 1.39616 1.41406 1.44033 1.44614 1.47170 Alpha virt. eigenvalues -- 1.48002 1.49583 1.52392 1.55360 1.57162 Alpha virt. eigenvalues -- 1.59423 1.61537 1.62906 1.67254 1.68546 Alpha virt. eigenvalues -- 1.73196 1.75523 1.77141 1.77804 1.81605 Alpha virt. eigenvalues -- 1.83442 1.88097 1.90411 1.91447 1.92554 Alpha virt. eigenvalues -- 1.95834 1.96417 1.98774 2.00149 2.04353 Alpha virt. eigenvalues -- 2.05774 2.08639 2.10946 2.11553 2.14167 Alpha virt. eigenvalues -- 2.14650 2.17584 2.19049 2.21931 2.25093 Alpha virt. eigenvalues -- 2.26783 2.32382 2.33039 2.33572 2.35472 Alpha virt. eigenvalues -- 2.38296 2.39069 2.42719 2.44442 2.47290 Alpha virt. eigenvalues -- 2.52718 2.59124 2.65385 2.66403 2.66485 Alpha virt. eigenvalues -- 2.68541 2.71350 2.72925 2.74654 2.76528 Alpha virt. eigenvalues -- 2.77161 2.80135 2.82245 2.83832 2.83960 Alpha virt. eigenvalues -- 2.84675 2.87120 2.89192 2.90692 2.91515 Alpha virt. eigenvalues -- 2.96076 2.97310 3.04268 3.07551 3.10518 Alpha virt. eigenvalues -- 3.11391 3.12100 3.16361 3.17109 3.22083 Alpha virt. eigenvalues -- 3.24453 3.25304 3.25786 3.27325 3.29228 Alpha virt. eigenvalues -- 3.29482 3.30718 3.31399 3.32413 3.34901 Alpha virt. eigenvalues -- 3.36387 3.40903 3.41885 3.43576 3.45137 Alpha virt. eigenvalues -- 3.45687 3.47947 3.49906 3.51238 3.53894 Alpha virt. eigenvalues -- 3.54663 3.55462 3.57295 3.58484 3.59933 Alpha virt. eigenvalues -- 3.60642 3.62347 3.65098 3.66075 3.67257 Alpha virt. eigenvalues -- 3.67631 3.69873 3.74530 3.75355 3.77306 Alpha virt. eigenvalues -- 3.79017 3.83880 3.85454 3.87972 3.88937 Alpha virt. eigenvalues -- 3.93174 3.94520 3.95678 3.96577 3.99138 Alpha virt. eigenvalues -- 4.08875 4.12488 4.22425 4.23972 4.24793 Alpha virt. eigenvalues -- 4.27756 4.36822 4.51810 4.54136 4.58890 Alpha virt. eigenvalues -- 4.67343 4.82536 4.90768 5.29456 6.26184 Alpha virt. eigenvalues -- 6.28195 6.35301 6.39704 6.43504 6.94837 Alpha virt. eigenvalues -- 7.63903 7.67289 7.79660 23.64847 23.86787 Alpha virt. eigenvalues -- 23.93426 24.00032 24.01582 24.03991 24.09214 Alpha virt. eigenvalues -- 24.10814 24.14737 48.14867 289.84627 289.87819 Alpha virt. eigenvalues -- 290.027641020.99102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.355154 -2.908988 -0.163761 0.133557 -0.012912 0.019009 2 C -2.908988 7.905401 -0.154544 -0.078091 0.029635 -0.025557 3 C -0.163761 -0.154544 5.547048 0.086855 -0.036549 -0.049453 4 C 0.133557 -0.078091 0.086855 5.259225 0.385014 0.435249 5 H -0.012912 0.029635 -0.036549 0.385014 0.575786 -0.028909 6 H 0.019009 -0.025557 -0.049453 0.435249 -0.028909 0.558061 7 H -0.005028 -0.018131 -0.028166 0.431241 -0.029000 -0.031240 8 C -2.493077 0.568849 0.246177 0.046604 -0.003057 -0.001426 9 C 0.397353 -0.259682 -0.032339 -0.002626 -0.000156 0.000217 10 C -0.874015 0.101950 0.032948 -0.000130 0.000149 -0.000296 11 C 0.321635 -0.379616 -0.110653 0.004821 -0.000149 0.006821 12 C -0.484767 0.718243 0.007113 -0.070446 0.009003 -0.006875 13 H -0.058956 -0.003565 0.011460 -0.002043 0.000092 0.000829 14 H 0.035022 0.001668 -0.000531 0.000100 -0.000000 -0.000003 15 H -0.003975 0.001995 -0.000294 -0.000003 -0.000000 -0.000000 16 H 0.017832 0.002988 0.000225 0.000003 0.000000 -0.000000 17 H -0.099249 0.002055 0.000728 -0.000186 -0.000001 -0.000003 18 H 0.016654 -0.028686 0.402565 -0.036184 -0.005928 0.008040 19 H -0.086803 -0.050334 0.475232 -0.050423 -0.006028 -0.006504 20 Br -0.313211 0.408506 -0.118142 -0.067273 0.005222 -0.004044 21 H -0.263011 0.515319 -0.030649 0.004232 -0.000190 -0.000346 7 8 9 10 11 12 1 C -0.005028 -2.493077 0.397353 -0.874015 0.321635 -0.484767 2 C -0.018131 0.568849 -0.259682 0.101950 -0.379616 0.718243 3 C -0.028166 0.246177 -0.032339 0.032948 -0.110653 0.007113 4 C 0.431241 0.046604 -0.002626 -0.000130 0.004821 -0.070446 5 H -0.029000 -0.003057 -0.000156 0.000149 -0.000149 0.009003 6 H -0.031240 -0.001426 0.000217 -0.000296 0.006821 -0.006875 7 H 0.545467 -0.001440 0.000062 0.000031 0.000060 0.003272 8 C -0.001440 11.630876 -0.278478 0.545757 -1.325490 -3.221952 9 C 0.000062 -0.278478 5.728449 0.216222 0.448397 -0.367564 10 C 0.000031 0.545757 0.216222 5.322210 0.240824 0.157481 11 C 0.000060 -1.325490 0.448397 0.240824 6.353834 0.365697 12 C 0.003272 -3.221952 -0.367564 0.157481 0.365697 9.162354 13 H -0.000067 0.042138 -0.013280 0.027255 -0.075400 0.411192 14 H 0.000000 -0.005474 0.024270 -0.076394 0.427181 -0.070445 15 H 0.000000 0.026929 -0.072689 0.429719 -0.079244 0.034176 16 H -0.000000 -0.037684 0.406344 -0.066385 0.020812 -0.007864 17 H 0.000005 0.433906 -0.021876 0.024927 -0.004634 -0.007521 18 H -0.006751 0.012117 -0.000034 -0.000568 0.000405 -0.019505 19 H 0.007154 -0.032942 0.001231 0.002773 -0.000772 0.082136 20 Br -0.003365 -0.035275 -0.015981 0.010611 0.035028 0.203870 21 H 0.000234 0.192661 0.015582 0.002410 -0.008746 -0.098774 13 14 15 16 17 18 1 C -0.058956 0.035022 -0.003975 0.017832 -0.099249 0.016654 2 C -0.003565 0.001668 0.001995 0.002988 0.002055 -0.028686 3 C 0.011460 -0.000531 -0.000294 0.000225 0.000728 0.402565 4 C -0.002043 0.000100 -0.000003 0.000003 -0.000186 -0.036184 5 H 0.000092 -0.000000 -0.000000 0.000000 -0.000001 -0.005928 6 H 0.000829 -0.000003 -0.000000 -0.000000 -0.000003 0.008040 7 H -0.000067 0.000000 0.000000 -0.000000 0.000005 -0.006751 8 C 0.042138 -0.005474 0.026929 -0.037684 0.433906 0.012117 9 C -0.013280 0.024270 -0.072689 0.406344 -0.021876 -0.000034 10 C 0.027255 -0.076394 0.429719 -0.066385 0.024927 -0.000568 11 C -0.075400 0.427181 -0.079244 0.020812 -0.004634 0.000405 12 C 0.411192 -0.070445 0.034176 -0.007864 -0.007521 -0.019505 13 H 0.573723 -0.005933 -0.000429 0.000101 -0.000423 -0.000017 14 H -0.005933 0.589691 -0.005523 -0.000416 0.000103 -0.000002 15 H -0.000429 -0.005523 0.589528 -0.005694 -0.000421 -0.000000 16 H 0.000101 -0.000416 -0.005694 0.589573 -0.006230 -0.000002 17 H -0.000423 0.000103 -0.000421 -0.006230 0.588176 -0.000202 18 H -0.000017 -0.000002 -0.000000 -0.000002 -0.000202 0.601055 19 H -0.000877 0.000104 0.000000 0.000003 0.000213 -0.040137 20 Br -0.000326 0.000207 -0.000175 0.000073 0.000814 0.006095 21 H -0.000242 0.000027 -0.000005 -0.000094 0.008432 -0.017874 19 20 21 1 C -0.086803 -0.313211 -0.263011 2 C -0.050334 0.408506 0.515319 3 C 0.475232 -0.118142 -0.030649 4 C -0.050423 -0.067273 0.004232 5 H -0.006028 0.005222 -0.000190 6 H -0.006504 -0.004044 -0.000346 7 H 0.007154 -0.003365 0.000234 8 C -0.032942 -0.035275 0.192661 9 C 0.001231 -0.015981 0.015582 10 C 0.002773 0.010611 0.002410 11 C -0.000772 0.035028 -0.008746 12 C 0.082136 0.203870 -0.098774 13 H -0.000877 -0.000326 -0.000242 14 H 0.000104 0.000207 0.000027 15 H 0.000000 -0.000175 -0.000005 16 H 0.000003 0.000073 -0.000094 17 H 0.000213 0.000814 0.008432 18 H -0.040137 0.006095 -0.017874 19 H 0.575919 0.008414 0.004571 20 Br 0.008414 35.019489 -0.037123 21 H 0.004571 -0.037123 0.588396 Mulliken charges: 1 1 C 1.471536 2 C -0.349417 3 C -0.085269 4 C -0.479496 5 H 0.117978 6 H 0.126431 7 H 0.135663 8 C -0.309719 9 C -0.173420 10 C -0.097480 11 C -0.240811 12 C -0.798820 13 H 0.094767 14 H 0.086348 15 H 0.086103 16 H 0.086413 17 H 0.081386 18 H 0.108960 19 H 0.117069 20 Br -0.103414 21 H 0.125190 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.471536 2 C -0.224227 3 C 0.140760 4 C -0.099424 8 C -0.228333 9 C -0.087007 10 C -0.011377 11 C -0.154463 12 C -0.704052 20 Br -0.103414 Electronic spatial extent (au): = 2311.7418 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3223 Y= 1.6782 Z= 0.9487 Tot= 2.3377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.0622 YY= -75.0113 ZZ= -70.2948 XY= -3.6705 XZ= -1.7708 YZ= -2.8216 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0606 YY= -2.8885 ZZ= 1.8280 XY= -3.6705 XZ= -1.7708 YZ= -2.8216 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.4847 YYY= -30.3329 ZZZ= -6.5822 XYY= -24.0185 XXY= -14.5308 XXZ= -6.7869 XZZ= -15.8556 YZZ= -10.7720 YYZ= -3.9003 XYZ= -10.0409 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1918.8116 YYYY= -619.7288 ZZZZ= -348.7584 XXXY= 26.2336 XXXZ= -3.2950 YYYX= 49.2825 YYYZ= 13.1784 ZZZX= 7.4735 ZZZY= -4.3116 XXYY= -451.9510 XXZZ= -385.7828 YYZZ= -157.5095 XXYZ= -14.2307 YYXZ= 8.7337 ZZXY= 18.9436 N-N= 7.462291705861D+02 E-N=-8.456556001466D+03 KE= 2.919402858879D+03 B after Tr= -0.001503 -0.005527 0.004077 Rot= 0.999997 -0.001249 -0.000297 -0.002146 Ang= -0.29 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 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,1,B7,2,A6,3,D5,0 C,8,B8,1,A7,2,D6,0 C,9,B9,8,A8,1,D7,0 C,10,B10,9,A9,8,D8,0 C,1,B11,8,A10,9,D9,0 H,12,B12,1,A11,8,D10,0 H,11,B13,12,A12,1,D11,0 H,10,B14,9,A13,8,D12,0 H,9,B15,10,A14,11,D13,0 H,8,B16,9,A15,10,D14,0 H,3,B17,4,A16,5,D15,0 H,3,B18,4,A17,5,D16,0 Br,2,B19,1,A18,8,D17,0 H,2,B20,1,A19,8,D18,0 Variables: B1=1.50036046 B2=1.55170842 B3=1.52942586 B4=1.09277528 B5=1.09071129 B6=1.09005665 B7=1.39553786 B8=1.39135043 B9=1.38945336 B10=1.39323478 B11=1.39833721 B12=1.08376629 B13=1.08358157 B14=1.08340727 B15=1.08351404 B16=1.08451432 B17=1.09368124 B18=1.0916815 B19=2.03900225 B20=1.0847868 A1=115.5287248 A2=119.48790411 A3=109.1381867 A4=111.86950506 A5=111.88204278 A6=119.64110653 A7=120.85447649 A8=120.0234463 A9=119.62128626 A10=118.60438582 A11=119.8115095 A12=119.7502343 A13=120.22823208 A14=120.18497658 A15=119.6928896 A16=108.36709406 A17=108.56695401 A18=107.91892038 A19=109.1474514 D1=121.29216281 D2=-179.82372835 D3=-60.30512704 D4=60.54642709 D5=129.71521933 D6=-178.85060726 D7=-0.36867311 D8=0.08553518 D9=0.35563233 D10=179.03649275 D11=179.68569706 D12=-179.84658272 D13=179.99394027 D14=179.55141095 D15=58.18499031 D16=-56.3866817 D17=-102.11942072 D18=5.29346972 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FTS\RB3LYP\6-311+G(2d,p)\C9H11Br1\ESSELMAN\10-Aug -2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq\\C 9H11Br 1-bromo-1-phenylpropane\\0,1\C,0.0012405241,0.0025552057,-0.002 7298529\C,0.0026942547,0.0073383645,1.4976222753\C,1.4035519881,0.0062 673474,2.1650018381\C,1.7884086278,1.1460484678,3.1094211506\H,2.80353 72162,0.9787908464,3.4777914052\H,1.7661446696,2.11433845,2.6078536674 \H,1.1208063937,1.2042408061,3.9691562293\C,-0.7765781782,-0.930878016 7,-0.6891891831\C,-0.7784841755,-0.9733752704,-2.0798891393\C,-0.00527 40046,-0.0742449836,-2.8039688376\C,0.7707324573,0.8658625482,-2.12934 67642\C,0.7753863474,0.9021534317,-0.7421676334\H,1.3746451944,1.64545 21361,-0.2293857699\H,1.3723070785,1.5732791535,-2.6877540926\H,-0.006 1837353,-0.102760072,-3.8870004029\H,-1.3854763826,-1.7082400118,-2.59 51919101\H,-1.3877335622,-1.630461105,-0.1295072115\H,1.4843218851,-0. 