Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/272944/Gau-162314.inp" -scrdir="/scratch/webmo-1704971/272944/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 162316. 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 FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------- C9H11Br 1-bromo-1-phenylpropane conformer 3 ------------------------------------------- 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 1.50575 B2 1.53226 B3 1.52677 B4 1.09199 B5 1.09094 B6 1.09142 B7 1.39701 B8 1.39126 B9 1.38946 B10 1.39212 B11 1.39706 B12 1.08216 B13 1.0836 B14 1.08342 B15 1.08355 B16 1.08483 B17 1.09268 B18 1.09741 B19 2.02183 B20 1.08686 A1 116.26054 A2 117.44784 A3 109.72475 A4 111.86829 A5 111.30455 A6 118.04569 A7 120.97286 A8 119.99757 A9 119.52155 A10 118.49083 A11 119.69357 A12 119.5917 A13 120.25248 A14 120.24218 A15 119.49003 A16 109.7867 A17 109.22504 A18 111.21102 A19 108.92698 D1 59.99993 D2 178.61848 D3 -61.99918 D4 59.41005 D5 100.91786 D6 -176.76702 D7 -0.47495 D8 -0.18306 D9 0.91243 D10 177.60637 D11 179.61194 D12 -179.51797 D13 179.20906 D14 179.39867 D15 55.12274 D16 -61.26032 D17 -132.57677 D18 -21.83265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5057 estimate D2E/DX2 ! ! R2 R(1,8) 1.397 estimate D2E/DX2 ! ! R3 R(1,12) 1.3971 estimate D2E/DX2 ! ! R4 R(2,3) 1.5323 estimate D2E/DX2 ! ! R5 R(2,20) 2.0218 estimate D2E/DX2 ! ! R6 R(2,21) 1.0869 estimate D2E/DX2 ! ! R7 R(3,4) 1.5268 estimate D2E/DX2 ! ! R8 R(3,18) 1.0927 estimate D2E/DX2 ! ! R9 R(3,19) 1.0974 estimate D2E/DX2 ! ! R10 R(4,5) 1.092 estimate D2E/DX2 ! ! R11 R(4,6) 1.0909 estimate D2E/DX2 ! ! R12 R(4,7) 1.0914 estimate D2E/DX2 ! ! R13 R(8,9) 1.3913 estimate D2E/DX2 ! ! R14 R(8,17) 1.0848 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) 1.3921 estimate D2E/DX2 ! ! R18 R(10,15) 1.0834 estimate D2E/DX2 ! ! R19 R(11,12) 1.3891 estimate D2E/DX2 ! ! R20 R(11,14) 1.0836 estimate D2E/DX2 ! ! R21 R(12,13) 1.0822 estimate D2E/DX2 ! ! A1 A(2,1,8) 118.0457 estimate D2E/DX2 ! ! A2 A(2,1,12) 123.4198 estimate D2E/DX2 ! ! A3 A(8,1,12) 118.4908 estimate D2E/DX2 ! ! A4 A(1,2,3) 116.2605 estimate D2E/DX2 ! ! A5 A(1,2,20) 111.211 estimate D2E/DX2 ! ! A6 A(1,2,21) 108.927 estimate D2E/DX2 ! ! A7 A(3,2,20) 109.711 estimate D2E/DX2 ! ! A8 A(3,2,21) 108.3851 estimate D2E/DX2 ! ! A9 A(20,2,21) 101.2442 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.4478 estimate D2E/DX2 ! ! A11 A(2,3,18) 107.746 estimate D2E/DX2 ! ! A12 A(2,3,19) 105.5885 estimate D2E/DX2 ! ! A13 A(4,3,18) 109.7867 estimate D2E/DX2 ! ! A14 A(4,3,19) 109.225 estimate D2E/DX2 ! ! A15 A(18,3,19) 106.4602 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.7248 estimate D2E/DX2 ! ! A17 A(3,4,6) 111.8683 estimate D2E/DX2 ! ! A18 A(3,4,7) 111.3045 estimate D2E/DX2 ! ! A19 A(5,4,6) 107.632 estimate D2E/DX2 ! ! A20 A(5,4,7) 107.7787 estimate D2E/DX2 ! ! A21 A(6,4,7) 108.3769 estimate D2E/DX2 ! ! A22 A(1,8,9) 120.9729 estimate D2E/DX2 ! ! A23 A(1,8,17) 119.537 estimate D2E/DX2 ! ! A24 A(9,8,17) 119.49 estimate D2E/DX2 ! ! A25 A(8,9,10) 119.9976 estimate D2E/DX2 ! ! A26 A(8,9,16) 119.7575 estimate D2E/DX2 ! ! A27 A(10,9,16) 120.2422 estimate D2E/DX2 ! ! A28 A(9,10,11) 119.5216 estimate D2E/DX2 ! ! A29 A(9,10,15) 120.2525 estimate D2E/DX2 ! ! A30 A(11,10,15) 120.2226 estimate D2E/DX2 ! ! A31 A(10,11,12) 120.3995 estimate D2E/DX2 ! ! A32 A(10,11,14) 120.0073 estimate D2E/DX2 ! ! A33 A(12,11,14) 119.5917 estimate D2E/DX2 ! ! A34 A(1,12,11) 120.6116 estimate D2E/DX2 ! ! A35 A(1,12,13) 119.6936 estimate D2E/DX2 ! ! A36 A(11,12,13) 119.6734 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 100.9179 estimate D2E/DX2 ! ! D2 D(8,1,2,20) -132.5768 estimate D2E/DX2 ! ! D3 D(8,1,2,21) -21.8327 estimate D2E/DX2 ! ! D4 D(12,1,2,3) -76.6385 estimate D2E/DX2 ! ! D5 D(12,1,2,20) 49.8668 estimate D2E/DX2 ! ! D6 D(12,1,2,21) 160.611 estimate D2E/DX2 ! ! D7 D(2,1,8,9) -176.767 estimate D2E/DX2 ! ! D8 D(2,1,8,17) 3.3594 estimate D2E/DX2 ! ! D9 D(12,1,8,9) 0.9124 estimate D2E/DX2 ! ! D10 D(12,1,8,17) -178.9611 estimate D2E/DX2 ! ! D11 D(2,1,12,11) 176.8395 estimate D2E/DX2 ! ! D12 D(2,1,12,13) -4.8475 estimate D2E/DX2 ! ! D13 D(8,1,12,11) -0.7067 estimate D2E/DX2 ! ! D14 D(8,1,12,13) 177.6064 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 59.9999 estimate D2E/DX2 ! ! D16 D(1,2,3,18) -175.4767 estimate D2E/DX2 ! ! D17 D(1,2,3,19) -62.0141 estimate D2E/DX2 ! ! D18 D(20,2,3,4) -67.2515 estimate D2E/DX2 ! ! D19 D(20,2,3,18) 57.2719 estimate D2E/DX2 ! ! D20 D(20,2,3,19) 170.7345 estimate D2E/DX2 ! ! D21 D(21,2,3,4) -176.9666 estimate D2E/DX2 ! ! D22 D(21,2,3,18) -52.4432 estimate D2E/DX2 ! ! D23 D(21,2,3,19) 61.0193 estimate D2E/DX2 ! ! D24 D(2,3,4,5) 178.6185 estimate D2E/DX2 ! ! D25 D(2,3,4,6) -61.9992 estimate D2E/DX2 ! ! D26 D(2,3,4,7) 59.4101 estimate D2E/DX2 ! ! D27 D(18,3,4,5) 55.1227 estimate D2E/DX2 ! ! D28 D(18,3,4,6) 174.5051 estimate D2E/DX2 ! ! D29 D(18,3,4,7) -64.0857 estimate D2E/DX2 ! ! D30 D(19,3,4,5) -61.2603 estimate D2E/DX2 ! ! D31 D(19,3,4,6) 58.122 estimate D2E/DX2 ! ! D32 D(19,3,4,7) 179.5312 estimate D2E/DX2 ! ! D33 D(1,8,9,10) -0.4749 estimate D2E/DX2 ! ! D34 D(1,8,9,16) -179.87 estimate D2E/DX2 ! ! D35 D(17,8,9,10) 179.3987 estimate D2E/DX2 ! ! D36 D(17,8,9,16) 0.0036 estimate D2E/DX2 ! ! D37 D(8,9,10,11) -0.1831 estimate D2E/DX2 ! ! D38 D(8,9,10,15) -179.518 estimate D2E/DX2 ! ! D39 D(16,9,10,11) 179.2091 estimate D2E/DX2 ! ! D40 D(16,9,10,15) -0.1259 estimate D2E/DX2 ! ! D41 D(9,10,11,12) 0.3855 estimate D2E/DX2 ! ! D42 D(9,10,11,14) -179.1579 estimate D2E/DX2 ! ! D43 D(15,10,11,12) 179.7206 estimate D2E/DX2 ! ! D44 D(15,10,11,14) 0.1772 estimate D2E/DX2 ! ! D45 D(10,11,12,1) 0.0666 estimate D2E/DX2 ! ! D46 D(10,11,12,13) -178.2468 estimate D2E/DX2 ! ! D47 D(14,11,12,1) 179.6119 estimate D2E/DX2 ! ! D48 D(14,11,12,13) 1.2985 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. 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 1.505748 3 6 0 1.374122 0.000000 2.183704 4 6 0 2.304979 1.173377 1.887549 5 1 0 3.233218 1.058800 2.451192 6 1 0 2.565442 1.228450 0.829595 7 1 0 1.852296 2.122359 2.180315 8 6 0 -0.233526 -1.210649 -0.656841 9 6 0 -0.181095 -1.294028 -2.044612 10 6 0 0.097169 -0.160609 -2.798624 11 6 0 0.318103 1.054036 -2.155329 12 6 0 0.269471 1.134504 -0.769459 13 1 0 0.414802 2.090115 -0.282884 14 1 0 0.522247 1.945680 -2.736267 15 1 0 0.131318 -0.219184 -3.879923 16 1 0 -0.367577 -2.242703 -2.533809 17 1 0 -0.461138 -2.098623 -0.076716 18 1 0 1.213773 -0.082074 3.261439 19 1 0 1.858054 -0.933433 1.869358 20 35 0 -1.121301 1.515054 2.237255 21 1 0 -0.556183 -0.864666 1.858286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505748 0.000000 3 C 2.580073 1.532265 0.000000 4 C 3.201965 2.614481 1.526766 0.000000 5 H 4.193220 3.531093 2.156118 1.091993 0.000000 6 H 2.962906 2.923656 2.182188 1.090935 1.761897 7 H 3.562188 2.896627 2.175562 1.091422 1.763938 8 C 1.397013 2.489377 3.481221 4.312946 5.179631 9 C 2.426467 3.783168 4.687416 5.265979 6.116010 10 C 2.804912 4.308463 5.145872 5.349220 6.235569 11 C 2.420253 3.823044 4.588396 4.506304 5.451417 12 C 1.397062 2.556615 3.350899 3.347311 4.377455 13 H 2.149573 2.782058 3.372378 3.020588 4.059833 14 H 3.397878 4.696074 5.358870 5.015402 5.919936 15 H 3.888327 5.391729 6.193560 6.318841 7.165057 16 H 3.403678 4.634960 5.506194 6.193591 6.979676 17 H 2.150059 2.668532 3.589136 4.713356 5.477947 18 H 3.480943 2.135985 1.092684 2.157420 2.456878 19 H 2.796097 2.110894 1.097406 2.153769 2.489699 20 Br 2.925408 2.021832 2.919827 3.460987 4.383579 21 H 2.123726 1.086862 2.140005 3.512936 4.290783 6 7 8 9 10 6 H 0.000000 7 H 1.769773 0.000000 8 C 3.999114 4.848613 0.000000 9 C 4.708230 5.801413 1.391262 0.000000 10 C 4.602807 5.751717 2.408148 1.389461 0.000000 11 C 3.740418 4.721533 2.771021 2.403094 1.392122 12 C 2.799515 3.490323 2.401132 2.779712 2.413404 13 H 2.570083 2.852153 3.384555 3.861503 3.390516 14 H 4.171863 5.096374 3.854558 3.386560 2.149659 15 H 5.495468 6.720943 3.391809 2.149711 1.083423 16 H 5.653671 6.797395 2.146186 1.083547 2.149705 17 H 4.588137 5.316282 1.084827 2.144391 3.387681 18 H 3.075442 2.536940 4.326809 5.618600 6.162575 19 H 2.501048 3.071578 3.291388 4.428015 5.048567 20 Br 3.956731 3.035513 4.073499 5.206661 5.445419 21 H 3.896650 3.850557 2.559234 3.944320 4.754932 11 12 13 14 15 11 C 0.000000 12 C 1.389056 0.000000 13 H 2.142162 1.082159 0.000000 14 H 1.083602 2.142484 2.459979 0.000000 15 H 2.151791 3.395077 4.283913 2.479397 0.000000 16 H 3.388494 3.863198 4.944906 4.286646 2.481038 17 H 3.855788 3.386266 4.284309 4.939296 4.283419 18 H 5.606634 4.315078 4.233082 6.368867 7.224234 19 H 4.745481 3.709894 3.982080 5.593340 6.045329 20 Br 4.645343 3.334575 3.006893 5.255722 6.480471 21 H 4.533751 3.403444 3.775997 5.492811 5.815183 16 17 18 19 20 16 H 0.000000 17 H 2.463091 0.000000 18 H 6.383877 4.244417 0.000000 19 H 5.104459 3.243998 1.754365 0.000000 20 Br 6.119795 4.341537 3.008711 3.873885 0.000000 21 H 4.607066 2.296937 2.390404 2.415241 2.475085 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 0.807169 0.056517 0.331882 2 6 0 -0.598666 0.337338 0.792367 3 6 0 -1.087228 1.781302 0.637095 4 6 0 -1.114704 2.367213 -0.772504 5 1 0 -1.504162 3.386886 -0.740261 6 1 0 -0.118438 2.407844 -1.215156 7 1 0 -1.760584 1.784474 -1.431636 8 6 0 1.810454 -0.030531 1.300121 9 6 0 3.140201 -0.221215 0.938155 10 6 0 3.485300 -0.337848 -0.402705 11 6 0 2.491971 -0.266255 -1.375420 12 6 0 1.165394 -0.071660 -1.012375 13 1 0 0.399144 -0.046290 -1.776106 14 1 0 2.750485 -0.369881 -2.422620 15 1 0 4.518497 -0.494218 -0.688814 16 1 0 3.902201 -0.288015 1.705598 17 1 0 1.548977 0.049656 2.349907 18 1 0 -2.082195 1.846137 1.084080 19 1 0 -0.423242 2.386648 1.267159 20 35 0 -1.918282 -0.925927 -0.073994 21 1 0 -0.690169 0.055049 1.837934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5718192 0.5623160 0.5128542 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 748.4432205146 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= 2.12D-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) = -2923.83412785 A.U. after 14 cycles NFock= 14 Conv=0.32D-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 -- -482.79960 -62.45400 -56.27372 -56.26994 -56.26993 Alpha occ. eigenvalues -- -10.24061 -10.19592 -10.18661 -10.18514 -10.18333 Alpha occ. eigenvalues -- -10.18265 -10.18208 -10.18140 -10.16388 -8.67234 Alpha occ. eigenvalues -- -6.50300 -6.49099 -6.49094 -2.61330 -2.60992 Alpha occ. eigenvalues -- -2.60989 -2.60034 -2.60033 -0.87798 -0.83076 Alpha occ. eigenvalues -- -0.76234 -0.75961 -0.75381 -0.68460 -0.62312 Alpha occ. eigenvalues -- -0.61905 -0.57576 -0.52244 -0.48644 -0.47519 Alpha occ. eigenvalues -- -0.46048 -0.44936 -0.43290 -0.42991 -0.39778 Alpha occ. eigenvalues -- -0.38345 -0.37234 -0.36830 -0.35505 -0.35014 Alpha occ. eigenvalues -- -0.33786 -0.28264 -0.27654 -0.26638 -0.25724 Alpha virt. eigenvalues -- -0.04310 -0.02389 -0.00635 -0.00120 0.00913 Alpha virt. eigenvalues -- 0.01438 0.02579 0.03219 0.03483 0.04312 Alpha virt. eigenvalues -- 0.05282 0.05458 0.06227 0.06360 0.07145 Alpha virt. eigenvalues -- 0.08524 0.08838 0.08913 0.09420 0.09779 Alpha virt. eigenvalues -- 0.10205 0.10881 0.11709 0.12169 0.12477 Alpha virt. eigenvalues -- 0.13362 0.14018 0.14595 0.14831 0.15484 Alpha virt. eigenvalues -- 0.16178 0.16474 0.16861 0.17111 0.18168 Alpha virt. eigenvalues -- 0.18495 0.19643 0.19772 0.19812 0.20307 Alpha virt. eigenvalues -- 0.20403 0.21255 0.21795 0.21970 0.22513 Alpha virt. eigenvalues -- 0.22989 0.23552 0.24341 0.24886 0.25482 Alpha virt. eigenvalues -- 0.26081 0.26504 0.27205 0.27589 0.28594 Alpha virt. eigenvalues -- 0.29955 0.30754 0.31828 0.32358 0.33058 Alpha virt. eigenvalues -- 0.34906 0.35432 0.35620 0.37242 0.38418 Alpha virt. eigenvalues -- 0.39838 0.40034 0.42124 0.43081 0.43787 Alpha virt. eigenvalues -- 0.46355 0.47324 0.48338 0.49777 0.49842 Alpha virt. eigenvalues -- 0.50994 0.51628 0.52290 0.52553 0.53354 Alpha virt. eigenvalues -- 0.54026 0.55797 0.56127 0.56913 0.58321 Alpha virt. eigenvalues -- 0.59159 0.60179 0.60910 0.61725 0.62357 Alpha virt. eigenvalues -- 0.63365 0.63643 0.64094 0.64271 0.65097 Alpha virt. eigenvalues -- 0.65779 0.66895 0.67372 0.68242 0.68816 Alpha virt. eigenvalues -- 0.69315 0.71409 0.72373 0.73472 0.75599 Alpha virt. eigenvalues -- 0.75947 0.76920 0.77461 0.78176 0.78641 Alpha virt. eigenvalues -- 0.79461 0.80242 0.81124 0.82230 0.83004 Alpha virt. eigenvalues -- 0.83338 0.84578 0.85071 0.85839 0.88619 Alpha virt. eigenvalues -- 0.89170 0.93016 0.93790 0.95656 0.97840 Alpha virt. eigenvalues -- 1.01803 1.02687 1.03190 1.06785 1.07420 Alpha virt. eigenvalues -- 1.09418 1.12419 1.13582 1.16504 1.17845 Alpha virt. eigenvalues -- 1.18959 1.19707 1.22073 1.23061 1.27116 Alpha virt. eigenvalues -- 1.28698 1.29433 1.30824 1.31671 1.32769 Alpha virt. eigenvalues -- 1.33389 1.34065 1.35407 1.36067 1.38417 Alpha virt. eigenvalues -- 1.39819 1.41070 1.42633 1.45899 1.47612 Alpha virt. eigenvalues -- 1.49291 1.50792 1.53361 1.55747 1.57025 Alpha virt. eigenvalues -- 1.60856 1.61563 1.62992 1.67785 1.70348 Alpha virt. eigenvalues -- 1.71491 1.76088 1.77498 1.79314 1.80713 Alpha virt. eigenvalues -- 1.87173 1.87581 1.90837 1.91688 1.92291 Alpha virt. eigenvalues -- 1.93499 1.96182 1.97913 1.99168 2.02277 Alpha virt. eigenvalues -- 2.02853 2.06073 2.11256 2.12610 2.14849 Alpha virt. eigenvalues -- 2.19208 2.19573 2.20268 2.22461 2.23711 Alpha virt. eigenvalues -- 2.28387 2.31082 2.32609 2.33224 2.35843 Alpha virt. eigenvalues -- 2.37546 2.39416 2.43025 2.47684 2.49620 Alpha virt. eigenvalues -- 2.56282 2.58675 2.65454 2.65887 2.66090 Alpha virt. eigenvalues -- 2.68081 2.71335 2.73510 2.74859 2.75562 Alpha virt. eigenvalues -- 2.77363 2.78736 2.83046 2.83848 2.84232 Alpha virt. eigenvalues -- 2.85417 2.87811 2.88511 2.91004 2.91543 Alpha virt. eigenvalues -- 2.97085 2.99473 3.05264 3.07854 3.11120 Alpha virt. eigenvalues -- 3.11769 3.13089 3.16341 3.17785 3.20398 Alpha virt. eigenvalues -- 3.23701 3.25900 3.27122 3.28619 3.29430 Alpha virt. eigenvalues -- 3.30453 3.31040 3.31845 3.34760 3.35637 Alpha virt. eigenvalues -- 3.36090 3.39818 3.42806 3.45022 3.46250 Alpha virt. eigenvalues -- 3.46602 3.49194 3.50214 3.53123 3.53715 Alpha virt. eigenvalues -- 3.56123 3.56473 3.57477 3.58532 3.59105 Alpha virt. eigenvalues -- 3.61315 3.64221 3.64482 3.66078 3.67070 Alpha virt. eigenvalues -- 3.69099 3.69239 3.73749 3.75592 3.76820 Alpha virt. eigenvalues -- 3.77585 3.82443 3.85897 3.88105 3.89924 Alpha virt. eigenvalues -- 3.92319 3.94164 3.95402 3.97231 3.99650 Alpha virt. eigenvalues -- 4.08925 4.11177 4.21995 4.23636 4.24601 Alpha virt. eigenvalues -- 4.25874 4.37359 4.51606 4.53570 4.57764 Alpha virt. eigenvalues -- 4.66630 4.82589 4.87146 5.29273 6.26220 Alpha virt. eigenvalues -- 6.27119 6.33328 6.38502 6.43036 6.93204 Alpha virt. eigenvalues -- 7.63564 7.66166 7.81528 23.64545 23.86732 Alpha virt. eigenvalues -- 23.94693 24.00222 24.02585 24.04293 24.08529 Alpha virt. eigenvalues -- 24.10598 24.15295 48.14759 289.84266 289.86811 Alpha virt. eigenvalues -- 290.048161020.99108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.648850 -1.124717 -0.142325 0.004597 0.000773 -0.028128 2 C -1.124717 6.400493 0.146645 -0.026786 0.021622 -0.013703 3 C -0.142325 0.146645 5.380624 0.070094 -0.028831 -0.037124 4 C 0.004597 -0.026786 0.070094 5.268081 0.384506 0.426097 5 H 0.000773 0.021622 -0.028831 0.384506 0.569822 -0.027946 6 H -0.028128 -0.013703 -0.037124 0.426097 -0.027946 0.549823 7 H 0.023661 -0.013719 -0.066919 0.446206 -0.026229 -0.032797 8 C -0.987481 -0.073986 -0.005219 0.017092 -0.003976 0.004026 9 C 0.152403 -0.195027 0.014621 0.006308 0.000091 -0.003817 10 C -0.800621 -0.009593 0.016837 -0.000608 -0.000215 0.003370 11 C -0.149410 -0.051358 0.047209 -0.037052 0.000470 0.001603 12 C -0.432428 0.421172 0.174119 -0.004426 0.002843 0.030230 13 H -0.078826 0.003577 -0.004637 -0.000197 0.000285 -0.003393 14 H 0.043707 0.000790 -0.000230 -0.000156 -0.000001 -0.000002 15 H -0.003092 0.001562 -0.000210 0.000075 -0.000000 0.000003 16 H 0.019934 0.001803 0.000333 -0.000127 0.000000 -0.000002 17 H -0.101136 0.007180 -0.008031 0.000591 -0.000000 -0.000035 18 H 0.028656 -0.080982 0.432798 -0.032277 -0.007183 0.007088 19 H -0.034451 -0.021895 0.416158 -0.046582 -0.005444 -0.006202 20 Br -0.093556 0.360672 -0.098144 -0.023733 0.000215 -0.001707 21 H -0.186373 0.446105 -0.005461 0.002706 -0.000227 -0.000314 7 8 9 10 11 12 1 C 0.023661 -0.987481 0.152403 -0.800621 -0.149410 -0.432428 2 C -0.013719 -0.073986 -0.195027 -0.009593 -0.051358 0.421172 3 C -0.066919 -0.005219 0.014621 0.016837 0.047209 0.174119 4 C 0.446206 0.017092 0.006308 -0.000608 -0.037052 -0.004426 5 H -0.026229 -0.003976 0.000091 -0.000215 0.000470 0.002843 6 H -0.032797 0.004026 -0.003817 0.003370 0.001603 0.030230 7 H 0.537302 0.004609 0.000820 -0.000633 -0.001577 -0.018268 8 C 0.004609 9.651429 -0.003090 0.350628 -0.956712 -2.280509 9 C 0.000820 -0.003090 5.765699 0.280880 0.307950 -0.515806 10 C -0.000633 0.350628 0.280880 5.402416 0.295248 0.214198 11 C -0.001577 -0.956712 0.307950 0.295248 6.095009 0.410188 12 C -0.018268 -2.280509 -0.515806 0.214198 0.410188 8.365656 13 H -0.000588 0.002952 -0.006194 0.020897 -0.091316 0.488984 14 H 0.000008 -0.002891 0.023386 -0.084020 0.425693 -0.071051 15 H 0.000000 0.026270 -0.075353 0.432539 -0.076354 0.031296 16 H -0.000000 -0.048469 0.412691 -0.065783 0.023314 -0.007393 17 H 0.000003 0.459850 -0.037599 0.025616 -0.006969 -0.010552 18 H -0.004899 0.005291 -0.000531 -0.000113 0.002567 -0.004564 19 H 0.007418 0.023243 -0.001250 0.001604 -0.006835 -0.001098 20 Br 0.004395 -0.183583 -0.035459 -0.002691 0.036868 0.138857 21 H 0.000016 0.149441 0.024918 -0.000409 -0.004493 -0.097074 13 14 15 16 17 18 1 C -0.078826 0.043707 -0.003092 0.019934 -0.101136 0.028656 2 C 0.003577 0.000790 0.001562 0.001803 0.007180 -0.080982 3 C -0.004637 -0.000230 -0.000210 0.000333 -0.008031 0.432798 4 C -0.000197 -0.000156 0.000075 -0.000127 0.000591 -0.032277 5 H 0.000285 -0.000001 -0.000000 0.000000 -0.000000 -0.007183 6 H -0.003393 -0.000002 0.000003 -0.000002 -0.000035 0.007088 7 H -0.000588 0.000008 0.000000 -0.000000 0.000003 -0.004899 8 C 0.002952 -0.002891 0.026270 -0.048469 0.459850 0.005291 9 C -0.006194 0.023386 -0.075353 0.412691 -0.037599 -0.000531 10 C 0.020897 -0.084020 0.432539 -0.065783 0.025616 -0.000113 11 C -0.091316 0.425693 -0.076354 0.023314 -0.006969 0.002567 12 C 0.488984 -0.071051 0.031296 -0.007393 -0.010552 -0.004564 13 H 0.556738 -0.005267 -0.000412 0.000098 -0.000381 -0.000271 14 H -0.005267 0.588308 -0.005529 -0.000419 0.000103 -0.000001 15 H -0.000412 -0.005529 0.589542 -0.005614 -0.000428 0.000000 16 H 0.000098 -0.000419 -0.005614 0.589841 -0.006349 -0.000001 17 H -0.000381 0.000103 -0.000428 -0.006349 0.590689 -0.000099 18 H -0.000271 -0.000001 0.000000 -0.000001 -0.000099 0.583591 19 H -0.000109 0.000002 -0.000000 0.000004 0.000211 -0.036188 20 Br 0.003888 0.000468 -0.000110 0.000036 0.001543 -0.009206 21 H -0.000056 0.000024 -0.000003 -0.000091 0.006571 -0.007553 19 20 21 1 C -0.034451 -0.093556 -0.186373 2 C -0.021895 0.360672 0.446105 3 C 0.416158 -0.098144 -0.005461 4 C -0.046582 -0.023733 0.002706 5 H -0.005444 0.000215 -0.000227 6 H -0.006202 -0.001707 -0.000314 7 H 0.007418 0.004395 0.000016 8 C 0.023243 -0.183583 0.149441 9 C -0.001250 -0.035459 0.024918 10 C 0.001604 -0.002691 -0.000409 11 C -0.006835 0.036868 -0.004493 12 C -0.001098 0.138857 -0.097074 13 H -0.000109 0.003888 -0.000056 14 H 0.000002 0.000468 0.000024 15 H -0.000000 -0.000110 -0.000003 16 H 0.000004 0.000036 -0.000091 17 H 0.000211 0.001543 0.006571 18 H -0.036188 -0.009206 -0.007553 19 H 0.586806 0.010041 -0.006645 20 Br 0.010041 35.004069 -0.040976 21 H -0.006645 -0.040976 0.580064 Mulliken charges: 1 1 C 1.239964 2 C -0.199854 3 C -0.302307 4 C -0.454411 5 H 0.119424 6 H 0.132932 7 H 0.141191 8 C -0.148915 9 C -0.115642 10 C -0.079544 11 C -0.264043 12 C -0.834373 13 H 0.114228 14 H 0.087078 15 H 0.085818 16 H 0.086193 17 H 0.079225 18 H 0.123878 19 H 0.121214 20 Br -0.071887 21 H 0.139832 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.239964 2 C -0.060021 3 C -0.057215 4 C -0.060864 8 C -0.069690 9 C -0.029449 10 C 0.006273 11 C -0.176965 12 C -0.720145 20 Br -0.071887 Electronic spatial extent (au): = 2269.1417 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6154 Y= 1.5920 Z= 0.6718 Tot= 2.3654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.2134 YY= -76.4411 ZZ= -68.6078 XY= -3.2772 XZ= -0.3229 YZ= 1.2612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2073 YY= -4.0203 ZZ= 3.8130 XY= -3.2772 XZ= -0.3229 YZ= 1.2612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.6603 YYY= -22.1398 ZZZ= 0.0713 XYY= -31.7135 XXY= -13.1468 XXZ= -2.1314 XZZ= -13.5232 YZZ= -10.4694 YYZ= -0.6335 XYZ= -0.9326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1760.7931 YYYY= -602.5642 ZZZZ= -410.7352 XXXY= 29.2219 XXXZ= 8.7102 YYYX= 56.7921 YYYZ= 7.0253 ZZZX= 1.1717 ZZZY= 6.9111 XXYY= -430.6301 XXZZ= -359.9684 YYZZ= -182.3204 XXYZ= 9.7021 YYXZ= 3.3100 ZZXY= 14.9325 N-N= 7.484432205146D+02 E-N=-8.460883293818D+03 KE= 2.919410112951D+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 -0.000005558 -0.000164344 -0.000008957 2 6 -0.000046669 0.000291206 0.000067591 3 6 0.000115930 -0.000163514 -0.000187979 4 6 -0.000072556 0.000069753 0.000130315 5 1 -0.000001545 0.000001311 0.000002095 6 1 -0.000011502 -0.000004306 0.000000970 7 1 0.000005690 0.000003927 0.000009665 8 6 0.000014073 0.000001451 0.000002362 9 6 0.000001067 0.000007187 0.000000132 10 6 -0.000010108 -0.000017678 -0.000013131 11 6 0.000000404 0.000006477 0.000008681 12 6 -0.000014398 -0.000012408 -0.000009361 13 1 0.000000087 0.000002633 -0.000002322 14 1 0.000000364 0.000000540 -0.000000707 15 1 -0.000000001 0.000004498 0.000000178 16 1 -0.000000190 -0.000002008 0.000004030 17 1 0.000003371 0.000000520 -0.000001880 18 1 0.000005715 -0.000001616 0.000002467 19 1 0.000001324 -0.000003417 0.000004787 20 35 0.000014997 -0.000016174 -0.000001735 21 1 -0.000000494 -0.000004038 -0.000007201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291206 RMS 0.000059590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156672 RMS 0.000027126 Search for a local minimum. