Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556289/Gau-12047.inp" -scrdir="/scratch/webmo-13362/556289/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12048. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; ----------------------- C15H24 cholesterol core ----------------------- 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 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 5 B9 6 A8 1 D7 0 C 10 B10 5 A9 6 D8 0 H 11 B11 10 A10 5 D9 0 H 11 B12 10 A11 5 D10 0 C 11 B13 10 A12 5 D11 0 H 14 B14 11 A13 10 D12 0 H 14 B15 11 A14 10 D13 0 C 14 B16 11 A15 10 D14 0 C 9 B17 10 A16 5 D15 0 H 18 B18 9 A17 10 D16 0 H 18 B19 9 A18 10 D17 0 H 17 B20 18 A19 9 D18 0 H 17 B21 18 A20 9 D19 0 H 10 B22 5 A21 6 D20 0 H 9 B23 10 A22 5 D21 0 H 8 B24 9 A23 10 D22 0 H 8 B25 9 A24 10 D23 0 H 7 B26 6 A25 1 D24 0 C 5 B27 6 A26 1 D25 0 H 28 B28 5 A27 6 D26 0 H 28 B29 5 A28 6 D27 0 H 28 B30 5 A29 6 D28 0 H 4 B31 3 A30 2 D29 0 H 4 B32 3 A31 2 D30 0 H 3 B33 2 A32 1 D31 0 H 3 B34 2 A33 1 D32 0 H 2 B35 1 A34 6 D33 0 H 2 B36 1 A35 6 D34 0 H 1 B37 2 A36 3 D35 0 H 1 B38 2 A37 3 D36 0 Variables: B1 1.53187 B2 1.53247 B3 1.53575 B4 1.55115 B5 1.51536 B6 1.34235 B7 1.49942 B8 1.53499 B9 1.56321 B10 1.5436 B11 1.11456 B12 1.11393 B13 1.53483 B14 1.11687 B15 1.11605 B16 1.53281 B17 1.54148 B18 1.11569 B19 1.11644 B20 1.11606 B21 1.11677 B22 1.11642 B23 1.11614 B24 1.11489 B25 1.11576 B26 1.10322 B27 1.54576 B28 1.11146 B29 1.11281 B30 1.11245 B31 1.11566 B32 1.11451 B33 1.11506 B34 1.11696 B35 1.11643 B36 1.11674 B37 1.11382 B38 1.11546 A1 110.04865 A2 110.39435 A3 114.69648 A4 110.83885 A5 119.74134 A6 124.74133 A7 112.86005 A8 110.9916 A9 114.0333 A10 110.7311 A11 110.26465 A12 112.49918 A13 110.08184 A14 109.88344 A15 109.95014 A16 112.52693 A17 109.67547 A18 109.85757 A19 109.78067 A20 110.11886 A21 107.63019 A22 108.11957 A23 110.93702 A24 109.2174 A25 119.44828 A26 107.88789 A27 113.01399 A28 111.82326 A29 112.21701 A30 107.04573 A31 108.41893 A32 110.03929 A33 109.54577 A34 109.57443 A35 110.18281 A36 110.08089 A37 108.87699 D1 57.6166 D2 -56.22355 D3 -55.57697 D4 -128.9752 D5 -179.51284 D6 16.61507 D7 -167.26699 D8 -169.58812 D9 -56.43568 D10 62.32816 D11 -177.99862 D12 -179.8696 D13 62.44177 D14 -58.84336 D15 -179.47892 D16 -66.95585 D17 175.78899 D18 64.34818 D19 -177.84928 D20 72.13216 D21 -60.36603 D22 76.10821 D23 -165.48058 D24 2.33177 D25 70.50418 D26 -54.56752 D27 65.25222 D28 -173.0047 D29 65.22926 D30 179.84022 D31 -64.68576 D32 178.69793 D33 65.08257 D34 -177.17199 D35 65.64143 D36 -178.69519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 estimate D2E/DX2 ! ! R2 R(1,6) 1.5154 estimate D2E/DX2 ! ! R3 R(1,38) 1.1138 estimate D2E/DX2 ! ! R4 R(1,39) 1.1155 estimate D2E/DX2 ! ! R5 R(2,3) 1.5325 estimate D2E/DX2 ! ! R6 R(2,36) 1.1164 estimate D2E/DX2 ! ! R7 R(2,37) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 1.5357 estimate D2E/DX2 ! ! R9 R(3,34) 1.1151 estimate D2E/DX2 ! ! R10 R(3,35) 1.117 estimate D2E/DX2 ! ! R11 R(4,5) 1.5511 estimate D2E/DX2 ! ! R12 R(4,32) 1.1157 estimate D2E/DX2 ! ! R13 R(4,33) 1.1145 estimate D2E/DX2 ! ! R14 R(5,6) 1.5258 estimate D2E/DX2 ! ! R15 R(5,10) 1.5632 estimate D2E/DX2 ! ! R16 R(5,28) 1.5458 estimate D2E/DX2 ! ! R17 R(6,7) 1.3424 estimate D2E/DX2 ! ! R18 R(7,8) 1.4994 estimate D2E/DX2 ! ! R19 R(7,27) 1.1032 estimate D2E/DX2 ! ! R20 R(8,9) 1.535 estimate D2E/DX2 ! ! R21 R(8,25) 1.1149 estimate D2E/DX2 ! ! R22 R(8,26) 1.1158 estimate D2E/DX2 ! ! R23 R(9,10) 1.5416 estimate D2E/DX2 ! ! R24 R(9,18) 1.5415 estimate D2E/DX2 ! ! R25 R(9,24) 1.1161 estimate D2E/DX2 ! ! R26 R(10,11) 1.5436 estimate D2E/DX2 ! ! R27 R(10,23) 1.1164 estimate D2E/DX2 ! ! R28 R(11,12) 1.1146 estimate D2E/DX2 ! ! R29 R(11,13) 1.1139 estimate D2E/DX2 ! ! R30 R(11,14) 1.5348 estimate D2E/DX2 ! ! R31 R(14,15) 1.1169 estimate D2E/DX2 ! ! R32 R(14,16) 1.1161 estimate D2E/DX2 ! ! R33 R(14,17) 1.5328 estimate D2E/DX2 ! ! R34 R(17,18) 1.5323 estimate D2E/DX2 ! ! R35 R(17,21) 1.1161 estimate D2E/DX2 ! ! R36 R(17,22) 1.1168 estimate D2E/DX2 ! ! R37 R(18,19) 1.1157 estimate D2E/DX2 ! ! R38 R(18,20) 1.1164 estimate D2E/DX2 ! ! R39 R(28,29) 1.1115 estimate D2E/DX2 ! ! R40 R(28,30) 1.1128 estimate D2E/DX2 ! ! R41 R(28,31) 1.1124 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.8388 estimate D2E/DX2 ! ! A2 A(2,1,38) 110.0809 estimate D2E/DX2 ! ! A3 A(2,1,39) 108.877 estimate D2E/DX2 ! ! A4 A(6,1,38) 109.4393 estimate D2E/DX2 ! ! A5 A(6,1,39) 111.5965 estimate D2E/DX2 ! ! A6 A(38,1,39) 105.8901 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.0486 estimate D2E/DX2 ! ! A8 A(1,2,36) 109.5744 estimate D2E/DX2 ! ! A9 A(1,2,37) 110.1828 estimate D2E/DX2 ! ! A10 A(3,2,36) 109.6635 estimate D2E/DX2 ! ! A11 A(3,2,37) 110.1004 estimate D2E/DX2 ! ! A12 A(36,2,37) 107.2243 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.3943 estimate D2E/DX2 ! ! A14 A(2,3,34) 110.0393 estimate D2E/DX2 ! ! A15 A(2,3,35) 109.5458 estimate D2E/DX2 ! ! A16 A(4,3,34) 110.5579 estimate D2E/DX2 ! ! A17 A(4,3,35) 109.8416 estimate D2E/DX2 ! ! A18 A(34,3,35) 106.3793 estimate D2E/DX2 ! ! A19 A(3,4,5) 114.6965 estimate D2E/DX2 ! ! A20 A(3,4,32) 107.0457 estimate D2E/DX2 ! ! A21 A(3,4,33) 108.4189 estimate D2E/DX2 ! ! A22 A(5,4,32) 109.3155 estimate D2E/DX2 ! ! A23 A(5,4,33) 110.4391 estimate D2E/DX2 ! ! A24 A(32,4,33) 106.5674 estimate D2E/DX2 ! ! A25 A(4,5,6) 108.0952 estimate D2E/DX2 ! ! A26 A(4,5,10) 108.6467 estimate D2E/DX2 ! ! A27 A(4,5,28) 109.8296 estimate D2E/DX2 ! ! A28 A(6,5,10) 110.9916 estimate D2E/DX2 ! ! A29 A(6,5,28) 107.8879 estimate D2E/DX2 ! ! A30 A(10,5,28) 111.3341 estimate D2E/DX2 ! ! A31 A(1,6,5) 117.3114 estimate D2E/DX2 ! ! A32 A(1,6,7) 119.7413 estimate D2E/DX2 ! ! A33 A(5,6,7) 122.9072 estimate D2E/DX2 ! ! A34 A(6,7,8) 124.7413 estimate D2E/DX2 ! ! A35 A(6,7,27) 119.4483 estimate D2E/DX2 ! ! A36 A(8,7,27) 115.7868 estimate D2E/DX2 ! ! A37 A(7,8,9) 112.86 estimate D2E/DX2 ! ! A38 A(7,8,25) 106.8191 estimate D2E/DX2 ! ! A39 A(7,8,26) 109.2707 estimate D2E/DX2 ! ! A40 A(9,8,25) 110.937 estimate D2E/DX2 ! ! A41 A(9,8,26) 109.2174 estimate D2E/DX2 ! ! A42 A(25,8,26) 107.5777 estimate D2E/DX2 ! ! A43 A(8,9,10) 110.3076 estimate D2E/DX2 ! ! A44 A(8,9,18) 108.8866 estimate D2E/DX2 ! ! A45 A(8,9,24) 108.9776 estimate D2E/DX2 ! ! A46 A(10,9,18) 112.5269 estimate D2E/DX2 ! ! A47 A(10,9,24) 108.1196 estimate D2E/DX2 ! ! A48 A(18,9,24) 107.9371 estimate D2E/DX2 ! ! A49 A(5,10,9) 112.6546 estimate D2E/DX2 ! ! A50 A(5,10,11) 114.0333 estimate D2E/DX2 ! ! A51 A(5,10,23) 107.6302 estimate D2E/DX2 ! ! A52 A(9,10,11) 110.0256 estimate D2E/DX2 ! ! A53 A(9,10,23) 105.0983 estimate D2E/DX2 ! ! A54 A(11,10,23) 106.7999 estimate D2E/DX2 ! ! A55 A(10,11,12) 110.7311 estimate D2E/DX2 ! ! A56 A(10,11,13) 110.2647 estimate D2E/DX2 ! ! A57 A(10,11,14) 112.4992 estimate D2E/DX2 ! ! A58 A(12,11,13) 107.4326 estimate D2E/DX2 ! ! A59 A(12,11,14) 108.4709 estimate D2E/DX2 ! ! A60 A(13,11,14) 107.2488 estimate D2E/DX2 ! ! A61 A(11,14,15) 110.0818 estimate D2E/DX2 ! ! A62 A(11,14,16) 109.8834 estimate D2E/DX2 ! ! A63 A(11,14,17) 109.9501 estimate D2E/DX2 ! ! A64 A(15,14,16) 107.0748 estimate D2E/DX2 ! ! A65 A(15,14,17) 109.7482 estimate D2E/DX2 ! ! A66 A(16,14,17) 110.0591 estimate D2E/DX2 ! ! A67 A(14,17,18) 109.6801 estimate D2E/DX2 ! ! A68 A(14,17,21) 110.0035 estimate D2E/DX2 ! ! A69 A(14,17,22) 110.0246 estimate D2E/DX2 ! ! A70 A(18,17,21) 109.7807 estimate D2E/DX2 ! ! A71 A(18,17,22) 110.1189 estimate D2E/DX2 ! ! A72 A(21,17,22) 107.2005 estimate D2E/DX2 ! ! A73 A(9,18,17) 112.2493 estimate D2E/DX2 ! ! A74 A(9,18,19) 109.6755 estimate D2E/DX2 ! ! A75 A(9,18,20) 109.8576 estimate D2E/DX2 ! ! A76 A(17,18,19) 108.3894 estimate D2E/DX2 ! ! A77 A(17,18,20) 109.5855 estimate D2E/DX2 ! ! A78 A(19,18,20) 106.9303 estimate D2E/DX2 ! ! A79 A(5,28,29) 113.014 estimate D2E/DX2 ! ! A80 A(5,28,30) 111.8233 estimate D2E/DX2 ! ! A81 A(5,28,31) 112.217 estimate D2E/DX2 ! ! A82 A(29,28,30) 106.2338 estimate D2E/DX2 ! ! A83 A(29,28,31) 104.9472 estimate D2E/DX2 ! ! A84 A(30,28,31) 108.1548 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.577 estimate D2E/DX2 ! ! D2 D(6,1,2,36) 65.0826 estimate D2E/DX2 ! ! D3 D(6,1,2,37) -177.172 estimate D2E/DX2 ! ! D4 D(38,1,2,3) 65.6414 estimate D2E/DX2 ! ! D5 D(38,1,2,36) -173.699 estimate D2E/DX2 ! ! D6 D(38,1,2,37) -55.9536 estimate D2E/DX2 ! ! D7 D(39,1,2,3) -178.6952 estimate D2E/DX2 ! ! D8 D(39,1,2,36) -58.0357 estimate D2E/DX2 ! ! D9 D(39,1,2,37) 59.7098 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 53.2581 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -128.9752 estimate