9370733048,2.7124717376\H,2.1447569159,-0.047848428,1.3653423823\Br,-1 .19205941,1.5374318645,2.1212469436\H,-0.5781745829,-0.8355305582,1.85 66846367\\Version=ES64L-G16RevC.01\State=1-A\HF=-2923.8274849\RMSD=5.3 02e-09\RMSF=5.373e-06\Dipole=0.6105162,-0.5946151,-0.3458437\Quadrupol e=-1.5836385,-0.2253238,1.8089623,3.1625538,1.5919789,-1.2921119\PG=C0 1 [X(C9H11Br1)]\\@ The archive entry for this job was punched. WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 1 hours 11 minutes 55.7 seconds. Elapsed time: 0 days 0 hours 4 minutes 33.6 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 10 20:58:40 2025. 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-1704971/272947/Gau-74209.chk" ------------------------------- C9H11Br 1-bromo-1-phenylpropane ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0012405241,0.0025552057,-0.0027298529 C,0,0.0026942547,0.0073383645,1.4976222753 C,0,1.4035519881,0.0062673474,2.1650018381 C,0,1.7884086278,1.1460484678,3.1094211506 H,0,2.8035372162,0.9787908464,3.4777914052 H,0,1.7661446696,2.11433845,2.6078536674 H,0,1.1208063937,1.2042408061,3.9691562293 C,0,-0.7765781782,-0.9308780167,-0.6891891831 C,0,-0.7784841755,-0.9733752704,-2.0798891393 C,0,-0.0052740046,-0.0742449836,-2.8039688376 C,0,0.7707324573,0.8658625482,-2.1293467642 C,0,0.7753863474,0.9021534317,-0.7421676334 H,0,1.3746451944,1.6454521361,-0.2293857699 H,0,1.3723070785,1.5732791535,-2.6877540926 H,0,-0.0061837353,-0.102760072,-3.8870004029 H,0,-1.3854763826,-1.7082400118,-2.5951919101 H,0,-1.3877335622,-1.630461105,-0.1295072115 H,0,1.4843218851,-0.9370733048,2.7124717376 H,0,2.1447569159,-0.047848428,1.3653423823 Br,0,-1.19205941,1.5374318645,2.1212469436 H,0,-0.5781745829,-0.8355305582,1.8566846367 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5004 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.3955 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3983 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5517 calculate D2E/DX2 analytically ! ! R5 R(2,20) 2.039 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.0848 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5294 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0937 calculate D2E/DX2 analytically ! ! R9 R(3,19) 1.0917 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0928 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0907 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3914 calculate D2E/DX2 analytically ! ! R14 R(8,17) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3895 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.0835 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3932 calculate D2E/DX2 analytically ! ! R18 R(10,15) 1.0834 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3877 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0836 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0838 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 119.6411 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 121.7496 calculate D2E/DX2 analytically ! ! A3 A(8,1,12) 118.6044 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.5287 calculate D2E/DX2 analytically ! ! A5 A(1,2,20) 107.9189 calculate D2E/DX2 analytically ! ! A6 A(1,2,21) 109.1475 calculate D2E/DX2 analytically ! ! A7 A(3,2,20) 113.4508 calculate D2E/DX2 analytically ! ! A8 A(3,2,21) 109.9083 calculate D2E/DX2 analytically ! ! A9 A(20,2,21) 99.6757 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.4879 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 106.4131 calculate D2E/DX2 analytically ! ! A12 A(2,3,19) 107.334 calculate D2E/DX2 analytically ! ! A13 A(4,3,18) 108.3671 calculate D2E/DX2 analytically ! ! A14 A(4,3,19) 108.567 calculate D2E/DX2 analytically ! ! A15 A(18,3,19) 105.889 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.1382 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 111.8695 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 111.882 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 108.0505 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 108.1334 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 107.6256 calculate D2E/DX2 analytically ! ! A22 A(1,8,9) 120.8545 calculate D2E/DX2 analytically ! ! A23 A(1,8,17) 119.4526 calculate D2E/DX2 analytically ! ! A24 A(9,8,17) 119.6929 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 120.0234 calculate D2E/DX2 analytically ! ! A26 A(8,9,16) 119.7915 calculate D2E/DX2 analytically ! ! A27 A(10,9,16) 120.185 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 119.6213 calculate D2E/DX2 analytically ! ! A29 A(9,10,15) 120.2282 calculate D2E/DX2 analytically ! ! A30 A(11,10,15) 120.1504 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 120.2358 calculate D2E/DX2 analytically ! ! A32 A(10,11,14) 120.0139 calculate D2E/DX2 analytically ! ! A33 A(12,11,14) 119.7502 calculate D2E/DX2 analytically ! ! A34 A(1,12,11) 120.6593 calculate D2E/DX2 analytically ! ! A35 A(1,12,13) 119.8115 calculate D2E/DX2 analytically ! ! A36 A(11,12,13) 119.5231 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 129.7152 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,20) -102.1194 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,21) 5.2935 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -49.4653 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,20) 78.7001 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,21) -173.887 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) -178.8506 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,17) 1.2291 calculate D2E/DX2 analytically ! ! D9 D(12,1,8,9) 0.3556 calculate D2E/DX2 analytically ! ! D10 D(12,1,8,17) -179.5646 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,11) 179.1237 calculate D2E/DX2 analytically ! ! D12 D(2,1,12,13) -1.7748 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,11) -0.065 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 179.0365 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 121.2922 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,18) -115.7549 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,19) -2.743 calculate D2E/DX2 analytically ! ! D18 D(20,2,3,4) -4.0763 calculate D2E/DX2 analytically ! ! D19 D(20,2,3,18) 118.8767 calculate D2E/DX2 analytically ! ! D20 D(20,2,3,19) -128.1114 calculate D2E/DX2 analytically ! ! D21 D(21,2,3,4) -114.6828 calculate D2E/DX2 analytically ! ! D22 D(21,2,3,18) 8.2702 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,19) 121.282 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -179.8237 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,6) -60.3051 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,7) 60.5464 calculate D2E/DX2 analytically ! ! D27 D(18,3,4,5) 58.185 calculate D2E/DX2 analytically ! ! D28 D(18,3,4,6) 177.7036 calculate D2E/DX2 analytically ! ! D29 D(18,3,4,7) -61.4449 calculate D2E/DX2 analytically ! ! D30 D(19,3,4,5) -56.3867 calculate D2E/DX2 analytically ! ! D31 D(19,3,4,6) 63.1319 calculate D2E/DX2 analytically ! ! D32 D(19,3,4,7) -176.0165 calculate D2E/DX2 analytically ! ! D33 D(1,8,9,10) -0.3687 calculate D2E/DX2 analytically ! ! D34 D(1,8,9,16) 179.7226 calculate D2E/DX2 analytically ! ! D35 D(17,8,9,10) 179.5514 calculate D2E/DX2 analytically ! ! D36 D(17,8,9,16) -0.3574 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) 0.0855 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,15) -179.8466 calculate D2E/DX2 analytically ! ! D39 D(16,9,10,11) 179.9939 calculate D2E/DX2 analytically ! ! D40 D(16,9,10,15) 0.0618 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,12) 0.2026 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,14) -179.6957 calculate D2E/DX2 analytically ! ! D43 D(15,10,11,12) -179.8653 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,14) 0.2365 calculate D2E/DX2 analytically ! ! D45 D(10,11,12,1) -0.2128 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,13) -179.3169 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,1) 179.6857 calculate D2E/DX2 analytically ! ! D48 D(14,11,12,13) 0.5816 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 0.001241 0.002555 -0.002730 2 6 0 0.002694 0.007338 1.497622 3 6 0 1.403552 0.006267 2.165002 4 6 0 1.788409 1.146048 3.109421 5 1 0 2.803537 0.978791 3.477791 6 1 0 1.766145 2.114338 2.607854 7 1 0 1.120806 1.204241 3.969156 8 6 0 -0.776578 -0.930878 -0.689189 9 6 0 -0.778484 -0.973375 -2.079889 10 6 0 -0.005274 -0.074245 -2.803969 11 6 0 0.770732 0.865863 -2.129347 12 6 0 0.775386 0.902153 -0.742168 13 1 0 1.374645 1.645452 -0.229386 14 1 0 1.372307 1.573279 -2.687754 15 1 0 -0.006184 -0.102760 -3.887000 16 1 0 -1.385476 -1.708240 -2.595192 17 1 0 -1.387734 -1.630461 -0.129507 18 1 0 1.484322 -0.937073 2.712472 19 1 0 2.144757 -0.047848 1.365342 20 35 0 -1.192059 1.537432 2.121247 21 1 0 -0.578175 -0.835531 1.856685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500360 0.000000 3 C 2.581773 1.551708 0.000000 4 C 3.766567 2.661453 1.529426 0.000000 5 H 4.573831 3.565040 2.151552 1.092775 0.000000 6 H 3.793371 2.963414 2.184389 1.090711 1.767044 7 H 4.298064 2.965001 2.184046 1.090057 1.767442 8 C 1.395538 2.503929 3.711821 5.032119 5.816166 9 C 2.423840 3.790861 4.872379 6.165212 6.894175 10 C 2.802299 4.302372 5.165457 6.298777 6.961237 11 C 