Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/510048/Gau-26263.inp" -scrdir="/scratch/webmo-13362/510048/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26264. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 26-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------- C7H13Br 1-bromo-1-methylcyclohexane conformer 2 ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 C 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 H 9 B10 5 A9 6 D8 0 H 9 B11 5 A10 6 D9 0 Br 5 B12 6 A11 1 D10 0 H 4 B13 3 A12 2 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 2 A14 1 D13 0 H 3 B16 2 A15 1 D14 0 H 2 B17 1 A16 6 D15 0 H 2 B18 1 A17 6 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.53535 B2 1.53535 B3 1.53665 B4 1.54271 B5 1.53665 B6 1.11617 B7 1.11615 B8 1.54147 B9 1.11418 B10 1.11164 B11 1.11418 B12 1.98777 B13 1.11615 B14 1.11617 B15 1.11308 B16 1.11776 B17 1.11617 B18 1.11664 B19 1.11308 B20 1.11776 A1 111.02307 A2 110.90629 A3 112.64726 A4 110.90629 A5 109.47729 A6 107.58397 A7 111.63767 A8 111.67121 A9 112.53287 A10 111.67121 A11 108.48471 A12 107.58397 A13 109.47729 A14 109.79288 A15 109.48172 A16 109.37105 A17 109.98085 A18 109.79288 A19 109.48172 D1 55.80991 D2 -55.7795 D3 -55.80991 D4 178.93634 D5 -65.20819 D6 70.0775 D7 178.73944 D8 -61.53941 D9 58.18174 D10 -172.4411 D11 65.20819 D12 -178.93634 D13 -66.53154 D14 176.98603 D15 64.97284 D16 -177.76521 D17 66.53154 D18 -176.98603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5353 estimate D2E/DX2 ! ! R2 R(1,6) 1.5367 estimate D2E/DX2 ! ! R3 R(1,20) 1.1131 estimate D2E/DX2 ! ! R4 R(1,21) 1.1178 estimate D2E/DX2 ! ! R5 R(2,3) 1.5353 estimate D2E/DX2 ! ! R6 R(2,18) 1.1162 estimate D2E/DX2 ! ! R7 R(2,19) 1.1166 estimate D2E/DX2 ! ! R8 R(3,4) 1.5367 estimate D2E/DX2 ! ! R9 R(3,16) 1.1131 estimate D2E/DX2 ! ! R10 R(3,17) 1.1178 estimate D2E/DX2 ! ! R11 R(4,5) 1.5427 estimate D2E/DX2 ! ! R12 R(4,14) 1.1161 estimate D2E/DX2 ! ! R13 R(4,15) 1.1162 estimate D2E/DX2 ! ! R14 R(5,6) 1.5427 estimate D2E/DX2 ! ! R15 R(5,9) 1.5415 estimate D2E/DX2 ! ! R16 R(5,13) 1.9878 estimate D2E/DX2 ! ! R17 R(6,7) 1.1162 estimate D2E/DX2 ! ! R18 R(6,8) 1.1161 estimate D2E/DX2 ! ! R19 R(9,10) 1.1142 estimate D2E/DX2 ! ! R20 R(9,11) 1.1116 estimate D2E/DX2 ! ! R21 R(9,12) 1.1142 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.9063 estimate D2E/DX2 ! ! A2 A(2,1,20) 109.7929 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.4817 estimate D2E/DX2 ! ! A4 A(6,1,20) 110.4499 estimate D2E/DX2 ! ! A5 A(6,1,21) 109.6878 estimate D2E/DX2 ! ! A6 A(20,1,21) 106.417 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.0231 estimate D2E/DX2 ! ! A8 A(1,2,18) 109.3711 estimate D2E/DX2 ! ! A9 A(1,2,19) 109.9808 estimate D2E/DX2 ! ! A10 A(3,2,18) 109.3711 estimate D2E/DX2 ! ! A11 A(3,2,19) 109.9808 estimate D2E/DX2 ! ! A12 A(18,2,19) 107.0244 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.9063 estimate D2E/DX2 ! ! A14 A(2,3,16) 109.7929 estimate D2E/DX2 ! ! A15 A(2,3,17) 109.4817 estimate D2E/DX2 ! ! A16 A(4,3,16) 110.4499 estimate D2E/DX2 ! ! A17 A(4,3,17) 109.6878 estimate D2E/DX2 ! ! A18 A(16,3,17) 106.417 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.6473 estimate D2E/DX2 ! ! A20 A(3,4,14) 107.584 estimate D2E/DX2 ! ! A21 A(3,4,15) 109.4773 estimate D2E/DX2 ! ! A22 A(5,4,14) 109.6715 estimate D2E/DX2 ! ! A23 A(5,4,15) 110.3335 estimate D2E/DX2 ! ! A24 A(14,4,15) 106.9301 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.6101 estimate D2E/DX2 ! ! A26 A(4,5,9) 111.6377 estimate D2E/DX2 ! ! A27 A(4,5,13) 108.4847 estimate D2E/DX2 ! ! A28 A(6,5,9) 111.6377 estimate D2E/DX2 ! ! A29 A(6,5,13) 108.4847 estimate D2E/DX2 ! ! A30 A(9,5,13) 106.8523 estimate D2E/DX2 ! ! A31 A(1,6,5) 112.6473 estimate D2E/DX2 ! ! A32 A(1,6,7) 109.4773 estimate D2E/DX2 ! ! A33 A(1,6,8) 107.584 estimate D2E/DX2 ! ! A34 A(5,6,7) 110.3335 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.6715 estimate D2E/DX2 ! ! A36 A(7,6,8) 106.9301 estimate D2E/DX2 ! ! A37 A(5,9,10) 111.6712 estimate D2E/DX2 ! ! A38 A(5,9,11) 112.5329 estimate D2E/DX2 ! ! A39 A(5,9,12) 111.6712 estimate D2E/DX2 ! ! A40 A(10,9,11) 106.5021 estimate D2E/DX2 ! ! A41 A(10,9,12) 107.6203 estimate D2E/DX2 ! ! A42 A(11,9,12) 106.5021 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.8099 estimate D2E/DX2 ! ! D2 D(6,1,2,18) 64.9728 estimate D2E/DX2 ! ! D3 D(6,1,2,19) -177.7652 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 66.5315 estimate D2E/DX2 ! ! D5 D(20,1,2,18) -172.6857 estimate D2E/DX2 ! ! D6 D(20,1,2,19) -55.4238 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -176.986 estimate D2E/DX2 ! ! D8 D(21,1,2,18) -56.2033 estimate D2E/DX2 ! ! D9 D(21,1,2,19) 61.0587 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.7795 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 178.9363 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -65.2082 estimate D2E/DX2 ! ! D13 D(20,1,6,5) -66.179 estimate D2E/DX2 ! ! D14 D(20,1,6,7) 56.9779 estimate D2E/DX2 ! ! D15 D(20,1,6,8) 172.8333 estimate D2E/DX2 ! ! D16 D(21,1,6,5) 176.8342 estimate D2E/DX2 ! ! D17 D(21,1,6,7) -60.009 estimate D2E/DX2 ! ! D18 D(21,1,6,8) 55.8465 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 55.8099 estimate D2E/DX2 ! ! D20 D(1,2,3,16) -66.5315 estimate D2E/DX2 ! ! D21 D(1,2,3,17) 176.986 estimate D2E/DX2 ! ! D22 D(18,2,3,4) -64.9728 estimate D2E/DX2 ! ! D23 D(18,2,3,16) 172.6857 estimate D2E/DX2 ! ! D24 D(18,2,3,17) 56.2033 estimate D2E/DX2 ! ! D25 D(19,2,3,4) 177.7652 estimate D2E/DX2 ! ! D26 D(19,2,3,16) 55.4238 estimate D2E/DX2 ! ! D27 D(19,2,3,17) -61.0587 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -55.7795 estimate D2E/DX2 ! ! D29 D(2,3,4,14) 65.2082 estimate D2E/DX2 ! ! D30 D(2,3,4,15) -178.9363 estimate D2E/DX2 ! ! D31 D(16,3,4,5) 66.179 estimate D2E/DX2 ! ! D32 D(16,3,4,14) -172.8333 estimate D2E/DX2 ! ! D33 D(16,3,4,15) -56.9779 estimate D2E/DX2 ! ! D34 D(17,3,4,5) -176.8342 estimate D2E/DX2 ! ! D35 D(17,3,4,14) -55.8465 estimate D2E/DX2 ! ! D36 D(17,3,4,15) 60.009 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 54.1477 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -70.0775 estimate D2E/DX2 ! ! D39 D(3,4,5,13) 172.4411 estimate D2E/DX2 ! ! D40 D(14,4,5,6) -65.64 estimate D2E/DX2 ! ! D41 D(14,4,5,9) 170.1348 estimate D2E/DX2 ! ! D42 D(14,4,5,13) 52.6534 estimate D2E/DX2 ! ! D43 D(15,4,5,6) 176.8256 estimate D2E/DX2 ! ! D44 D(15,4,5,9) 52.6004 estimate D2E/DX2 ! ! D45 D(15,4,5,13) -64.881 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -54.1477 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -176.8256 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 65.64 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 70.0775 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -52.6004 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -170.1348 estimate D2E/DX2 ! ! D52 D(13,5,6,1) -172.4411 estimate D2E/DX2 ! ! D53 D(13,5,6,7) 64.881 estimate D2E/DX2 ! ! D54 D(13,5,6,8) -52.6534 estimate D2E/DX2 ! ! D55 D(4,5,9,10) -58.1817 estimate D2E/DX2 ! ! D56 D(4,5,9,11) 61.5394 estimate D2E/DX2 ! ! D57 D(4,5,9,12) -178.7394 estimate D2E/DX2 ! ! D58 D(6,5,9,10) 178.7394 estimate D2E/DX2 ! ! D59 D(6,5,9,11) -61.5394 estimate D2E/DX2 ! ! D60 D(6,5,9,12) 58.1817 estimate D2E/DX2 ! ! D61 D(13,5,9,10) 60.2789 estimate D2E/DX2 ! ! D62 D(13,5,9,11) -180.0 estimate D2E/DX2 ! ! D63 D(13,5,9,12) -60.2789 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 126 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.535346 3 6 0 1.433147 0.000000 2.086142 4 6 0 2.234371 1.187403 1.529891 5 6 0 2.252864 1.221205 -0.012337 6 6 0 0.806658 1.187403 -0.548340 7 1 0 0.807211 1.153455 -1.663989 8 1 0 0.274130 2.122448 -0.251879 9 6 0 3.102247 0.074825 -0.595850 10 1 0 4.152805 0.112019 -0.226604 11 1 0 2.707584 -0.928408 -0.324723 12 1 0 3.134460 0.112019 -1.708943 13 35 0 3.101468 2.921566 -0.595315 14 1 0 1.766603 2.122448 1.920619 15 1 0 3.275956 1.153455 1.929608 16 1 0 1.934599 -0.960686 1.832030 17 1 0 1.403604 0.055407 3.202138 18 1 0 -0.538902 0.904636 1.905564 19 1 0 -0.555418 -0.890399 1.916909 20 1 0 0.417090 -0.960686 -0.376912 21 1 0 -1.052310 0.055407 -0.372780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535346 0.000000 3 C 2.530988 1.535346 0.000000 4 C 2.956841 2.530291 1.536652 0.000000 5 C 2.562594 2.993670 2.562594 1.542710 0.000000 6 C 1.536652 2.530291 2.956841 2.521391 1.542710 7 H 2.179657 3.495395 3.973126 3.498401 2.196009 8 H 2.154850 2.788209 3.363696 2.809192 2.187466 9 C 3.159838 3.764510 3.159838 2.551434 1.541469 10 H 4.160491 4.512516 3.571817 2.814625 2.210426 11 H 2.880694 3.413621 2.880694 2.853100 2.219278 12 H 3.571817 4.512516 4.160491 3.529400 2.210426 13 Br 4.302214 4.763860 4.302214 2.876748 1.987767 14 H 3.363696 2.788209 2.154850 1.116147 2.187466 15 H 3.973126 3.495395 2.179657 1.116165 2.196009 16 H 2.832300 2.180278 1.113079 2.189849 2.874654 17 H 3.496693 2.179764 1.117762 2.183575 3.523234 18 H 2.177144 1.116174 2.177144 2.812851 3.401840 19 H 2.185370 1.116643 2.185370 3.499995 4.008405 20 H 1.113079 2.180278 2.832300 3.398926 2.874654 21 H 1.117762 2.179764 3.496693 3.962808 3.523234 6 7 8 9 10 6 C 0.000000 7 H 1.116165 0.000000 8 H 1.116147 1.793649 0.000000 9 C 2.551434 2.751646 3.508464 0.000000 10 H 3.529400 3.787303 4.368819 1.114180 0.000000 11 H 2.853100 3.120770 3.903169 1.111641 1.783474 12 H 2.814625 2.550039 3.787658 1.114180 1.798432 13 Br 2.876748 3.087377 2.958103 2.846741 3.022386 14 H 2.809192 3.835204 2.635758 3.508464 3.787658 15 H 3.498401 4.359889 3.835204 2.751646 2.550039 16 H 3.398926 4.238248 4.074991 2.886224 3.210780 17 H 3.962808 5.024001 4.180743 4.160587 4.395177 18 H 2.812851 3.823040 2.607422 4.494845 5.214067 19 H 3.499995 4.342456 3.803820 4.541380 5.269426 20 H 2.189849 2.505665 3.088979 2.886224 3.889583 21 H 2.183575 2.516097 2.459008 4.160587 5.207475 11 12 13 14 15 11 H 0.000000 12 H 1.783474 0.000000 13 Br 3.879519 3.022386 0.000000 14 H 3.903169 4.368819 2.958103 0.000000 15 H 3.120770 3.787303 3.087377 1.793649 0.000000 16 H 2.291316 3.889583 4.724983 3.088979 2.505665 17 H 3.886773 5.207475 5.051560 2.459008 2.516097 18 H 4.344411 5.214067 4.855377 2.607422 3.823040 19 H 3.958982 5.269426 5.849373 3.803820 4.342456 20 H 2.291316 3.210780 4.724983 4.074991 4.238248 21 H 3.886773 4.395177 5.051560 4.180743 5.024001 16 17 18 19 20 16 H 0.000000 17 H 1.786504 0.000000 18 H 3.098878 2.485081 0.000000 19 H 2.492454 2.526684 1.795148 0.000000 20 H 2.679974 3.849059 3.098878 2.492454 0.000000 21 H 3.849059 4.337229 2.485081 2.526684 1.786504 21 21 H 0.000000 Stoichiometry C7H13Br Framework group CS[SG(C3H3Br),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352868 2.135146 1.265494 2 6 0 -1.024655 2.686974 -0.000000 3 6 0 -0.352868 2.135146 -1.265494 4 6 0 -0.352868 0.598501 -1.260695 5 6 0 0.312253 0.008404 0.000000 6 6 0 -0.352868 0.598501 1.260695 7 1 0 0.157182 0.223462 2.179945 8 1 0 -1.415268 0.261129 1.317879 9 6 0 1.836204 0.240136 0.000000 10 1 0 2.320145 -0.205521 -0.899216 11 1 0 2.103002 1.319286 0.000000 12 1 0 2.320145 -0.205521 0.899216 13 35 0 0.028529 -1.959010 0.000000 14 1 0 -1.415268 0.261129 -1.317879 15 1 0 0.157182 0.223462 -2.179945 16 1 0 0.687485 2.523811 -1.339987 17 1 0 -0.895155 2.508895 -2.168615 18 1 0 -2.104086 2.402944 -0.000000 19 1 0 -0.980186 3.802731 -0.000000 20 1 0 0.687485 2.523811 1.339987 21 1 0 -0.895155 2.508895 2.168615 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7569435 0.7937298 0.7632068 Standard basis: 6-31G(d) (6D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 629.8885369090 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.42D-04 NBF= 101 60 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 101 60 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=127805846. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2846.30087346 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.88568 -61.84751 -56.36803 -56.36416 -56.36415 Alpha occ. eigenvalues -- -10.25156 -10.19387 -10.19386 -10.19173 -10.19173 Alpha occ. eigenvalues -- -10.19133 -10.18931 -8.55816 -6.51125 -6.49940 Alpha occ. eigenvalues -- -6.49938 -2.62700 -2.62367 -2.62365 -2.61420 Alpha occ. eigenvalues -- -2.61420 -0.85351 -0.78590 -0.74697 -0.71664 Alpha occ. eigenvalues -- -0.68526 -0.61381 -0.58815 -0.53249 -0.47900 Alpha occ. eigenvalues -- -0.45727 -0.44690 -0.43270 -0.41132 -0.40848 Alpha occ. eigenvalues -- -0.38313 -0.37030 -0.35970 -0.35116 -0.34333 Alpha occ. eigenvalues -- -0.32115 -0.30843 -0.30628 -0.26278 -0.26240 Alpha virt. eigenvalues -- 0.00409 0.07356 0.10432 0.12250 0.12272 Alpha virt. eigenvalues -- 0.13294 0.13735 0.15547 0.16404 0.16720 Alpha virt. eigenvalues -- 0.17339 0.17590 0.19142 0.20308 0.21417 Alpha virt. eigenvalues -- 0.22250 0.23583 0.24459 0.25090 0.27261 Alpha virt. eigenvalues -- 0.27627 0.31529 0.43686 0.44129 0.45961 Alpha virt. eigenvalues -- 0.47401 0.47832 0.51354 0.51713 0.51921 Alpha virt. eigenvalues -- 0.52338 0.54373 0.56977 0.58079 0.60559 Alpha virt. eigenvalues -- 0.63404 0.63996 0.64802 0.67401 0.69653 Alpha virt. eigenvalues -- 0.72703 0.73695 0.76436 0.77326 0.80758 Alpha virt. eigenvalues -- 0.82733 0.83209 0.85283 0.85981 0.87032 Alpha virt. eigenvalues -- 0.88547 0.88741 0.89497 0.92668 0.93011 Alpha virt. eigenvalues -- 0.93107 0.93814 0.95701 0.97209 0.97611 Alpha virt. eigenvalues -- 1.00086 1.07283 1.13904 1.16186 1.21001 Alpha virt. eigenvalues -- 1.30026 1.36801 1.39394 1.39957 1.52872 Alpha virt. eigenvalues -- 1.57272 1.57993 1.60090 1.66954 1.67159 Alpha virt. eigenvalues -- 1.71901 1.75373 1.80733 1.84438 1.88229 Alpha virt. eigenvalues -- 1.89503 1.90056 1.93818 1.98679 1.98991 Alpha virt. eigenvalues -- 2.00641 2.01787 2.07357 2.10294 2.11112 Alpha virt. eigenvalues -- 2.13461 2.23914 2.26166 2.29247 2.31563 Alpha virt. eigenvalues -- 2.35199 2.36015 2.37856 2.39247 2.45271 Alpha virt. eigenvalues -- 2.52519 2.63183 2.63885 2.68183 2.70662 Alpha virt. eigenvalues -- 2.72744 2.77249 4.09468 4.20751 4.24341 Alpha virt. eigenvalues -- 4.35917 4.54349 4.55151 4.62973 8.67157 Alpha virt. eigenvalues -- 73.57825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.045898 0.377067 -0.047497 -0.013706 -0.031156 0.345019 2 C 0.377067 5.008471 0.377067 -0.044117 -0.013488 -0.044117 3 C -0.047497 0.377067 5.045898 0.345019 -0.031156 -0.013706 4 C -0.013706 -0.044117 0.345019 5.106226 0.366366 -0.051913 5 C -0.031156 -0.013488 -0.031156 0.366366 4.893264 0.366366 6 C 0.345019 -0.044117 -0.013706 -0.051913 0.366366 5.106226 7 H -0.033300 0.004717 0.000002 0.005269 -0.033738 0.364660 8 H -0.040271 -0.004636 -0.000435 -0.004789 -0.036078 0.367948 9 C -0.003675 -0.001232 -0.003675 -0.059071 0.356673 -0.059071 10 H 0.000005 0.000033 -0.000079 -0.004007 -0.028551 0.004829 11 H 0.001233 -0.000437 0.001233 -0.004126 -0.026621 -0.004126 12 H -0.000079 0.000033 0.000005 0.004829 -0.028551 -0.004007 13 Br 0.004670 -0.000030 0.004670 -0.055807 0.269026 -0.055807 14 H -0.000435 -0.004636 -0.040271 0.367948 -0.036078 -0.004789 15 H 0.000002 0.004717 -0.033300 0.364660 -0.033738 0.005269 16 H -0.004365 -0.039582 0.369944 -0.038320 -0.006748 -0.000372 17 H 0.004809 -0.032829 0.367470 -0.029261 0.004114 0.000053 18 H -0.041242 0.371354 -0.041242 -0.003713 -0.001281 -0.003713 19 H -0.032529 0.365874 -0.032529 0.004628 0.000295 0.004628 20 H 0.369944 -0.039582 -0.004365 -0.000372 -0.006748 -0.038320 21 H 0.367470 -0.032829 0.004809 0.000053 0.004114 -0.029261 7 8 9 10 11 12 1 C -0.033300 -0.040271 -0.003675 0.000005 0.001233 -0.000079 2 C 0.004717 -0.004636 -0.001232 0.000033 -0.000437 0.000033 3 C 0.000002 -0.000435 -0.003675 -0.000079 0.001233 0.000005 4 C 0.005269 -0.004789 -0.059071 -0.004007 -0.004126 0.004829 5 C -0.033738 -0.036078 0.356673 -0.028551 -0.026621 -0.028551 6 C 0.364660 0.367948 -0.059071 0.004829 -0.004126 -0.004007 7 H 0.589360 -0.031737 -0.006528 -0.000020 -0.000033 0.004486 8 H -0.031737 0.588748 0.005700 -0.000141 -0.000059 -0.000013 9 C -0.006528 0.005700 5.188898 0.367225 0.352911 0.367225 10 H -0.000020 -0.000141 0.367225 0.554214 -0.029814 -0.026929 11 H -0.000033 -0.000059 0.352911 -0.029814 0.576624 -0.029814 12 H 0.004486 -0.000013 0.367225 -0.026929 -0.029814 0.554214 13 Br -0.000050 -0.001135 -0.061276 -0.001206 0.005053 -0.001206 14 H -0.000082 0.003980 0.005700 -0.000013 -0.000059 -0.000141 15 H -0.000147 -0.000082 -0.006528 0.004486 -0.000033 -0.000020 16 H -0.000021 0.000105 0.002662 0.000271 0.003291 -0.000085 17 H 0.000012 -0.000046 0.000004 -0.000027 -0.000011 0.000002 18 H -0.000034 0.005199 0.000091 0.000001 0.000002 0.000001 19 H -0.000154 -0.000012 -0.000013 -0.000001 -0.000021 -0.000001 20 H -0.003614 0.005476 0.002662 -0.000085 0.003291 0.000271 21 H -0.002706 -0.004827 0.000004 0.000002 -0.000011 -0.000027 13 14 15 16 17 18 1 C 0.004670 -0.000435 0.000002 -0.004365 0.004809 -0.041242 2 C -0.000030 -0.004636 0.004717 -0.039582 -0.032829 0.371354 3 C 0.004670 -0.040271 -0.033300 0.369944 0.367470 -0.041242 4 C -0.055807 0.367948 0.364660 -0.038320 -0.029261 -0.003713 5 C 0.269026 -0.036078 -0.033738 -0.006748 0.004114 -0.001281 6 C -0.055807 -0.004789 0.005269 -0.000372 0.000053 -0.003713 7 H -0.000050 -0.000082 -0.000147 -0.000021 0.000012 -0.000034 8 H -0.001135 0.003980 -0.000082 0.000105 -0.000046 0.005199 9 C -0.061276 0.005700 -0.006528 0.002662 0.000004 0.000091 10 H -0.001206 -0.000013 0.004486 0.000271 -0.000027 0.000001 11 H 0.005053 -0.000059 -0.000033 0.003291 -0.000011 0.000002 12 H -0.001206 -0.000141 -0.000020 -0.000085 0.000002 0.000001 13 Br 35.059051 -0.001135 -0.000050 -0.000055 -0.000122 -0.000088 14 H -0.001135 0.588748 -0.031737 0.005476 -0.004827 0.005199 15 H -0.000050 -0.031737 0.589360 -0.003614 -0.002706 -0.000034 16 H -0.000055 0.005476 -0.003614 0.606629 -0.034440 0.005527 17 H -0.000122 -0.004827 -0.002706 -0.034440 0.596980 -0.004466 18 H -0.000088 0.005199 -0.000034 0.005527 -0.004466 0.611065 19 H 0.000008 -0.000012 -0.000154 -0.003990 -0.002253 -0.034194 20 H -0.000055 0.000105 -0.000021 0.003478 -0.000034 0.005527 21 H -0.000122 -0.000046 0.000012 -0.000034 -0.000162 -0.004466 19 20 21 1 C -0.032529 0.369944 0.367470 2 C 0.365874 -0.039582 -0.032829 3 C -0.032529 -0.004365 0.004809 4 C 0.004628 -0.000372 0.000053 5 C 0.000295 -0.006748 0.004114 6 C 0.004628 -0.038320 -0.029261 7 H -0.000154 -0.003614 -0.002706 8 H -0.000012 0.005476 -0.004827 9 C -0.000013 0.002662 0.000004 10 H -0.000001 -0.000085 0.000002 11 H -0.000021 0.003291 -0.000011 12 H -0.000001 0.000271 -0.000027 13 Br 0.000008 -0.000055 -0.000122 14 H -0.000012 0.000105 -0.000046 15 H -0.000154 -0.000021 0.000012 16 H -0.003990 0.003478 -0.000034 17 H -0.002253 -0.000034 -0.000162 18 H -0.034194 0.005527 -0.004466 19 H 0.605373 -0.003990 -0.002253 20 H -0.003990 0.606629 -0.034440 21 H -0.002253 -0.034440 0.596980 Mulliken charges: 1 1 C -0.267860 2 C -0.251820 3 C -0.267860 4 C -0.255796 5 C 0.053716 6 C -0.255796 7 H 0.143659 8 H 0.147106 9 C -0.448689 10 H 0.159806 11 H 0.151524 12 H 0.159806 13 Br -0.164332 14 H 0.147106 15 H 0.143659 16 H 0.134241 17 H 0.137741 18 H 0.130505 19 H 0.131303 20 H 0.134241 21 H 0.137741 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004122 2 C 0.009988 3 C 0.004122 4 C 0.034969 5 C 0.053716 6 C 0.034969 9 C 0.022446 13 Br -0.164332 Electronic spatial extent (au): = 1598.2631 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2081 Y= 2.4311 Z= -0.0000 Tot= 2.4400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3967 YY= -65.6880 ZZ= -62.8494 XY= 0.0495 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2480 YY= -2.0433 ZZ= 0.7953 XY= 0.0495 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2504 YYY= -59.6950 ZZZ= 0.0000 XYY= -0.4730 XXY= -19.0994 XXZ= 0.0000 XZZ= 0.4104 YZZ= -19.0326 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -343.0032 YYYY= -1204.0116 ZZZZ= -383.1250 XXXY= 87.5512 XXXZ= -0.0000 YYYX= 93.4672 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -264.4879 XXZZ= -119.1170 YYZZ= -271.9723 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 25.0032 N-N= 6.298885369090D+02 E-N=-8.027925088036D+03 KE= 2.827485549125D+03 Symmetry A' KE= 2.367577681108D+03 Symmetry A" KE= 4.599078680172D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.008588164 -0.007319696 -0.002158596 2 6 -0.008488323 -0.006272799 0.005831347 3 6 -0.001066038 -0.007319696 0.008790885 4 6 0.009107800 0.010356952 0.011316997 5 6 -0.006246789 -0.018705004 0.004291448 6 6 -0.007296327 0.010356952 -0.012561451 7 1 0.001636789 0.002475909 0.011876672 8 1 0.007945322 -0.007918083 -0.003728160 9 6 0.010679968 -0.006305927 -0.007336974 10 1 -0.011549381 0.001872169 -0.003693669 11 1 0.000843442 0.010554698 -0.000579432 12 1 -0.000695464 0.001872169 0.012105689 13 35 0.001797592 0.004810552 -0.001234918 14 1 0.006330334 -0.007918083 -0.006078996 15 1 -0.010498926 0.002475909 -0.005788520 16 1 -0.004382860 0.007655591 0.002602859 17 1 0.002528019 -0.000036301 -0.012424548 18 1 0.004621844 -0.008338298 -0.003175136 19 1 0.004818657 0.010083697 -0.003310344 20 1 -0.004001926 0.007655591 0.003157361 21 1 0.012504432 -0.000036301 0.002097484 ------------------------------------------------------------------- Cartesian Forces: Max 0.018705004 RMS 0.007356116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012473522 RMS 0.003886488 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00446 0.00460 0.00563 0.01809 Eigenvalues --- 0.02010 0.03561 0.03849 0.04138 0.04611 Eigenvalues --- 0.04712 0.04761 0.05235 0.05276 0.05373 Eigenvalues --- 0.05414 0.05812 0.06112 0.06402 0.06773 Eigenvalues --- 0.08025 0.08026 0.08027 0.08268 0.08269 Eigenvalues --- 0.08597 0.08827 0.12005 0.12114 0.14330 Eigenvalues --- 0.14556 0.15552 0.16000 0.16000 0.16000 Eigenvalues --- 0.18004 0.21115 0.27058 0.27167 0.27581 Eigenvalues --- 0.28389 0.28661 0.28671 0.28818 0.31792 Eigenvalues --- 0.31792 0.31907 0.31955 0.31956 0.31956 Eigenvalues --- 0.31958 0.31958 0.32161 0.32161 0.32276 Eigenvalues --- 0.32276 0.32427 RFO step: Lambda=-7.37702605D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02218664 RMS(Int)= 0.00044711 Iteration 2 RMS(Cart)= 0.00054547 RMS(Int)= 0.00015384 