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00339 0.00412 0.00690 0.01547 0.02139 Eigenvalues --- 0.02165 0.02181 0.02198 0.02207 0.02213 Eigenvalues --- 0.02216 0.02220 0.03125 0.04298 0.04744 Eigenvalues --- 0.05361 0.05432 0.05684 0.09128 0.11009 Eigenvalues --- 0.12755 0.13392 0.15993 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19007 0.22000 0.22000 0.22009 0.23349 Eigenvalues --- 0.23464 0.24977 0.29215 0.29724 0.31782 Eigenvalues --- 0.33971 0.34504 0.34583 0.34649 0.34705 Eigenvalues --- 0.35178 0.35417 0.35563 0.35569 0.35584 Eigenvalues --- 0.35735 0.42412 0.42540 0.46342 0.46661 Eigenvalues --- 0.47191 0.47366 RFO step: Lambda=-7.42728072D-06 EMin= 3.39143829D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00927836 RMS(Int)= 0.00004143 Iteration 2 RMS(Cart)= 0.00005979 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84545 0.00002 0.00000 0.00007 0.00007 2.84553 R2 2.63997 -0.00000 0.00000 -0.00001 -0.00001 2.63996 R3 2.64006 0.00000 0.00000 -0.00000 -0.00000 2.64006 R4 2.89556 0.00002 0.00000 0.00007 0.00007 2.89563 R5 3.82071 -0.00002 0.00000 -0.00015 -0.00015 3.82056 R6 2.05387 0.00000 0.00000 0.00000 0.00000 2.05387 R7 2.88517 -0.00003 0.00000 -0.00009 -0.00009 2.88508 R8 2.06487 0.00000 0.00000 0.00001 0.00001 2.06488 R9 2.07380 0.00000 0.00000 0.00001 0.00001 2.07380 R10 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R11 2.06157 -0.00000 0.00000 -0.00001 -0.00001 2.06156 R12 2.06249 0.00000 0.00000 0.00001 0.00001 2.06250 R13 2.62910 0.00000 0.00000 0.00000 0.00000 2.62910 R14 2.05003 -0.00000 0.00000 -0.00001 -0.00001 2.05002 R15 2.62570 -0.00000 0.00000 -0.00001 -0.00001 2.62569 R16 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R17 2.63073 0.00001 0.00000 0.00002 0.00002 2.63075 R18 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R19 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R20 2.04771 0.00000 0.00000 0.00000 0.00000 2.04772 R21 2.04498 0.00000 0.00000 0.00000 0.00000 2.04499 A1 2.06029 -0.00002 0.00000 -0.00006 -0.00006 2.06022 A2 2.15408 0.00003 0.00000 0.00012 0.00012 2.15420 A3 2.06806 -0.00001 0.00000 -0.00005 -0.00005 2.06801 A4 2.02913 0.00003 0.00000 0.00026 0.00026 2.02939 A5 1.94100 0.00006 0.00000 0.00086 0.00086 1.94186 A6 1.90113 -0.00007 0.00000 -0.00117 -0.00117 1.89996 A7 1.91482 -0.00001 0.00000 0.00049 0.00048 1.91530 A8 1.89168 -0.00001 0.00000 -0.00062 -0.00062 1.89106 A9 1.76704 0.00001 0.00000 0.00008 0.00008 1.76713 A10 2.04985 0.00001 0.00000 0.00007 0.00007 2.04992 A11 1.88052 0.00000 0.00000 -0.00057 -0.00058 1.87995 A12 1.84287 -0.00001 0.00000 0.00059 0.00059 1.84346 A13 1.91614 -0.00006 0.00000 -0.00110 -0.00111 1.91503 A14 1.90634 0.00006 0.00000 0.00111 0.00111 1.90745 A15 1.85808 -0.00000 0.00000 -0.00004 -0.00004 1.85804 A16 1.91506 -0.00000 0.00000 -0.00003 -0.00003 1.91503 A17 1.95247 -0.00001 0.00000 -0.00008 -0.00008 1.95239 A18 1.94263 0.00001 0.00000 0.00005 0.00005 1.94268 A19 1.87853 0.00001 0.00000 0.00006 0.00006 1.87859 A20 1.88109 -0.00000 0.00000 -0.00005 -0.00005 1.88104 A21 1.89153 0.00001 0.00000 0.00005 0.00005 1.89159 A22 2.11137 0.00001 0.00000 0.00004 0.00004 2.11141 A23 2.08631 -0.00000 0.00000 -0.00001 -0.00001 2.08630 A24 2.08549 -0.00001 0.00000 -0.00002 -0.00002 2.08547 A25 2.09435 0.00000 0.00000 0.00001 0.00001 2.09437 A26 2.09016 -0.00001 0.00000 -0.00003 -0.00003 2.09013 A27 2.09862 0.00000 0.00000 0.00002 0.00002 2.09864 A28 2.08604 -0.00001 0.00000 -0.00004 -0.00004 2.08600 A29 2.09880 0.00001 0.00000 0.00005 0.00005 2.09885 A30 2.09828 -0.00000 0.00000 -0.00001 -0.00001 2.09827 A31 2.10137 0.00000 0.00000 0.00002 0.00002 2.10138 A32 2.09452 -0.00000 0.00000 -0.00001 -0.00001 2.09451 A33 2.08727 -0.00000 0.00000 -0.00001 -0.00001 2.08726 A34 2.10507 0.00001 0.00000 0.00002 0.00002 2.10509 A35 2.08905 0.00000 0.00000 0.00001 0.00001 2.08906 A36 2.08870 -0.00001 0.00000 -0.00004 -0.00004 2.08866 D1 1.76135 -0.00004 0.00000 -0.00169 -0.00169 1.75966 D2 -2.31390 0.00002 0.00000 -0.00001 -0.00001 -2.31391 D3 -0.38105 0.00001 0.00000 -0.00011 -0.00011 -0.38116 D4 -1.33759 -0.00004 0.00000 -0.00175 -0.00175 -1.33935 D5 0.87034 0.00002 0.00000 -0.00007 -0.00007 0.87027 D6 2.80319 0.00001 0.00000 -0.00017 -0.00017 2.80302 D7 -3.08517 -0.00000 0.00000 -0.00019 -0.00019 -3.08536 D8 0.05863 -0.00000 0.00000 -0.00008 -0.00008 0.05855 D9 0.01592 -0.00000 0.00000 -0.00013 -0.00013 0.01580 D10 -3.12346 -0.00000 0.00000 -0.00002 -0.00002 -3.12348 D11 3.08643 0.00000 0.00000 0.00009 0.00009 3.08652 D12 -0.08460 0.00000 0.00000 0.00014 0.00014 -0.08447 D13 -0.01233 0.00000 0.00000 0.00003 0.00003 -0.01230 D14 3.09982 0.00000 0.00000 0.00007 0.00007 3.09989 D15 1.04720 0.00016 0.00000 0.01680 0.01680 1.06399 D16 -3.06265 0.00008 0.00000 0.01487 0.01487 -3.04778 D17 -1.08235 0.00008 0.00000 0.01484 0.01484 -1.06751 D18 -1.17376 0.00007 0.00000 0.01495 0.01495 -1.15881 D19 0.99958 -0.00001 0.00000 0.01302 0.01302 1.01260 D20 2.97988 -0.00001 0.00000 0.01299 0.01299 2.99287 D21 -3.08865 0.00007 0.00000 0.01493 0.01493 -3.07372 D22 -0.91531 -0.00000 0.00000 0.01300 0.01300 -0.90231 D23 1.06499 -0.00001 0.00000 0.01298 0.01298 1.07796 D24 3.11748 -0.00003 0.00000 -0.00045 -0.00045 3.11703 D25 -1.08209 -0.00002 0.00000 -0.00045 -0.00045 -1.08254 D26 1.03690 -0.00002 0.00000 -0.00040 -0.00040 1.03650 D27 0.96207 0.00001 0.00000 0.00124 0.00124 0.96331 D28 3.04569 0.00001 0.00000 0.00124 0.00124 3.04693 D29 -1.11851 0.00002 0.00000 0.00129 0.00129 -1.11722 D30 -1.06919 0.00002 0.00000 0.00127 0.00127 -1.06792 D31 1.01442 0.00002 0.00000 0.00127 0.00127 1.01569 D32 3.13341 0.00002 0.00000 0.00132 0.00132 3.13474 D33 -0.00829 0.00000 0.00000 0.00009 0.00009 -0.00820 D34 -3.13932 0.00000 0.00000 0.00009 0.00009 -3.13924 D35 3.13110 -0.00000 0.00000 -0.00001 -0.00001 3.13108 D36 0.00006 -0.00000 0.00000 -0.00002 -0.00002 0.00004 D37 -0.00319 0.00000 0.00000 0.00004 0.00004 -0.00316 D38 -3.13318 -0.00000 0.00000 -0.00005 -0.00005 -3.13323 D39 3.12779 0.00000 0.00000 0.00004 0.00004 3.12783 D40 -0.00220 -0.00000 0.00000 -0.00005 -0.00005 -0.00224 D41 0.00673 -0.00000 0.00000 -0.00013 -0.00013 0.00660 D42 -3.12690 -0.00000 0.00000 -0.00011 -0.00011 -3.12701 D43 3.13672 -0.00000 0.00000 -0.00004 -0.00004 3.13667 D44 0.00309 -0.00000 0.00000 -0.00002 -0.00002 0.00307 D45 0.00116 0.00000 0.00000 0.00010 0.00010 0.00126 D46 -3.11099 0.00000 0.00000 0.00005 0.00005 -3.11094 D47 3.13482 0.00000 0.00000 0.00008 0.00008 3.13490 D48 0.02266 0.00000 0.00000 0.00003 0.00003 0.02270 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.046400 0.001800 NO RMS Displacement 0.009283 0.001200 NO Predicted change in Energy=-3.720786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000863 0.000275 -0.002586 2 6 0 0.002674 0.002312 1.503199 3 6 0 1.377457 -0.001968 2.179886 4 6 0 2.303803 1.178670 1.899089 5 1 0 3.232761 1.059902 2.460676 6 1 0 2.563418 1.248868 0.841830 7 1 0 1.847867 2.121978 2.204869 8 6 0 -0.235990 -1.210808 -0.657423 9 6 0 -0.185650 -1.296264 -2.045145 10 6 0 0.093944 -0.164516 -2.801162 11 6 0 0.318352 1.050557 -2.159857 12 6 0 0.271690 1.133101 -0.774039 13 1 0 0.419685 2.089111 -0.289049 14 1 0 0.523667 1.940937 -2.742323 15 1 0 0.126532 -0.224664 -3.882423 16 1 0 -0.374796 -2.245254 -2.532705 17 1 0 -0.464675 -2.097487 -0.075750 18 1 0 1.217722 -0.097408 3.256614 19 1 0 1.864205 -0.930077 1.854313 20 35 0 -1.114142 1.520139 2.235596 21 1 0 -0.555213 -0.860999 1.856368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505788 0.000000 3 C 2.580349 1.532303 0.000000 4 C 3.210688 2.614525 1.526718 0.000000 5 H 4.199480 3.531108 2.156053 1.091993 0.000000 6 H 2.972998 2.923820 2.182084 1.090928 1.761928 7 H 3.575738 2.896560 2.175559 1.091426 1.763909 8 C 1.397008 2.489359 3.480636 4.323876 5.187572 9 C 2.426489 3.783188 4.687152 5.280119 6.126947 10 C 2.804969 4.308560 5.146326 5.364698 6.248065 11 C 2.420270 3.823146 4.589432 4.520340 5.462893 12 C 1.397062 2.556729 3.352130 3.358150 4.385965 13 H 2.149583 2.782226 3.374252 3.027664 4.066160 14 H 3.397890 4.696186 5.360222 5.029179 5.931831 15 H 3.888383 5.391826 6.194029 6.335277 7.178696 16 H 3.403677 4.634928 5.505564 6.207974 6.990878 17 H 2.150043 2.668455 3.587833 4.722041 5.483941 18 H 3.480326 2.135591 1.092688 2.156576 2.456271 19 H 2.790281 2.111380 1.097410 2.154545 2.490108 20 Br 2.926206 2.021752 2.920271 3.451404 4.376991 21 H 2.122905 1.086864 2.139582 3.512271 4.289965 6 7 8 9 10 6 H 0.000000 7 H 1.769805 0.000000 8 C 4.016772 4.862369 0.000000 9 C 4.729662 5.820841 1.391262 0.000000 10 C 4.622483 5.776214 2.408153 1.389456 0.000000 11 C 3.753635 4.747441 2.770988 2.403070 1.392133 12 C 2.806502 3.512279 2.401093 2.779691 2.413427 13 H 2.565246 2.874093 3.384534 3.861485 3.390524 14 H 4.181591 5.124548 3.854528 3.386541 2.149665 15 H 5.516184 6.747211 3.391832 2.149738 1.083423 16 H 5.677101 6.815978 2.146166 1.083546 2.149711 17 H 4.605367 5.324750 1.084823 2.144372 3.387670 18 H 3.074823 2.535532 4.321183 5.613854 6.161496 19 H 2.502363 3.072165 3.286099 4.420607 5.039182 20 Br 3.942160 3.022689 4.074160 5.207587 5.446693 21 H 3.899576 3.846349 2.558010 3.943075 4.753850 11 12 13 14 15 11 C 0.000000 12 C 1.389058 0.000000 13 H 2.142145 1.082161 0.000000 14 H 1.083605 2.142484 2.459943 0.000000 15 H 2.151794 3.395092 4.283903 2.479390 0.000000 16 H 3.388486 3.863176 4.944887 4.286651 2.481099 17 H 3.855751 3.386228 4.284296 4.939262 4.283428 18 H 5.609353 4.319177 4.241398 6.373681 7.223070 19 H 4.735623 3.701491 3.974435 5.582905 6.035499 20 Br 4.646779 3.335900 3.008353 5.257297 6.481803 21 H 4.532905 3.402829 3.775764 5.492067 5.814071 16 17 18 19 20 16 H 0.000000 17 H 2.463034 0.000000 18 H 6.376955 4.235024 0.000000 19 H 5.097915 3.242171 1.754345 0.000000 20 Br 6.120581 4.341814 3.016045 3.875498 0.000000 21 H 4.605722 2.295688 2.384755 2.420404 2.475083 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 0.809408 0.058353 0.330941 2 6 0 -0.596755 0.337771 0.791405 3 6 0 -1.087072 1.781212 0.636423 4 6 0 -1.136637 2.359924 -0.775493 5 1 0 -1.525510 3.379789 -0.742304 6 1 0 -0.147408 2.398152 -1.233846 7 1 0 -1.792827 1.773970 -1.421468 8 6 0 1.813016 -0.025769 1.299097 9 6 0 3.142957 -0.215231 0.937199 10 6 0 3.488006 -0.333458 -0.403529 11 6 0 2.494392 -0.264632 -1.376168 12 6 0 1.167603 -0.071363 -1.013177 13 1 0 0.401210 -0.048205 -1.776838 14 1 0 2.752865 -0.369409 -2.423265 15 1 0 4.521358 -0.488840 -0.689614 16 1 0 3.905147 -0.279828 1.704640 17 1 0 1.551632 0.055660 2.348806 18 1 0 -2.075633 1.847798 1.097162 19 1 0 -0.414497 2.389726 1.254209 20 35 0 -1.915985 -0.927888 -0.071859 21 1 0 -0.686366 0.056414 1.837388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5734331 0.5617450 0.5125590 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 748.3861829667 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= 2.11D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272944/Gau-162316.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000833 -0.000479 -0.001087 Ang= 0.17 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) = -2923.83413052 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 0.000042572 0.000028881 -0.000016993 2 6 -0.000083326 0.000047081 0.000068387 3 6 0.000016101 0.000027703 -0.000014710 4 6 0.000021802 0.000010392 0.000003982 5 1 0.000020739 -0.000010572 -0.000029043 6 1 0.000018196 0.000020350 -0.000040169 7 1 -0.000008406 -0.000061109 -0.000014245 8 6 -0.000000591 -0.000009111 -0.000000395 9 6 0.000003301 0.000002458 0.000017342 10 6 0.000003253 0.000012000 -0.000002743 11 6 0.000002006 -0.000000822 -0.000018756 12 6 0.000022087 -0.000018297 0.000022089 13 1 -0.000001756 0.000012312 0.000010800 14 1 -0.000001443 -0.000000266 -0.000001474 15 1 -0.000002372 0.000002126 0.000001170 16 1 0.000000183 -0.000002279 0.000003004 17 1 0.000001541 -0.000003297 -0.000001366 18 1 -0.000014825 -0.000000900 0.000044232 19 1 -0.000021974 0.000045812 -0.000015478 20 35 0.000004656 -0.000100152 -0.000037722 21 1 -0.000021745 -0.000002310 0.000022089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100152 RMS 0.000027125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221633 RMS 0.000034095 Search for a local minimum. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.67D-06 DEPred=-3.72D-06 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 5.0454D-01 1.2965D-01 Trust test= 7.18D-01 RLast= 4.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00372 0.00438 0.00705 0.01552 0.02139 Eigenvalues --- 0.02165 0.02181 0.02197 0.02207 0.02213 Eigenvalues --- 0.02216 0.02220 0.03316 0.04273 0.04758 Eigenvalues --- 0.05357 0.05435 0.05686 0.09129 0.11000 Eigenvalues --- 0.12748 0.13444 0.15993 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16064 Eigenvalues --- 0.19136 0.21999 0.22003 0.22006 0.23458 Eigenvalues --- 0.24307 0.25097 0.29215 0.29730 0.31787 Eigenvalues --- 0.33992 0.34521 0.34583 0.34672 0.34756 Eigenvalues --- 0.35183 0.35417 0.35563 0.35569 0.35584 Eigenvalues --- 0.35737 0.42412 0.42540 0.46342 0.46662 Eigenvalues --- 0.47195 0.47369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.07818083D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80905 0.19095 Iteration 1 RMS(Cart)= 0.00212596 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84553 -0.00001 -0.00001 -0.00001 -0.00002 2.84551 R2 2.63996 -0.00001 0.00000 -0.00001 -0.00001 2.63995 R3 2.64006 -0.00001 0.00000 -0.00001 -0.00001 2.64005 R4 2.89563 -0.00000 -0.00001 0.00001 0.00000 2.89563 R5 3.82056 -0.00009 0.00003 -0.00054 -0.00051 3.82005 R6 2.05387 0.00002 -0.00000 0.00004 0.00004 2.05392 R7 2.88508 0.00001 0.00002 0.00000 0.00002 2.88510 R8 2.06488 0.00005 -0.00000 0.00010 0.00010 2.06498 R9 2.07380 -0.00004 -0.00000 -0.00009 -0.00010 2.07371 R10 2.06357 0.00000 -0.00000 0.00001 0.00001 2.06358 R11 2.06156 0.00004 0.00000 0.00009 0.00009 2.06165 R12 2.06250 -0.00005 -0.00000 -0.00012 -0.00012 2.06238 R13 2.62910 -0.00001 -0.00000 -0.00002 -0.00002 2.62909 R14 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R15 2.62569 0.00002 0.00000 0.00002 0.00002 2.62571 R16 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R17 2.63075 -0.00001 -0.00000 -0.00001 -0.00001 2.63074 R18 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R19 2.62494 0.00001 -0.00000 0.00002 0.00002 2.62496 R20 2.04772 0.00000 -0.00000 0.00000 0.00000 2.04772 R21 2.04499 0.00002 -0.00000 0.00003 0.00003 2.04502 A1 2.06022 0.00002 0.00001 0.00005 0.00006 2.06028 A2 2.15420 -0.00004 -0.00002 -0.00009 -0.00011 2.15408 A3 2.06801 0.00001 0.00001 0.00003 0.00004 2.06804 A4 2.02939 -0.00022 -0.00005 -0.00064 -0.00069 2.02870 A5 1.94186 0.00003 -0.00016 0.00022 0.00005 1.94191 A6 1.89996 0.00009 0.00022 0.00009 0.00031 1.90027 A7 1.91530 0.00013 -0.00009 0.00052 0.00043 1.91573 A8 1.89106 0.00006 0.00012 0.00010 0.00022 1.89127 A9 1.76713 -0.00006 -0.00002 -0.00023 -0.00025 1.76688 A10 2.04992 0.00001 -0.00001 0.00002 0.00001 2.04993 A11 1.87995 0.00000 0.00011 0.00016 0.00027 1.88021 A12 1.84346 -0.00002 -0.00011 -0.00029 -0.00040 1.84305 A13 1.91503 0.00002 0.00021 0.00018 0.00039 1.91542 A14 1.90745 -0.00003 -0.00021 -0.00018 -0.00040 1.90705 A15 1.85804 0.00001 0.00001 0.00012 0.00012 1.85817 A16 1.91503 0.00001 0.00001 0.00009 0.00009 1.91512 A17 1.95239 0.00003 0.00002 0.00008 0.00010 1.95249 A18 1.94268 -0.00005 -0.00001 -0.00022 -0.00023 1.94245 A19 1.87859 -0.00002 -0.00001 -0.00010 -0.00011 1.87848 A20 1.88104 0.00003 0.00001 0.00017 0.00018 1.88122 A21 1.89159 0.00001 -0.00001 -0.00001 -0.00002 1.89157 A22 2.11141 -0.00001 -0.00001 -0.00004 -0.00004 2.11137 A23 2.08630 0.00001 0.00000 0.00003 0.00003 2.08633 A24 2.08547 0.00000 0.00000 0.00000 0.00001 2.08548 A25 2.09437 0.00001 -0.00000 0.00003 0.00003 2.09439 A26 2.09013 -0.00001 0.00001 -0.00004 -0.00003 2.09010 A27 2.09864 -0.00000 -0.00000 0.00001 0.00000 2.09865 A28 2.08600 0.00000 0.00001 -0.00000 0.00000 2.08601 A29 2.09885 0.00000 -0.00001 0.00002 0.00001 2.09886 A30 2.09827 -0.00000 0.00000 -0.00001 -0.00001 2.09826 A31 2.10138 -0.00001 -0.00000 -0.00002 -0.00003 2.10136 A32 2.09451 0.00000 0.00000 0.00000 0.00001 2.09452 A33 2.08726 0.00001 0.00000 0.00002 0.00002 2.08728 A34 2.10509 -0.00000 -0.00000 0.00001 0.00000 2.10510 A35 2.08906 -0.00000 -0.00000 -0.00002 -0.00002 2.08904 A36 2.08866 0.00000 0.00001 0.00001 0.00002 2.08868 D1 1.75966 -0.00001 0.00032 0.00048 0.00080 1.76046 D2 -2.31391 0.00002 0.00000 0.00086 0.00086 -2.31305 D3 -0.38116 0.00001 0.00002 0.00074 0.00076 -0.38040 D4 -1.33935 0.00000 0.00033 0.00100 0.00133 -1.33801 D5 0.87027 0.00003 0.00001 0.00138 0.00139 0.87166 D6 2.80302 0.00002 0.00003 0.00126 0.00130 2.80431 D7 -3.08536 0.00001 0.00004 0.00029 0.00032 -3.08503 D8 0.05855 0.00001 0.00002 0.00032 0.00034 0.05889 D9 0.01580 -0.00000 0.00002 -0.00021 -0.00019 0.01561 D10 -3.12348 -0.00000 0.00000 -0.00018 -0.00018 -3.12366 D11 3.08652 -0.00001 -0.00002 -0.00037 -0.00038 3.08614 D12 -0.08447 -0.00001 -0.00003 -0.00033 -0.00035 -0.08482 D13 -0.01230 0.00000 -0.00001 0.00016 0.00015 -0.01215 D14 3.09989 0.00000 -0.00001 0.00020 0.00018 3.10007 D15 1.06399 -0.00005 -0.00321 -0.00013 -0.00334 1.06065 D16 -3.04778 -0.00002 -0.00284 0.00026 -0.00258 -3.05036 D17 -1.06751 -0.00001 -0.00283 0.00032 -0.00251 -1.07002 D18 -1.15881 -0.00003 -0.00285 -0.00037 -0.00322 -1.16203 D19 1.01260 0.00001 -0.00249 0.00002 -0.00246 1.01014 D20 2.99287 0.00001 -0.00248 0.00009 -0.00239 2.99048 D21 -3.07372 -0.00005 -0.00285 -0.00040 -0.00325 -3.07697 D22 -0.90231 -0.00001 -0.00248 -0.00001 -0.00249 -0.90480 D23 1.07796 -0.00000 -0.00248 0.00006 -0.00242 1.07554 D24 3.11703 0.00003 0.00009 0.00165 0.00173 3.11877 D25 -1.08254 0.00003 0.00009 0.00163 0.00172 -1.08082 D26 1.03650 0.00002 0.00008 0.00152 0.00160 1.03810 D27 0.96331 0.00000 -0.00024 0.00126 0.00103 0.96434 D28 3.04693 0.00000 -0.00024 0.00125 0.00101 3.04794 D29 -1.11722 -0.00001 -0.00025 0.00114 0.00089 -1.11633 D30 -1.06792 -0.00001 -0.00024 0.00113 0.00088 -1.06704 D31 1.01569 -0.00001 -0.00024 0.00111 0.00087 1.01656 D32 3.13474 -0.00002 -0.00025 0.00100 0.00075 3.13548 D33 -0.00820 0.00000 -0.00002 0.00011 0.00009 -0.00810 D34 -3.13924 0.00000 -0.00002 0.00009 0.00007 -3.13917 D35 3.13108 0.00000 0.00000 0.00008 0.00008 3.13116 D36 0.00004 0.00000 0.00000 0.00005 0.00006 0.00010 D37 -0.00316 0.00000 -0.00001 0.00005 0.00004 -0.00312 D38 -3.13323 0.00000 0.00001 -0.00001 -0.00001 -3.13324 D39 3.12783 0.00000 -0.00001 0.00007 0.00006 3.12789 D40 -0.00224 0.00000 0.00001 0.00001 0.00002 -0.00222 D41 0.00660 -0.00000 0.00003 -0.00010 -0.00007 0.00652 D42 -3.12701 -0.00000 0.00002 -0.00012 -0.00009 -3.12710 D43 3.13667 -0.00000 0.00001 -0.00004 -0.00003 3.13665 D44 0.00307 -0.00000 0.00000 -0.00005 -0.00005 0.00302 D45 0.00126 -0.00000 -0.00002 -0.00001 -0.00003 0.00123 D46 -3.11094 -0.00000 -0.00001 -0.00005 -0.00006 -3.11100 D47 3.13490 0.00000 -0.00001 0.00001 -0.00000 3.13489 D48 0.02270 -0.00000 -0.00001 -0.00003 -0.00003 0.02266 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.008705 0.001800 NO RMS Displacement 0.002126 0.001200 NO Predicted change in Energy=-5.391142D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000341 0.000151 -0.001698 2 6 0 0.001667 0.001759 1.504077 3 6 0 1.376704 -0.001370 2.180256 4 6 0 2.303544 1.178045 1.895915 5 1 0 3.233405 1.059528 2.456070 6 1 0 2.561488 1.246357 0.838073 7 1 0 1.848675 2.122072 2.200844 8 6 0 -0.236075 -1.210747 -0.657026 9 6 0 -0.184870 -1.295746 -2.044736 10 6 0 0.095271 -0.163775 -2.800240 11 6 0 0.319403 1.051076 -2.158430 12 6 0 0.271837 1.133179 -0.772606 13 1 0 0.419677 2.089014 -0.287185 14 1 0 0.525225 1.941605 -2.740492 15 1 0 0.128535 -0.223588 -3.881497 16 1 0 -0.373752 -2.244582 -2.532697 17 1 0 -0.465107 -2.097617 -0.075778 18 1 0 1.217638 -0.094596 3.257330 19 1 0 1.862828 -0.930242 1.856102 20 35 0 -1.116785 1.517987 2.236546 21 1 0 -0.555472 -0.862103 1.857148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505777 0.000000 3 C 2.579787 1.532304 0.000000 4 C 3.208289 2.614541 1.526729 0.000000 5 H 4.197095 3.531189 2.156135 1.091999 0.000000 6 H 2.969465 2.923229 2.182199 1.090978 1.761900 7 H 3.573525 2.897007 2.175359 1.091364 1.763978 8 C 1.397004 2.489389 3.480491 4.321285 5.184863 9 C 2.426448 3.783171 4.686627 5.276416 6.122840 10 C 2.804945 4.308515 5.145268 5.360114 6.242848 11 C 2.420276 3.823085 4.587997 4.515601 5.457572 12 C 1.397055 2.556636 3.350720 3.354229 4.381856 13 H 2.149580 2.782082 3.372516 3.024028 4.062309 14 H 3.397902 4.696113 5.358538 5.024113 5.925922 15 H 3.888358 5.391779 6.192912 6.330382 7.172960 16 H 3.403634 4.634925 5.505272 6.204425 6.986882 17 H 2.150060 2.668558 3.588344 4.720484 5.482410 18 H 3.480238 2.135829 1.092741 2.156909 2.457099 19 H 2.790324 2.111035 1.097359 2.154226 2.489504 20 Br 2.926010 2.021482 2.920463 3.454019 4.379787 21 H 2.123139 1.086886 2.139758 3.512504 4.290334 6 7 8 9 10 6 H 0.000000 7 H 1.769781 0.000000 8 C 4.012361 4.860173 0.000000 9 C 4.723912 5.817364 1.391253 0.000000 10 C 4.616061 5.771513 2.408175 1.389468 0.000000 11 C 3.747547 4.742254 2.771031 2.403079 1.392127 12 C 2.801713 3.507953 2.401108 2.779671 2.413413 13 H 2.561958 2.869393 3.384555 3.861484 3.390537 14 H 4.175627 5.118681 3.854573 3.386554 2.149664 15 H 5.509477 6.742098 3.391849 2.149753 1.083421 16 H 5.671365 6.812728 2.146139 1.083547 2.149725 17 H 4.601909 5.323756 1.084824 2.144371 3.387692 18 H 3.075206 2.535347 4.322182 5.614418 6.161059 19 H 2.502418 3.071754 3.286318 4.420768 5.039171 20 Br 3.944516 3.026574 4.073621 5.207199 5.446706 21 H 3.898661 3.847512 2.558249 3.943360 4.754197 11 12 13 14 15 11 C 0.000000 12 C 1.389069 0.000000 13 H 2.142178 1.082178 0.000000 14 H 1.083606 2.142507 2.459997 0.000000 15 H 2.151781 3.395078 4.283920 2.479378 0.000000 16 H 3.388495 3.863156 4.944887 4.286665 2.481123 17 H 3.855796 3.386252 4.284322 4.939309 4.283444 18 H 5.608016 4.317679 4.238924 6.371767 7.222578 19 H 4.735424 3.701225 3.973949 5.582594 6.035493 20 Br 4.647198 3.336366 3.009319 5.257999 6.481848 21 H 4.533269 3.403116 3.775999 5.492448 5.814432 16 17 18 19 20 16 H 0.000000 17 H 2.463005 0.000000 18 H 6.378039 4.237138 0.000000 19 H 5.098169 3.242562 1.754428 0.000000 20 Br 6.120024 4.340981 3.015287 3.875133 0.000000 21 H 4.605976 2.295837 2.386105 2.419260 2.474639 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 0.808712 0.056881 0.331219 2 6 0 -0.597393 0.336091 0.791952 3 6 0 -1.086007 1.780364 0.639356 4 6 0 -1.130168 2.363133 -0.771081 5 1 0 -1.516672 3.383850 -0.736245 6 1 0 -0.139545 2.400313 -1.226619 7 1 0 -1.785831 1.780367 -1.420361 8 6 0 1.811964 -0.030679 1.299431 9 6 0 3.141895 -0.219768 0.937331 10 6 0 3.487302 -0.334050 -0.403659 11 6 0 2.494045 -0.261619 -1.376395 12 6 0 1.167245 -0.068765 -1.013188 13 1 0 0.401075 -0.042726 -1.777005 14 1 0 2.752800 -0.363221 -2.423736 15 1 0 4.520653 -0.489123 -0.689909 16 1 0 3.903808 -0.287140 1.704809 17 1 0 1.550325 0.047729 2.349308 18 1 0 -2.075850 1.846916 1.097465 19 1 0 -0.414384 2.386292 1.260620 20 35 0 -1.916978 -0.927015 -0.073871 21 1 0 -0.687698 0.052735 1.837359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5731010 0.5618662 0.5126368 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 748.4047937037 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= 2.11D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272944/Gau-162316.