D2E/DX2 ! ! D12 D(38,1,6,5) -68.3378 estimate D2E/DX2 ! ! D13 D(38,1,6,7) 109.4289 estimate D2E/DX2 ! ! D14 D(39,1,6,5) 174.7918 estimate D2E/DX2 ! ! D15 D(39,1,6,7) -7.4415 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 57.6166 estimate D2E/DX2 ! ! D17 D(1,2,3,34) -64.6858 estimate D2E/DX2 ! ! D18 D(1,2,3,35) 178.6979 estimate D2E/DX2 ! ! D19 D(36,2,3,4) -62.9893 estimate D2E/DX2 ! ! D20 D(36,2,3,34) 174.7083 estimate D2E/DX2 ! ! D21 D(36,2,3,35) 58.092 estimate D2E/DX2 ! ! D22 D(37,2,3,4) 179.2608 estimate D2E/DX2 ! ! D23 D(37,2,3,34) 56.9584 estimate D2E/DX2 ! ! D24 D(37,2,3,35) -59.6579 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -56.2236 estimate D2E/DX2 ! ! D26 D(2,3,4,32) 65.2293 estimate D2E/DX2 ! ! D27 D(2,3,4,33) 179.8402 estimate D2E/DX2 ! ! D28 D(34,3,4,5) 65.7736 estimate D2E/DX2 ! ! D29 D(34,3,4,32) -172.7736 estimate D2E/DX2 ! ! D30 D(34,3,4,33) -58.1626 estimate D2E/DX2 ! ! D31 D(35,3,4,5) -177.1286 estimate D2E/DX2 ! ! D32 D(35,3,4,32) -55.6758 estimate D2E/DX2 ! ! D33 D(35,3,4,33) 58.9352 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 49.1394 estimate D2E/DX2 ! ! D35 D(3,4,5,10) 169.6709 estimate D2E/DX2 ! ! D36 D(3,4,5,28) -68.3339 estimate D2E/DX2 ! ! D37 D(32,4,5,6) -71.0642 estimate D2E/DX2 ! ! D38 D(32,4,5,10) 49.4672 estimate D2E/DX2 ! ! D39 D(32,4,5,28) 171.4624 estimate D2E/DX2 ! ! D40 D(33,4,5,6) 171.9948 estimate D2E/DX2 ! ! D41 D(33,4,5,10) -67.4738 estimate D2E/DX2 ! ! D42 D(33,4,5,28) 54.5214 estimate D2E/DX2 ! ! D43 D(4,5,6,1) -48.2117 estimate D2E/DX2 ! ! D44 D(4,5,6,7) 134.0981 estimate D2E/DX2 ! ! D45 D(10,5,6,1) -167.267 estimate D2E/DX2 ! ! D46 D(10,5,6,7) 15.0428 estimate D2E/DX2 ! ! D47 D(28,5,6,1) 70.5042 estimate D2E/DX2 ! ! D48 D(28,5,6,7) -107.186 estimate D2E/DX2 ! ! D49 D(4,5,10,9) -161.9831 estimate D2E/DX2 ! ! D50 D(4,5,10,11) 71.6885 estimate D2E/DX2 ! ! D51 D(4,5,10,23) -46.5912 estimate D2E/DX2 ! ! D52 D(6,5,10,9) -43.2597 estimate D2E/DX2 ! ! D53 D(6,5,10,11) -169.5881 estimate D2E/DX2 ! ! D54 D(6,5,10,23) 72.1322 estimate D2E/DX2 ! ! D55 D(28,5,10,9) 76.9424 estimate D2E/DX2 ! ! D56 D(28,5,10,11) -49.386 estimate D2E/DX2 ! ! D57 D(28,5,10,23) -167.6657 estimate D2E/DX2 ! ! D58 D(4,5,28,29) 63.0349 estimate D2E/DX2 ! ! D59 D(4,5,28,30) -177.1453 estimate D2E/DX2 ! ! D60 D(4,5,28,31) -55.4022 estimate D2E/DX2 ! ! D61 D(6,5,28,29) -54.5675 estimate D2E/DX2 ! ! D62 D(6,5,28,30) 65.2522 estimate D2E/DX2 ! ! D63 D(6,5,28,31) -173.0047 estimate D2E/DX2 ! ! D64 D(10,5,28,29) -176.5851 estimate D2E/DX2 ! ! D65 D(10,5,28,30) -56.7654 estimate D2E/DX2 ! ! D66 D(10,5,28,31) 64.9777 estimate D2E/DX2 ! ! D67 D(1,6,7,8) -179.5128 estimate D2E/DX2 ! ! D68 D(1,6,7,27) 2.3318 estimate D2E/DX2 ! ! D69 D(5,6,7,8) -1.8765 estimate D2E/DX2 ! ! D70 D(5,6,7,27) 179.9681 estimate D2E/DX2 ! ! D71 D(6,7,8,9) 16.6151 estimate D2E/DX2 ! ! D72 D(6,7,8,25) -105.5643 estimate D2E/DX2 ! ! D73 D(6,7,8,26) 138.3379 estimate D2E/DX2 ! ! D74 D(27,7,8,9) -165.1688 estimate D2E/DX2 ! ! D75 D(27,7,8,25) 72.6518 estimate D2E/DX2 ! ! D76 D(27,7,8,26) -43.446 estimate D2E/DX2 ! ! D77 D(7,8,9,10) -43.7276 estimate D2E/DX2 ! ! D78 D(7,8,9,18) -167.67 estimate D2E/DX2 ! ! D79 D(7,8,9,24) 74.823 estimate D2E/DX2 ! ! D80 D(25,8,9,10) 76.1082 estimate D2E/DX2 ! ! D81 D(25,8,9,18) -47.8342 estimate D2E/DX2 ! ! D82 D(25,8,9,24) -165.3412 estimate D2E/DX2 ! ! D83 D(26,8,9,10) -165.4806 estimate D2E/DX2 ! ! D84 D(26,8,9,18) 70.5771 estimate D2E/DX2 ! ! D85 D(26,8,9,24) -46.93 estimate D2E/DX2 ! ! D86 D(8,9,10,5) 58.708 estimate D2E/DX2 ! ! D87 D(8,9,10,11) -172.8412 estimate D2E/DX2 ! ! D88 D(8,9,10,23) -58.1983 estimate D2E/DX2 ! ! D89 D(18,9,10,5) -179.4789 estimate D2E/DX2 ! ! D90 D(18,9,10,11) -51.0281 estimate D2E/DX2 ! ! D91 D(18,9,10,23) 63.6148 estimate D2E/DX2 ! ! D92 D(24,9,10,5) -60.366 estimate D2E/DX2 ! ! D93 D(24,9,10,11) 68.0848 estimate D2E/DX2 ! ! D94 D(24,9,10,23) -177.2723 estimate D2E/DX2 ! ! D95 D(8,9,18,17) 176.2085 estimate D2E/DX2 ! ! D96 D(8,9,18,19) 55.6601 estimate D2E/DX2 ! ! D97 D(8,9,18,20) -61.5951 estimate D2E/DX2 ! ! D98 D(10,9,18,17) 53.5926 estimate D2E/DX2 ! ! D99 D(10,9,18,19) -66.9558 estimate D2E/DX2 ! ! D100 D(10,9,18,20) 175.789 estimate D2E/DX2 ! ! D101 D(24,9,18,17) -65.6267 estimate D2E/DX2 ! ! D102 D(24,9,18,19) 173.8249 estimate D2E/DX2 ! ! D103 D(24,9,18,20) 56.5697 estimate D2E/DX2 ! ! D104 D(5,10,11,12) -56.4357 estimate D2E/DX2 ! ! D105 D(5,10,11,13) 62.3282 estimate D2E/DX2 ! ! D106 D(5,10,11,14) -177.9986 estimate D2E/DX2 ! ! D107 D(9,10,11,12) 175.8732 estimate D2E/DX2 ! ! D108 D(9,10,11,13) -65.363 estimate D2E/DX2 ! ! D109 D(9,10,11,14) 54.3102 estimate D2E/DX2 ! ! D110 D(23,10,11,12) 62.3175 estimate D2E/DX2 ! ! D111 D(23,10,11,13) -178.9186 estimate D2E/DX2 ! ! D112 D(23,10,11,14) -59.2454 estimate D2E/DX2 ! ! D113 D(10,11,14,15) -179.8696 estimate D2E/DX2 ! ! D114 D(10,11,14,16) 62.4418 estimate D2E/DX2 ! ! D115 D(10,11,14,17) -58.8434 estimate D2E/DX2 ! ! D116 D(12,11,14,15) 57.2894 estimate D2E/DX2 ! ! D117 D(12,11,14,16) -60.3993 estimate D2E/DX2 ! ! D118 D(12,11,14,17) 178.3156 estimate D2E/DX2 ! ! D119 D(13,11,14,15) -58.4603 estimate D2E/DX2 ! ! D120 D(13,11,14,16) -176.1489 estimate D2E/DX2 ! ! D121 D(13,11,14,17) 62.5659 estimate D2E/DX2 ! ! D122 D(11,14,17,18) 58.6125 estimate D2E/DX2 ! ! D123 D(11,14,17,21) -62.2308 estimate D2E/DX2 ! ! D124 D(11,14,17,22) 179.8887 estimate D2E/DX2 ! ! D125 D(15,14,17,18) 179.8389 estimate D2E/DX2 ! ! D126 D(15,14,17,21) 58.9956 estimate D2E/DX2 ! ! D127 D(15,14,17,22) -58.8849 estimate D2E/DX2 ! ! D128 D(16,14,17,18) -62.5674 estimate D2E/DX2 ! ! D129 D(16,14,17,21) 176.5893 estimate D2E/DX2 ! ! D130 D(16,14,17,22) 58.7088 estimate D2E/DX2 ! ! D131 D(14,17,18,9) -56.6299 estimate D2E/DX2 ! ! D132 D(14,17,18,19) 64.6593 estimate D2E/DX2 ! ! D133 D(14,17,18,20) -178.9807 estimate D2E/DX2 ! ! D134 D(21,17,18,9) 64.3482 estimate D2E/DX2 ! ! D135 D(21,17,18,19) -174.3627 estimate D2E/DX2 ! ! D136 D(21,17,18,20) -58.0027 estimate D2E/DX2 ! ! D137 D(22,17,18,9) -177.8493 estimate D2E/DX2 ! ! D138 D(22,17,18,19) -56.5601 estimate D2E/DX2 ! ! D139 D(22,17,18,20) 59.7999 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= 234 maximum allowed number of steps= 234. 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 1.531870 3 6 0 1.439601 0.000000 2.057227 4 6 0 2.206645 1.215616 1.516454 5 6 0 2.229720 1.331794 -0.030162 6 6 0 0.800594 1.168230 -0.539075 7 6 0 0.257554 1.978700 -1.461114 8 6 0 0.950140 3.157418 -2.076921 9 6 0 2.470713 3.131311 -1.868695 10 6 0 2.805253 2.732603 -0.417622 11 6 0 4.320659 2.881539 -0.164507 12 1 0 4.565470 2.667780 0.901615 13 1 0 4.889377 2.155745 -0.789497 14 6 0 4.838882 4.284154 -0.510640 15 1 0 5.936758 4.346393 -0.315198 16 1 0 4.346156 5.042850 0.142947 17 6 0 4.556619 4.597051 -1.984390 18 6 0 3.050487 4.507297 -2.251691 19 1 0 2.540431 5.306666 -1.663806 20 1 0 2.848501 4.717266 -3.329445 21 1 0 5.100091 3.874686 -2.638929 22 1 0 4.931420 5.618248 -2.237095 23 1 0 2.295362 3.495365 0.218454 24 1 0 2.917326 2.368395 -2.550057 25 1 0 0.501128 4.070097 -1.620435 26 1 0 0.729594 3.184188 -3.170340 27 1 0 -0.781963 1.807844 -1.788701 28 6 0 3.080765 0.188885 -0.629214 29 1 0 2.662075 -0.819507 -0.421396 30 1 0 3.161901 0.269973 -1.736101 31 1 0 4.109722 0.164914 -0.207068 32 1 0 1.724682 2.124717 1.947658 33 1 0 3.245088 1.184753 1.919968 34 1 0 1.952090 -0.946959 1.767443 35 1 0 1.429891 0.023919 3.173891 36 1 0 -0.536403 0.904861 1.905907 37 1 0 -0.549148 -0.892801 1.917164 38 1 0 0.431462 -0.952983 -0.382425 39 1 0 -1.055190 0.024034 -0.360893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531870 0.000000 3 C 2.510903 1.532466 0.000000 4 C 2.940517 2.519374 1.535746 0.000000 5 C 2.597352 3.030721 2.599068 1.551145 0.000000 6 C 1.515359 2.508889 2.917854 2.490868 1.525827 7 C 2.473144 3.597157 4.206092 3.639665 2.521021 8 C 3.896878 4.888295 5.224944 4.273376 3.026458 9 C 4.404719 5.241505 5.126515 3.898570 2.583900 10 C 3.938397 4.374595 3.931539 2.529867 1.563211 11 C 5.196001 5.463429 4.641106 3.173324 2.606106 12 H 5.364092 5.325204 4.268905 2.837404 2.847595 13 H 5.401532 5.825976 4.965081 3.660369 2.886046 14 C 6.483017 6.777950 6.041774 4.522577 3.969259 15 H 7.364481 7.586033 6.689092 5.202928 4.786563 16 H 6.658817 6.800626 6.127223 4.594752 4.275652 17 C 6.770041 7.366121 6.869013 5.404848 4.460422 18 C 5.889932 6.628463 6.440298 5.074065 3.961396 19 H 6.114143 6.695285 6.574086 5.192509 4.308705 20 H 6.438305 7.348398 7.297523 6.013008 4.767555 21 H 6.927342 7.643277 7.103961 5.719256 4.637995 22 H 7.803090 