2.420727 3.805503 4.425019 5.344049 5.965320 12 C 1.398337 2.532668 3.106258 3.990042 4.682662 13 H 2.153305 2.747403 2.901871 3.401211 4.028565 14 H 3.399464 4.673905 5.099583 5.827770 6.357341 15 H 3.885705 5.385755 6.214980 7.330075 7.956409 16 H 3.401568 4.649877 5.777340 7.124824 7.851694 17 H 2.147572 2.695037 3.966727 5.318603 6.114536 18 H 3.233381 2.136116 1.093681 2.142296 2.448791 19 H 2.543388 2.146853 1.091682 2.143405 2.439348 20 Br 2.879425 2.039002 3.013897 3.164310 4.256417 21 H 2.120267 1.084787 2.175069 3.331174 4.166020 6 7 8 9 10 6 H 0.000000 7 H 1.760081 0.000000 8 C 5.158418 5.464337 0.000000 9 C 6.163120 6.703750 1.391350 0.000000 10 C 6.100463 6.984111 2.408531 1.389453 0.000000 11 C 4.999060 6.117907 2.774257 2.405268 1.393235 12 C 3.697788 4.733619 2.402375 2.778780 2.411184 13 H 2.902250 4.229286 3.387722 3.862459 3.389692 14 H 5.337726 6.671874 3.857820 3.388341 2.150714 15 H 7.088004 8.043479 3.391944 2.149435 1.083407 16 H 7.184463 7.606225 2.146601 1.083514 2.149066 17 H 5.609244 5.579189 1.084514 2.146377 3.389063 18 H 3.066184 2.509308 4.084483 5.299843 5.778796 19 H 2.522347 3.065297 3.679000 4.612110 4.691107 20 Br 3.052962 2.979116 3.763473 4.911694 5.316363 21 H 3.842111 3.392601 2.555373 3.944076 4.757043 11 12 13 14 15 11 C 0.000000 12 C 1.387662 0.000000 13 H 2.140636 1.083766 0.000000 14 H 1.083582 2.142902 2.459429 0.000000 15 H 2.152016 3.392739 4.282649 2.479423 0.000000 16 H 3.390022 3.862277 4.945964 4.287459 2.479674 17 H 3.858752 3.386529 4.286294 4.942307 4.285009 18 H 5.215649 3.977421 3.916120 5.956245 6.816943 19 H 3.864669 2.686871 2.450203 4.433094 5.675973 20 Br 4.729810 3.531793 3.482114 5.450115 6.339997 21 H 4.539024 3.406715 3.784240 5.500788 5.818423 16 17 18 19 20 16 H 0.000000 17 H 2.466912 0.000000 18 H 6.082905 4.099553 0.000000 19 H 5.559252 4.149425 1.744033 0.000000 20 Br 5.728577 3.890980 3.692660 3.770789 0.000000 21 H 4.607881 2.287413 2.235302 2.876841 2.465319 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863952 0.175654 0.352092 2 6 0 -0.568106 0.267537 0.790097 3 6 0 -1.177356 1.694637 0.789479 4 6 0 -2.413214 1.985241 -0.063367 5 1 0 -2.694762 3.033952 0.059486 6 1 0 -2.226495 1.807357 -1.123152 7 1 0 -3.263276 1.369147 0.229971 8 6 0 1.784278 -0.514939 1.141780 9 6 0 3.123108 -0.595730 0.771832 10 6 0 3.558015 0.009133 -0.401018 11 6 0 2.646936 0.696351 -1.200249 12 6 0 1.313381 0.780451 -0.825865 13 1 0 0.612412 1.308404 -1.461834 14 1 0 2.978223 1.166228 -2.118733 15 1 0 4.599287 -0.053808 -0.693531 16 1 0 3.823797 -1.132583 1.400185 17 1 0 1.449237 -0.995236 2.054597 18 1 0 -1.414227 1.929980 1.830941 19 1 0 -0.384396 2.386694 0.499584 20 35 0 -1.645645 -1.075250 -0.302315 21 1 0 -0.668189 -0.176404 1.774812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6038852 0.5654517 0.4958440 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 746.2291705861 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 1.95D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272947/Gau-74209.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) = -2923.82748494 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 362 NBasis= 362 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 362 NOA= 50 NOB= 50 NVA= 312 NVB= 312 **** Warning!!: The largest alpha MO coefficient is 0.16041242D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187020071. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.36D-14 1.52D-09 XBig12= 1.77D+02 7.27D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.36D-14 1.52D-09 XBig12= 3.20D+01 1.14D+00. 63 vectors produced by pass 2 Test12= 2.36D-14 1.52D-09 XBig12= 3.87D-01 6.43D-02. 63 vectors produced by pass 3 Test12= 2.36D-14 1.52D-09 XBig12= 1.53D-03 3.80D-03. 63 vectors produced by pass 4 Test12= 2.36D-14 1.52D-09 XBig12= 3.44D-06 1.67D-04. 54 vectors produced by pass 5 Test12= 2.36D-14 1.52D-09 XBig12= 4.74D-09 5.68D-06. 15 vectors produced by pass 6 Test12= 2.36D-14 1.52D-09 XBig12= 6.26D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.36D-14 1.52D-09 XBig12= 8.89D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 387 with 66 vectors. Isotropic polarizability for W= 0.000000 129.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.79691 -62.45131 -56.27105 -56.26724 -56.26721 Alpha occ. eigenvalues -- -10.24007 -10.19487 -10.18636 -10.18422 -10.18350 Alpha occ. eigenvalues -- -10.18313 -10.18284 -10.18244 -10.16499 -8.66955 Alpha occ. eigenvalues -- -6.50030 -6.48817 -6.48809 -2.61056 -2.60719 Alpha occ. eigenvalues -- -2.60713 -2.59749 -2.59748 -0.87758 -0.82715 Alpha occ. eigenvalues -- -0.76374 -0.75892 -0.75068 -0.68446 -0.62465 Alpha occ. eigenvalues -- -0.61580 -0.57602 -0.52746 -0.48899 -0.47061 Alpha occ. eigenvalues -- -0.45632 -0.44339 -0.43285 -0.41933 -0.41625 Alpha occ. eigenvalues -- -0.38004 -0.37703 -0.36158 -0.35142 -0.34825 Alpha occ. eigenvalues -- -0.34233 -0.27980 -0.27501 -0.26571 -0.25427 Alpha virt. eigenvalues -- -0.05250 -0.02350 -0.00517 0.00182 0.00908 Alpha virt. eigenvalues -- 0.01524 0.02533 0.03188 0.03384 0.04325 Alpha virt. eigenvalues -- 0.05366 0.05427 0.05970 0.06242 0.07062 Alpha virt. eigenvalues -- 0.08496 0.08574 0.09053 0.09449 0.09713 Alpha virt. eigenvalues -- 0.09809 0.11412 0.11862 0.12271 0.12361 Alpha virt. eigenvalues -- 0.13452 0.14004 0.14476 0.15268 0.15471 Alpha virt. eigenvalues -- 0.15780 0.16155 0.16564 0.17766 0.18443 Alpha virt. eigenvalues -- 0.18523 0.18675 0.19706 0.19984 0.20506 Alpha virt. eigenvalues -- 0.21095 0.21202 0.21777 0.22170 0.22616 Alpha virt. eigenvalues -- 0.22728 0.23241 0.23891 0.24677 0.24773 Alpha virt. eigenvalues -- 0.25594 0.26851 0.28170 0.28433 0.29293 Alpha virt. eigenvalues -- 0.30085 0.31157 0.31531 0.32061 0.33762 Alpha virt. eigenvalues -- 0.34311 0.35029 0.35540 0.38119 0.39346 Alpha virt. eigenvalues -- 0.39831 0.40426 0.42440 0.43526 0.44016 Alpha virt. eigenvalues -- 0.45992 0.47552 0.48121 0.49604 0.50574 Alpha virt. eigenvalues -- 0.51314 0.51597 0.52337 0.53167 0.53350 Alpha virt. eigenvalues -- 0.54250 0.55410 0.56021 0.57077 0.57844 Alpha virt. eigenvalues -- 0.58561 0.60133 0.60462 0.61594 0.61732 Alpha virt. eigenvalues -- 0.62543 0.62976 0.63698 0.64107 0.65362 Alpha virt. eigenvalues -- 0.66015 0.67136 0.67630 0.68591 0.68803 Alpha virt. eigenvalues -- 0.69384 0.70853 0.71922 0.73423 0.74450 Alpha virt. eigenvalues -- 0.75215 0.76802 0.77302 0.77685 0.78472 Alpha virt. eigenvalues -- 0.79862 0.80321 0.80959 0.81354 0.82341 Alpha virt. eigenvalues -- 0.83371 0.84529 0.86876 0.87215 0.88002 Alpha virt. eigenvalues -- 0.90160 0.93693 0.95773 0.96426 0.98109 Alpha virt. eigenvalues -- 1.00021 1.02049 1.04130 1.06612 1.08415 Alpha virt. eigenvalues -- 1.09234 1.12954 1.14402 1.16397 1.17876 Alpha virt. eigenvalues -- 1.19711 1.20763 1.22480 1.23982 1.24983 Alpha virt. eigenvalues -- 1.25782 1.28202 1.29962 1.31618 1.32222 Alpha virt. eigenvalues -- 1.33587 1.33913 1.34489 1.35837 1.35977 Alpha virt. eigenvalues -- 1.39616 1.41406 1.44033 1.44614 1.47170 Alpha virt. eigenvalues -- 1.48002 1.49583 1.52392 1.55360 1.57162 Alpha virt. eigenvalues -- 1.59423 1.61537 1.62906 1.67254 1.68546 Alpha virt. eigenvalues -- 1.73196 1.75523 1.77141 1.77804 1.81605 Alpha virt. eigenvalues -- 1.83442 1.88097 1.90411 1.91447 1.92554 Alpha virt. eigenvalues -- 1.95834 1.96417 1.98774 2.00149 2.04353 Alpha virt. eigenvalues -- 2.05774 2.08639 2.10946 2.11553 2.14167 Alpha virt. eigenvalues -- 2.14650 2.17584 2.19049 2.21931 2.25093 Alpha virt. eigenvalues -- 2.26783 2.32382 2.33039 2.33572 2.35472 Alpha virt. eigenvalues -- 2.38296 2.39069 2.42719 2.44442 2.47290 Alpha virt. eigenvalues -- 2.52718 2.59124 2.65385 2.66403 2.66485 Alpha virt. eigenvalues -- 2.68541 2.71350 2.72925 2.74654 2.76528 Alpha virt. eigenvalues -- 2.77161 2.80135 2.82245 2.83832 2.83960 Alpha virt. eigenvalues -- 2.84675 2.87120 2.89192 2.90692 2.91515 Alpha virt. eigenvalues -- 2.96076 2.97310 3.04268 3.07551 3.10518 Alpha virt. eigenvalues -- 3.11391 3.12100 3.16361 3.17109 3.22083 Alpha virt. eigenvalues -- 3.24453 3.25304 3.25786 3.27325 3.29228 Alpha virt. eigenvalues -- 3.29482 3.30718 3.31399 3.32413 3.34901 Alpha virt. eigenvalues -- 3.36387 3.40903 3.41885 3.43576 3.45137 Alpha virt. eigenvalues -- 3.45687 3.47947 3.49906 3.51238 3.53894 Alpha virt. eigenvalues -- 3.54663 3.55462 3.57295 3.58484 3.59933 Alpha virt. eigenvalues -- 3.60642 3.62347 3.65098 3.66075 3.67257 Alpha virt. eigenvalues -- 3.67631 3.69873 3.74530 3.75355 3.77306 Alpha virt. eigenvalues -- 3.79017 3.83880 3.85454 3.87972 3.88937 Alpha virt. eigenvalues -- 3.93174 3.94520 3.95678 3.96577 3.99138 Alpha virt. eigenvalues -- 4.08875 4.12488 4.22425 4.23972 4.24793 Alpha virt. eigenvalues -- 4.27756 4.36822 4.51810 4.54136 4.58890 Alpha virt. eigenvalues -- 4.67343 4.82536 4.90768 5.29456 6.26184 Alpha virt. eigenvalues -- 6.28195 6.35301 6.39704 6.43504 6.94837 Alpha virt. eigenvalues -- 7.63903 7.67289 7.79660 23.64847 23.86787 Alpha virt. eigenvalues -- 23.93426 24.00032 24.01582 24.03991 24.09214 Alpha virt. eigenvalues -- 24.10814 24.14737 48.14867 289.84627 289.87819 Alpha virt. eigenvalues -- 290.027641020.99102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.355154 -2.908988 -0.163761 0.133557 -0.012912 0.019009 2 C -2.908988 7.905401 -0.154544 -0.078091 0.029635 -0.025557 3 C -0.163761 -0.154544 5.547048 0.086855 -0.036549 -0.049453 4 C 0.133557 -0.078091 0.086855 5.259225 0.385014 0.435249 5 H -0.012912 0.029635 -0.036549 0.385014 0.575786 -0.028909 6 H 0.019009 -0.025557 -0.049453 0.435249 -0.028909 0.558061 7 H -0.005028 -0.018131 -0.028166 0.431241 -0.029000 -0.031240 8 C -2.493077 0.568849 0.246177 0.046604 -0.003057 -0.001426 9 C 0.397353 -0.259682 -0.032339 -0.002626 -0.000156 0.000217 10 C -0.874015 0.101950 0.032948 -0.000130 0.000149 -0.000296 11 C 0.321635 -0.379616 -0.110653 0.004821 -0.000149 0.006821 12 C -0.484768 0.718243 0.007113 -0.070446 0.009003 -0.006875 13 H -0.058956 -0.003565 0.011460 -0.002043 0.000092 0.000829 14 H 0.035022 0.001668 -0.000531 0.000100 -0.000000 -0.000003 15 H -0.003975 0.001995 -0.000294 -0.000003 -0.000000 -0.000000 16 H 0.017832 0.002988 0.000225 0.000003 0.000000 -0.000000 17 H -0.099249 0.002055 0.000728 -0.000186 -0.000001 -0.000003 18 H 0.016654 -0.028686 0.402565 -0.036184 -0.005928 0.008040 19 H -0.086803 -0.050334 0.475232 -0.050423 -0.006028 -0.006504 20 Br -0.313211 0.408506 -0.118142 -0.067273 0.005222 -0.004044 21 H -0.263011 0.515319 -0.030649 0.004232 -0.000190 -0.000346 7 8 9 10 11 12 1 C -0.005028 -2.493077 0.397353 -0.874015 0.321635 -0.484768 2 C -0.018131 0.568849 -0.259682 0.101950 -0.379616 0.718243 3 C -0.028166 0.246177 -0.032339 0.032948 -0.110653 0.007113 4 C 0.431241 0.046604 -0.002626 -0.000130 0.004821 -0.070446 5 H -0.029000 -0.003057 -0.000156 0.000149 -0.000149 0.009003 6 H -0.031240 -0.001426 0.000217 -0.000296 0.006821 -0.006875 7 H 0.545467 -0.001440 0.000062 0.000031 0.000060 0.003272 8 C -0.001440 11.630876 -0.278479 0.545757 -1.325490 -3.221952 9 C 0.000062 -0.278479 5.728449 0.216222 0.448397 -0.367564 10 C 0.000031 0.545757 0.216222 5.322210 0.240824 0.157481 11 C 0.000060 -1.325490 0.448397 0.240824 6.353834 0.365697 12 C 0.003272 -3.221952 -0.367564 0.157481 0.365697 9.162354 13 H -0.000067 0.042138 -0.013280 0.027255 -0.075400 0.411192 14 H 0.000000 -0.005474 0.024270 -0.076394 0.427181 -0.070445 15 H 0.000000 0.026929 -0.072689 0.429719 -0.079244 0.034176 16 H -0.000000 -0.037684 0.406344 -0.066385 0.020812 -0.007864 17 H 0.000005 0.433906 -0.021876 0.024927 -0.004634 -0.007521 18 H -0.006751 0.012117 -0.000034 -0.000568 0.000405 -0.019505 19 H 0.007154 -0.032942 0.001231 0.002773 -0.000772 0.082136 20 Br -0.003365 -0.035275 -0.015981 0.010611 0.035028 0.203870 21 H 0.000234 0.192661 0.015582 0.002410 -0.008746 -0.098774 13 14 15 16 17 18 1 C -0.058956 0.035022 -0.003975 0.017832 -0.099249 0.016654 2 C -0.003565 0.001668 0.001995 0.002988 0.002055 -0.028686 3 C 0.011460 -0.000531 -0.000294 0.000225 0.000728 0.402565 4 C -0.002043 0.000100 -0.000003 0.000003 -0.000186 -0.036184 5 H 0.000092 -0.000000 -0.000000 0.000000 -0.000001 -0.005928 6 H 0.000829 -0.000003 -0.000000 -0.000000 -0.000003 0.008040 7 H -0.000067 0.000000 0.000000 -0.000000 0.000005 -0.006751 8 C 0.042138 -0.005474 0.026929 -0.037684 0.433906 0.012117 9 C -0.013280 0.024270 -0.072689 0.406344 -0.021876 -0.000034 10 C 0.027255 -0.076394 0.429719 -0.066385 0.024927 -0.000568 11 C -0.075400 0.427181 -0.079244 0.020812 -0.004634 0.000405 12 C 0.411192 -0.070445 0.034176 -0.007864 -0.007521 -0.019505 13 H 0.573723 -0.005933 -0.000429 0.000101 -0.000423 -0.000017 14 H -0.005933 0.589691 -0.005523 -0.000416 0.000103 -0.000002 15 H -0.000429 -0.005523 0.589527 -0.005694 -0.000421 -0.000000 16 H 0.000101 -0.000416 -0.005694 0.589573 -0.006230 -0.000002 17 H -0.000423 0.000103 -0.000421 -0.006230 0.588176 -0.000202 18 H -0.000017 -0.000002 -0.000000 -0.000002 -0.000202 0.601055 19 H -0.000877 0.000104 0.000000 0.000003 0.000213 -0.040137 20 Br -0.000326 0.000207 -0.000175 0.000073 0.000814 0.006095 21 H -0.000242 0.000027 -0.000005 -0.000094 0.008432 -0.017874 19 20 21 1 C -0.086803 -0.313211 -0.263011 2 C -0.050334 0.408506 0.515319 3 C 0.475232 -0.118142 -0.030649 4 C -0.050423 -0.067273 0.004232 5 H -0.006028 0.005222 -0.000190 6 H -0.006504 -0.004044 -0.000346 7 H 0.007154 -0.003365 0.000234 8 C -0.032942 -0.035275 0.192661 9 C 0.001231 -0.015981 0.015582 10 C 0.002773 0.010611 0.002410 11 C -0.000772 0.035028 -0.008746 12 C 0.082136 0.203870 -0.098774 13 H -0.000877 -0.000326 -0.000242 14 H 0.000104 0.000207 0.000027 15 H 0.000000 -0.000175 -0.000005 16 H 0.000003 0.000073 -0.000094 17 H 0.000213 0.000814 0.008432 18 H -0.040137 0.006095 -0.017874 19 H 0.575919 0.008414 0.004571 20 Br 0.008414 35.019489 -0.037123 21 H 0.004571 -0.037123 0.588396 Mulliken charges: 1 1 C 1.471537 2 C -0.349417 3 C -0.085269 4 C -0.479496 5 H 0.117978 6 H 0.126431 7 H 0.135663 8 C -0.309718 9 C -0.173421 10 C -0.097480 11 C -0.240811 12 C -0.798820 13 H 0.094767 14 H 0.086348 15 H 0.086103 16 H 0.086413 17 H 0.081386 18 H 0.108960 19 H 0.117069 20 Br -0.103414 21 H 0.125190 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.471537 2 C -0.224226 3 C 0.140760 4 C -0.099424 8 C -0.228333 9 C -0.087007 10 C -0.011377 11 C -0.154463 12 C -0.704052 20 Br -0.103414 APT charges: 1 1 C -0.056695 2 C 0.526750 3 C 0.036922 4 C 0.055441 5 H -0.023692 6 H -0.001226 7 H 0.000418 8 C -0.048582 9 C -0.020982 10 C -0.038000 11 C -0.023245 12 C -0.052208 13 H 0.041175 14 H 0.028765 15 H 0.032279 16 H 0.028427 17 H 0.032782 18 H -0.045554 19 H -0.027531 20 Br -0.396452 21 H -0.048794 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056695 2 C 0.477957 3 C -0.036162 4 C 0.030941 8 C -0.015800 9 C 0.007445 10 C -0.005721 11 C 0.005520 12 C -0.011033 20 Br -0.396452 Electronic spatial extent (au): = 2311.7418 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3223 Y= 1.6782 Z= 0.9487 Tot= 2.3377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.0622 YY= -75.0113 ZZ= -70.2948 XY= -3.6705 XZ= -1.7708 YZ= -2.8216 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0606 YY= -2.8885 ZZ= 1.8280 XY= -3.6705 XZ= -1.7708 YZ= -2.8216 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.4847 YYY= -30.3329 ZZZ= -6.5822 XYY= -24.0185 XXY= -14.5308 XXZ= -6.7869 XZZ= -15.8556 YZZ= -10.7720 YYZ= -3.9003 XYZ= -10.0409 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1918.8119 YYYY= -619.7288 ZZZZ= -348.7584 XXXY= 26.2336 XXXZ= -3.2950 YYYX= 49.2825 YYYZ= 13.1784 ZZZX= 7.4735 ZZZY= -4.3116 XXYY= -451.9510 XXZZ= -385.7828 YYZZ= -157.5095 XXYZ= -14.2307 YYXZ= 8.7337 ZZXY= 18.9436 N-N= 7.462291705861D+02 E-N=-8.456555992457D+03 KE= 2.919402856439D+03 Exact polarizability: 164.684 -2.862 111.994 -0.849 -8.375 112.094 Approx polarizability: 234.885 2.486 174.294 0.787 -18.023 192.804 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 --- -101.8759 -3.3270 0.0101 0.0111 0.0115 3.1906 Low frequencies --- 4.9293 42.7390 90.4882 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 9.5647510 7.9132859 3.4106464 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 -- -101.8758 42.7369 90.4879 Red. masses -- 2.0688 3.9227 5.9132 Frc consts -- 0.0127 0.0042 0.0285 IR Inten -- 0.0193 0.0967 1.2680 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.07 0.00 -0.05 0.11 0.12 2 6 0.00 0.03 -0.03 0.01 -0.08 0.02 -0.05 0.07 0.10 3 6 0.05 0.05 -0.12 0.05 -0.06 0.11 -0.14 0.03 0.11 4 6 -0.17 -0.06 0.17 0.07 0.04 0.10 -0.08 -0.02 0.00 5 1 -0.15 -0.05 0.13 0.11 0.04 0.17 -0.18 -0.05 0.03 6 1 -0.43 -0.17 0.15 0.09 0.10 0.10 0.03 0.05 0.01 7 1 -0.09 -0.03 0.45 0.05 0.05 0.05 -0.06 -0.10 -0.11 8 6 -0.00 0.01 0.02 0.07 0.14 0.11 -0.04 0.10 0.10 9 6 0.00 -0.01 0.03 0.08 0.21 0.11 -0.09 -0.06 -0.02 10 6 0.02 -0.03 0.03 0.02 0.06 0.02 -0.15 -0.22 -0.13 11 6 0.03 -0.04 0.00 -0.05 -0.14 -0.09 -0.15 -0.17 -0.08 12 6 0.03 -0.03 -0.01 -0.06 -0.21 -0.09 -0.10 0.00 0.05 13 1 0.03 -0.04 -0.03 -0.11 -0.37 -0.17 -0.11 0.01 0.07 14 1 0.04 -0.07 -0.01 -0.10 -0.26 -0.16 -0.19 -0.28 -0.15 15 1 0.02 -0.04 0.04 0.02 0.11 0.02 -0.19 -0.38 -0.24 16 1 -0.01 0.00 0.05 0.13 0.37 0.19 -0.08 -0.08 -0.05 17 1 -0.01 0.03 0.03 0.12 0.25 0.18 -0.01 0.19 0.16 18 1 0.36 0.23 -0.08 0.03 -0.13 0.12 -0.26 -0.04 0.10 19 1 -0.02 -0.01 -0.45 0.08 -0.07 0.17 -0.16 0.09 0.21 20 35 0.01 0.01 -0.02 -0.03 0.02 -0.05 0.15 0.03 -0.04 21 1 -0.04 0.07 -0.02 0.01 -0.14 -0.01 -0.07 0.03 0.08 4 5 6 A A A Frequencies -- 178.9065 192.0329 237.7513 Red. masses -- 2.8750 4.3394 4.8762 Frc consts -- 0.0542 0.0943 0.1624 IR Inten -- 0.2590 0.4898 3.0705 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 -0.10 -0.05 0.06 -0.10 -0.08 -0.13 -0.13 2 6 0.04 0.02 -0.06 -0.04 0.06 -0.08 -0.03 -0.02 -0.02 3 6 -0.14 -0.06 0.10 0.03 0.10 0.05 -0.04 -0.02 0.01 4 6 -0.11 -0.09 0.03 0.03 0.32 0.14 -0.04 -0.05 -0.00 5 1 -0.31 -0.17 0.24 0.09 0.31 0.35 -0.21 -0.11 0.17 6 1 0.03 0.18 0.01 0.00 0.52 0.10 0.04 0.17 -0.03 7 1 -0.02 -0.31 -0.19 0.01 0.30 0.03 0.04 -0.23 -0.16 8 6 0.00 0.08 -0.04 -0.12 0.05 -0.05 -0.13 -0.18 -0.13 9 6 0.01 -0.01 0.03 -0.10 0.01 0.04 -0.09 -0.03 0.01 10 6 0.09 -0.09 0.02 -0.03 -0.02 0.05 -0.02 0.16 0.14 11 6 0.16 -0.05 -0.02 0.04 -0.01 -0.01 -0.03 -0.02 -0.01 12 6 0.14 0.04 -0.09 0.01 0.04 -0.09 -0.08 -0.19 -0.16 13 1 0.20 0.07 -0.14 0.06 0.05 -0.13 -0.09 -0.28 -0.23 14 1 0.22 -0.10 -0.02 0.10 -0.03 0.00 0.02 0.01 0.03 15 1 0.10 -0.17 0.06 -0.01 -0.04 0.11 0.04 0.38 0.31 16 1 -0.05 -0.03 0.09 -0.15 -0.00 0.09 -0.10 0.00 0.06 17 1 -0.06 0.13 -0.04 -0.19 0.07 -0.06 -0.19 -0.25 -0.19 18 1 -0.27 -0.25 0.11 0.08 -0.00 0.08 -0.07 -0.06 0.01 19 1 -0.19 0.09 0.28 0.08 0.06 0.11 -0.05 0.01 0.05 20 35 -0.03 0.02 0.01 0.03 -0.11 0.00 0.09 0.08 0.05 21 1 0.15 -0.03 -0.08 0.00 0.05 -0.09 0.06 0.03 0.01 7 8 9 A A A Frequencies -- 268.6817 329.2407 391.0390 Red. masses -- 1.1823 3.3068 3.9726 Frc consts -- 0.0503 0.2112 0.3579 IR Inten -- 0.1094 0.8326 9.8697 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 0.04 -0.06 0.07 0.02 0.08 0.08 2 6 0.00 0.01 0.00 -0.05 -0.02 -0.00 0.04 0.25 0.13 3 6 0.03 0.03 -0.06 -0.20 -0.02 -0.04 -0.02 0.25 0.14 4 6 -0.01 0.02 -0.01 -0.19 0.21 -0.05 0.01 -0.06 0.00 5 1 -0.34 -0.12 0.44 0.09 0.29 -0.02 -0.23 -0.09 -0.24 6 1 0.11 0.55 -0.08 -0.28 0.19 -0.06 0.15 -0.25 0.06 7 1 0.17 -0.38 -0.33 -0.34 0.44 -0.01 0.12 -0.19 0.04 8 6 0.03 -0.02 0.03 0.12 -0.08 0.01 0.02 -0.11 -0.05 9 6 0.03 -0.00 -0.01 0.13 -0.02 -0.05 0.04 -0.03 -0.04 10 6 -0.00 0.01 -0.02 0.10 0.04 -0.03 0.07 0.11 0.05 11 6 -0.02 0.01 0.01 0.03 -0.03 0.01 0.00 -0.09 -0.04 12 6 -0.01 -0.01 0.04 0.03 -0.10 0.05 0.01 -0.08 -0.01 13 1 -0.03 -0.01 0.06 0.00 -0.14 0.05 -0.01 -0.15 -0.05 14 1 -0.05 0.02 0.00 -0.05 -0.00 -0.01 -0.05 -0.18 -0.11 15 1 -0.01 0.01 -0.04 0.11 0.12 -0.04 0.10 0.26 0.12 16 1 0.05 0.00 -0.03 0.15 -0.03 -0.08 0.04 -0.07 -0.06 17 1 0.06 -0.02 0.04 0.20 -0.13 0.01 0.03 -0.23 -0.11 18 1 