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00015384 ClnCor: largest displacement from symmetrization is 2.42D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90138 -0.00026 0.00000 0.00165 0.00154 2.90292 R2 2.90385 0.00230 0.00000 0.00777 0.00777 2.91163 R3 2.10341 -0.00918 0.00000 -0.02780 -0.02780 2.07562 R4 2.11226 -0.01247 0.00000 -0.03835 -0.03835 2.07392 R5 2.90138 -0.00026 0.00000 0.00165 0.00154 2.90292 R6 2.10926 -0.01004 0.00000 -0.03072 -0.03072 2.07854 R7 2.11015 -0.01157 0.00000 -0.03544 -0.03544 2.07471 R8 2.90385 0.00230 0.00000 0.00777 0.00777 2.91163 R9 2.10341 -0.00918 0.00000 -0.02780 -0.02780 2.07562 R10 2.11226 -0.01247 0.00000 -0.03835 -0.03835 2.07392 R11 2.91530 -0.00207 0.00000 -0.00969 -0.00958 2.90572 R12 2.10921 -0.01141 0.00000 -0.03491 -0.03491 2.07430 R13 2.10925 -0.01195 0.00000 -0.03654 -0.03654 2.07271 R14 2.91530 -0.00207 0.00000 -0.00969 -0.00958 2.90572 R15 2.91295 -0.00653 0.00000 -0.02242 -0.02242 2.89054 R16 3.75634 0.00524 0.00000 0.03429 0.03429 3.79063 R17 2.10925 -0.01195 0.00000 -0.03654 -0.03654 2.07271 R18 2.10921 -0.01141 0.00000 -0.03491 -0.03491 2.07430 R19 2.10550 -0.01205 0.00000 -0.03663 -0.03663 2.06886 R20 2.10070 -0.00997 0.00000 -0.03005 -0.03005 2.07065 R21 2.10550 -0.01205 0.00000 -0.03663 -0.03663 2.06886 A1 1.93568 0.00071 0.00000 0.00917 0.00905 1.94473 A2 1.91625 -0.00057 0.00000 -0.00504 -0.00494 1.91131 A3 1.91082 0.00138 0.00000 0.01593 0.01597 1.92678 A4 1.92771 0.00013 0.00000 -0.00070 -0.00072 1.92700 A5 1.91441 -0.00152 0.00000 -0.01387 -0.01392 1.90050 A6 1.85733 -0.00017 0.00000 -0.00597 -0.00603 1.85130 A7 1.93772 -0.00042 0.00000 0.00475 0.00460 1.94232 A8 1.90889 -0.00032 0.00000 -0.00823 -0.00823 1.90066 A9 1.91953 0.00079 0.00000 0.00985 0.00979 1.92931 A10 1.90889 -0.00032 0.00000 -0.00823 -0.00823 1.90066 A11 1.91953 0.00079 0.00000 0.00985 0.00979 1.92931 A12 1.86793 -0.00055 0.00000 -0.00872 -0.00867 1.85926 A13 1.93568 0.00071 0.00000 0.00917 0.00905 1.94473 A14 1.91625 -0.00057 0.00000 -0.00504 -0.00494 1.91131 A15 1.91082 0.00138 0.00000 0.01593 0.01597 1.92678 A16 1.92771 0.00013 0.00000 -0.00070 -0.00072 1.92700 A17 1.91441 -0.00152 0.00000 -0.01387 -0.01392 1.90050 A18 1.85733 -0.00017 0.00000 -0.00597 -0.00603 1.85130 A19 1.96607 -0.00141 0.00000 -0.00758 -0.00737 1.95869 A20 1.87769 0.00213 0.00000 0.01885 0.01865 1.89634 A21 1.91074 0.00228 0.00000 0.02567 0.02556 1.93630 A22 1.91413 -0.00128 0.00000 -0.02040 -0.02038 1.89375 A23 1.92568 -0.00097 0.00000 -0.00890 -0.00900 1.91668 A24 1.86628 -0.00064 0.00000 -0.00705 -0.00754 1.85874 A25 1.91306 0.00198 0.00000 0.01546 0.01503 1.92808 A26 1.94844 0.00048 0.00000 0.01969 0.01896 1.96740 A27 1.89342 -0.00136 0.00000 -0.02103 -0.02088 1.87254 A28 1.94844 0.00048 0.00000 0.01969 0.01896 1.96740 A29 1.89342 -0.00136 0.00000 -0.02103 -0.02088 1.87254 A30 1.86492 -0.00040 0.00000 -0.01622 -0.01587 1.84905 A31 1.96607 -0.00141 0.00000 -0.00758 -0.00737 1.95869 A32 1.91074 0.00228 0.00000 0.02567 0.02556 1.93630 A33 1.87769 0.00213 0.00000 0.01885 0.01865 1.89634 A34 1.92568 -0.00097 0.00000 -0.00890 -0.00900 1.91668 A35 1.91413 -0.00128 0.00000 -0.02040 -0.02038 1.89375 A36 1.86628 -0.00064 0.00000 -0.00705 -0.00754 1.85874 A37 1.94903 -0.00170 0.00000 -0.01091 -0.01101 1.93802 A38 1.96407 -0.00406 0.00000 -0.02272 -0.02282 1.94125 A39 1.94903 -0.00170 0.00000 -0.01091 -0.01101 1.93802 A40 1.85881 0.00329 0.00000 0.02107 0.02097 1.87978 A41 1.87833 0.00151 0.00000 0.00620 0.00611 1.88444 A42 1.85881 0.00329 0.00000 0.02107 0.02097 1.87978 D1 -0.97407 0.00070 0.00000 0.02209 0.02222 -0.95185 D2 1.13399 -0.00017 0.00000 0.00946 0.00952 1.14351 D3 -3.10259 -0.00056 0.00000 -0.00022 -0.00020 -3.10279 D4 1.16119 0.00095 0.00000 0.02390 0.02398 1.18517 D5 -3.01393 0.00008 0.00000 0.01127 0.01128 -3.00266 D6 -0.96733 -0.00031 0.00000 0.00159 0.00156 -0.96577 D7 -3.08899 0.00123 0.00000 0.02300 0.02304 -3.06595 D8 -0.98093 0.00035 0.00000 0.01037 0.01034 -0.97059 D9 1.06567 -0.00004 0.00000 0.00068 0.00063 1.06630 D10 0.97354 -0.00047 0.00000 -0.01413 -0.01403 0.95951 D11 3.12303 -0.00104 0.00000 -0.01213 -0.01215 3.11088 D12 -1.13810 0.00056 0.00000 0.00328 0.00347 -1.13462 D13 -1.15504 -0.00032 0.00000 -0.01348 -0.01342 -1.16846 D14 0.99445 -0.00089 0.00000 -0.01148 -0.01154 0.98291 D15 3.01651 0.00071 0.00000 0.00393 0.00408 3.02059 D16 3.08634 0.00071 0.00000 0.00256 0.00254 3.08887 D17 -1.04735 0.00015 0.00000 0.00456 0.00442 -1.04294 D18 0.97470 0.00175 0.00000 0.01997 0.02004 0.99474 D19 0.97407 -0.00070 0.00000 -0.02209 -0.02222 0.95185 D20 -1.16119 -0.00095 0.00000 -0.02390 -0.02398 -1.18517 D21 3.08899 -0.00123 0.00000 -0.02300 -0.02304 3.06595 D22 -1.13399 0.00017 0.00000 -0.00946 -0.00952 -1.14351 D23 3.01393 -0.00008 0.00000 -0.01127 -0.01128 3.00266 D24 0.98093 -0.00035 0.00000 -0.01037 -0.01034 0.97059 D25 3.10259 0.00056 0.00000 0.00022 0.00020 3.10279 D26 0.96733 0.00031 0.00000 -0.00159 -0.00156 0.96577 D27 -1.06567 0.00004 0.00000 -0.00068 -0.00063 -1.06630 D28 -0.97354 0.00047 0.00000 0.01413 0.01403 -0.95951 D29 1.13810 -0.00056 0.00000 -0.00328 -0.00347 1.13462 D30 -3.12303 0.00104 0.00000 0.01213 0.01215 -3.11088 D31 1.15504 0.00032 0.00000 0.01348 0.01342 1.16846 D32 -3.01651 -0.00071 0.00000 -0.00393 -0.00408 -3.02059 D33 -0.99445 0.00089 0.00000 0.01148 0.01154 -0.98291 D34 -3.08634 -0.00071 0.00000 -0.00256 -0.00254 -3.08887 D35 -0.97470 -0.00175 0.00000 -0.01997 -0.02004 -0.99474 D36 1.04735 -0.00015 0.00000 -0.00456 -0.00442 1.04294 D37 0.94506 0.00094 0.00000 0.00379 0.00389 0.94894 D38 -1.22308 -0.00143 0.00000 -0.04644 -0.04649 -1.26957 D39 3.00967 -0.00037 0.00000 -0.02502 -0.02493 2.98473 D40 -1.14563 0.00005 0.00000 -0.00112 -0.00106 -1.14669 D41 2.96941 -0.00232 0.00000 -0.05136 -0.05144 2.91798 D42 0.91898 -0.00126 0.00000 -0.02993 -0.02988 0.88909 D43 3.08619 0.00218 0.00000 0.02513 0.02511 3.11130 D44 0.91805 -0.00019 0.00000 -0.02511 -0.02527 0.89278 D45 -1.13239 0.00087 0.00000 -0.00369 -0.00371 -1.13610 D46 -0.94506 -0.00094 0.00000 -0.00379 -0.00389 -0.94894 D47 -3.08619 -0.00218 0.00000 -0.02513 -0.02511 -3.11130 D48 1.14563 -0.00005 0.00000 0.00112 0.00106 1.14669 D49 1.22308 0.00143 0.00000 0.04644 0.04649 1.26957 D50 -0.91805 0.00019 0.00000 0.02511 0.02527 -0.89278 D51 -2.96941 0.00232 0.00000 0.05136 0.05144 -2.91798 D52 -3.00967 0.00037 0.00000 0.02502 0.02493 -2.98473 D53 1.13239 -0.00087 0.00000 0.00369 0.00371 1.13610 D54 -0.91898 0.00126 0.00000 0.02993 0.02988 -0.88909 D55 -1.01546 0.00142 0.00000 0.02084 0.02105 -0.99441 D56 1.07407 0.00164 0.00000 0.02446 0.02468 1.09874 D57 -3.11959 0.00185 0.00000 0.02809 0.02830 -3.09129 D58 3.11959 -0.00185 0.00000 -0.02809 -0.02830 3.09129 D59 -1.07407 -0.00164 0.00000 -0.02446 -0.02468 -1.09874 D60 1.01546 -0.00142 0.00000 -0.02084 -0.02105 0.99441 D61 1.05206 -0.00022 0.00000 -0.00363 -0.00363 1.04844 D62 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D63 -1.05206 0.00022 0.00000 0.00363 0.00363 -1.04844 Item Value Threshold Converged? Maximum Force 0.012474 0.000450 NO RMS Force 0.003886 0.000300 NO Maximum Displacement 0.080958 0.001800 NO RMS Displacement 0.022151 0.001200 NO Predicted change in Energy=-3.890853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015040 -0.004239 0.007093 2 6 0 -0.011480 -0.011418 1.543232 3 6 0 1.421131 -0.004239 2.097636 4 6 0 2.238327 1.172259 1.530183 5 6 0 2.245628 1.187267 -0.007366 6 6 0 0.807805 1.172259 -0.552138 7 1 0 0.825793 1.151883 -1.648631 8 1 0 0.316971 2.111405 -0.265828 9 6 0 3.115490 0.080048 -0.604948 10 1 0 4.144610 0.147269 -0.237564 11 1 0 2.731677 -0.911824 -0.341274 12 1 0 3.141751 0.147269 -1.697362 13 35 0 3.083053 2.916845 -0.582664 14 1 0 1.794992 2.111405 1.885633 15 1 0 3.268287 1.151883 1.906752 16 1 0 1.910302 -0.959107 1.862355 17 1 0 1.407154 0.068274 3.192618 18 1 0 -0.537964 0.884025 1.904919 19 1 0 -0.568239 -0.876915 1.925718 20 1 0 0.380067 -0.959107 -0.365111 21 1 0 -1.042150 0.068274 -0.372679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536160 0.000000 3 C 2.536327 1.536160 0.000000 4 C 2.963379 2.542222 1.540766 0.000000 5 C 2.555487 2.989271 2.555487 1.537640 0.000000 6 C 1.540766 2.542222 2.963379 2.526352 1.537640 7 H 2.187473 3.498898 3.965546 3.478581 2.170468 8 H 2.158858 2.808372 3.358732 2.792715 2.154194 9 C 3.190911 3.794863 3.190911 2.553649 1.529607 10 H 4.169592 4.524323 3.590745 2.794540 2.177319 11 H 2.913679 3.447754 2.913679 2.844143 2.180349 12 H 3.590745 4.524323 4.169592 3.504830 2.177319 13 Br 4.298689 4.761333 4.298689 2.867275 2.005913 14 H 3.358732 2.808372 2.158858 1.097673 2.154194 15 H 3.965546 3.498898 2.187473 1.096830 2.170468 16 H 2.839139 2.166379 1.098370 2.181893 2.866221 17 H 3.489336 2.177004 1.097470 2.161787 3.492146 18 H 2.159677 1.099918 2.159677 2.816256 3.390749 19 H 2.179154 1.097889 2.179154 3.497482 3.989425 20 H 1.098370 2.166379 2.839139 3.404114 2.866221 21 H 1.097470 2.177004 3.489336 3.949835 3.492146 6 7 8 9 10 6 C 0.000000 7 H 1.096830 0.000000 8 H 1.097673 1.758331 0.000000 9 C 2.553649 2.735108 3.474640 0.000000 10 H 3.504830 3.743648 4.302261 1.094795 0.000000 11 H 2.844143 3.098461 3.869937 1.095740 1.768845 12 H 2.794540 2.524933 3.726460 1.094795 1.771083 13 Br 2.867275 3.057221 2.898332 2.837070 2.986059 14 H 2.792715 3.788278 2.610235 3.474640 3.726460 15 H 3.478581 4.313528 3.788278 2.735108 2.524933 16 H 3.404114 4.237860 4.061515 2.935967 3.259733 17 H 3.949835 4.994985 4.162179 4.164139 4.389312 18 H 2.816256 3.815665 2.636194 4.504835 5.201879 19 H 3.497482 4.339967 3.810056 4.570547 5.285801 20 H 2.181893 2.510452 3.072764 2.935967 3.925827 21 H 2.161787 2.508281 2.456219 4.164139 5.189121 11 12 13 14 15 11 H 0.000000 12 H 1.768845 0.000000 13 Br 3.852329 2.986059 0.000000 14 H 3.869937 4.302261 2.898332 0.000000 15 H 3.098461 3.743648 3.057221 1.758331 0.000000 16 H 2.352206 3.925827 4.730377 3.072764 2.510452 17 H 3.899147 5.189121 5.017544 2.456219 2.508281 18 H 4.354424 5.201879 4.840681 2.636194 3.815665 19 H 4.003738 5.285801 5.832369 3.810056 4.339967 20 H 2.352206 3.259733 4.730377 4.061515 4.237860 21 H 3.899147 4.389312 5.017544 4.162179 4.994985 16 17 18 19 20 16 H 0.000000 17 H 1.754500 0.000000 18 H 3.064793 2.471256 0.000000 19 H 2.480713 2.529940 1.761323 0.000000 20 H 2.702448 3.842897 3.064793 2.480713 0.000000 21 H 3.842897 4.325556 2.471256 2.529940 1.754500 21 21 H 0.000000 Stoichiometry C7H13Br Framework group CS[SG(C3H3Br),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328271 2.142448 1.268163 2 6 0 -0.985579 2.707688 -0.000000 3 6 0 -0.328271 2.142448 -1.268163 4 6 0 -0.328271 0.601690 -1.263176 5 6 0 0.331427 0.024176 0.000000 6 6 0 -0.328271 0.601690 1.263176 7 1 0 0.170301 0.206769 2.156764 8 1 0 -1.367397 0.250486 1.305118 9 6 0 1.852216 0.188183 0.000000 10 1 0 2.297668 -0.276538 -0.885541 11 1 0 2.137108 1.246239 -0.000000 12 1 0 2.297668 -0.276538 0.885541 13 35 0 -0.009578 -1.952539 0.000000 14 1 0 -1.367397 0.250486 -1.305118 15 1 0 0.170301 0.206769 -2.156764 16 1 0 0.697896 2.525199 -1.351224 17 1 0 -0.857330 2.494871 -2.162778 18 1 0 -2.051514 2.436388 -0.000000 19 1 0 -0.942508 3.804732 -0.000000 20 1 0 0.697896 2.525199 1.351224 21 1 0 -0.857330 2.494871 2.162778 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7536897 0.7958763 0.7654345 Standard basis: 6-31G(d) (6D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 631.1964070614 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.41D-04 NBF= 101 60 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 101 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/510048/Gau-26264.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000000 0.000000 0.008618 Ang= 0.99 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=127805846. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2846.30481937 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000273278 -0.001120041 0.000305899 2 6 -0.000239346 0.001045850 0.000164427 3 6 -0.000383574 -0.001120041 0.000145348 4 6 0.000653018 0.002482368 0.000985268 5 6 -0.003070903 -0.007908852 0.002109663 6 6 -0.000685419 0.002482368 -0.000963009 7 1 0.000144584 -0.000437517 0.000477087 8 1 0.000272462 -0.000280744 0.000026970 9 6 0.002314923 -0.000113979 -0.001590316 10 1 -0.000423785 0.000362820 0.000082971 11 1 -0.000983367 0.000076997 0.000675558 12 1 -0.000229479 0.000362820 0.000365810 13 35 0.001801460 0.004216075 -0.001237575 14 1 0.000072569 -0.000280744 -0.000264001 15 1 -0.000393462 -0.000437517 -0.000306112 16 1 0.000425058 0.000067099 -0.000294217 17 1 -0.000033301 0.000195240 -0.000266404 18 1 -0.000210446 -0.000050681 0.000144573 19 1 0.000578439 0.000196139 -0.000397379 20 1 0.000427120 0.000067099 -0.000291216 21 1 0.000236724 0.000195240 0.000126655 ------------------------------------------------------------------- Cartesian Forces: Max 0.007908852 RMS 0.001440029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004742588 RMS 0.000517574 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-03 DEPred=-3.89D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D-01 6.7745D-01 Trust test= 1.01D+00 RLast= 2.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00446 0.00456 0.00559 0.01805 Eigenvalues --- 0.01982 0.03573 0.03799 0.04117 0.04393 Eigenvalues --- 0.04721 0.04769 0.05386 0.05410 0.05417 Eigenvalues --- 0.05425 0.05842 0.06146 0.06237 0.06901 Eigenvalues --- 0.08086 0.08089 0.08122 0.08210 0.08293 Eigenvalues --- 0.08671 0.08922 0.12063 0.12167 0.13702 Eigenvalues --- 0.14488 0.15648 0.15857 0.16000 0.16005 Eigenvalues --- 0.18300 0.21183 0.27097 0.27195 0.27587 Eigenvalues --- 0.28435 0.28657 0.28678 0.28828 0.31704 Eigenvalues --- 0.31792 0.31830 0.31927 0.31956 0.31957 Eigenvalues --- 0.31958 0.32020 0.32140 0.32161 0.32276 Eigenvalues --- 0.32350 0.33284 RFO step: Lambda=-2.83871788D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.06106. Iteration 1 RMS(Cart)= 0.00555335 RMS(Int)= 0.00002920 Iteration 2 RMS(Cart)= 0.00003536 RMS(Int)= 0.00001808 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001808 ClnCor: largest displacement from symmetrization is 1.47D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90292 -0.00019 0.00009 0.00001 0.00010 2.90302 R2 2.91163 -0.00001 0.00047 -0.00022 0.00025 2.91188 R3 2.07562 0.00019 -0.00170 0.00134 -0.00035 2.07527 R4 2.07392 -0.00025 -0.00234 0.00013 -0.00221 2.07171 R5 2.90292 -0.00019 0.00009 0.00001 0.00010 2.90302 R6 2.07854 0.00011 -0.00188 0.00113 -0.00075 2.07780 R7 2.07471 -0.00059 -0.00216 -0.00105 -0.00321 2.07150 R8 2.91163 -0.00001 0.00047 -0.00022 0.00025 2.91188 R9 2.07562 0.00019 -0.00170 0.00134 -0.00035 2.07527 R10 2.07392 -0.00025 -0.00234 0.00013 -0.00221 2.07171 R11 2.90572 0.00009 -0.00058 -0.00021 -0.00079 2.90493 R12 2.07430 -0.00035 -0.00213 -0.00029 -0.00242 2.07188 R13 2.07271 -0.00047 -0.00223 -0.00062 -0.00285 2.06985 R14 2.90572 0.00009 -0.00058 -0.00021 -0.00079 2.90493 R15 2.89054 0.00007 -0.00137 0.00082 -0.00055 2.88999 R16 3.79063 0.00474 0.00209 0.03355 0.03565 3.82627 R17 2.07271 -0.00047 -0.00223 -0.00062 -0.00285 2.06985 R18 2.07430 -0.00035 -0.00213 -0.00029 -0.00242 2.07188 R19 2.06886 -0.00035 -0.00224 -0.00022 -0.00246 2.06641 R20 2.07065 0.00044 -0.00183 0.00219 0.00035 2.07100 R21 2.06886 -0.00035 -0.00224 -0.00022 -0.00246 2.06641 A1 1.94473 0.00011 0.00055 -0.00167 -0.00112 1.94361 A2 1.91131 0.00022 -0.00030 0.00271 0.00240 1.91371 A3 1.92678 -0.00006 0.00097 0.00001 0.00099 1.92777 A4 1.92700 -0.00036 -0.00004 -0.00398 -0.00402 1.92297 A5 1.90050 -0.00005 -0.00085 0.00016 -0.00070 1.89980 A6 1.85130 0.00014 -0.00037 0.00296 0.00259 1.85388 A7 1.94232 0.00002 0.00028 0.00036 0.00060 1.94292 A8 1.90066 0.00015 -0.00050 0.00409 0.00359 1.90425 A9 1.92931 -0.00018 0.00060 -0.00480 -0.00421 1.92511 A10 1.90066 0.00015 -0.00050 0.00409 0.00359 1.90425 A11 1.92931 -0.00018 0.00060 -0.00480 -0.00421 1.92511 A12 1.85926 0.00005 -0.00053 0.00140 0.00088 1.86014 A13 1.94473 0.00011 0.00055 -0.00167 -0.00112 1.94361 A14 1.91131 0.00022 -0.00030 0.00271 0.00240 1.91371 A15 1.92678 -0.00006 0.00097 0.00001 0.00099 1.92777 A16 1.92700 -0.00036 -0.00004 -0.00398 -0.00402 1.92297 A17 1.90050 -0.00005 -0.00085 0.00016 -0.00070 1.89980 A18 1.85130 0.00014 -0.00037 0.00296 0.00259 1.85388 A19 1.95869 -0.00063 -0.00045 -0.00778 -0.00823 1.95046 A20 1.89634 0.00038 0.00114 0.00371 0.00484 1.90118 A21 1.93630 -0.00006 0.00156 -0.00273 -0.00121 1.93509 A22 1.89375 0.00012 -0.00124 0.00330 0.00206 1.89581 A23 1.91668 0.00017 -0.00055 -0.00057 -0.00115 1.91553 A24 1.85874 0.00006 -0.00046 0.00497 0.00447 1.86322 A25 1.92808 0.00036 0.00092 0.00111 0.00193 1.93001 A26 1.96740 0.00014 0.00116 0.00457 0.00565 1.97305 A27 1.87254 -0.00040 -0.00127 -0.00504 -0.00630 1.86624 A28 1.96740 0.00014 0.00116 0.00457 0.00565 1.97305 A29 1.87254 -0.00040 -0.00127 -0.00504 -0.00630 1.86624 A30 1.84905 0.00008 -0.00097 -0.00138 -0.00230 1.84675 A31 1.95869 -0.00063 -0.00045 -0.00778 -0.00823 1.95046 A32 1.93630 -0.00006 0.00156 -0.00273 -0.00121 1.93509 A33 1.89634 0.00038 0.00114 0.00371 0.00484 1.90118 A34 1.91668 0.00017 -0.00055 -0.00057 -0.00115 1.91553 A35 1.89375 0.00012 -0.00124 0.00330 0.00206 1.89581 A36 1.85874 0.00006 -0.00046 0.00497 0.00447 1.86322 A37 1.93802 -0.00026 -0.00067 -0.00109 -0.00178 1.93624 A38 1.94125 -0.00143 -0.00139 -0.00948 -0.01090 1.93035 A39 1.93802 -0.00026 -0.00067 -0.00109 -0.00178 1.93624 A40 1.87978 0.00083 0.00128 0.00428 0.00554 1.88532 A41 1.88444 0.00040 0.00037 0.00376 0.00413 1.88857 A42 1.87978 0.00083 0.00128 0.00428 0.00554 1.88532 D1 -0.95185 -0.00016 0.00136 -0.00354 -0.00218 -0.95403 D2 1.14351 0.00014 0.00058 0.00441 0.00499 1.14850 D3 -3.10279 0.00018 -0.00001 0.00578 0.00576 -3.09702 D4 1.18517 -0.00039 0.00146 -0.00783 -0.00637 1.17880 D5 -3.00266 -0.00009 0.00069 0.00012 0.00080 -3.00185 D6 -0.96577 -0.00004 0.00010 0.00149 0.00157 -0.96419 D7 -3.06595 -0.00013 0.00141 -0.00262 -0.00122 -3.06716 D8 -0.97059 0.00017 0.00063 0.00532 0.00595 -0.96463 D9 1.06630 0.00022 0.00004 0.00669 0.00673 1.07303 D10 0.95951 0.00014 -0.00086 0.00633 0.00546 0.96496 D11 3.11088 -0.00014 -0.00074 -0.00208 -0.00283 3.10805 D12 -1.13462 0.00013 0.00021 0.00461 0.00483 -1.12979 D13 -1.16846 0.00004 -0.00082 0.00678 0.00595 -1.16251 D14 0.98291 -0.00024 -0.00070 -0.00163 -0.00233 0.98058 D15 3.02059 0.00003 0.00025 0.00506 0.00533 3.02592 D16 3.08887 0.00010 0.00015 0.00536 0.00550 3.09437 D17 -1.04294 -0.00018 0.00027 -0.00305 -0.00278 -1.04572 D18 0.99474 0.00009 0.00122 0.00364 0.00487 0.99962 D19 0.95185 0.00016 -0.00136 0.00354 0.00218 0.95403 D20 -1.18517 0.00039 -0.00146 0.00783 0.00637 -1.17880 D21 3.06595 0.00013 -0.00141 0.00262 0.00122 3.06716 D22 -1.14351 -0.00014 -0.00058 -0.00441 -0.00499 -1.14850 D23 3.00266 0.00009 -0.00069 -0.00012 -0.00080 3.00185 D24 0.97059 -0.00017 -0.00063 -0.00532 -0.00595 0.96463 D25 3.10279 -0.00018 0.00001 -0.00578 -0.00576 3.09702 D26 0.96577 0.00004 -0.00010 -0.00149 -0.00157 0.96419 D27 -1.06630 -0.00022 -0.00004 -0.00669 -0.00673 -1.07303 D28 -0.95951 -0.00014 0.00086 -0.00633 -0.00546 -0.96496 D29 1.13462 -0.00013 -0.00021 -0.00461 -0.00483 1.12979 D30 -3.11088 0.00014 0.00074 0.00208 0.00283 -3.10805 D31 1.16846 -0.00004 0.00082 -0.00678 -0.00595 1.16251 D32 -3.02059 -0.00003 -0.00025 -0.00506 -0.00533 -3.02592 D33 -0.98291 0.00024 0.00070 0.00163 0.00233 -0.98058 D34 -3.08887 -0.00010 -0.00015 -0.00536 -0.00550 -3.09437 D35 -0.99474 -0.00009 -0.00122 -0.00364 -0.00487 -0.99962 D36 1.04294 0.00018 -0.00027 0.00305 0.00278 1.04572 D37 0.94894 0.00061 0.00024 0.01488 0.01512 0.96407 D38 -1.26957 0.00003 -0.00284 0.00428 0.00143 -1.26814 D39 2.98473 0.00010 -0.00152 0.00656 0.00504 2.98977 D40 -1.14669 0.00045 -0.00006 0.01291 0.01286 -1.13384 D41 2.91798 -0.00014 -0.00314 0.00232 -0.00083 2.91715 D42 0.88909 -0.00007 -0.00182 0.00459 0.00278 0.89187 D43 3.11130 0.00021 0.00153 0.00542 0.00696 3.11826 D44 0.89278 -0.00037 -0.00154 -0.00517 -0.00672 0.88606 D45 -1.13610 -0.00030 -0.00023 -0.00290 -0.00312 -1.13922 D46 -0.94894 -0.00061 -0.00024 -0.01488 -0.01512 -0.96407 D47 -3.11130 -0.00021 -0.00153 -0.00542 -0.00696 -3.11826 D48 1.14669 -0.00045 0.00006 -0.01291 -0.01286 1.13384 D49 1.26957 -0.00003 0.00284 -0.00428 -0.00143 1.26814 D50 -0.89278 0.00037 0.00154 0.00517 0.00672 -0.88606 D51 -2.91798 0.00014 0.00314 -0.00232 0.00083 -2.91715 D52 -2.98473 -0.00010 0.00152 -0.00656 -0.00504 -2.98977 D53 1.13610 0.00030 0.00023 0.00290 0.00312 1.13922 D54 -0.88909 0.00007 0.00182 -0.00459 -0.00278 -0.89187 D55 -0.99441 0.00044 0.00129 0.00615 0.00745 -0.98696 D56 1.09874 0.00036 0.00151 0.00450 0.00603 1.10477 D57 -3.09129 0.00028 0.00173 0.00285 0.00461 -3.08668 D58 3.09129 -0.00028 -0.00173 -0.00285 -0.00461 3.08668 D59 -1.09874 -0.00036 -0.00151 -0.00450 -0.00603 -1.10477 D60 0.99441 -0.00044 -0.00129 -0.00615 -0.00745 0.98696 D61 1.04844 0.00008 -0.00022 0.00165 0.00142 1.04986 D62 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D63 -1.04844 -0.00008 0.00022 -0.00165 -0.00142 -1.04986 Item Value Threshold Converged? Maximum Force 0.004743 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.020443 0.001800 NO RMS Displacement 0.005573 0.001200 NO Predicted change in Energy=-1.568223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014094 -0.003541 0.006077 2 6 0 -0.010071 -0.011496 1.542265 3 6 0 1.422418 -0.003541 2.097118 4 6 0 2.236677 1.176253 1.531925 5 6 0 2.242594 1.179832 -0.005282 6 6 0 0.805587 1.176253 -0.551221 7 1 0 0.825647 1.154806 -1.646147 8 1 0 0.318984 2.115321 -0.262361 9 6 0 3.112998 0.073640 -0.603236 10 1 0 4.140028 0.141959 -0.234083 11 1 0 2.720859 -0.913633 -0.333843 12 1 0 3.136858 0.141959 -1.694334 13 35 0 3.090093 2.924105 -0.587500 14 1 0 1.792478 2.115321 1.882511 15 1 0 3.265917 1.154806 1.905998 16 1 0 1.916653 -0.954393 1.857077 17 1 0 1.409138 0.067059 3.191061 18 1 0 -0.542668 0.878123 1.908151 19 1 0 -0.559216 -0.881984 1.919519 20 1 0 0.387272 -0.954392 -0.369146 21 1 0 -1.039984 0.067059 -0.373972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536213 0.000000 3 C 2.536931 1.536213 0.000000 4 C 2.964135 2.541403 1.540900 0.000000 5 C 2.548165 2.981386 2.548165 1.537222 0.000000 