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001157 0.000144 0.000385 Ang= -0.14 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) = -2923.83413076 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 0.000025920 -0.000018014 -0.000009440 2 6 -0.000049309 0.000032409 0.000035218 3 6 0.000024139 -0.000015248 -0.000025154 4 6 0.000002758 0.000008413 0.000014013 5 1 0.000001916 -0.000003869 -0.000008669 6 1 0.000004192 0.000000833 0.000007576 7 1 -0.000003817 0.000001472 -0.000000787 8 6 -0.000010178 0.000002815 -0.000004137 9 6 0.000001123 0.000000688 0.000001503 10 6 0.000002902 0.000000015 0.000000764 11 6 -0.000004309 0.000002410 -0.000004706 12 6 -0.000004737 0.000001595 0.000007088 13 1 -0.000009509 0.000002211 -0.000002003 14 1 -0.000002374 -0.000000351 -0.000000051 15 1 -0.000001493 -0.000000112 0.000000510 16 1 0.000001417 -0.000001298 -0.000000503 17 1 0.000001503 0.000000002 -0.000000389 18 1 0.000002798 0.000010796 0.000004436 19 1 -0.000004715 0.000001140 0.000001393 20 35 0.000010504 -0.000021216 -0.000017939 21 1 0.000011269 -0.000004692 0.000001277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049309 RMS 0.000012148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031847 RMS 0.000006871 Search for a local minimum. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.43D-07 DEPred=-5.39D-07 R= 4.51D-01 Trust test= 4.51D-01 RLast= 9.61D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00373 0.00421 0.00738 0.01605 0.02135 Eigenvalues --- 0.02165 0.02183 0.02198 0.02207 0.02214 Eigenvalues --- 0.02216 0.02220 0.03408 0.04268 0.04779 Eigenvalues --- 0.05371 0.05455 0.05669 0.09131 0.11010 Eigenvalues --- 0.12558 0.13020 0.15953 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16039 Eigenvalues --- 0.18705 0.21526 0.22000 0.22005 0.23449 Eigenvalues --- 0.24472 0.24992 0.29335 0.29727 0.31852 Eigenvalues --- 0.33966 0.34491 0.34584 0.34661 0.34898 Eigenvalues --- 0.35208 0.35418 0.35563 0.35569 0.35584 Eigenvalues --- 0.35740 0.42413 0.42545 0.46344 0.46662 Eigenvalues --- 0.47194 0.47361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.09668806D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97575 0.00749 0.01677 Iteration 1 RMS(Cart)= 0.00039029 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84551 0.00001 -0.00000 0.00004 0.00004 2.84555 R2 2.63995 -0.00000 0.00000 -0.00000 -0.00000 2.63995 R3 2.64005 0.00000 0.00000 0.00000 0.00000 2.64006 R4 2.89563 0.00002 -0.00000 0.00007 0.00007 2.89570 R5 3.82005 -0.00003 0.00001 -0.00025 -0.00024 3.81981 R6 2.05392 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R7 2.88510 0.00000 0.00000 0.00001 0.00001 2.88511 R8 2.06498 0.00000 -0.00000 0.00002 0.00002 2.06500 R9 2.07371 -0.00000 0.00000 -0.00002 -0.00002 2.07369 R10 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R11 2.06165 -0.00001 -0.00000 -0.00001 -0.00001 2.06164 R12 2.06238 0.00000 0.00000 -0.00001 -0.00000 2.06238 R13 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R14 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R15 2.62571 0.00000 -0.00000 0.00000 0.00000 2.62572 R16 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R17 2.63074 -0.00000 -0.00000 -0.00000 -0.00000 2.63074 R18 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R19 2.62496 0.00000 -0.00000 0.00001 0.00001 2.62497 R20 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04772 R21 2.04502 0.00000 -0.00000 0.00000 0.00000 2.04502 A1 2.06028 0.00001 -0.00000 0.00005 0.00005 2.06033 A2 2.15408 -0.00001 0.00000 -0.00004 -0.00004 2.15404 A3 2.06804 -0.00000 -0.00000 -0.00000 -0.00000 2.06804 A4 2.02870 -0.00001 0.00001 -0.00009 -0.00008 2.02863 A5 1.94191 -0.00001 -0.00002 -0.00002 -0.00003 1.94188 A6 1.90027 0.00001 0.00001 -0.00001 0.00001 1.90028 A7 1.91573 0.00002 -0.00002 0.00018 0.00016 1.91589 A8 1.89127 -0.00001 0.00001 -0.00011 -0.00010 1.89117 A9 1.76688 0.00000 0.00000 0.00005 0.00005 1.76693 A10 2.04993 0.00003 -0.00000 0.00015 0.00015 2.05007 A11 1.88021 -0.00001 0.00000 -0.00004 -0.00003 1.88018 A12 1.84305 -0.00001 -0.00000 -0.00005 -0.00005 1.84300 A13 1.91542 -0.00002 0.00001 -0.00013 -0.00012 1.91530 A14 1.90705 -0.00000 -0.00001 0.00004 0.00003 1.90709 A15 1.85817 0.00001 -0.00000 0.00002 0.00002 1.85818 A16 1.91512 -0.00000 -0.00000 -0.00002 -0.00003 1.91510 A17 1.95249 0.00000 -0.00000 0.00002 0.00002 1.95251 A18 1.94245 -0.00000 0.00000 -0.00001 -0.00000 1.94245 A19 1.87848 -0.00001 0.00000 -0.00008 -0.00008 1.87840 A20 1.88122 0.00001 -0.00000 0.00007 0.00007 1.88129 A21 1.89157 0.00000 -0.00000 0.00002 0.00002 1.89158 A22 2.11137 0.00000 0.00000 -0.00001 -0.00001 2.11136 A23 2.08633 -0.00000 -0.00000 0.00000 0.00000 2.08634 A24 2.08548 -0.00000 0.00000 0.00000 0.00000 2.08548 A25 2.09439 0.00000 -0.00000 0.00001 0.00001 2.09440 A26 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A27 2.09865 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A28 2.08601 0.00000 0.00000 0.00000 0.00000 2.08601 A29 2.09886 -0.00000 -0.00000 0.00000 -0.00000 2.09886 A30 2.09826 -0.00000 0.00000 -0.00000 -0.00000 2.09826 A31 2.10136 -0.00000 0.00000 -0.00001 -0.00001 2.10135 A32 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A33 2.08728 0.00000 -0.00000 0.00001 0.00001 2.08729 A34 2.10510 0.00000 -0.00000 0.00001 0.00000 2.10510 A35 2.08904 0.00000 0.00000 0.00001 0.00001 2.08905 A36 2.08868 -0.00000 0.00000 -0.00002 -0.00002 2.08866 D1 1.76046 -0.00001 0.00001 -0.00030 -0.00029 1.76017 D2 -2.31305 0.00000 -0.00002 -0.00013 -0.00015 -2.31320 D3 -0.38040 0.00000 -0.00002 -0.00008 -0.00010 -0.38050 D4 -1.33801 -0.00001 -0.00000 -0.00063 -0.00063 -1.33864 D5 0.87166 -0.00000 -0.00003 -0.00046 -0.00049 0.87117 D6 2.80431 -0.00000 -0.00003 -0.00042 -0.00044 2.80387 D7 -3.08503 -0.00000 -0.00000 -0.00005 -0.00006 -3.08509 D8 0.05889 -0.00000 -0.00001 -0.00014 -0.00015 0.05874 D9 0.01561 0.00001 0.00001 0.00026 0.00027 0.01588 D10 -3.12366 0.00000 0.00000 0.00017 0.00018 -3.12348 D11 3.08614 0.00000 0.00001 0.00011 0.00012 3.08626 D12 -0.08482 -0.00000 0.00001 -0.00000 0.00000 -0.08482 D13 -0.01215 -0.00000 -0.00000 -0.00022 -0.00023 -0.01237 D14 3.10007 -0.00001 -0.00001 -0.00034 -0.00034 3.09973 D15 1.06065 0.00000 -0.00020 0.00014 -0.00006 1.06059 D16 -3.05036 -0.00000 -0.00019 0.00004 -0.00015 -3.05051 D17 -1.07002 -0.00000 -0.00019 0.00003 -0.00016 -1.07018 D18 -1.16203 0.00001 -0.00017 0.00007 -0.00010 -1.16214 D19 1.01014 0.00000 -0.00016 -0.00003 -0.00019 1.00995 D20 2.99048 0.00000 -0.00016 -0.00004 -0.00020 2.99027 D21 -3.07697 0.00000 -0.00017 -0.00002 -0.00019 -3.07716 D22 -0.90480 -0.00000 -0.00016 -0.00012 -0.00028 -0.90507 D23 1.07554 -0.00001 -0.00016 -0.00013 -0.00029 1.07525 D24 3.11877 0.00000 -0.00003 0.00027 0.00024 3.11900 D25 -1.08082 -0.00000 -0.00003 0.00017 0.00013 -1.08069 D26 1.03810 -0.00000 -0.00003 0.00020 0.00017 1.03827 D27 0.96434 0.00000 -0.00005 0.00032 0.00027 0.96461 D28 3.04794 -0.00000 -0.00005 0.00022 0.00017 3.04811 D29 -1.11633 -0.00000 -0.00004 0.00025 0.00021 -1.11612 D30 -1.06704 0.00001 -0.00004 0.00034 0.00030 -1.06674 D31 1.01656 -0.00000 -0.00004 0.00024 0.00020 1.01676 D32 3.13548 0.00000 -0.00004 0.00028 0.00024 3.13572 D33 -0.00810 -0.00000 -0.00000 -0.00011 -0.00012 -0.00822 D34 -3.13917 -0.00000 -0.00000 -0.00009 -0.00010 -3.13926 D35 3.13116 -0.00000 -0.00000 -0.00002 -0.00003 3.13114 D36 0.00010 -0.00000 -0.00000 -0.00001 -0.00001 0.00009 D37 -0.00312 -0.00000 -0.00000 -0.00008 -0.00008 -0.00320 D38 -3.13324 0.00000 0.00000 0.00003 0.00003 -3.13320 D39 3.12789 -0.00000 -0.00000 -0.00010 -0.00010 3.12779 D40 -0.00222 0.00000 0.00000 0.00001 0.00001 -0.00221 D41 0.00652 0.00000 0.00000 0.00012 0.00012 0.00665 D42 -3.12710 0.00000 0.00000 0.00012 0.00013 -3.12698 D43 3.13665 0.00000 0.00000 0.00001 0.00001 3.13665 D44 0.00302 0.00000 0.00000 0.00001 0.00001 0.00303 D45 0.00123 0.00000 -0.00000 0.00003 0.00003 0.00127 D46 -3.11100 0.00000 0.00000 0.00015 0.00015 -3.11084 D47 3.13489 0.00000 -0.00000 0.00003 0.00003 3.13492 D48 0.02266 0.00000 0.00000 0.00015 0.00015 0.02281 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001674 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-2.546187D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5058 -DE/DX = 0.0 ! ! R2 R(1,8) 1.397 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3971 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5323 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0215 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0869 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5267 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0927 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0974 -DE/DX = 0.0 ! ! R10 R(4,5) 1.092 -DE/DX = 0.0 ! ! R11 R(4,6) 1.091 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0914 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3913 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0848 -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) 1.3921 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3891 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0822 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.0453 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.4199 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.4901 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.2361 -DE/DX = 0.0 ! ! A5 A(1,2,20) 111.2634 -DE/DX = 0.0 ! ! A6 A(1,2,21) 108.8775 -DE/DX = 0.0 ! ! A7 A(3,2,20) 109.7632 -DE/DX = 0.0 ! ! A8 A(3,2,21) 108.3619 -DE/DX = 0.0 ! ! A9 A(20,2,21) 101.2347 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.4521 -DE/DX = 0.0 ! ! A11 A(2,3,18) 107.7283 -DE/DX = 0.0 ! ! A12 A(2,3,19) 105.5991 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.7457 -DE/DX = 0.0 ! ! A14 A(4,3,19) 109.266 -DE/DX = 0.0 ! ! A15 A(18,3,19) 106.465 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.7283 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.8692 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.2944 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.6289 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.786 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.3788 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9726 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5382 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.4891 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9999 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7538 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2435 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5194 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.256 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.2213 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.399 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.007 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.5925 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6131 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.6933 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.6724 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 100.8668 -DE/DX = 0.0 ! ! D2 D(8,1,2,20) -132.5282 -DE/DX = 0.0 ! ! D3 D(8,1,2,21) -21.7954 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -76.6625 -DE/DX = 0.0 ! ! D5 D(12,1,2,20) 49.9426 -DE/DX = 0.0 ! ! D6 D(12,1,2,21) 160.6754 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -176.7593 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 3.374 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.8944 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -178.9723 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 176.8228 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -4.8599 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.6961 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.6212 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 60.7709 -DE/DX = 0.0 ! ! D16 D(1,2,3,18) -174.7729 -DE/DX = 0.0 ! ! D17 D(1,2,3,19) -61.3077 -DE/DX = 0.0 ! ! D18 D(20,2,3,4) -66.5797 -DE/DX = 0.0 ! ! D19 D(20,2,3,18) 57.8765 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) 171.3418 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) -176.2974 -DE/DX = 0.0 ! ! D22 D(21,2,3,18) -51.8412 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 61.624 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 178.6922 -DE/DX = 0.0 ! ! D25 D(2,3,4,6) -61.9264 -DE/DX = 0.0 ! ! D26 D(2,3,4,7) 59.4787 -DE/DX = 0.0 ! ! D27 D(18,3,4,5) 55.2526 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) 174.6339 -DE/DX = 0.0 ! ! D29 D(18,3,4,7) -63.9609 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) -61.1366 -DE/DX = 0.0 ! ! D31 D(19,3,4,6) 58.2448 -DE/DX = 0.0 ! ! D32 D(19,3,4,7) 179.6499 -DE/DX = 0.0 ! ! D33 D(1,8,9,10) -0.4643 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.861 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.4025 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) 0.0058 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1787 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.5212 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.215 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.1274 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3738 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.1698 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.7165 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1729 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0707 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.2469 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.6162 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.2986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000341 0.000151 -0.001698 2 6 0 0.001667 0.001759 1.504077 3 6 0 1.376704 -0.001370 2.180256 4 6 0 2.303544 1.178045 1.895915 5 1 0 3.233405 1.059528 2.456070 6 1 0 2.561488 1.246357 0.838073 7 1 0 1.848675 2.122072 2.200844 8 6 0 -0.236075 -1.210747 -0.657026 9 6 0 -0.184870 -1.295746 -2.044736 10 6 0 0.095271 -0.163775 -2.800240 11 6 0 0.319403 1.051076 -2.158430 12 6 0 0.271837 1.133179 -0.772606 13 1 0 0.419677 2.089014 -0.287185 14 1 0 0.525225 1.941605 -2.740492 15 1 0 0.128535 -0.223588 -3.881497 16 1 0 -0.373752 -2.244582 -2.532697 17 1 0 -0.465107 -2.097617 -0.075778 18 1 0 1.217638 -0.094596 3.257330 19 1 0 1.862828 -0.930242 1.856102 20 35 0 -1.116785 1.517987 2.236546 21 1 0 -0.555472 -0.862103 1.857148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505777 0.000000 3 C 2.579787 1.532304 0.000000 4 C 3.208289 2.614541 1.526729 0.000000 5 H 4.197095 3.531189 2.156135 1.091999 0.000000 6 H 2.969465 2.923229 2.182199 1.090978 1.761900 7 H 3.573525 2.897007 2.175359 1.091364 1.763978 8 C 1.397004 2.489389 3.480491 4.321285 5.184863 9 C 2.426448 3.783171 4.686627 5.276416 6.122840 10 C 2.804945 4.308515 5.145268 5.360114 6.242848 11 C 2.420276 3.823085 4.587997 4.515601 5.457572 12 C 1.397055 2.556636 3.350720 3.354229 4.381856 13 H 2.149580 2.782082 3.372516 3.024028 4.062309 14 H 3.397902 4.696113 5.358538 5.024113 5.925922 15 H 3.888358 5.391779 6.192912 6.330382 7.172960 16 H 3.403634 4.634925 5.505272 6.204425 6.986882 17 H 2.150060 2.668558 3.588344 4.720484 5.482410 18 H 3.480238 2.135829 1.092741 2.156909 2.457099 19 H 2.790324 2.111035 1.097359 2.154226 2.489504 20 Br 2.926010 2.021482 2.920463 3.454019 4.379787 21 H 2.123139 1.086886 2.139758 3.512504 4.290334 6 7 8 9 10 6 H 0.000000 7 H 1.769781 0.000000 8 C 4.012361 4.860173 0.000000 9 C 4.723912 5.817364 1.391253 0.000000 10 C 4.616061 5.771513 2.408175 1.389468 0.000000 11 C 3.747547 4.742254 2.771031 2.403079 1.392127 12 C 2.801713 3.507953 2.401108 2.779671 2.413413 13 H 2.561958 2.869393 3.384555 3.861484 3.390537 14 H 4.175627 5.118681 3.854573 3.386554 2.149664 15 H 5.509477 6.742098 3.391849 2.149753 1.083421 16 H 5.671365 6.812728 2.146139 1.083547 2.149725 17 H 4.601909 5.323756 1.084824 2.144371 3.387692 18 H 3.075206 2.535347 4.322182 5.614418 6.161059 19 H 2.502418 3.071754 3.286318 4.420768 5.039171 20 Br 3.944516 3.026574 4.073621 5.207199 5.446706 21 H 3.898661 3.847512 2.558249 3.943360 4.754197 11 12 13 14 15 11 C 0.000000 12 C 1.389069 0.000000 13 H 2.142178 1.082178 0.000000 14 H 1.083606 2.142507 2.459997 0.000000 15 H 2.151781 3.395078 4.283920 2.479378 0.000000 16 H 3.388495 3.863156 4.944887 4.286665 2.481123 17 H 3.855796 3.386252 4.284322 4.939309 4.283444 18 H 5.608016 4.317679 4.238924 6.371767 7.222578 19 H 4.735424 3.701225 3.973949 5.582594 6.035493 20 Br 4.647198 3.336366 3.009319 5.257999 6.481848 21 H 4.533269 3.403116 3.775999 5.492448 5.814432 16 17 18 19 20 16 H 0.000000 17 H 2.463005 0.000000 18 H 6.378039 4.237138 0.000000 19 H 5.098169 3.242562 1.754428 0.000000 20 Br 6.120024 4.340981 3.015287 3.875133 0.000000 21 H 4.605976 2.295837 2.386105 2.419260 2.474639 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 0.808712 0.056881 0.331219 2 6 0 -0.597393 0.336091 0.791952 3 6 0 -1.086007 1.780364 0.639356 4 6 0 -1.130168 2.363133 -0.771081 5 1 0 -1.516672 3.383850 -0.736245 6 1 0 -0.139545 2.400313 -1.226619 7 1 0 -1.785831 1.780367 -1.420361 8 6 0 1.811964 -0.030679 1.299431 9 6 0 3.141895 -0.219768 0.937331 10 6 0 3.487302 -0.334050 -0.403659 11 6 0 2.494045 -0.261619 -1.376395 12 6 0 1.167245 -0.068765 -1.013188 13 1 0 0.401075 -0.042726 -1.777005 14 1 0 2.752800 -0.363221 -2.423736 15 1 0 4.520653 -0.489123 -0.689909 16 1 0 3.903808 -0.287140 1.704809 17 1 0 1.550325 0.047729 2.349308 18 1 0 -2.075850 1.846916 1.097465 19 1 0 -0.414384 2.386292 1.260620 20 35 0 -1.916978 -0.927015 -0.073871 21 1 0 -0.687698 0.052735 1.837359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5731010 0.5618662 0.5126368 ********************************************************************** 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 -- -482.79966 -62.45406 -56.27378 -56.27000 -56.26999 Alpha occ. eigenvalues -- -10.24057 -10.19591 -10.18660 -10.18513 -10.18333 Alpha occ. eigenvalues -- -10.18265 -10.18208 -10.18140 -10.16384 -8.67240 Alpha occ. eigenvalues -- -6.50307 -6.49105 -6.49100 -2.61337 -2.60999 Alpha occ. eigenvalues -- -2.60995 -2.60040 -2.60039 -0.87797 -0.83078 Alpha occ. eigenvalues -- -0.76234 -0.75961 -0.75384 -0.68462 -0.62304 Alpha occ. eigenvalues -- -0.61906 -0.57575 -0.52247 -0.48644 -0.47519 Alpha occ. eigenvalues -- -0.46046 -0.44931 -0.43290 -0.42978 -0.39798 Alpha occ. eigenvalues -- -0.38347 -0.37228 -0.36819 -0.35503 -0.35010 Alpha occ. eigenvalues -- -0.33793 -0.28268 -0.27655 -0.26638 -0.25726 Alpha virt. eigenvalues -- -0.04304 -0.02391 -0.00636 -0.00118 0.00913 Alpha virt. eigenvalues -- 0.01439 0.02580 0.03221 0.03481 0.04308 Alpha virt. eigenvalues -- 0.05288 0.05460 0.06225 0.06362 0.07140 Alpha virt. eigenvalues -- 0.08527 0.08829 0.08929 0.09417 0.09785 Alpha virt. eigenvalues -- 0.10198 0.10863 0.11713 0.12174 0.12471 Alpha virt. eigenvalues -- 0.13354 0.14012 0.14614 0.14841 0.15481 Alpha virt. eigenvalues -- 0.16169 0.16488 0.16858 0.17097 0.18181 Alpha virt. eigenvalues -- 0.18504 0.19640 0.19755 0.19811 0.20308 Alpha