0.08 0.07 -0.06 -0.27 -0.10 -0.04 -0.13 0.23 0.12 19 1 0.02 0.01 -0.12 -0.19 0.02 0.08 -0.06 0.32 0.16 20 35 -0.01 -0.01 -0.00 0.01 0.00 0.01 -0.03 -0.05 -0.04 21 1 -0.05 0.04 0.01 -0.08 0.03 0.02 -0.04 0.17 0.09 10 11 12 A A A Frequencies -- 413.5032 532.0214 575.3736 Red. masses -- 2.8493 3.1691 3.9005 Frc consts -- 0.2870 0.5285 0.7608 IR Inten -- 0.0140 9.5878 11.3111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.09 0.25 0.11 0.19 -0.06 -0.03 2 6 -0.00 -0.02 -0.01 0.07 -0.06 0.03 0.24 0.10 -0.19 3 6 -0.00 -0.03 -0.02 0.02 -0.16 -0.07 0.00 0.02 -0.02 4 6 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.04 0.01 -0.00 5 1 0.02 0.01 0.03 0.19 0.04 0.16 -0.02 0.02 -0.01 6 1 -0.02 0.03 -0.01 -0.06 0.14 -0.04 -0.17 -0.04 -0.01 7 1 -0.02 0.03 -0.01 -0.07 0.11 -0.04 -0.01 0.03 0.13 8 6 -0.04 -0.17 -0.10 -0.01 0.04 0.02 0.04 -0.11 0.14 9 6 0.03 0.17 0.10 -0.05 -0.12 -0.04 0.01 -0.05 0.11 10 6 -0.01 -0.00 -0.00 -0.01 0.15 0.11 -0.21 0.01 0.03 11 6 -0.04 -0.17 -0.10 -0.04 -0.09 -0.08 -0.09 0.07 -0.05 12 6 0.04 0.17 0.11 -0.01 0.05 -0.03 -0.04 0.02 -0.04 13 1 0.09 0.40 0.24 -0.08 -0.20 -0.16 -0.20 -0.00 0.13 14 1 -0.09 -0.36 -0.22 -0.05 -0.39 -0.24 0.02 0.08 -0.01 15 1 -0.00 0.01 0.00 0.00 0.21 0.16 -0.22 0.03 0.01 16 1 0.09 0.39 0.23 -0.10 -0.40 -0.21 0.17 0.03 -0.00 17 1 -0.09 -0.38 -0.23 -0.11 -0.17 -0.13 -0.07 -0.03 0.14 18 1 0.01 -0.03 -0.02 0.08 -0.07 -0.07 -0.25 -0.37 0.01 19 1 -0.00 -0.03 -0.02 0.01 -0.17 -0.13 -0.10 0.30 0.35 20 35 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 21 1 -0.00 -0.02 -0.01 0.08 -0.09 0.01 0.21 0.10 -0.20 13 14 15 A A A Frequencies -- 625.2908 651.3267 708.2799 Red. masses -- 4.8997 4.3606 1.5849 Frc consts -- 1.1287 1.0899 0.4684 IR Inten -- 17.3019 28.3596 46.8416 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.13 0.05 -0.05 0.02 -0.02 -0.07 -0.04 2 6 0.15 0.02 0.26 0.16 0.03 0.32 0.01 0.00 0.01 3 6 -0.02 -0.04 -0.02 -0.02 -0.08 -0.01 0.00 -0.00 -0.00 4 6 -0.06 0.03 -0.04 -0.06 0.02 -0.04 -0.00 0.00 -0.00 5 1 0.08 0.06 0.08 0.15 0.06 0.11 -0.00 -0.00 0.01 6 1 -0.08 0.14 -0.06 -0.05 0.17 -0.06 -0.02 0.00 -0.01 7 1 -0.13 0.11 -0.09 -0.17 0.14 -0.13 0.00 0.00 0.01 8 6 0.11 0.04 -0.18 -0.11 -0.09 0.09 0.01 0.05 0.03 9 6 0.18 -0.07 0.13 -0.17 0.10 -0.01 -0.03 -0.11 -0.07 10 6 -0.03 -0.11 0.08 -0.08 -0.02 -0.06 0.01 0.05 0.03 11 6 -0.12 -0.03 0.17 0.13 0.12 -0.16 -0.02 -0.11 -0.06 12 6 -0.19 0.09 -0.15 0.13 -0.06 -0.05 0.01 0.05 0.03 13 1 -0.09 0.20 -0.17 0.08 0.00 0.06 0.10 0.42 0.25 14 1 0.09 0.04 0.28 0.17 0.26 -0.07 0.04 0.18 0.11 15 1 -0.08 0.06 -0.12 -0.01 -0.11 0.18 0.12 0.50 0.30 16 1 0.13 0.03 0.28 -0.06 0.27 0.01 0.04 0.18 0.11 17 1 -0.03 0.18 -0.16 -0.07 0.01 0.15 0.10 0.43 0.26 18 1 0.03 0.20 -0.06 0.04 0.23 -0.06 -0.02 -0.01 -0.01 19 1 -0.04 -0.08 -0.19 -0.06 -0.13 -0.24 0.00 0.01 0.02 20 35 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 21 1 0.25 0.01 0.27 0.22 0.01 0.32 0.02 0.01 0.02 16 17 18 A A A Frequencies -- 759.0522 777.8553 829.4275 Red. masses -- 1.9313 1.9520 1.9614 Frc consts -- 0.6556 0.6959 0.7950 IR Inten -- 12.1214 13.7166 11.7434 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.05 0.05 0.17 0.10 -0.01 -0.04 -0.03 2 6 -0.08 -0.08 -0.02 -0.05 0.01 -0.08 0.14 0.11 -0.08 3 6 -0.06 0.06 0.10 -0.03 -0.03 0.02 -0.04 -0.06 0.04 4 6 -0.04 0.02 0.00 0.02 -0.01 0.03 -0.02 -0.03 0.04 5 1 -0.09 0.03 -0.25 0.08 0.01 -0.04 0.25 0.05 -0.05 6 1 0.39 -0.07 0.09 0.21 -0.01 0.06 0.39 0.05 0.09 7 1 -0.13 0.00 -0.31 -0.07 0.03 -0.14 -0.28 0.15 -0.36 8 6 0.05 -0.01 0.07 -0.00 -0.08 -0.03 -0.03 0.02 -0.03 9 6 0.05 -0.06 0.05 0.02 -0.01 0.02 -0.05 0.04 -0.05 10 6 -0.07 0.04 0.04 -0.04 -0.10 -0.06 0.06 0.02 -0.01 11 6 0.02 0.03 -0.09 -0.00 0.02 0.00 -0.04 -0.04 0.10 12 6 0.02 0.07 -0.05 -0.02 -0.07 -0.05 -0.01 -0.03 0.09 13 1 -0.03 0.03 -0.04 -0.01 -0.00 -0.00 0.00 -0.06 0.07 14 1 0.11 -0.12 -0.14 0.11 0.42 0.25 -0.20 -0.11 0.01 15 1 -0.10 -0.07 -0.02 0.07 0.40 0.22 0.02 -0.09 -0.11 16 1 0.12 -0.15 -0.09 0.14 0.43 0.26 -0.13 -0.02 -0.02 17 1 -0.01 -0.03 0.04 0.01 0.01 0.02 0.02 0.10 0.03 18 1 0.38 0.34 0.14 0.19 0.05 0.05 0.33 0.04 0.10 19 1 -0.06 -0.13 -0.38 -0.07 -0.08 -0.19 -0.25 0.02 -0.35 20 35 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.04 -0.12 -0.03 -0.09 -0.03 -0.10 0.17 0.06 -0.11 19 20 21 A A A Frequencies -- 850.1667 888.2393 932.8671 Red. masses -- 1.2545 2.7036 1.5154 Frc consts -- 0.5342 1.2567 0.7770 IR Inten -- 0.1269 4.1013 0.1121 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.05 -0.03 -0.01 0.03 0.08 0.05 2 6 0.01 0.00 -0.00 -0.14 0.20 0.02 0.01 -0.05 -0.01 3 6 -0.00 -0.00 0.00 -0.09 -0.10 -0.08 0.02 0.01 0.01 4 6 -0.00 -0.00 0.00 0.14 -0.09 0.08 -0.03 0.03 -0.02 5 1 0.01 0.00 -0.00 0.48 -0.03 0.34 -0.13 0.00 -0.09 6 1 0.03 0.00 0.01 0.04 0.13 0.03 -0.01 -0.04 -0.00 7 1 -0.02 0.01 -0.03 -0.03 0.12 0.05 0.03 -0.05 0.00 8 6 0.01 0.07 0.04 0.02 -0.06 0.03 -0.02 -0.09 -0.07 9 6 0.01 0.06 0.03 0.08 -0.04 0.05 -0.01 0.02 0.00 10 6 0.00 0.00 -0.00 -0.02 0.05 0.03 0.02 0.08 0.05 11 6 -0.02 -0.06 -0.03 0.03 0.04 -0.06 -0.00 -0.00 0.01 12 6 -0.01 -0.07 -0.03 -0.00 0.00 -0.06 -0.02 -0.09 -0.05 13 1 0.10 0.43 0.26 0.05 0.22 0.05 0.10 0.43 0.26 14 1 0.08 0.40 0.24 0.09 -0.06 -0.10 -0.01 0.00 0.01 15 1 0.00 -0.00 -0.01 -0.09 -0.22 -0.17 -0.11 -0.47 -0.27 16 1 -0.10 -0.40 -0.24 0.14 -0.12 -0.07 -0.04 -0.04 -0.02 17 1 -0.10 -0.42 -0.26 0.07 0.14 0.16 0.11 0.49 0.29 18 1 0.03 0.00 0.01 -0.16 -0.02 -0.11 0.05 -0.01 0.03 19 1 -0.02 0.01 -0.02 -0.15 -0.03 -0.09 0.06 -0.03 0.03 20 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 0.02 0.02 0.00 -0.25 0.29 0.04 0.01 -0.09 -0.03 22 23 24 A A A Frequencies -- 977.6165 997.6008 1020.5946 Red. masses -- 1.3799 1.3027 6.0335 Frc consts -- 0.7770 0.7638 3.7028 IR Inten -- 0.1011 0.0115 0.4768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 -0.01 3 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.05 -0.03 0.01 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.01 -0.01 5 1 -0.01 0.00 -0.00 -0.02 0.00 -0.01 -0.06 0.01 -0.08 6 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 7 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.05 -0.01 -0.07 8 6 0.01 0.07 0.04 -0.00 -0.02 -0.02 -0.13 -0.17 0.32 9 6 -0.02 -0.09 -0.05 0.01 0.06 0.04 -0.02 0.02 -0.02 10 6 0.00 0.01 0.01 -0.02 -0.08 -0.05 0.38 -0.03 -0.10 11 6 0.01 0.07 0.05 0.02 0.08 0.05 -0.02 -0.01 0.03 12 6 -0.02 -0.08 -0.04 -0.00 -0.04 -0.02 -0.25 0.19 -0.23 13 1 0.10 0.40 0.23 0.07 0.25 0.15 -0.22 0.24 -0.24 14 1 -0.10 -0.39 -0.23 -0.11 -0.46 -0.28 -0.05 -0.02 -0.01 15 1 -0.02 -0.08 -0.05 0.10 0.48 0.29 0.40 -0.01 -0.09 16 1 0.11 0.47 0.28 -0.09 -0.39 -0.23 -0.03 -0.02 -0.01 17 1 -0.10 -0.38 -0.24 0.04 0.18 0.10 -0.11 -0.17 0.34 18 1 0.01 -0.00 0.00 0.01 -0.01 0.00 0.09 -0.10 0.04 19 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 0.01 0.04 20 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.09 -0.02 -0.04 25 26 27 A A A Frequencies -- 1048.6940 1065.1996 1080.5728 Red. masses -- 2.4213 2.7525 1.6035 Frc consts -- 1.5689 1.8401 1.1032 IR Inten -- 2.6582 2.6052 2.9960 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 -0.07 -0.01 0.01 -0.00 0.01 0.00 2 6 -0.01 -0.04 -0.00 -0.06 0.18 0.02 -0.02 -0.01 -0.04 3 6 -0.07 0.04 -0.02 0.20 -0.17 0.07 0.09 0.07 0.12 4 6 0.05 -0.01 0.02 -0.15 0.05 -0.07 -0.05 -0.11 -0.10 5 1 0.06 -0.01 0.07 -0.23 0.04 -0.22 0.41 -0.03 0.37 6 1 -0.01 0.01 0.01 -0.01 -0.08 -0.03 -0.35 0.32 -0.22 7 1 0.06 0.00 0.07 -0.11 -0.05 -0.17 -0.29 0.27 -0.01 8 6 0.05 -0.05 0.06 0.02 -0.00 0.01 -0.00 -0.00 0.00 9 6 -0.08 0.11 -0.15 0.03 0.01 -0.03 0.01 -0.00 0.00 10 6 -0.11 0.01 0.03 -0.08 0.01 0.01 -0.00 0.00 -0.00 11 6 0.01 -0.11 0.18 0.02 -0.02 0.03 -0.00 -0.00 0.00 12 6 0.02 0.04 -0.08 0.04 0.01 -0.02 0.00 -0.01 -0.00 13 1 0.27 0.12 -0.29 0.20 0.00 -0.19 0.02 0.02 0.00 14 1 0.35 -0.23 0.25 0.17 -0.06 0.07 0.00 -0.01 0.00 15 1 -0.12 0.02 0.03 -0.10 0.05 -0.05 -0.01 0.01 -0.02 16 1 0.19 0.19 -0.40 0.20 0.06 -0.17 0.02 0.00 -0.01 17 1 0.36 -0.15 0.12 0.11 -0.09 0.01 -0.01 0.01 0.01 18 1 -0.11 0.13 -0.05 0.31 -0.38 0.14 -0.05 0.27 0.04 19 1 -0.05 0.01 -0.06 0.25 -0.18 0.19 0.00 0.11 -0.01 20 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 0.02 -0.01 0.02 -0.26 0.06 -0.06 -0.09 -0.28 -0.17 28 29 30 A A A Frequencies -- 1092.9185 1121.4962 1184.1560 Red. masses -- 1.5653 1.5882 1.1422 Frc consts -- 1.1016 1.1769 0.9436 IR Inten -- 3.0527 3.6659 0.3566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.06 -0.04 0.02 0.01 -0.00 -0.00 0.01 2 6 0.00 -0.03 0.02 0.01 -0.09 0.04 0.01 0.00 -0.00 3 6 0.06 0.04 -0.06 0.06 0.07 -0.08 -0.01 -0.00 0.00 4 6 -0.04 -0.03 0.04 -0.04 -0.04 0.06 0.00 0.00 -0.00 5 1 0.15 0.03 -0.06 0.17 0.04 -0.08 -0.01 -0.00 0.01 6 1 0.21 0.04 0.07 0.27 0.05 0.09 -0.01 -0.01 -0.00 7 1 -0.21 0.08 -0.22 -0.22 0.09 -0.23 0.02 -0.01 0.02 8 6 0.07 0.02 -0.06 -0.07 -0.01 0.03 -0.02 0.01 -0.01 9 6 -0.05 0.03 -0.03 0.05 -0.02 0.02 0.04 0.01 -0.04 10 6 0.00 -0.04 0.07 -0.02 0.03 -0.04 0.01 -0.04 0.06 11 6 0.04 0.02 -0.05 -0.02 -0.01 0.02 -0.05 0.02 -0.01 12 6 -0.08 0.03 -0.03 0.07 -0.01 -0.01 0.01 0.00 -0.01 13 1 -0.25 -0.00 0.12 0.31 0.05 -0.22 0.13 0.04 -0.12 14 1 0.25 -0.05 -0.02 -0.11 0.02 0.01 -0.44 0.15 -0.08 15 1 0.07 -0.23 0.36 -0.08 0.19 -0.29 0.13 -0.36 0.54 16 1 -0.18 0.00 0.08 0.18 0.01 -0.09 0.37 0.11 -0.32 17 1 0.34 -0.07 -0.02 -0.30 0.10 0.00 -0.17 0.06 -0.04 18 1 0.00 -0.28 0.01 -0.06 -0.30 -0.02 0.00 0.01 0.00 19 1 -0.12 0.32 0.11 -0.13 0.38 0.14 -0.01 -0.00 -0.01 20 35 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 21 1 -0.28 0.04 0.02 -0.06 0.08 0.12 -0.04 -0.05 -0.03 31 32 33 A A A Frequencies -- 1199.0758 1206.5764 1224.2820 Red. masses -- 1.2142 1.1513 2.3701 Frc consts -- 1.0286 0.9876 2.0931 IR Inten -- 17.7801 0.6883 16.1823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.01 -0.05 0.01 0.01 0.27 -0.02 -0.06 2 6 -0.04 -0.04 -0.04 0.01 -0.00 -0.01 -0.15 -0.00 0.02 3 6 0.03 0.01 0.03 -0.00 0.00 0.00 0.05 -0.01 0.03 4 6 -0.02 -0.02 -0.01 0.00 -0.00 -0.00 -0.03 -0.03 0.00 5 1 0.05 -0.01 0.01 -0.00 -0.00 0.01 0.06 -0.00 -0.00 6 1 -0.03 0.06 -0.03 -0.00 0.00 -0.00 0.02 0.05 -0.00 7 1 -0.08 0.05 -0.03 0.00 0.00 0.01 -0.12 0.05 -0.09 8 6 0.01 -0.02 0.02 0.05 -0.02 0.01 0.04 -0.00 -0.01 9 6 0.02 -0.01 0.01 -0.03 -0.02 0.04 -0.08 0.03 -0.02 10 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.02 -0.00 -0.00 11 6 0.03 0.00 -0.02 -0.04 0.02 -0.02 -0.07 -0.02 0.06 12 6 -0.03 -0.01 0.03 0.04 0.01 -0.03 0.05 0.01 -0.03 13 1 -0.08 -0.02 0.07 0.39 0.10 -0.34 -0.05 -0.03 0.06 14 1 0.08 -0.02 -0.01 -0.42 0.15 -0.09 -0.38 0.08 0.01 15 1 0.03 -0.07 0.11 -0.01 -0.01 0.02 0.01 -0.00 0.00 16 1 0.15 0.03 -0.11 -0.31 -0.10 0.28 -0.29 -0.03 0.15 17 1 0.14 -0.04 0.06 0.51 -0.19 0.10 -0.22 0.11 -0.06 18 1 0.04 -0.01 0.03 0.00 -0.01 0.00 -0.04 0.01 0.00 19 1 0.06 -0.02 0.03 -0.00 0.00 -0.01 0.15 -0.09 0.12 20 35 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.69 0.54 0.30 0.10 -0.01 -0.00 -0.14 0.59 0.30 34 35 36 A A A Frequencies -- 1290.4347 1330.6089 1353.6330 Red. masses -- 1.6467 1.7632 1.7007 Frc consts -- 1.6156 1.8393 1.8361 IR Inten -- 0.8979 2.1377 2.