6 C 1.540900 2.541403 2.964135 2.527353 1.537222 7 H 2.185585 3.496378 3.963576 3.477299 2.168134 8 H 2.161614 2.808612 3.357720 2.789060 2.154415 9 C 3.186836 3.789984 3.186836 2.557851 1.529318 10 H 4.163602 4.516889 3.583444 2.794869 2.174807 11 H 2.902376 3.433892 2.902376 2.843087 2.172392 12 H 3.583444 4.516889 4.163602 3.505543 2.174807 13 Br 4.308065 4.771233 4.308065 2.876676 2.024776 14 H 3.357720 2.808612 2.161614 1.096390 2.154415 15 H 3.963576 3.496378 2.185585 1.095320 2.168134 16 H 2.838680 2.168047 1.098183 2.178942 2.851233 17 H 3.489226 2.176891 1.096299 2.160524 3.485616 18 H 2.162083 1.099524 2.162083 2.820494 3.392630 19 H 2.174875 1.096189 2.174875 3.493363 3.975687 20 H 1.098183 2.168047 2.838680 3.402061 2.851233 21 H 1.096299 2.176891 3.489226 3.949590 3.485616 6 7 8 9 10 6 C 0.000000 7 H 1.095320 0.000000 8 H 1.096390 1.759023 0.000000 9 C 2.557851 2.736523 3.477235 0.000000 10 H 3.505543 3.742312 4.300620 1.093495 0.000000 11 H 2.843087 3.097162 3.866351 1.095926 1.771515 12 H 2.794869 2.523861 3.726273 1.093495 1.771633 13 Br 2.876676 3.062493 2.904977 2.850600 2.994595 14 H 2.789060 3.782694 2.602241 3.477235 3.726273 15 H 3.477299 4.309600 3.782694 2.736523 2.523861 16 H 3.402061 4.232209 4.058042 2.922538 3.243198 17 H 3.949590 4.992218 4.160521 4.159311 4.381207 18 H 2.820494 3.818622 2.642768 4.507565 5.201802 19 H 3.493363 4.333629 3.809944 4.556606 5.269664 20 H 2.178942 2.504321 3.072329 2.922538 3.911957 21 H 2.160524 2.506433 2.460616 4.159311 5.182442 11 12 13 14 15 11 H 0.000000 12 H 1.771515 0.000000 13 Br 3.863794 2.994595 0.000000 14 H 3.866351 4.300620 2.904977 0.000000 15 H 3.097162 3.742312 3.062493 1.759023 0.000000 16 H 2.334210 3.911957 4.732405 3.072329 2.504321 17 H 3.886813 5.182442 5.026514 2.460616 2.506433 18 H 4.345979 5.201802 4.859142 2.642768 3.818622 19 H 3.979640 5.269664 5.838571 3.809944 4.333629 20 H 2.334210 3.243198 4.732405 4.058042 4.232209 21 H 3.886813 4.381207 5.026514 4.160521 4.992218 16 17 18 19 20 16 H 0.000000 17 H 1.755120 0.000000 18 H 3.067406 2.472495 0.000000 19 H 2.477715 2.528225 1.760221 0.000000 20 H 2.700940 3.842219 3.067406 2.477715 0.000000 21 H 3.842219 4.325236 2.472495 2.528225 1.755120 21 21 H 0.000000 Stoichiometry C7H13Br Framework group CS[SG(C3H3Br),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335141 2.143709 1.268466 2 6 0 -0.993493 2.707198 -0.000000 3 6 0 -0.335141 2.143709 -1.268466 4 6 0 -0.335141 0.602816 -1.263677 5 6 0 0.332740 0.037035 0.000000 6 6 0 -0.335141 0.602816 1.263677 7 1 0 0.166014 0.209791 2.154800 8 1 0 -1.371518 0.247019 1.301121 9 6 0 1.852836 0.204721 0.000000 10 1 0 2.296988 -0.257654 -0.885816 11 1 0 2.123633 1.266664 -0.000000 12 1 0 2.296988 -0.257654 0.885816 13 35 0 -0.002002 -1.959879 0.000000 14 1 0 -1.371518 0.247019 -1.301121 15 1 0 0.166014 0.209791 -2.154800 16 1 0 0.692467 2.522263 -1.350470 17 1 0 -0.863209 2.495146 -2.162618 18 1 0 -2.060481 2.441703 -0.000000 19 1 0 -0.943664 3.802255 -0.000000 20 1 0 0.692467 2.522263 1.350470 21 1 0 -0.863209 2.495146 2.162618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7516758 0.7922752 0.7622432 Standard basis: 6-31G(d) (6D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 630.1220412824 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.41D-04 NBF= 101 60 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 101 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/510048/Gau-26264.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000000 0.000000 -0.001916 Ang= -0.22 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=127805846. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2846.30500085 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000098143 -0.000011065 0.000458562 2 6 0.000321503 0.000036482 -0.000220868 3 6 -0.000392830 -0.000011065 -0.000256117 4 6 0.000588654 0.000831635 -0.000684470 5 6 -0.001530888 -0.002632283 0.001051696 6 6 0.000850085 0.000831635 -0.000303922 7 1 -0.000050121 -0.000145868 -0.000438943 8 1 -0.000088589 0.000167153 0.000152950 9 6 0.000255055 0.000893857 -0.000175219 10 1 0.000272357 0.000029787 0.000185632 11 1 -0.000099288 -0.000247730 0.000068209 12 1 -0.000075569 0.000029787 -0.000320822 13 35 0.000428423 0.000829051 -0.000294320 14 1 -0.000174550 0.000167153 0.000027822 15 1 0.000391745 -0.000145868 0.000204253 16 1 0.000094453 -0.000152441 -0.000054907 17 1 -0.000136474 -0.000007697 0.000474816 18 1 -0.000054555 0.000190573 0.000037478 19 1 -0.000290520 -0.000492958 0.000199583 20 1 0.000085136 -0.000152441 -0.000068468 21 1 -0.000492170 -0.000007697 -0.000042947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632283 RMS 0.000529306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000978424 RMS 0.000190098 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.81D-04 DEPred=-1.57D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 8.4853D-01 1.9230D-01 Trust test= 1.16D+00 RLast= 6.41D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00457 0.00459 0.00564 0.01819 Eigenvalues --- 0.01930 0.03458 0.03711 0.03838 0.04308 Eigenvalues --- 0.04727 0.04772 0.05333 0.05434 0.05449 Eigenvalues --- 0.05488 0.05916 0.06103 0.06115 0.06910 Eigenvalues --- 0.08089 0.08106 0.08128 0.08161 0.08265 Eigenvalues --- 0.08640 0.08941 0.11934 0.12053 0.12686 Eigenvalues --- 0.14483 0.15667 0.15971 0.16000 0.16114 Eigenvalues --- 0.18367 0.21208 0.27144 0.27168 0.27590 Eigenvalues --- 0.28450 0.28649 0.28681 0.29023 0.31792 Eigenvalues --- 0.31826 0.31922 0.31948 0.31956 0.31958 Eigenvalues --- 0.32005 0.32122 0.32161 0.32276 0.32337 Eigenvalues --- 0.32565 0.35422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.67980815D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23871 -0.23871 Iteration 1 RMS(Cart)= 0.00785912 RMS(Int)= 0.00003228 Iteration 2 RMS(Cart)= 0.00004264 RMS(Int)= 0.00001432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001432 ClnCor: largest displacement from symmetrization is 4.59D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90302 -0.00007 0.00002 -0.00017 -0.00016 2.90287 R2 2.91188 0.00053 0.00006 0.00224 0.00230 2.91418 R3 2.07527 0.00019 -0.00008 0.00057 0.00048 2.07575 R4 2.07171 0.00047 -0.00053 0.00173 0.00121 2.07291 R5 2.90302 -0.00007 0.00002 -0.00017 -0.00016 2.90287 R6 2.07780 0.00019 -0.00018 0.00060 0.00043 2.07822 R7 2.07150 0.00061 -0.00077 0.00231 0.00154 2.07304 R8 2.91188 0.00053 0.00006 0.00224 0.00230 2.91418 R9 2.07527 0.00019 -0.00008 0.00057 0.00048 2.07575 R10 2.07171 0.00047 -0.00053 0.00173 0.00121 2.07291 R11 2.90493 -0.00021 -0.00019 -0.00099 -0.00116 2.90377 R12 2.07188 0.00022 -0.00058 0.00082 0.00024 2.07211 R13 2.06985 0.00044 -0.00068 0.00165 0.00097 2.07083 R14 2.90493 -0.00021 -0.00019 -0.00099 -0.00116 2.90377 R15 2.88999 -0.00022 -0.00013 -0.00100 -0.00113 2.88886 R16 3.82627 0.00098 0.00851 0.00567 0.01418 3.84045 R17 2.06985 0.00044 -0.00068 0.00165 0.00097 2.07083 R18 2.07188 0.00022 -0.00058 0.00082 0.00024 2.07211 R19 2.06641 0.00032 -0.00059 0.00117 0.00058 2.06699 R20 2.07100 0.00027 0.00008 0.00082 0.00091 2.07190 R21 2.06641 0.00032 -0.00059 0.00117 0.00058 2.06699 A1 1.94361 0.00005 -0.00027 0.00155 0.00127 1.94488 A2 1.91371 0.00001 0.00057 -0.00061 -0.00003 1.91368 A3 1.92777 -0.00012 0.00024 -0.00136 -0.00113 1.92665 A4 1.92297 -0.00007 -0.00096 -0.00030 -0.00126 1.92171 A5 1.89980 0.00010 -0.00017 0.00086 0.00070 1.90050 A6 1.85388 0.00002 0.00062 -0.00023 0.00039 1.85427 A7 1.94292 -0.00001 0.00014 0.00064 0.00078 1.94369 A8 1.90425 -0.00003 0.00086 -0.00091 -0.00005 1.90419 A9 1.92511 0.00003 -0.00100 0.00043 -0.00057 1.92454 A10 1.90425 -0.00003 0.00086 -0.00091 -0.00005 1.90419 A11 1.92511 0.00003 -0.00100 0.00043 -0.00057 1.92454 A12 1.86014 0.00002 0.00021 0.00026 0.00047 1.86061 A13 1.94361 0.00005 -0.00027 0.00155 0.00127 1.94488 A14 1.91371 0.00001 0.00057 -0.00061 -0.00003 1.91368 A15 1.92777 -0.00012 0.00024 -0.00136 -0.00113 1.92665 A16 1.92297 -0.00007 -0.00096 -0.00030 -0.00126 1.92171 A17 1.89980 0.00010 -0.00017 0.00086 0.00070 1.90050 A18 1.85388 0.00002 0.00062 -0.00023 0.00039 1.85427 A19 1.95046 -0.00010 -0.00197 0.00047 -0.00149 1.94897 A20 1.90118 -0.00002 0.00116 -0.00129 -0.00014 1.90104 A21 1.93509 -0.00002 -0.00029 -0.00030 -0.00060 1.93450 A22 1.89581 0.00000 0.00049 -0.00106 -0.00057 1.89525 A23 1.91553 0.00010 -0.00027 0.00135 0.00105 1.91658 A24 1.86322 0.00004 0.00107 0.00081 0.00188 1.86510 A25 1.93001 0.00011 0.00046 0.00452 0.00493 1.93494 A26 1.97305 0.00015 0.00135 0.00426 0.00552 1.97858 A27 1.86624 -0.00012 -0.00150 -0.00444 -0.00593 1.86031 A28 1.97305 0.00015 0.00135 0.00426 0.00552 1.97858 A29 1.86624 -0.00012 -0.00150 -0.00444 -0.00593 1.86031 A30 1.84675 -0.00022 -0.00055 -0.00583 -0.00634 1.84041 A31 1.95046 -0.00010 -0.00197 0.00047 -0.00149 1.94897 A32 1.93509 -0.00002 -0.00029 -0.00030 -0.00060 1.93450 A33 1.90118 -0.00002 0.00116 -0.00129 -0.00014 1.90104 A34 1.91553 0.00010 -0.00027 0.00135 0.00105 1.91658 A35 1.89581 0.00000 0.00049 -0.00106 -0.00057 1.89525 A36 1.86322 0.00004 0.00107 0.00081 0.00188 1.86510 A37 1.93624 -0.00006 -0.00042 -0.00033 -0.00076 1.93548 A38 1.93035 0.00001 -0.00260 0.00059 -0.00202 1.92833 A39 1.93624 -0.00006 -0.00042 -0.00033 -0.00076 1.93548 A40 1.88532 0.00001 0.00132 -0.00034 0.00098 1.88630 A41 1.88857 0.00009 0.00099 0.00075 0.00173 1.89030 A42 1.88532 0.00001 0.00132 -0.00034 0.00098 1.88630 D1 -0.95403 0.00011 -0.00052 0.00164 0.00113 -0.95290 D2 1.14850 0.00003 0.00119 0.00032 0.00152 1.15002 D3 -3.09702 0.00005 0.00138 0.00035 0.00172 -3.09530 D4 1.17880 0.00006 -0.00152 0.00188 0.00036 1.17917 D5 -3.00185 -0.00001 0.00019 0.00056 0.00075 -3.00110 D6 -0.96419 0.00001 0.00038 0.00058 0.00096 -0.96324 D7 -3.06716 0.00002 -0.00029 0.00044 0.00016 -3.06701 D8 -0.96463 -0.00005 0.00142 -0.00088 0.00054 -0.96409 D9 1.07303 -0.00003 0.00161 -0.00086 0.00075 1.07378 D10 0.96496 -0.00002 0.00130 -0.00490 -0.00359 0.96137 D11 3.10805 0.00003 -0.00068 -0.00305 -0.00372 3.10434 D12 -1.12979 0.00005 0.00115 -0.00302 -0.00186 -1.13165 D13 -1.16251 -0.00003 0.00142 -0.00496 -0.00354 -1.16605 D14 0.98058 0.00002 -0.00056 -0.00311 -0.00366 0.97692 D15 3.02592 0.00004 0.00127 -0.00308 -0.00181 3.02411 D16 3.09437 -0.00007 0.00131 -0.00502 -0.00371 3.09067 D17 -1.04572 -0.00002 -0.00066 -0.00317 -0.00383 -1.04955 D18 0.99962 0.00000 0.00116 -0.00314 -0.00197 0.99764 D19 0.95403 -0.00011 0.00052 -0.00164 -0.00113 0.95290 D20 -1.17880 -0.00006 0.00152 -0.00188 -0.00036 -1.17917 D21 3.06716 -0.00002 0.00029 -0.00044 -0.00016 3.06701 D22 -1.14850 -0.00003 -0.00119 -0.00032 -0.00152 -1.15002 D23 3.00185 0.00001 -0.00019 -0.00056 -0.00075 3.00110 D24 0.96463 0.00005 -0.00142 0.00088 -0.00054 0.96409 D25 3.09702 -0.00005 -0.00138 -0.00035 -0.00172 3.09530 D26 0.96419 -0.00001 -0.00038 -0.00058 -0.00096 0.96324 D27 -1.07303 0.00003 -0.00161 0.00086 -0.00075 -1.07378 D28 -0.96496 0.00002 -0.00130 0.00490 0.00359 -0.96137 D29 1.12979 -0.00005 -0.00115 0.00302 0.00186 1.13165 D30 -3.10805 -0.00003 0.00068 0.00305 0.00372 -3.10434 D31 1.16251 0.00003 -0.00142 0.00496 0.00354 1.16605 D32 -3.02592 -0.00004 -0.00127 0.00308 0.00181 -3.02411 D33 -0.98058 -0.00002 0.00056 0.00311 0.00366 -0.97692 D34 -3.09437 0.00007 -0.00131 0.00502 0.00371 -3.09067 D35 -0.99962 -0.00000 -0.00116 0.00314 0.00197 -0.99764 D36 1.04572 0.00002 0.00066 0.00317 0.00383 1.04955 D37 0.96407 0.00014 0.00361 -0.00633 -0.00271 0.96135 D38 -1.26814 -0.00028 0.00034 -0.01929 -0.01896 -1.28709 D39 2.98977 -0.00002 0.00120 -0.01177 -0.01056 2.97921 D40 -1.13384 0.00022 0.00307 -0.00431 -0.00124 -1.13508 D41 2.91715 -0.00020 -0.00020 -0.01727 -0.01748 2.89966 D42 0.89187 0.00006 0.00066 -0.00975 -0.00909 0.88278 D43 3.11826 0.00011 0.00166 -0.00542 -0.00375 3.11451 D44 0.88606 -0.00031 -0.00161 -0.01838 -0.02000 0.86606 D45 -1.13922 -0.00004 -0.00074 -0.01086 -0.01160 -1.15082 D46 -0.96407 -0.00014 -0.00361 0.00633 0.00271 -0.96135 D47 -3.11826 -0.00011 -0.00166 0.00542 0.00375 -3.11451 D48 1.13384 -0.00022 -0.00307 0.00431 0.00124 1.13508 D49 1.26814 0.00028 -0.00034 0.01929 0.01896 1.28709 D50 -0.88606 0.00031 0.00161 0.01838 0.02000 -0.86606 D51 -2.91715 0.00020 0.00020 0.01727 0.01748 -2.89966 D52 -2.98977 0.00002 -0.00120 0.01177 0.01056 -2.97921 D53 1.13922 0.00004 0.00074 0.01086 0.01160 1.15082 D54 -0.89187 -0.00006 -0.00066 0.00975 0.00909 -0.88278 D55 -0.98696 0.00022 0.00178 0.00697 0.00877 -0.97820 D56 1.10477 0.00020 0.00144 0.00671 0.00818 1.11295 D57 -3.08668 0.00019 0.00110 0.00646 0.00759 -3.07909 D58 3.08668 -0.00019 -0.00110 -0.00646 -0.00759 3.07909 D59 -1.10477 -0.00020 -0.00144 -0.00671 -0.00818 -1.11295 D60 0.98696 -0.00022 -0.00178 -0.00697 -0.00877 0.97820 D61 1.04986 0.00002 0.00034 0.00025 0.00059 1.05045 D62 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D63 -1.04986 -0.00002 -0.00034 -0.00025 -0.00059 -1.05045 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.031370 0.001800 NO RMS Displacement 0.007854 0.001200 NO Predicted change in Energy=-3.378672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019012 -0.003867 0.009130 2 6 0 -0.014413 -0.008328 1.545247 3 6 0 1.417805 -0.003867 2.100613 4 6 0 2.238877 1.171342 1.532411 5 6 0 2.241011 1.171404 -0.004194 6 6 0 0.805923 1.171342 -0.553450 7 1 0 0.827428 1.143468 -1.648717 8 1 0 0.322611 2.113502 -0.268687 9 6 0 3.121777 0.078188 -0.609267 10 1 0 4.148041 0.154343 -0.238612 11 1 0 2.737459 -0.914131 -0.345247 12 1 0 3.143961 0.154343 -1.700189 13 35 0 3.083742 2.927760 -0.583137 14 1 0 1.799684 2.113502 1.881395 15 1 0 3.268954 1.143468 1.905258 16 1 0 1.908930 -0.957277 1.863186 17 1 0 1.403099 0.069500 3.194995 18 1 0 -0.544375 0.883881 1.909323 19 1 0 -0.566310 -0.877281 1.924392 20 1 0 0.378799 -0.957277 -0.364129 21 1 0 -1.045824 0.069500 -0.369746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536131 0.000000 3 C 2.537468 1.536131 0.000000 4 C 2.966406 2.543442 1.542118 0.000000 5 C 2.547380 2.979844 2.547380 1.536607 0.000000 6 C 1.542118 2.543442 2.966406 2.530646 1.536607 7 H 2.186617 3.498105 3.965148 3.480308 2.168745 8 H 2.162670 2.811780 3.360995 2.793510 2.153548 9 C 3.202140 3.805929 3.202140 2.561499 1.528718 10 H 4.177408 4.531516 3.598777 2.795661 2.173966 11 H 2.924431 3.459371 2.924431 2.850154 2.170768 12 H 3.598777 4.531516 4.177408 3.507587 2.173966 13 Br 4.309558 4.769611 4.309558 2.876516 2.032278 14 H 3.360995 2.811780 2.162670 1.096516 2.153548 15 H 3.965148 3.498105 2.186617 1.095834 2.168745 16 H 2.839626 2.168141 1.098438 2.179288 2.851082 17 H 3.489631 2.176480 1.096938 2.162584 3.485844 18 H 2.162137 1.099749 2.162137 2.823329 3.391548 19 H 2.174998 1.097005 2.174998 3.495651 3.974620 20 H 1.098438 2.168141 2.839626 3.404081 2.851082 21 H 1.096938 2.176480 3.489631 3.952406 3.485844 6 7 8 9 10 6 C 0.000000 7 H 1.095834 0.000000 8 H 1.096516 1.760764 0.000000 9 C 2.561499 2.734834 3.477618 0.000000 10 H 3.507587 3.740754 4.298038 1.093802 0.000000 11 H 2.850154 3.095314 3.873489 1.096405 1.772780 12 H 2.795661 2.519393 3.721225 1.093802 1.773242 13 Br 2.876516 3.067590 2.895814 2.849945 2.990530 14 H 2.793510 3.787868 2.608563 3.477618 3.721225 15 H 3.480308 4.311820 3.787868 2.734834 2.519393 16 H 3.404081 4.232758 4.060908 2.942143 3.266018 17 H 3.952406 4.994633 4.164432 4.174487 4.396768 18 H 2.823329 3.822157 2.647142 4.520299 5.211969 19 H 3.495651 4.335094 3.813733 4.575405 5.288473 20 H 2.179288 2.502911 3.072775 2.942143 3.931748 21 H 2.162584 2.509631 2.461864 4.174487 5.196213 11 12 13 14 15 11 H 0.000000 12 H 1.772780 0.000000 13 Br 3.864793 2.990530 0.000000 14 H 3.873489 4.298038 2.895814 0.000000 15 H 3.095314 3.740754 3.067590 1.760764 0.000000 16 H 2.359130 3.931748 4.739007 3.072775 2.502911 17 H 3.909138 5.196213 5.026778 2.461864 2.509631 18 H 4.368795 5.211969 4.853146 2.647142 3.822157 19 H 4.008430 5.288473 5.838571 3.813733 4.335094 20 H 2.359130 3.266018 4.739007 4.060908 4.232758 21 H 3.909138 4.396768 5.026778 4.164432 4.994633 16 17 18 19 20 16 H 0.000000 17 H 1.756090 0.000000 18 H 3.067686 2.471603 0.000000 19 H 2.477288 2.527725 1.761362 0.000000 20 H 2.702264 3.843283 3.067686 2.477288 0.000000 21 H 3.843283 4.324882 2.471603 2.527725 1.756090 21 21 H 0.000000 Stoichiometry C7H13Br Framework group CS[SG(C3H3Br),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324517 2.148040 1.268734 2 6 0 -0.981603 2.712177 0.000000 3 6 0 -0.324517 2.148040 -1.268734 4 6 0 -0.324517 0.605925 -1.265323 5 6 0 0.339857 0.041368 0.000000 6 6 0 -0.324517 0.605925 1.265323 7 1 0 0.179667 0.214129 2.155910 8 1 0 -1.361019 0.250267 1.304281 9 6 0 1.862038 0.182591 0.000000 10 1 0 2.297416 -0.287253 -0.886621 11 1 0 2.149220 1.240717 0.000000 12 1 0 2.297416 -0.287253 0.886621 13 35 0 -0.018190 -1.959121 -0.000000 14 1 0 -1.361019 0.250267 -1.304281 15 1 0 0.179667 0.214129 -2.155910 16 1 0 0.703750 2.525456 -1.351132 17 1 0 -0.853505 2.501215 -2.162441 18 1 0 -2.049289 2.448561 0.000000 19 1 0 -0.929240 3.807932 0.000000 20 1 0 0.703750 2.525456 1.351132 21 1 0 -0.853505 2.501215 2.162441 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7408687 0.7915902 0.7621022 Standard basis: 6-31G(d) (6D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 629.7001886534 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.41D-04 NBF= 101 60 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 101 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/510048/Gau-26264.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 -0.000000 -0.000000 0.003533 Ang= 0.40 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=127805846. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2846.30502478 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000033280 0.000035203 0.000030135 2 6 0.000169283 -0.000049950 -0.000116295 3 6 -0.000016190 0.000035203 -0.000041876 4 6 -0.000124397 0.000003355 -0.000435578 5 6 -0.000111966 0.000087727 0.000076919 6 6 0.000361957 0.000003355 0.000272378 7 1 -0.000020250 0.000008584 -0.000015145 8 1 -0.000073117 -0.000020632 0.000020045 9 6 -0.000380935 0.000362196 0.000261696 10 1 0.000013531 -0.000092142 0.000012350 11 1 0.000019701 -0.000270917 -0.000013534 12 1 -0.000006674 -0.000092142 -0.000017061 13 35 0.000221429 0.000223976 -0.000152119 14 1 -0.000044941 -0.000020632 0.000061059 15 1 0.000006872 0.000008584 0.000024335 16 1 0.000015291 -0.000095578 -0.000050217 17 1 0.000016422 -0.000024797 0.000060233 18 1 -0.000015025 0.000049135 0.000010322 19 1 -0.000066301 -0.000030154 0.000045548 20 1 0.000052360 -0.000095578 0.000003742 21 1 -0.000050332 -0.000024797 -0.000036937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435578 RMS 0.000132330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332315 RMS 0.000081076 Search for a local minimum. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.39D-05 DEPred=-3.38D-05 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 6.24D-02 DXNew= 8.4853D-01 1.8724D-01 Trust test= 7.08D-01 RLast= 6.24D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00458 0.00488 0.00640 0.01822 Eigenvalues --- 0.02072 0.03284 0.03837 0.03861 0.04403 Eigenvalues --- 0.04731 0.04775 0.05329 0.05437 0.05477 Eigenvalues --- 0.05506 0.05921 0.06054 0.06119 0.06953 Eigenvalues --- 0.08094 0.08112 0.08117 0.08170 0.08196 Eigenvalues --- 0.08670 0.08990 0.10968 0.12058 0.12221 Eigenvalues --- 0.14533 0.15702 0.16000 0.16028 0.16166 Eigenvalues --- 0.18467 0.21214 0.27177 0.27292 0.27595 Eigenvalues --- 0.28496 0.28680 0.28819 0.29116 0.31792 Eigenvalues --- 0.31820 0.31910 0.31941 0.31956 0.31958 Eigenvalues --- 0.32004 0.32109 0.32161 0.32276 0.32302 Eigenvalues --- 0.32347 0.32769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.24501129D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58252 0.61031 -0.19283 Iteration 1 RMS(Cart)= 0.00397720 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 ClnCor: largest displacement from symmetrization is 1.90D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90287 -0.00011 0.00008 -0.00008 0.00001 2.90287 R2 2.91418 0.00002 -0.00091 0.00104 0.00013 2.91431 R3 2.07575 0.00010 -0.00027 0.00049 0.00022 2.07596 R4 2.07291 0.00006 -0.00093 0.00116 0.00023 2.07314 R5 2.90287 -0.00011 0.00008 -0.00008 0.00001 2.90287 R6 2.07822 0.00005 -0.00032 0.00045 0.00013 2.07836 R7 2.07304 0.00007 -0.00126 0.00157 0.00030 2.07334 R8 2.91418 0.00002 -0.00091 0.00104 0.00013 2.91431 R9 2.07575 0.00010 -0.00027 0.00049 0.00022 2.07596 R10 2.07291 0.00006 -0.00093 0.00116 0.00023 2.07314 R11 2.90377 -0.00033 0.00033 -0.00130 -0.00097 2.90280 R12 2.07211 0.00002 -0.00057 0.00069 0.00013 2.07224 R13 2.07083 0.00001 -0.00096 0.00112 0.00016 2.07099 R14 2.90377 -0.00033 0.00033 -0.00130 -0.00097 2.90280 R15 2.88886 -0.00024 0.00037 -0.00089 -0.00052 2.88834 R16 3.84045 0.00033 0.00096 -0.00026 0.00070 3.84115 R17 2.07083 0.00001 -0.00096 0.00112 0.00016 2.07099 R18 2.07211 0.00002 -0.00057 0.00069 0.00013 2.07224 R19 2.06699 0.00001 -0.00072 0.00084 0.00012 2.06711 R20 2.07190 0.00023 -0.00031 0.00076 0.00045 2.07236 R21 2.06699 0.00001 -0.00072 0.00084 0.00012 2.06711 A1 1.94488 0.00001 -0.00075 0.00052 -0.00023 1.94465 A2 1.91368 -0.00004 0.00048 -0.00075 -0.00028 1.91339 A3 1.92665 0.00002 0.00066 -0.00051 0.00015 1.92680 A4 1.92171 0.00002 -0.00025 0.00033 0.00008 1.92180 A5 1.90050 -0.00001 -0.00043 0.00075 0.00032 1.90082 A6 1.85427 0.00000 0.00034 -0.00037 -0.00003 1.85424 A7 1.94369 -0.00009 -0.00021 0.00036 0.00014 1.94384 A8 1.90419 0.00003 0.00071 -0.00110 -0.00038 1.90381 A9 1.92454 0.00003 -0.00057 0.00094 0.00036 1.92490 A10 1.90419 0.00003 0.00071 -0.00110 -0.00038 1.90381 A11 1.92454 0.00003 -0.00057 0.00094 0.00036 1.92490 A12 1.86061 -0.00002 -0.00003 -0.00011 -0.00014 1.86047 A13 1.94488 0.00001 -0.00075 0.00052 -0.00023 1.94465 A14 1.91368 -0.00004 0.00048 -0.00075 -0.00028 1.91339 A15 1.92665 0.00002 0.00066 -0.00051 0.00015 1.92680 A16 1.92171 0.00002 -0.00025 0.00033 0.00008 1.92180 A17 1.90050 -0.00001 -0.00043 0.00075 0.00032 1.90082 A18 1.85427 0.00000 0.00034 -0.00037 -0.00003 1.85424 A19 1.94897 -0.00001 -0.00097 0.00003 -0.00093 1.94804 A20 1.90104 0.00002 0.00099 -0.00095 0.00005 1.90109 A21 1.93450 -0.00006 0.00002 -0.00007 -0.00006 1.93444 A22 1.89525 0.00004 0.00064 0.00001 0.00064 1.89589 A23 1.91658 0.00002 -0.00066 0.00089 0.00023 1.91681 A24 1.86510 -0.00000 0.00008 0.00006 0.00014 1.86523 A25 1.93494 0.00008 -0.00169 0.00057 -0.00113 1.93381 A26 1.97858 -0.00011 -0.00122 0.00021 -0.00101 1.97757 A27 1.86031 0.00005 0.00126 0.00023 0.00149 1.86180 A28 1.97858 -0.00011 -0.00122 0.00021 -0.00101 1.97757 A29 1.86031 0.00005 0.00126 0.00023 0.00149 1.86180 A30 1.84041 0.00006 0.00220 -0.00156 0.00065 1.84106 A31 1.94897 -0.00001 -0.00097 0.00003 -0.00093 1.94804 A32 1.93450 -0.00006 0.00002 -0.00007 -0.00006 1.93444 A33 1.90104 0.00002 0.00099 -0.00095 0.00005 1.90109 A34 1.91658 0.00002 -0.00066 0.00089 0.00023 1.91681 A35 1.89525 0.00004 0.00064 0.00001 0.00064 1.89589 A36 1.86510 -0.00000 0.00008 0.00006 0.00014 1.86523 A37 1.93548 0.00006 -0.00003 0.00031 0.00028 1.93577 A38 1.92833 0.00016 -0.00126 0.00205 0.00079 1.92912 A39 1.93548 0.00006 -0.00003 0.00031 0.00028 1.93577 A40 1.88630 -0.00012 0.00066 -0.00133 -0.00068 1.88562 A41 1.89030 -0.00004 0.00007 -0.00014 -0.00006 1.89024 A42 1.88630 -0.00012 0.00066 -0.00133 -0.00068 1.88562 D1 -0.95290 -0.00001 -0.00089 0.00202 0.00112 -0.95177 D2 1.15002 -0.00001 0.00033 0.00016 0.00049 1.15050 D3 -3.09530 -0.00000 0.00039 -0.00009 0.00030 -3.09500 D4 1.17917 -0.00001 -0.00138 0.00227 0.00089 1.18005 D5 -3.00110 -0.00001 -0.00016 0.00041 0.00025 -3.00085 D6 -0.96324 -0.00000 -0.00010 0.00016 0.00007 -0.96317 D7 -3.06701 -0.00002 -0.00030 0.00107 0.00077 -3.06623 D8 -0.96409 -0.00002 0.00092 -0.00079 0.00014 -0.96396 D9 1.07378 -0.00002 0.00098 -0.00103 -0.00005 1.07373 D10 0.96137 0.00001 0.00255 -0.00103 0.00151 0.96288 D11 3.10434 -0.00002 0.00101 0.00009 0.00110 3.10544 D12 -1.13165 -0.00005 0.00171 -0.00045 0.00126 -1.13039 D13 -1.16605 0.00004 0.00262 -0.00066 0.00196 -1.16408 D14 0.97692 0.00001 0.00108 0.00047 0.00155 0.97847 D15 3.02411 -0.00002 0.00178 -0.00007 0.00171 3.02582 D16 3.09067 0.00003 0.00261 -0.00083 0.00177 3.09244 D17 -1.04955 0.00000 0.00106 0.00029 0.00136 -1.04819 D18 0.99764 -0.00002 0.00176 -0.00024 0.00152 0.99916 D19 0.95290 0.00001 0.00089 -0.00202 -0.00112 0.95177 D20 -1.17917 0.00001 0.00138 -0.00227 -0.00089 -1.18005 D21 3.06701 0.00002 0.00030 -0.00107 -0.00077 3.06623 D22 -1.15002 0.00001 -0.00033 -0.00016 -0.00049 -1.15050 D23 3.00110 0.00001 0.00016 -0.00041 -0.00025 3.00085 D24 0.96409 0.00002 -0.00092 0.00079 -0.00014 0.96396 D25 3.09530 0.00000 -0.00039 0.00009 -0.00030 3.09500 D26 0.96324 0.00000 0.00010 -0.00016 -0.00007 0.96317 D27 -1.07378 0.00002 -0.00098 0.00103 0.00005 -1.07373 D28 -0.96137 -0.00001 -0.00255 0.00103 -0.00151 -0.96288 D29 1.13165 0.00005 -0.00171 0.00045 -0.00126 1.13039 D30 -3.10434 0.00002 -0.00101 -0.00009 -0.00110 -3.10544 D31 1.16605 -0.00004 -0.00262 0.00066 -0.00196 1.16408 D32 -3.02411 0.00002 -0.00178 0.00007 -0.00171 -3.02582 D33 -0.97692 -0.00001 -0.00108 -0.00047 -0.00155 -0.97847 D34 -3.09067 -0.00003 -0.00261 0.00083 -0.00177 -3.09244 D35 -0.99764 0.00002 -0.00176 0.00024 -0.00152 -0.99916 D36 1.04955 -0.00000 -0.00106 -0.00029 -0.00136 1.04819 D37 0.96135 0.00000 0.00405 0.00017 0.00422 0.96557 D38 -1.28709 0.00017 0.00819 -0.00077 0.00741 -1.27968 D39 2.97921 0.00013 0.00538 0.00086 0.00624 2.98546 D40 -1.13508 -0.00004 0.00300 0.00132 0.00431 -1.13076 D41 2.89966 0.00012 0.00714 0.00037 0.00751 2.90717 D42 0.88278 0.00008 0.00433 0.00201 0.00634 0.88912 D43 3.11451 -0.00007 0.00291 0.00074 0.00366 3.11817 D44 0.86606 0.00009 0.00705 -0.00020 0.00685 0.87292 D45 -1.15082 0.00005 0.00424 0.00144 0.00568 -1.14514 D46 -0.96135 -0.00000 -0.00405 -0.00017 -0.00422 -0.96557 D47 -3.11451 0.00007 -0.00291 -0.00074 -0.00366 -3.11817 D48 1.13508 0.00004 -0.00300 -0.00132 -0.00431 1.13076 D49 1.28709 -0.00017 -0.00819 0.00077 -0.00741 1.27968 D50 -0.86606 -0.00009 -0.00705 0.00020 -0.00685 -0.87292 D51 -2.89966 -0.00012 -0.00714 -0.00037 -0.00751 -2.90717 D52 -2.97921 -0.00013 -0.00538 -0.00086 -0.00624 -2.98546 D53 1.15082 -0.00005 -0.00424 -0.00144 -0.00568 1.14514 D54 -0.88278 -0.00008 -0.00433 -0.00201 -0.00634 -0.88912 D55 -0.97820 -0.00002 -0.00222 0.00070 -0.00152 -0.97972 D56 1.11295 -0.00004 -0.00225 0.00058 -0.00167 1.11127 D57 -3.07909 -0.00005 -0.00228 0.00046 -0.00182 -3.08092 D58 3.07909 0.00005 0.00228 -0.00046 0.00182 3.08092 D59 -1.11295 0.00004 0.00225 -0.00058 0.00167 -1.11127 D60 0.97820 0.00002 0.00222 -0.00070 0.00152 0.97972 D61 1.05045 0.00002 0.00003 0.00012 0.00015 1.05060 D62 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D63 -1.05045 -0.00002 -0.00003 -0.00012 -0.00015 -1.05060 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.013730 0.001800 NO RMS Displacement 0.003979 0.001200 NO Predicted change in Energy=-5.826594D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017041 -0.003355 0.007696 2 6 0 -0.012314 -0.010775 1.543805 3 6 0 1.419850 -0.003355 2.099287 4 6 0 2.237888 1.174489 1.531979 5 6 0 2.240893 1.173407 -0.004113 6 6 0 0.805971 1.174489 -0.552372 7 1 0 0.826616 1.149548 -1.647812 8 1 0 0.321767 2.115339 -0.264551 9 6 0 3.117537 0.075712 -0.606354 10 1 0 4.144178 0.148743 -0.235918 11 1 0 2.730194 -0.915138 -0.340255 12 1 0 3.140060 0.148743 -1.697550 13 35 0 3.089187 2.926246 -0.586878 14 1 0 1.795521 2.115339 1.880699 15 1 0 3.267818 1.149548 1.905691 16 1 0 1.913167 -0.955468 1.860672 17 1 0 1.405045 0.068648 3.193881 18 1 0 -0.544299 0.879747 1.909271 19 1 0 -0.562451 -0.881572 1.921741 20 1 0 0.382665 -0.955468 -0.367182 21 1 0 -1.044085 0.068648 -0.371162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536135 0.000000 3 C 2.537599 1.536135 0.000000 4 C 2.965714 2.543305 1.542187 0.000000 5 C 2.546208 2.979141 2.546208 1.536096 0.000000 6 C 1.542187 2.543305 2.965714 2.528815 1.536096 7 H 2.186698 3.498081 3.965080 3.478991 2.168523 8 H 2.162816 2.811072 3.358926 2.790026 2.153627 9 C 3.195135 3.798241 3.195135 2.559993 1.528442 10 H 4.171118 4.524300 3.591418 2.794916 2.173974 11 H 2.915427 3.448029 2.915427 2.848537 2.171273 12 H 3.591418 4.524300 4.171118 3.506554 2.173974 13 Br 4.311001 4.773385 4.311001 2.878006 2.032648 14 H 3.358926 2.811072 2.162816 1.096583 2.153627 15 H 3.965080 3.498081 2.186698 1.095918 2.168523 16 H 2.840025 2.168024 1.098553 2.179496 2.849025 17 H 3.489883 2.176686 1.097059 2.162968 3.485154 18 H 2.161910 1.099819 2.161910 2.823081 3.391838 19 H 2.175387 1.097167 2.175387 3.495884 3.973738 20 H 1.098553 2.168024 2.840025 3.403731 2.849025 21 H 1.097059 2.176686 3.489883 3.951731 3.485154 6 7 8 9 10 6 C 0.000000 7 H 1.095918 0.000000 8 H 1.096583 1.760976 0.000000 9 C 2.559993 2.736070 3.477534 0.000000 10 H 3.506554 3.741828 4.298738 1.093868 0.000000 11 H 2.848537 3.097780 3.871698 1.096644 1.772592 12 H 2.794916 2.521132 3.723407 1.093868 1.773308 13 Br 2.878006 3.066180 2.901737 2.850741 2.991772 14 H 2.790026 3.784431 2.602701 3.477534 3.723407 15 H 3.478991 4.311246 3.784431 2.736070 2.521132 16 H 3.403731 4.233338 4.059432 2.932587 3.254595 17 H 3.951731 4.994488 4.162113 4.168269 4.390078 18 H 2.823081 3.821653 2.646178 4.514852 5.207496 19 H 3.495884 4.335512 3.813554 4.566178 5.279148 20 H 2.179496 2.503637 3.073126 2.932587 3.922435 21 H 2.162968 2.509522 2.462897 4.168269 5.190644 11 12 13 14 15 11 H 0.000000 12 H 1.772592 0.000000 13 Br 3.865996 2.991772 0.000000 14 H 3.871698 4.298738 2.901737 0.000000 15 H 3.097780 3.741828 3.066180 1.760976 0.000000 16 H 2.348030 3.922435 4.737218 3.073126 2.503637 17 H 3.900509 5.190644 5.029546 2.462897 2.509522 18 H 4.359390 5.207496 4.860157 2.646178 3.821653 19 H 3.994905 5.279148 5.841841 3.813554 4.335512 20 H 2.348030 3.254595 4.737218 4.059432 4.233338 21 H 3.900509 4.390078 5.029546 4.162113 4.994488 16 17 18 19 20 16 H 0.000000 17 H 1.756259 0.000000 18 H 3.067493 2.471446 0.000000 19 H 2.477473 2.528299 1.761457 0.000000 20 H 2.702919 3.843857 3.067493 2.477473 0.000000 21 H 3.843857 4.325248 2.471446 2.528299 1.756259 21 21 H 0.000000 Stoichiometry C7H13Br Framework group CS[SG(C3H3Br),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330714 2.146624 1.268800 2 6 0 -0.987266 2.711245 -0.000000 3 6 0 -0.330714 2.146624 -1.268800 4 6 0 -0.330714 0.604443 -1.264408 5 6 0 0.336186 0.042208 0.000000 6 6 0 -0.330714 0.604443 1.264408 7 1 0 0.172124 0.212110 2.155623 8 1 0 -1.367329 0.248693 1.301350 9 6 0 1.857069 0.194025 0.000000 10 1 0 2.296011 -0.272583 -0.886654 11 1 0 2.137754 1.254139 -0.000000 12 1 0 2.296011 -0.272583 0.886654 13 35 0 -0.009248 -1.960873 0.000000 14 1 0 -1.367329 0.248693 -1.301350 15 1 0 0.172124 0.212110 -2.155623 16 1 0 0.697628 2.524114 -1.351459 17 1 0 -0.859888 2.499598 -2.162624 18 1 0 -2.055050 2.447734 -0.000000 19 1 0 -0.934923 3.807162 -0.000000 20 1 0 0.697628 2.524114 1.351459 21 1 0 -0.859888 2.499598 2.162624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7466709 0.7911349 0.7613847 Standard basis: 6-31G(d) (6D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 629.6788246863 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.41D-04 NBF= 101 60 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 101 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/510048/Gau-26264.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001876 Ang= -0.22 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=127805846. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2846.30503044 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000046209 -0.000056844 0.000018596 2 6 0.000036284 0.000031217 -0.000024927 3 6 -0.000033936 -0.000056844 0.000036462 4 6 0.000061435 0.000050905 -0.000200740 5 6 -0.000128165 -0.000075036 0.000088047 6 6 0.000209417 0.000050905 0.000014669 7 1 -0.000037772 -0.000004485 0.000036675 8 1 -0.000031485 -0.000015532 -0.000008405 9 6 -0.000090803 0.000156896 0.000062380 10 1 -0.000005692 -0.000047768 -0.000012432 11 1 0.000057386 -0.000045370 -0.000039423 12 1 0.000009563 -0.000047768 0.000009773 13 35 0.000031937 0.000033596 -0.000021940 14 1 -0.000003449 -0.000015532 0.000032404 15 1 -0.000047784 -0.000004485 0.000022101 16 1 0.000010781 0.000009094 0.000015490 17 1 0.000003751 -0.000007784 -0.000025058 18 1 -0.000017452 0.000008796 0.000011989 19 1 0.000008049 0.000034727 -0.000005530 20 1 -0.000010592 0.000009094 -0.000015620 21 1 0.000024736 -0.000007784 0.000005488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209417 RMS 0.000056484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112546 RMS 0.000024289 Search for a local minimum. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.66D-06 DEPred=-5.83D-06 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 8.4853D-01 8.0630D-02 Trust test= 9.72D-01 RLast= 2.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00459 0.00508 0.00693 0.01823 Eigenvalues --- 0.02082 0.03471 0.03841 0.03919 0.04382 Eigenvalues --- 0.04731 0.04779 0.05342 0.05439 0.05459 Eigenvalues --- 0.05500 0.05936 0.06028 0.06116 0.06947 Eigenvalues --- 0.08013 0.08093 0.08106 0.08115 0.08175 Eigenvalues --- 0.08658 0.09027 0.11723 0.12057 0.12779 Eigenvalues --- 0.14518 0.15564 0.15757 0.16000 0.16068 Eigenvalues --- 0.18447 0.21504 0.26867 0.27170 0.27594 Eigenvalues --- 0.28321 0.28656 0.28681 0.29072 0.31792 Eigenvalues --- 0.31830 0.31916 0.31948 0.31956 0.31958 Eigenvalues --- 0.32069 0.32161 0.32196 0.32276 0.32331 Eigenvalues --- 0.32553 0.33165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.02483622D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03715 -0.03268 0.00154 -0.00600 Iteration 1 RMS(Cart)= 0.00021654 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 6.50D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90287 -0.00003 0.00000 -0.00010 -0.00010 2.90278 R2 2.91431 0.00003 0.00002 0.00011 0.00012 2.91443 R3 2.07596 -0.00001 0.00001 -0.00001 -0.00000 2.07596 R4 2.07314 -0.00003 0.00000 -0.00006 -0.00006 2.07308 R5 2.90287 -0.00003 0.00000 -0.00010 -0.00010 2.90278 R6 2.07836 0.00002 0.00000 0.00007 0.00007 2.07843 R7 2.07334 -0.00003 -0.00000 -0.00008 -0.00008 2.07326 R8 2.91431 0.00003 0.00002 0.00011 0.00012 2.91443 R9 2.07596 -0.00001 0.00001 -0.00001 -0.00000 2.07596 R10 2.07314 -0.00003 0.00000 -0.00006 -0.00006 2.07308 R11 2.90280 -0.00011 -0.00005 -0.00042 -0.00047 2.90233 R12 2.07224 -0.00000 -0.00001 0.00001 0.00000 2.07224 R13 2.07099 -0.00004 -0.00001 -0.00010 -0.00011 2.07088 R14 2.90280 -0.00011 -0.00005 -0.00042 -0.00047 2.90233 R15 2.88834 -0.00004 -0.00003 -0.00014 -0.00017 2.88816 R16 3.84115 0.00005 0.00030 0.00031 0.00062 3.84177 R17 2.07099 -0.00004 -0.00001 -0.00010 -0.00011 2.07088 R18 2.07224 -0.00000 -0.00001 0.00001 0.00000 2.07224 R19 2.06711 -0.00001 -0.00001 -0.00002 -0.00003 2.06708 R20 2.07236 0.00001 0.00002 0.00004 0.00006 2.07242 R21 2.06711 -0.00001 -0.00001 -0.00002 -0.00003 2.06708 A1 1.94465 -0.00003 -0.00001 -0.00025 -0.00026 1.94439 A2 1.91339 0.00002 0.00000 0.00025 0.00026 1.91365 A3 1.92680 0.00001 0.00001 0.00001 0.00001 1.92682 A4 1.92180 0.00001 -0.00003 0.00005 0.00002 1.92182 A5 1.90082 0.00001 0.00001 0.00003 0.00004 1.90086 A6 1.85424 -0.00001 0.00002 -0.00008 -0.00006 1.85418 A7 1.94384 -0.00000 0.00001 -0.00003 -0.00002 1.94382 A8 1.90381 0.00001 0.00001 0.00007 0.00008 1.90389 A9 1.92490 -0.00000 -0.00001 0.00000 -0.00001 1.92489 A10 1.90381 0.00001 0.00001 0.00007 0.00008 1.90389 A11 1.92490 -0.00000 -0.00001 0.00000 -0.00001 1.92489 A12 1.86047 -0.00001 0.00000 -0.00012 -0.00012 1.86035 A13 1.94465 -0.00003 -0.00001 -0.00025 -0.00026 1.94439 A14 1.91339 0.00002 0.00000 0.00025 0.00026 1.91365 A15 1.92680 0.00001 0.00001 0.00001 0.00001 1.92682 A16 1.92180 0.00001 -0.00003 0.00005 0.00002 1.92182 A17 1.90082 0.00001 0.00001 0.00003 0.00004 1.90086 A18 1.85424 -0.00001 0.00002 -0.00008 -0.00006 1.85418 A19 1.94804 0.00002 -0.00009 0.00003 -0.00006 1.94798 A20 1.90109 -0.00002 0.00003 -0.00030 -0.00027 1.90082 A21 1.93444 -0.00003 -0.00001 -0.00023 -0.00024 1.93419 A22 1.89589 0.00001 0.00003 0.00027 0.00031 1.89620 A23 1.91681 0.00002 0.00001 0.00034 0.00034 1.91715 A24 1.86523 -0.00000 0.00004 -0.00011 -0.00007 1.86516 A25 1.93381 0.00001 -0.00001 0.00011 0.00010 1.93391 A26 1.97757 -0.00000 0.00002 0.00002 0.00004 1.97761 A27 1.86180 0.00000 -0.00001 0.00002 0.00001 1.86181 A28 1.97757 -0.00000 0.00002 0.00002 0.00004 1.97761 A29 1.86180 0.00000 -0.00001 0.00002 0.00001 1.86181 A30 1.84106 -0.00001 -0.00002 -0.00021 -0.00023 1.84083 A31 1.94804 0.00002 -0.00009 0.00003 -0.00006 1.94798 A32 1.93444 -0.00003 -0.00001 -0.00023 -0.00024 1.93419 A33 1.90109 -0.00002 0.00003 -0.00030 -0.00027 1.90082 A34 1.91681 0.00002 0.00001 0.00034 0.00034 1.91715 A35 1.89589 0.00001 0.00003 0.00027 0.00031 1.89620 A36 1.86523 -0.00000 0.00004 -0.00011 -0.00007 1.86516 A37 1.93577 0.00003 -0.00000 0.00023 0.00023 1.93600 A38 1.92912 0.00010 -0.00005 0.00066 0.00061 1.92973 A39 1.93577 0.00003 -0.00000 0.00023 0.00023 1.93600 A40 1.88562 -0.00007 0.00001 -0.00050 -0.00049 1.88514 A41 1.89024 -0.00003 0.00003 -0.00018 -0.00015 1.89009 A42 1.88562 -0.00007 0.00001 -0.00050 -0.00049 1.88514 D1 -0.95177 -0.00001 0.00003 -0.00043 -0.00040 -0.95217 D2 1.15050 0.00000 0.00005 -0.00031 -0.00025 1.15025 D3 -3.09500 -0.00001 0.00005 -0.00041 -0.00036 -3.09536 D4 1.18005 -0.00001 -0.00000 -0.00036 -0.00037 1.17969 D5 -3.00085 0.00000 0.00002 -0.00024 -0.00022 -3.00108 D6 -0.96317 -0.00000 0.00002 -0.00035 -0.00033 -0.96350 D7 -3.06623 -0.00001 0.00002 -0.00030 -0.00028 -3.06651 D8 -0.96396 0.00001 0.00004 -0.00018 -0.00014 -0.96409 D9 1.07373 -0.00000 0.00004 -0.00028 -0.00024 1.07349 D10 0.96288 0.00000 0.00007 0.00012 0.00019 0.96308 D11 3.10544 0.00002 0.00001 0.00041 0.00042 3.10586 D12 -1.13039 -0.00001 0.00007 -0.00004 0.00003 -1.13037 D13 -1.16408 -0.00001 0.00009 -0.00006 0.00003 -1.16406 D14 0.97847 0.00001 0.00003 0.00023 0.00025 0.97872 D15 3.02582 -0.00002 0.00009 -0.00023 -0.00014 3.02569 D16 3.09244 -0.00000 0.00008 -0.00001 0.00007 3.09251 D17 -1.04819 0.00002 0.00002 0.00028 0.00029 -1.04790 D18 0.99916 -0.00002 0.00008 -0.00018 -0.00010 0.99906 D19 0.95177 0.00001 -0.00003 0.00043 0.00040 0.95217 D20 -1.18005 0.00001 0.00000 0.00036 0.00037 -1.17969 D21 3.06623 0.00001 -0.00002 0.00030 0.00028 3.06651 D22 -1.15050 -0.00000 -0.00005 0.00031 0.00025 -1.15025 D23 3.00085 -0.00000 -0.00002 0.00024 0.00022 3.00108 D24 0.96396 -0.00001 -0.00004 0.00018 0.00014 0.96409 D25 3.09500 0.00001 -0.00005 0.00041 0.00036 3.09536 D26 0.96317 0.00000 -0.00002 0.00035 0.00033 0.96350 D27 -1.07373 0.00000 -0.00004 0.00028 0.00024 -1.07349 D28 -0.96288 -0.00000 -0.00007 -0.00012 -0.00019 -0.96308 D29 1.13039 0.00001 -0.00007 0.00004 -0.00003 1.13037 D30 -3.10544 -0.00002 -0.00001 -0.00041 -0.00042 -3.10586 D31 1.16408 0.00001 -0.00009 0.00006 -0.00003 1.16406 D32 -3.02582 0.00002 -0.00009 0.00023 0.00014 -3.02569 D33 -0.97847 -0.00001 -0.00003 -0.00023 -0.00025 -0.97872 D34 -3.09244 0.00000 -0.00008 0.00001 -0.00007 -3.09251 D35 -0.99916 0.00002 -0.00008 0.00018 0.00010 -0.99906 D36 1.04819 -0.00002 -0.00002 -0.00028 -0.00029 1.04790 D37 0.96557 0.00000 0.00024 -0.00002 0.00021 0.96579 D38 -1.27968 -0.00000 0.00020 -0.00016 0.00004 -1.27964 D39 2.98546 0.00001 0.00022 0.00007 0.00028 2.98574 D40 -1.13076 0.00001 0.00023 0.00015 0.00038 -1.13038 D41 2.90717 0.00001 0.00020 0.00001 0.00021 2.90738 D42 0.88912 0.00002 0.00021 0.00024 0.00045 0.88958 D43 3.11817 -0.00001 0.00016 -0.00006 0.00011 3.11827 D44 0.87292 -0.00001 0.00012 -0.00019 -0.00007 0.87285 D45 -1.14514 0.00000 0.00014 0.00004 0.00018 -1.14496 D46 -0.96557 -0.00000 -0.00024 0.00002 -0.00021 -0.96579 D47 -3.11817 0.00001 -0.00016 0.00006 -0.00011 -3.11827 D48 1.13076 -0.00001 -0.00023 -0.00015 -0.00038 1.13038 D49 1.27968 0.00000 -0.00020 0.00016 -0.00004 1.27964 D50 -0.87292 0.00001 -0.00012 0.00019 0.00007 -0.87285 D51 -2.90717 -0.00001 -0.00020 -0.00001 -0.00021 -2.90738 D52 -2.98546 -0.00001 -0.00022 -0.00007 -0.00028 -2.98574 D53 1.14514 -0.00000 -0.00014 -0.00004 -0.00018 1.14496 D54 -0.88912 -0.00002 -0.00021 -0.00024 -0.00045 -0.88958 D55 -0.97972 0.00001 0.00003 0.00014 0.00016 -0.97956 D56 1.11127 0.00001 0.00001 0.00009 0.00011 1.11138 D57 -3.08092 0.00000 -0.00001 0.00005 0.00005 -3.08087 D58 3.08092 -0.00000 0.00001 -0.00005 -0.00005 3.08087 D59 -1.11127 -0.00001 -0.00001 -0.00009 -0.00011 -1.11138 D60 0.97972 -0.00001 -0.00003 -0.00014 -0.00016 0.97956 D61 1.05060 0.00000 0.00002 0.00004 0.00006 1.05066 D62 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D63 -1.05060 -0.00000 -0.00002 -0.00004 -0.00006 -1.05066 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000830 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.512064D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5422 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5361 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0998 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0972 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5422 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0986 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5361 -DE/DX = -0.0001 ! ! R12 R(4,14) 1.0966 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0959 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5361 -DE/DX = -0.0001 ! ! R15 R(5,9) 1.5284 -DE/DX = 0.0 ! ! R16 R(5,13) 2.0326 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0959 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0966 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0939 -DE/DX = 0.0 ! ! R20 R(9,11) 1.0966 -DE/DX = 0.0 ! ! R21 R(9,12) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.4202 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.6294 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.3976 -DE/DX = 0.0 ! ! A4 A(6,1,20) 110.1109 -DE/DX = 0.0 ! ! A5 A(6,1,21) 108.9089 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.2402 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3737 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.0802 -DE/DX = 0.0 ! ! A9 A(1,2,19) 110.2887 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.0802 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.2887 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.5971 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4202 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.6294 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.3976 -DE/DX = 0.0 ! ! A16 A(4,3,16) 110.1109 -DE/DX = 0.0 ! ! A17 A(4,3,17) 108.9089 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.2402 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.6144 -DE/DX = 0.0 ! ! A20 A(3,4,14) 108.9244 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.835 -DE/DX = 0.0 ! ! A22 A(5,4,14) 108.6266 -DE/DX = 0.0 ! ! A23 A(5,4,15) 109.825 -DE/DX = 0.0 ! ! A24 A(14,4,15) 106.8699 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.7989 -DE/DX = 0.0 ! ! A26 A(4,5,9) 113.3065 -DE/DX = 0.0 ! ! A27 A(4,5,13) 106.6731 -DE/DX = 0.0 ! ! A28 A(6,5,9) 113.3065 -DE/DX = 0.0 ! ! A29 A(6,5,13) 106.6731 -DE/DX = 0.0 ! ! A30 A(9,5,13) 105.4849 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.6144 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.835 -DE/DX = 0.0 ! ! A33 A(1,6,8) 108.9244 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.825 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.6266 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.8699 -DE/DX = 0.0 ! ! A37 A(5,9,10) 110.9112 -DE/DX = 0.0 ! ! A38 A(5,9,11) 110.5303 -DE/DX = 0.0001 ! ! A39 A(5,9,12) 110.9112 -DE/DX = 0.0 ! ! A40 A(10,9,11) 108.0382 -DE/DX = -0.0001 ! ! A41 A(10,9,12) 108.3028 -DE/DX = 0.0 ! ! A42 A(11,9,12) 108.0382 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -54.5327 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 65.919 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -177.3303 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 67.6121 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -171.9363 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -55.1856 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -175.6823 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -55.2306 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 61.5201 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.1692 