virt. eigenvalues -- 0.20406 0.21263 0.21770 0.21967 0.22508 Alpha virt. eigenvalues -- 0.22989 0.23550 0.24346 0.24896 0.25484 Alpha virt. eigenvalues -- 0.26119 0.26473 0.27229 0.27583 0.28563 Alpha virt. eigenvalues -- 0.29978 0.30772 0.31824 0.32372 0.33053 Alpha virt. eigenvalues -- 0.34894 0.35483 0.35613 0.37223 0.38423 Alpha virt. eigenvalues -- 0.39824 0.40042 0.42118 0.43136 0.43788 Alpha virt. eigenvalues -- 0.46337 0.47311 0.48297 0.49774 0.49845 Alpha virt. eigenvalues -- 0.50989 0.51620 0.52266 0.52560 0.53375 Alpha virt. eigenvalues -- 0.54024 0.55802 0.56143 0.56902 0.58332 Alpha virt. eigenvalues -- 0.59176 0.60184 0.60918 0.61734 0.62355 Alpha virt. eigenvalues -- 0.63360 0.63636 0.64099 0.64287 0.65074 Alpha virt. eigenvalues -- 0.65805 0.66851 0.67398 0.68253 0.68769 Alpha virt. eigenvalues -- 0.69314 0.71411 0.72351 0.73442 0.75596 Alpha virt. eigenvalues -- 0.75919 0.76930 0.77474 0.78175 0.78668 Alpha virt. eigenvalues -- 0.79482 0.80247 0.81172 0.82263 0.83015 Alpha virt. eigenvalues -- 0.83336 0.84581 0.85100 0.85806 0.88656 Alpha virt. eigenvalues -- 0.89167 0.92983 0.93827 0.95587 0.97816 Alpha virt. eigenvalues -- 1.01760 1.02649 1.03180 1.06817 1.07389 Alpha virt. eigenvalues -- 1.09416 1.12399 1.13479 1.16498 1.17856 Alpha virt. eigenvalues -- 1.18943 1.19672 1.22095 1.23068 1.27148 Alpha virt. eigenvalues -- 1.28693 1.29433 1.30791 1.31681 1.32742 Alpha virt. eigenvalues -- 1.33398 1.34069 1.35421 1.36042 1.38425 Alpha virt. eigenvalues -- 1.39830 1.41136 1.42585 1.45889 1.47572 Alpha virt. eigenvalues -- 1.49313 1.50745 1.53362 1.55749 1.57039 Alpha virt. eigenvalues -- 1.60842 1.61580 1.62989 1.67775 1.70362 Alpha virt. eigenvalues -- 1.71542 1.76155 1.77489 1.79277 1.80674 Alpha virt. eigenvalues -- 1.87153 1.87645 1.90829 1.91727 1.92279 Alpha virt. eigenvalues -- 1.93486 1.96197 1.97864 1.99135 2.02252 Alpha virt. eigenvalues -- 2.02816 2.06047 2.11237 2.12669 2.14856 Alpha virt. eigenvalues -- 2.19226 2.19552 2.20276 2.22444 2.23701 Alpha virt. eigenvalues -- 2.28394 2.31104 2.32614 2.33226 2.35822 Alpha virt. eigenvalues -- 2.37527 2.39406 2.43025 2.47662 2.49674 Alpha virt. eigenvalues -- 2.56321 2.58667 2.65408 2.65868 2.66081 Alpha virt. eigenvalues -- 2.68109 2.71289 2.73497 2.74844 2.75518 Alpha virt. eigenvalues -- 2.77345 2.78707 2.83080 2.83852 2.84221 Alpha virt. eigenvalues -- 2.85454 2.87808 2.88560 2.90937 2.91501 Alpha virt. eigenvalues -- 2.97076 2.99418 3.05284 3.07779 3.11151 Alpha virt. eigenvalues -- 3.11787 3.13090 3.16392 3.17785 3.20424 Alpha virt. eigenvalues -- 3.23696 3.25889 3.27151 3.28618 3.29433 Alpha virt. eigenvalues -- 3.30458 3.31077 3.31816 3.34739 3.35578 Alpha virt. eigenvalues -- 3.36153 3.39776 3.42758 3.45006 3.46220 Alpha virt. eigenvalues -- 3.46532 3.49251 3.50205 3.53150 3.53684 Alpha virt. eigenvalues -- 3.56120 3.56452 3.57427 3.58506 3.59121 Alpha virt. eigenvalues -- 3.61301 3.64189 3.64485 3.66046 3.67103 Alpha virt. eigenvalues -- 3.69067 3.69151 3.73757 3.75589 3.76812 Alpha virt. eigenvalues -- 3.77595 3.82483 3.85904 3.88102 3.89933 Alpha virt. eigenvalues -- 3.92311 3.94184 3.95422 3.97260 3.99649 Alpha virt. eigenvalues -- 4.08939 4.11169 4.22055 4.23602 4.24621 Alpha virt. eigenvalues -- 4.25894 4.37348 4.51626 4.53575 4.57754 Alpha virt. eigenvalues -- 4.66609 4.82593 4.87127 5.29274 6.26220 Alpha virt. eigenvalues -- 6.27108 6.33301 6.38475 6.43047 6.93141 Alpha virt. eigenvalues -- 7.63574 7.66143 7.81535 23.64549 23.86723 Alpha virt. eigenvalues -- 23.94706 24.00223 24.02551 24.04292 24.08539 Alpha virt. eigenvalues -- 24.10589 24.15295 48.14699 289.84277 289.86791 Alpha virt. eigenvalues -- 290.048401020.99035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.646583 -1.127324 -0.142699 0.007773 0.000847 -0.028141 2 C -1.127324 6.394601 0.147352 -0.027114 0.021638 -0.013508 3 C -0.142699 0.147352 5.381011 0.068851 -0.028972 -0.037728 4 C 0.007773 -0.027114 0.068851 5.268548 0.384725 0.426054 5 H 0.000847 0.021638 -0.028972 0.384725 0.569818 -0.027959 6 H -0.028141 -0.013508 -0.037728 0.426054 -0.027959 0.550055 7 H 0.023975 -0.014370 -0.066350 0.446192 -0.026255 -0.032737 8 C -1.008479 -0.055294 -0.003057 0.014259 -0.003862 0.004130 9 C 0.164577 -0.197779 0.015118 0.006400 0.000096 -0.003771 10 C -0.802833 -0.007293 0.016721 -0.000845 -0.000218 0.003376 11 C -0.140436 -0.056189 0.047218 -0.037434 0.000498 0.001351 12 C -0.427294 0.416040 0.170353 -0.002390 0.002577 0.030870 13 H -0.077515 0.003142 -0.004631 -0.000216 0.000285 -0.003405 14 H 0.043659 0.000810 -0.000243 -0.000144 -0.000001 -0.000003 15 H -0.003058 0.001547 -0.000211 0.000074 -0.000000 0.000003 16 H 0.019963 0.001826 0.000315 -0.000123 0.000000 -0.000002 17 H -0.102011 0.007478 -0.007920 0.000581 -0.000000 -0.000035 18 H 0.028070 -0.080341 0.432533 -0.032294 -0.007175 0.007110 19 H -0.034287 -0.022448 0.416682 -0.046587 -0.005458 -0.006135 20 Br -0.094649 0.360109 -0.097830 -0.024236 0.000248 -0.001754 21 H -0.185799 0.446464 -0.005912 0.002668 -0.000226 -0.000314 7 8 9 10 11 12 1 C 0.023975 -1.008479 0.164577 -0.802833 -0.140436 -0.427294 2 C -0.014370 -0.055294 -0.197779 -0.007293 -0.056189 0.416040 3 C -0.066350 -0.003057 0.015118 0.016721 0.047218 0.170353 4 C 0.446192 0.014259 0.006400 -0.000845 -0.037434 -0.002390 5 H -0.026255 -0.003862 0.000096 -0.000218 0.000498 0.002577 6 H -0.032737 0.004130 -0.003771 0.003376 0.001351 0.030870 7 H 0.536961 0.004735 0.000779 -0.000595 -0.001768 -0.018348 8 C 0.004735 9.650111 -0.019448 0.355343 -0.959293 -2.259876 9 C 0.000779 -0.019448 5.771026 0.277363 0.310767 -0.515045 10 C -0.000595 0.355343 0.277363 5.402952 0.293648 0.214607 11 C -0.001768 -0.959293 0.310767 0.293648 6.093817 0.408549 12 C -0.018348 -2.259876 -0.515045 0.214607 0.408549 8.345628 13 H -0.000562 0.002796 -0.006101 0.020795 -0.091134 0.488057 14 H 0.000007 -0.002780 0.023369 -0.083907 0.425756 -0.071285 15 H 0.000000 0.026220 -0.075277 0.432431 -0.076242 0.031240 16 H -0.000000 -0.048499 0.412691 -0.065748 0.023326 -0.007445 17 H 0.000003 0.460581 -0.037839 0.025612 -0.006947 -0.010576 18 H -0.004925 0.005723 -0.000565 -0.000109 0.002528 -0.004869 19 H 0.007402 0.022788 -0.001279 0.001639 -0.006866 -0.000645 20 Br 0.004339 -0.182502 -0.035505 -0.002495 0.037378 0.139311 21 H 0.000017 0.148269 0.024677 -0.000423 -0.004513 -0.096245 13 14 15 16 17 18 1 C -0.077515 0.043659 -0.003058 0.019963 -0.102011 0.028070 2 C 0.003142 0.000810 0.001547 0.001826 0.007478 -0.080341 3 C -0.004631 -0.000243 -0.000211 0.000315 -0.007920 0.432533 4 C -0.000216 -0.000144 0.000074 -0.000123 0.000581 -0.032294 5 H 0.000285 -0.000001 -0.000000 0.000000 -0.000000 -0.007175 6 H -0.003405 -0.000003 0.000003 -0.000002 -0.000035 0.007110 7 H -0.000562 0.000007 0.000000 -0.000000 0.000003 -0.004925 8 C 0.002796 -0.002780 0.026220 -0.048499 0.460581 0.005723 9 C -0.006101 0.023369 -0.075277 0.412691 -0.037839 -0.000565 10 C 0.020795 -0.083907 0.432431 -0.065748 0.025612 -0.000109 11 C -0.091134 0.425756 -0.076242 0.023326 -0.006947 0.002528 12 C 0.488057 -0.071285 0.031240 -0.007445 -0.010576 -0.004869 13 H 0.556673 -0.005258 -0.000412 0.000098 -0.000382 -0.000269 14 H -0.005258 0.588297 -0.005530 -0.000419 0.000103 -0.000001 15 H -0.000412 -0.005530 0.589551 -0.005615 -0.000428 0.000000 16 H 0.000098 -0.000419 -0.005615 0.589857 -0.006354 -0.000001 17 H -0.000382 0.000103 -0.000428 -0.006354 0.590684 -0.000101 18 H -0.000269 -0.000001 0.000000 -0.000001 -0.000101 0.584099 19 H -0.000104 0.000002 -0.000000 0.000004 0.000216 -0.036203 20 Br 0.003855 0.000467 -0.000110 0.000037 0.001526 -0.009029 21 H -0.000058 0.000024 -0.000003 -0.000091 0.006576 -0.007720 19 20 21 1 C -0.034287 -0.094649 -0.185799 2 C -0.022448 0.360109 0.446464 3 C 0.416682 -0.097830 -0.005912 4 C -0.046587 -0.024236 0.002668 5 H -0.005458 0.000248 -0.000226 6 H -0.006135 -0.001754 -0.000314 7 H 0.007402 0.004339 0.000017 8 C 0.022788 -0.182502 0.148269 9 C -0.001279 -0.035505 0.024677 10 C 0.001639 -0.002495 -0.000423 11 C -0.006866 0.037378 -0.004513 12 C -0.000645 0.139311 -0.096245 13 H -0.000104 0.003855 -0.000058 14 H 0.000002 0.000467 0.000024 15 H -0.000000 -0.000110 -0.000003 16 H 0.000004 0.000037 -0.000091 17 H 0.000216 0.001526 0.006576 18 H -0.036203 -0.009029 -0.007720 19 H 0.586570 0.009955 -0.006490 20 Br 0.009955 35.003545 -0.040871 21 H -0.006490 -0.040871 0.580091 Mulliken charges: 1 1 C 1.239079 2 C -0.199346 3 C -0.300600 4 C -0.454740 5 H 0.119395 6 H 0.132544 7 H 0.141500 8 C -0.151866 9 C -0.114252 10 C -0.080023 11 C -0.264014 12 C -0.833213 13 H 0.114347 14 H 0.087076 15 H 0.085819 16 H 0.086182 17 H 0.079234 18 H 0.123542 19 H 0.121245 20 Br -0.071788 21 H 0.139879 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.239079 2 C -0.059467 3 C -0.055813 4 C -0.061301 8 C -0.072631 9 C -0.028070 10 C 0.005796 11 C -0.176938 12 C -0.718866 20 Br -0.071788 Electronic spatial extent (au): = 2270.0748 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6126 Y= 1.5905 Z= 0.6713 Tot= 2.3624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.1983 YY= -76.4501 ZZ= -68.6083 XY= -3.2668 XZ= -0.3218 YZ= 1.2493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2206 YY= -4.0312 ZZ= 3.8106 XY= -3.2668 XZ= -0.3218 YZ= 1.2493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.6245 YYY= -22.2171 ZZZ= 0.0624 XYY= -31.7186 XXY= -13.1407 XXZ= -2.1490 XZZ= -13.4955 YZZ= -10.4724 YYZ= -0.6142 XYZ= -0.9609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1762.9894 YYYY= -601.4794 ZZZZ= -410.8195 XXXY= 29.4213 XXXZ= 8.6963 YYYX= 56.8093 YYYZ= 7.0695 ZZZX= 1.0756 ZZZY= 6.7954 XXYY= -430.9859 XXZZ= -360.3169 YYZZ= -182.1756 XXYZ= 9.6471 YYXZ= 3.3281 ZZXY= 14.9796 N-N= 7.484047937037D+02 E-N=-8.460805051527D+03 KE= 2.919410151833D+03 B after Tr= -0.001299 -0.000693 0.000450 Rot= 1.000000 -0.000295 0.000159 -0.000485 Ang= -0.07 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=1.50577667 B2=1.53230351 B3=1.52672937 B4=1.0919985 B5=1.09097757 B6=1.09136391 B7=1.39700362 B8=1.39125314 B9=1.38946815 B10=1.39212721 B11=1.39705477 B12=1.08217849 B13=1.08360561 B14=1.08342137 B15=1.08354668 B16=1.08482435 B17=1.09274072 B18=1.09735872 B19=2.02148238 B20=1.08688608 A1=116.23605118 A2=117.45205409 A3=109.72834984 A4=111.86922294 A5=111.29441407 A6=118.04531735 A7=120.97258084 A8=119.99993427 A9=119.51942933 A10=118.49011764 A11=119.69326434 A12=119.59248595 A13=120.25597961 A14=120.24350836 A15=119.48910316 A16=109.74574331 A17=109.2660386 A18=111.26340887 A19=108.8774975 D1=60.77087804 D2=178.69218157 D3=-61.92644376 D4=59.47866599 D5=100.86675947 D6=-176.75927267 D7=-0.46428757 D8=-0.17870866 D9=0.89441251 D10=177.6211793 D11=179.61619137 D12=-179.52117729 D13=179.21503677 D14=179.40248773 D15=55.25257442 D16=-61.13661841 D17=-132.52817902 D18=-21.7953936 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C9H11Br1\ESSELMAN\10-Au g-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H11Br 1-bromo-1-phenylpro pane conformer 3\\0,1\C,0.0003406851,0.0001505335,-0.0016983508\C,0.00 1667034,0.0017594482,1.5040768793\C,1.376703971,-0.0013700426,2.180255 6015\C,2.3035443921,1.178044983,1.8959149718\H,3.2334052296,1.05952796 8,2.4560696549\H,2.5614880762,1.2463570347,0.8380725562\H,1.8486747611 ,2.1220719099,2.2008444288\C,-0.2360753958,-1.2107468704,-0.6570257694 \C,-0.1848695723,-1.2957456912,-2.0447355555\C,0.0952706917,-0.1637753 717,-2.8002396111\C,0.3194026176,1.051075719,-2.1584297765\C,0.2718366 52,1.1331790099,-0.7726058921\H,0.41967678,2.0890136637,-0.287184737\H ,0.5252250021,1.9416045262,-2.7404922332\H,0.1285345752,-0.2235881301, -3.8814971288\H,-0.3737519632,-2.2445820842,-2.532696973\H,-0.46510718 03,-2.0976174403,-0.0757780639\H,1.2176382623,-0.0945957416,3.25733004 26\H,1.8628279391,-0.9302423798,1.8561015651\Br,-1.1167853942,1.517986 547,2.236545685\H,-0.5554722489,-0.8621025975,1.8571484545\\Version=ES 64L-G16RevC.01\State=1-A\HF=-2923.8341308\RMSD=8.656e-09\RMSF=1.215e-0 5\Dipole=0.5956414,-0.593856,-0.3955011\Quadrupole=-3.4939409,2.105269 2,1.3886717,1.3888397,1.5130917,-1.3545054\PG=C01 [X(C9H11Br1)]\\@ The archive entry for this job was punched. THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 34 minutes 24.6 seconds. Elapsed time: 0 days 0 hours 2 minutes 11.2 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 10 20:53:33 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 ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/272944/Gau-162316.chk" ------------------------------------------- C9H11Br 1-bromo-1-phenylpropane conformer 3 ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0003406851,0.0001505335,-0.0016983508 C,0,0.001667034,0.0017594482,1.5040768793 C,0,1.376703971,-0.0013700426,2.1802556015 C,0,2.3035443921,1.178044983,1.8959149718 H,0,3.2334052296,1.059527968,2.4560696549 H,0,2.5614880762,1.2463570347,0.8380725562 H,0,1.8486747611,2.1220719099,2.2008444288 C,0,-0.2360753958,-1.2107468704,-0.6570257694 C,0,-0.1848695723,-1.2957456912,-2.0447355555 C,0,0.0952706917,-0.1637753717,-2.8002396111 C,0,0.3194026176,1.051075719,-2.1584297765 C,0,0.271836652,1.1331790099,-0.7726058921 H,0,0.41967678,2.0890136637,-0.287184737 H,0,0.5252250021,1.9416045262,-2.7404922332 H,0,0.1285345752,-0.2235881301,-3.8814971288 H,0,-0.3737519632,-2.2445820842,-2.532696973 H,0,-0.4651071803,-2.0976174403,-0.0757780639 H,0,1.2176382623,-0.0945957416,3.2573300426 H,0,1.8628279391,-0.9302423798,1.8561015651 Br,0,-1.1167853942,1.517986547,2.236545685 H,0,-0.5554722489,-0.8621025975,1.8571484545 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5058 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.397 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3971 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5323 calculate D2E/DX2 analytically ! ! R5 R(2,20) 2.0215 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5267 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0927 calculate D2E/DX2 analytically ! ! R9 R(3,19) 1.0974 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.092 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.091 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0914 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3913 calculate D2E/DX2 analytically ! ! R14 R(8,17) 1.0848 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) 1.3921 calculate D2E/DX2 analytically ! ! R18 R(10,15) 1.0834 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3891 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0836 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0822 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 118.0453 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 123.4199 calculate D2E/DX2 analytically ! ! A3 A(8,1,12) 118.4901 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 116.2361 calculate D2E/DX2 analytically ! ! A5 A(1,2,20) 111.2634 calculate D2E/DX2 analytically ! ! A6 A(1,2,21) 108.8775 calculate D2E/DX2 analytically ! ! A7 A(3,2,20) 109.7632 calculate D2E/DX2 analytically ! ! A8 A(3,2,21) 108.3619 calculate D2E/DX2 analytically ! ! A9 A(20,2,21) 101.2347 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.4521 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 107.7283 calculate D2E/DX2 analytically ! ! A12 A(2,3,19) 105.5991 calculate D2E/DX2 analytically ! ! A13 A(4,3,18) 109.7457 calculate D2E/DX2 analytically ! ! A14 A(4,3,19) 109.266 calculate D2E/DX2 analytically ! ! A15 A(18,3,19) 106.465 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.7283 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 111.8692 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 111.2944 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 107.6289 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 107.786 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 108.3788 calculate D2E/DX2 analytically ! ! A22 A(1,8,9) 120.9726 calculate D2E/DX2 analytically ! ! A23 A(1,8,17) 119.5382 calculate D2E/DX2 analytically ! ! A24 A(9,8,17) 119.4891 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 119.9999 calculate D2E/DX2 analytically ! ! A26 A(8,9,16) 119.7538 calculate D2E/DX2 analytically ! ! A27 A(10,9,16) 120.2435 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 119.5194 calculate D2E/DX2 analytically ! ! A29 A(9,10,15) 120.256 calculate D2E/DX2 analytically ! ! A30 A(11,10,15) 120.2213 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 120.399 calculate D2E/DX2 analytically ! ! A32 A(10,11,14) 120.007 calculate D2E/DX2 analytically ! ! A33 A(12,11,14) 119.5925 calculate D2E/DX2 analytically ! ! A34 A(1,12,11) 120.6131 calculate D2E/DX2 analytically ! ! A35 A(1,12,13) 119.6933 calculate D2E/DX2 analytically ! ! A36 A(11,12,13) 119.6724 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 100.8668 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,20) -132.5282 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,21) -21.7954 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -76.6625 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,20) 49.9426 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,21) 160.6754 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) -176.7593 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,17) 3.374 calculate D2E/DX2 analytically ! ! D9 D(12,1,8,9) 0.8944 calculate D2E/DX2 analytically ! ! D10 D(12,1,8,17) -178.9723 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,11) 176.8228 calculate D2E/DX2 analytically ! ! D12 D(2,1,12,13) -4.8599 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,11) -0.6961 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 177.6212 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 60.7709 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,18) -174.7729 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,19) -61.3077 calculate D2E/DX2 analytically ! ! D18 D(20,2,3,4) -66.5797 calculate D2E/DX2 analytically ! ! D19 D(20,2,3,18) 57.8765 calculate D2E/DX2 analytically ! ! D20 D(20,2,3,19) 171.3418 calculate D2E/DX2 analytically ! ! D21 D(21,2,3,4) -176.2974 calculate D2E/DX2 analytically ! ! D22 D(21,2,3,18) -51.8412 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,19) 61.624 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) 178.6922 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,6) -61.9264 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,7) 59.4787 calculate D2E/DX2 analytically ! ! D27 D(18,3,4,5) 55.2526 calculate D2E/DX2 analytically ! ! D28 D(18,3,4,6) 174.6339 calculate D2E/DX2 analytically ! ! D29 D(18,3,4,7) -63.9609 calculate D2E/DX2 analytically ! ! D30 D(19,3,4,5) -61.1366 calculate D2E/DX2 analytically ! ! D31 D(19,3,4,6) 58.2448 calculate D2E/DX2 analytically ! ! D32 D(19,3,4,7) 179.6499 calculate D2E/DX2 analytically ! ! D33 D(1,8,9,10) -0.4643 calculate D2E/DX2 analytically ! ! D34 D(1,8,9,16) -179.861 calculate D2E/DX2 analytically ! ! D35 D(17,8,9,10) 179.4025 calculate D2E/DX2 analytically ! ! D36 D(17,8,9,16) 0.0058 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) -0.1787 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,15) -179.5212 calculate D2E/DX2 analytically ! ! D39 D(16,9,10,11) 179.215 calculate D2E/DX2 analytically ! ! D40 D(16,9,10,15) -0.1274 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,12) 0.3738 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,14) -179.1698 calculate D2E/DX2 analytically ! ! D43 D(15,10,11,12) 179.7165 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,14) 0.1729 calculate D2E/DX2 analytically ! ! D45 D(10,11,12,1) 0.0707 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,13) -178.2469 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,1) 179.6162 calculate D2E/DX2 analytically ! ! D48 D(14,11,12,13) 1.2986 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000341 0.000151 -0.001698 2 6 0 0.001667 0.001759 1.504077 3 6 0 1.376704 -0.001370 2.180256 4 6 0 2.303544 1.178045 1.895915 5 1 0 3.233405 1.059528 2.456070 6 1 0 2.561488 1.246357 0.838073 7 1 0 1.848675 2.122072 2.200844 8 6 0 -0.236075 -1.210747 -0.657026 9 6 0 -0.184870 -1.295746 -2.044736 10 6 0 0.095271 -0.163775 -2.800240 11 6 0 0.319403 1.051076 -2.158430 12 6 0 0.271837 1.133179 -0.772606 13 1 0 0.419677 2.089014 -0.287185 14 1 0 0.525225 1.941605 -2.740492 15 1 0 0.128535 -0.223588 -3.881497 16 1 0 -0.373752 -2.244582 -2.532697 17 1 0 -0.465107 -2.097617 -0.075778 18 1 0 1.217638 -0.094596 3.257330 19 1 0 1.862828 -0.930242 1.856102 20 35 0 -1.116785 1.517987 2.236546 21 1 0 -0.555472 -0.862103 1.857148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505777 0.000000 3 C 2.579787 1.532304 0.000000 4 C 3.208289 2.614541 1.526729 0.000000 5 H 4.197095 3.531189 2.156135 1.091999 0.000000 6 H 2.969465 2.923229 2.182199 1.090978 1.761900 7 H 3.573525 2.897007 2.175359 1.091364 1.763978 8 C 1.397004 2.489389 3.480491 4.321285 5.184863 9 C 2.426448 3.783171 4.686627 5.276416 6.122840 10 C 2.804945 4.308515 5.145268 5.360114 6.242848 11 C 2.420276 3.823085 4.587997 4.515601 5.457572 12 C 1.397055 2.556636 3.350720 3.354229 4.381856 13 H 2.149580 2.782082 3.372516 3.024028 4.062309 14 H 3.397902 4.696113 5.358538 5.024113 5.925922 15 H 3.888358 5.391779 6.192912 6.330382 7.172960 16 H 3.403634 4.634925 5.505272 6.204425 6.986882 17 H 2.150060 2.668558 3.588344 4.720484 5.482410 18 H 3.480238 2.135829 1.092741 2.156909 2.457099 19 H 2.790324 2.111035 1.097359 2.154226 2.489504 20 Br 2.926010 2.021482 2.920463 3.454019 4.379787 21 H 2.123139 1.086886 2.139758 3.512504 4.290334 6 7 8 9 10 6 H 0.000000 7 H 1.769781 0.000000 8 C 4.012361 4.860173 0.000000 9 C 4.723912 5.817364 1.391253 0.000000 10 C 4.616061 5.771513 2.408175 1.389468 0.000000 11 C 3.747547 4.742254 2.771031 2.403079 1.392127 12 C 2.801713 3.507953 2.401108 2.779671 2.413413 13 H 2.561958 2.869393 3.384555 3.861484 3.390537 14 H 4.175627 5.118681 3.854573 3.386554 2.149664 15 H 5.509477 6.742098 3.391849 2.149753 1.083421 16 H 5.671365 6.812728 2.146139 1.083547 2.149725 17 H 4.601909 5.323756 1.084824 2.144371 3.387692 18 H 3.075206 2.535347 4.322182 5.614418 6.161059 19 H 2.502418 3.071754 3.286318 4.420768 5.039171 20 Br 3.944516 3.026574 4.073621 5.207199 5.446706 21 H 3.898661 3.847512 2.558249 3.943360 4.754197 11 12 13 14 15 11 C 0.000000 12 C 1.389069 0.000000 13 H 2.142178 1.082178 0.000000 14 H 1.083606 2.142507 2.459997 0.000000 15 H 2.151781 3.395078 4.283920 2.479378 0.000000 16 H 3.388495 3.863156 4.944887 4.286665 2.481123 17 H 3.855796 3.386252 4.284322 4.939309 4.283444 18 H 5.608016 4.317679 4.238924 6.371767 7.222578 19 H 4.735424 3.701225 3.973949 5.582594 6.035493 20 Br 4.647198 3.336366 3.009319 5.257999 6.481848 21 H 4.533269 3.403116 3.775999 5.492448 5.814432 16 17 18 19 20 16 H 0.000000 17 H 2.463005 0.000000 18 H 6.378039 4.237138 0.000000 19 H 5.098169 3.242562 1.754428 0.000000 20 Br 6.120024 4.340981 3.015287 3.875133 0.000000 21 H 4.605976 2.295837 2.386105 2.419260 2.474639 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 0.808712 0.056881 0.331219 2 6 0 -0.597393 0.336091 0.791952 3 6 0 -1.086007 1.780364 0.639356 4 6 0 -1.130168 2.363133 -0.771081 5 1 0 -1.516672 3.383850 -0.736245 6 1 0 -0.139545 2.400313 -1.226619 7 1 0 -1.785831 1.780367 -1.420361 8 6 0 1.811964 -0.030679 1.299431 9 6 0 3.141895 -0.219768 0.937331 10 6 0 3.487302 -0.334050 -0.403659 11 6 0 2.494045 -0.261619 -1.376395 12 6 0 1.167245 -0.068765 -1.013188 13 1 0 0.401075 -0.042726 -1.777005 14 1 0 2.752800 -0.363221 -2.423736 15 1 0 4.520653 -0.489123 -0.689909 16 1 0 3.903808 -0.287140 1.704809 17 1 0 1.550325 0.047729 2.349308 18 1 0 -2.075850 1.846916 1.097465 19 1 0 -0.414384 2.386292 1.260620 20 35 0 -1.916978 -0.927015 -0.073871 21 1 0 -0.687698 0.052735 1.837359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5731010 0.5618662 0.5126368 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 748.4047937037 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= 2.11D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272944/Gau-162316.