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.12 0.01 0.07 -0.12 0.04 0.00 -0.01 2 6 0.06 -0.05 -0.04 -0.04 -0.02 0.05 -0.07 0.02 0.04 3 6 -0.04 -0.01 0.07 -0.01 -0.01 0.01 -0.00 0.01 -0.02 4 6 0.05 0.01 -0.07 0.05 0.02 -0.06 0.01 0.01 -0.02 5 1 -0.09 -0.04 0.12 -0.07 -0.03 0.09 0.00 -0.01 0.03 6 1 -0.23 -0.01 -0.11 -0.18 -0.02 -0.09 -0.05 -0.00 -0.03 7 1 0.11 0.03 0.17 0.13 0.01 0.15 0.06 -0.01 0.05 8 6 -0.05 0.03 -0.03 0.09 -0.03 0.02 -0.11 0.03 -0.00 9 6 0.05 0.01 -0.04 -0.07 -0.02 0.06 0.05 0.01 -0.04 10 6 0.00 -0.02 0.04 -0.02 0.05 -0.07 0.02 -0.06 0.10 11 6 -0.04 0.03 -0.03 0.08 -0.04 0.03 -0.07 0.01 0.01 12 6 0.02 0.02 -0.04 -0.05 -0.02 0.05 0.11 0.02 -0.07 13 1 0.16 0.06 -0.16 -0.03 -0.02 0.03 -0.36 -0.12 0.35 14 1 0.19 -0.05 0.01 -0.20 0.06 -0.02 -0.17 0.05 -0.01 15 1 -0.02 0.05 -0.07 0.02 -0.05 0.08 -0.06 0.15 -0.24 16 1 -0.10 -0.03 0.09 0.10 0.03 -0.09 0.08 0.02 -0.07 17 1 -0.12 0.06 -0.04 -0.03 0.01 -0.00 0.41 -0.16 0.10 18 1 0.33 -0.13 0.18 0.43 -0.39 0.20 0.21 -0.24 0.08 19 1 -0.26 0.14 -0.17 -0.42 0.39 -0.17 -0.18 0.20 -0.05 20 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 21 1 -0.28 0.52 0.19 -0.12 -0.05 0.03 0.28 -0.25 -0.04 37 38 39 A A A Frequencies -- 1365.7297 1386.7720 1418.5357 Red. masses -- 1.3215 1.3042 1.2142 Frc consts -- 1.4523 1.4777 1.4395 IR Inten -- 5.2009 2.8398 3.7501 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.04 -0.04 0.05 -0.00 0.00 -0.00 2 6 0.01 0.02 0.02 -0.09 0.04 0.01 0.01 -0.01 -0.01 3 6 -0.10 0.10 -0.05 0.03 -0.01 -0.01 0.00 0.01 0.01 4 6 0.00 -0.06 -0.02 -0.01 0.02 -0.01 -0.11 0.03 -0.07 5 1 0.12 -0.03 0.08 0.04 0.02 0.03 0.45 0.11 0.38 6 1 0.01 0.13 -0.04 0.04 -0.04 0.01 0.50 -0.21 0.09 7 1 -0.07 0.09 0.07 0.08 -0.06 0.06 0.30 -0.30 0.36 8 6 0.01 -0.00 -0.00 0.03 -0.01 0.01 -0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 0.03 0.02 -0.04 -0.01 -0.00 0.01 10 6 -0.00 0.00 -0.01 -0.00 0.01 -0.02 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 -0.06 0.02 -0.01 0.01 -0.00 -0.00 12 6 -0.01 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 13 1 0.04 0.01 -0.04 0.20 0.05 -0.18 -0.02 -0.00 0.01 14 1 0.04 -0.01 0.01 0.27 -0.09 0.05 -0.03 0.01 -0.01 15 1 0.01 -0.02 0.03 0.05 -0.12 0.19 -0.01 0.02 -0.03 16 1 -0.04 -0.01 0.03 -0.25 -0.06 0.20 0.03 0.01 -0.03 17 1 -0.08 0.03 -0.02 -0.33 0.11 -0.06 0.03 -0.01 0.00 18 1 0.49 -0.41 0.20 0.00 -0.14 0.01 -0.02 0.01 0.01 19 1 0.45 -0.41 0.25 -0.19 0.20 -0.11 0.02 -0.02 -0.01 20 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.07 -0.11 -0.03 0.54 -0.33 -0.08 -0.06 0.07 0.03 40 41 42 A A A Frequencies -- 1489.3357 1495.2634 1496.4284 Red. masses -- 1.7796 1.0466 1.1285 Frc consts -- 2.3257 1.3787 1.4889 IR Inten -- 8.3898 7.4352 4.8905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.10 0.00 -0.01 0.01 -0.00 0.03 -0.04 2 6 0.02 -0.03 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.01 3 6 -0.02 -0.02 -0.02 0.01 0.00 -0.02 0.03 0.02 0.02 4 6 -0.00 0.01 0.00 0.03 0.02 -0.03 0.00 -0.03 -0.03 5 1 0.08 0.02 0.09 -0.33 -0.15 0.58 -0.33 -0.10 -0.00 6 1 -0.09 -0.15 0.01 0.11 -0.54 0.09 0.37 0.23 0.01 7 1 0.01 -0.08 -0.14 -0.25 0.32 -0.16 -0.12 0.35 0.41 8 6 -0.06 -0.02 0.06 0.01 0.00 -0.01 -0.03 -0.00 0.02 9 6 0.11 -0.01 -0.03 -0.01 0.00 0.00 0.04 -0.01 -0.00 10 6 -0.03 0.06 -0.08 0.00 -0.01 0.01 -0.01 0.02 -0.03 11 6 -0.10 0.00 0.04 0.01 0.00 -0.00 -0.04 0.00 0.01 12 6 0.08 -0.03 0.01 -0.01 0.00 -0.00 0.02 -0.01 0.01 13 1 -0.07 -0.08 0.15 0.01 0.01 -0.02 -0.03 -0.02 0.06 14 1 0.25 -0.13 0.11 -0.02 0.01 -0.01 0.09 -0.05 0.04 15 1 0.09 -0.27 0.42 -0.01 0.03 -0.04 0.03 -0.09 0.14 16 1 -0.21 -0.11 0.26 0.02 0.01 -0.03 -0.05 -0.03 0.07 17 1 0.12 -0.09 0.10 -0.01 0.01 -0.01 0.07 -0.04 0.04 18 1 0.24 0.26 -0.01 0.02 0.06 -0.03 -0.29 -0.26 -0.01 19 1 -0.00 0.13 0.33 0.04 0.02 0.10 0.02 -0.15 -0.36 20 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 -0.22 0.08 0.03 0.05 -0.03 -0.01 -0.10 0.03 0.01 43 44 45 A A A Frequencies -- 1509.6706 1531.2580 1622.3037 Red. masses -- 1.0970 2.1512 5.2174 Frc consts -- 1.4730 2.9718 8.0903 IR Inten -- 6.1699 5.9202 0.6229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.13 -0.01 -0.04 -0.07 0.16 -0.23 2 6 -0.01 0.00 -0.01 -0.03 0.00 0.01 0.02 -0.03 0.02 3 6 -0.01 -0.06 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.20 -0.06 -0.12 0.02 0.01 -0.01 0.01 0.00 0.00 6 1 0.30 0.29 -0.01 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 7 1 -0.03 0.22 0.38 0.01 -0.02 -0.02 -0.00 -0.00 -0.01 8 6 0.01 0.00 -0.01 -0.09 0.05 -0.06 0.15 -0.11 0.12 9 6 -0.02 0.00 0.00 -0.08 -0.05 0.11 0.01 0.10 -0.18 10 6 0.00 -0.01 0.01 0.10 -0.01 -0.03 0.07 -0.19 0.29 11 6 0.01 0.00 -0.01 -0.13 0.06 -0.06 -0.11 0.11 -0.14 12 6 -0.01 0.00 -0.00 -0.05 -0.05 0.10 -0.04 -0.09 0.16 13 1 0.02 0.01 -0.03 0.38 0.06 -0.26 0.27 -0.01 -0.09 14 1 -0.03 0.02 -0.02 0.47 -0.14 0.05 0.24 0.00 -0.09 15 1 -0.01 0.04 -0.06 0.12 -0.01 -0.02 -0.10 0.27 -0.41 16 1 0.02 0.01 -0.03 0.37 0.08 -0.27 -0.24 0.05 0.02 17 1 -0.03 0.02 -0.02 0.43 -0.12 0.03 -0.33 0.05 0.04 18 1 0.30 0.41 -0.05 0.04 0.00 0.01 -0.00 -0.02 0.01 19 1 -0.08 0.25 0.46 -0.01 0.02 0.04 0.01 -0.01 -0.01 20 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.06 -0.03 -0.01 -0.04 -0.00 0.01 -0.22 0.06 0.03 46 47 48 A A A Frequencies -- 1640.4010 3029.5299 3035.8483 Red. masses -- 5.3284 1.0646 1.0373 Frc consts -- 8.4478 5.7567 5.6326 IR Inten -- 0.3913 18.3980 26.6382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.01 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.02 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.01 -0.04 -0.06 -0.00 -0.00 -0.01 4 6 -0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.03 0.02 5 1 -0.01 -0.00 -0.00 0.04 -0.16 -0.02 -0.17 0.67 0.09 6 1 0.01 -0.00 0.00 0.00 -0.00 -0.03 0.10 -0.09 -0.50 7 1 0.00 0.00 0.00 0.03 0.03 -0.01 -0.35 -0.27 0.13 8 6 0.28 -0.05 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 -0.24 -0.03 0.14 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.13 0.01 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.27 0.05 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.27 0.03 -0.15 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.27 -0.13 0.32 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.28 -0.15 0.14 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.16 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.21 0.11 -0.26 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.32 0.15 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 1 -0.02 0.02 -0.01 -0.20 0.17 0.84 -0.03 0.02 0.12 19 1 -0.00 -0.01 -0.01 0.31 0.26 -0.13 0.03 0.02 -0.01 20 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 1 0.01 0.01 -0.00 0.01 0.03 -0.07 0.00 0.01 -0.01 49 50 51 A A A Frequencies -- 3066.1846 3094.9230 3113.7548 Red. masses -- 1.0976 1.0990 1.1027 Frc consts -- 6.0799 6.2022 6.2988 IR Inten -- 9.6038 31.1397 19.2936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 3 6 -0.06 -0.04 0.05 -0.00 -0.01 -0.01 -0.01 -0.01 0.01 4 6 0.01 0.01 -0.01 -0.00 -0.08 -0.05 -0.06 -0.04 0.06 5 1 0.01 -0.03 -0.01 -0.17 0.65 0.07 -0.03 0.08 0.02 6 1 -0.02 0.02 0.11 -0.12 0.09 0.60 0.09 -0.11 -0.55 7 1 -0.17 -0.13 0.06 0.30 0.20 -0.12 0.60 0.44 -0.20 8 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 14 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.08 -0.09 -0.37 -0.02 0.02 0.09 0.02 -0.02 -0.12 19 1 0.64 0.55 -0.24 0.06 0.05 -0.02 0.15 0.12 -0.05 20 35 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 21 1 -0.01 -0.05 0.11 0.00 0.01 -0.02 -0.01 -0.05 0.11 52 53 54 A A A Frequencies -- 3130.0735 3157.3256 3162.5910 Red. masses -- 1.0881 1.0864 1.0868 Frc consts -- 6.2810 6.3809 6.4046 IR Inten -- 6.0592 5.0343 0.3133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.01 0.03 -0.07 0.00 0.00 -0.01 -0.00 -0.00 0.00 3 6 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 1 -0.01 0.01 0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.05 -0.04 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 0.01 0.02 0.03 -0.05 -0.01 -0.02 0.03 9 6 -0.00 0.00 -0.00 0.03 -0.02 0.02 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.02 0.00 0.01 -0.03 0.00 0.01 11 6 -0.00 0.00 -0.00 0.01 0.01 -0.02 0.02 0.02 -0.04 12 6 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.03 -0.02 0.03 13 1 -0.00 -0.00 0.00 -0.09 0.07 -0.09 -0.37 0.28 -0.33 14 1 -0.00 -0.00 0.00 -0.08 -0.11 0.21 -0.19 -0.26 0.52 15 1 -0.00 -0.00 0.00 0.29 -0.02 -0.08 0.32 -0.02 -0.09 16 1 0.01 -0.01 0.01 -0.32 0.24 -0.29 0.02 -0.01 0.02 17 1 0.03 0.04 -0.07 -0.23 -0.33 0.63 0.13 0.19 -0.36 18 1 -0.03 0.03 0.13 -0.00 0.00 0.01 0.00 -0.00 -0.01 19 1 -0.07 -0.06 0.02 -0.00 -0.00 0.00 0.01 0.01 -0.00 20 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 -0.10 -0.40 0.88 -0.01 -0.03 0.07 0.00 0.01 -0.03 55 56 57 A A A Frequencies -- 3171.3090 3179.1350 3188.5824 Red. masses -- 1.0901 1.0938 1.0975 Frc consts -- 6.4596 6.5132 6.5744 IR Inten -- 8.4311 23.3273 