8.371900 7.886616 6.395052 5.526610 23 H 4.187360 4.383073 4.041162 2.624868 2.178798 24 H 4.541242 5.548172 5.387024 4.286079 2.810198 25 H 4.409379 5.172412 5.565215 4.571315 3.607672 26 H 4.552189 5.725569 6.162031 5.293675 3.942393 27 H 2.660680 3.860824 4.795290 4.495171 3.519846 28 C 3.150032 3.767900 3.153737 2.534197 1.545763 29 H 2.817057 3.401982 2.882638 2.846824 2.228922 30 H 3.617257 4.555232 4.174750 3.519356 2.215096 31 H 4.118239 4.465526 3.504822 2.774204 2.219755 32 H 3.358917 2.768001 2.146555 1.115657 2.189878 33 H 3.952280 3.476328 2.163854 1.114513 2.203544 34 H 2.798436 2.182403 1.115056 2.191922 2.915678 35 H 3.481199 2.177475 1.116963 2.184168 3.551933 36 H 2.176921 1.116425 2.178592 2.787931 3.403245 37 H 2.184989 1.116741 2.184454 3.492906 4.057464 38 H 1.113815 2.181481 2.806496 3.385238 2.928827 39 H 1.115458 2.167154 3.474459 3.947641 3.551092 6 7 8 9 10 6 C 0.000000 7 C 1.342352 0.000000 8 C 2.518771 1.499423 0.000000 9 C 2.900151 2.528380 1.534986 0.000000 10 C 2.545716 2.854472 2.524913 1.541589 0.000000 11 C 3.932759 4.359488 3.885079 2.527636 1.543602 12 H 4.300992 4.961397 4.709781 3.503924 2.200671 13 H 4.213792 4.683609 4.263613 2.822469 2.194226 14 C 5.100742 5.216041 4.341093 2.963374 2.559612 15 H 6.044091 6.258790 5.420673 3.987888 3.524363 16 H 5.296116 5.355249 4.473879 3.349324 2.832995 17 C 5.287105 5.060784 3.884301 2.552016 2.999702 18 C 4.375436 3.849583 2.502833 1.541480 2.563881 19 H 4.628035 4.040788 2.705356 2.186094 2.872091 20 H 4.957394 4.207543 2.757847 2.189011 3.524127 21 H 5.497270 5.332183 4.248814 2.838926 3.391879 22 H 6.304733 5.974402 4.683154 3.517905 4.019704 23 H 2.867707 3.045305 2.681898 2.125906 1.116418 24 H 3.156739 2.900353 2.171690 1.116135 2.166215 25 H 3.111246 2.111552 1.114887 2.195955 2.923122 26 H 3.315522 2.144173 1.115761 2.174528 3.477031 27 H 2.115457 1.103223 2.214634 3.512530 3.950083 28 C 2.483228 3.444708 3.930345 3.250592 2.567329 29 H 2.725814 3.833106 4.635453 4.211919 3.554996 30 H 2.795623 3.380917 3.653134 2.946621 2.816048 31 H 3.473788 4.438654 4.736496 3.774502 2.887733 32 H 2.820044 3.713961 4.226538 4.016758 2.670526 33 H 3.467379 4.581204 5.013314 4.329285 2.837890 34 H 3.334665 4.674881 5.712176 5.488420 4.363665 35 H 3.935935 5.165154 6.133516 6.013890 4.703994 36 H 2.799082 3.622199 4.811107 5.314833 4.461624 37 H 3.478903 4.506557 5.882590 6.296489 5.463221 38 H 2.158782 3.128671 4.476131 4.800937 4.384024 39 H 2.187434 2.598943 4.096852 4.935649 4.716204 11 12 13 14 15 11 C 0.000000 12 H 1.114558 0.000000 13 H 1.113926 1.796373 0.000000 14 C 1.534826 2.163766 2.147192 0.000000 15 H 2.186385 2.485720 2.474046 1.116872 0.000000 16 H 2.183218 2.502924 3.082193 1.116054 1.795819 17 C 2.512097 3.471482 2.738333 1.532812 2.180324 18 C 2.934751 3.952509 3.324052 2.505874 3.479433 19 H 3.361302 4.200700 4.026197 2.767345 3.778347 20 H 3.943853 5.005022 4.144623 3.477767 4.331346 21 H 2.777880 3.778609 2.533684 2.183004 2.514407 22 H 3.486865 4.323271 3.753163 2.183807 2.514360 23 H 2.150645 2.510976 3.088602 2.761026 3.777407 24 H 2.814874 3.836672 2.652127 3.394368 4.245473 25 H 4.256902 4.984587 4.859211 4.482586 5.596969 26 H 4.692801 5.617957 4.902030 5.016989 6.051208 27 H 5.461464 6.047507 5.769189 6.273711 7.331894 28 C 3.000613 3.269971 2.676810 4.458281 5.053730 29 H 4.063821 4.187415 3.734769 5.549218 6.117300 30 H 3.260813 3.831061 2.726970 4.519697 5.131861 31 H 2.725135 2.775108 2.215964 4.194278 4.564485 32 H 3.431198 3.075582 4.184289 4.517150 5.272376 33 H 2.894991 2.231552 3.314772 4.249038 4.715615 34 H 4.898974 4.543760 4.979194 6.394355 6.945110 35 H 5.259985 4.688828 5.676370 6.583814 7.153278 36 H 5.637812 5.490501 6.186195 6.793601 7.660240 37 H 6.503386 6.314144 6.796853 7.856588 8.631314 38 H 5.465977 5.643466 5.450037 6.846123 7.641741 39 H 6.091277 6.338387 6.329753 7.274004 8.220232 16 17 18 19 20 16 H 0.000000 17 C 2.183711 0.000000 18 C 2.774863 1.532298 0.000000 19 H 2.567995 2.161328 1.115686 0.000000 20 H 3.795587 2.177451 1.116441 1.793502 0.000000 21 H 3.109961 1.116062 2.179685 3.090840 2.501282 22 H 2.517581 1.116772 2.184567 2.478421 2.518640 23 H 2.570246 3.343578 2.774137 2.623695 3.792967 24 H 4.055433 2.823857 2.163713 3.092074 2.475758 25 H 4.340508 4.105746 2.662491 2.385318 2.974846 26 H 5.245190 4.248385 2.825080 3.170755 2.620193 27 H 6.363500 6.026477 4.710528 4.826557 4.900909 28 C 5.075276 4.842167 4.613245 5.249193 5.277446 29 H 6.125508 5.947382 5.645855 6.252070 6.256786 30 H 5.264374 4.553074 4.270030 5.075403 4.734488 31 H 4.896190 4.796085 4.915155 5.569773 5.662493 32 H 4.317940 5.439972 5.006893 4.881897 5.985992 33 H 4.388059 5.348635 5.336656 5.507281 6.339737 34 H 6.651943 7.183026 6.863586 7.157334 7.672371 35 H 6.548350 7.569533 7.222461 7.248726 8.144529 36 H 6.638551 7.396320 6.567263 6.448694 7.307594 37 H 7.895809 8.451595 7.713481 7.797579 8.399035 38 H 7.179893 7.098316 6.337831 6.728513 6.832184 39 H 7.390325 7.418937 6.366423 6.521677 6.788044 21 22 23 24 25 21 H 0.000000 22 H 1.797200 0.000000 23 H 4.021819 4.181525 0.000000 24 H 2.653540 3.836152 3.053123 0.000000 25 H 4.714444 4.733342 2.632700 3.098064 0.000000 26 H 4.456505 4.944789 3.745983 2.415873 1.799788 27 H 6.292320 6.882077 4.043060 3.818196 2.606228 28 C 4.658515 5.957197 3.502601 2.909745 4.764541 29 H 5.735576 7.063383 4.377444 3.841754 5.478651 30 H 4.191137 5.655637 3.869668 2.264004 4.640477 31 H 4.545018 5.876653 3.816397 3.430268 5.501819 32 H 5.957563 6.324562 2.279144 4.659530 4.244158 33 H 5.608950 6.307199 3.022591 4.635684 5.328131 34 H 7.250813 8.247101 4.717144 5.528477 6.225260 35 H 7.879572 8.534401 4.640538 6.361809 6.341902 36 H 7.825948 8.323315 4.192506 5.824585 4.850802 37 H 8.683365 9.470389 5.498442 6.527474 6.184501 38 H 7.084794 8.177439 4.860348 4.680780 5.173862 39 H 7.609498 8.405645 4.859216 5.105816 4.514332 26 27 28 29 30 26 H 0.000000 27 H 2.467399 0.000000 28 C 4.577900 4.345815 0.000000 29 H 5.226926 4.542455 1.111460 0.000000 30 H 4.057809 4.233424 1.112815 1.779113 0.000000 31 H 5.415004 5.397163 1.112446 1.763719 1.802038 32 H 5.320393 4.510439 3.496667 3.893530 4.367580 33 H 6.019692 5.509956 2.741731 3.136710 3.769693 34 H 6.553059 5.264043 2.882362 2.304634 3.901203 35 H 7.122289 5.718567 4.149242 3.893037 5.212334 36 H 5.706695 3.811274 4.474747 4.315095 5.229221 37 H 6.643774 4.591419 4.564028 3.973184 5.335755 38 H 4.997754 3.327489 2.895440 2.234943 3.283803 39 H 4.589665 2.301145 4.147927 3.812254 4.442470 31 32 33 34 35 31 H 0.000000 32 H 3.764584 0.000000 33 H 2.512359 1.787718 0.000000 34 H 3.128951 3.085350 2.497860 0.000000 35 H 4.316510 2.450287 2.492950 1.787006 0.000000 36 H 5.157390 2.569494 3.791862 3.104997 2.500031 37 H 5.228403 3.778446 4.325792 2.506301 2.517208 38 H 3.848382 4.071111 4.217514 2.633302 3.820809 39 H 5.169123 4.179709 5.004197 3.810036 4.320918 36 37 38 39 36 H 0.000000 37 H 1.797743 0.000000 38 H 3.102387 2.500665 0.000000 39 H 2.486640 2.507231 1.779090 0.000000 Stoichiometry C15H24 Framework group C1[X(C15H24)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910491 0.984757 0.298297 2 6 0 3.580220 -0.024333 -0.639693 3 6 0 3.001031 -1.423715 -0.405763 4 6 0 1.479957 -1.415606 -0.617381 5 6 0 0.709230 -0.393318 0.258380 6 6 0 1.404586 0.958892 0.131285 7 6 0 0.737438 2.105675 -0.072952 8 6 0 -0.748693 2.211221 -0.241903 9 6 0 -1.493692 0.956922 0.235477 10 6 0 -0.767263 -0.313614 -0.248812 11 6 0 -1.612659 -1.563016 0.078306 12 1 0 -1.133994 -2.481898 -0.332518 13 1 0 -1.695760 -1.694666 1.181298 14 6 0 -3.040151 -1.468285 -0.477556 15 1 0 -3.615279 -2.389401 -0.216448 16 1 0 -3.010350 -1.405305 -1.591433 17 6 0 -3.745607 -0.236104 0.100005 18 6 0 -2.953184 1.026232 -0.255684 19 1 0 -2.970935 1.152302 -1.364082 20 1 0 -3.458337 1.920778 0.181407 21 1 0 -3.829850 -0.329218 1.208981 22 1 0 -4.783816 -0.164846 -0.305238 23 1 0 -0.738329 -0.225827 -1.361397 24 1 0 -1.506763 0.945238 1.351475 25 1 0 -0.937761 2.399049 -1.324468 26 1 0 -1.121613 3.097550 0.324025 27 1 0 1.298279 3.052098 -0.155676 28 6 0 0.771757 -0.821750 1.742267 29 1 0 1.806010 -0.829082 2.149220 30 1 0 0.185296 -0.137759 2.395395 31 1 0 0.395008 -1.856889 1.897447 32 1 0 1.300863 -1.187643 -1.694715 33 1 0 1.094573 -2.446622 -0.442377 34 1 0 3.251388 -1.773807 0.622880 35 1 0 3.477893 -2.147998 -1.109768 36 1 0 3.409699 0.280376 -1.700108 37 1 0 4.684193 -0.032858 -0.471520 38 1 0 3.170103 0.753919 1.356550 39 1 0 3.328715 1.998752 0.095443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1530048 0.4363949 