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) = -2923.83413076 A.U. after 1 cycles NFock= 1 Conv=0.83D-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 0.17182089D+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= 1.68D+02 5.62D+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= 3.06D+01 8.49D-01. 63 vectors produced by pass 2 Test12= 2.36D-14 1.52D-09 XBig12= 4.06D-01 7.47D-02. 63 vectors produced by pass 3 Test12= 2.36D-14 1.52D-09 XBig12= 1.83D-03 4.07D-03. 63 vectors produced by pass 4 Test12= 2.36D-14 1.52D-09 XBig12= 4.72D-06 1.80D-04. 56 vectors produced by pass 5 Test12= 2.36D-14 1.52D-09 XBig12= 6.92D-09 7.39D-06. 17 vectors produced by pass 6 Test12= 2.36D-14 1.52D-09 XBig12= 8.74D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.36D-14 1.52D-09 XBig12= 1.29D-14 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 391 with 66 vectors. Isotropic polarizability for W= 0.000000 127.89 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 -- -482.79966 -62.45406 -56.27378 -56.27000 -56.26999 Alpha occ. eigenvalues -- -10.24057 -10.19591 -10.18660 -10.18513 -10.18333 Alpha occ. eigenvalues -- -10.18265 -10.18208 -10.18140 -10.16384 -8.67240 Alpha occ. eigenvalues -- -6.50307 -6.49105 -6.49100 -2.61337 -2.60999 Alpha occ. eigenvalues -- -2.60995 -2.60040 -2.60039 -0.87797 -0.83078 Alpha occ. eigenvalues -- -0.76234 -0.75961 -0.75384 -0.68462 -0.62304 Alpha occ. eigenvalues -- -0.61906 -0.57575 -0.52247 -0.48644 -0.47519 Alpha occ. eigenvalues -- -0.46046 -0.44931 -0.43290 -0.42978 -0.39798 Alpha occ. eigenvalues -- -0.38347 -0.37228 -0.36819 -0.35503 -0.35010 Alpha occ. eigenvalues -- -0.33793 -0.28268 -0.27655 -0.26638 -0.25726 Alpha virt. eigenvalues -- -0.04304 -0.02391 -0.00636 -0.00118 0.00913 Alpha virt. eigenvalues -- 0.01439 0.02580 0.03221 0.03481 0.04308 Alpha virt. eigenvalues -- 0.05288 0.05460 0.06225 0.06362 0.07140 Alpha virt. eigenvalues -- 0.08527 0.08829 0.08929 0.09417 0.09785 Alpha virt. eigenvalues -- 0.10198 0.10863 0.11713 0.12174 0.12471 Alpha virt. eigenvalues -- 0.13354 0.14012 0.14614 0.14841 0.15481 Alpha virt. eigenvalues -- 0.16169 0.16488 0.16858 0.17097 0.18181 Alpha virt. eigenvalues -- 0.18504 0.19640 0.19755 0.19811 0.20308 Alpha virt. eigenvalues -- 0.20406 0.21263 0.21770 0.21967 0.22508 Alpha virt. eigenvalues -- 0.22989 0.23550 0.24346 0.24896 0.25484 Alpha virt. eigenvalues -- 0.26119 0.26473 0.27229 0.27583 0.28563 Alpha virt. eigenvalues -- 0.29978 0.30772 0.31824 0.32372 0.33053 Alpha virt. eigenvalues -- 0.34894 0.35483 0.35613 0.37223 0.38423 Alpha virt. eigenvalues -- 0.39824 0.40042 0.42118 0.43136 0.43788 Alpha virt. eigenvalues -- 0.46337 0.47311 0.48297 0.49774 0.49845 Alpha virt. eigenvalues -- 0.50989 0.51620 0.52266 0.52560 0.53375 Alpha virt. eigenvalues -- 0.54024 0.55802 0.56143 0.56902 0.58332 Alpha virt. eigenvalues -- 0.59176 0.60184 0.60918 0.61734 0.62355 Alpha virt. eigenvalues -- 0.63360 0.63636 0.64099 0.64287 0.65074 Alpha virt. eigenvalues -- 0.65805 0.66851 0.67398 0.68253 0.68769 Alpha virt. eigenvalues -- 0.69314 0.71411 0.72351 0.73442 0.75596 Alpha virt. eigenvalues -- 0.75919 0.76930 0.77474 0.78175 0.78668 Alpha virt. eigenvalues -- 0.79482 0.80247 0.81172 0.82263 0.83015 Alpha virt. eigenvalues -- 0.83336 0.84581 0.85100 0.85806 0.88656 Alpha virt. eigenvalues -- 0.89167 0.92983 0.93827 0.95587 0.97816 Alpha virt. eigenvalues -- 1.01760 1.02649 1.03180 1.06817 1.07389 Alpha virt. eigenvalues -- 1.09416 1.12399 1.13479 1.16498 1.17856 Alpha virt. eigenvalues -- 1.18943 1.19672 1.22095 1.23068 1.27148 Alpha virt. eigenvalues -- 1.28693 1.29433 1.30791 1.31681 1.32742 Alpha virt. eigenvalues -- 1.33398 1.34069 1.35421 1.36042 1.38425 Alpha virt. eigenvalues -- 1.39830 1.41136 1.42585 1.45889 1.47572 Alpha virt. eigenvalues -- 1.49313 1.50745 1.53362 1.55749 1.57039 Alpha virt. eigenvalues -- 1.60842 1.61580 1.62989 1.67775 1.70362 Alpha virt. eigenvalues -- 1.71542 1.76155 1.77489 1.79277 1.80674 Alpha virt. eigenvalues -- 1.87153 1.87645 1.90829 1.91727 1.92279 Alpha virt. eigenvalues -- 1.93486 1.96197 1.97864 1.99135 2.02252 Alpha virt. eigenvalues -- 2.02816 2.06047 2.11237 2.12669 2.14856 Alpha virt. eigenvalues -- 2.19226 2.19552 2.20276 2.22444 2.23701 Alpha virt. eigenvalues -- 2.28394 2.31104 2.32614 2.33226 2.35822 Alpha virt. eigenvalues -- 2.37527 2.39406 2.43025 2.47662 2.49674 Alpha virt. eigenvalues -- 2.56321 2.58667 2.65408 2.65868 2.66081 Alpha virt. eigenvalues -- 2.68109 2.71289 2.73497 2.74844 2.75518 Alpha virt. eigenvalues -- 2.77345 2.78707 2.83080 2.83852 2.84221 Alpha virt. eigenvalues -- 2.85454 2.87808 2.88560 2.90937 2.91501 Alpha virt. eigenvalues -- 2.97076 2.99418 3.05284 3.07779 3.11151 Alpha virt. eigenvalues -- 3.11787 3.13090 3.16392 3.17785 3.20424 Alpha virt. eigenvalues -- 3.23696 3.25889 3.27151 3.28618 3.29433 Alpha virt. eigenvalues -- 3.30458 3.31077 3.31816 3.34739 3.35578 Alpha virt. eigenvalues -- 3.36153 3.39776 3.42758 3.45006 3.46220 Alpha virt. eigenvalues -- 3.46532 3.49251 3.50205 3.53150 3.53684 Alpha virt. eigenvalues -- 3.56120 3.56452 3.57427 3.58506 3.59121 Alpha virt. eigenvalues -- 3.61301 3.64189 3.64485 3.66046 3.67103 Alpha virt. eigenvalues -- 3.69067 3.69151 3.73757 3.75589 3.76812 Alpha virt. eigenvalues -- 3.77595 3.82483 3.85904 3.88102 3.89933 Alpha virt. eigenvalues -- 3.92311 3.94184 3.95422 3.97260 3.99649 Alpha virt. eigenvalues -- 4.08939 4.11169 4.22055 4.23602 4.24621 Alpha virt. eigenvalues -- 4.25894 4.37348 4.51626 4.53575 4.57754 Alpha virt. eigenvalues -- 4.66609 4.82593 4.87127 5.29274 6.26220 Alpha virt. eigenvalues -- 6.27108 6.33301 6.38475 6.43047 6.93141 Alpha virt. eigenvalues -- 7.63574 7.66143 7.81535 23.64549 23.86723 Alpha virt. eigenvalues -- 23.94706 24.00223 24.02551 24.04292 24.08539 Alpha virt. eigenvalues -- 24.10589 24.15295 48.14699 289.84277 289.86791 Alpha virt. eigenvalues -- 290.048401020.99035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.646585 -1.127325 -0.142699 0.007773 0.000847 -0.028141 2 C -1.127325 6.394602 0.147352 -0.027114 0.021638 -0.013508 3 C -0.142699 0.147352 5.381011 0.068851 -0.028972 -0.037728 4 C 0.007773 -0.027114 0.068851 5.268548 0.384725 0.426054 5 H 0.000847 0.021638 -0.028972 0.384725 0.569818 -0.027959 6 H -0.028141 -0.013508 -0.037728 0.426054 -0.027959 0.550055 7 H 0.023975 -0.014370 -0.066350 0.446192 -0.026255 -0.032737 8 C -1.008480 -0.055294 -0.003057 0.014259 -0.003862 0.004130 9 C 0.164577 -0.197779 0.015118 0.006400 0.000096 -0.003771 10 C -0.802833 -0.007293 0.016721 -0.000845 -0.000218 0.003376 11 C -0.140436 -0.056189 0.047218 -0.037434 0.000498 0.001351 12 C -0.427294 0.416039 0.170353 -0.002390 0.002577 0.030870 13 H -0.077515 0.003142 -0.004631 -0.000216 0.000285 -0.003405 14 H 0.043659 0.000810 -0.000243 -0.000144 -0.000001 -0.000003 15 H -0.003058 0.001547 -0.000211 0.000074 -0.000000 0.000003 16 H 0.019963 0.001826 0.000315 -0.000123 0.000000 -0.000002 17 H -0.102011 0.007478 -0.007920 0.000581 -0.000000 -0.000035 18 H 0.028070 -0.080341 0.432533 -0.032294 -0.007175 0.007110 19 H -0.034287 -0.022448 0.416682 -0.046587 -0.005458 -0.006135 20 Br -0.094649 0.360110 -0.097830 -0.024236 0.000248 -0.001754 21 H -0.185799 0.446464 -0.005912 0.002668 -0.000226 -0.000314 7 8 9 10 11 12 1 C 0.023975 -1.008480 0.164577 -0.802833 -0.140436 -0.427294 2 C -0.014370 -0.055294 -0.197779 -0.007293 -0.056189 0.416039 3 C -0.066350 -0.003057 0.015118 0.016721 0.047218 0.170353 4 C 0.446192 0.014259 0.006400 -0.000845 -0.037434 -0.002390 5 H -0.026255 -0.003862 0.000096 -0.000218 0.000498 0.002577 6 H -0.032737 0.004130 -0.003771 0.003376 0.001351 0.030870 7 H 0.536961 0.004735 0.000779 -0.000595 -0.001768 -0.018348 8 C 0.004735 9.650114 -0.019448 0.355343 -0.959293 -2.259877 9 C 0.000779 -0.019448 5.771026 0.277363 0.310767 -0.515045 10 C -0.000595 0.355343 0.277363 5.402953 0.293648 0.214607 11 C -0.001768 -0.959293 0.310767 0.293648 6.093817 0.408549 12 C -0.018348 -2.259877 -0.515045 0.214607 0.408549 8.345629 13 H -0.000562 0.002796 -0.006101 0.020795 -0.091134 0.488057 14 H 0.000007 -0.002780 0.023369 -0.083907 0.425756 -0.071285 15 H 0.000000 0.026220 -0.075277 0.432431 -0.076242 0.031240 16 H -0.000000 -0.048499 0.412691 -0.065748 0.023326 -0.007445 17 H 0.000003 0.460581 -0.037839 0.025612 -0.006947 -0.010576 18 H -0.004925 0.005723 -0.000565 -0.000109 0.002528 -0.004869 19 H 0.007402 0.022788 -0.001279 0.001639 -0.006866 -0.000645 20 Br 0.004339 -0.182502 -0.035505 -0.002495 0.037378 0.139311 21 H 0.000017 0.148269 0.024677 -0.000423 -0.004513 -0.096245 13 14 15 16 17 18 1 C -0.077515 0.043659 -0.003058 0.019963 -0.102011 0.028070 2 C 0.003142 0.000810 0.001547 0.001826 0.007478 -0.080341 3 C -0.004631 -0.000243 -0.000211 0.000315 -0.007920 0.432533 4 C -0.000216 -0.000144 0.000074 -0.000123 0.000581 -0.032294 5 H 0.000285 -0.000001 -0.000000 0.000000 -0.000000 -0.007175 6 H -0.003405 -0.000003 0.000003 -0.000002 -0.000035 0.007110 7 H -0.000562 0.000007 0.000000 -0.000000 0.000003 -0.004925 8 C 0.002796 -0.002780 0.026220 -0.048499 0.460581 0.005723 9 C -0.006101 0.023369 -0.075277 0.412691 -0.037839 -0.000565 10 C 0.020795 -0.083907 0.432431 -0.065748 0.025612 -0.000109 11 C -0.091134 0.425756 -0.076242 0.023326 -0.006947 0.002528 12 C 0.488057 -0.071285 0.031240 -0.007445 -0.010576 -0.004869 13 H 0.556673 -0.005258 -0.000412 0.000098 -0.000382 -0.000269 14 H -0.005258 0.588297 -0.005530 -0.000419 0.000103 -0.000001 15 H -0.000412 -0.005530 0.589551 -0.005615 -0.000428 0.000000 16 H 0.000098 -0.000419 -0.005615 0.589856 -0.006354 -0.000001 17 H -0.000382 0.000103 -0.000428 -0.006354 0.590684 -0.000101 18 H -0.000269 -0.000001 0.000000 -0.000001 -0.000101 0.584099 19 H -0.000104 0.000002 -0.000000 0.000004 0.000216 -0.036203 20 Br 0.003855 0.000467 -0.000110 0.000037 0.001526 -0.009029 21 H -0.000058 0.000024 -0.000003 -0.000091 0.006576 -0.007720 19 20 21 1 C -0.034287 -0.094649 -0.185799 2 C -0.022448 0.360110 0.446464 3 C 0.416682 -0.097830 -0.005912 4 C -0.046587 -0.024236 0.002668 5 H -0.005458 0.000248 -0.000226 6 H -0.006135 -0.001754 -0.000314 7 H 0.007402 0.004339 0.000017 8 C 0.022788 -0.182502 0.148269 9 C -0.001279 -0.035505 0.024677 10 C 0.001639 -0.002495 -0.000423 11 C -0.006866 0.037378 -0.004513 12 C -0.000645 0.139311 -0.096245 13 H -0.000104 0.003855 -0.000058 14 H 0.000002 0.000467 0.000024 15 H -0.000000 -0.000110 -0.000003 16 H 0.000004 0.000037 -0.000091 17 H 0.000216 0.001526 0.006576 18 H -0.036203 -0.009029 -0.007720 19 H 0.586570 0.009955 -0.006490 20 Br 0.009955 35.003545 -0.040871 21 H -0.006490 -0.040871 0.580091 Mulliken charges: 1 1 C 1.239078 2 C -0.199347 3 C -0.300600 4 C -0.454740 5 H 0.119395 6 H 0.132544 7 H 0.141500 8 C -0.151867 9 C -0.114252 10 C -0.080023 11 C -0.264014 12 C -0.833212 13 H 0.114347 14 H 0.087076 15 H 0.085819 16 H 0.086182 17 H 0.079235 18 H 0.123542 19 H 0.121245 20 Br -0.071787 21 H 0.139879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.239078 2 C -0.059468 3 C -0.055813 4 C -0.061301 8 C -0.072632 9 C -0.028070 10 C 0.005796 11 C -0.176938 12 C -0.718866 20 Br -0.071787 APT charges: 1 1 C -0.049462 2 C 0.495831 3 C 0.017454 4 C 0.031905 5 H -0.018575 6 H -0.002561 7 H 0.010354 8 C -0.056004 9 C -0.023326 10 C -0.038497 11 C -0.013234 12 C -0.062008 13 H 0.055349 14 H 0.029028 15 H 0.032302 16 H 0.027590 17 H 0.033027 18 H -0.028899 19 H -0.029163 20 Br -0.362659 21 H -0.048453 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.049462 2 C 0.447379 3 C -0.040608 4 C 0.021124 8 C -0.022977 9 C 0.004263 10 C -0.006195 11 C 0.015794 12 C -0.006659 20 Br -0.362659 Electronic spatial extent (au): = 2270.0748 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6126 Y= 1.5905 Z= 0.6713 Tot= 2.3624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.1983 YY= -76.4501 ZZ= -68.6083 XY= -3.2668 XZ= -0.3218 YZ= 1.2493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2206 YY= -4.0312 ZZ= 3.8106 XY= -3.2668 XZ= -0.3218 YZ= 1.2493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.6245 YYY= -22.2171 ZZZ= 0.0624 XYY= -31.7186 XXY= -13.1407 XXZ= -2.1491 XZZ= -13.4955 YZZ= -10.4724 YYZ= -0.6142 XYZ= -0.9609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1762.9891 YYYY= -601.4793 ZZZZ= -410.8194 XXXY= 29.4213 XXXZ= 8.6963 YYYX= 56.8093 YYYZ= 7.0695 ZZZX= 1.0756 ZZZY= 6.7954 XXYY= -430.9858 XXZZ= -360.3169 YYZZ= -182.1756 XXYZ= 9.6471 YYXZ= 3.3281 ZZXY= 14.9796 N-N= 7.484047937037D+02 E-N=-8.460805054298D+03 KE= 2.919410151531D+03 Exact polarizability: 159.317 -2.952 103.834 1.017 3.026 120.516 Approx polarizability: 232.195 2.458 154.349 6.049 10.618 208.399 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 --- -10.5858 -5.2805 -3.6345 -0.0035 0.0079 0.0088 Low frequencies --- 38.1119 89.3220 102.6879 Diagonal vibrational polarizability: 8.4230737 10.0231870 2.5376126 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 -- 38.0924 89.3216 102.6873 Red. masses -- 3.8845 3.8885 3.0410 Frc consts -- 0.0033 0.0183 0.0189 IR Inten -- 0.1711 0.6521 0.3114 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.01 -0.01 -0.08 -0.01 -0.05 0.09 0.02 2 6 -0.00 -0.08 0.03 -0.00 -0.05 -0.02 -0.05 0.06 0.02 3 6 0.04 -0.06 0.10 0.07 -0.03 -0.07 -0.12 0.04 -0.00 4 6 0.11 0.01 0.13 0.31 -0.02 -0.08 0.19 0.13 0.03 5 1 0.19 0.04 0.17 0.28 -0.03 -0.13 0.06 0.09 0.00 6 1 0.13 -0.05 0.15 0.40 0.02 0.11 0.30 0.28 0.30 7 1 0.08 0.09 0.09 0.45 -0.03 -0.21 0.43 0.11 -0.19 8 6 0.04 0.18 -0.01 -0.02 -0.10 -0.00 -0.03 0.07 -0.00 9 6 0.04 0.24 -0.02 0.00 0.03 -0.01 -0.05 -0.02 -0.03 10 6 0.01 0.07 -0.02 0.03 0.19 -0.01 -0.09 -0.10 -0.03 11 6 -0.03 -0.17 0.01 0.03 0.17 -0.02 -0.11 -0.05 -0.01 12 6 -0.03 -0.22 0.02 0.01 0.03 -0.01 -0.09 0.05 0.01 13 1 -0.06 -0.39 0.04 0.02 0.04 -0.02 -0.10 0.07 0.03 14 1 -0.06 -0.30 0.01 0.05 0.28 -0.02 -0.14 -0.09 -0.02 15 1 0.01 0.12 -0.03 0.04 0.31 -0.02 -0.11 -0.19 -0.05 16 1 0.08 0.43 -0.04 -0.00 0.03 -0.00 -0.04 -0.05 -0.05 17 1 0.07 0.31 -0.01 -0.03 -0.19 -0.00 -0.01 0.11 0.00 18 1 0.03 -0.05 0.08 0.00 -0.00 -0.22 -0.22 -0.05 -0.22 19 1 0.05 -0.11 0.16 -0.00 -0.06 0.03 -0.30 0.04 0.19 20 35 -0.03 0.01 -0.05 -0.08 -0.02 0.04 0.06 -0.05 -0.00 21 1 -0.01 -0.14 0.01 -0.02 -0.01 -0.01 -0.06 0.07 0.02 4 5 6 A A A Frequencies -- 164.4359 196.2792 249.1522 Red. masses -- 4.4695 1.6497 2.5907 Frc consts -- 0.0712 0.0374 0.0948 IR Inten -- 0.5442 0.3961 0.6583 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.17 -0.04 -0.03 -0.00 0.05 0.12 0.05 2 6 0.02 0.02 -0.15 -0.03 0.02 -0.02 0.01 -0.01 0.04 3 6 -0.04 0.01 0.01 0.10 0.07 -0.02 0.00 -0.02 0.02 4 6 -0.03 0.24 0.10 0.01 0.10 -0.00 0.07 -0.10 -0.01 5 1 -0.02 0.23 0.27 0.46 0.27 0.11 0.50 0.06 -0.04 6 1 -0.03 0.30 0.11 -0.08 -0.31 -0.24 0.02 -0.54 -0.13 7 1 -0.03 0.35 -0.00 -0.39 0.39 0.15 -0.25 0.12 0.12 8 6 -0.03 0.07 -0.09 -0.06 -0.03 0.01 0.09 0.14 0.02 9 6 -0.01 0.01 0.05 -0.05 0.00 0.01 0.06 -0.00 -0.02 10 6 0.11 -0.07 0.08 -0.04 0.04 0.01 0.01 -0.13 -0.02 11 6 0.19 -0.05 -0.00 -0.04 0.01 0.00 0.00 0.04 0.00 12 6 0.16 0.03 -0.14 -0.04 -0.03 -0.00 0.03 0.17 0.04 13 1 0.23 0.04 -0.22 -0.05 -0.05 -0.00 0.02 0.23 0.05 14 1 0.28 -0.10 0.02 -0.03 0.03 0.00 -0.04 0.03 -0.01 15 1 0.12 -0.15 0.18 -0.03 0.09 0.01 -0.02 -0.31 -0.04 16 1 -0.08 0.02 0.12 -0.05 0.01 0.01 0.07 -0.06 -0.04 17 1 -0.12 0.11 -0.12 -0.07 -0.04 0.00 0.13 0.19 0.03 18 1 -0.05 -0.10 -0.00 0.16 0.20 0.09 -0.01 0.03 0.00 19 1 -0.08 -0.05 0.11 0.24 -0.02 -0.09 0.01 -0.02 0.01 20 35 -0.07 -0.05 0.04 0.03 -0.03 0.00 -0.05 -0.03 -0.02 21 1 0.11 -0.01 -0.15 -0.04 0.05 -0.01 -0.01 -0.06 0.02 7 8 9 A A A Frequencies -- 276.9719 291.6548 408.3361 Red. masses -- 3.4427 1.9900 3.5700 Frc consts -- 0.1556 0.0997 0.3507 IR Inten -- 2.9867 0.0205 3.8399 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.15 -0.03 0.02 -0.05 -0.01 0.14 -0.03 2 6 0.03 0.06 0.02 0.00 -0.01 -0.00 -0.01 0.21 0.07 3 6 0.09 0.09 -0.08 0.20 0.05 0.06 -0.06 0.22 0.15 4 6 -0.07 0.19 -0.05 0.03 -0.06 0.02 0.03 -0.09 0.04 5 1 -0.40 0.06 0.06 -0.35 -0.20 -0.08 0.07 -0.06 -0.34 6 1 -0.09 0.55 -0.05 0.02 0.26 0.04 0.07 -0.29 0.12 7 1 0.10 0.05 -0.10 0.25 -0.35 0.06 0.08 -0.29 0.18 8 6 0.14 -0.02 0.09 -0.06 0.08 -0.02 -0.01 -0.11 -0.04 9 6 0.13 -0.00 -0.03 -0.07 0.03 0.02 0.02 -0.04 -0.02 10 6 0.03 0.00 -0.06 -0.06 -0.05 0.03 0.08 0.12 -0.02 11 6 -0.04 -0.01 0.02 -0.02 0.02 -0.00 0.04 -0.11 0.00 12 6 -0.01 -0.01 0.14 -0.02 0.07 -0.05 0.04 -0.04 -0.02 13 1 -0.07 0.01 0.20 -0.00 0.11 -0.06 0.06 -0.13 -0.05 14 1 -0.14 -0.00 0.00 0.02 0.01 0.01 0.02 -0.26 0.01 15 1 0.01 0.02 -0.14 -0.06 -0.14 0.06 0.11 0.27 -0.01 16 1 0.19 0.01 -0.09 -0.08 0.04 0.04 -0.02 -0.08 0.01 17 1 0.24 -0.03 0.12 -0.10 0.12 -0.03 -0.01 -0.28 -0.03 18 1 0.13 0.14 0.02 0.30 0.25 0.25 -0.07 0.23 0.14 19 1 0.16 0.07 -0.13 0.43 -0.04 -0.10 -0.05 0.26 0.11 20 35 -0.06 -0.06 -0.03 -0.00 -0.02 -0.01 -0.02 -0.04 -0.02 21 1 -0.11 0.12 0.02 0.02 -0.05 -0.01 0.02 0.10 0.04 10 11 12 A A A Frequencies -- 414.9894 529.8480 585.2143 Red. masses -- 2.8869 3.7621 3.4980 Frc consts -- 0.2929 0.6223 0.7058 IR Inten -- 0.3385 6.8708 39.2419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.14 0.25 -0.03 0.10 -0.15 -0.05 2 6 0.02 -0.03 -0.01 0.18 -0.02 -0.07 0.26 0.14 0.05 3 6 0.01 -0.04 -0.02 0.07 -0.13 -0.05 -0.00 0.07 0.03 4 6 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 5 1 0.03 0.01 0.05 -0.01 -0.02 0.19 0.03 0.01 -0.10 6 1 -0.01 0.01 -0.03 -0.03 0.07 -0.06 -0.03 -0.10 -0.03 7 1 -0.03 0.06 -0.02 -0.04 0.07 -0.02 -0.05 -0.07 0.11 8 6 -0.03 -0.19 0.02 0.02 0.04 0.08 0.02 -0.05 0.05 9 6 0.02 0.21 -0.00 -0.03 -0.12 0.09 0.02 0.08 0.10 10 6 -0.02 -0.01 0.00 -0.12 0.18 0.03 -0.15 -0.09 0.07 11 6 -0.04 -0.19 0.01 -0.10 -0.10 -0.02 -0.05 0.09 -0.05 12 6 0.02 0.22 -0.01 -0.05 0.02 -0.04 -0.06 -0.06 -0.11 13 1 0.04 0.48 -0.02 -0.17 -0.23 0.07 -0.11 0.11 -0.05 14 1 -0.07 -0.41 0.02 -0.06 -0.40 0.02 0.12 0.31 -0.03 15 1 -0.02 -0.03 0.00 -0.12 0.25 0.01 -0.16 -0.10 0.04 16 1 0.06 0.46 -0.02 -0.01 -0.44 0.03 0.11 0.30 0.02 17 1 -0.07 -0.43 0.03 -0.12 -0.19 0.06 -0.09 0.15 0.00 18 1 0.00 -0.05 -0.03 0.06 -0.24 -0.06 -0.11 -0.29 -0.16 19 1 -0.00 -0.04 -0.01 -0.00 -0.08 -0.01 -0.34 0.29 0.18 20 35 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.02 -0.02 -0.01 21 1 0.02 -0.02 -0.00 0.20 -0.07 -0.08 0.25 0.11 0.04 13 14 15 A A A Frequencies -- 632.2623 682.4246 711.4952 Red. masses -- 5.9995 3.9520 1.6130 Frc consts -- 1.4130 1.0844 0.4811 IR Inten -- 0.0960 8.5065 45.2700 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.13 -0.07 0.00 0.02 -0.01 -0.09 0.00 2 6 0.01 0.02 -0.15 0.12 0.02 0.40 0.00 0.01 -0.00 3 6 -0.01 0.04 0.03 0.07 -0.08 -0.05 0.00 0.00 0.00 4 6 0.00 -0.02 0.04 -0.00 0.03 -0.07 0.00 -0.00 0.00 5 1 0.01 -0.01 -0.11 -0.05 0.00 0.31 0.00 -0.00 -0.01 6 1 0.02 -0.11 0.07 -0.08 0.25 -0.23 -0.00 -0.01 -0.01 7 1 0.03 -0.11 0.09 -0.11 0.21 -0.12 -0.01 -0.01 0.02 8 6 -0.13 0.02 0.30 -0.10 0.04 -0.05 0.01 0.06 -0.00 9 6 -0.26 0.04 -0.12 -0.15 -0.01 -0.09 -0.02 -0.13 0.01 10 6 -0.10 -0.01 -0.12 0.07 0.02 -0.02 0.00 0.06 -0.00 11 6 0.14 -0.02 -0.30 0.08 -0.03 -0.04 -0.02 -0.13 0.01 12 6 0.25 -0.04 0.12 0.07 0.02 0.00 0.01 0.06 -0.01 13 1 0.10 0.02 0.28 0.10 -0.06 -0.04 0.06 0.48 -0.04 14 1 0.02 0.04 -0.33 0.02 -0.13 -0.05 0.03 0.19 -0.01 15 1 0.00 0.00 0.23 0.10 -0.03 0.14 0.07 0.59 -0.03 16 1 -0.08 0.07 -0.28 -0.23 -0.09 -0.01 0.03 0.21 -0.01 17 1 -0.01 0.04 0.33 -0.05 0.00 -0.04 0.07 0.51 -0.02 18 1 -0.01 -0.04 0.04 -0.01 -0.10 -0.21 -0.01 -0.02 -0.02 19 1 -0.02 -0.00 0.07 -0.15 0.16 -0.04 -0.03 0.02 0.02 20 35 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 21 1 -0.06 0.00 -0.16 0.15 0.07 0.42 -0.01 0.01 -0.00 16 17 18 A A A Frequencies -- 765.3416 771.1535 825.2956 Red. masses -- 2.8128 1.6372 1.7233 Frc consts -- 0.9707 0.5736 0.6916 IR Inten -- 14.5001 24.1035 20.1043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.16 0.01 0.04 0.13 -0.01 -0.02 -0.10 0.01 2 6 0.08 0.09 -0.11 -0.03 -0.00 0.08 0.11 0.11 -0.05 3 6 0.09 -0.07 -0.04 -0.07 -0.05 -0.01 -0.06 -0.05 -0.04 4 6 0.02 -0.04 0.06 -0.02 -0.01 -0.02 -0.04 -0.04 0.05 5 1 -0.06 -0.08 0.18 0.10 0.04 0.09 0.18 0.04 0.08 6 1 -0.07 0.04 -0.13 0.10 0.02 0.24 0.15 -0.10 0.45 7 1 -0.08 -0.06 0.18 0.10 0.18 -0.30 0.15 0.15 -0.30 8 6 -0.07 -0.07 -0.07 0.01 -0.06 0.03 -0.02 0.01 -0.03 9 6 -0.07 0.02 -0.09 0.02 0.01 0.03 -0.04 0.00 -0.04 10 6 0.08 -0.11 -0.03 -0.05 -0.08 0.02 0.04 0.04 -0.02 11 6 -0.03 0.03 0.13 0.02 0.00 -0.05 -0.02 0.01 0.06 12 6 -0.02 -0.07 0.13 -0.00 -0.07 -0.04 -0.00 0.02 0.05 13 1 0.03 0.00 0.08 -0.01 0.02 -0.03 0.02 0.06 0.04 14 1 -0.15 0.43 0.06 0.12 0.33 -0.06 -0.12 -0.16 0.06 15 1 0.13 0.30 -0.06 0.01 0.31 0.01 0.00 -0.23 -0.01 16 1 -0.12 0.45 -0.01 0.11 0.35 -0.02 -0.11 -0.15 0.01 17 1 0.02 0.05 -0.06 -0.01 0.03 0.02 0.01 0.11 -0.03 18 1 -0.00 -0.27 -0.20 0.10 0.24 0.31 0.14 -0.02 0.37 19 1 -0.12 -0.04 0.15 0.26 -0.07 -0.34 0.20 0.01 -0.37 20 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.06 0.09 -0.12 0.03 -0.01 0.08 0.12 0.17 -0.03 19 20 21 A A A Frequencies -- 853.5961 884.2999 933.1799 Red. masses -- 1.2485 2.6236 1.4676 Frc consts -- 0.5360 1.2088 0.7530 IR Inten -- 0.1253 3.0744 1.0190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.04 -0.01 0.02 0.02 0.08 -0.01 2 6 -0.01 -0.01 0.00 -0.14 0.19 0.01 -0.00 -0.03 0.01 3 6 0.00 0.00 0.00 0.04 -0.07 -0.14 -0.00 -0.01 0.03 4 6 0.00 0.00 -0.00 0.04 -0.12 0.15 0.01 0.02 -0.04 5 1 -0.01 -0.00 -0.01 -0.08 -0.18 0.55 -0.01 0.01 -0.05 6 1 -0.00 0.00 -0.01 -0.07 0.13 -0.06 -0.01 0.02 -0.08 7 1 0.00 -0.01 0.01 -0.11 0.03 0.18 -0.02 0.00 -0.00 8 6 -0.01 -0.08 0.00 0.03 -0.02 0.04 -0.01 -0.11 0.00 9 6 -0.01 -0.07 0.01 0.08 0.01 0.06 -0.00 0.02 -0.00 10 6 -0.00 0.00 0.00 -0.02 0.03 0.01 0.01 0.09 -0.00 11 6 0.01 0.07 -0.01 0.03 -0.00 -0.09 -0.00 -0.01 0.01 12 6 0.01 0.07 -0.01 -0.00 -0.02 -0.07 -0.01 -0.09 0.01 13 1 -0.06 -0.48 0.04 0.02 0.12 -0.10 0.07 0.51 -0.04 14 1 -0.06 -0.50 0.03 0.13 -0.08 -0.06 -0.00 0.07 0.00 15 1 -0.01 -0.04 0.00 -0.05 -0.18 0.02 -0.08 -0.55 0.03 16 1 0.07 0.46 -0.02 0.13 -0.10 0.00 -0.02 -0.11 0.00 17 1 0.07 0.51 -0.02 0.04 0.12 0.03 0.07 0.58 -0.03 18 1 -0.00 0.01 -0.00 -0.01 0.08 -0.26 -0.01 0.03 0.01 19 1 -0.00 -0.00 0.01 -0.00 -0.09 -0.07 0.01 -0.03 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 -0.02 -0.01 -0.26 0.40 0.06 0.04 -0.12 -0.01 22 23 24 A A A Frequencies -- 980.0454 999.7845 1020.5712 Red. masses -- 1.3732 1.3078 6.0097 Frc consts -- 0.7771 0.7702 3.6880 IR Inten -- 0.0425 0.0654 0.6004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 -0.01 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.02 4 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.02 5 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.03 -0.11 6 1 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.04 0.01 7 1 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.02 -0.02 -0.02 8 6 0.01 0.08 -0.01 0.00 0.02 0.01 -0.10 0.03 0.37 9 6 -0.01 -0.11 0.00 -0.01 -0.06 0.00 -0.02 0.01 -0.03 10 6 -0.00 0.03 -0.00 0.02 0.09 -0.01 0.37 -0.06 -0.10 11 6 0.01 0.07 -0.00 -0.01 -0.10 0.00 -0.01 0.02 0.03 12 6 -0.01 -0.09 0.01 -0.00 0.06 -0.01 -0.27 0.00 -0.27 13 1 0.07 0.47 -0.05 -0.06 -0.36 0.03 -0.24 0.10 -0.32 14 1 -0.06 -0.38 0.03 0.08 0.58 -0.04 -0.04 -0.08 0.01 15 1 -0.03 -0.19 0.01 -0.06 -0.54 0.03 0.39 -0.01 -0.10 16 1 0.08 0.58 -0.03 0.05 0.40 -0.01 -0.02 -0.02 -0.00 17 1 -0.06 -0.45 0.02 -0.02 -0.17 0.02 -0.07 0.05 0.39 18 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.10 0.06 19 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.04 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 0.00 -0.00 0.02 0.01 -0.06 -0.01 -0.02 25 26 27 A A A Frequencies -- 1045.6217 1051.2346 1074.9189 Red. masses -- 1.5733 1.9251 2.9199 Frc consts -- 1.0135 1.2534 1.9878 IR Inten -- 0.8975 6.8339 4.8576 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.02 0.02 0.00 0.00 -0.07 -0.04 -0.01 2 6 0.00 -0.06 -0.03 -0.01 0.01 0.03 -0.04 0.20 -0.05 3 6 -0.01 0.12 0.01 -0.01 -0.04 -0.05 0.02 -0.14 0.23 4 6 0.02 -0.10 0.01 -0.00 0.06 0.03 0.03 -0.02 -0.20 5 1 0.02 -0.11 0.52 -0.04 0.05 -0.28 -0.01 -0.04 0.21 6 1 -0.01 0.23 -0.01 -0.00 -0.15 0.01 -0.04 0.26 -0.32 7 1 -0.10 0.24 -0.17 0.05 -0.18 0.18 -0.08 0.25 -0.32 8 6 0.02 -0.00 0.04 0.05 -0.01 0.04 -0.00 0.02 0.04 9 6 -0.04 0.00 -0.07 -0.07 0.00 -0.15 0.04 -0.01 -0.01 10 6 -0.03 0.00 -0.00 -0.10 0.01 0.03 -0.05 0.00 -0.01 11 6 -0.00 0.00 0.10 0.03 0.00 0.15 0.01 -0.00 0.03 12 6 0.01 -0.00 -0.03 0.01 -0.01 -0.08 0.04 0.01 -0.01 13 1 0.08 -0.03 -0.10 0.22 -0.05 -0.28 0.16 -0.13 -0.13 14 1 0.08 0.00 0.12 0.35 -0.02 0.24 0.07 0.01 0.05 15 1 -0.04 0.00 -0.04 -0.11 0.02 0.05 -0.09 0.00 -0.15 16 1 0.05 -0.01 -0.17 0.14 -0.04 -0.37 0.19 -0.03 -0.16 17 1 0.09 -0.01 0.06 0.33 -0.03 0.11 0.01 -0.07 0.05 18 1 -0.09 0.23 -0.17 0.03 -0.02 0.04 0.03 -0.18 0.27 19 1 -0.12 0.42 -0.18 0.08 -0.25 0.06 0.02 -0.17 0.27 20 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 0.03 -0.34 -0.10 -0.03 0.24 0.09 -0.08 -0.18 -0.16 28 29 30 A A A Frequencies -- 1105.1801 1111.6657 1184.3171 Red. masses -- 1.6104 1.5442 1.1401 Frc consts -- 1.1589 1.1244 0.9422 IR Inten -- 6.3533 8.9938 0.1018 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.06 -0.08 0.05 0.02 0.00 -0.00 0.01 2 6 -0.02 0.03 -0.03 -0.04 -0.03 0.01 0.01 0.00 -0.00 3 6 0.03 -0.00 0.04 0.15 0.03 -0.01 -0.00 0.00 -0.00 4 6 -0.02 -0.02 -0.03 -0.10 -0.01 0.01 0.00 0.00 0.00 5 1 0.05 0.01 0.04 0.19 0.11 -0.11 -0.00 -0.00 0.00 6 1 0.02 0.03 0.05 0.10 -0.14 0.41 -0.00 0.00 -0.01 7 1 0.01 0.07 -0.13 0.14 0.06 -0.28 -0.00 -0.00 0.01 8 6 0.09 -0.01 -0.07 -0.02 -0.00 0.01 -0.02 0.00 -0.01 9 6 -0.07 0.01 -0.05 0.04 -0.01 0.01 0.04 -0.01 -0.04 10 6 0.02 0.00 0.09 -0.03 0.00 -0.01 0.02 0.00 0.07 11 6 0.04 -0.01 -0.06 0.01 -0.00 -0.01 -0.05 0.01 -0.01 12 6 -0.11 0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.00 -0.01 13 1 -0.35 0.08 0.22 0.17 -0.00 -0.16 0.12 -0.03 -0.12 14 1 0.28 -0.04 -0.01 0.06 0.00 0.00 -0.46 0.06 -0.12 15 1 0.14 0.01 0.53 -0.06 -0.01 -0.10 0.18 0.01 0.63 16 1 -0.21 0.04 0.09 0.14 -0.01 -0.07 0.35 -0.06 -0.36 17 1 0.45 -0.07 0.02 -0.02 0.03 0.01 -0.19 0.02 -0.06 18 1 0.02 -0.14 0.03 0.09 -0.51 -0.07 -0.00 0.01 0.00 19 1 -0.04 0.07 0.05 -0.21 0.35 0.05 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 -0.22 -0.09 -0.08 -0.24 -0.01 -0.01 -0.04 -0.03 -0.01 31 32 33 A A A Frequencies -- 1202.2391 1208.7797 1225.8321 Red. masses -- 1.3947 1.1642 1.8090 Frc consts -- 1.1877 1.0022 1.6016 IR Inten -- 8.1437 1.1907 21.1383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 -0.02 -0.02 0.00 -0.01 0.19 -0.02 -0.04 2 6 0.00 -0.06 -0.05 0.00 -0.01 -0.01 -0.12 -0.02 0.00 3 6 0.00 0.03 0.02 0.00 0.01 0.00 0.05 0.02 0.06 4 6 0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.04 -0.05 -0.04 5 1 0.01 -0.02 0.07 0.00 -0.00 0.00 0.09 0.01 0.08 6 1 -0.00 0.06 -0.02 -0.00 0.01 -0.00 0.02 0.07 0.10 7 1 -0.03 0.06 -0.06 -0.00 0.01 -0.01 0.01 0.14 -0.25 8 6 0.03 -0.00 0.03 -0.05 0.01 -0.01 0.01 -0.01 -0.01 9 6 0.02 -0.00 0.03 0.04 -0.01 -0.03 -0.05 0.01 -0.03 10 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 11 6 0.02 -0.01 -0.04 0.06 -0.01 0.01 -0.04 0.01 0.05 12 6 -0.02 0.00 0.02 -0.05 0.01 0.05 0.03 -0.00 -0.02 13 1 0.08 -0.01 -0.08 -0.35 0.08 0.36 -0.11 0.01 0.13 14 1 -0.05 0.00 -0.06 0.49 -0.06 0.12 -0.19 0.02 0.02 15 1 0.03 0.01 0.14 0.01 0.00 0.00 0.01 -0.00 -0.01 16 1 0.07 -0.01 -0.02 0.36 -0.06 -0.35 -0.15 0.02 0.06 17 1 0.39 -0.03 0.13 -0.41 0.05 -0.10 -0.22 0.04 -0.08 18 1 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.03 -0.06 19 1 -0.01 0.01 0.06 -0.00 0.01 0.01 -0.05 -0.12 0.31 20 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.74 0.40 0.15 0.16 0.09 0.04 0.11 0.69 0.23 34 35 36 A A A Frequencies -- 1290.0648 1315.8094 1343.6043 Red. masses -- 1.8586 1.3970 2.4361 Frc consts -- 1.8225 1.4251 2.5911 IR Inten -- 1.3412 12.7267 4.7423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.15 0.03 -0.01 -0.09 0.05 -0.01 0.09 2 6 0.08 -0.10 -0.05 -0.08 -0.00 0.01 -0.09 0.04 -0.02 3 6 -0.07 0.06 0.03 -0.01 -0.05 0.01 0.03 -0.08 0.03 4 6 0.07 -0.03 -0.02 0.07 0.04 0.01 -0.00 0.04 0.02 5 1 -0.08 -0.08 0.11 -0.12 -0.03 -0.06 -0.03 0.03 -0.11 6 1 -0.03 0.16 -0.21 -0.03 -0.02 -0.22 -0.02 -0.10 -0.04 7 1 -0.12 0.08 0.07 -0.04 -0.06 0.20 0.07 -0.07 0.05 8 6 -0.06 0.00 -0.04 0.05 -0.01 0.02 -0.14 0.02 -0.02 9 6 0.05 -0.01 -0.04 -0.04 0.01 0.03 0.09 -0.02 -0.09 10 6 0.01 0.00 0.05 -0.01 -0.00 -0.04 0.04 0.00 0.14 11 6 -0.05 0.00 -0.04 0.04 -0.00 0.03 -0.13 0.02 -0.02 12 6 0.02 -0.01 -0.05 -0.02 0.00 0.03 0.12 -0.02 -0.10 13 1 0.16 -0.03 -0.20 -0.07 0.02 0.08 -0.23 0.04 0.25 14 1 0.23 -0.02 0.03 -0.15 0.02 -0.02 0.04 -0.00 0.02 15 1 -0.03 0.00 -0.09 0.02 0.00 0.06 -0.07 -0.00 -0.23 16 1 -0.09 0.01 0.09 0.03 -0.00 -0.04 -0.06 0.01 0.06 17 1 -0.12 0.03 -0.06 -0.02 0.00 -0.00 0.31 -0.05 0.10 18 1 0.06 -0.29 0.36 0.11 -0.39 0.34 -0.02 0.09 -0.11 19 1 0.04 0.08 -0.10 -0.13 0.54 -0.44 -0.11 0.37 -0.27 20 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 -0.36 0.51 0.09 -0.00 0.12 0.05 0.52 -0.15 -0.01 37 38 39 A A A Frequencies -- 1369.1194 1395.1607 1418.9913 Red. masses -- 1.3372 1.3076 1.2757 Frc consts -- 1.4768 1.4996 1.5134 IR Inten -- 5.1383 2.4273 12.1599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.08 -0.03 0.01 -0.03 -0.01 0.00 -0.00 2 6 0.03 -0.02 0.03 0.07 -0.03 -0.03 0.03 -0.02 -0.02 3 6 -0.02 0.07 -0.04 0.01 -0.08 0.08 0.00 -0.04 0.05 4 6 0.01 -0.03 -0.01 -0.02 -0.00 0.05 -0.01 0.06 -0.12 5 1 0.00 -0.03 0.07 0.04 0.04 -0.31 -0.03 0.02 0.52 6 1 0.02 0.08 0.02 -0.12 0.05 -0.19 0.22 -0.24 0.39 7 1 -0.07 0.04 0.02 0.11 0.14 -0.21 -0.06 -0.39 0.35 8 6 -0.06 0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 9 6 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 0.01 10 6 0.01 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.01 11 6 0.02 -0.00 0.02 0.04 -0.00 0.00 0.02 -0.00 -0.00 12 6 0.06 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.32 0.08 0.35 -0.06 0.01 0.06 -0.02 0.01 0.02 14 1 -0.31 0.04 -0.06 -0.12 0.01 -0.04 -0.05 0.00 -0.02 15 1 -0.07 -0.00 -0.26 -0.03 -0.00 -0.10 -0.01 -0.00 -0.06 16 1 0.22 -0.04 -0.20 0.12 -0.02 -0.11 0.05 -0.01 -0.05 17 1 0.44 -0.05 0.13 0.16 -0.02 0.03 0.06 -0.01 0.01 18 1 0.06 -0.25 0.18 -0.12 0.46 -0.28 -0.06 0.21 -0.12 19 1 0.07 -0.23 0.15 -0.06 0.24 -0.15 -0.03 0.13 -0.07 20 35 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 21 1 -0.26 -0.01 0.01 -0.38 0.35 0.03 -0.15 0.20 0.03 40 41 42 A A A Frequencies -- 1476.1843 1486.8953 1500.1288 Red. masses -- 1.0779 2.0942 1.0420 Frc consts -- 1.3839 2.7278 1.3816 IR Inten -- 6.4930 11.5857 4.4492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.05 0.00 -0.15 0.01 -0.00 0.01 2 6 -0.01 0.01 0.00 0.03 -0.02 0.02 -0.00 -0.00 -0.00 3 6 -0.01 0.03 0.07 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 4 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.05 -0.02 0.00 5 1 0.04 0.02 -0.07 0.08 0.03 -0.00 0.65 0.24 0.07 6 1 0.02 0.10 0.06 0.01 0.08 0.03 -0.12 0.46 -0.17 7 1 -0.07 0.01 0.06 -0.02 -0.05 0.05 0.22 -0.42 0.13 8 6 0.01 -0.00 0.00 -0.06 0.01 0.08 0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 0.14 -0.02 -0.04 -0.01 0.00 0.00 10 6 -0.00 0.00 0.00 -0.04 -0.00 -0.12 0.00 -0.00 0.01 11 6 0.01 -0.00 0.00 -0.12 0.02 0.05 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.01 0.10 -0.01 0.02 -0.01 0.00 0.00 13 1 -0.01 -0.00 0.01 -0.08 0.03 0.23 0.01 -0.01 -0.02 14 1 -0.03 0.00 -0.00 0.32 -0.03 0.18 -0.01 0.00 -0.01 15 1 -0.01 0.00 -0.01 0.16 0.01 0.59 -0.01 -0.00 -0.03 16 1 -0.01 0.00 0.00 -0.24 0.05 0.36 0.02 -0.00 -0.02 17 1 -0.03 0.01 -0.01 0.13 -0.01 0.14 -0.00 -0.00 -0.01 18 1 -0.29 -0.40 -0.50 -0.02 0.03 -0.02 0.02 -0.01 0.07 19 1 0.54 -0.14 -0.40 0.01 0.00 -0.02 -0.03 0.02 -0.02 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 0.01 -0.26 0.11 0.03 0.03 -0.01 -0.00 43 44 45 A A A Frequencies -- 1510.7894 1530.8894 1620.4431 Red. masses -- 1.0535 2.1445 5.1676 Frc consts -- 1.4167 2.9612 7.9947 IR Inten -- 5.9803 7.2631 1.0154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.13 -0.02 -0.05 -0.09 -0.00 -0.26 2 6 0.00 -0.01 0.00 -0.03 0.01 0.01 0.02 -0.01 0.03 3 6 -0.01 0.04 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.02 0.04 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 1 -0.06 -0.01 0.38 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 6 1 -0.18 -0.47 -0.40 0.01 0.00 0.01 0.00 -0.00 0.01 7 1 0.51 -0.19 -0.33 -0.02 0.02 0.01 -0.01 0.01 0.00 8 6 -0.00 0.00 0.00 -0.10 0.01 -0.07 0.17 -0.02 0.14 9 6 0.00 -0.00 0.00 -0.07 0.02 0.13 -0.02 -0.01 -0.20 10 6 0.00 -0.00 -0.00 0.09 -0.01 -0.04 0.11 0.00 0.34 11 6 -0.01 0.00 0.00 -0.14 0.01 -0.07 -0.15 0.01 -0.18 12 6 0.00 -0.00 0.00 -0.04 0.01 0.11 -0.02 0.01 0.18 13 1 -0.01 0.01 0.01 0.35 -0.07 -0.26 0.26 -0.04 -0.09 14 1 0.01 -0.00 0.01 0.49 -0.06 0.09 0.25 -0.04 -0.09 15 1 0.01 0.00 0.02 0.13 -0.02 0.01 -0.12 -0.01 -0.49 16 1 -0.00 0.00 0.01 0.35 -0.06 -0.28 -0.22 0.03 -0.02 17 1 0.01 0.00 0.01 0.46 -0.06 0.06 -0.34 0.05 0.02 18 1 -0.04 -0.12 -0.03 -0.01 -0.05 -0.02 -0.00 0.00 -0.01 19 1 0.11 -0.07 -0.02 0.03 -0.01 -0.02 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 -0.02 0.01 0.01 -0.04 0.01 0.01 -0.20 0.06 0.02 46 47 48 A A A Frequencies -- 1640.4845 3003.1619 3036.6618 Red. masses -- 5.3338 1.0679 1.0351 Frc consts -- 8.4573 5.6746 5.6235 IR Inten -- 1.3348 17.0767 19.3246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.03 0.08 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.03 -0.04 -0.05 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 -0.02 0.04 5 1 0.00 0.00 -0.01 0.02 -0.05 -0.01 -0.22 0.57 0.03 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.01 -0.22 7 1 0.00 -0.00 0.00 -0.04 -0.03 -0.04 -0.34 -0.31 -0.33 8 6 0.28 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 -0.24 0.04 0.16 0.00 0.00 -0.00 0.00 0.00 0.00 10 6 0.12 -0.02 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.27 0.04 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.26 -0.05 -0.17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.25 0.06 0.35 -0.00 0.00 -0.00 0.01 0.00 0.01 14 1 0.29 -0.02 0.18 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.16 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.20 -0.04 -0.29 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.33 0.04 -0.17 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 0.01 0.04 0.00 -0.28 0.01 0.11 -0.00 -0.00 0.00 19 1 -0.02 0.01 0.00 0.59 0.52 0.52 -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 0.02 -0.02 -0.01 0.01 0.01 -0.05 0.00 -0.00 -0.01 49 50 51 A A A Frequencies -- 3057.9334 3094.4603 3106.1202 Red. masses -- 1.0939 1.1008 1.1025 Frc consts -- 6.0266 6.2103 6.2669 IR Inten -- 12.1486 27.6660 22.8587 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 -0.08 -0.01 0.02 0.01 -0.00 -0.01 -0.02 -0.00 0.00 4 6 0.02 -0.00 -0.00 0.03 -0.08 -0.04 -0.09 -0.03 -0.01 5 1 -0.02 0.08 0.01 -0.28 0.72 0.03 -0.01 -0.04 -0.00 6 1 -0.17 -0.00 0.07 -0.34 -0.03 0.15 0.65 0.01 -0.30 7 1 -0.05 -0.05 -0.05 0.31 0.25 0.28 0.38 0.35 0.39 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 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 0.00 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 -0.01 18 1 0.84 -0.06 -0.38 -0.10 0.01 0.05 0.15 -0.01 -0.07 19 1 0.16 0.16 0.16 0.03 0.02 0.02 0.06 0.06 0.06 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 0.06 0.00 0.01 -0.03 -0.01 -0.03 0.10 52 53 54 A A A Frequencies -- 3110.4467 3153.8872 3164.3653 Red. masses -- 1.0866 1.0870 1.0870 Frc consts -- 6.1939 6.3706 6.4130 IR Inten -- 5.5552 5.7707 0.2938 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 0.02 -0.08 0.00 0.00 -0.01 -0.00 -0.00 0.00 3 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 1 -0.01 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 -0.07 -0.00 0.03 -0.00 -0.00 0.00 0.01 0.00 -0.00 7 1 -0.03 -0.03 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 8 6 -0.00 0.00 0.01 0.02 -0.01 -0.07 -0.01 0.00 0.03 9 6 -0.00 -0.00 -0.00 0.02 -0.00 0.03 0.01 -0.00 0.01 10 6 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.05 0.01 0.01 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.05 12 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 13 1 0.00 -0.00 0.00 -0.02 0.00 -0.02 -0.14 0.01 -0.14 14 1 0.00 0.00 0.00 -0.03 0.01 0.12 -0.16 0.06 0.63 15 1 -0.00 0.00 0.00 0.18 -0.03 -0.05 0.57 -0.09 -0.16 16 1 0.01 -0.00 0.01 -0.30 0.03 -0.30 -0.16 0.01 -0.16 17 1 0.02 -0.00 -0.07 -0.21 0.06 0.84 0.08 -0.02 -0.33 18 1 -0.09 0.01 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.01 0.01 0.01 0.00 0.00 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 -0.09 -0.27 0.94 -0.01 -0.02 0.06 0.00 0.01 -0.02 55 56 57 A A A Frequencies -- 3174.2080 3185.4036 3193.6428 Red. masses -- 1.0911 1.0948 1.0946 Frc consts -- 6.4774 6.5450 6.5777 IR Inten -- 17.5163 19.4477 3.3891 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 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.01 7 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.01 -0.00 -0.03 0.01 -0.00 -0.01 -0.00 0.00 0.00 9 6 -0.04 0.00 -0.04 -0.03 0.00 -0.04 0.01 -0.00 0.01 10 6 0.03 -0.00 -0.00 -0.06 0.01 0.02 0.02 -0.00 -0.01 11 6 0.01 -0.00 -0.05 -0.00 0.00 0.02 0.01 -0.00 -0.04 12 6 0.01 -0.00 0.02 -0.02 0.00 -0.03 -0.05 0.00 -0.05 13 1 -0.18 0.01 -0.18 0.30 -0.01 0.30 0.60 -0.02 0.59 14 1 -0.14 0.05 0.56 0.04 -0.02 -0.18 -0.10 0.04 0.41 15 1 -0.30 0.04 0.08 0.62 -0.09 -0.17 -0.25 0.04 0.07 16 1 0.45 -0.04 0.45 0.40 -0.03 0.40 -0.11 0.01 -0.11 17 1 -0.07 0.02 0.28 -0.04 0.01 0.17 0.01 -0.00 -0.05 18 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 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 -0.00 0.01 -0.00 -0.00 0.00 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 -- 1147.250679 3212.048200 3520.506672 X 0.998531 -0.054169 -0.001165 Y 0.054117 0.998158 -0.027428 Z 0.002649 0.027325 0.999623 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07550 0.02697 0.02460 Rotational constants (GHZ): 1.57310 0.56187 0.51264 Zero-point vibrational energy 459336.6 (Joules/Mol) 109.78408 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.81 128.51 147.74 236.59 282.40 (Kelvin) 358.47 398.50 419.63 587.50 597.08 762.33 841.99 909.68 981.86 1023.68 1101.16 1109.52 1187.42 1228.13 1272.31 1342.64 1410.07 1438.47 1468.37 1504.42 1512.49 1546.57 1590.11 1599.44 1703.97 1729.75 1739.16 1763.70 1856.12 1893.16 1933.15 1969.86 2007.33 2041.61 2123.90 2139.31 2158.35 2173.69 2202.61 2331.46 2360.29 4320.88 4369.08 4399.68 4452.24 4469.01 4475.24 4537.74 4552.82 4566.98 4583.09 4594.94 Zero-point correction= 0.174952 (Hartree/Particle) Thermal correction to Energy= 0.184836 Thermal correction to Enthalpy= 0.185780 Thermal correction to Gibbs Free Energy= 0.138003 Sum of electronic and zero-point Energies= -2923.659179 Sum of electronic and thermal Energies= -2923.649295 Sum of electronic and thermal Enthalpies= -2923.648350 Sum of electronic and thermal Free Energies= -2923.696128 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.986 36.740 100.557 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.754 Rotational 0.889 2.981 30.940 Vibrational 114.209 30.778 27.862 Vibration 1 0.594 1.982 5.356 Vibration 2 0.602 1.957 3.675 Vibration 3 0.605 1.947 3.403 Vibration 4 0.623 1.886 2.498 Vibration 5 0.636 1.845 2.168 Vibration 6 0.662 1.764 1.737 Vibration 7 0.678 1.716 1.552 Vibration 8 0.687 1.689 1.464 Vibration 9 0.773 1.452 0.933 Vibration 10 0.778 1.438 0.909 Vibration 11 0.885 1.184 0.588 Vibration 12 0.942 1.063 0.476 Q Log10(Q) Ln(Q) Total Bot 0.333635D-63 -63.476728 -146.160568 Total V=0 0.989833D+17 16.995562 39.133728 Vib (Bot) 0.236286D-77 -77.626563 -178.741766 Vib (Bot) 1 0.543239D+01 0.734991 1.692380 Vib (Bot) 2 0.230212D+01 0.362128 0.833830 Vib (Bot) 3 0.199751D+01 0.300490 0.691904 Vib (Bot) 4 0.122775D+01 0.089110 0.205183 Vib (Bot) 5 0.101731D+01 0.007452 0.017159 Vib (Bot) 6 0.783656D+00 -0.105874 -0.243785 Vib (Bot) 7 0.695260D+00 -0.157853 -0.363470 Vib (Bot) 8 0.655090D+00 -0.183699 -0.422983 Vib (Bot) 9 0.433814D+00 -0.362696 -0.835140 Vib (Bot) 10 0.424732D+00 -0.371885 -0.856297 Vib (Bot) 11 0.301882D+00 -0.520163 -1.197720 Vib (Bot) 12 0.259025D+00 -0.586658 -1.350829 Vib (V=0) 0.701015D+03 2.845728 6.552530 Vib (V=0) 1 0.595536D+01 0.774908 1.784291 Vib (V=0) 2 0.285579D+01 0.455726 1.049349 Vib (V=0) 3 0.255914D+01 0.408094 0.939672 Vib (V=0) 4 0.182566D+01 0.261419 0.601940 Vib (V=0) 5 0.163354D+01 0.213130 0.490750 Vib (V=0) 6 0.142958D+01 0.155208 0.357380 Vib (V=0) 7 0.135638D+01 0.132381 0.304819 Vib (V=0) 8 0.132410D+01 0.121921 0.280734 Vib (V=0) 9 0.116196D+01 0.065192 0.150111 Vib (V=0) 10 0.115605D+01 0.062975 0.145006 Vib (V=0) 11 0.108407D+01 0.035056 0.080718 Vib (V=0) 12 0.106311D+01 0.026579 0.061200 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.109513D+09 8.039466 18.511555 Rotational 0.128934D+07 6.110368 14.069643 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025882 -0.000018049 -0.000009306 2 6 -0.000049353 0.000032566 0.000035240 3 6 0.000024268 -0.000015223 -0.000025116 4 6 0.000002757 0.000008415 0.000014036 5 1 0.000001889 -0.000003871 -0.000008681 6 1 0.000004196 0.000000831 0.000007560 7 1 -0.000003817 0.000001468 -0.000000786 8 6 -0.000010189 0.000002824 -0.000004118 9 6 0.000001145 0.000000680 0.000001418 10 6 0.000002923 0.000000079 0.000000717 11 6 -0.000004294 0.000002450 -0.000004657 12 6 -0.000004709 0.000001666 0.000006892 13 1 -0.000009514 0.000002174 -0.000002014 14 1 -0.000002380 -0.000000386 -0.000000033 15 1 -0.000001494 -0.000000119 0.000000510 16 1 0.000001409 -0.000001333 -0.000000514 17 1 0.000001483 -0.000000071 -0.000000345 18 1 0.000002785 0.000010790 0.000004446 19 1 -0.000004712 0.000001115 0.000001385 20 35 0.000010502 -0.000021223 -0.000017940 21 1 0.000011223 -0.000004784 0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049353 RMS 0.000012157 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031833 RMS 0.000006876 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00182 0.00301 0.00422 0.01591 0.01684 Eigenvalues --- 0.01731 0.02106 0.02317 0.02444 0.02636 Eigenvalues --- 0.02814 0.02879 0.03397 0.03655 0.03850 Eigenvalues --- 0.04518 0.04616 0.06106 0.07476 0.09441 Eigenvalues --- 0.10773 0.10927 0.11521 0.11963 0.12154 Eigenvalues --- 0.12364 0.12789 0.13136 0.14283 0.15831 Eigenvalues --- 0.16958 0.18818 0.19221 0.19585 0.20128 Eigenvalues --- 0.21478 0.22975 0.27790 0.28064 0.29634 Eigenvalues --- 0.31809 0.32217 0.33335 0.33464 0.33700 Eigenvalues --- 0.34395 0.34535 0.35195 0.35497 0.35514 Eigenvalues --- 0.35746 0.36197 0.40875 0.41239 0.45769 Eigenvalues --- 0.46094 0.50408 Angle between quadratic step and forces= 72.