12.3668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.01 -0.01 0.03 0.01 0.01 -0.02 0.01 0.01 -0.01 9 6 0.02 -0.02 0.02 -0.03 0.03 -0.03 -0.03 0.02 -0.03 10 6 -0.05 0.00 0.01 -0.01 -0.00 0.01 -0.06 0.00 0.02 11 6 0.00 -0.00 0.00 0.02 0.02 -0.04 -0.01 -0.02 0.04 12 6 -0.03 0.02 -0.03 -0.03 0.02 -0.03 0.02 -0.01 0.01 13 1 0.37 -0.28 0.34 0.33 -0.25 0.30 -0.17 0.13 -0.15 14 1 0.01 0.02 -0.04 -0.17 -0.24 0.47 0.15 0.22 -0.42 15 1 0.57 -0.04 -0.16 0.11 -0.00 -0.04 0.62 -0.04 -0.17 16 1 -0.27 0.20 -0.23 0.38 -0.29 0.34 0.31 -0.24 0.28 17 1 0.12 0.17 -0.32 -0.08 -0.11 0.21 -0.05 -0.07 0.14 18 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 20 35 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 1 0.00 0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.01 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 35 and mass 78.91834 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 198.00441 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1125.230889 3191.680489 3639.735651 X 0.997994 -0.062658 -0.009094 Y 0.062057 0.996514 -0.055759 Z 0.012556 0.055083 0.998403 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07697 0.02714 0.02380 Rotational constants (GHZ): 1.60389 0.56545 0.49584 1 imaginary frequencies ignored. Zero-point vibrational energy 459083.1 (Joules/Mol) 109.72349 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.49 130.19 257.41 276.29 342.07 (Kelvin) 386.57 473.70 562.62 594.94 765.46 827.83 899.65 937.11 1019.06 1092.11 1119.16 1193.36 1223.20 1277.98 1342.19 1406.57 1435.33 1468.41 1508.84 1532.58 1554.70 1572.47 1613.58 1703.74 1725.20 1735.99 1761.47 1856.65 1914.45 1947.58 1964.98 1995.26 2040.96 2142.82 2151.35 2153.03 2172.08 2203.14 2334.13 2360.17 4358.82 4367.91 4411.56 4452.90 4480.00 4503.48 4542.69 4550.26 4562.81 4574.07 4587.66 Zero-point correction= 0.174856 (Hartree/Particle) Thermal correction to Energy= 0.184000 Thermal correction to Enthalpy= 0.184944 Thermal correction to Gibbs Free Energy= 0.138925 Sum of electronic and zero-point Energies= -2923.652629 Sum of electronic and thermal Energies= -2923.643485 Sum of electronic and thermal Enthalpies= -2923.642541 Sum of electronic and thermal Free Energies= -2923.688560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.462 34.851 96.855 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.754 Rotational 0.889 2.981 30.948 Vibrational 113.684 28.889 24.153 Vibration 1 0.595 1.980 5.128 Vibration 2 0.602 1.956 3.649 Vibration 3 0.629 1.868 2.340 Vibration 4 0.634 1.851 2.208 Vibration 5 0.656 1.783 1.820 Vibration 6 0.673 1.731 1.605 Vibration 7 0.712 1.617 1.264 Vibration 8 0.759 1.489 0.996 Vibration 9 0.777 1.441 0.914 Vibration 10 0.887 1.179 0.583 Vibration 11 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.125577D-63 -63.901089 -147.137695 Total V=0 0.336349D+17 16.526790 38.054340 Vib (Bot) 0.886000D-78 -78.052566 -179.722676 Vib (Bot) 1 0.484026D+01 0.684869 1.576968 Vib (Bot) 2 0.227199D+01 0.356406 0.820654 Vib (Bot) 3 0.112308D+01 0.050410 0.116073 Vib (Bot) 4 0.104144D+01 0.017636 0.040608 Vib (Bot) 5 0.825571D+00 -0.083245 -0.191680 Vib (Bot) 6 0.719777D+00 -0.142802 -0.328814 Vib (Bot) 7 0.567770D+00 -0.245827 -0.566038 Vib (Bot) 8 0.458771D+00 -0.338404 -0.779205 Vib (Bot) 9 0.426737D+00 -0.369840 -0.851587 Vib (Bot) 10 0.300039D+00 -0.522822 -1.203841 Vib (Bot) 11 0.266066D+00 -0.575011 -1.324011 Vib (V=0) 0.237308D+03 2.375313 5.469360 Vib (V=0) 1 0.536601D+01 0.729652 1.680086 Vib (V=0) 2 0.282635D+01 0.451227 1.038987 Vib (V=0) 3 0.172935D+01 0.237883 0.547746 Vib (V=0) 4 0.165525D+01 0.218864 0.503953 Vib (V=0) 5 0.146518D+01 0.165890 0.381977 Vib (V=0) 6 0.137640D+01 0.138745 0.319472 Vib (V=0) 7 0.125655D+01 0.099179 0.228367 Vib (V=0) 8 0.117858D+01 0.071359 0.164310 Vib (V=0) 9 0.115735D+01 0.063463 0.146130 Vib (V=0) 10 0.108312D+01 0.034675 0.079842 Vib (V=0) 11 0.106638D+01 0.027914 0.064274 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.109513D+09 8.039466 18.511555 Rotational 0.129423D+07 6.112011 14.073426 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000671 -0.000005660 -0.000005829 2 6 -0.000025267 0.000008790 -0.000002809 3 6 0.000007875 -0.000002906 0.000012741 4 6 0.000006173 0.000001026 -0.000004209 5 1 0.000002470 0.000001010 0.000001158 6 1 0.000001116 -0.000003050 -0.000000671 7 1 0.000002372 0.000000927 -0.000000480 8 6 0.000001026 0.000004414 0.000014750 9 6 0.000004021 0.000002302 -0.000009898 10 6 -0.000005746 -0.000006229 0.000000652 11 6 0.000003188 0.000000973 0.000005877 12 6 0.000003719 0.000003096 -0.000003347 13 1 -0.000000639 0.000000359 0.000001721 14 1 0.000000840 -0.000000840 -0.000000602 15 1 -0.000000144 -0.000000043 0.000000194 16 1 -0.000001123 0.000000200 0.000000762 17 1 -0.000001163 0.000000862 -0.000000587 18 1 -0.000002110 0.000002981 -0.000003348 19 1 0.000005000 0.000002553 -0.000001549 20 35 0.000003202 -0.000009869 -0.000002720 21 1 -0.000004139 -0.000000895 -0.000001807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025267 RMS 0.000005375 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021229 RMS 0.000004296 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 --- -0.00341 0.00273 0.00315 0.01606 0.01673 Eigenvalues --- 0.01733 0.02086 0.02290 0.02441 0.02624 Eigenvalues --- 0.02807 0.02865 0.03251 0.03363 0.03936 Eigenvalues --- 0.04438 0.04618 0.05593 0.07738 0.09626 Eigenvalues --- 0.10931 0.11488 0.11675 0.11954 0.12079 Eigenvalues --- 0.12367 0.12422 0.12830 0.13879 0.16161 Eigenvalues --- 0.16998 0.18763 0.19332 0.19598 0.20302 Eigenvalues --- 0.20930 0.25154 0.28022 0.28594 0.31067 Eigenvalues --- 0.32664 0.32783 0.33583 0.33642 0.34251 Eigenvalues --- 0.34613 0.35214 0.35500 0.35549 0.35668 Eigenvalues --- 0.35774 0.35809 0.40860 0.41195 0.45770 Eigenvalues --- 0.46075 0.50436 Eigenvectors required to have negative eigenvalues: D18 D15 D21 D19 D20 1 0.35662 0.35088 0.34309 0.32839 0.32460 D16 D17 D22 D23 D24 1 0.32266 0.31886 0.31487 0.31107 -0.05249 Angle between quadratic step and forces= 85.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028064 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83527 -0.00000 0.00000 0.00001 0.00001 2.83528 R2 2.63718 -0.00001 0.00000 -0.00003 -0.00003 2.63715 R3 2.64247 0.00000 0.00000 0.00001 0.00001 2.64249 R4 2.93230 0.00002 0.00000 0.00010 0.00010 2.93240 R5 3.85316 -0.00001 0.00000 -0.00016 -0.00016 3.85300 R6 2.04995 0.00000 0.00000 0.00001 0.00001 2.04996 R7 2.89020 0.00000 0.00000 -0.00001 -0.00001 2.89019 R8 2.06676 -0.00000 0.00000 -0.00001 -0.00001 2.06675 R9 2.06298 0.00000 0.00000 0.00001 0.00001 2.06299 R10 2.06505 0.00000 0.00000 0.00001 0.00001 2.06505 R11 2.06115 -0.00000 0.00000 -0.00001 -0.00001 2.06114 R12 2.05991 -0.00000 0.00000 0.00000 0.00000 2.05991 R13 2.62927 0.00001 0.00000 0.00003 0.00003 2.62930 R14 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R15 2.62569 -0.00000 0.00000 -0.00002 -0.00002 2.62566 R16 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R17 2.63283 0.00000 0.00000 0.00002 0.00002 2.63285 R18 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R19 2.62230 -0.00000 0.00000 -0.00002 -0.00002 2.62228 R20 2.04767 0.00000 0.00000 0.00000 0.00000 2.04767 R21 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 A1 2.08813 0.00000 0.00000 0.00001 0.00001 2.08814 A2 2.12493 -0.00000 0.00000 -0.00003 -0.00003 2.12491 A3 2.07004 0.00000 0.00000 0.00002 0.00002 2.07006 A4 2.01636 -0.00002 0.00000 -0.00012 -0.00012 2.01623 A5 1.88354 0.00001 0.00000 0.00007 0.00007 1.88361 A6 1.90498 0.00000 0.00000 -0.00001 -0.00001 1.90498 A7 1.98009 0.00001 0.00000 0.00004 0.00004 1.98013 A8 1.91826 0.00001 0.00000 0.00001 0.00001 1.91827 A9 1.73967 -0.00001 0.00000 0.00003 0.00003 1.73970 A10 2.08546 0.00001 0.00000 0.00003 0.00003 2.08549 A11 1.85726 -0.00001 0.00000 -0.00004 -0.00004 1.85722 A12 1.87333 -0.00000 0.00000 0.00001 0.00001 1.87334 A13 1.89136 -0.00000 0.00000 0.00005 0.00005 1.89141 A14 1.89485 -0.00001 0.00000 -0.00006 -0.00006 1.89479 A15 1.84811 0.00000 0.00000 0.00001 0.00001 1.84812 A16 1.90482 0.00000 0.00000 0.00001 0.00001 1.90483 A17 1.95249 -0.00000 0.00000 -0.00004 -0.00004 1.95245 A18 1.95271 0.00000 0.00000 0.00004 0.00004 1.95275 A19 1.88584 -0.00000 0.00000 -0.00001 -0.00001 1.88583 A20 1.88728 -0.00000 0.00000 -0.00001 -0.00001 1.88727 A21 1.87842 0.00000 0.00000 0.00000 0.00000 1.87842 A22 2.10931 -0.00000 0.00000 -0.00001 -0.00001 2.10930 A23 2.08484 0.00000 0.00000 0.00002 0.00002 2.08486 A24 2.08904 0.00000 0.00000 -0.00001 -0.00001 2.08903 A25 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A26 2.09076 -0.00000 0.00000 -0.00001 -0.00001 2.09075 A27 2.09762 0.00000 0.00000 0.00001 0.00001 2.09763 A28 2.08779 0.00000 0.00000 0.00000 0.00000 2.08779 A29 2.09838 0.00000 0.00000 0.00001 0.00001 2.09838 A30 2.09702 -0.00000 0.00000 -0.00001 -0.00001 2.09701 A31 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A32 2.09464 -0.00000 0.00000 -0.00001 -0.00001 2.09463 A33 2.09004 0.00000 0.00000 0.00001 0.00001 2.09004 A34 2.10590 -0.00000 0.00000 -0.00001 -0.00001 2.10589 A35 2.09111 -0.00000 0.00000 -0.00002 -0.00002 2.09109 A36 2.08607 0.00000 0.00000 0.00003 0.00003 2.08610 D1 2.26396 -0.00000 0.00000 -0.00028 -0.00028 2.26368 D2 -1.78232 0.00000 0.00000 -0.00026 -0.00026 -1.78258 D3 0.09239 -0.00000 0.00000 -0.00020 -0.00020 0.09219 D4 -0.86333 -0.00000 0.00000 -0.00023 -0.00023 -0.86356 D5 1.37358 0.00000 0.00000 -0.00021 -0.00021 1.37336 D6 -3.03490 0.00000 0.00000 -0.00015 -0.00015 -3.03505 D7 -3.12153 0.00000 0.00000 0.00009 0.00009 -3.12144 D8 0.02145 0.00000 0.00000 0.00008 0.00008 0.02153 D9 0.00621 0.00000 0.00000 0.00004 0.00004 0.00625 D10 -3.13399 0.00000 0.00000 0.00002 0.00002 -3.13397 D11 3.12630 -0.00000 0.00000 -0.00010 -0.00010 3.12620 D12 -0.03098 -0.00000 0.00000 -0.00010 -0.00010 -0.03108 D13 -0.00113 -0.00000 0.00000 -0.00005 -0.00005 -0.00118 D14 3.12478 -0.00000 0.00000 -0.00005 -0.00005 3.12472 