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.9285 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -64.7667 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -66.6971 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 56.0621 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 173.3669 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 177.1837 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -60.0571 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 57.2477 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.5327 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -67.6121 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 175.6823 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -65.919 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 171.9363 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 55.2306 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 177.3303 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 55.1856 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -61.5201 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.1692 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 64.7667 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -177.9285 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 66.6971 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -173.3669 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -56.0621 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -177.1837 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -57.2477 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 60.0571 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 55.3233 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -73.3201 -DE/DX = 0.0 ! ! D39 D(3,4,5,13) 171.0541 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -64.7879 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 166.5687 -DE/DX = 0.0 ! ! D42 D(14,4,5,13) 50.943 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 178.6577 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 50.0144 -DE/DX = 0.0 ! ! D45 D(15,4,5,13) -65.6114 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -55.3233 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -178.6577 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 64.7879 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 73.3201 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -50.0144 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -166.5687 -DE/DX = 0.0 ! ! D52 D(13,5,6,1) -171.0541 -DE/DX = 0.0 ! ! D53 D(13,5,6,7) 65.6114 -DE/DX = 0.0 ! ! D54 D(13,5,6,8) -50.943 -DE/DX = 0.0 ! ! D55 D(4,5,9,10) -56.1339 -DE/DX = 0.0 ! ! D56 D(4,5,9,11) 63.6713 -DE/DX = 0.0 ! ! D57 D(4,5,9,12) -176.5234 -DE/DX = 0.0 ! ! D58 D(6,5,9,10) 176.5234 -DE/DX = 0.0 ! ! D59 D(6,5,9,11) -63.6713 -DE/DX = 0.0 ! ! D60 D(6,5,9,12) 56.1339 -DE/DX = 0.0 ! ! D61 D(13,5,9,10) 60.1948 -DE/DX = 0.0 ! ! D62 D(13,5,9,11) 180.0 -DE/DX = 0.0 ! ! D63 D(13,5,9,12) -60.1948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017041 -0.003355 0.007696 2 6 0 -0.012314 -0.010775 1.543805 3 6 0 1.419850 -0.003355 2.099287 4 6 0 2.237888 1.174489 1.531979 5 6 0 2.240893 1.173407 -0.004113 6 6 0 0.805971 1.174489 -0.552372 7 1 0 0.826616 1.149548 -1.647812 8 1 0 0.321767 2.115339 -0.264551 9 6 0 3.117537 0.075712 -0.606354 10 1 0 4.144178 0.148743 -0.235918 11 1 0 2.730194 -0.915138 -0.340255 12 1 0 3.140060 0.148743 -1.697550 13 35 0 3.089187 2.926246 -0.586878 14 1 0 1.795521 2.115339 1.880699 15 1 0 3.267818 1.149548 1.905691 16 1 0 1.913167 -0.955468 1.860672 17 1 0 1.405045 0.068648 3.193881 18 1 0 -0.544299 0.879747 1.909271 19 1 0 -0.562451 -0.881572 1.921741 20 1 0 0.382665 -0.955468 -0.367182 21 1 0 -1.044085 0.068648 -0.371162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536135 0.000000 3 C 2.537599 1.536135 0.000000 4 C 2.965714 2.543305 1.542187 0.000000 5 C 2.546208 2.979141 2.546208 1.536096 0.000000 6 C 1.542187 2.543305 2.965714 2.528815 1.536096 7 H 2.186698 3.498081 3.965080 3.478991 2.168523 8 H 2.162816 2.811072 3.358926 2.790026 2.153627 9 C 3.195135 3.798241 3.195135 2.559993 1.528442 10 H 4.171118 4.524300 3.591418 2.794916 2.173974 11 H 2.915427 3.448029 2.915427 2.848537 2.171273 12 H 3.591418 4.524300 4.171118 3.506554 2.173974 13 Br 4.311001 4.773385 4.311001 2.878006 2.032648 14 H 3.358926 2.811072 2.162816 1.096583 2.153627 15 H 3.965080 3.498081 2.186698 1.095918 2.168523 16 H 2.840025 2.168024 1.098553 2.179496 2.849025 17 H 3.489883 2.176686 1.097059 2.162968 3.485154 18 H 2.161910 1.099819 2.161910 2.823081 3.391838 19 H 2.175387 1.097167 2.175387 3.495884 3.973738 20 H 1.098553 2.168024 2.840025 3.403731 2.849025 21 H 1.097059 2.176686 3.489883 3.951731 3.485154 6 7 8 9 10 6 C 0.000000 7 H 1.095918 0.000000 8 H 1.096583 1.760976 0.000000 9 C 2.559993 2.736070 3.477534 0.000000 10 H 3.506554 3.741828 4.298738 1.093868 0.000000 11 H 2.848537 3.097780 3.871698 1.096644 1.772592 12 H 2.794916 2.521132 3.723407 1.093868 1.773308 13 Br 2.878006 3.066180 2.901737 2.850741 2.991772 14 H 2.790026 3.784431 2.602701 3.477534 3.723407 15 H 3.478991 4.311246 3.784431 2.736070 2.521132 16 H 3.403731 4.233338 4.059432 2.932587 3.254595 17 H 3.951731 4.994488 4.162113 4.168269 4.390078 18 H 2.823081 3.821653 2.646178 4.514852 5.207496 19 H 3.495884 4.335512 3.813554 4.566178 5.279148 20 H 2.179496 2.503637 3.073126 2.932587 3.922435 21 H 2.162968 2.509522 2.462897 4.168269 5.190644 11 12 13 14 15 11 H 0.000000 12 H 1.772592 0.000000 13 Br 3.865996 2.991772 0.000000 14 H 3.871698 4.298738 2.901737 0.000000 15 H 3.097780 3.741828 3.066180 1.760976 0.000000 16 H 2.348030 3.922435 4.737218 3.073126 2.503637 17 H 3.900509 5.190644 5.029546 2.462897 2.509522 18 H 4.359390 5.207496 4.860157 2.646178 3.821653 19 H 3.994905 5.279148 5.841841 3.813554 4.335512 20 H 2.348030 3.254595 4.737218 4.059432 4.233338 21 H 3.900509 4.390078 5.029546 4.162113 4.994488 16 17 18 19 20 16 H 0.000000 17 H 1.756259 0.000000 18 H 3.067493 2.471446 0.000000 19 H 2.477473 2.528299 1.761457 0.000000 20 H 2.702919 3.843857 3.067493 2.477473 0.000000 21 H 3.843857 4.325248 2.471446 2.528299 1.756259 21 21 H 0.000000 Stoichiometry C7H13Br Framework group CS[SG(C3H3Br),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330714 2.146624 1.268800 2 6 0 -0.987266 2.711245 -0.000000 3 6 0 -0.330714 2.146624 -1.268800 4 6 0 -0.330714 0.604443 -1.264408 5 6 0 0.336186 0.042208 0.000000 6 6 0 -0.330714 0.604443 1.264408 7 1 0 0.172124 0.212110 2.155623 8 1 0 -1.367329 0.248693 1.301350 9 6 0 1.857069 0.194025 0.000000 10 1 0 2.296011 -0.272583 -0.886654 11 1 0 2.137754 1.254139 0.000000 12 1 0 2.296011 -0.272583 0.886654 13 35 0 -0.009248 -1.960873 0.000000 14 1 0 -1.367329 0.248693 -1.301350 15 1 0 0.172124 0.212110 -2.155623 16 1 0 0.697628 2.524114 -1.351459 17 1 0 -0.859888 2.499598 -2.162624 18 1 0 -2.055050 2.447734 -0.000000 19 1 0 -0.934923 3.807162 -0.000000 20 1 0 0.697628 2.524114 1.351459 21 1 0 -0.859888 2.499598 2.162624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7466709 0.7911349 0.7613847 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.88031 -61.84213 -56.36253 -56.35878 -56.35878 Alpha occ. eigenvalues -- -10.25039 -10.19021 -10.19020 -10.18943 -10.18943 Alpha occ. eigenvalues -- -10.18702 -10.18631 -8.55259 -6.50540 -6.49396 Alpha occ. eigenvalues -- -6.49393 -2.62116 -2.61798 -2.61797 -2.60884 Alpha occ. eigenvalues -- -2.60883 -0.85410 -0.78477 -0.74975 -0.71498 Alpha occ. eigenvalues -- -0.69077 -0.62027 -0.59163 -0.53536 -0.48142 Alpha occ. eigenvalues -- -0.46027 -0.45093 -0.43532 -0.41626 -0.41132 Alpha occ. eigenvalues -- -0.38642 -0.37274 -0.36030 -0.35361 -0.34719 Alpha occ. eigenvalues -- -0.32251 -0.31198 -0.30198 -0.25963 -0.25943 Alpha virt. eigenvalues -- -0.00232 0.07590 0.10988 0.12449 0.12672 Alpha virt. eigenvalues -- 0.13795 0.14108 0.15699 0.16944 0.17043 Alpha virt. eigenvalues -- 0.17664 0.18021 0.19409 0.20757 0.22036 Alpha virt. eigenvalues -- 0.22614 0.23879 0.24632 0.25129 0.27241 Alpha virt. eigenvalues -- 0.27750 0.31660 0.43676 0.44208 0.45862 Alpha virt. eigenvalues -- 0.47421 0.47804 0.51593 0.51604 0.51927 Alpha virt. eigenvalues -- 0.52776 0.53820 0.56688 0.57863 0.60433 Alpha virt. eigenvalues -- 0.63371 0.63866 0.64764 0.66915 0.69784 Alpha virt. eigenvalues -- 0.72341 0.74008 0.77159 0.77341 0.81393 Alpha virt. eigenvalues -- 0.83363 0.84167 0.86314 0.87419 0.87428 Alpha virt. eigenvalues -- 0.89164 0.89669 0.90231 0.93757 0.94042 Alpha virt. eigenvalues -- 0.94273 0.94816 0.96049 0.97394 0.98205 Alpha virt. eigenvalues -- 1.01225 1.07372 1.14125 1.15356 1.19326 Alpha virt. eigenvalues -- 1.28580 1.36467 1.39774 1.39954 1.52799 Alpha virt. eigenvalues -- 1.57640 1.57695 1.60616 1.66542 1.67462 Alpha virt. eigenvalues -- 1.71971 1.75896 1.80874 1.85393 1.88198 Alpha virt. eigenvalues -- 1.88844 1.89844 1.94328 1.98886 2.00048 Alpha virt. eigenvalues -- 2.02076 2.03061 2.06775 2.11341 2.12643 Alpha virt. eigenvalues -- 2.14146 2.26027 2.28732 2.31531 2.32838 Alpha virt. eigenvalues -- 2.35897 2.36181 2.39788 2.40315 2.46243 Alpha virt. eigenvalues -- 2.53146 2.63599 2.65284 2.68726 2.70750 Alpha virt. eigenvalues -- 2.72457 2.77314 4.10290 4.21237 4.24765 Alpha virt. eigenvalues -- 4.36741 4.54441 4.55081 4.63638 8.67875 Alpha virt. eigenvalues -- 73.60916 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039247 0.380999 -0.046467 -0.013748 -0.032855 0.345839 2 C 0.380999 4.995497 0.380999 -0.041809 -0.013725 -0.041809 3 C -0.046467 0.380999 5.039247 0.345839 -0.032855 -0.013748 4 C -0.013748 -0.041809 0.345839 5.095077 0.370340 -0.051653 5 C -0.032855 -0.013725 -0.032855 0.370340 4.903607 0.370340 6 C 0.345839 -0.041809 -0.013748 -0.051653 0.370340 5.095077 7 H -0.031386 0.004498 0.000005 0.005495 -0.034103 0.367354 8 H -0.038192 -0.004352 -0.000443 -0.005070 -0.036813 0.370767 9 C -0.003336 -0.001028 -0.003336 -0.058604 0.363180 -0.058604 10 H -0.000031 0.000028 -0.000077 -0.004354 -0.028894 0.005091 11 H 0.001528 -0.000371 0.001528 -0.004091 -0.029680 -0.004091 12 H -0.000077 0.000028 -0.000031 0.005091 -0.028894 -0.004354 13 Br 0.004916 -0.000038 0.004916 -0.056002 0.262872 -0.056002 14 H -0.000443 -0.004352 -0.038192 0.370767 -0.036813 -0.005070 15 H 0.000005 0.004498 -0.031386 0.367354 -0.034103 0.005495 16 H -0.004152 -0.040472 0.371522 -0.037984 -0.006675 -0.000478 17 H 0.004727 -0.031547 0.369766 -0.030155 0.004328 0.000090 18 H -0.041427 0.373188 -0.041427 -0.003629 -0.001244 -0.003629 19 H -0.032268 0.369166 -0.032268 0.004502 0.000322 0.004502 20 H 0.371522 -0.040472 -0.004152 -0.000478 -0.006675 -0.037984 21 H 0.369766 -0.031547 0.004727 0.000090 0.004328 -0.030155 7 8 9 10 11 12 1 C -0.031386 -0.038192 -0.003336 -0.000031 0.001528 -0.000077 2 C 0.004498 -0.004352 -0.001028 0.000028 -0.000371 0.000028 3 C 0.000005 -0.000443 -0.003336 -0.000077 0.001528 -0.000031 4 C 0.005495 -0.005070 -0.058604 -0.004354 -0.004091 0.005091 5 C -0.034103 -0.036813 0.363180 -0.028894 -0.029680 -0.028894 6 C 0.367354 0.370767 -0.058604 0.005091 -0.004091 -0.004354 7 H 0.582504 -0.033440 -0.006838 -0.000017 -0.000046 0.004742 8 H -0.033440 0.580666 0.005993 -0.000162 -0.000083 -0.000011 9 C -0.006838 0.005993 5.169800 0.371043 0.353665 0.371043 10 H -0.000017 -0.000162 0.371043 0.545153 -0.028695 -0.027235 11 H -0.000046 -0.000083 0.353665 -0.028695 0.575319 -0.028695 12 H 0.004742 -0.000011 0.371043 -0.027235 -0.028695 0.545153 13 Br -0.000074 -0.001510 -0.060891 -0.001628 0.005534 -0.001628 14 H -0.000091 0.004237 0.005993 -0.000011 -0.000083 -0.000162 15 H -0.000162 -0.000091 -0.006838 0.004742 -0.000046 -0.000017 16 H -0.000023 0.000113 0.002664 0.000204 0.003116 -0.000079 17 H 0.000012 -0.000048 -0.000017 -0.000025 -0.000027 0.000002 18 H -0.000042 0.004840 0.000087 0.000001 0.000004 0.000001 19 H -0.000149 -0.000012 -0.000011 -0.000001 -0.000019 -0.000001 20 H -0.003678 0.005483 0.002664 -0.000079 0.003116 0.000204 21 H -0.002467 -0.004816 -0.000017 0.000002 -0.000027 -0.000025 13 14 15 16 17 18 1 C 0.004916 -0.000443 0.000005 -0.004152 0.004727 -0.041427 2 C -0.000038 -0.004352 0.004498 -0.040472 -0.031547 0.373188 3 C 0.004916 -0.038192 -0.031386 0.371522 0.369766 -0.041427 4 C -0.056002 0.370767 0.367354 -0.037984 -0.030155 -0.003629 5 C 0.262872 -0.036813 -0.034103 -0.006675 0.004328 -0.001244 6 C -0.056002 -0.005070 0.005495 -0.000478 0.000090 -0.003629 7 H -0.000074 -0.000091 -0.000162 -0.000023 0.000012 -0.000042 8 H -0.001510 0.004237 -0.000091 0.000113 -0.000048 0.004840 9 C -0.060891 0.005993 -0.006838 0.002664 -0.000017 0.000087 10 H -0.001628 -0.000011 0.004742 0.000204 -0.000025 0.000001 11 H 0.005534 -0.000083 -0.000046 0.003116 -0.000027 0.000004 12 H -0.001628 -0.000162 -0.000017 -0.000079 0.000002 0.000001 13 Br 35.090155 -0.001510 -0.000074 -0.000060 -0.000130 -0.000090 14 H -0.001510 0.580666 -0.033440 0.005483 -0.004816 0.004840 15 H -0.000074 -0.033440 0.582504 -0.003678 -0.002467 -0.000042 16 H -0.000060 0.005483 -0.003678 0.604980 -0.035852 0.005831 17 H -0.000130 -0.004816 -0.002467 -0.035852 0.590955 -0.004648 18 H -0.000090 0.004840 -0.000042 0.005831 -0.004648 0.607958 19 H 0.000008 -0.000012 -0.000149 -0.004249 -0.001993 -0.036037 20 H -0.000060 0.000113 -0.000023 0.003554 -0.000047 0.005831 21 H -0.000130 -0.000048 0.000012 -0.000047 -0.000159 -0.004648 19 20 21 1 C -0.032268 0.371522 0.369766 2 C 0.369166 -0.040472 -0.031547 3 C -0.032268 -0.004152 0.004727 4 C 0.004502 -0.000478 0.000090 5 C 0.000322 -0.006675 0.004328 6 C 0.004502 -0.037984 -0.030155 7 H -0.000149 -0.003678 -0.002467 8 H -0.000012 0.005483 -0.004816 9 C -0.000011 0.002664 -0.000017 10 H -0.000001 -0.000079 0.000002 11 H -0.000019 0.003116 -0.000027 12 H -0.000001 0.000204 -0.000025 13 Br 0.000008 -0.000060 -0.000130 14 H -0.000012 0.000113 -0.000048 15 H -0.000149 -0.000023 0.000012 16 H -0.004249 0.003554 -0.000047 17 H -0.001993 -0.000047 -0.000159 18 H -0.036037 0.005831 -0.004648 19 H 0.598758 -0.004249 -0.001993 20 H -0.004249 0.604980 -0.035852 21 H -0.001993 -0.035852 0.590955 Mulliken charges: 1 1 C -0.274167 2 C -0.257379 3 C -0.274167 4 C -0.256978 5 C 0.044012 6 C -0.256978 7 H 0.147909 8 H 0.152946 9 C -0.446611 10 H 0.164945 11 H 0.152144 12 H 0.164945 13 Br -0.188573 14 H 0.152946 15 H 0.147909 16 H 0.136282 17 H 0.142050 18 H 0.134281 19 H 0.136153 20 H 0.136282 21 H 0.142050 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004165 2 C 0.013055 3 C 0.004165 4 C 0.043877 5 C 0.044012 6 C 0.043877 9 C 0.035423 13 Br -0.188573 Electronic spatial extent (au): = 1599.7253 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2656 Y= 2.6721 Z= 0.0000 Tot= 2.6853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1949 YY= -65.7628 ZZ= -62.4488 XY= -0.1016 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2740 YY= -2.2940 ZZ= 1.0200 XY= -0.1016 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0524 YYY= -56.5060 ZZZ= 0.0000 XYY= -1.1423 XXY= -18.9938 XXZ= 0.0000 XZZ= 0.0172 YZZ= -18.6074 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -336.8685 YYYY= -1209.8483 ZZZZ= -378.9847 XXXY= 80.2178 XXXZ= 0.0000 YYYX= 86.5329 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -263.5413 XXZZ= -117.5545 YYZZ= -271.9048 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 22.8361 N-N= 6.296788246863D+02 E-N=-8.027855754493D+03 KE= 2.827768229816D+03 Symmetry A' KE= 2.367757872224D+03 Symmetry A" KE= 4.600103575916D+02 B after Tr= 0.006602 0.014439 -0.004535 Rot= 0.999999 0.000767 0.000000 0.001117 Ang= 0.16 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 C,5,B8,6,A7,1,D6,0 H,9,B9,5,A8,6,D7,0 H,9,B10,5,A9,6,D8,0 H,9,B11,5,A10,6,D9,0 Br,5,B12,6,A11,1,D10,0 H,4,B13,3,A12,2,D11,0 H,4,B14,3,A13,2,D12,0 H,3,B15,2,A14,1,D13,0 H,3,B16,2,A15,1,D14,0 H,2,B17,1,A16,6,D15,0 H,2,B18,1,A17,6,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.53613454 B2=1.53613454 B3=1.54218701 B4=1.53609562 B5=1.54218701 B6=1.09591809 B7=1.09658309 B8=1.52844173 B9=1.0938684 B10=1.09664371 B11=1.0938684 B12=2.03264841 B13=1.09658309 B14=1.09591809 B15=1.09855272 B16=1.09705887 B17=1.09981924 B18=1.09716652 B19=1.09855272 B20=1.09705887 A1=111.37371411 A2=111.42024806 A3=111.61441696 A4=111.42024806 A5=110.8350071 A6=108.92438432 A7=113.30649841 A8=110.91122675 A9=110.53031784 A10=110.91122675 A11=106.67310115 A12=108.92438432 A13=110.8350071 A14=109.62943236 A15=110.39755855 A16=109.08017927 A17=110.28869416 A18=109.62943236 A19=110.39755855 D1=54.53265877 D2=-55.16923013 D3=-54.53265877 D4=177.9284533 D5=-64.76674471 D6=73.32009289 D7=176.52342847 D8=-63.67133314 D9=56.13390525 D10=-171.05414207 D11=64.76674471 D12=-177.9284533 D13=-67.61205268 D14=175.6822825 D15=65.91901211 D16=-177.3303142 D17=67.61205268 D18=-175.6822825 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C7H13Br1\BESSELMAN\26-Jul-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H13Br 1-bromo-1- methylcyclohexane conformer 2\\0,1\C,-0.0170406135,-0.0033549741,0.007 6960852\C,-0.0123138634,-0.0107747759,1.5438054309\C,1.4198503391,-0.0 033549799,2.099287169\C,2.2378884312,1.1744888403,1.5319791387\C,2.240 8931258,1.1734073679,-0.0041131634\C,0.805971225,1.174488846,-0.552371 9777\H,0.8266160234,1.1495479856,-1.6478117049\H,0.3217665333,2.115339 2302,-0.2645511159\C,3.117537432,0.0757123015,-0.6063543415\H,4.144178 3595,0.1487432112,-0.2359181578\H,2.7301939274,-0.9151377057,-0.340255 3053\H,3.1400599417,0.1487432152,-1.6975496936\Br,3.0891869546,2.92624 57219,-0.5868779912\H,1.7955206507,2.1153392243,1.8806993404\H,3.26781 75942,1.1495479758,1.9056906886\H,1.9131666911,-0.9554684506,1.8606724 245\H,1.4050447181,0.0686477728,3.1938805022\H,-0.5442985437,0.8797474 093,1.9092707386\H,-0.5624513664,-0.8815718058,1.9217414442\H,0.382665 1525,-0.9554684445,-0.3671816559\H,-1.0440849533,0.0686477825,-0.37116 23249\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2846.3050304\RMSD=3.337 e-09\RMSF=5.648e-05\Dipole=-0.4935613,-0.8703804,0.339069\Quadrupole=0 .1862987,-0.6746824,0.4883837,-1.0675662,0.3930062,0.7334016\PG=CS [SG (C3H3Br1),X(C4H10)]\\@ The archive entry for this job was punched. ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 9 minutes 54.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 52.8 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 12:04:09 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/510048/Gau-26264.chk" ----------------------------------------------- C7H13Br 1-bromo-1-methylcyclohexane conformer 2 ----------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0170406135,-0.0033549741,0.0076960852 C,0,-0.0123138634,-0.0107747759,1.5438054309 C,0,1.4198503391,-0.0033549799,2.099287169 C,0,2.2378884312,1.1744888403,1.5319791387 C,0,2.2408931258,1.1734073679,-0.0041131634 C,0,0.805971225,1.174488846,-0.5523719777 H,0,0.8266160234,1.1495479856,-1.6478117049 H,0,0.3217665333,2.1153392302,-0.2645511159 C,0,3.117537432,0.0757123015,-0.6063543415 H,0,4.1441783595,0.1487432112,-0.2359181578 H,0,2.7301939274,-0.9151377057,-0.3402553053 H,0,3.1400599417,0.1487432152,-1.6975496936 Br,0,3.0891869546,2.9262457219,-0.5868779912 H,0,1.7955206507,2.1153392243,1.8806993404 H,0,3.2678175942,1.1495479758,1.9056906886 H,0,1.9131666911,-0.9554684506,1.8606724245 H,0,1.4050447181,0.0686477728,3.1938805022 H,0,-0.5442985437,0.8797474093,1.9092707386 H,0,-0.5624513664,-0.8815718058,1.9217414442 H,0,0.3826651525,-0.9554684445,-0.3671816559 H,0,-1.0440849533,0.0686477825,-0.3711623249 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5422 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0986 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5361 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.0998 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.0972 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5422 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0986 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0971 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5361 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.0966 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.0959 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5361 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.5284 calculate D2E/DX2 analytically ! ! R16 R(5,13) 2.0326 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0959 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0966 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0939 calculate D2E/DX2 analytically ! ! R20 R(9,11) 1.0966 calculate D2E/DX2 analytically ! ! R21 R(9,12) 1.0939 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.4202 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.6294 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 110.3976 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 110.1109 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 108.9089 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.2402 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3737 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 109.0802 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 110.2887 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 109.0802 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 110.2887 calculate D2E/DX2 analytically ! ! A12 A(18,2,19) 106.5971 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.4202 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 109.6294 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 110.3976 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 110.1109 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 108.9089 calculate D2E/DX2 analytically ! ! A18 A(16,3,17) 106.2402 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.6144 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 108.9244 calculate D2E/DX2 analytically ! ! A21 A(3,4,15) 110.835 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 108.6266 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 109.825 calculate D2E/DX2 analytically ! ! A24 A(14,4,15) 106.8699 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.7989 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 113.3065 