0.3582384 Standard basis: 6-31G(d) (6D, 7F) There are 273 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 516 primitive gaussians, 273 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1085.9808955567 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.22D-03 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -586.056696728 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0108 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19361 -10.18042 -10.17976 -10.17813 -10.17800 Alpha occ. eigenvalues -- -10.17761 -10.17728 -10.17713 -10.17691 -10.17648 Alpha occ. eigenvalues -- -10.17611 -10.17539 -10.17406 -10.17371 -10.16860 Alpha occ. eigenvalues -- -0.85368 -0.81719 -0.77972 -0.76554 -0.73833 Alpha occ. eigenvalues -- -0.71510 -0.69949 -0.66815 -0.61591 -0.61095 Alpha occ. eigenvalues -- -0.58985 -0.56973 -0.54701 -0.54061 -0.49178 Alpha occ. eigenvalues -- -0.47319 -0.45144 -0.44594 -0.44247 -0.43611 Alpha occ. eigenvalues -- -0.43117 -0.40951 -0.40751 -0.39765 -0.39249 Alpha occ. eigenvalues -- -0.38521 -0.37638 -0.37300 -0.35469 -0.34999 Alpha occ. eigenvalues -- -0.34485 -0.33735 -0.33476 -0.32582 -0.32554 Alpha occ. eigenvalues -- -0.31547 -0.31219 -0.30522 -0.30211 -0.27270 Alpha occ. eigenvalues -- -0.26781 -0.22233 Alpha virt. eigenvalues -- 0.03234 0.08311 0.09272 0.09529 0.10415 Alpha virt. eigenvalues -- 0.11542 0.12341 0.13572 0.13830 0.14412 Alpha virt. eigenvalues -- 0.15373 0.15726 0.16260 0.16812 0.17106 Alpha virt. eigenvalues -- 0.17408 0.17522 0.18002 0.18080 0.19229 Alpha virt. eigenvalues -- 0.19741 0.20162 0.20732 0.21064 0.22615 Alpha virt. eigenvalues -- 0.23125 0.23459 0.24146 0.24970 0.25923 Alpha virt. eigenvalues -- 0.26505 0.27036 0.27366 0.27655 0.28614 Alpha virt. eigenvalues -- 0.29927 0.30602 0.30960 0.32620 0.33071 Alpha virt. eigenvalues -- 0.38906 0.46246 0.51002 0.51041 0.51724 Alpha virt. eigenvalues -- 0.53035 0.53780 0.54791 0.54926 0.55884 Alpha virt. eigenvalues -- 0.57316 0.57328 0.59460 0.60585 0.61877 Alpha virt. eigenvalues -- 0.63156 0.63700 0.64664 0.65701 0.66312 Alpha virt. eigenvalues -- 0.67055 0.67460 0.68800 0.69078 0.69645 Alpha virt. eigenvalues -- 0.71842 0.73248 0.75051 0.75254 0.77380 Alpha virt. eigenvalues -- 0.78189 0.79923 0.81243 0.81634 0.82361 Alpha virt. eigenvalues -- 0.82746 0.83788 0.84398 0.84662 0.85038 Alpha virt. eigenvalues -- 0.86412 0.87352 0.87725 0.88695 0.88764 Alpha virt. eigenvalues -- 0.89643 0.90019 0.91792 0.91861 0.92423 Alpha virt. eigenvalues -- 0.93295 0.93836 0.94989 0.95414 0.96086 Alpha virt. eigenvalues -- 0.96445 0.96845 0.97478 0.98325 1.00271 Alpha virt. eigenvalues -- 1.01847 1.02605 1.04020 1.05574 1.07814 Alpha virt. eigenvalues -- 1.13411 1.13605 1.15257 1.17975 1.20346 Alpha virt. eigenvalues -- 1.21706 1.23784 1.25859 1.27424 1.29435 Alpha virt. eigenvalues -- 1.35627 1.38452 1.40404 1.42884 1.46070 Alpha virt. eigenvalues -- 1.48501 1.50928 1.54068 1.57546 1.59521 Alpha virt. eigenvalues -- 1.61828 1.65391 1.66533 1.67350 1.71388 Alpha virt. eigenvalues -- 1.72007 1.73135 1.75262 1.78212 1.79561 Alpha virt. eigenvalues -- 1.81494 1.83437 1.84784 1.86134 1.87815 Alpha virt. eigenvalues -- 1.88225 1.88943 1.90162 1.91244 1.93512 Alpha virt. eigenvalues -- 1.95591 1.96506 1.97418 1.98535 1.98920 Alpha virt. eigenvalues -- 1.99738 2.00796 2.02892 2.02968 2.04351 Alpha virt. eigenvalues -- 2.04938 2.05789 2.08508 2.10409 2.11646 Alpha virt. eigenvalues -- 2.12557 2.14585 2.16282 2.17487 2.18401 Alpha virt. eigenvalues -- 2.23739 2.26614 2.28202 2.28836 2.29595 Alpha virt. eigenvalues -- 2.31124 2.33275 2.35632 2.36351 2.36798 Alpha virt. eigenvalues -- 2.39072 2.40968 2.41516 2.42338 2.43636 Alpha virt. eigenvalues -- 2.45160 2.47467 2.49746 2.53719 2.54221 Alpha virt. eigenvalues -- 2.57984 2.60577 2.62986 2.64081 2.66003 Alpha virt. eigenvalues -- 2.68645 2.73313 2.74659 2.76999 2.78399 Alpha virt. eigenvalues -- 2.81124 2.83945 2.88853 2.94428 3.00961 Alpha virt. eigenvalues -- 3.12032 4.12528 4.17419 4.18407 4.24986 Alpha virt. eigenvalues -- 4.26912 4.30044 4.32837 4.41454 4.46888 Alpha virt. eigenvalues -- 4.55732 4.57305 4.60842 4.61818 4.70530 Alpha virt. eigenvalues -- 4.82019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.138304 0.352966 -0.048187 -0.017387 -0.061090 0.366587 2 C 0.352966 5.035422 0.380573 -0.045544 -0.010464 -0.037677 3 C -0.048187 0.380573 5.031255 0.364564 -0.032607 -0.017276 4 C -0.017387 -0.045544 0.364564 5.110006 0.367520 -0.038682 5 C -0.061090 -0.010464 -0.032607 0.367520 4.894177 0.387271 6 C 0.366587 -0.037677 -0.017276 -0.038682 0.387271 4.704800 7 C -0.044061 -0.000766 0.000690 0.003262 -0.039407 0.687631 8 C 0.007413 -0.000225 -0.000008 0.000291 -0.027392 -0.025174 9 C 0.000031 0.000031 -0.000118 0.004821 -0.023851 -0.012620 10 C 0.004973 -0.000099 0.003558 -0.047868 0.362722 -0.033008 11 C -0.000130 -0.000006 0.000126 -0.005926 -0.032367 0.003516 12 H -0.000001 -0.000000 -0.000122 0.002105 -0.003764 0.000061 13 H -0.000000 0.000000 -0.000008 0.000000 -0.008269 0.000057 14 C 0.000001 0.000000 -0.000000 0.000058 0.003542 -0.000087 15 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000098 0.000001 16 H 0.000000 0.000000 -0.000000 -0.000010 -0.000058 -0.000001 17 C 0.000000 -0.000000 0.000000 -0.000003 0.000085 -0.000010 18 C 0.000003 0.000000 0.000001 -0.000104 0.003384 0.000775 19 H -0.000000 0.000000 0.000000 -0.000002 0.000015 -0.000026 20 H -0.000000 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-0.039931 0.368086 -0.040987 -0.004438 -0.000905 -0.000513 37 H -0.030612 0.358958 -0.033638 0.004889 0.000252 0.004286 38 H 0.359368 -0.043963 -0.005487 -0.000488 -0.002770 -0.037813 39 H 0.359493 -0.032926 0.004877 0.000019 0.003893 -0.032539 7 8 9 10 11 12 1 C -0.044061 0.007413 0.000031 0.004973 -0.000130 -0.000001 2 C -0.000766 -0.000225 0.000031 -0.000099 -0.000006 -0.000000 3 C 0.000690 -0.000008 -0.000118 0.003558 0.000126 -0.000122 4 C 0.003262 0.000291 0.004821 -0.047868 -0.005926 0.002105 5 C -0.039407 -0.027392 -0.023851 0.362722 -0.032367 -0.003764 6 C 0.687631 -0.025174 -0.012620 -0.033008 0.003516 0.000061 7 C 5.043876 0.335017 -0.036421 -0.018555 0.000715 -0.000006 8 C 0.335017 5.103573 0.371807 -0.037484 0.004520 -0.000153 9 C -0.036421 0.371807 4.956934 0.375451 -0.038829 0.004833 10 C -0.018555 -0.037484 0.375451 5.024541 0.363012 -0.034462 11 C 0.000715 0.004520 -0.038829 0.363012 5.076228 0.362666 12 H -0.000006 -0.000153 0.004833 -0.034462 0.362666 0.611906 13 H -0.000028 0.000049 -0.006915 -0.035326 0.366091 -0.035430 14 C -0.000009 0.000132 -0.014204 -0.031114 0.368155 -0.034457 15 H -0.000000 0.000007 0.000190 0.003957 -0.031830 -0.003019 16 H 0.000000 -0.000045 -0.000971 -0.005625 -0.039872 -0.003442 17 C -0.000146 0.004030 -0.036065 -0.012147 -0.046004 0.005026 18 C 0.003887 -0.043441 0.368823 -0.035254 -0.013402 0.000075 19 H 0.000127 -0.007268 -0.037791 -0.006875 -0.000810 -0.000031 20 H 0.000092 -0.003401 -0.032017 0.004519 0.000043 0.000015 21 H -0.000000 0.000027 -0.004835 -0.001158 -0.005499 -0.000004 22 H 0.000002 -0.000130 0.004277 0.000169 0.004989 -0.000173 23 H 0.000904 -0.005057 -0.054221 0.362332 -0.049305 -0.004563 24 H -0.000163 -0.042212 0.367091 -0.049630 -0.005666 -0.000098 25 H -0.037351 0.356695 -0.030016 -0.007794 -0.000071 0.000002 26 H -0.030864 0.355713 -0.032005 0.005470 -0.000142 0.000003 27 H 0.346630 -0.054832 0.004204 -0.000042 0.000007 -0.000000 28 C -0.003289 0.001053 -0.009205 -0.043153 -0.009207 -0.001112 29 H -0.000218 -0.000007 0.000010 0.004844 0.000272 -0.000050 30 H 0.001985 -0.000089 0.001734 -0.005804 -0.000717 0.000113 31 H 0.000010 -0.000053 0.000382 -0.006583 0.001397 0.000786 32 H 0.000395 -0.000045 0.000139 -0.006980 -0.000205 0.000405 33 H -0.000117 -0.000012 -0.000070 -0.004511 0.001049 0.004404 34 H -0.000072 -0.000000 0.000002 0.000060 -0.000006 0.000007 35 H -0.000000 -0.000000 0.000002 -0.000107 -0.000000 0.000006 36 H 0.001032 -0.000037 -0.000004 -0.000066 0.000002 0.000000 37 H -0.000077 0.000003 -0.000000 0.000010 0.000000 -0.000000 38 H -0.001933 -0.000177 -0.000043 0.000082 0.000006 0.000000 39 H -0.006091 0.000192 0.000004 -0.000099 0.000001 0.000000 13 14 15 16 17 18 1 C -0.000000 0.000001 -0.000000 0.000000 0.000000 0.000003 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 3 C -0.000008 -0.000000 -0.000000 -0.000000 0.000000 0.000001 4 C 0.000000 0.000058 -0.000002 -0.000010 -0.000003 -0.000104 5 C -0.008269 0.003542 -0.000098 -0.000058 0.000085 0.003384 6 C 0.000057 -0.000087 0.000001 -0.000001 -0.000010 0.000775 7 C -0.000028 -0.000009 -0.000000 0.000000 -0.000146 0.003887 8 C 0.000049 0.000132 0.000007 -0.000045 0.004030 -0.043441 9 C -0.006915 -0.014204 0.000190 -0.000971 -0.036065 0.368823 10 C -0.035326 -0.031114 0.003957 -0.005625 -0.012147 -0.035254 11 C 0.366091 0.368155 -0.031830 -0.039872 -0.046004 -0.013402 12 H -0.035430 -0.034457 -0.003019 -0.003442 0.005026 0.000075 13 H 0.614718 -0.042165 -0.003632 0.005860 -0.005957 -0.000638 14 C -0.042165 5.016323 0.365577 0.368426 0.380374 -0.047013 15 H -0.003632 0.365577 0.616447 -0.035627 -0.034627 0.004990 16 H 0.005860 0.368426 -0.035627 0.618595 -0.039532 -0.005168 17 C -0.005957 0.380374 -0.034627 -0.039532 5.015787 0.368459 18 C -0.000638 -0.047013 0.004990 -0.005168 0.368459 5.057937 19 H 0.000160 -0.005245 -0.000022 0.005552 -0.041025 0.365122 20 H -0.000036 0.005056 -0.000178 -0.000019 -0.033908 0.361854 21 H 0.006023 -0.039608 -0.003611 0.005597 0.369128 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-0.000000 -0.000019 0.005541 31 H 0.000000 0.000000 -0.000009 -0.000000 -0.000017 0.000079 32 H -0.000002 0.000000 -0.000000 -0.000000 0.008299 0.000003 33 H 0.000000 0.000000 0.000000 -0.000000 -0.000164 -0.000006 34 H -0.000000 0.000000 -0.000000 -0.000000 0.000003 -0.000001 35 H 0.000000 0.000000 0.000000 -0.000000 -0.000013 0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000014 -0.000000 37 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000012 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000001 25 26 27 28 29 30 1 C -0.000187 -0.000186 -0.014886 -0.003749 0.002519 -0.000270 2 C 0.000028 -0.000002 0.000375 -0.001502 -0.000299 0.000037 3 C 0.000002 -0.000000 -0.000012 -0.003442 0.001439 0.000027 4 C 0.000067 -0.000003 -0.000146 -0.060136 -0.005288 0.005339 5 C 0.001343 0.000229 0.006284 0.354239 -0.027071 -0.029695 6 C -0.005370 0.001728 -0.033783 -0.062722 -0.007240 -0.001608 7 C -0.037351 -0.030864 0.346630 -0.003289 -0.000218 0.001985 8 C 0.356695 0.355713 -0.054832 0.001053 -0.000007 -0.000089 9 C -0.030016 -0.032005 0.004204 -0.009205 0.000010 0.001734 10 C -0.007794 0.005470 -0.000042 -0.043153 0.004844 -0.005804 11 C -0.000071 -0.000142 0.000007 -0.009207 0.000272 -0.000717 12 H 0.000002 0.000003 -0.000000 -0.001112 -0.000050 0.000113 13 H 0.000004 0.000002 -0.000000 0.002837 -0.000005 0.000628 14 C -0.000035 -0.000004 0.000000 0.000314 -0.000004 -0.000030 15 H -0.000000 -0.000000 0.000000 0.000005 -0.000000 0.000000 16 H -0.000011 0.000001 -0.000000 0.000002 0.000000 -0.000001 17 C 0.000241 -0.000096 0.000002 -0.000052 0.000000 0.000004 18 C -0.007896 -0.003156 -0.000139 0.000055 0.000001 -0.000111 19 H 0.007443 -0.000221 -0.000003 -0.000004 0.000000 0.000002 20 H -0.000331 0.003798 0.000000 0.000002 -0.000000 0.000008 21 H 0.000007 0.000004 -0.000000 -0.000017 0.000000 0.000001 22 H -0.000005 -0.000001 -0.000000 0.000000 0.000000 -0.000000 23 H 0.003858 0.000084 -0.000059 0.005990 -0.000123 -0.000019 24 H 0.005564 -0.006079 -0.000029 0.001140 -0.000123 0.005541 25 H 0.612093 -0.036485 0.001751 -0.000067 -0.000000 0.000014 26 H -0.036485 0.614146 -0.003348 0.000085 -0.000000 -0.000016 27 H 0.001751 -0.003348 0.630356 -0.000208 -0.000010 -0.000038 28 C -0.000067 0.000085 -0.000208 5.214869 0.364032 0.362998 29 H -0.000000 -0.000000 -0.000010 0.364032 0.581275 -0.030483 30 H 0.000014 -0.000016 -0.000038 0.362998 -0.030483 0.574000 31 H 0.000002 -0.000002 0.000005 0.357173 -0.033227 -0.028874 32 H -0.000014 0.000002 -0.000015 0.006242 -0.000043 -0.000166 33 H -0.000002 0.000000 0.000004 -0.007679 -0.000045 -0.000012 34 H -0.000000 0.000000 0.000000 0.002477 0.002887 -0.000109 35 H 0.000000 -0.000000 -0.000000 0.000026 -0.000055 0.000002 36 H -0.000007 0.000001 0.000047 0.000107 0.000000 0.000001 37 H -0.000000 0.000000 -0.000024 -0.000025 -0.000003 -0.000001 38 H -0.000009 0.000021 0.000299 0.001147 0.003925 0.000158 39 H 0.000002 -0.000019 0.008460 0.000069 -0.000073 -0.000019 31 32 33 34 35 36 1 C 0.000012 -0.000389 0.000155 -0.003634 0.004867 -0.039931 2 C 0.000048 -0.005306 0.005028 -0.039994 -0.034348 0.368086 3 C -0.000066 -0.041748 -0.034871 0.370129 0.365209 -0.040987 4 C -0.004151 0.362639 0.355704 -0.039288 -0.029992 -0.004438 5 C -0.026584 -0.036014 -0.030064 -0.004810 0.003963 -0.000905 6 C 0.004959 -0.003454 0.005023 -0.001854 0.000162 -0.000513 7 C 0.000010 0.000395 -0.000117 -0.000072 -0.000000 0.001032 8 C -0.000053 -0.000045 -0.000012 -0.000000 -0.000000 -0.000037 9 C 0.000382 0.000139 -0.000070 0.000002 0.000002 -0.000004 10 C -0.006583 -0.006980 -0.004511 0.000060 -0.000107 -0.000066 11 C 0.001397 -0.000205 0.001049 -0.000006 -0.000000 0.000002 12 H 0.000786 0.000405 0.004404 0.000007 0.000006 0.000000 13 H 0.001853 0.000012 0.000166 -0.000003 0.000000 -0.000000 14 C 0.000013 -0.000031 -0.000092 0.000000 -0.000000 -0.000000 15 H 0.000005 0.000001 0.000005 0.000000 0.000000 0.000000 16 H -0.000002 -0.000003 0.000006 -0.000000 0.000000 -0.000000 17 C 0.000006 0.000000 0.000000 -0.000000 -0.000000 0.000000 18 C -0.000002 -0.000009 -0.000001 -0.000000 -0.000000 -0.000000 19 H 0.000000 -0.000002 0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000009 -0.000000 0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 23 H -0.000017 0.008299 -0.000164 0.000003 -0.000013 0.000014 24 H 0.000079 0.000003 -0.000006 -0.000001 0.000000 -0.000000 25 H 0.000002 -0.000014 -0.000002 -0.000000 0.000000 -0.000007 26 H -0.000002 0.000002 0.000000 0.000000 -0.000000 0.000001 27 H 0.000005 -0.000015 0.000004 0.000000 -0.000000 0.000047 28 C 0.357173 0.006242 -0.007679 0.002477 0.000026 0.000107 29 H -0.033227 -0.000043 -0.000045 0.002887 -0.000055 0.000000 30 H -0.028874 -0.000166 -0.000012 -0.000109 0.000002 0.000001 31 H 0.586394 0.000018 0.004370 0.000404 -0.000030 0.000000 32 H 0.000018 0.617917 -0.034913 0.005747 -0.004835 0.005733 33 H 0.004370 -0.034913 0.615360 -0.003590 -0.002768 0.000023 34 H 0.000404 0.005747 -0.003590 0.613870 -0.036379 0.005533 35 H -0.000030 -0.004835 -0.002768 -0.036379 0.614826 -0.004200 36 H 0.000000 0.005733 0.000023 0.005533 -0.004200 0.614861 37 H -0.000002 0.000001 -0.000163 -0.003554 -0.002915 -0.034822 38 H -0.000167 0.000114 0.000000 0.003831 -0.000005 0.005877 39 H 0.000003 -0.000025 0.000014 0.000020 -0.000175 -0.004111 37 38 39 1 C -0.030612 0.359368 0.359493 2 C 0.358958 -0.043963 -0.032926 3 C -0.033638 -0.005487 0.004877 4 C 0.004889 -0.000488 0.000019 5 C 0.000252 -0.002770 0.003893 6 C 0.004286 -0.037813 -0.032539 7 C -0.000077 -0.001933 -0.006091 8 C 0.000003 -0.000177 0.000192 9 C -0.000000 -0.000043 0.000004 10 C 0.000010 0.000082 -0.000099 11 C 0.000000 0.000006 0.000001 12 H -0.000000 0.000000 0.000000 13 H -0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 17 C 0.000000 0.000000 -0.000000 18 C -0.000000 -0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 23 H 0.000000 -0.000001 0.000001 24 H -0.000000 -0.000012 0.000001 25 H -0.000000 -0.000009 0.000002 26 H 0.000000 0.000021 -0.000019 27 H -0.000024 0.000299 0.008460 28 C -0.000025 0.001147 0.000069 29 H -0.000003 0.003925 -0.000073 30 H -0.000001 0.000158 -0.000019 31 H -0.000002 -0.000167 0.000003 32 H 0.000001 0.000114 -0.000025 33 H -0.000163 0.000000 0.000014 34 H -0.003554 0.003831 0.000020 35 H -0.002915 -0.000005 -0.000175 36 H -0.034822 0.005877 -0.004111 37 H 0.620216 -0.003686 -0.002408 38 H -0.003686 0.620124 -0.034571 39 H -0.002408 -0.034571 0.603429 Mulliken charges: 1 1 C -0.331867 2 C -0.248407 3 C -0.264070 4 C -0.272664 5 C 0.054514 6 C 0.188420 7 C -0.206681 8 C -0.293281 9 C -0.090564 10 C -0.091956 11 C -0.272805 12 H 0.128474 13 H 0.129183 14 C -0.255151 15 H 0.124382 16 H 0.123943 17 C -0.253862 18 C -0.257145 19 H 0.121366 20 H 0.124179 21 H 0.123469 22 H 0.123691 23 H 0.110245 24 H 0.118233 25 H 0.136536 26 H 0.131340 27 H 0.109150 28 C -0.469296 29 H 0.143163 30 H 0.145471 31 H 0.141849 32 H 0.126527 33 H 0.127768 34 H 0.128323 35 H 0.126760 36 H 0.128704 37 H 0.123315 38 H 0.136172 39 H 0.132575 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063120 2 C 0.003612 3 C -0.008988 4 C -0.018369 5 C 0.054514 6 C 0.188420 7 C -0.097531 8 C -0.025404 9 C 0.027668 10 C 0.018289 11 C -0.015148 14 C -0.006826 17 C -0.006703 18 C -0.011601 28 C -0.038813 Electronic spatial extent (au): = 3398.