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00078405 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84551 0.00001 0.00000 0.00011 0.00011 2.84562 R2 2.63995 -0.00000 0.00000 -0.00001 -0.00001 2.63995 R3 2.64005 0.00000 0.00000 -0.00001 -0.00001 2.64004 R4 2.89563 0.00002 0.00000 0.00010 0.00010 2.89574 R5 3.82005 -0.00003 0.00000 -0.00044 -0.00044 3.81961 R6 2.05392 -0.00000 0.00000 0.00000 0.00000 2.05392 R7 2.88510 0.00000 0.00000 -0.00000 -0.00000 2.88510 R8 2.06498 0.00000 0.00000 0.00002 0.00002 2.06500 R9 2.07371 -0.00000 0.00000 -0.00003 -0.00003 2.07368 R10 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R11 2.06165 -0.00001 0.00000 -0.00001 -0.00001 2.06164 R12 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R13 2.62909 0.00000 0.00000 -0.00000 -0.00000 2.62908 R14 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05002 R15 2.62571 0.00000 0.00000 0.00001 0.00001 2.62572 R16 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R17 2.63074 -0.00000 0.00000 -0.00001 -0.00001 2.63073 R18 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R19 2.62496 0.00000 0.00000 0.00002 0.00002 2.62498 R20 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 R21 2.04502 -0.00000 0.00000 0.00000 0.00000 2.04502 A1 2.06028 0.00001 0.00000 0.00004 0.00004 2.06032 A2 2.15408 -0.00001 0.00000 -0.00004 -0.00004 2.15405 A3 2.06804 -0.00000 0.00000 0.00000 0.00000 2.06804 A4 2.02870 -0.00001 0.00000 -0.00025 -0.00025 2.02845 A5 1.94191 -0.00001 0.00000 0.00007 0.00007 1.94199 A6 1.90027 0.00001 0.00000 -0.00000 -0.00000 1.90027 A7 1.91573 0.00002 0.00000 0.00018 0.00018 1.91591 A8 1.89127 -0.00001 0.00000 -0.00013 -0.00013 1.89115 A9 1.76688 0.00000 0.00000 0.00018 0.00018 1.76706 A10 2.04993 0.00003 0.00000 0.00006 0.00006 2.04998 A11 1.88021 -0.00001 0.00000 -0.00001 -0.00001 1.88020 A12 1.84305 -0.00001 0.00000 -0.00004 -0.00004 1.84301 A13 1.91542 -0.00002 0.00000 -0.00014 -0.00014 1.91529 A14 1.90705 -0.00000 0.00000 0.00009 0.00009 1.90714 A15 1.85817 0.00001 0.00000 0.00004 0.00004 1.85820 A16 1.91512 -0.00000 0.00000 -0.00003 -0.00003 1.91509 A17 1.95249 0.00000 0.00000 0.00003 0.00003 1.95252 A18 1.94245 -0.00000 0.00000 -0.00000 -0.00000 1.94245 A19 1.87848 -0.00001 0.00000 -0.00007 -0.00007 1.87841 A20 1.88122 0.00001 0.00000 0.00008 0.00008 1.88130 A21 1.89157 0.00000 0.00000 -0.00000 -0.00000 1.89156 A22 2.11137 0.00000 0.00000 -0.00001 -0.00001 2.11136 A23 2.08633 -0.00000 0.00000 0.00001 0.00001 2.08634 A24 2.08548 -0.00000 0.00000 -0.00000 -0.00000 2.08548 A25 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A26 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A27 2.09865 -0.00000 0.00000 -0.00001 -0.00001 2.09864 A28 2.08601 0.00000 0.00000 -0.00000 -0.00000 2.08600 A29 2.09886 -0.00000 0.00000 -0.00000 -0.00000 2.09886 A30 2.09826 -0.00000 0.00000 0.00001 0.00001 2.09826 A31 2.10136 -0.00000 0.00000 -0.00001 -0.00001 2.10135 A32 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A33 2.08728 0.00000 0.00000 0.00000 0.00000 2.08729 A34 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 A35 2.08904 0.00000 0.00000 0.00000 0.00000 2.08904 A36 2.08868 -0.00000 0.00000 -0.00001 -0.00001 2.08867 D1 1.76046 -0.00001 0.00000 -0.00105 -0.00105 1.75940 D2 -2.31305 0.00000 0.00000 -0.00095 -0.00095 -2.31400 D3 -0.38040 0.00000 0.00000 -0.00070 -0.00070 -0.38110 D4 -1.33801 -0.00001 0.00000 -0.00123 -0.00123 -1.33925 D5 0.87166 -0.00000 0.00000 -0.00113 -0.00113 0.87053 D6 2.80431 -0.00000 0.00000 -0.00088 -0.00088 2.80343 D7 -3.08503 -0.00000 0.00000 0.00001 0.00001 -3.08502 D8 0.05889 -0.00000 0.00000 -0.00004 -0.00004 0.05885 D9 0.01561 0.00001 0.00000 0.00018 0.00018 0.01579 D10 -3.12366 0.00000 0.00000 0.00013 0.00013 -3.12353 D11 3.08614 0.00000 0.00000 0.00002 0.00002 3.08616 D12 -0.08482 -0.00000 0.00000 -0.00005 -0.00005 -0.08487 D13 -0.01215 -0.00000 0.00000 -0.00016 -0.00016 -0.01231 D14 3.10007 -0.00001 0.00000 -0.00023 -0.00023 3.09985 D15 1.06065 0.00000 0.00000 0.00012 0.00012 1.06078 D16 -3.05036 -0.00000 0.00000 -0.00002 -0.00002 -3.05039 D17 -1.07002 -0.00000 0.00000 -0.00000 -0.00000 -1.07002 D18 -1.16203 0.00001 0.00000 0.00007 0.00007 -1.16196 D19 1.01014 0.00000 0.00000 -0.00008 -0.00008 1.01006 D20 2.99048 0.00000 0.00000 -0.00006 -0.00006 2.99042 D21 -3.07697 0.00000 0.00000 -0.00016 -0.00016 -3.07713 D22 -0.90480 -0.00000 0.00000 -0.00031 -0.00031 -0.90511 D23 1.07554 -0.00001 0.00000 -0.00029 -0.00029 1.07525 D24 3.11877 0.00000 0.00000 0.00051 0.00051 3.11928 D25 -1.08082 -0.00000 0.00000 0.00042 0.00042 -1.08040 D26 1.03810 -0.00000 0.00000 0.00044 0.00044 1.03854 D27 0.96434 0.00000 0.00000 0.00060 0.00060 0.96493 D28 3.04794 -0.00000 0.00000 0.00050 0.00050 3.04844 D29 -1.11633 -0.00000 0.00000 0.00052 0.00052 -1.11581 D30 -1.06704 0.00001 0.00000 0.00057 0.00057 -1.06646 D31 1.01656 -0.00000 0.00000 0.00048 0.00048 1.01704 D32 3.13548 0.00000 0.00000 0.00050 0.00050 3.13598 D33 -0.00810 -0.00000 0.00000 -0.00007 -0.00007 -0.00817 D34 -3.13917 -0.00000 0.00000 -0.00005 -0.00005 -3.13922 D35 3.13116 -0.00000 0.00000 -0.00002 -0.00002 3.13114 D36 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D37 -0.00312 -0.00000 0.00000 -0.00006 -0.00006 -0.00318 D38 -3.13324 0.00000 0.00000 0.00000 0.00000 -3.13323 D39 3.12789 -0.00000 0.00000 -0.00008 -0.00008 3.12781 D40 -0.00222 0.00000 0.00000 -0.00001 -0.00001 -0.00224 D41 0.00652 0.00000 0.00000 0.00008 0.00008 0.00661 D42 -3.12710 0.00000 0.00000 0.00008 0.00008 -3.12702 D43 3.13665 0.00000 0.00000 0.00001 0.00001 3.13666 D44 0.00302 0.00000 0.00000 0.00001 0.00001 0.00303 D45 0.00123 0.00000 0.00000 0.00003 0.00003 0.00127 D46 -3.11100 0.00000 0.00000 0.00010 0.00010 -3.11090 D47 3.13489 0.00000 0.00000 0.00004 0.00004 3.13493 D48 0.02266 0.00000 0.00000 0.00010 0.00010 0.02277 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003098 0.001800 NO RMS Displacement 0.000784 0.001200 YES Predicted change in Energy=-3.233762D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5058 -DE/DX = 0.0 ! ! R2 R(1,8) 1.397 -DE/DX = 0.0 ! ! R3 R(1,12) 1.397 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5324 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0213 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0869 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5267 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0928 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0973 -DE/DX = 0.0 ! ! R10 R(4,5) 1.092 -DE/DX = 0.0 ! ! R11 R(4,6) 1.091 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0914 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3913 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0848 -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) 1.3921 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3891 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0822 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.0476 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.4179 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.4902 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.2215 -DE/DX = 0.0 ! ! A5 A(1,2,20) 111.2677 -DE/DX = 0.0 ! ! A6 A(1,2,21) 108.8773 -DE/DX = 0.0 ! ! A7 A(3,2,20) 109.7736 -DE/DX = 0.0 ! ! A8 A(3,2,21) 108.3547 -DE/DX = 0.0 ! ! A9 A(20,2,21) 101.245 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.4554 -DE/DX = 0.0 ! ! A11 A(2,3,18) 107.7278 -DE/DX = 0.0 ! ! A12 A(2,3,19) 105.597 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.7379 -DE/DX = 0.0 ! ! A14 A(4,3,19) 109.2712 -DE/DX = 0.0 ! ! A15 A(18,3,19) 106.4672 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.7264 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.8711 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.2944 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.6247 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.7904 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.3786 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9722 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5387 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.489 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0004 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7537 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2431 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5192 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2558 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.2217 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.3985 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0072 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.5927 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6134 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.6934 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.6719 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 100.8064 -DE/DX = 0.0 ! ! D2 D(8,1,2,20) -132.5826 -DE/DX = 0.0 ! ! D3 D(8,1,2,21) -21.8356 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -76.7332 -DE/DX = 0.0 ! ! D5 D(12,1,2,20) 49.8778 -DE/DX = 0.0 ! ! D6 D(12,1,2,21) 160.6249 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -176.7588 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 3.3718 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.9046 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -178.9648 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 176.8241 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -4.8626 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.7052 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.6081 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 60.778 -DE/DX = 0.0 ! ! D16 D(1,2,3,18) -174.7743 -DE/DX = 0.0 ! ! D17 D(1,2,3,19) -61.3078 -DE/DX = 0.0 ! ! D18 D(20,2,3,4) -66.5757 -DE/DX = 0.0 ! ! D19 D(20,2,3,18) 57.872 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) 171.3385 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) -176.3067 -DE/DX = 0.0 ! ! D22 D(21,2,3,18) -51.859 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 61.6075 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 178.7214 -DE/DX = 0.0 ! ! D25 D(2,3,4,6) -61.9026 -DE/DX = 0.0 ! ! D26 D(2,3,4,7) 59.5037 -DE/DX = 0.0 ! ! D27 D(18,3,4,5) 55.2867 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) 174.6627 -DE/DX = 0.0 ! ! D29 D(18,3,4,7) -63.931 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) -61.1037 -DE/DX = 0.0 ! ! D31 D(19,3,4,6) 58.2724 -DE/DX = 0.0 ! ! D32 D(19,3,4,7) 179.6786 -DE/DX = 0.0 ! ! D33 D(1,8,9,10) -0.4681 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.8638 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.4014 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) 0.0057 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1824 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.5209 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.2103 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.1282 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3785 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.1653 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.7173 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1734 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0725 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.2412 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.6183 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.3045 -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 0.929446D+00 0.236242D+01 0.788017D+01 x 0.595641D+00 0.151397D+01 0.505006D+01 y -0.593852D+00 -0.150942D+01 -0.503488D+01 z -0.395501D+00 -0.100526D+01 -0.335320D+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 0.127889D+03 0.189512D+02 0.210861D+02 aniso 0.498781D+02 0.739118D+01 0.822379D+01 xx 0.103415D+03 0.153245D+02 0.170508D+02 yx 0.620079D+00 0.918862D-01 0.102237D+00 yy 0.125713D+03 0.186288D+02 0.207273D+02 zx -0.307200D+01 -0.455223D+00 -0.506504D+00 zy 0.127460D+02 0.188876D+01 0.210152D+01 zz 0.154540D+03 0.229004D+02 0.254801D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00151675 -0.00243852 0.00159651 6 1.82469983 1.81275140 -1.20956830 6 4.49170780 1.88702401 -0.08429139 6 6.03441461 -0.54988782 -0.15723357 1 7.89938876 -0.21845518 0.66153283 1 5.13741076 -2.05926573 0.92330252 1 6.30418228 -1.20788688 -2.09312338 6 -1.77046908 0.96760810 1.70429306 6 -3.42829620 -0.62108739 2.98482281 6 -3.35194159 -3.21187378 2.56485706 6 -1.61373934 -4.19690555 0.85337997 6 0.04512884 -2.60855803 -0.41772918 1 1.35070907 -3.39170436 -1.78310563 1 -1.55837288 -6.21234024 0.49546121 1 -4.64910792 -4.45478346 3.54682327 1 -4.78836793 0.17183196 4.29408826 1 -1.85605996 2.98972376 2.03034242 1 5.53149902 3.39954938 -1.03046605 1 4.24893042 2.48440957 1.88660998 35 2.03011383 1.25951225 -4.98375679 1 1.03386669 3.70643434 -1.12517024 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.929446D+00 0.236242D+01 0.788017D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.929446D+00 0.236242D+01 0.788017D+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 0.127889D+03 0.189512D+02 0.210861D+02 aniso 0.498781D+02 0.739118D+01 0.822379D+01 xx 0.128394D+03 0.190261D+02 0.211694D+02 yx 0.116752D+02 0.173008D+01 0.192497D+01 yy 0.125400D+03 0.185823D+02 0.206756D+02 zx -0.253099D+02 -0.375055D+01 -0.417305D+01 zy -0.686869D+01 -0.101784D+01 -0.113249D+01 zz 0.129873D+03 0.192452D+02 0.214132D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\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 conformer 3\\0,1\C,0.00 03406851,0.0001505335,-0.0016983508\C,0.001667034,0.0017594482,1.50407 68793\C,1.376703971,-0.0013700426,2.1802556015\C,2.3035443921,1.178044 983,1.8959149718\H,3.2334052296,1.059527968,2.4560696549\H,2.561488076 2,1.2463570347,0.8380725562\H,1.8486747611,2.1220719099,2.2008444288\C ,-0.2360753958,-1.2107468704,-0.6570257694\C,-0.1848695723,-1.29574569 12,-2.0447355555\C,0.0952706917,-0.1637753717,-2.8002396111\C,0.319402 6176,1.051075719,-2.1584297765\C,0.271836652,1.1331790099,-0.772605892 1\H,0.41967678,2.0890136637,-0.287184737\H,0.5252250021,1.9416045262,- 2.7404922332\H,0.1285345752,-0.2235881301,-3.8814971288\H,-0.373751963 2,-2.2445820842,-2.532696973\H,-0.4651071803,-2.0976174403,-0.07577806 39\H,1.2176382623,-0.0945957416,3.2573300426\H,1.8628279391,-0.9302423 798,1.8561015651\Br,-1.1167853942,1.517986547,2.236545685\H,-0.5554722 489,-0.8621025975,1.8571484545\\Version=ES64L-G16RevC.01\State=1-A\HF= -2923.8341308\RMSD=8.324e-09\RMSF=1.216e-05\ZeroPoint=0.1749521\Therma l=0.1848361\ETot=-2923.6492947\HTot=-2923.6483505\GTot=-2923.6961282\D ipole=0.5956413,-0.5938516,-0.395501\DipoleDeriv=-0.1306353,0.055075,0 .0372514,0.0932738,-0.1194339,-0.0745812,0.014094,0.0673106,0.1016825, 0.4864363,-0.3506337,-0.3423316,-0.4676143,0.4618053,0.3866757,-0.1779 499,0.2565029,0.5392527,0.055754,0.0625006,0.0861328,0.1733502,0.01601 38,-0.066984,0.0407837,-0.066791,-0.0194052,0.0086432,-0.0625303,-0.03 04676,-0.037856,0.0204839,0.0177209,-0.0167045,0.0264135,0.0665894,-0. 1217057,-0.0126119,-0.1017837,0.0158192,0.0660828,0.0199405,-0.1140178 ,-0.0002328,-0.0001021,0.0711224,-0.0016443,0.0560197,-0.0117536,0.028 9512,0.0064218,0.0678992,0.022989,-0.1077561,0.0452603,0.0818719,0.040 1925,0.0271867,-0.0650052,-0.0235607,0.0301633,-0.0231582,0.050808,-0. 1178737,0.0572987,0.0364017,0.0319763,0.0434065,-0.0193756,-0.0048592, -0.1111065,-0.0935447,-0.1051786,0.0276128,-0.0193271,0.0416962,0.0667 307,0.0616001,0.0173776,0.073488,-0.0315314,-0.1263446,0.018146,-0.008 6822,0.0196679,-0.0406482,0.0048724,-0.0067658,-0.0050468,0.0515013,-0 .1137492,0.0393224,-0.0228872,0.0397519,0.0686842,-0.0835008,-0.017078 4,-0.0970571,0.0053641,-0.0878411,-0.0230626,-0.027014,0.0112916,-0.00 56718,0.0621356,0.0054065,0.0438911,-0.0925105,0.1126042,-0.0121677,-0 .0057066,-0.028332,-0.0103388,-0.0723732,-0.010048,-0.0536623,0.063781 4,0.120445,-0.0312862,0.0277965,-0.0381737,-0.0393877,0.0781162,0.0186 535,0.0605985,0.0060264,0.1289587,-0.0107689,0.011152,-0.0125916,0.072 666,-0.0119533,0.0079356,-0.0126641,-0.1047182,0.1243468,-0.0407178,-0 .0131378,-0.0386778,-0.0577635,-0.0739302,-0.0073818,-0.0696598,0.0161 858,0.1068715,-0.0298008,0.0346018,-0.0351454,-0.0171361,0.0697927,0.0 261391,0.0922892,0.0093449,0.016636,-0.0414737,-0.0085739,-0.0493866,0 .0530226,-0.0046909,0.0078808,0.0358527,-0.1563563,-0.0687724,0.083727 7,0.04191,0.0312502,-0.0976417,-0.0473051,0.0007755,-0.0492965,0.07892 39,-0.3558506,0.1828809,0.1783939,0.2255243,-0.3522005,-0.2376759,0.11 044,-0.1437591,-0.3799247,-0.0491271,0.008262,0.0300596,0.0087425,-0.0 926198,0.008655,0.0072566,-0.0469014,-0.0036112\Polar=103.4146005,0.62 0079,125.7130386,-3.0719983,12.7459556,154.5396707\Quadrupole=-3.49394 11,2.1052621,1.388679,1.3888354,1.5130885,-1.3545066\PG=C01 [X(C9H11Br 1)]\NImag=0\\0.19725872,0.09884425,0.63256468,-0.00937549,-0.01080888, 0.61195057,-0.07124176,-0.01216885,0.00160404,0.38600457,-0.01084144,- 0.08497954,0.01435535,0.13194414,0.42649132,0.00046036,-0.00055163,-0. 19016416,0.00209103,-0.07897132,0.43655927,0.00446889,-0.00045615,-0.0 1029694,-0.14346079,-0.01445895,-0.03268494,0.44812248,0.00217081,0.00 249382,0.00011443,-0.01035271,-0.06843925,0.00966287,-0.01835241,0.516 85952,-0.02858863,-0.00026148,-0.01840886,-0.04147542,0.00458599,-0.09 443799,-0.03899988,0.02096958,0.56416692,0.00044326,0.00061678,0.00123 374,-0.02285838,-0.02250789,0.00436836,-0.11266646,-0.04890225,0.01425 327,0.52475348,0.00005171,-0.00005399,-0.00037591,-0.00236237,0.003709 48,-0.00356343,-0.04800515,-0.14568418,0.01846667,-0.05113088,0.505979 70,-0.00006004,-0.00066375,0.00085944,-0.00736672,-0.01410047,0.005008 82,0.01209849,0.01823661,-0.08648067,0.00967350,0.01195127,0.56597137, 0.00024913,0.00011277,0.00047669,-0.00066015,-0.00365913,0.00213682,-0 .01735089,0.00274813,-0.01007718,-0.23348001,0.02622547,-0.11419831,0. 25472409,0.00004104,0.00011569,0.00069198,-0.00214971,-0.00496540,0.00 151167,-0.02420063,0.00219131,-0.01473455,0.02804334,-0.04981423,0.016 61602,-0.02626863,0.05364198,0.00004620,0.00009821,-0.00000693,0.00124 315,0.00102561,-0.00009594,0.00729986,-0.00082003,0.00292068,-0.115499 76,0.01566776,-0.11689643,0.12563219,-0.01901693,0.12365439,-0.0002917 1,-0.00008824,0.00011220,0.00057403,0.00058502,0.00105728,-0.00516213, -0.00055985,0.02066034,-0.06116713,-0.00271557,0.05774040,0.00765658,0 .00100643,-0.02730560,0.06386863,-0.00032490,0.00020567,-0.00030592,0. 00036554,0.00087311,-0.00024691,-0.00533361,-0.00201104,0.02792318,-0. 00253200,-0.04900423,0.01126519,-0.00093175,-0.00123223,0.00407057,0.0 0599300,0.05136414,-0.00024189,-0.00036497,0.00022894,-0.00040461,0.00 010693,-0.00028740,0.00184076,0.00135607,-0.00454989,0.05949754,0.0125 9408,-0.29429854,0.00343586,0.00021104,-0.01558405,-0.06422916,-0.0155 2905,0.32100468,-0.00014189,-0.00002643,-0.00014785,0.00175780,-0.0005 4623,-0.00063428,0.00966538,-0.01853591,-0.00680855,-0.09428384,0.0967 6321,0.03223883,-0.01144612,0.02309713,0.00888226,-0.00366546,0.004933 52,0.00107218,0.10115436,-0.00021427,0.00003339,0.00006373,0.00191447, -0.00064867,-0.00046603,0.00984597,-0.02328617,-0.00731199,0.09492695, -0.23957366,-0.06341825,0.00158676,-0.00248230,-0.00026601,-0.00140881 ,0.00284526,0.00017232,-0.10340828,0.26361210,-0.00005602,0.00001091,- 0.00006791,0.00032185,-0.00074166,0.00028403,-0.00410688,0.00569618,0. 