calculate D2E/DX2 analytically ! ! A27 A(4,5,13) 106.6731 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 113.3065 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 106.6731 calculate D2E/DX2 analytically ! ! A30 A(9,5,13) 105.4849 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.6144 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.835 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 108.9244 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 109.825 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 108.6266 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.8699 calculate D2E/DX2 analytically ! ! A37 A(5,9,10) 110.9112 calculate D2E/DX2 analytically ! ! A38 A(5,9,11) 110.5303 calculate D2E/DX2 analytically ! ! A39 A(5,9,12) 110.9112 calculate D2E/DX2 analytically ! ! A40 A(10,9,11) 108.0382 calculate D2E/DX2 analytically ! ! A41 A(10,9,12) 108.3028 calculate D2E/DX2 analytically ! ! A42 A(11,9,12) 108.0382 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.5327 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) 65.919 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) -177.3303 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 67.6121 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,18) -171.9363 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -55.1856 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -175.6823 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,18) -55.2306 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,19) 61.5201 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 55.1692 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.9285 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -64.7667 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) -66.6971 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) 56.0621 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,8) 173.3669 calculate D2E/DX2 analytically ! ! D16 D(21,1,6,5) 177.1837 calculate D2E/DX2 analytically ! ! D17 D(21,1,6,7) -60.0571 calculate D2E/DX2 analytically ! ! D18 D(21,1,6,8) 57.2477 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.5327 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,16) -67.6121 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,17) 175.6823 calculate D2E/DX2 analytically ! ! D22 D(18,2,3,4) -65.919 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,16) 171.9363 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,17) 55.2306 calculate D2E/DX2 analytically ! ! D25 D(19,2,3,4) 177.3303 calculate D2E/DX2 analytically ! ! D26 D(19,2,3,16) 55.1856 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,17) -61.5201 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -55.1692 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,14) 64.7667 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,15) -177.9285 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 66.6971 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -173.3669 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,15) -56.0621 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,5) -177.1837 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,14) -57.2477 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,15) 60.0571 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 55.3233 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -73.3201 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,13) 171.0541 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,6) -64.7879 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,9) 166.5687 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,13) 50.943 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,6) 178.6577 calculate D2E/DX2 analytically ! ! D44 D(15,4,5,9) 50.0144 calculate D2E/DX2 analytically ! ! D45 D(15,4,5,13) -65.6114 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -55.3233 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -178.6577 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 64.7879 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 73.3201 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -50.0144 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -166.5687 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,1) -171.0541 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,7) 65.6114 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,8) -50.943 calculate D2E/DX2 analytically ! ! D55 D(4,5,9,10) -56.1339 calculate D2E/DX2 analytically ! ! D56 D(4,5,9,11) 63.6713 calculate D2E/DX2 analytically ! ! D57 D(4,5,9,12) -176.5234 calculate D2E/DX2 analytically ! ! D58 D(6,5,9,10) 176.5234 calculate D2E/DX2 analytically ! ! D59 D(6,5,9,11) -63.6713 calculate D2E/DX2 analytically ! ! D60 D(6,5,9,12) 56.1339 calculate D2E/DX2 analytically ! ! D61 D(13,5,9,10) 60.1948 calculate D2E/DX2 analytically ! ! D62 D(13,5,9,11) 180.0 calculate D2E/DX2 analytically ! ! D63 D(13,5,9,12) -60.1948 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 -0.017041 -0.003355 0.007696 2 6 0 -0.012314 -0.010775 1.543805 3 6 0 1.419850 -0.003355 2.099287 4 6 0 2.237888 1.174489 1.531979 5 6 0 2.240893 1.173407 -0.004113 6 6 0 0.805971 1.174489 -0.552372 7 1 0 0.826616 1.149548 -1.647812 8 1 0 0.321767 2.115339 -0.264551 9 6 0 3.117537 0.075712 -0.606354 10 1 0 4.144178 0.148743 -0.235918 11 1 0 2.730194 -0.915138 -0.340255 12 1 0 3.140060 0.148743 -1.697550 13 35 0 3.089187 2.926246 -0.586878 14 1 0 1.795521 2.115339 1.880699 15 1 0 3.267818 1.149548 1.905691 16 1 0 1.913167 -0.955468 1.860672 17 1 0 1.405045 0.068648 3.193881 18 1 0 -0.544299 0.879747 1.909271 19 1 0 -0.562451 -0.881572 1.921741 20 1 0 0.382665 -0.955468 -0.367182 21 1 0 -1.044085 0.068648 -0.371162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536135 0.000000 3 C 2.537599 1.536135 0.000000 4 C 2.965714 2.543305 1.542187 0.000000 5 C 2.546208 2.979141 2.546208 1.536096 0.000000 6 C 1.542187 2.543305 2.965714 2.528815 1.536096 7 H 2.186698 3.498081 3.965080 3.478991 2.168523 8 H 2.162816 2.811072 3.358926 2.790026 2.153627 9 C 3.195135 3.798241 3.195135 2.559993 1.528442 10 H 4.171118 4.524300 3.591418 2.794916 2.173974 11 H 2.915427 3.448029 2.915427 2.848537 2.171273 12 H 3.591418 4.524300 4.171118 3.506554 2.173974 13 Br 4.311001 4.773385 4.311001 2.878006 2.032648 14 H 3.358926 2.811072 2.162816 1.096583 2.153627 15 H 3.965080 3.498081 2.186698 1.095918 2.168523 16 H 2.840025 2.168024 1.098553 2.179496 2.849025 17 H 3.489883 2.176686 1.097059 2.162968 3.485154 18 H 2.161910 1.099819 2.161910 2.823081 3.391838 19 H 2.175387 1.097167 2.175387 3.495884 3.973738 20 H 1.098553 2.168024 2.840025 3.403731 2.849025 21 H 1.097059 2.176686 3.489883 3.951731 3.485154 6 7 8 9 10 6 C 0.000000 7 H 1.095918 0.000000 8 H 1.096583 1.760976 0.000000 9 C 2.559993 2.736070 3.477534 0.000000 10 H 3.506554 3.741828 4.298738 1.093868 0.000000 11 H 2.848537 3.097780 3.871698 1.096644 1.772592 12 H 2.794916 2.521132 3.723407 1.093868 1.773308 13 Br 2.878006 3.066180 2.901737 2.850741 2.991772 14 H 2.790026 3.784431 2.602701 3.477534 3.723407 15 H 3.478991 4.311246 3.784431 2.736070 2.521132 16 H 3.403731 4.233338 4.059432 2.932587 3.254595 17 H 3.951731 4.994488 4.162113 4.168269 4.390078 18 H 2.823081 3.821653 2.646178 4.514852 5.207496 19 H 3.495884 4.335512 3.813554 4.566178 5.279148 20 H 2.179496 2.503637 3.073126 2.932587 3.922435 21 H 2.162968 2.509522 2.462897 4.168269 5.190644 11 12 13 14 15 11 H 0.000000 12 H 1.772592 0.000000 13 Br 3.865996 2.991772 0.000000 14 H 3.871698 4.298738 2.901737 0.000000 15 H 3.097780 3.741828 3.066180 1.760976 0.000000 16 H 2.348030 3.922435 4.737218 3.073126 2.503637 17 H 3.900509 5.190644 5.029546 2.462897 2.509522 18 H 4.359390 5.207496 4.860157 2.646178 3.821653 19 H 3.994905 5.279148 5.841841 3.813554 4.335512 20 H 2.348030 3.254595 4.737218 4.059432 4.233338 21 H 3.900509 4.390078 5.029546 4.162113 4.994488 16 17 18 19 20 16 H 0.000000 17 H 1.756259 0.000000 18 H 3.067493 2.471446 0.000000 19 H 2.477473 2.528299 1.761457 0.000000 20 H 2.702919 3.843857 3.067493 2.477473 0.000000 21 H 3.843857 4.325248 2.471446 2.528299 1.756259 21 21 H 0.000000 Stoichiometry C7H13Br Framework group CS[SG(C3H3Br),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330714 2.146624 1.268800 2 6 0 -0.987266 2.711245 -0.000000 3 6 0 -0.330714 2.146624 -1.268800 4 6 0 -0.330714 0.604443 -1.264408 5 6 0 0.336186 0.042208 -0.000000 6 6 0 -0.330714 0.604443 1.264408 7 1 0 0.172124 0.212110 2.155623 8 1 0 -1.367329 0.248693 1.301350 9 6 0 1.857069 0.194025 -0.000000 10 1 0 2.296011 -0.272583 -0.886654 11 1 0 2.137754 1.254139 -0.000000 12 1 0 2.296011 -0.272583 0.886654 13 35 0 -0.009248 -1.960873 0.000000 14 1 0 -1.367329 0.248693 -1.301350 15 1 0 0.172124 0.212110 -2.155623 16 1 0 0.697628 2.524114 -1.351459 17 1 0 -0.859888 2.499598 -2.162624 18 1 0 -2.055050 2.447734 0.000000 19 1 0 -0.934923 3.807162 -0.000000 20 1 0 0.697628 2.524114 1.351459 21 1 0 -0.859888 2.499598 2.162624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7466709 0.7911349 0.7613847 Standard basis: 6-31G(d) (6D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 629.6788246863 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.41D-04 NBF= 101 60 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 101 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/510048/Gau-26264.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=127805846. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2846.30503044 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 161 NBasis= 161 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 161 NOA= 45 NOB= 45 NVA= 116 NVB= 116 **** Warning!!: The largest alpha MO coefficient is 0.19742094D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=127814514. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 1.16D-14 2.22D-09 XBig12= 8.47D+01 5.40D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.16D-14 2.22D-09 XBig12= 8.75D+00 6.49D-01. 45 vectors produced by pass 2 Test12= 1.16D-14 2.22D-09 XBig12= 2.31D-01 6.88D-02. 45 vectors produced by pass 3 Test12= 1.16D-14 2.22D-09 XBig12= 1.05D-03 3.59D-03. 45 vectors produced by pass 4 Test12= 1.16D-14 2.22D-09 XBig12= 1.55D-06 1.45D-04. 30 vectors produced by pass 5 Test12= 1.16D-14 2.22D-09 XBig12= 1.40D-09 4.05D-06. 4 vectors produced by pass 6 Test12= 1.16D-14 2.22D-09 XBig12= 1.24D-12 1.49D-07. 1 vectors produced by pass 7 Test12= 1.16D-14 2.22D-09 XBig12= 1.35D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 260 with 45 vectors. Isotropic polarizability for W= 0.000000 88.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.88031 -61.84213 -56.36253 -56.35878 -56.35878 Alpha occ. eigenvalues -- -10.25039 -10.19021 -10.19020 -10.18943 -10.18943 Alpha occ. eigenvalues -- -10.18702 -10.18631 -8.55259 -6.50540 -6.49396 Alpha occ. eigenvalues -- -6.49393 -2.62116 -2.61798 -2.61797 -2.60883 Alpha occ. eigenvalues -- -2.60883 -0.85410 -0.78477 -0.74975 -0.71498 Alpha occ. eigenvalues -- -0.69077 -0.62027 -0.59163 -0.53536 -0.48142 Alpha occ. eigenvalues -- -0.46027 -0.45093 -0.43532 -0.41626 -0.41132 Alpha occ. eigenvalues -- -0.38642 -0.37274 -0.36030 -0.35361 -0.34719 Alpha occ. eigenvalues -- -0.32251 -0.31198 -0.30198 -0.25963 -0.25943 Alpha virt. eigenvalues -- -0.00232 0.07590 0.10988 0.12449 0.12672 Alpha virt. eigenvalues -- 0.13795 0.14108 0.15699 0.16944 0.17043 Alpha virt. eigenvalues -- 0.17664 0.18021 0.19409 0.20757 0.22036 Alpha virt. eigenvalues -- 0.22614 0.23879 0.24632 0.25129 0.27241 Alpha virt. eigenvalues -- 0.27750 0.31660 0.43676 0.44208 0.45862 Alpha virt. eigenvalues -- 0.47421 0.47804 0.51593 0.51604 0.51927 Alpha virt. eigenvalues -- 0.52776 0.53820 0.56688 0.57863 0.60433 Alpha virt. eigenvalues -- 0.63371 0.63866 0.64764 0.66915 0.69784 Alpha virt. eigenvalues -- 0.72341 0.74008 0.77159 0.77341 0.81393 Alpha virt. eigenvalues -- 0.83363 0.84167 0.86314 0.87419 0.87428 Alpha virt. eigenvalues -- 0.89164 0.89669 0.90231 0.93757 0.94042 Alpha virt. eigenvalues -- 0.94273 0.94816 0.96049 0.97394 0.98205 Alpha virt. eigenvalues -- 1.01225 1.07372 1.14125 1.15356 1.19326 Alpha virt. eigenvalues -- 1.28580 1.36467 1.39774 1.39954 1.52799 Alpha virt. eigenvalues -- 1.57640 1.57695 1.60616 1.66542 1.67462 Alpha virt. eigenvalues -- 1.71971 1.75896 1.80874 1.85393 1.88198 Alpha virt. eigenvalues -- 1.88844 1.89844 1.94328 1.98886 2.00048 Alpha virt. eigenvalues -- 2.02076 2.03061 2.06775 2.11341 2.12643 Alpha virt. eigenvalues -- 2.14146 2.26027 2.28732 2.31531 2.32838 Alpha virt. eigenvalues -- 2.35897 2.36181 2.39788 2.40315 2.46243 Alpha virt. eigenvalues -- 2.53146 2.63599 2.65284 2.68726 2.70750 Alpha virt. eigenvalues -- 2.72457 2.77314 4.10290 4.21237 4.24765 Alpha virt. eigenvalues -- 4.36741 4.54441 4.55081 4.63638 8.67875 Alpha virt. eigenvalues -- 73.60916 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039247 0.380999 -0.046467 -0.013748 -0.032855 0.345839 2 C 0.380999 4.995497 0.380999 -0.041809 -0.013725 -0.041809 3 C -0.046467 0.380999 5.039247 0.345839 -0.032855 -0.013748 4 C -0.013748 -0.041809 0.345839 5.095077 0.370340 -0.051653 5 C -0.032855 -0.013725 -0.032855 0.370340 4.903607 0.370340 6 C 0.345839 -0.041809 -0.013748 -0.051653 0.370340 5.095077 7 H -0.031386 0.004498 0.000005 0.005495 -0.034103 0.367354 8 H -0.038192 -0.004352 -0.000443 -0.005070 -0.036813 0.370767 9 C -0.003336 -0.001028 -0.003336 -0.058604 0.363180 -0.058604 10 H -0.000031 0.000028 -0.000077 -0.004354 -0.028894 0.005091 11 H 0.001528 -0.000371 0.001528 -0.004091 -0.029680 -0.004091 12 H -0.000077 0.000028 -0.000031 0.005091 -0.028894 -0.004354 13 Br 0.004916 -0.000038 0.004916 -0.056002 0.262872 -0.056002 14 H -0.000443 -0.004352 -0.038192 0.370767 -0.036813 -0.005070 15 H 0.000005 0.004498 -0.031386 0.367354 -0.034103 0.005495 16 H -0.004152 -0.040472 0.371522 -0.037984 -0.006675 -0.000478 17 H 0.004727 -0.031547 0.369766 -0.030155 0.004328 0.000090 18 H -0.041427 0.373188 -0.041427 -0.003629 -0.001244 -0.003629 19 H -0.032268 0.369166 -0.032268 0.004502 0.000322 0.004502 20 H 0.371522 -0.040472 -0.004152 -0.000478 -0.006675 -0.037984 21 H 0.369766 -0.031547 0.004727 0.000090 0.004328 -0.030155 7 8 9 10 11 12 1 C -0.031386 -0.038192 -0.003336 -0.000031 0.001528 -0.000077 2 C 0.004498 -0.004352 -0.001028 0.000028 -0.000371 0.000028 3 C 0.000005 -0.000443 -0.003336 -0.000077 0.001528 -0.000031 4 C 0.005495 -0.005070 -0.058604 -0.004354 -0.004091 0.005091 5 C -0.034103 -0.036813 0.363180 -0.028894 -0.029680 -0.028894 6 C 0.367354 0.370767 -0.058604 0.005091 -0.004091 -0.004354 7 H 0.582504 -0.033440 -0.006838 -0.000017 -0.000046 0.004742 8 H -0.033440 0.580666 0.005993 -0.000162 -0.000083 -0.000011 9 C -0.006838 0.005993 5.169800 0.371043 0.353665 0.371043 10 H -0.000017 -0.000162 0.371043 0.545153 -0.028695 -0.027235 11 H -0.000046 -0.000083 0.353665 -0.028695 0.575319 -0.028695 12 H 0.004742 -0.000011 0.371043 -0.027235 -0.028695 0.545153 13 Br -0.000074 -0.001510 -0.060891 -0.001628 0.005534 -0.001628 14 H -0.000091 0.004237 0.005993 -0.000011 -0.000083 -0.000162 15 H -0.000162 -0.000091 -0.006838 0.004742 -0.000046 -0.000017 16 H -0.000023 0.000113 0.002664 0.000204 0.003116 -0.000079 17 H 0.000012 -0.000048 -0.000017 -0.000025 -0.000027 0.000002 18 H -0.000042 0.004840 0.000087 0.000001 0.000004 0.000001 19 H -0.000149 -0.000012 -0.000011 -0.000001 -0.000019 -0.000001 20 H -0.003678 0.005483 0.002664 -0.000079 0.003116 0.000204 21 H -0.002467 -0.004816 -0.000017 0.000002 -0.000027 -0.000025 13 14 15 16 17 18 1 C 0.004916 -0.000443 0.000005 -0.004152 0.004727 -0.041427 2 C -0.000038 -0.004352 0.004498 -0.040472 -0.031547 0.373188 3 C 0.004916 -0.038192 -0.031386 0.371522 0.369766 -0.041427 4 C -0.056002 0.370767 0.367354 -0.037984 -0.030155 -0.003629 5 C 0.262872 -0.036813 -0.034103 -0.006675 0.004328 -0.001244 6 C -0.056002 -0.005070 0.005495 -0.000478 0.000090 -0.003629 7 H -0.000074 -0.000091 -0.000162 -0.000023 0.000012 -0.000042 8 H -0.001510 0.004237 -0.000091 0.000113 -0.000048 0.004840 9 C -0.060891 0.005993 -0.006838 0.002664 -0.000017 0.000087 10 H -0.001628 -0.000011 0.004742 0.000204 -0.000025 0.000001 11 H 0.005534 -0.000083 -0.000046 0.003116 -0.000027 0.000004 12 H -0.001628 -0.000162 -0.000017 -0.000079 0.000002 0.000001 13 Br 35.090155 -0.001510 -0.000074 -0.000060 -0.000130 -0.000090 14 H -0.001510 0.580666 -0.033440 0.005483 -0.004816 0.004840 15 H -0.000074 -0.033440 0.582504 -0.003678 -0.002467 -0.000042 16 H -0.000060 0.005483 -0.003678 0.604980 -0.035852 0.005831 17 H -0.000130 -0.004816 -0.002467 -0.035852 0.590955 -0.004648 18 H -0.000090 0.004840 -0.000042 0.005831 -0.004648 0.607958 19 H 0.000008 -0.000012 -0.000149 -0.004249 -0.001993 -0.036037 20 H -0.000060 0.000113 -0.000023 0.003554 -0.000047 0.005831 21 H -0.000130 -0.000048 0.000012 -0.000047 -0.000159 -0.004648 19 20 21 1 C -0.032268 0.371522 0.369766 2 C 0.369166 -0.040472 -0.031547 3 C -0.032268 -0.004152 0.004727 4 C 0.004502 -0.000478 0.000090 5 C 0.000322 -0.006675 0.004328 6 C 0.004502 -0.037984 -0.030155 7 H -0.000149 -0.003678 -0.002467 8 H -0.000012 0.005483 -0.004816 9 C -0.000011 0.002664 -0.000017 10 H -0.000001 -0.000079 0.000002 11 H -0.000019 0.003116 -0.000027 12 H -0.000001 0.000204 -0.000025 13 Br 0.000008 -0.000060 -0.000130 14 H -0.000012 0.000113 -0.000048 15 H -0.000149 -0.000023 0.000012 16 H -0.004249 0.003554 -0.000047 17 H -0.001993 -0.000047 -0.000159 18 H -0.036037 0.005831 -0.004648 19 H 0.598758 -0.004249 -0.001993 20 H -0.004249 0.604980 -0.035852 21 H -0.001993 -0.035852 0.590955 Mulliken charges: 1 1 C -0.274167 2 C -0.257379 3 C -0.274167 4 C -0.256978 5 C 0.044011 6 C -0.256978 7 H 0.147909 8 H 0.152946 9 C -0.446611 10 H 0.164945 11 H 0.152144 12 H 0.164945 13 Br -0.188573 14 H 0.152946 15 H 0.147909 16 H 0.136282 17 H 0.142050 18 H 0.134281 19 H 0.136153 20 H 0.136282 21 H 0.142050 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004165 2 C 0.013055 3 C 0.004165 4 C 0.043877 5 C 0.044011 6 C 0.043877 9 C 0.035423 13 Br -0.188573 APT charges: 1 1 C 0.124341 2 C 0.111872 3 C 0.124341 4 C 0.007635 5 C 0.483577 6 C 0.007635 7 H -0.030611 8 H -0.020494 9 C -0.026486 10 H 0.002877 11 H -0.010197 12 H 0.002877 13 Br -0.418024 14 H -0.020494 15 H -0.030611 16 H -0.043493 17 H -0.060835 18 H -0.045559 19 H -0.054025 20 H -0.043493 21 H -0.060835 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020013 2 C 0.012288 3 C 0.020013 4 C -0.043470 5 C 0.483577 6 C -0.043470 9 C -0.030928 13 Br -0.418024 Electronic spatial extent (au): = 1599.7253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2656 Y= 2.6721 Z= 0.0000 Tot= 2.6853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1949 YY= -65.7628 ZZ= -62.4488 XY= -0.1016 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2740 YY= -2.2940 ZZ= 1.0200 XY= -0.1016 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0525 YYY= -56.5060 ZZZ= 0.0000 XYY= -1.1423 XXY= -18.9938 XXZ= 0.0000 XZZ= 0.0172 YZZ= -18.6075 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -336.8685 YYYY= -1209.8483 ZZZZ= -378.9847 XXXY= 80.2178 XXXZ= 0.0000 YYYX= 86.5329 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -263.5414 XXZZ= -117.5545 YYZZ= -271.9049 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 22.8361 N-N= 6.296788246863D+02 E-N=-8.027855750142D+03 KE= 2.827768228427D+03 Symmetry A' KE= 2.367757871370D+03 Symmetry A" KE= 4.600103570571D+02 Exact polarizability: 78.120 -1.955 107.489 0.000 -0.000 79.823 Approx polarizability: 117.689 5.211 152.453 0.000 0.000 114.583 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0089 -0.0088 -0.0085 0.9525 7.3553 12.4707 Low frequencies --- 135.3067 196.1345 219.2181 Diagonal vibrational polarizability: 1.3309199 8.4234413 1.1417967 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 -- 135.3065 196.1332 219.2174 Red. masses -- 2.9645 3.3456 1.6287 Frc consts -- 0.0320 0.0758 0.0461 IR Inten -- 0.3369 0.4745 0.2310 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 0.12 0.11 -0.06 0.10 -0.04 -0.01 2 6 0.19 0.14 0.00 -0.00 0.00 -0.04 -0.00 0.00 0.07 3 6 0.03 -0.01 -0.02 -0.12 -0.11 -0.06 -0.10 0.04 -0.01 4 6 -0.16 -0.01 0.02 -0.03 -0.09 0.11 0.06 0.03 -0.08 5 6 -0.12 -0.00 -0.00 -0.00 -0.00 0.14 0.00 0.00 -0.05 6 6 -0.16 -0.01 -0.02 0.03 0.09 0.11 -0.06 -0.03 -0.08 7 1 -0.26 -0.09 0.00 0.05 0.16 0.14 -0.18 -0.14 -0.06 8 1 -0.20 0.09 -0.11 0.02 0.15 0.18 -0.11 0.09 -0.20 9 6 -0.13 0.08 0.00 -0.00 0.00 0.22 0.00 -0.00 0.06 10 1 -0.11 0.10 0.00 0.07 -0.02 0.26 0.09 -0.32 0.27 11 1 -0.18 0.09 0.00 -0.00 0.00 0.22 0.00 -0.00 -0.31 12 1 -0.11 0.10 -0.00 -0.07 0.02 0.26 -0.09 0.32 0.27 13 35 0.05 -0.04 0.00 0.00 -0.00 -0.08 0.00 -0.00 0.02 14 1 -0.20 0.09 0.11 -0.02 -0.15 0.18 0.11 -0.09 -0.20 15 1 -0.26 -0.09 -0.00 -0.05 -0.16 0.14 0.18 0.14 -0.06 16 1 0.08 -0.15 -0.12 -0.15 -0.06 -0.22 -0.15 0.14 -0.12 17 1 0.02 0.04 0.01 -0.25 -0.24 -0.03 -0.23 0.00 0.05 18 1 0.13 0.40 0.00 0.00 -0.00 0.09 -0.00 0.00 0.17 19 1 0.46 0.13 -0.00 -0.00 0.00 -0.14 0.00 0.00 0.07 20 1 0.08 -0.15 0.12 0.15 0.06 -0.22 0.15 -0.14 -0.12 21 1 0.02 0.04 -0.01 0.25 0.24 -0.03 0.23 -0.00 0.05 4 5 6 A' A" A' Frequencies -- 251.1343 273.8265 293.2838 Red. masses -- 5.5943 1.2013 3.3053 Frc consts -- 0.2079 0.0531 0.1675 IR Inten -- 4.9683 0.0344 4.5002 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.21 0.06 0.06 -0.02 -0.02 0.03 0.02 0.02 2 6 0.13 -0.20 0.00 -0.00 -0.00 0.02 0.03 -0.02 -0.00 3 6 0.03 -0.21 -0.06 -0.06 0.02 -0.02 0.03 0.02 -0.02 4 6 -0.02 -0.18 -0.01 0.02 0.01 -0.04 0.08 0.01 -0.02 5 6 0.02 -0.06 0.00 0.00 0.00 -0.03 0.06 0.04 0.00 6 6 -0.02 -0.18 0.01 -0.02 -0.01 -0.04 0.08 0.01 0.02 7 1 -0.05 -0.26 -0.00 -0.07 -0.06 -0.04 0.13 0.03 -0.00 8 1 -0.02 -0.18 -0.05 -0.04 0.04 -0.09 0.09 -0.02 0.07 9 6 0.01 0.15 0.00 0.00 0.00 0.04 0.02 0.34 -0.00 10 1 0.08 0.22 -0.00 0.01 0.46 -0.20 0.16 0.48 -0.01 11 1 -0.14 0.19 -0.00 -0.00 0.00 0.60 -0.27 0.42 -0.00 12 1 0.08 0.22 0.00 -0.01 -0.46 -0.20 0.16 0.48 0.01 13 35 -0.03 0.15 -0.00 -0.00 -0.00 0.01 -0.05 -0.08 -0.00 14 1 -0.02 -0.18 0.05 0.04 -0.04 -0.09 0.09 -0.02 -0.07 15 1 -0.05 -0.26 0.00 0.07 0.06 -0.04 0.13 0.03 0.00 16 1 0.03 -0.24 -0.17 -0.07 0.06 -0.07 0.01 0.06 -0.05 17 1 -0.06 -0.19 