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0282 Y= -0.1902 Z= 0.0420 Tot= 0.1968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.9713 YY= -94.9050 ZZ= -94.9482 XY= -0.4883 XZ= 0.0888 YZ= -0.2258 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0298 YY= 0.0365 ZZ= -0.0067 XY= -0.4883 XZ= 0.0888 YZ= -0.2258 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0176 YYY= 2.9048 ZZZ= -1.3196 XYY= 0.3261 XXY= 0.9916 XXZ= 1.8098 XZZ= -1.3251 YZZ= -0.9917 YYZ= 0.0399 XYZ= -0.4564 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3200.3298 YYYY= -1116.8405 ZZZZ= -414.2238 XXXY= 2.8547 XXXZ= 7.7650 YYYX= 5.4602 YYYZ= 0.0709 ZZZX= -0.5800 ZZZY= 0.4317 XXYY= -720.6121 XXZZ= -597.3974 YYZZ= -261.9547 XXYZ= -0.0358 YYXZ= -6.4337 ZZXY= -4.7332 N-N= 1.085980895557D+03 E-N=-3.526403649704D+03 KE= 5.798154418941D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008615891 -0.004220394 -0.003821416 2 6 -0.006340769 -0.009062298 0.008764058 3 6 0.000943367 -0.005464379 0.009482382 4 6 0.006582494 0.003205430 0.015075481 5 6 0.000222919 -0.000624284 0.001957707 6 6 -0.010829000 0.001569483 -0.011676629 7 6 -0.004855232 -0.002971470 0.001107619 8 6 -0.005300913 -0.002470064 -0.006162903 9 6 -0.002518310 0.001231086 -0.006771073 10 6 0.000569377 0.008826070 0.001011318 11 6 0.008813524 -0.004761365 0.008513814 12 1 -0.002571830 -0.000894794 -0.010685799 13 1 -0.005607338 0.004953627 0.006907596 14 6 0.008612316 0.003601991 0.002843164 15 1 -0.011615734 -0.000732961 -0.000028535 16 1 0.004834366 -0.005965790 -0.006385830 17 6 0.005413003 0.009648707 -0.004451511 18 6 0.001959106 0.005646733 -0.006662333 19 1 0.002823029 -0.007408907 -0.005365421 20 1 -0.000587159 -0.002059350 0.010844623 21 1 -0.003932747 0.006817642 0.006390403 22 1 -0.003168303 -0.010886972 0.000888439 23 1 0.002924115 -0.007704935 -0.002114529 24 1 -0.004974803 0.006509521 0.004713104 25 1 0.005956795 -0.002715387 -0.007247816 26 1 0.000294030 0.003306271 0.010128095 27 1 0.007377302 -0.000117102 0.003571734 28 6 0.011315971 -0.013969165 -0.004804450 29 1 0.000927349 0.011085854 -0.001766377 30 1 -0.000440015 0.000405448 0.011015477 31 1 -0.009193305 0.002470202 -0.004247487 32 1 0.005250601 -0.006454667 -0.005518891 33 1 -0.008976955 0.002131617 -0.005144131 34 1 -0.005339501 0.008206315 0.002828993 35 1 0.002180748 0.000028741 -0.011466642 36 1 0.004963228 -0.008679318 -0.003768515 37 1 0.004326548 0.009720342 -0.003462384 38 1 -0.003524385 0.005560462 0.005567584 39 1 0.012102000 0.002238057 -0.000058917 ------------------------------------------------------------------- Cartesian Forces: Max 0.015075481 RMS 0.006311879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011481991 RMS 0.003310729 Search for a local minimum. Step number 1 out of a maximum of 234 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 0.00434 0.00467 0.00506 0.00532 Eigenvalues --- 0.00605 0.00611 0.01000 0.01124 0.01588 Eigenvalues --- 0.01737 0.01783 0.02305 0.02635 0.03050 Eigenvalues --- 0.03234 0.03596 0.03713 0.03818 0.04238 Eigenvalues --- 0.04288 0.04369 0.04564 0.04704 0.04724 Eigenvalues --- 0.04739 0.04801 0.04878 0.04938 0.05167 Eigenvalues --- 0.05199 0.05335 0.05497 0.05529 0.05582 Eigenvalues --- 0.05803 0.05886 0.06078 0.06721 0.06807 Eigenvalues --- 0.07579 0.07824 0.07863 0.07884 0.07960 Eigenvalues --- 0.08217 0.08243 0.08461 0.08533 0.08657 Eigenvalues --- 0.09089 0.09509 0.10261 0.10468 0.11205 Eigenvalues --- 0.11913 0.12048 0.13193 0.14090 0.15044 Eigenvalues --- 0.15175 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16885 0.17200 0.19639 0.19890 0.21873 Eigenvalues --- 0.23094 0.25556 0.26539 0.27007 0.27209 Eigenvalues --- 0.27273 0.28011 0.28014 0.28447 0.28644 Eigenvalues --- 0.28706 0.28718 0.28841 0.29369 0.30320 Eigenvalues --- 0.31469 0.31874 0.31883 0.31893 0.31897 Eigenvalues --- 0.31927 0.31929 0.31930 0.31959 0.31966 Eigenvalues --- 0.31967 0.31998 0.32005 0.32008 0.32029 Eigenvalues --- 0.32071 0.32088 0.32122 0.32127 0.32188 Eigenvalues --- 0.32199 0.32304 0.32342 0.32446 0.33328 Eigenvalues --- 0.53975 RFO step: Lambda=-1.12956879D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01984611 RMS(Int)= 0.00025836 Iteration 2 RMS(Cart)= 0.00028925 RMS(Int)= 0.00009897 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89481 0.00280 0.00000 0.01048 0.01050 2.90532 R2 2.86361 0.00130 0.00000 0.00471 0.00472 2.86834 R3 2.10481 -0.00803 0.00000 -0.02410 -0.02410 2.08070 R4 2.10791 -0.01138 0.00000 -0.03432 -0.03432 2.07359 R5 2.89594 -0.00026 0.00000 0.00027 0.00028 2.89622 R6 2.10974 -0.01068 0.00000 -0.03231 -0.03231 2.07742 R7 2.11033 -0.01109 0.00000 -0.03359 -0.03359 2.07675 R8 2.90214 0.00104 0.00000 0.00275 0.00273 2.90487 R9 2.10715 -0.01016 0.00000 -0.03060 -0.03060 2.07655 R10 2.11075 -0.01148 0.00000 -0.03479 -0.03479 2.07596 R11 2.93124 0.00408 0.00000 0.01285 0.01283 2.94407 R12 2.10829 -0.00966 0.00000 -0.02915 -0.02915 2.07913 R13 2.10612 -0.01029 0.00000 -0.03093 -0.03093 2.07520 R14 2.88339 0.00623 0.00000 0.01912 0.01911 2.90250 R15 2.95404 0.00274 0.00000 0.00937 0.00931 2.96335 R16 2.92107 0.00137 0.00000 0.00469 0.00469 2.92576 R17 2.53668 -0.00352 0.00000 -0.00626 -0.00622 2.53046 R18 2.83350 0.00345 0.00000 0.01005 0.01010 2.84360 R19 2.08479 -0.00799 0.00000 -0.02320 -0.02320 2.06159 R20 2.90070 0.00024 0.00000 0.00002 0.00000 2.90070 R21 2.10683 -0.00759 0.00000 -0.02285 -0.02285 2.08398 R22 2.10848 -0.00990 0.00000 -0.02990 -0.02990 2.07859 R23 2.91318 0.00336 0.00000 0.01315 0.01317 2.92635 R24 2.91298 0.00012 0.00000 0.00016 0.00017 2.91315 R25 2.10919 -0.00932 0.00000 -0.02816 -0.02816 2.08103 R26 2.91698 0.00096 0.00000 0.00157 0.00156 2.91855 R27 2.10972 -0.00780 0.00000 -0.02361 -0.02361 2.08612 R28 2.10621 -0.01061 0.00000 -0.03192 -0.03192 2.07429 R29 2.10501 -0.00997 0.00000 -0.02991 -0.02991 2.07510 R30 2.90040 0.00073 0.00000 0.00278 0.00276 2.90316 R31 2.11058 -0.01146 0.00000 -0.03473 -0.03473 2.07585 R32 2.10904 -0.00993 0.00000 -0.03000 -0.03000 2.07904 R33 2.89660 0.00034 0.00000 0.00101 0.00100 2.89759 R34 2.89562 0.00055 0.00000 0.00352 0.00353 2.89915 R35 2.10905 -0.01008 0.00000 -0.03045 -0.03045 2.07861 R36 2.11039 -0.01122 0.00000 -0.03397 -0.03397 2.07642 R37 2.10834 -0.00943 0.00000 -0.02845 -0.02845 2.07990 R38 2.10977 -0.01075 0.00000 -0.03252 -0.03252 2.07725 R39 2.10036 -0.01074 0.00000 -0.03198 -0.03198 2.06837 R40 2.10292 -0.01096 0.00000 -0.03278 -0.03278 2.07014 R41 2.10222 -0.01017 0.00000 -0.03038 -0.03038 2.07184 A1 1.93450 0.00248 0.00000 0.02075 0.02072 1.95523 A2 1.92127 -0.00383 0.00000 -0.03014 -0.03007 1.89121 A3 1.90026 0.00331 0.00000 0.02894 0.02920 1.92946 A4 1.91008 0.00167 0.00000 0.00988 0.01001 1.92009 A5 1.94773 -0.00433 0.00000 -0.03214 -0.03243 1.91530 A6 1.84813 0.00053 0.00000 0.00115 0.00134 1.84947 A7 1.92071 0.00072 0.00000 0.00835 0.00810 1.92881 A8 1.91243 -0.00109 0.00000 -0.01328 -0.01322 1.89922 A9 1.92305 0.00050 0.00000 0.00851 0.00833 1.93139 A10 1.91399 -0.00069 0.00000 -0.01052 -0.01045 1.90354 A11 1.92161 0.00080 0.00000 0.01349 0.01337 1.93498 A12 1.87142 -0.00028 0.00000 -0.00722 -0.00715 1.86426 A13 1.92674 0.00072 0.00000 0.00770 0.00757 1.93432 A14 1.92055 -0.00101 0.00000 -0.01067 -0.01063 1.90992 A15 1.91193 0.00139 0.00000 0.01675 0.01683 1.92876 A16 1.92960 0.00006 0.00000 -0.00104 -0.00099 1.92860 A17 1.91710 -0.00104 0.00000 -0.00810 -0.00820 1.90889 A18 1.85667 -0.00015 0.00000 -0.00495 -0.00495 1.85172 A19 2.00183 -0.00017 0.00000 0.00483 0.00477 2.00660 A20 1.86830 0.00162 0.00000 0.01319 0.01323 1.88153 A21 1.89227 0.00163 0.00000 0.01808 0.01812 1.91038 A22 1.90791 -0.00141 0.00000 -0.01870 -0.01878 1.88914 A23 1.92753 -0.00133 0.00000 -0.01179 -0.01188 1.91565 A24 1.85995 -0.00026 0.00000 -0.00555 -0.00592 1.85403 A25 1.88662 0.00112 0.00000 0.00855 0.00851 1.89513 A26 1.89624 0.00014 0.00000 -0.00601 -0.00599 1.89025 A27 1.91689 -0.00118 0.00000 -0.00645 -0.00650 1.91039 A28 1.93717 -0.00065 0.00000 -0.00145 -0.00145 1.93571 A29 1.88300 0.00055 0.00000 0.00943 0.00949 1.89249 A30 1.94315 0.00003 0.00000 -0.00373 -0.00381 1.93934 A31 2.04747 -0.00304 0.00000 -0.00974 -0.00991 2.03756 A32 2.08988 0.00320 0.00000 0.01136 0.01132 2.10120 A33 2.14514 -0.00013 0.00000 -0.00069 -0.00080 2.14434 A34 2.17715 0.00118 0.00000 0.00545 0.00545 2.18260 A35 2.08477 -0.00250 0.00000 -0.01369 -0.01369 2.07108 A36 2.02086 0.00130 0.00000 0.00831 0.00830 2.02917 A37 1.96978 0.00017 0.00000 0.00584 0.00573 1.97551 A38 1.86434 0.00298 0.00000 0.03256 0.03275 1.89709 A39 1.90713 0.00089 0.00000 0.01334 0.01315 1.92028 A40 1.93622 -0.00304 0.00000 -0.03011 -0.03028 1.90593 A41 1.90620 0.00101 0.00000 0.01065 0.01046 1.91666 A42 1.87758 -0.00208 0.00000 -0.03376 -0.03406 1.84353 A43 1.92523 0.00035 0.00000 0.00499 0.00486 1.93009 A44 1.90043 0.00244 0.00000 0.02168 0.02178 1.92221 A45 1.90202 -0.00137 