D15 2.11695 -0.00000 0.00000 0.00043 0.00043 2.11738 D16 -2.02030 0.00000 0.00000 0.00049 0.00049 -2.01981 D17 -0.04787 0.00000 0.00000 0.00048 0.00048 -0.04739 D18 -0.07114 -0.00000 0.00000 0.00040 0.00040 -0.07074 D19 2.07479 0.00000 0.00000 0.00046 0.00046 2.07525 D20 -2.23597 0.00000 0.00000 0.00046 0.00046 -2.23551 D21 -2.00159 -0.00001 0.00000 0.00034 0.00034 -2.00125 D22 0.14434 -0.00000 0.00000 0.00040 0.00040 0.14474 D23 2.11677 -0.00000 0.00000 0.00039 0.00039 2.11716 D24 -3.13852 0.00000 0.00000 -0.00004 -0.00004 -3.13855 D25 -1.05252 0.00000 0.00000 -0.00006 -0.00006 -1.05259 D26 1.05673 0.00000 0.00000 -0.00006 -0.00006 1.05668 D27 1.01552 -0.00000 0.00000 -0.00005 -0.00005 1.01547 D28 3.10151 -0.00000 0.00000 -0.00008 -0.00008 3.10143 D29 -1.07242 -0.00000 0.00000 -0.00007 -0.00007 -1.07249 D30 -0.98413 0.00000 0.00000 -0.00005 -0.00005 -0.98419 D31 1.10186 0.00000 0.00000 -0.00008 -0.00008 1.10178 D32 -3.07207 0.00000 0.00000 -0.00007 -0.00007 -3.07214 D33 -0.00643 -0.00000 0.00000 -0.00002 -0.00002 -0.00645 D34 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D35 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D36 -0.00624 0.00000 0.00000 0.00001 0.00001 -0.00622 D37 0.00149 0.00000 0.00000 -0.00001 -0.00001 0.00148 D38 -3.13892 0.00000 0.00000 -0.00000 -0.00000 -3.13892 D39 3.14149 -0.00000 0.00000 -0.00002 -0.00002 3.14147 D40 0.00108 -0.00000 0.00000 -0.00001 -0.00001 0.00107 D41 0.00354 -0.00000 0.00000 0.00001 0.00001 0.00354 D42 -3.13628 -0.00000 0.00000 0.00001 0.00001 -3.13627 D43 -3.13924 -0.00000 0.00000 -0.00000 -0.00000 -3.13924 D44 0.00413 -0.00000 0.00000 0.00000 0.00000 0.00413 D45 -0.00371 0.00000 0.00000 0.00002 0.00002 -0.00369 D46 -3.12967 0.00000 0.00000 0.00003 0.00003 -3.12964 D47 3.13611 0.00000 0.00000 0.00002 0.00002 3.13612 D48 0.01015 0.00000 0.00000 0.00002 0.00002 0.01017 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000963 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-2.576922D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5004 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3983 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5517 -DE/DX = 0.0 ! ! R5 R(2,20) 2.039 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0848 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5294 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0937 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0917 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0907 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0901 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3914 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3895 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3932 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3877 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6411 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.7496 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6044 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.5287 -DE/DX = 0.0 ! ! A5 A(1,2,20) 107.9189 -DE/DX = 0.0 ! ! A6 A(1,2,21) 109.1475 -DE/DX = 0.0 ! ! A7 A(3,2,20) 113.4508 -DE/DX = 0.0 ! ! A8 A(3,2,21) 109.9083 -DE/DX = 0.0 ! ! A9 A(20,2,21) 99.6757 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.4879 -DE/DX = 0.0 ! ! A11 A(2,3,18) 106.4131 -DE/DX = 0.0 ! ! A12 A(2,3,19) 107.334 -DE/DX = 0.0 ! ! A13 A(4,3,18) 108.3671 -DE/DX = 0.0 ! ! A14 A(4,3,19) 108.567 -DE/DX = 0.0 ! ! A15 A(18,3,19) 105.889 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.1382 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.8695 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.882 -DE/DX = 0.0 ! ! A19 A(5,4,6) 108.0505 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.1334 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.6256 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8545 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4526 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6929 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0234 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7915 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.185 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6213 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2282 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1504 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2358 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0139 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7502 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6593 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8115 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5231 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 129.7152 -DE/DX = 0.0 ! ! D2 D(8,1,2,20) -102.1194 -DE/DX = 0.0 ! ! D3 D(8,1,2,21) 5.2935 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -49.4653 -DE/DX = 0.0 ! ! D5 D(12,1,2,20) 78.7001 -DE/DX = 0.0 ! ! D6 D(12,1,2,21) -173.887 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -178.8506 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.2291 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.3556 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5646 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 179.1237 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -1.7748 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.065 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 179.0365 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 121.2922 -DE/DX = 0.0 ! ! D16 D(1,2,3,18) -115.7549 -DE/DX = 0.0 ! ! D17 D(1,2,3,19) -2.743 -DE/DX = 0.0 ! ! D18 D(20,2,3,4) -4.0763 -DE/DX = 0.0 ! ! D19 D(20,2,3,18) 118.8767 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) -128.1114 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) -114.6828 -DE/DX = 0.0 ! ! D22 D(21,2,3,18) 8.2702 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 121.282 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -179.8237 -DE/DX = 0.0 ! ! D25 D(2,3,4,6) -60.3051 -DE/DX = 0.0 ! ! D26 D(2,3,4,7) 60.5464 -DE/DX = 0.0 ! ! D27 D(18,3,4,5) 58.185 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) 177.7036 -DE/DX = 0.0 ! ! D29 D(18,3,4,7) -61.4449 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) -56.3867 -DE/DX = 0.0 ! ! D31 D(19,3,4,6) 63.1319 -DE/DX = 0.0 ! ! D32 D(19,3,4,7) -176.0165 -DE/DX = 0.0 ! ! D33 D(1,8,9,10) -0.3687 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7226 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5514 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.3574 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0855 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8466 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.9939 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0618 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2026 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.6957 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.8653 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2365 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.2128 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.3169 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.6857 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.5816 -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 0.919730D+00 0.233772D+01 0.779780D+01 x 0.610516D+00 0.155178D+01 0.517617D+01 y -0.594616D+00 -0.151136D+01 -0.504136D+01 z -0.345842D+00 -0.879043D+00 -0.293217D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.129591D+03 0.192034D+02 0.213666D+02 aniso 0.548455D+02 0.812727D+01 0.904280D+01 xx 0.114262D+03 0.169318D+02 0.188392D+02 yx 0.822604D+01 0.121897D+01 0.135629D+01 yy 0.114091D+03 0.169066D+02 0.188111D+02 zx -0.761516D+00 -0.112845D+00 -0.125557D+00 zy 0.148866D+02 0.220597D+01 0.245447D+01 zz 0.160420D+03 0.237717D+02 0.264496D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00032479 -0.00742817 0.00037414 6 1.88640042 1.81844398 -1.06977390 6 4.52247166 1.80959252 0.21453776 6 6.87328390 1.23697289 -1.36629163 1 8.54082590 1.30880221 -0.15033145 1 6.78619484 -0.63667383 -2.22080008 1 7.12842809 2.60423261 -2.88574069 6 -2.41073761 0.84045248 0.65286918 6 -4.18272372 -0.80156717 1.69060905 6 -3.56782533 -3.32489398 2.07654996 6 -1.17065554 -4.19494993 1.42203884 6 0.59678618 -2.55068550 0.39783026 1 2.44790152 -3.25535382 -0.12294462 1 -0.68141060 -6.16247444 1.70917811 1 -4.94435241 -4.61001019 2.87983258 1 -6.04196488 -0.10651760 2.19317053 1 -2.90607430 2.80487419 0.34323565 1 4.75700165 3.67201204 1.07933708 1 4.43963886 0.46698642 1.77864460 35 2.03567651 1.27132994 -4.88096697 1 1.09386532 3.70843594 -1.02380242 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.919730D+00 0.233772D+01 0.779780D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.919730D+00 0.233772D+01 0.779780D+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 0.129591D+03 0.192034D+02 0.213666D+02 aniso 0.548455D+02 0.812727D+01 0.904280D+01 xx 0.143548D+03 0.212716D+02 0.236679D+02 yx 0.110969D+02 0.164439D+01 0.182963D+01 yy 0.123950D+03 0.183675D+02 0.204365D+02 zx -0.216745D+02 -0.321183D+01 -0.357364D+01 zy -0.161821D+02 -0.239793D+01 -0.266806D+01 zz 0.121275D+03 0.179710D+02 0.199955D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C9H11Br1\ESSELMAN\10-Au g-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C9H11Br 1-bromo-1-phenylpropane\\0,1\C,0.0012405241,0.0 025552057,-0.0027298529\C,0.0026942547,0.0073383645,1.4976222753\C,1.4 035519881,0.0062673474,2.1650018381\C,1.7884086278,1.1460484678,3.1094 211506\H,2.8035372162,0.9787908464,3.4777914052\H,1.7661446696,2.11433 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ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 1 hours 18 minutes 46.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 57.4 seconds. File lengths (MBytes): RWF= 266 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 10 21:03:38 2025.