0.00 -0.12 0.00 0.02 -0.02 -0.01 0.00 18 1 0.11 -0.11 0.00 0.00 -0.00 0.08 0.04 -0.06 -0.00 19 1 0.21 -0.20 -0.00 -0.00 -0.00 0.03 -0.02 -0.01 -0.00 20 1 0.03 -0.24 0.17 0.07 -0.06 -0.07 0.01 0.06 0.05 21 1 -0.06 -0.19 -0.00 0.12 -0.00 0.02 -0.02 -0.01 -0.00 7 8 9 A' A" A' Frequencies -- 325.9561 394.4608 412.3767 Red. masses -- 2.0066 2.0861 1.9925 Frc consts -- 0.1256 0.1912 0.1996 IR Inten -- 0.3675 0.0019 0.4488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.04 -0.01 -0.07 -0.05 0.03 -0.01 -0.07 2 6 0.05 0.13 -0.00 -0.00 -0.00 -0.02 -0.07 0.01 -0.00 3 6 -0.12 -0.01 -0.04 0.01 0.07 -0.05 0.03 -0.01 0.07 4 6 0.03 -0.02 0.04 -0.13 0.07 -0.04 -0.07 -0.01 0.11 5 6 0.12 0.01 -0.00 -0.00 -0.00 -0.11 0.11 -0.01 0.00 6 6 0.03 -0.02 -0.04 0.13 -0.07 -0.04 -0.07 -0.01 -0.11 7 1 -0.01 0.02 0.00 0.36 0.02 -0.13 -0.35 -0.08 0.01 8 1 0.06 -0.12 -0.11 0.18 -0.19 0.19 -0.12 0.09 -0.41 9 6 0.13 -0.03 0.00 -0.00 0.00 0.15 0.14 0.04 -0.00 10 1 0.12 -0.04 -0.00 0.25 -0.04 0.29 0.15 0.05 -0.00 11 1 0.14 -0.03 0.00 -0.00 0.00 0.20 0.11 0.05 -0.00 12 1 0.12 -0.04 0.00 -0.25 0.04 0.29 0.15 0.05 0.00 13 35 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 14 1 0.06 -0.12 0.11 -0.18 0.19 0.19 -0.12 0.09 0.41 15 1 -0.01 0.02 -0.00 -0.36 -0.02 -0.13 -0.35 -0.08 -0.01 16 1 -0.17 0.06 -0.28 0.04 -0.00 -0.01 0.07 -0.08 0.22 17 1 -0.32 -0.14 0.02 0.04 0.14 -0.04 0.18 0.01 -0.01 18 1 -0.02 0.44 0.00 -0.00 0.00 -0.07 -0.05 -0.06 -0.00 19 1 0.36 0.11 -0.00 0.00 -0.00 0.08 -0.13 0.02 0.00 20 1 -0.17 0.06 0.28 -0.04 0.00 -0.01 0.07 -0.08 -0.22 21 1 -0.32 -0.14 -0.02 -0.04 -0.14 -0.04 0.18 0.01 0.01 10 11 12 A" A' A' Frequencies -- 457.1678 502.6698 650.5313 Red. masses -- 3.1443 1.7866 2.3329 Frc consts -- 0.3872 0.2660 0.5817 IR Inten -- 0.0715 4.2625 18.1350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.16 0.13 -0.02 -0.04 -0.11 -0.03 -0.04 0.03 2 6 -0.00 -0.00 0.09 -0.07 0.12 0.00 -0.01 -0.04 -0.00 3 6 0.00 -0.16 0.13 -0.02 -0.04 0.11 -0.03 -0.04 -0.03 4 6 -0.06 -0.14 -0.13 0.04 -0.05 0.01 -0.07 -0.01 -0.12 5 6 0.00 0.00 -0.14 -0.02 -0.10 0.00 0.01 0.23 0.00 6 6 0.06 0.14 -0.13 0.04 -0.05 -0.01 -0.07 -0.01 0.12 7 1 0.02 0.01 -0.17 0.21 0.11 -0.03 0.06 -0.01 0.05 8 1 0.03 0.22 -0.15 0.08 -0.15 0.19 -0.03 -0.13 0.15 9 6 0.00 0.00 0.04 -0.04 0.02 -0.00 0.12 0.04 0.00 10 1 0.19 0.01 0.13 0.02 0.07 -0.00 -0.02 -0.12 0.01 11 1 0.00 -0.00 0.14 -0.15 0.05 0.00 0.48 -0.06 -0.00 12 1 -0.19 -0.01 0.13 0.02 0.07 0.00 -0.02 -0.12 -0.01 13 35 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 14 1 -0.03 -0.22 -0.15 0.08 -0.15 -0.19 -0.03 -0.13 -0.15 15 1 -0.02 -0.01 -0.17 0.21 0.11 0.03 0.06 -0.01 -0.05 16 1 0.07 -0.30 0.28 0.02 -0.10 0.32 0.06 -0.22 0.23 17 1 0.17 0.05 0.11 0.22 -0.01 -0.01 0.22 0.21 -0.07 18 1 -0.00 -0.00 0.15 -0.15 0.45 -0.00 -0.07 0.21 -0.00 19 1 -0.00 -0.00 -0.14 0.30 0.11 -0.00 0.25 -0.05 -0.00 20 1 -0.07 0.30 0.28 0.02 -0.10 -0.32 0.06 -0.22 -0.23 21 1 -0.17 -0.05 0.11 0.22 -0.01 0.01 0.22 0.21 0.07 13 14 15 A' A" A' Frequencies -- 766.2089 801.1581 839.4127 Red. masses -- 3.4992 1.4468 2.4564 Frc consts -- 1.2103 0.5471 1.0198 IR Inten -- 23.3542 0.5665 1.2132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.08 0.08 -0.03 -0.04 0.04 0.01 0.17 2 6 0.02 -0.06 -0.00 0.00 -0.00 -0.05 -0.16 0.11 -0.00 3 6 0.00 -0.09 0.08 -0.08 0.03 -0.04 0.04 0.01 -0.17 4 6 0.09 0.03 0.17 -0.08 0.03 0.02 0.07 -0.07 -0.02 5 6 -0.01 0.29 0.00 0.00 -0.00 0.07 0.03 0.05 0.00 6 6 0.09 0.03 -0.17 0.08 -0.03 0.02 0.07 -0.07 0.02 7 1 0.13 -0.01 -0.22 -0.22 -0.16 0.13 -0.11 -0.38 -0.01 8 1 0.11 -0.02 -0.19 -0.02 0.20 -0.23 0.02 0.04 -0.22 9 6 -0.18 0.03 0.00 0.00 -0.00 0.01 -0.09 -0.01 0.00 10 1 -0.37 -0.15 0.01 -0.05 -0.01 -0.01 -0.09 -0.00 -0.00 11 1 0.20 -0.07 -0.00 -0.00 0.00 -0.01 -0.11 -0.01 0.00 12 1 -0.37 -0.15 -0.01 0.05 0.01 -0.01 -0.09 -0.00 0.00 13 35 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.11 -0.02 0.19 0.02 -0.20 -0.23 0.02 0.04 0.22 15 1 0.13 -0.01 0.22 0.22 0.16 0.13 -0.11 -0.38 0.01 16 1 -0.04 0.00 0.01 0.04 -0.20 0.30 0.04 0.07 0.05 17 1 -0.07 -0.25 0.06 0.28 0.21 -0.18 0.23 -0.05 -0.31 18 1 -0.01 0.07 -0.00 0.00 0.00 0.10 -0.19 0.24 -0.00 19 1 0.18 -0.08 -0.00 0.00 -0.00 0.02 -0.02 0.10 0.00 20 1 -0.04 0.00 -0.01 -0.04 0.20 0.30 0.04 0.07 -0.05 21 1 -0.07 -0.25 -0.06 -0.28 -0.21 -0.18 0.23 -0.05 0.31 16 17 18 A' A" A" Frequencies -- 867.2432 894.4994 957.3452 Red. masses -- 1.5375 2.2556 1.3761 Frc consts -- 0.6813 1.0633 0.7431 IR Inten -- 0.4326 1.3090 0.5906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.02 0.10 0.08 0.07 0.03 -0.00 2 6 -0.02 -0.16 -0.00 0.00 0.00 -0.14 -0.00 0.00 -0.03 3 6 -0.02 -0.01 0.01 -0.02 -0.10 0.08 -0.07 -0.03 -0.00 4 6 0.04 0.07 -0.05 -0.01 0.14 0.07 0.09 0.04 -0.02 5 6 0.02 -0.04 -0.00 -0.00 -0.00 -0.10 0.00 0.00 -0.02 6 6 0.04 0.07 0.05 0.01 -0.14 0.07 -0.09 -0.04 -0.02 7 1 -0.20 -0.05 0.13 -0.08 -0.40 0.01 0.22 0.07 -0.15 8 1 -0.03 0.24 -0.15 -0.02 -0.09 -0.10 -0.04 -0.14 0.29 9 6 -0.03 -0.03 0.00 0.00 0.00 -0.04 -0.00 -0.00 0.03 10 1 0.04 0.06 -0.01 0.24 0.01 0.07 -0.15 0.00 -0.05 11 1 -0.20 0.02 -0.00 0.00 0.00 0.09 -0.00 -0.00 -0.08 12 1 0.04 0.06 0.01 -0.24 -0.01 0.07 0.15 -0.00 -0.05 13 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.03 0.24 0.15 0.02 0.09 -0.10 0.04 0.14 0.29 15 1 -0.20 -0.05 -0.13 0.08 0.40 0.01 -0.22 -0.07 -0.15 16 1 -0.07 0.17 0.15 -0.04 -0.06 -0.03 -0.08 0.08 0.34 17 1 -0.03 0.08 0.05 -0.07 -0.28 0.03 0.18 -0.00 -0.14 18 1 -0.14 0.38 -0.00 0.00 -0.00 -0.17 0.00 -0.00 0.35 19 1 0.54 -0.18 -0.00 -0.00 0.00 -0.42 -0.00 -0.00 -0.25 20 1 -0.07 0.17 -0.15 0.04 0.06 -0.03 0.08 -0.08 0.34 21 1 -0.03 0.08 -0.05 0.07 0.28 0.03 -0.18 0.00 -0.14 19 20 21 A' A' A" Frequencies -- 989.9015 1001.0877 1002.5129 Red. masses -- 1.9095 1.9812 1.5813 Frc consts -- 1.1024 1.1698 0.9364 IR Inten -- 6.4091 3.9379 1.2172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 -0.03 -0.04 -0.05 0.12 0.01 -0.03 -0.04 2 6 0.09 0.00 -0.00 0.02 -0.05 0.00 0.00 0.00 0.03 3 6 -0.06 0.06 0.03 -0.04 -0.05 -0.12 -0.01 0.03 -0.04 4 6 0.01 -0.05 -0.04 -0.02 0.12 0.09 0.05 -0.05 0.08 5 6 0.16 0.05 0.00 0.03 -0.02 -0.00 0.00 0.00 -0.10 6 6 0.01 -0.05 0.04 -0.02 0.12 -0.09 -0.05 0.05 0.08 7 1 -0.07 0.00 0.11 0.13 0.28 -0.11 -0.06 0.11 0.12 8 1 0.10 -0.31 -0.23 0.06 -0.11 0.04 -0.05 0.04 0.06 9 6 -0.13 -0.06 0.00 -0.00 -0.06 -0.00 -0.00 0.00 -0.12 10 1 -0.05 0.08 -0.03 0.14 0.13 -0.03 0.52 0.01 0.14 11 1 -0.37 0.01 -0.00 -0.35 0.03 0.00 0.00 -0.00 0.21 12 1 -0.05 0.08 0.03 0.14 0.13 0.03 -0.52 -0.01 0.14 13 35 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 1 0.10 -0.31 0.23 0.06 -0.11 -0.04 0.05 -0.04 0.06 15 1 -0.07 0.00 -0.11 0.13 0.28 0.11 0.06 -0.11 0.12 16 1 0.02 -0.14 0.11 0.08 -0.32 0.06 -0.01 0.07 0.13 17 1 0.02 0.37 0.11 0.23 0.01 -0.25 0.14 -0.08 -0.17 18 1 0.13 -0.18 -0.00 0.01 -0.02 0.00 0.00 -0.00 0.22 19 1 -0.13 0.02 -0.00 0.03 -0.05 0.00 -0.00 0.00 0.22 20 1 0.02 -0.14 -0.11 0.08 -0.32 -0.06 0.01 -0.07 0.13 21 1 0.02 0.37 -0.11 0.23 0.01 0.25 -0.14 0.08 -0.17 22 23 24 A' A" A" Frequencies -- 1049.3249 1086.8567 1117.9915 Red. masses -- 2.1328 1.9305 1.2745 Frc consts -- 1.3837 1.3436 0.9386 IR Inten -- 2.6904 0.0095 0.2028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 0.04 -0.04 0.10 -0.09 0.02 -0.04 0.02 2 6 0.04 -0.12 -0.00 0.00 -0.00 0.17 -0.00 0.00 -0.04 3 6 -0.03 0.13 -0.04 0.04 -0.10 -0.09 -0.02 0.04 0.02 4 6 -0.02 -0.07 0.11 -0.00 0.08 -0.00 0.04 -0.04 0.04 5 6 -0.08 -0.04 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.09 6 6 -0.02 -0.07 -0.11 0.00 -0.08 -0.00 -0.04 0.04 0.04 7 1 0.21 -0.23 -0.31 0.00 -0.13 -0.02 0.09 -0.26 -0.17 8 1 0.02 -0.14 0.06 0.00 -0.09 -0.04 -0.13 0.32 0.26 9 6 0.05 0.02 -0.00 -0.00 0.00 0.03 0.00 -0.00 0.03 10 1 0.02 -0.03 0.01 -0.11 -0.00 -0.03 -0.14 0.01 -0.04 11 1 0.14 -0.00 -0.00 0.00 -0.00 -0.05 -0.00 0.00 -0.08 12 1 0.02 -0.03 -0.01 0.11 0.00 -0.03 0.14 -0.01 -0.04 13 35 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.14 -0.06 -0.00 0.09 -0.04 0.13 -0.32 0.26 15 1 0.21 -0.23 0.31 -0.00 0.13 -0.02 -0.09 0.26 -0.17 16 1 -0.02 0.16 0.16 0.10 -0.27 -0.15 0.06 -0.19 -0.07 17 1 0.01 0.34 0.02 0.13 -0.27 -0.21 0.05 -0.05 -0.06 18 1 -0.02 0.14 -0.00 0.00 0.00 0.34 -0.00 0.00 -0.33 19 1 0.26 -0.13 -0.00 0.00 -0.00 0.49 0.00 0.00 0.35 20 1 -0.02 0.16 -0.16 -0.10 0.27 -0.15 -0.06 0.19 -0.07 21 1 0.01 0.34 -0.02 -0.13 0.27 -0.21 -0.05 0.05 -0.06 25 26 27 A' A" A' Frequencies -- 1119.3670 1179.7117 1202.5661 Red. masses -- 1.6884 1.2778 2.2933 Frc consts -- 1.2464 1.0478 1.9540 IR Inten -- 54.6658 3.3904 5.2113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.04 0.02 0.04 -0.03 0.12 0.06 0.01 2 6 0.03 -0.02 -0.00 -0.00 -0.00 0.05 -0.11 -0.08 0.00 3 6 -0.04 0.01 -0.04 -0.02 -0.04 -0.03 0.12 0.06 -0.01 4 6 0.03 0.03 0.01 0.05 0.06 -0.00 -0.11 -0.03 0.01 5 6 0.07 -0.16 -0.00 -0.00 0.00 0.03 0.18 0.01 -0.00 6 6 0.03 0.03 -0.01 -0.05 -0.06 -0.00 -0.11 -0.03 -0.01 7 1 -0.09 0.19 0.14 0.00 0.12 0.05 0.07 0.35 0.06 8 1 0.04 -0.01 -0.07 -0.10 0.10 0.21 -0.02 -0.26 0.15 9 6 -0.06 0.14 0.00 0.00 -0.00 -0.05 -0.06 -0.01 0.00 10 1 -0.34 -0.28 0.08 0.16 -0.01 0.04 -0.10 -0.03 -0.01 11 1 0.58 -0.04 -0.00 -0.00 0.00 0.08 -0.07 -0.00 -0.00 12 1 -0.34 -0.28 -0.08 -0.16 0.01 0.04 -0.10 -0.03 0.01 13 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.04 -0.01 0.07 0.10 -0.10 0.21 -0.02 -0.26 -0.15 15 1 -0.09 0.19 -0.14 -0.00 -0.12 0.05 0.07 0.35 -0.06 16 1 0.01 -0.09 0.06 0.09 -0.33 -0.11 0.06 0.16 -0.25 17 1 0.08 0.06 -0.09 -0.07 0.42 0.18 -0.09 -0.15 0.03 18 1 0.03 -0.03 -0.00 -0.00 -0.00 -0.16 -0.19 0.25 0.00 19 1 -0.00 -0.01 0.00 0.00 -0.00 -0.21 0.25 -0.09 -0.00 20 1 0.01 -0.09 -0.06 -0.09 0.33 -0.11 0.06 0.16 0.25 21 1 0.08 0.06 0.09 0.07 -0.42 0.18 -0.09 -0.15 -0.03 28 29 30 A" A' A" Frequencies -- 1267.7229 1289.7453 1314.0943 Red. masses -- 1.9137 1.2744 1.2339 Frc consts -- 1.8120 1.2490 1.2554 IR Inten -- 1.8228 3.6479 0.6534 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 -0.04 0.03 0.00 -0.07 -0.01 -0.04 2 6 -0.00 -0.00 -0.05 0.10 -0.01 -0.00 -0.00 0.00 0.01 3 6 -0.05 -0.01 0.03 -0.04 0.03 -0.00 0.07 0.01 -0.04 4 6 0.03 -0.01 -0.07 -0.02 -0.05 0.00 -0.02 -0.03 0.01 5 6 0.00 0.00 0.23 0.02 0.04 0.00 -0.00 0.00 0.07 6 6 -0.03 0.01 -0.07 -0.02 -0.05 -0.00 0.02 0.03 0.01 7 1 0.18 -0.17 -0.26 -0.05 0.17 0.11 0.09 -0.40 -0.22 8 1 0.06 -0.22 -0.01 -0.06 0.08 0.10 -0.04 0.21 0.10 9 6 -0.00 -0.00 -0.09 0.00 -0.01 -0.00 -0.00 -0.00 -0.03 10 1 0.26 -0.05 0.08 -0.01 0.02 -0.02 0.08 -0.03 0.03 11 1 -0.00 0.00 0.22 -0.07 0.01 -0.00 -0.00 0.00 0.10 12 1 -0.26 0.05 0.08 -0.01 0.02 0.02 -0.08 0.03 0.03 13 35 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 14 1 -0.06 0.22 -0.01 -0.06 0.08 -0.10 0.04 -0.21 0.10 15 1 -0.18 0.17 -0.26 -0.05 0.17 -0.11 -0.09 0.40 -0.22 16 1 -0.02 -0.09 0.02 -0.12 0.32 0.27 0.02 0.14 -0.07 17 1 0.04 -0.09 -0.05 0.17 -0.33 -0.27 -0.03 0.08 0.05 18 1 -0.00 0.00 -0.31 0.13 -0.12 0.00 -0.00 0.00 0.49 19 1 0.00 -0.00 0.47 -0.01 -0.01 0.00 -0.00 -0.00 -0.32 20 1 0.02 0.09 0.02 -0.12 0.32 -0.27 -0.02 -0.14 -0.07 21 1 -0.04 0.09 -0.05 0.17 -0.33 0.27 0.03 -0.08 0.05 31 32 33 A' A" A" Frequencies -- 1334.7815 1366.4729 1379.6384 Red. masses -- 1.5785 1.4108 1.3553 Frc consts -- 1.6570 1.5520 1.5199 IR Inten -- 3.0260 0.3046 0.3304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.02 -0.02 -0.02 0.04 -0.03 0.10 -0.03 2 6 0.02 0.05 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.08 3 6 -0.01 -0.07 -0.02 0.02 0.02 0.04 0.03 -0.10 -0.03 4 6 -0.05 0.02 0.01 -0.04 0.08 -0.08 -0.02 0.03 0.00 5 6 0.18 -0.02 0.00 0.00 0.00 0.06 -0.00 0.00 -0.02 6 6 -0.05 0.02 -0.01 0.04 -0.08 -0.08 0.02 -0.03 0.00 7 1 0.16 -0.24 -0.24 -0.03 0.24 0.10 -0.02 -0.01 0.04 8 1 -0.14 0.33 0.31 -0.13 0.45 0.23 -0.04 0.14 0.06 9 6 -0.03 0.00 -0.00 0.00 0.00 -0.03 0.00 -0.00 0.01 10 1 -0.12 -0.06 -0.01 0.06 -0.03 0.02 -0.01 0.01 -0.00 11 1 -0.10 0.02 0.00 -0.00 0.00 0.08 -0.00 0.00 -0.02 12 1 -0.12 -0.06 0.01 -0.06 0.03 0.02 0.01 -0.01 -0.00 13 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 1 -0.14 0.33 -0.31 0.13 -0.45 0.23 0.04 -0.14 0.06 15 1 0.16 -0.24 0.24 0.03 -0.24 0.10 0.02 0.01 0.04 16 1 -0.08 0.15 0.13 -0.03 0.13 -0.01 -0.12 0.33 0.22 17 1 -0.04 0.16 0.09 0.06 -0.31 -0.12 -0.12 0.23 0.19 18 1 0.04 -0.06 0.00 -0.00 0.00 -0.05 -0.00 0.00 0.02 19 1 -0.10 0.05 0.00 -0.00 -0.00 -0.07 -0.00 -0.00 0.60 20 1 -0.08 0.15 -0.13 0.03 -0.13 -0.01 0.12 -0.33 0.22 21 1 -0.04 0.16 -0.09 -0.06 0.31 -0.12 0.12 -0.23 0.19 34 35 36 A' A" A' Frequencies -- 1386.2103 1399.6836 1404.8510 Red. masses -- 1.3441 1.4426 1.4662 Frc consts -- 1.5218 1.6652 1.7049 IR Inten -- 6.0472 0.0248 2.0223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 -0.01 -0.03 0.06 0.04 -0.09 0.07 2 6 -0.02 -0.03 -0.00 -0.00 0.00 -0.17 -0.01 0.05 0.00 3 6 -0.03 0.04 -0.00 0.01 0.03 0.06 0.04 -0.09 -0.07 4 6 0.04 -0.09 0.04 0.01 0.01 -0.02 0.01 -0.03 0.04 5 6 0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.07 0.02 0.00 6 6 0.04 -0.09 -0.04 -0.01 -0.01 -0.02 0.01 -0.03 -0.04 7 1 -0.04 0.22 0.14 -0.06 0.14 0.07 -0.07 0.35 0.17 8 1 -0.13 0.46 0.17 0.00 -0.04 0.05 0.02 -0.03 -0.05 9 6 0.02 -0.01 0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.00 10 1 -0.06 0.01 -0.05 -0.01 -0.01 -0.00 -0.03 0.01 -0.03 11 1 -0.11 0.02 -0.00 0.00 -0.00 0.02 -0.05 0.01 -0.00 12 1 -0.06 0.01 0.05 0.01 0.01 -0.00 -0.03 0.01 0.03 13 35 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.13 0.46 -0.17 -0.00 0.04 0.05 0.02 -0.03 0.05 15 1 -0.04 0.22 -0.14 0.06 -0.14 0.07 -0.07 0.35 -0.17 16 1 0.10 -0.32 -0.13 0.09 -0.26 -0.22 -0.09 0.31 0.14 17 1 -0.01 0.10 0.01 -0.05 0.02 0.09 -0.09 0.37 0.19 18 1 -0.06 0.11 0.00 -0.00 -0.00 0.73 -0.00 -0.01 -0.00 19 1 -0.01 -0.03 -0.00 -0.00 0.00 0.30 -0.09 0.06 -0.00 20 1 0.10 -0.32 0.13 -0.09 0.26 -0.22 -0.09 0.31 -0.14 21 1 -0.01 0.10 -0.01 0.05 -0.02 0.09 -0.09 0.37 -0.19 37 38 39 A' A" A' Frequencies -- 1442.6798 1509.5359 1510.3919 Red. masses -- 1.2402 1.0805 1.0667 Frc consts -- 1.5208 1.4506 1.4338 IR Inten -- 10.1028 0.0551 1.5506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.01 0.02 0.02 0.01 0.01 0.01 2 6 0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 3 6 0.00 -0.00 -0.01 -0.01 -0.02 0.02 0.01 0.01 -0.01 4 6 -0.00 -0.02 0.00 -0.02 -0.02 -0.03 0.02 0.02 0.03 5 6 0.02 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 6 6 -0.00 -0.02 -0.00 0.02 0.02 -0.03 0.02 0.02 -0.03 7 1 0.05 0.07 -0.00 -0.32 -0.15 0.10 -0.25 -0.11 0.08 8 1 -0.04 0.10 0.01 0.08 -0.16 0.32 0.06 -0.11 0.26 9 6 -0.14 -0.02 0.00 -0.00 -0.00 0.02 0.00 -0.04 -0.00 10 1 0.48 0.19 0.18 0.10 0.16 -0.02 -0.16 0.35 -0.28 11 1 0.54 -0.18 -0.00 0.00 -0.00 -0.27 0.27 -0.09 0.00 12 1 0.48 0.19 -0.18 -0.10 -0.16 -0.02 -0.16 0.35 0.28 13 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.04 0.10 -0.01 -0.08 0.16 0.32 0.06 -0.11 -0.26 15 1 0.05 0.07 0.00 0.32 0.15 0.10 -0.25 -0.11 -0.08 16 1 0.00 -0.00 0.06 -0.08 0.13 -0.23 0.04 -0.07 0.12 17 1 -0.05 0.02 0.03 0.24 0.11 -0.09 -0.12 -0.05 0.05 18 1 -0.01 0.03 -0.00 0.00 -0.00 -0.04 0.03 -0.16 0.00 19 1 -0.04 0.01 -0.00 0.00 -0.00 0.00 0.16 0.00 -0.00 20 1 0.00 -0.00 -0.06 0.08 -0.13 -0.23 0.04 -0.07 -0.12 21 1 -0.05 0.02 -0.03 -0.24 -0.11 -0.09 -0.12 -0.05 -0.05 40 41 42 A" A' A" Frequencies -- 1514.8255 1516.8423 1530.0958 Red. masses -- 1.0755 1.0855 1.0696 Frc consts -- 1.4540 1.4715 1.4754 IR Inten -- 9.1713 4.4939 0.4322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 -0.01 -0.01 -0.01 0.02 0.02 0.02 2 6 -0.00 0.00 0.01 -0.06 0.04 -0.00 0.00 -0.00 0.00 3 6 0.01 0.02 -0.03 -0.01 -0.01 0.01 -0.02 -0.02 0.02 4 6 -0.02 -0.02 -0.03 0.01 -0.01 0.01 0.00 0.00 0.01 5 6 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 6 6 0.02 0.02 -0.03 0.01 -0.01 -0.01 -0.00 -0.00 0.01 7 1 -0.29 -0.12 0.09 -0.06 -0.01 0.03 0.03 0.03 0.01 8 1 0.08 -0.15 0.28 0.00 0.01 0.08 -0.00 -0.00 -0.06 9 6 -0.00 -0.00 -0.03 -0.01 0.01 0.00 -0.00 0.00 -0.04 10 1 -0.14 -0.22 0.03 0.10 -0.10 0.11 -0.21 -0.32 0.04 11 1 -0.00 0.00 0.37 -0.05 0.02 -0.00 -0.00 0.00 0.55 12 1 0.14 0.22 0.03 0.10 -0.10 -0.11 0.21 0.32 0.04 13 35 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.08 0.15 0.28 0.00 0.01 -0.08 0.00 0.00 -0.06 15 1 0.29 0.12 0.09 -0.06 -0.01 -0.03 -0.03 -0.03 0.01 16 1 0.06 -0.11 0.24 -0.05 0.06 -0.18 -0.09 0.15 -0.26 17 1 -0.22 -0.12 0.06 0.16 0.11 -0.05 0.26 0.15 -0.08 18 1 0.00 -0.00 -0.03 0.12 -0.60 0.00 -0.00 0.00 -0.03 19 1 0.00 -0.00 -0.02 0.61 -0.01 0.00 -0.00 0.00 0.02 20 1 -0.06 0.11 0.24 -0.05 0.06 0.18 0.09 -0.15 -0.26 21 1 0.22 0.12 0.06 0.16 0.11 0.05 -0.26 -0.15 -0.08 43 44 45 A' A' A' Frequencies -- 1534.5430 1538.6915 3026.7412 Red. masses -- 1.0706 1.0980 1.0677 Frc consts -- 1.4854 1.5317 5.7629 IR Inten -- 10.1342 0.3280 19.7798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 0.02 0.00 -0.00 2 6 0.00 -0.00 0.00 0.03 -0.03 0.00 -0.07 0.01 -0.00 3 6 -0.01 -0.02 0.03 -0.01 -0.02 0.03 0.02 0.00 0.00 4 6 -0.01 -0.01 -0.02 0.02 0.01 0.03 0.00 0.00 0.00 5 6 -0.00 -0.02 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 6 6 -0.01 -0.01 0.02 0.02 0.01 -0.03 0.00 0.00 -0.00 7 1 0.22 0.07 -0.08 -0.27 -0.11 0.08 0.01 -0.00 0.01 8 1 -0.05 0.10 -0.22 0.06 -0.11 0.28 -0.01 -0.00 -0.00 9 6 0.01 -0.03 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.16 0.29 -0.25 0.08 -0.04 0.06 0.00 -0.01 -0.01 11 1 0.24 -0.08 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 12 1 -0.16 0.29 0.25 0.08 -0.04 -0.06 0.00 -0.01 0.01 13 35 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.05 0.10 0.22 0.06 -0.11 -0.28 -0.01 -0.00 0.00 15 1 0.22 0.07 0.08 -0.27 -0.11 -0.08 0.01 -0.00 -0.01 16 1 -0.08 0.12 -0.26 -0.08 0.13 -0.29 -0.17 -0.06 0.01 17 1 0.25 0.11 -0.09 0.27 0.14 -0.08 -0.03 0.02 -0.04 18 1 -0.00 -0.00 -0.00 -0.06 0.30 -0.00 0.86 0.23 -0.00 19 1 0.00 -0.01 0.00 -0.29 -0.01 -0.00 -0.04 -0.35 0.00 20 1 -0.08 0.12 0.26 -0.08 0.13 0.29 -0.17 -0.06 -0.01 21 1 0.25 0.11 0.09 0.27 0.14 0.08 -0.03 0.02 0.04 46 47 48 A' A" A" Frequencies -- 3038.5731 3039.0684 3053.9111 Red. masses -- 1.0622 1.0630 1.0625 Frc consts -- 5.7780 5.7847 5.8386 IR Inten -- 14.9558 25.5152 5.7269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.03 0.03 0.03 0.01 -0.00 -0.01 2 6 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.03 -0.02 0.03 -0.03 -0.03 0.03 -0.01 0.00 -0.01 4 6 0.01 0.00 -0.00 0.01 0.00 -0.00 0.03 0.03 0.03 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.03 0.03 7 1 -0.02 0.02 -0.04 0.02 -0.01 0.04 -0.20 0.14 -0.33 8 1 -0.06 -0.02 0.00 0.07 0.02 -0.00 0.52 0.17 -0.01 9 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 -0.03 0.04 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.05 -0.20 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.03 0.04 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 35 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.06 -0.02 -0.00 -0.07 -0.02 -0.00 -0.52 -0.17 -0.01 15 1 -0.02 0.02 0.04 -0.02 0.01 0.04 0.20 -0.14 -0.33 16 1 0.51 0.18 -0.03 0.57 0.20 -0.03 0.05 0.02 -0.01 17 1 -0.18 0.10 -0.27 -0.18 0.10 -0.28 0.08 -0.05 0.14 18 1 0.07 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 1 -0.02 -0.31 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 20 1 0.51 0.18 0.03 -0.57 -0.20 -0.03 -0.05 -0.02 -0.01 21 1 -0.18 0.10 0.27 0.18 -0.10 -0.28 -0.08 0.05 0.14 49 50 51 A' A' A' Frequencies -- 3055.0854 3059.9390 3075.8124 Red. masses -- 1.0493 1.0535 1.0924 Frc consts -- 5.7704 5.8116 6.0888 IR Inten -- 27.9631 2.9007 50.7806 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.02 2 6 0.00 0.01 -0.00 0.00 0.01 0.00 -0.02 -0.07 0.00 3 6 0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.02 4 6 -0.01 -0.02 -0.02 0.02 0.02 0.02 0.01 0.01 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.01 -0.02 0.02 0.02 0.02 -0.02 0.01 0.01 -0.00 7 1 -0.14 0.10 -0.23 0.14 -0.10 0.24 0.03 -0.02 0.05 8 1 0.31 0.10 -0.00 -0.40 -0.13 0.01 -0.10 -0.03 0.00 9 6 -0.03 -0.02 0.00 -0.03 -0.02 0.00 -0.00 -0.00 0.00 10 1 0.13 -0.16 -0.29 0.12 -0.14 -0.25 0.00 -0.00 -0.00 11 1 0.13 0.52 -0.00 0.11 0.46 -0.00 0.00 0.02 -0.00 12 1 0.13 -0.16 0.29 0.12 -0.14 0.25 0.00 -0.00 0.00 13 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 1 0.31 0.10 0.00 -0.40 -0.13 -0.01 -0.10 -0.03 -0.00 15 1 -0.14 0.10 0.23 0.14 -0.10 -0.24 0.03 -0.02 -0.05 16 1 0.02 0.01 0.00 0.12 0.04 -0.01 -0.01 -0.01 0.00 17 1 -0.10 0.06 -0.17 0.03 -0.02 0.06 -0.18 0.11 -0.29 18 1 -0.05 -0.01 0.00 -0.02 -0.00 -0.00 0.24 0.05 0.00 19 1 -0.00 -0.06 0.00 -0.01 -0.10 0.00 0.04 0.80 -0.00 20 1 0.02 0.01 -0.00 0.12 0.04 0.01 -0.01 -0.01 -0.00 21 1 -0.10 0.06 0.17 0.03 -0.02 -0.06 -0.18 0.11 0.29 52 53 54 A" A' A" Frequencies -- 3078.9764 3083.8486 3099.1086 Red. masses -- 1.0981 1.1009 1.1051 Frc consts -- 6.1334 6.1684 6.2536 IR Inten -- 51.3360 43.5760 10.9438 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.04 -0.04 0.00 0.03 -0.01 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.03 -0.03 -0.00 -0.00 0.00 0.00 3 6 -0.05 0.01 -0.04 -0.04 0.00 -0.03 0.01 0.00 0.00 4 6 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.05 -0.00 -0.03 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.01 -0.01 0.01 -0.01 0.02 -0.05 0.00 -0.03 7 1 0.10 -0.08 0.17 -0.12 0.09 -0.21 0.24 -0.19 0.43 8 1 -0.06 -0.02 -0.00 0.01 0.00 0.00 0.41 0.14 -0.02 9 6 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.01 10 1 0.00 -0.00 -0.00 0.03 -0.03 -0.07 0.01 -0.02 -0.03 11 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 1 -0.00 0.00 -0.00 0.03 -0.03 0.07 -0.01 0.02 -0.03 13 35 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 0.02 -0.00 0.01 0.00 -0.00 -0.41 -0.14 -0.02 15 1 -0.10 0.08 0.17 -0.12 0.09 0.21 -0.24 0.19 0.43 16 1 0.30 0.11 -0.03 0.31 0.11 -0.03 -0.12 -0.05 0.01 17 1 0.28 -0.19 0.48 0.21 -0.14 0.36 -0.03 0.02 -0.06 18 1 0.00 0.00 -0.00 0.33 0.08 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.00 0.02 0.34 -0.00 -0.00 -0.00 -0.00 20 1 -0.30 -0.11 -0.03 0.31 0.11 0.03 0.12 0.05 0.01 21 1 -0.28 0.19 0.48 0.21 -0.14 -0.36 0.03 -0.02 -0.06 55 56 57 A' A' A" Frequencies -- 3102.9425 3122.3335 3143.3264 Red. masses -- 1.1048 1.0980 1.1039 Frc consts -- 6.2676 6.3071 6.4262 IR Inten -- 55.9873 20.3141 14.7750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.05 0.00 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.05 0.00 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.23 -0.18 0.41 -0.01 