0.00000 -0.01699 -0.01695 1.88507 A46 1.96397 -0.00171 0.00000 -0.00596 -0.00616 1.95780 A47 1.88704 0.00023 0.00000 -0.00041 -0.00038 1.88666 A48 1.88386 -0.00000 0.00000 -0.00441 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0.00011 0.00000 0.00915 0.00892 1.92320 A68 1.91992 -0.00097 0.00000 -0.01550 -0.01544 1.90449 A69 1.92029 0.00101 0.00000 0.01379 0.01371 1.93400 A70 1.91603 0.00009 0.00000 -0.00308 -0.00300 1.91304 A71 1.92194 0.00035 0.00000 0.00575 0.00558 1.92752 A72 1.87100 -0.00060 0.00000 -0.01063 -0.01058 1.86042 A73 1.95912 0.00186 0.00000 0.01726 0.01719 1.97631 A74 1.91420 -0.00144 0.00000 -0.01877 -0.01886 1.89534 A75 1.91738 -0.00162 0.00000 -0.00909 -0.00946 1.90792 A76 1.89175 -0.00017 0.00000 0.00144 0.00158 1.89334 A77 1.91263 0.00154 0.00000 0.01880 0.01879 1.93142 A78 1.86629 -0.00024 0.00000 -0.01089 -0.01111 1.85518 A79 1.97247 -0.00358 0.00000 -0.01891 -0.01895 1.95352 A80 1.95168 -0.00040 0.00000 -0.00551 -0.00558 1.94611 A81 1.95856 -0.00115 0.00000 -0.00553 -0.00555 1.95301 A82 1.85413 0.00189 0.00000 0.00898 0.00889 1.86302 A83 1.83167 0.00331 0.00000 0.02515 0.02517 1.85684 A84 1.88766 0.00039 0.00000 -0.00134 -0.00138 1.88628 D1 -0.97000 0.00036 0.00000 0.02487 0.02509 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0.00000 -0.01126 -0.01119 0.85218 D39 2.99258 -0.00138 0.00000 -0.02369 -0.02358 2.96900 D40 3.00188 0.00120 0.00000 0.01374 0.01366 3.01553 D41 -1.17764 0.00116 0.00000 0.01351 0.01338 -1.16426 D42 0.95158 0.00055 0.00000 0.00108 0.00099 0.95257 D43 -0.84145 0.00123 0.00000 0.01650 0.01636 -0.82510 D44 2.34045 0.00030 0.00000 -0.01049 -0.01048 2.32997 D45 -2.91936 0.00074 0.00000 0.01939 0.01926 -2.90010 D46 0.26255 -0.00019 0.00000 -0.00760 -0.00758 0.25497 D47 1.23053 0.00075 0.00000 0.01872 0.01864 1.24917 D48 -1.87075 -0.00018 0.00000 -0.00827 -0.00820 -1.87894 D49 -2.82714 -0.00023 0.00000 0.00508 0.00512 -2.82201 D50 1.25120 -0.00126 0.00000 -0.01266 -0.01253 1.23867 D51 -0.81317 -0.00017 0.00000 0.00958 0.00950 -0.80367 D52 -0.75502 0.00085 0.00000 0.01096 0.01095 -0.74407 D53 -2.95987 -0.00018 0.00000 -0.00678 -0.00670 -2.96657 D54 1.25894 0.00091 0.00000 0.01545 0.01533 1.27427 D55 1.34290 0.00112 0.00000 0.01942 0.01942 1.36232 D56 -0.86195 0.00009 0.00000 0.00168 0.00177 -0.86018 D57 -2.92632 0.00119 0.00000 0.02391 0.02380 -2.90252 D58 1.10017 0.00114 0.00000 0.02794 0.02786 1.12803 D59 -3.09177 0.00078 0.00000 0.02229 0.02225 -3.06952 D60 -0.96695 0.00017 0.00000 0.01253 0.01250 -0.95445 D61 -0.95238 0.00013 0.00000 0.01582 0.01581 -0.93658 D62 1.13887 -0.00023 0.00000 0.01017 0.01019 1.14906 D63 -3.01950 -0.00084 0.00000 0.00042 0.00044 -3.01906 D64 -3.08199 0.00056 0.00000 0.01371 0.01372 -3.06828 D65 -0.99074 0.00020 0.00000 0.00805 0.00810 -0.98264 D66 1.13407 -0.00042 0.00000 -0.00170 -0.00165 1.13243 D67 -3.13309 -0.00043 0.00000 -0.01273 -0.01290 3.13720 D68 0.04070 -0.00004 0.00000 -0.01562 -0.01577 0.02492 D69 -0.03275 0.00038 0.00000 0.01442 0.01441 -0.01835 D70 3.14104 0.00077 0.00000 0.01153 0.01153 -3.13062 D71 0.28999 -0.00061 0.00000 -0.02217 -0.02227 0.26771 D72 -1.84244 0.00104 0.00000 -0.01055 -0.01064 -1.85308 D73 2.41445 0.00143 0.00000 0.00484 0.00480 2.41925 D74 -2.88274 -0.00105 0.00000 -0.01974 -0.01982 -2.90256 D75 1.26801 0.00060 0.00000 -0.00812 -0.00819 1.25983 D76 -0.75828 0.00099 0.00000 0.00727 0.00725 -0.75103 D77 -0.76319 0.00090 0.00000 0.02534 0.02543 -0.73777 D78 -2.92639 0.00116 0.00000 0.01486 0.01485 -2.91155 D79 1.30591 0.00055 0.00000 0.01747 0.01755 1.32346 D80 1.32834 0.00269 0.00000 0.04984 0.04971 1.37805 D81 -0.83486 0.00295 0.00000 0.03936 0.03913 -0.79573 D82 -2.88575 0.00235 0.00000 0.04196 0.04184 -2.84391 D83 -2.88818 -0.00107 0.00000 -0.00317 -0.00312 -2.89130 D84 1.23180 -0.00081 0.00000 -0.01366 -0.01370 1.21810 D85 -0.81908 -0.00141 0.00000 -0.01105 -0.01100 -0.83008 D86 1.02465 -0.00086 0.00000 -0.01979 -0.01987 1.00478 D87 -3.01665 -0.00155 0.00000 -0.01423 -0.01423 -3.03087 D88 -1.01575 -0.00031 0.00000 -0.00205 -0.00204 -1.01779 D89 -3.13250 0.00134 0.00000 0.00753 0.00742 -3.12508 D90 -0.89061 0.00065 0.00000 0.01309 0.01307 -0.87754 D91 1.11029 0.00189 0.00000 0.02527 0.02525 1.13554 D92 -1.05359 0.00045 0.00000 -0.00181 -0.00188 -1.05547 D93 1.18830 -0.00024 0.00000 0.00375 0.00376 1.19207 D94 -3.09399 0.00100 0.00000 0.01593 0.01595 -3.07804 D95 3.07542 -0.00057 0.00000 -0.00720 -0.00726 3.06816 D96 0.97145 -0.00059 0.00000 -0.00748 -0.00740 0.96405 D97 -1.07504 0.00151 0.00000 0.02219 0.02203 -1.05301 D98 0.93537 -0.00161 0.00000 -0.02498 -0.02496 0.91041 D99 -1.16860 -0.00163 0.00000 -0.02525 -0.02510 -1.19370 D100 3.06810 0.00048 0.00000 0.00441 0.00433 3.07243 D101 -1.14540 -0.00086 0.00000 -0.01799 -0.01801 -1.16341 D102 3.03382 -0.00087 0.00000 -0.01826 -0.01815 3.01567 D103 0.98733 0.00123 0.00000 0.01140 0.01128 0.99861 D104 -0.98499 0.00156 0.00000 0.03001 0.02993 -0.95506 D105 1.08783 -0.00040 0.00000 0.00085 0.00087 1.08870 D106 -3.10666 -0.00021 0.00000 0.00444 0.00441 -3.10225 D107 3.06957 0.00141 0.00000 0.01575 0.01573 3.08530 D108 -1.14080 -0.00055 0.00000 -0.01340 -0.01332 -1.15412 D109 0.94789 -0.00035 0.00000 -0.00981 -0.00979 0.93811 D110 1.08765 0.00000 0.00000 -0.00544 -0.00550 1.08214 D111 -3.12272 -0.00195 0.00000 -0.03459 -0.03456 3.12591 D112 -1.03403 -0.00176 0.00000 -0.03100 -0.03102 -1.06505 D113 -3.13932 -0.00077 0.00000 -0.00445 -0.00435 3.13952 D114 1.08981 0.00009 0.00000 0.00977 0.00981 1.09963 D115 -1.02701 0.00096 0.00000 0.02157 0.02163 -1.00538 D116 0.99989 -0.00086 0.00000 -0.01491 -0.01489 0.98500 D117 -1.05417 0.00000 0.00000 -0.00069 -0.00072 -1.05489 D118 3.11219 0.00088 0.00000 0.01111 0.01110 3.12329 D119 -1.02032 -0.00120 0.00000 -0.01135 -0.01134 -1.03167 D120 -3.07438 -0.00033 0.00000 0.00286 0.00282 -3.07156 D121 1.09198 0.00054 0.00000 0.01466 0.01465 1.10663 D122 1.02298 -0.00123 0.00000 -0.03005 -0.03017 0.99281 D123 -1.08613 -0.00079 0.00000 -0.02224 -0.02231 -1.10845 D124 3.13965 -0.00008 0.00000 -0.00819 -0.00821 3.13144 D125 3.13878 -0.00061 0.00000 -0.01564 -0.01561 3.12317 D126 1.02967 -0.00018 0.00000 -0.00784 -0.00776 1.02191 D127 -1.02774 0.00054 0.00000 0.00622 0.00635 -1.02139 D128 -1.09201 -0.00110 0.00000 -0.02556 -0.02560 -1.11761 D129 3.08206 -0.00066 0.00000 -0.01776 -0.01775 3.06432 D130 1.02466 0.00005 0.00000 -0.00370 -0.00364 1.02102 D131 -0.98838 0.00120 0.00000 0.02820 0.02833 -0.96004 D132 1.12852 0.00046 0.00000 0.01663 0.01668 1.14520 D133 -3.12380 0.00092 0.00000 0.01473 0.01465 -3.10915 D134 1.12309 0.00013 0.00000 0.01288 0.01297 1.13606 D135 -3.04320 -0.00061 0.00000 0.00131 0.00133 -3.04188 D136 -1.01234 -0.00016 0.00000 -0.00059 -0.00070 -1.01304 D137 -3.10406 -0.00035 0.00000 0.00148 0.00157 -3.10248 D138 -0.98716 -0.00109 0.00000 -0.01009 -0.01008 -0.99724 D139 1.04370 -0.00063 0.00000 -0.01199 -0.01211 1.03160 Item Value Threshold Converged? Maximum Force 0.011482 0.000450 NO RMS Force 0.003311 0.000300 NO Maximum Displacement 0.101391 0.001800 NO RMS Displacement 0.019834 0.001200 NO Predicted change in Energy=-6.077588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010852 0.000208 0.010654 2 6 0 0.003771 -0.012072 1.547963 3 6 0 1.444066 0.007026 2.071506 4 6 0 2.212961 1.214895 1.512212 5 6 0 2.226927 1.323382 -0.041878 6 6 0 0.789385 1.158349 -0.556994 7 6 0 0.247917 1.971385 -1.472896 8 6 0 0.941585 3.150311 -2.100018 9 6 0 2.461400 3.141961 -1.884905 10 6 0 2.803452 2.728456 -0.432303 11 6 0 4.317696 2.870573 -0.163740 12 1 0 4.546297 2.631324 0.882859 13 1 0 4.871558 2.147431 -0.777023 14 6 0 4.846240 4.272696 -0.502668 15 1 0 5.923429 4.326452 -0.294179 16 1 0 4.363441 5.018675 0.146033 17 6 0 4.560960 4.618731 -1.968957 18 6 0 3.057218 4.514816 -2.254651 19 1 0 2.537159 5.291227 -1.673172 20 1 0 2.847600 4.729243 -3.312192 21 1 0 5.109087 3.919442 -2.617373 22 1 0 4.928888 5.625355 -2.211206 23 1 0 2.295054 3.462074 0.217304 24 1 0 2.897396 2.393781 -2.565236 25 1 0 0.520059 4.076087 -1.674089 26 1 0 0.717507 3.190448 -3.176144 27 1 0 -0.783656 1.797553 -1.782419 28 6 0 3.091949 0.182320 -0.630756 29 1 0 2.660942 -0.803292 -0.428738 30 1 0 3.184607 0.269248 -1.718832 31 1 0 4.101432 0.172063 -0.203125 32 1 0 1.748113 2.126307 1.916871 33 1 0 3.243011 1.200874 1.892645 34 1 0 1.946078 -0.930466 1.794747 35 1 0 1.454065 0.045277 3.169347 36 1 0 -0.523470 0.880128 1.914721 37 1 0 -0.541496 -0.884667 1.933954 38 1 0 0.402859 -0.955166 -0.347726 39 1 0 -1.041184 0.042609 -0.364414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537428 0.000000 3 C 