00143150,0.03193634,-0.06374576,-0.07012825,-0.00675053,0.01591172,0.0 0501386,0.01376682,-0.02776997,-0.00767550,-0.03554292,0.06925112,0.07 041314,-0.07419887,-0.04296371,-0.01502074,0.00504900,-0.00140885,-0.0 0414188,-0.00070069,0.00034393,0.00001773,0.00026760,-0.00004086,0.000 07314,0.00006150,0.00005282,0.00001485,-0.00001078,0.00006732,0.000029 46,-0.00003233,-0.00005611,-0.00005090,0.16256241,-0.03860613,-0.25995 112,-0.10210767,0.00011221,0.00081066,-0.01017815,0.00129201,-0.000482 73,0.00179821,-0.00020918,-0.00009918,-0.00010457,-0.00005979,-0.00006 748,0.00009741,-0.00013765,-0.00018524,0.00010815,-0.00003311,-0.00000 961,0.00012148,0.12062715,0.66575634,-0.00266420,-0.04141586,-0.161024 28,-0.00828086,-0.02608205,-0.02580033,0.00194271,-0.00040167,-0.00122 499,-0.00013766,0.00000037,-0.00023513,-0.00017824,-0.00016348,0.00016 362,-0.00024149,-0.00009494,0.00018980,0.00001881,-0.00000266,0.000030 18,-0.03408493,-0.03172335,0.68186375,0.00859100,0.00719447,-0.0066293 9,0.00616586,-0.00170191,0.00157044,-0.00051247,0.00047610,0.00110344, 0.00004002,-0.00008024,0.00001702,0.00001374,0.00002779,-0.00000540,-0 .00002613,-0.00000890,-0.00001400,-0.00000194,0.00001136,0.00002960,-0 .06627248,-0.01469050,0.00276121,0.16141651,0.00594722,0.02545868,-0.0 3125807,-0.00279825,-0.00368862,-0.00201650,0.00030878,0.00014604,-0.0 0038532,-0.00017068,-0.00004029,0.00010303,0.00000262,-0.00001285,-0.0 0004945,0.00004309,-0.00006829,-0.00005894,-0.00000892,0.00002913,0.00 004475,-0.01197055,-0.12686526,-0.04501478,0.12183270,0.69606766,-0.01 605047,-0.07804999,-0.02235530,0.00109554,-0.00302122,0.00263137,-0.00 025638,0.00006936,-0.00007546,0.00002554,0.00010874,0.00006773,0.00005 741,0.00010564,-0.00012099,0.00020180,0.00002190,-0.00011658,0.0000494 0,0.00004848,-0.00001381,0.01700779,0.01876388,-0.32481589,-0.01716317 ,0.03539570,0.66721094,-0.00951728,-0.01285721,0.00016542,-0.00069881, -0.00035826,0.00001596,0.00002697,0.00013814,-0.00012207,0.00014070,-0 .00002013,0.00000233,0.00001518,0.00000659,0.00002800,-0.00001236,0.00 001623,0.00007998,0.00000474,0.00000430,-0.00004027,0.00814129,0.00532 783,0.01766507,-0.07464866,-0.04826211,0.01768174,0.15754394,-0.013611 67,-0.06604352,0.00408902,0.00124512,-0.00240962,-0.00040472,-0.000092 93,0.00030616,0.00022301,0.00010228,0.00014524,-0.00005590,0.00003953, 0.00010387,-0.00009635,0.00019118,0.00004861,-0.00004875,0.00004357,0. 00001735,-0.00001808,0.00239692,0.03825191,0.07231249,-0.04562653,-0.2 6055978,0.05674440,0.10528101,0.63007255,0.00071573,0.00391115,0.00151 316,-0.00063943,0.00014409,-0.00014792,0.00063520,-0.00023246,-0.00034 149,0.00004375,0.00009212,-0.00022327,-0.00006979,-0.00002175,0.000039 02,-0.00000771,-0.00003155,0.00007738,0.00000919,0.00001298,0.00005299 ,0.00766096,0.02561630,-0.03382604,0.03146035,0.11970916,-0.19000713,- 0.02582804,0.00704336,0.73846436,0.00748025,0.00333664,0.00634219,0.00 582321,-0.00132193,0.00070827,-0.00041949,-0.00036833,0.00116936,-0.00 024441,-0.00000754,0.00015534,0.00000855,0.00004475,-0.00014642,0.0001 0749,0.00000322,-0.00028939,0.00000391,0.00001421,0.00003243,-0.006714 90,-0.00152495,-0.00457321,0.00534954,-0.01302936,0.00395615,-0.071546 76,-0.04134059,-0.01846488,0.16013524,0.00659643,0.03915501,0.02494198 ,-0.00345647,-0.00412266,0.00279152,0.00000055,-0.00028496,-0.00065572 ,-0.00012782,-0.00014081,-0.00004626,-0.00004094,0.00008598,-0.0000243 0,0.00006037,-0.00006716,-0.00005499,-0.00000065,0.00010183,0.00018637 ,-0.00074991,-0.02062715,-0.03036337,-0.01537237,-0.05634108,0.0291742 0,-0.03949852,-0.27636272,-0.11029110,0.11426952,0.68825829,0.01774779 ,0.07139238,-0.03425089,-0.00038451,0.00412038,0.00346264,-0.00014858, -0.00039158,-0.00048595,-0.00004095,-0.00011793,0.00002759,-0.00002954 ,-0.00012368,0.00017342,-0.00038992,-0.00013351,-0.00007365,-0.0000634 9,-0.00001825,0.00009600,-0.00346378,-0.02958077,-0.04842441,-0.006169 80,-0.01650137,0.06486738,-0.00534526,-0.04699669,-0.17219438,-0.03110 244,-0.03068491,0.67832634,-0.07573729,-0.03750957,0.02301679,0.000874 32,0.00321356,0.00552092,-0.00058287,-0.00085738,0.00009469,-0.0008975 0,0.00023572,-0.00075795,0.00004707,0.00016546,-0.00028006,-0.00017956 ,-0.00005270,-0.00085678,0.00001707,-0.00001865,0.00004313,0.00672894, -0.01513416,-0.00608669,-0.00718135,-0.00281590,0.00754600,0.00964854, 0.00741419,-0.00523956,-0.06597023,-0.01437072,0.00365707,0.15927448,- 0.04123328,-0.24666913,0.10677125,-0.00023013,0.00907595,0.00629937,-0 .00059572,-0.00045836,-0.00129251,0.00061311,0.00022359,-0.00022829,0. 00001974,-0.00037261,0.00024966,-0.00024625,0.00034339,0.00063627,0.00 002591,-0.00024530,-0.00053347,-0.01280351,-0.05608184,-0.01596120,-0. 00302528,-0.01373777,0.02669182,0.00548500,0.02754826,-0.03270655,-0.0 1142596,-0.12909214,-0.04547881,0.10430331,0.68916224,0.01334750,0.047 18966,-0.17521613,0.01034739,0.02456815,-0.02312356,0.00153574,0.00044 074,0.00066999,-0.00085118,0.00011557,-0.00023098,0.00000237,0.0000914 4,-0.00010411,-0.00057248,-0.00001457,-0.00062165,0.00006098,-0.000057 71,-0.00008360,0.00155033,0.02813945,0.06219914,0.00813000,0.02621587, -0.05361662,-0.01488894,-0.07838036,-0.02290355,0.01684513,0.01895001, -0.33110855,-0.01788430,0.04621249,0.67873824,0.00278135,-0.00509517,- 0.00195239,-0.00274422,-0.00031153,-0.00109516,0.00049136,0.00040556,- 0.00049952,-0.00029466,0.00002804,-0.00011579,-0.00000332,-0.00010770, 0.00012272,-0.00059723,0.00038561,-0.00041237,0.00005534,-0.00003040,- 0.00019125,0.00583075,-0.00234247,0.00110937,-0.00082172,0.00022535,0. 00027579,0.00723243,-0.00102450,0.00050916,0.00381415,0.00082387,0.000 41604,-0.04298887,-0.03709528,-0.01572596,0.03259416,-0.00351210,-0.01 878524,-0.01311547,0.00123790,-0.00033599,-0.00136880,-0.00016876,-0.0 0030065,0.00047435,-0.00063842,0.00010106,0.00022170,-0.00000387,0.000 18922,-0.00032815,0.00042068,-0.00008615,-0.00042285,0.00000494,0.0001 4980,0.00015312,-0.00176542,-0.00220339,0.00396350,0.00021791,0.000295 98,0.00066282,-0.00088619,0.00186819,0.00018035,-0.00027908,0.00288192 ,0.00107288,-0.03814210,-0.27649154,-0.10864098,0.04259456,0.29188122, 0.00256294,0.01505899,0.01234854,-0.00033910,0.00028121,0.00071113,0.0 0003772,0.00010009,-0.00023877,-0.00062881,0.00032931,0.00007592,0.000 08366,-0.00005845,-0.00011741,-0.00022760,0.00005748,-0.00036440,-0.00 019820,-0.00012058,-0.00021242,0.00117147,0.00316618,-0.00163751,0.000 12625,0.00070100,-0.00075099,0.00087778,0.00083399,-0.00547945,-0.0050 8637,-0.02931397,-0.00974732,-0.01603652,-0.10927743,-0.11453153,0.017 48117,0.11844459,0.11989665,0.00721174,-0.00127678,0.00086083,0.000228 17,-0.00033093,-0.00041957,-0.00001433,0.00001482,0.00004659,-0.000011 15,0.00002430,-0.00008267,-0.00000628,0.00000286,-0.00000567,0.0000208 9,0.00000881,0.00001534,0.00000311,-0.00000057,0.00001926,-0.00074569, 0.00033044,-0.00008383,0.00658343,-0.00194966,-0.00052475,0.00222466,- 0.00392443,0.00308925,-0.04742845,-0.04694313,0.02920476,0.00315096,-0 .00072545,-0.00023297,-0.00394442,0.00082558,-0.00026044,0.03744602,-0 .00104894,0.00197483,-0.00115180,0.00000100,0.00010719,-0.00024290,-0. 00003431,0.00000712,0.00001357,0.00001132,-0.00001178,0.00004470,0.000 01294,-0.00000337,0.00001227,-0.00002882,-0.00000186,-0.00000631,-0.00 000375,-0.00000057,-0.00001753,0.00024447,0.00007516,-0.00094535,-0.00 191680,-0.00313495,-0.00388226,-0.00499131,-0.01790273,0.01716745,-0.0 4733741,-0.24443766,0.12056081,0.00050520,0.00516210,-0.00240975,0.000 94831,0.00066058,0.00039315,0.05276581,0.25765476,0.00006005,-0.001663 14,-0.00530416,0.00030957,0.00155335,0.00004083,0.00014223,-0.00003608 ,-0.00005115,-0.00002798,0.00002401,-0.00004702,-0.00002334,-0.0000215 8,0.00000014,-0.00000129,0.00002993,0.00002005,0.00001406,-0.00000854, -0.00001408,-0.00018502,-0.00094297,-0.00077673,-0.00034614,-0.0030893 8,-0.00048178,-0.00300714,-0.01315495,0.01204684,0.02900028,0.12048682 ,-0.13890779,0.00630765,0.02753545,-0.01267835,-0.00027397,-0.00025576 ,0.00112343,-0.03164914,-0.13032670,0.14432775,-0.00091984,-0.00001130 ,0.00021150,-0.00088493,0.00003853,-0.00039630,0.00007643,-0.00003256, -0.00011427,-0.00001700,0.00000126,-0.00000913,-0.00000820,-0.00000818 ,0.00000526,0.00000885,0.00000221,0.00000958,0.00000201,0.00000492,0.0 0000178,0.00673334,-0.00260064,0.00087192,0.00293201,0.00073158,0.0065 7202,-0.03747667,-0.00455465,0.00924895,0.00329778,0.00029967,-0.00531 035,0.00658017,-0.00223539,-0.00034293,0.00009719,0.00000895,-0.000222 70,-0.00358051,0.00093693,-0.00007530,0.02679872,-0.00013754,-0.001394 66,0.00008483,0.00028151,0.00000368,0.00010420,-0.00001901,0.00000253, 0.00003851,-0.00001908,-0.00000602,0.00001262,0.00000100,0.00002013,-0 .00002152,0.00003261,-0.00000863,-0.00001495,0.00000353,0.00001275,0.0 0001860,-0.00250844,-0.00357308,0.00240796,-0.00041128,0.00621396,0.02 697108,-0.00446025,-0.06015183,-0.01533517,0.00122758,0.00338650,-0.02 879264,-0.00223715,-0.00430558,-0.00202987,0.00004025,0.00000406,-0.00 134838,0.00092623,0.00083681,0.00060862,0.00631155,0.05795051,-0.00007 606,0.00005953,0.00067144,-0.00005302,0.00006121,0.00003737,0.00001657 ,-0.00001919,0.00000915,-0.00003423,0.00000111,-0.00000361,-0.00001525 ,0.00000407,-0.00002333,0.00003557,-0.00000575,-0.00000629,0.00000457, 0.00000313,0.00001561,0.00099245,0.00323265,0.00040806,-0.00004762,-0. 00321219,-0.01287650,0.00946956,-0.01535480,-0.33337626,0.00083694,0.0 0150279,-0.01029183,-0.00030947,-0.00288274,0.00087404,0.00005536,0.00 018768,-0.00056648,-0.00024389,-0.00022794,0.00079719,-0.01053451,0.01 664640,0.35427555,0.00687719,-0.00076914,0.00057809,0.00013904,0.00009 785,0.00015604,0.00007351,-0.00006298,-0.00000117,-0.00004792,-0.00001 501,0.00001536,-0.00000557,-0.00000162,-0.00001163,0.00000922,-0.00001 350,-0.00000924,0.00000196,0.00000865,0.00000871,0.00319529,0.00103694 ,0.00072445,-0.04556943,-0.04717771,-0.02036075,0.00217878,-0.00516889 ,-0.00354108,0.00665219,-0.00226656,0.00118051,-0.00093659,0.00019067, 0.00040275,-0.00107387,0.00017760,-0.00007521,0.00013207,-0.00029976,- 0.00019105,-0.00368877,0.00104875,-0.00013762,0.03570798,-0.00113615,0 .00217032,0.00011650,-0.00010543,0.00001826,0.00021082,0.00005058,-0.0 0003611,-0.00005719,-0.00000568,0.00001192,-0.00000338,-0.00001216,-0. 00000306,-0.00000897,0.00001521,-0.00000306,0.00000541,0.00000152,-0.0 0000078,0.00000502,-0.00023665,0.00195448,0.00088368,-0.04688808,-0.26 901821,-0.10830853,-0.00407226,-0.01790900,-0.01400868,-0.00225628,-0. 00221300,0.00402944,0.00022018,0.00026110,0.00073782,0.00023844,-0.000 06314,-0.00006051,-0.00018092,-0.00095163,-0.00071679,0.00102922,0.000 77584,0.00028584,0.05232072,0.28444127,0.00073431,0.00071066,-0.005429 78,-0.00042656,-0.00104309,0.00008802,0.00013066,0.00001640,-0.0001683 7,0.00000595,0.00002064,-0.00001259,-0.00001954,-0.00000933,-0.0000038 9,0.00000600,-0.00000160,0.00001102,0.00000688,0.00000351,0.00000234,- 0.00601184,-0.02920522,-0.00968325,-0.02031557,-0.10826992,-0.11565086 ,0.00317787,0.01615608,0.01222686,0.00102650,0.00315911,-0.00120559,0. 00019041,0.00083177,-0.00087795,-0.00004796,-0.00008030,0.00006246,0.0 0015605,0.00085655,0.00038249,-0.00031736,-0.00054058,0.00083167,0.021 74563,0.11721583,0.11874941,0.00243547,-0.00395713,0.00372288,-0.00318 513,0.00057972,-0.00044511,0.00037109,-0.00046090,-0.00049192,-0.00010 969,0.00009951,0.00000478,-0.00002073,-0.00002581,0.00000138,0.0000193 7,-0.00002046,0.00000456,0.00002369,0.00004254,0.00000635,-0.04921449, -0.05213597,0.03188151,0.00292883,-0.00105234,0.00009447,0.00688171,-0 .00108307,0.00045820,-0.00077697,0.00027045,-0.00015904,0.00582178,-0. 00163466,-0.00066152,0.00031290,-0.00030428,0.00016727,-0.00102777,0.0 0019633,-0.00002583,0.00015858,-0.00010238,0.00000399,-0.00368758,0.00 103535,-0.00014388,0.03957460,-0.00593374,-0.01871549,0.01600755,0.000 57190,-0.00010541,0.00271127,0.00004858,0.00013016,-0.00030411,0.00001 227,-0.00002552,0.00012837,0.00003988,0.00004634,-0.00005038,0.0000841 7,-0.00000464,-0.00003263,0.00000594,0.00003753,0.00001610,-0.05190074 ,-0.23904777,0.11724569,0.00069127,0.00499595,-0.00240539,-0.00117208, 0.00202531,-0.00087978,0.00022539,0.00002354,-0.00092714,-0.00192864,- 0.00325324,-0.00392702,-0.00029713,-0.00093590,0.00097443,0.00023501,- 0.00006023,0.00010943,-0.00005314,0.00009541,-0.00023161,0.00101778,0. 00058679,0.00041327,0.05807971,0.25321033,-0.00276604,-0.01102529,0.00 974949,-0.00082538,-0.00195859,0.00057716,0.00003652,-0.00005163,0.000 03362,-0.00000847,-0.00000652,0.00000754,0.00001829,0.00001266,0.00000 537,0.00001018,0.00000412,-0.00000699,0.00000466,0.00000722,0.00000924 ,0.03176295,0.11754238,-0.13613903,0.00673954,0.02791593,-0.01243426,0 .00018819,-0.00187370,-0.00547120,-0.00017351,-0.00076664,-0.00065968, -0.00019975,-0.00311218,-0.00056583,-0.00018253,-0.00067756,0.00042440 ,-0.00003214,0.00010089,0.00003611,0.00037515,0.00131676,-0.00071432,- 0.00029639,-0.00029914,0.00106766,-0.03463851,-0.12733777,0.14388742,- 0.00508030,0.00020860,-0.00047785,-0.00038987,0.00233619,-0.03338330,- 0.05197562,-0.00225050,0.04031886,-0.00459735,-0.00242531,0.02041664,0 .00032316,0.00063196,0.00007416,-0.00183779,-0.00388091,0.00018784,0.0 0067153,0.00022493,-0.00067115,0.00018024,0.00017676,-0.00062412,0.000 35465,-0.00015236,-0.00003458,-0.00006326,-0.00004081,-0.00023249,0.00 036661,0.00001497,0.00001193,0.00016603,-0.00030376,-0.00048802,-0.000 20456,0.00017329,-0.00003582,-0.00000340,0.00002031,-0.00007875,-0.000 04898,0.00001411,-0.00000692,-0.00000183,-0.00002439,-0.00008246,-0.00 020846,-0.00006538,0.00003179,0.06280319,0.00002345,0.00146878,-0.0003 6344,0.00185770,-0.00151370,0.00278669,-0.00352338,-0.04993869,0.01760 746,-0.00574516,-0.00312760,0.02725906,0.00059099,0.00122616,-0.000553 27,-0.00356291,-0.00392886,0.00088482,0.00083788,0.00069882,0.00005074 ,-0.00006019,0.00007785,0.00013232,-0.00007992,0.00006270,0.00024770,0 .00005425,0.00017546,-0.00006280,0.00009665,-0.00007258,-0.00020134,-0 .00029354,-0.00030154,0.00002612,-0.00010349,0.00008196,0.00001114,0.0 0001250,0.00000249,-0.00002723,0.00000252,0.00000493,-0.00000221,-0.00 001581,-0.00000275,0.00001212,0.00008991,-0.00000084,-0.00000995,0.006 78666,0.05275053,-0.00288081,-0.00023457,0.00032587,0.00143401,0.00006 091,-0.01638446,0.03675684,0.01964314,-0.29723806,0.00155883,0.0010133 9,-0.00492056,0.00045425,0.00008924,0.00068618,0.00048584,0.00070347,0 .00136787,-0.00006549,0.00024055,0.00029209,-0.00007331,0.00041757,-0. 00025543,0.00019980,-0.00007880,0.00003792,0.00001022,0.00011681,-0.00 009765,0.00010142,-0.00017858,-0.00018747,-0.00018501,-0.00028040,0.00 030097,-0.00004225,0.00005896,0.00000119,0.00002598,0.00000921,-0.0000 3021,-0.00002262,0.00000637,-0.00001500,0.00000211,-0.00002254,-0.0000 4868,-0.00006646,-0.00005906,-0.00000285,-0.03951677,-0.02079366,0.323 33423,0.00051953,-0.00043000,0.00105928,-0.01641820,0.02315893,0.00661 967,-0.09519197,0.09411191,0.03286966,0.00876102,-0.01940155,-0.006185 67,0.00083734,0.00068466,-0.00034452,0.00072102,0.00086080,0.00002327, -0.00236424,-0.00373473,0.00106613,0.00033362,0.00011023,-0.00007463,0 .00000864,-0.00009925,-0.00041122,-0.00011567,-0.00033125,0.00007117,- 0.00001792,0.00016735,0.00038982,0.00022372,0.00033300,-0.00051228,-0. 00008720,-0.00008188,0.00003766,-0.00000768,-0.00000522,0.00000859,-0. 00000812,-0.00002183,0.00001268,0.00000477,0.00001336,-0.00002648,-0.0 0022827,-0.00011322,-0.00002882,-0.00225880,0.00306086,0.00152834,0.10 944860,-0.00030269,0.00053651,-0.00091749,0.00401297,-0.00387807,-0.00 006289,0.09210748,-0.21971733,-0.06313966,0.00982434,-0.02403488,-0.00 745695,-0.00012441,0.00091824,-0.00036091,0.00038557,0.00099420,0.0004 0302,-0.00386929,-0.00299673,0.00123923,-0.00011677,0.00031562,0.00006 874,-0.00011418,0.00003495,0.00026119,0.00005162,0.00020494,0.00001777 ,0.00001045,-0.00008474,-0.00022127,-0.00012439,-0.00036322,0.00036585 ,-0.00005018,0.00006936,-0.00006356,0.00001000,-0.00000187,-0.00000889 ,0.00001543,0.00000805,0.00000071,0.00000607,-0.00000208,0.00000982,0. 00010803,0.00000414,0.00001342,-0.00118024,0.00203946,-0.00037245,-0.1 0010490,0.24329584,-0.00007853,0.00026534,0.00011786,-0.00681900,0.010 84742,0.00203123,0.03304293,-0.06293975,-0.07115664,-0.00267325,0.0065 9741,0.00205419,-0.00023874,-0.00061126,0.00001438,-0.00073368,0.00008 404,0.00048014,0.00054959,0.00143045,0.00075960,0.00009106,0.00001844, 0.00003678,-0.00002961,-0.00003137,-0.00016339,-0.00003624,-0.00006362 ,0.00005453,-0.00003099,0.00005353,0.00002340,0.00005385,0.00010238,0. 00001079,-0.00000395,-0.00003688,0.00002110,-0.00000248,-0.00000492,0. 00000906,0.00000405,-0.00000531,0.00000686,0.00000542,0.00000929,0.000 00256,-0.00006642,-0.00001925,0.00001406,0.01444918,-0.02671698,-0.008 96547,-0.03573010,0.06944342,0.07313841,-0.00306450,0.00697812,0.00675 425,-0.02890450,0.01099807,0.00312309,-0.01750497,0.02567568,0.0089241 9,-0.00006976,0.00010475,0.00022775,0.00020725,0.00042838,-0.00002708, -0.00020578,0.00023337,0.00011280,-0.00154850,0.00031712,0.00025999,-0 .00143812,-0.00129117,0.00076728,0.00061607,0.00009878,0.00000652,-0.0 0013470,-0.00026544,0.00021556,0.00010680,0.00061267,0.00053759,0.0011 3521,0.00085748,-0.00020042,-0.00031926,0.00009475,0.00052775,-0.00010 529,-0.00002057,0.00004564,-0.00003854,-0.00000003,0.00003810,0.000087 50,-0.00000272,0.00016156,-0.00023367,0.00011001,-0.00017163,0.0006898 5,-0.00020314,0.00055178,-0.00497213,-0.00082454,-0.00238909,0.0555062 0,0.00505085,-0.00897386,-0.00857204,0.01050674,-0.04875895,-0.0046811 8,0.01077026,-0.01339648,-0.00468194,-0.00187062,0.00031063,0.00013331 ,-0.00032251,0.00045955,0.00019736,-0.00007150,-0.00006594,0.00008010, 0.00034948,0.00145994,0.00014714,0.00217005,0.00153503,-0.00164088,-0. 00109614,0.00020188,-0.00006992,0.00014621,0.00031936,-0.00016349,-0.0 0045136,0.00004159,-0.00082488,-0.00201795,-0.00135006,0.00237834,0.00 069859,0.00095223,0.00004163,0.00013423,0.00002087,-0.00012041,0.00022 817,0.00005559,-0.00002848,-0.00009019,-0.00001473,-0.00025022,0.00061 539,0.00026221,0.00027425,-0.00038089,0.00032148,0.00000972,0.00239069 ,0.00186180,0.00151433,-0.04563190,0.08320040,0.01170255,-0.02082462,- 0.01125524,0.00538875,-0.00745667,-0.02483574,0.00035102,0.00078638,0. 00098735,-0.00002734,-0.00008711,0.00033442,-0.00006507,0.00008317,0.0 0010206,-0.00018388,-0.00000055,0.00015784,0.00026451,0.00029882,-0.00 010856,0.00253798,0.00228251,-0.00171063,-0.00127584,0.00010081,-0.001 19456,-0.00015870,-0.00080693,-0.00048465,-0.00008470,-0.00054511,0.00 069583,0.00121179,-0.00119976,-0.00157606,0.00041572,-0.00042436,-0.00 119641,0.00014273,0.00006584,0.00000231,0.00004751,-0.00002353,-0.0000 6333,-0.00019225,-0.00000474,-0.00033564,0.00042736,-0.00017448,0.0001 8037,-0.00029092,0.00044306,0.00123848,-0.00093627,0.00047685,0.000953 63,-0.01990194,0.02841680,0.03782514,0.00187692,0.00031805,-0.00223727 ,-0.11516927,-0.11550496,0.04537227,-0.01775343,-0.02534929,0.00772049 ,-0.00366081,0.00267064,-0.00388729,-0.00116234,-0.00147092,0.00027612 ,0.00016999,0.00022909,0.00014827,0.00012342,-0.00003036,-0.00008247,0 .00024436,-0.00024786,-0.00071245,0.00003390,0.00029696,0.00023115,0.0 0017523,0.00035095,-0.00009450,-0.00002661,-0.00028877,-0.00053784,0.0 0080598,-0.00027354,0.00013880,-0.00013028,0.00002594,0.00003708,-0.00 012608,0.00004425,-0.00000310,-0.00001352,0.00002987,-0.00000721,-0.00 004792,-0.00000385,0.00004983,0.00016472,0.00034218,0.00015590,0.00111 493,0.00017418,-0.00025668,0.00081194,0.00027963,0.00063599,0.00019082 ,0.01887239,0.00062697,0.13237803,-0.00182292,-0.00061083,0.00174007,- 0.12042726,-0.21724379,0.07667604,0.00081678,0.00189929,0.00072394,-0. 00029074,0.00113476,0.00010593,0.00004335,-0.00004494,0.00017742,0.000 00227,-0.00000704,-0.00002478,0.00036593,0.00024587,-0.00002600,0.0006 7906,0.00041680,-0.00320516,0.00056052,-0.00003983,0.00047040,0.000067 16,0.00025199,-0.00016138,0.00011437,-0.00008802,-0.00018112,-0.000554 78,0.00094570,0.00002874,0.00006926,0.00006641,-0.00015031,0.00004128, 0.00000472,0.00002479,-0.00011507,0.00006905,-0.00002023,-0.00002385,- 0.00000241,-0.00000551,-0.00033994,0.00073134,-0.00006866,0.00011677,- 0.00002405,-0.00034926,-0.00056796,0.00079579,0.00006330,0.00173035,-0 .01844253,-0.00140639,0.11953542,0.22994172,0.01546074,0.02716736,-0.0 1428167,0.04317928,0.07166446,-0.07615434,-0.00937364,-0.01219945,0.00 463908,-0.00266719,0.00091420,-0.00092998,-0.00063200,-0.00056764,0.00 017997,-0.00018363,-0.00002555,0.00004721,0.00028484,0.00013770,-0.000 09645,0.00012221,0.00253809,0.00066234,-0.00014110,-0.00022016,-0.0001 4120,0.00006452,-0.00026431,0.00007786,-0.00022208,0.00167862,-0.00013 510,0.00019380,-0.00237711,-0.00555470,0.00015776,-0.00006885,0.000177 87,-0.00002323,-0.00000899,-0.00049495,-0.00000227,-0.00010401,0.00001 001,-0.00000268,-0.00000918,-0.00000786,-0.00007406,-0.00125747,0.0000 0174,0.00043274,-0.00073036,0.00056107,0.00056371,0.00030404,0.0005569 4,0.00043633,-0.01215954,0.00028336,-0.04757404,-0.07441182,0.09059880 \\-0.00002588,0.00001805,0.00000931,0.00004935,-0.00003257,-0.00003524 ,-0.00002427,0.00001522,0.00002512,-0.00000276,-0.00000841,-0.00001404 ,-0.00000189,0.00000387,0.00000868,-0.00000420,-0.00000083,-0.00000756 ,0.00000382,-0.00000147,0.00000079,0.00001019,-0.00000282,0.00000412,- 0.00000114,-0.00000068,-0.00000142,-0.00000292,-0.00000008,-0.00000072 ,0.00000429,-0.00000245,0.00000466,0.00000471,-0.00000167,-0.00000689, 0.00000951,-0.00000217,0.00000201,0.00000238,0.00000039,0.00000003,0.0 0000149,0.00000012,-0.00000051,-0.00000141,0.00000133,0.00000051,-0.00 000148,0.00000007,0.00000035,-0.00000279,-0.00001079,-0.00000445,0.000 00471,-0.00000111,-0.00000139,-0.00001050,0.00002122,0.00001794,-0.000 01122,0.00000478,-0.00000131\\\@ 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 21 minutes 6.4 seconds. Elapsed time: 0 days 0 hours 5 minutes 6.2 seconds. File lengths (MBytes): RWF= 266 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 10 20:58:40 2025.