0.01 -0.02 0.01 -0.01 0.03 8 1 0.42 0.15 -0.02 0.01 0.00 -0.00 0.02 0.01 0.00 9 6 -0.00 0.00 -0.00 0.02 -0.09 0.00 0.00 -0.00 -0.09 10 1 0.01 -0.01 -0.03 -0.20 0.21 0.43 -0.28 0.31 0.57 11 1 0.00 0.02 0.00 0.17 0.64 -0.00 0.00 0.00 -0.02 12 1 0.01 -0.01 0.03 -0.20 0.21 -0.43 0.28 -0.31 0.57 13 35 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 0.42 0.15 0.02 0.01 0.00 0.00 -0.02 -0.01 0.00 15 1 0.23 -0.18 -0.41 -0.01 0.01 0.02 -0.01 0.01 0.03 16 1 0.16 0.06 -0.01 0.06 0.02 -0.00 -0.00 -0.00 0.00 17 1 0.04 -0.03 0.07 0.01 -0.01 0.02 -0.00 0.00 -0.00 18 1 0.10 0.02 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 19 1 0.01 0.08 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 20 1 0.16 0.06 0.01 0.06 0.02 0.00 0.00 0.00 0.00 21 1 0.04 -0.03 -0.07 0.01 -0.01 -0.02 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 35 and mass 78.91834 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 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 176.02006 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 657.064962 2281.205298 2370.340930 X -0.119375 -0.000000 0.992849 Y 0.992849 0.000000 0.119375 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13182 0.03797 0.03654 Rotational constants (GHZ): 2.74667 0.79113 0.76138 Zero-point vibrational energy 497692.7 (Joules/Mol) 118.95141 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.68 282.19 315.40 361.33 393.98 (Kelvin) 421.97 468.98 567.54 593.32 657.76 723.23 935.97 1102.40 1152.69 1207.73 1247.77 1286.99 1377.41 1424.25 1440.34 1442.39 1509.74 1563.74 1608.54 1610.52 1697.34 1730.22 1823.97 1855.66 1890.69 1920.45 1966.05 1984.99 1994.45 2013.83 2021.27 2075.69 2171.89 2173.12 2179.50 2182.40 2201.47 2207.87 2213.83 4354.81 4371.83 4372.54 4393.90 4395.59 4402.57 4425.41 4429.96 4436.97 4458.93 4464.44 4492.34 4522.55 Zero-point correction= 0.189561 (Hartree/Particle) Thermal correction to Energy= 0.197909 Thermal correction to Enthalpy= 0.198853 Thermal correction to Gibbs Free Energy= 0.156213 Sum of electronic and zero-point Energies= -2846.115469 Sum of electronic and thermal Energies= -2846.107122 Sum of electronic and thermal Enthalpies= -2846.106178 Sum of electronic and thermal Free Energies= -2846.148817 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.189 32.625 89.742 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.403 Rotational 0.889 2.981 29.653 Vibrational 122.412 26.664 18.686 Vibration 1 0.613 1.918 2.869 Vibration 2 0.636 1.845 2.169 Vibration 3 0.647 1.812 1.966 Vibration 4 0.663 1.761 1.723 Vibration 5 0.676 1.722 1.572 Vibration 6 0.688 1.686 1.455 Vibration 7 0.710 1.624 1.280 Vibration 8 0.761 1.482 0.983 Vibration 9 0.776 1.443 0.918 Vibration 10 0.815 1.345 0.774 Vibration 11 0.858 1.244 0.651 Q Log10(Q) Ln(Q) Total Bot 0.140264D-71 -71.853055 -165.447773 Total V=0 0.218244D+16 15.338941 35.319218 Vib (Bot) 0.226470D-85 -85.644989 -197.204876 Vib (Bot) 1 0.150465D+01 0.177435 0.408559 Vib (Bot) 2 0.101812D+01 0.007799 0.017958 Vib (Bot) 3 0.902612D+00 -0.044499 -0.102462 Vib (Bot) 4 0.776741D+00 -0.109724 -0.252648 Vib (Bot) 5 0.704396D+00 -0.152183 -0.350415 Vib (Bot) 6 0.650869D+00 -0.186507 -0.429448 Vib (Bot) 7 0.574643D+00 -0.240602 -0.554006 Vib (Bot) 8 0.453672D+00 -0.343258 -0.790381 Vib (Bot) 9 0.428266D+00 -0.368287 -0.848011 Vib (Bot) 10 0.372917D+00 -0.428388 -0.986400 Vib (Bot) 11 0.326184D+00 -0.486537 -1.120293 Vib (V=0) 0.352377D+02 1.547007 3.562115 Vib (V=0) 1 0.208555D+01 0.319220 0.735032 Vib (V=0) 2 0.163427D+01 0.213324 0.491197 Vib (V=0) 3 0.153185D+01 0.185215 0.426474 Vib (V=0) 4 0.142376D+01 0.153436 0.353299 Vib (V=0) 5 0.136381D+01 0.134755 0.310285 Vib (V=0) 6 0.132075D+01 0.120820 0.278199 Vib (V=0) 7 0.126172D+01 0.100962 0.232475 Vib (V=0) 8 0.117514D+01 0.070091 0.161390 Vib (V=0) 9 0.115834D+01 0.063836 0.146988 Vib (V=0) 10 0.112375D+01 0.050671 0.116673 Vib (V=0) 11 0.109699D+01 0.040202 0.092569 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.917904D+08 7.962797 18.335018 Rotational 0.674741D+06 5.829137 13.422085 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046193 -0.000056838 0.000018627 2 6 0.000036313 0.000031234 -0.000024946 3 6 -0.000033959 -0.000056838 0.000036436 4 6 0.000061418 0.000050884 -0.000200729 5 6 -0.000128171 -0.000075060 0.000088052 6 6 0.000209401 0.000050884 0.000014680 7 1 -0.000037769 -0.000004481 0.000036667 8 1 -0.000031484 -0.000015525 -0.000008406 9 6 -0.000090804 0.000156881 0.000062381 10 1 -0.000005692 -0.000047765 -0.000012432 11 1 0.000057388 -0.000045359 -0.000039425 12 1 0.000009562 -0.000047765 0.000009773 13 35 0.000031949 0.000033616 -0.000021949 14 1 -0.000003448 -0.000015525 0.000032404 15 1 -0.000047776 -0.000004481 0.000022101 16 1 0.000010783 0.000009097 0.000015494 17 1 0.000003755 -0.000007783 -0.000025050 18 1 -0.000017453 0.000008790 0.000011990 19 1 0.000008043 0.000034721 -0.000005525 20 1 -0.000010594 0.000009097 -0.000015624 21 1 0.000024730 -0.000007783 0.000005481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209401 RMS 0.000056482 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112544 RMS 0.000024289 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 --- 0.00296 0.00452 0.00531 0.00687 0.01588 Eigenvalues --- 0.01740 0.03533 0.03896 0.03932 0.04020 Eigenvalues --- 0.04047 0.04129 0.04738 0.04770 0.04773 Eigenvalues --- 0.05032 0.05239 0.05437 0.06081 0.06197 Eigenvalues --- 0.06821 0.07022 0.07348 0.07403 0.07894 Eigenvalues --- 0.08447 0.08869 0.10200 0.11054 0.12716 Eigenvalues --- 0.13102 0.13520 0.15703 0.15975 0.17977 Eigenvalues --- 0.19338 0.22309 0.23780 0.25080 0.25236 Eigenvalues --- 0.26864 0.27560 0.28429 0.30926 0.32628 Eigenvalues --- 0.32810 0.32917 0.33251 0.33429 0.33537 Eigenvalues --- 0.33716 0.33819 0.33925 0.34023 0.34223 Eigenvalues --- 0.34309 0.34968 Angle between quadratic step and forces= 41.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023806 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.06D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90287 -0.00003 0.00000 -0.00011 -0.00011 2.90276 R2 2.91431 0.00003 0.00000 0.00026 0.00026 2.91457 R3 2.07596 -0.00001 0.00000 -0.00003 -0.00003 2.07594 R4 2.07314 -0.00003 0.00000 -0.00008 -0.00008 2.07306 R5 2.90287 -0.00003 0.00000 -0.00011 -0.00011 2.90276 R6 2.07836 0.00002 0.00000 0.00006 0.00006 2.07842 R7 2.07334 -0.00003 0.00000 -0.00008 -0.00008 2.07327 R8 2.91431 0.00003 0.00000 0.00026 0.00026 2.91457 R9 2.07596 -0.00001 0.00000 -0.00003 -0.00003 2.07594 R10 2.07314 -0.00003 0.00000 -0.00008 -0.00008 2.07306 R11 2.90280 -0.00011 0.00000 -0.00060 -0.00060 2.90220 R12 2.07224 -0.00000 0.00000 0.00000 0.00000 2.07224 R13 2.07099 -0.00004 0.00000 -0.00011 -0.00011 2.07087 R14 2.90280 -0.00011 0.00000 -0.00060 -0.00060 2.90220 R15 2.88834 -0.00004 0.00000 -0.00024 -0.00024 2.88809 R16 3.84115 0.00005 0.00000 0.00068 0.00068 3.84182 R17 2.07099 -0.00004 0.00000 -0.00011 -0.00011 2.07087 R18 2.07224 -0.00000 0.00000 0.00000 0.00000 2.07224 R19 2.06711 -0.00001 0.00000 -0.00002 -0.00002 2.06709 R20 2.07236 0.00001 0.00000 0.00008 0.00008 2.07243 R21 2.06711 -0.00001 0.00000 -0.00002 -0.00002 2.06709 A1 1.94465 -0.00003 0.00000 -0.00027 -0.00027 1.94438 A2 1.91339 0.00002 0.00000 0.00025 0.00025 1.91364 A3 1.92680 0.00001 0.00000 0.00009 0.00009 1.92689 A4 1.92180 0.00001 0.00000 0.00002 0.00002 1.92182 A5 1.90082 0.00001 0.00000 -0.00004 -0.00004 1.90078 A6 1.85424 -0.00001 0.00000 -0.00004 -0.00004 1.85420 A7 1.94384 -0.00000 0.00000 -0.00001 -0.00001 1.94383 A8 1.90381 0.00001 0.00000 0.00003 0.00003 1.90384 A9 1.92490 -0.00000 0.00000 0.00006 0.00006 1.92496 A10 1.90381 0.00001 0.00000 0.00003 0.00003 1.90384 A11 1.92490 -0.00000 0.00000 0.00006 0.00006 1.92496 A12 1.86047 -0.00001 0.00000 -0.00017 -0.00017 1.86030 A13 1.94465 -0.00003 0.00000 -0.00027 -0.00027 1.94438 A14 1.91339 0.00002 0.00000 0.00025 0.00025 1.91364 A15 1.92680 0.00001 0.00000 0.00009 0.00009 1.92689 A16 1.92180 0.00001 0.00000 0.00002 0.00002 1.92182 A17 1.90082 0.00001 0.00000 -0.00004 -0.00004 1.90078 A18 1.85424 -0.00001 0.00000 -0.00004 -0.00004 1.85420 A19 1.94804 0.00002 0.00000 -0.00004 -0.00004 1.94799 A20 1.90109 -0.00002 0.00000 -0.00037 -0.00037 1.90072 A21 1.93444 -0.00003 0.00000 -0.00026 -0.00026 1.93418 A22 1.89589 0.00001 0.00000 0.00038 0.00038 1.89627 A23 1.91681 0.00002 0.00000 0.00040 0.00040 1.91721 A24 1.86523 -0.00000 0.00000 -0.00011 -0.00011 1.86512 A25 1.93381 0.00001 0.00000 0.00017 0.00017 1.93398 A26 1.97757 -0.00000 0.00000 0.00005 0.00005 1.97762 A27 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A28 1.97757 -0.00000 0.00000 0.00005 0.00005 1.97762 A29 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A30 1.84106 -0.00001 0.00000 -0.00030 -0.00030 1.84076 A31 1.94804 0.00002 0.00000 -0.00004 -0.00004 1.94799 A32 1.93444 -0.00003 0.00000 -0.00026 -0.00026 1.93418 A33 1.90109 -0.00002 0.00000 -0.00037 -0.00037 1.90072 A34 1.91681 0.00002 0.00000 0.00040 0.00040 1.91721 A35 1.89589 0.00001 0.00000 0.00038 0.00038 1.89627 A36 1.86523 -0.00000 0.00000 -0.00011 -0.00011 1.86512 A37 1.93577 0.00003 0.00000 0.00030 0.00030 1.93606 A38 1.92912 0.00010 0.00000 0.00067 0.00067 1.92979 A39 1.93577 0.00003 0.00000 0.00030 0.00030 1.93606 A40 1.88562 -0.00007 0.00000 -0.00057 -0.00057 1.88505 A41 1.89024 -0.00003 0.00000 -0.00019 -0.00019 1.89005 A42 1.88562 -0.00007 0.00000 -0.00057 -0.00057 1.88505 D1 -0.95177 -0.00001 0.00000 -0.00036 -0.00036 -0.95213 D2 1.15050 0.00000 0.00000 -0.00031 -0.00031 1.15020 D3 -3.09500 -0.00001 0.00000 -0.00046 -0.00046 -3.09546 D4 1.18005 -0.00001 0.00000 -0.00034 -0.00034 1.17971 D5 -3.00085 0.00000 0.00000 -0.00029 -0.00029 -3.00114 D6 -0.96317 -0.00000 0.00000 -0.00044 -0.00044 -0.96362 D7 -3.06623 -0.00001 0.00000 -0.00019 -0.00019 -3.06642 D8 -0.96396 0.00001 0.00000 -0.00014 -0.00014 -0.96410 D9 1.07373 -0.00000 0.00000 -0.00030 -0.00030 1.07343 D10 0.96288 0.00000 0.00000 0.00013 0.00013 0.96301 D11 3.10544 0.00002 0.00000 0.00043 0.00043 3.10587 D12 -1.13039 -0.00001 0.00000 -0.00008 -0.00007 -1.13047 D13 -1.16408 -0.00001 0.00000 -0.00002 -0.00002 -1.16410 D14 0.97847 0.00001 0.00000 0.00028 0.00028 0.97875 D15 3.02582 -0.00002 0.00000 -0.00022 -0.00022 3.02560 D16 3.09244 -0.00000 0.00000 0.00004 0.00004 3.09248 D17 -1.04819 0.00002 0.00000 0.00034 0.00034 -1.04785 D18 0.99916 -0.00002 0.00000 -0.00016 -0.00016 0.99900 D19 0.95177 0.00001 0.00000 0.00036 0.00036 0.95213 D20 -1.18005 0.00001 0.00000 0.00034 0.00034 -1.17971 D21 3.06623 0.00001 0.00000 0.00019 0.00019 3.06642 D22 -1.15050 -0.00000 0.00000 0.00031 0.00031 -1.15020 D23 3.00085 -0.00000 0.00000 0.00029 0.00029 3.00114 D24 0.96396 -0.00001 0.00000 0.00014 0.00014 0.96410 D25 3.09500 0.00001 0.00000 0.00046 0.00046 3.09546 D26 0.96317 0.00000 0.00000 0.00044 0.00044 0.96362 D27 -1.07373 0.00000 0.00000 0.00030 0.00030 -1.07343 D28 -0.96288 -0.00000 0.00000 -0.00013 -0.00013 -0.96301 D29 1.13039 0.00001 0.00000 0.00008 0.00007 1.13047 D30 -3.10544 -0.00002 0.00000 -0.00043 -0.00043 -3.10587 D31 1.16408 0.00001 0.00000 0.00002 0.00002 1.16410 D32 -3.02582 0.00002 0.00000 0.00022 0.00022 -3.02560 D33 -0.97847 -0.00001 0.00000 -0.00028 -0.00028 -0.97875 D34 -3.09244 0.00000 0.00000 -0.00004 -0.00004 -3.09248 D35 -0.99916 0.00002 0.00000 0.00016 0.00016 -0.99900 D36 1.04819 -0.00002 0.00000 -0.00034 -0.00034 1.04785 D37 0.96557 0.00000 0.00000 0.00016 0.00016 0.96574 D38 -1.27968 -0.00000 0.00000 -0.00010 -0.00010 -1.27977 D39 2.98546 0.00001 0.00000 0.00024 0.00024 2.98570 D40 -1.13076 0.00001 0.00000 0.00040 0.00040 -1.13036 D41 2.90717 0.00001 0.00000 0.00014 0.00014 2.90731 D42 0.88912 0.00002 0.00000 0.00048 0.00048 0.88960 D43 3.11817 -0.00001 0.00000 0.00009 0.00009 3.11826 D44 0.87292 -0.00001 0.00000 -0.00017 -0.00017 0.87275 D45 -1.14514 0.00000 0.00000 0.00017 0.00017 -1.14497 D46 -0.96557 -0.00000 0.00000 -0.00016 -0.00016 -0.96574 D47 -3.11817 0.00001 0.00000 -0.00009 -0.00009 -3.11826 D48 1.13076 -0.00001 0.00000 -0.00040 -0.00040 1.13036 D49 1.27968 0.00000 0.00000 0.00010 0.00010 1.27977 D50 -0.87292 0.00001 0.00000 0.00017 0.00017 -0.87275 D51 -2.90717 -0.00001 0.00000 -0.00014 -0.00014 -2.90731 D52 -2.98546 -0.00001 0.00000 -0.00024 -0.00024 -2.98570 D53 1.14514 -0.00000 0.00000 -0.00017 -0.00017 1.14497 D54 -0.88912 -0.00002 0.00000 -0.00048 -0.00048 -0.88960 D55 -0.97972 0.00001 0.00000 0.00024 0.00024 -0.97948 D56 1.11127 0.00001 0.00000 0.00016 0.00016 1.11144 D57 -3.08092 0.00000 0.00000 0.00009 0.00009 -3.08083 D58 3.08092 -0.00000 0.00000 -0.00009 -0.00009 3.08083 D59 -1.11127 -0.00001 0.00000 -0.00016 -0.00016 -1.11144 D60 0.97972 -0.00001 0.00000 -0.00024 -0.00024 0.97948 D61 1.05060 0.00000 0.00000 0.00008 0.00008 1.05067 D62 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D63 -1.05060 -0.00000 0.00000 -0.00008 -0.00008 -1.05067 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000980 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-2.963981D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5422 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5361 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0998 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0972 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5422 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0986 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5361 -DE/DX = -0.0001 ! ! R12 R(4,14) 1.0966 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0959 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5361 -DE/DX = -0.0001 ! ! R15 R(5,9) 1.5284 -DE/DX = 0.0 ! ! R16 R(5,13) 2.0326 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0959 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0966 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0939 -DE/DX = 0.0 ! ! R20 R(9,11) 1.0966 -DE/DX = 0.0 ! ! R21 R(9,12) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.4202 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.6294 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.3976 -DE/DX = 0.0 ! ! A4 A(6,1,20) 110.1109 -DE/DX = 0.0 ! ! A5 A(6,1,21) 108.9089 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.2402 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3737 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.0802 -DE/DX = 0.0 ! ! A9 A(1,2,19) 110.2887 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.0802 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.2887 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.5971 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4202 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.6294 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.3976 -DE/DX = 0.0 ! ! A16 A(4,3,16) 110.1109 -DE/DX = 0.0 ! ! A17 A(4,3,17) 108.9089 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.2402 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.6144 -DE/DX = 0.0 ! ! A20 A(3,4,14) 108.9244 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.835 -DE/DX = 0.0 ! ! A22 A(5,4,14) 108.6266 -DE/DX = 0.0 ! ! A23 A(5,4,15) 109.825 -DE/DX = 0.0 ! ! A24 A(14,4,15) 106.8699 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.7989 -DE/DX = 0.0 ! ! A26 A(4,5,9) 113.3065 -DE/DX = 0.0 ! ! A27 A(4,5,13) 106.6731 -DE/DX = 0.0 ! ! A28 A(6,5,9) 113.3065 -DE/DX = 0.0 ! ! A29 A(6,5,13) 106.6731 -DE/DX = 0.0 ! ! A30 A(9,5,13) 105.4849 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.6144 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.835 -DE/DX = 0.0 ! ! A33 A(1,6,8) 108.9244 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.825 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.6266 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.8699 -DE/DX = 0.0 ! ! A37 A(5,9,10) 110.9112 -DE/DX = 0.0 ! ! A38 A(5,9,11) 110.5303 -DE/DX = 0.0001 ! ! A39 A(5,9,12) 110.9112 -DE/DX = 0.0 ! ! A40 A(10,9,11) 108.0382 -DE/DX = -0.0001 ! ! A41 A(10,9,12) 108.3028 -DE/DX = 0.0 ! ! A42 A(11,9,12) 108.0382 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -54.5327 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 65.919 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -177.3303 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 67.6121 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -171.9363 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -55.1856 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -175.6823 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -55.2306 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 61.5201 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.1692 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.9285 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -64.7667 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -66.6971 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 56.0621 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 173.3669 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 177.1837 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -60.0571 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 57.2477 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.5327 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -67.6121 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 175.6823 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -65.919 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 171.9363 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 55.2306 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 177.3303 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 55.1856 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -61.5201 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.1692 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 64.7667 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -177.9285 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 66.6971 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -173.3669 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -56.0621 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -177.1837 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -57.2477 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 60.0571 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 55.3233 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -73.3201 -DE/DX = 0.0 ! ! D39 D(3,4,5,13) 171.0541 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -64.7879 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 166.5687 -DE/DX = 0.0 ! ! D42 D(14,4,5,13) 50.943 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 178.6577 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 50.0144 -DE/DX = 0.0 ! ! D45 D(15,4,5,13) -65.6114 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -55.3233 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -178.6577 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 64.7879 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 73.3201 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -50.0144 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -166.5687 -DE/DX = 0.0 ! ! D52 D(13,5,6,1) -171.0541 -DE/DX = 0.0 ! ! D53 D(13,5,6,7) 65.6114 -DE/DX = 0.0 ! ! D54 D(13,5,6,8) -50.943 -DE/DX = 0.0 ! ! D55 D(4,5,9,10) -56.1339 -DE/DX = 0.0 ! ! D56 D(4,5,9,11) 63.6713 -DE/DX = 0.0 ! ! D57 D(4,5,9,12) -176.5234 -DE/DX = 0.0 ! ! D58 D(6,5,9,10) 176.5234 -DE/DX = 0.0 ! ! D59 D(6,5,9,11) -63.6713 -DE/DX = 0.0 ! ! D60 D(6,5,9,12) 56.1339 -DE/DX = 0.0 ! ! D61 D(13,5,9,10) 60.1948 -DE/DX = 0.0 ! ! D62 D(13,5,9,11) 180.0 -DE/DX = 0.0 ! ! D63 D(13,5,9,12) -60.1948 -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 0.105647D+01 0.268528D+01 0.895714D+01 x -0.493561D+00 -0.125451D+01 -0.418459D+01 y -0.870380D+00 -0.221229D+01 -0.737939D+01 z 0.339069D+00 0.861827D+00 0.287475D+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 0.884773D+02 0.131110D+02 0.145879D+02 aniso 0.287558D+02 0.426117D+01 0.474119D+01 xx 0.882897D+02 0.130832D+02 0.145570D+02 yx 0.122028D+02 0.180826D+01 0.201196D+01 yy 0.933236D+02 0.138291D+02 0.153870D+02 zx -0.581680D+01 -0.861961D+00 -0.959061D+00 zy -0.838311D+01 -0.124225D+01 -0.138219D+01 zz 0.838186D+02 0.124206D+02 0.138198D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01823972 0.01828225 0.02493502 6 1.34944101 2.40037294 0.96396023 6 4.09498446 2.48342595 0.02493502 6 4.23605129 2.23190363 -2.87507287 6 2.88526284 -0.16222797 -3.80767806 6 0.13706490 -0.22470706 -2.87507287 1 -0.78373334 -1.96443675 -3.51885097 1 -0.89071131 1.35439018 -3.73780905 6 4.34088764 -2.59101585 -3.23791294 1 6.24722928 -2.51248670 -4.03330307 1 4.51035691 -2.87378440 -1.19194553 1 3.37285379 -4.23516175 -4.03330307 35 2.74381093 0.07379211 -7.63895852 1 3.32803685 3.88277667 -3.73780905 1 6.20441652 2.22371173 -3.51885097 1 5.18677699 0.96557105 0.92700552 1 4.99833370 4.26186003 0.58977586 1 0.34255139 4.08042215 0.26885136 1 1.29473518 2.49165255 3.03457164 1 0.80558445 -1.66017185 0.92700552 1 -2.01251103 0.06011003 0.58977586 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.105647D+01 0.268528D+01 0.895714D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.105647D+01 0.268528D+01 0.895714D+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 0.884773D+02 0.131110D+02 0.145879D+02 aniso 0.287558D+02 0.426117D+01 0.474119D+01 xx 0.795504D+02 0.117881D+02 0.131161D+02 yx 0.454152D+00 0.672983D-01 0.748795D-01 yy 0.790648D+02 0.117162D+02 0.130360D+02 zx -0.247151D+01 -0.366240D+00 -0.407497D+00 zy 0.412385D+01 0.611091D+00 0.679931D+00 zz 0.106817D+03 0.158286D+02 0.176117D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C7H13Br1\BESSELMAN\26-Jul-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C7H13Br 1-bromo-1-methylcyclohexane conformer 2\\0,1\C,-0.017040 6135,-0.0033549741,0.0076960852\C,-0.0123138634,-0.0107747759,1.543805 4309\C,1.4198503391,-0.0033549799,2.099287169\C,2.2378884312,1.1744888 403,1.5319791387\C,2.2408931258,1.1734073679,-0.0041131634\C,0.8059712 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Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 17 minutes 34.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 28.6 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 12:05:38 2020.