2.522686 1.532616 0.000000 4 C 2.945419 2.527301 1.537192 0.000000 5 C 2.600232 3.041949 2.609991 1.557934 0.000000 6 C 1.517859 2.533362 2.943325 2.512246 1.535938 7 C 2.480609 3.622057 4.225193 3.653018 2.526697 8 C 3.909632 4.918123 5.247317 4.290739 3.037386 9 C 4.424453 5.269957 5.149366 3.913528 2.599799 10 C 3.944599 4.389779 3.939945 2.533906 1.568135 11 C 5.196705 5.463472 4.631844 3.159112 2.603837 12 H 5.333960 5.297589 4.233634 2.801216 2.818747 13 H 5.391561 5.810712 4.944002 3.630201 2.865933 14 C 6.489145 6.783350 6.033001 4.510437 3.971346 15 H 7.350170 7.566943 6.657222 5.168404 4.769299 16 H 6.658662 6.802981 6.111205 4.578182 4.272610 17 C 6.793459 7.387899 6.878095 5.405343 4.474447 18 C 5.909852 6.654031 6.452756 5.078533 3.971272 19 H 6.109216 6.702145 6.568124 5.183460 4.301298 20 H 6.447932 7.361287 7.297495 6.002356 4.762361 21 H 6.962808 7.672750 7.122146 5.723250 4.656131 22 H 7.808968 8.376677 7.877260 6.379048 5.523908 23 H 4.164664 4.369248 4.012431 2.594868 2.155417 24 H 4.563147 5.574909 5.413700 4.299280 2.821812 25 H 4.442186 5.230795 5.607185 4.604872 3.626968 26 H 4.567693 5.751760 6.180605 5.302817 3.948152 27 H 2.653824 3.871205 4.798069 4.491525 3.509691 28 C 3.173633 3.784369 3.169931 2.535969 1.548245 29 H 2.824387 3.404987 2.896312 2.835675 2.204716 30 H 3.643414 4.568239 4.179103 3.503996 2.200119 31 H 4.121421 4.459937 3.501825 2.756120 2.205743 32 H 3.353792 2.784149 2.146557 1.100229 2.170403 33 H 3.946025 3.476021 2.166441 1.098147 2.188564 34 H 2.806906 2.162616 1.098865 2.180282 2.920941 35 H 3.482148 2.176127 1.098553 2.165647 3.541586 36 H 2.159284 1.099325 2.158259 2.786061 3.404326 37 H 2.182584 1.098966 2.180939 3.488992 4.055066 38 H 1.101060 2.154608 2.804034 3.383047 2.934714 39 H 1.097295 2.179932 3.480148 3.935154 3.524904 6 7 8 9 10 6 C 0.000000 7 C 1.339063 0.000000 8 C 2.524282 1.504768 0.000000 9 C 2.914395 2.537618 1.534986 0.000000 10 C 2.556804 2.861249 2.534914 1.548560 0.000000 11 C 3.941489 4.368699 3.901994 2.545956 1.544428 12 H 4.284533 4.945824 4.707532 3.502580 2.185542 13 H 4.206047 4.679026 4.266237 2.832905 2.175658 14 C 5.114703 5.232777 4.365503 2.979363 2.561760 15 H 6.038572 6.256768 5.427995 3.989871 3.508123 16 H 5.307564 5.370702 4.499403 3.356266 2.830749 17 C 5.309676 5.084964 3.908109 2.568281 3.003878 18 C 4.392149 3.869413 2.522239 1.541572 2.564455 19 H 4.623986 4.037585 2.703992 2.160999 2.859802 20 H 4.957685 4.212736 2.755954 2.169277 3.506973 21 H 5.525271 5.360572 4.269344 2.855036 3.392482 22 H 6.310788 5.983986 4.694336 3.515994 4.009239 23 H 2.858973 3.044618 2.701677 2.132938 1.103926 24 H 3.162758 2.896785 2.148014 1.101234 2.161074 25 H 3.135862 2.131739 1.102796 2.164680 2.927802 26 H 3.315801 2.146551 1.099940 2.170441 3.477537 27 H 2.093969 1.090947 2.215238 3.514019 3.944203 28 C 2.501974 3.463880 3.948642 3.275661 2.570102 29 H 2.714261 3.822537 4.623889 4.210138 3.534624 30 H 2.806681 3.403219 3.671101 2.967000 2.801454 31 H 3.473850 4.438406 4.738439 3.786605 2.876182 32 H 2.824200 3.710135 4.223087 3.999229 2.644795 33 H 3.467393 4.570682 5.003821 4.318404 2.816398 34 H 3.351384 4.688494 5.729830 5.512717 4.368358 35 H 3.945421 5.168665 6.137596 6.012456 4.689581 36 H 2.812538 3.641679 4.839240 5.335025 4.471380 37 H 3.485683 4.515178 5.895211 6.309897 5.462830 38 H 2.158737 3.139222 4.496187 4.836006 4.397621 39 H 2.152428 2.571126 4.074495 4.917923 4.690374 11 12 13 14 15 11 C 0.000000 12 H 1.097665 0.000000 13 H 1.098096 1.759306 0.000000 14 C 1.536288 2.168814 2.143051 0.000000 15 H 2.171399 2.481002 2.467328 1.098495 0.000000 16 H 2.170805 2.505154 3.058474 1.100179 1.762533 17 C 2.524686 3.476041 2.761250 1.533339 2.178675 18 C 2.943509 3.950806 3.328622 2.515684 3.477656 19 H 3.362777 4.200598 4.016959 2.781968 3.781433 20 H 3.940632 4.988516 4.145991 3.477991 4.327974 21 H 2.783297 3.771950 2.565800 2.160059 2.495203 22 H 3.486330 4.322481 3.762463 2.180738 2.520169 23 H 2.141530 2.490222 3.058652 2.772006 3.764820 24 H 2.830506 3.829447 2.675016 3.403308 4.248504 25 H 4.261040 4.983565 4.843551 4.486282 5.582404 26 H 4.705131 5.607830 4.909155 5.036385 6.057875 27 H 5.458506 6.017249 5.754536 6.281706 7.320872 28 C 2.991197 3.225488 2.655195 4.452541 5.030347 29 H 4.038854 4.131759 3.703362 5.526903 6.080806 30 H 3.235598 3.768607 2.694509 4.501964 5.098204 31 H 2.707449 2.724928 2.196482 4.178476 4.537281 32 H 3.389046 3.025568 4.124733 4.478789 5.211780 33 H 2.858595 2.182753 3.267302 4.212358 4.662197 34 H 4.889595 4.503224 4.964462 6.384509 6.915065 35 H 5.224189 4.634389 5.627801 6.546878 7.092227 36 H 5.631941 5.462047 6.160996 6.796107 7.636680 37 H 6.489522 6.273168 6.770833 7.846224 8.597418 38 H 5.476868 5.616523 5.457075 6.862812 7.640356 39 H 6.062610 6.283079 6.289756 7.250828 8.176923 16 17 18 19 20 16 H 0.000000 17 C 2.161516 0.000000 18 C 2.779096 1.534164 0.000000 19 H 2.592122 2.153024 1.100633 0.000000 20 H 3.786933 2.179930 1.099233 1.760280 0.000000 21 H 3.066059 1.099951 2.167073 3.064005 2.500575 22 H 2.498873 1.098793 2.176771 2.474165 2.519315 23 H 2.589654 3.354389 2.792798 2.641650 3.790563 24 H 4.048498 2.841373 2.149604 3.052990 2.452510 25 H 4.355789 4.087823 2.639453 2.354837 2.920178 26 H 5.260428 4.274275 2.842068 3.159641 2.631292 27 H 6.370806 6.046385 4.728513 4.821360 4.911317 28 C 5.060674 4.861123 4.626960 5.243601 5.284346 29 H 6.092961 5.948166 5.636778 6.221504 6.241642 30 H 5.236834 4.568908 4.281142 5.063749 4.748044 31 H 4.866232 4.806474 4.915144 5.551021 5.657409 32 H 4.282710 5.405918 4.982000 4.850539 5.943673 33 H 4.345299 5.322660 5.311948 5.472136 6.300481 34 H 6.629795 7.196990 6.876289 7.147399 7.676319 35 H 6.506887 7.547943 7.208788 7.221016 8.117377 36 H 6.643622 7.410232 6.589077 6.457415 7.314397 37 H 7.880642 8.459029 7.723314 7.786601 8.397857 38 H 7.184482 7.140485 6.372024 6.732717 6.861292 39 H 7.364221 7.409418 6.353781 6.485783 6.765838 21 22 23 24 25 21 H 0.000000 22 H 1.762834 0.000000 23 H 4.020368 4.185036 0.000000 24 H 2.687366 3.833454 3.040822 0.000000 25 H 4.687590 4.703882 2.665518 3.045658 0.000000 26 H 4.486606 4.959396 3.752056 2.399959 1.754853 27 H 6.318543 6.889782 4.030878 3.810307 2.627380 28 C 4.688451 5.958087 3.480091 2.944592 4.781692 29 H 5.752196 7.046153 4.329503 3.852507 5.471985 30 H 4.223141 5.654453 3.838498 2.304893 4.646917 31 H 4.570209 5.869878 3.776763 3.459090 5.498306 32 H 5.922065 6.277076 2.229786 4.634833 4.266702 33 H 5.586870 6.265765 2.969582 4.627654 5.329438 34 H 7.279632 8.241578 4.680227 5.564627 6.255552 35 H 7.864761 8.494823 4.593073 6.362713 6.370138 36 H 7.842385 8.322779 4.182313 5.836393 4.917586 37 H 8.701904 9.459802 5.466907 6.543464 6.225268 38 H 7.145746 8.201265 4.838561 4.728162 5.204468 39 H 7.611274 8.379705 4.812652 5.087636 4.519034 26 27 28 29 30 26 H 0.000000 27 H 2.477118 0.000000 28 C 4.600631 4.353805 0.000000 29 H 5.222561 4.523506 1.094537 0.000000 30 H 4.091913 4.252866 1.095469 1.757530 0.000000 31 H 5.422217 5.385208 1.096370 1.754203 1.774086 32 H 5.304087 4.494739 3.474965 3.862342 4.327877 33 H 6.002432 5.484174 2.725403 3.121586 3.730161 34 H 6.572752 5.262096 2.904200 2.339035 3.913886 35 H 7.120384 5.709453 4.140317 3.888809 5.190302 36 H 5.726648 3.818142 4.476342 4.297229 5.227400 37 H 6.656181 4.589594 4.573633 3.980521 5.343988 38 H 5.028426 3.323195 2.933459 2.264634 3.334253 39 H 4.572494 2.270878 4.144061 3.798081 4.443323 31 32 33 34 35 31 H 0.000000 32 H 3.721769 0.000000 33 H 2.487486 1.758333 0.000000 34 H 3.138887 3.065610 2.496844 0.000000 35 H 4.289311 2.446598 2.483082 1.756041 0.000000 36 H 5.135790 2.590956 3.780177 3.064525 2.486304 37 H 5.219249 3.782666 4.321305 2.491887 2.524531 38 H 3.869236 4.053835 4.211203 2.640516 3.804697 39 H 5.146772 4.162478 4.978977 3.812163 4.325938 36 37 38 39 36 H 0.000000 37 H 1.764993 0.000000 38 H 3.056969 2.470393 0.000000 39 H 2.482724 2.528245 1.755305 0.000000 Stoichiometry C15H24 Framework group C1[X(C15H24)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.919632 0.987827 0.283329 2 6 0 3.592986 -0.038687 -0.642170 3 6 0 3.000632 -1.434222 -0.417427 4 6 0 1.475806 -1.418489 -0.611379 5 6 0 0.711476 -0.385143 0.269051 6 6 0 1.408501 0.977520 0.140945 7 6 0 0.740177 2.118521 -0.070125 8 6 0 -0.751797 2.228994 -0.231784 9 6 0 -1.504493 0.973904 0.231227 10 6 0 -0.770045 -0.305844 -0.238743 11 6 0 -1.601931 -1.566015 0.085589 12 1 0 -1.103975 -2.464844 -0.300437 13 1 0 -1.673092 -1.692167 1.174091 14 6 0 -3.031916 -1.486085 -0.470230 15 1 0 -3.582800 -2.402242 -0.217496 16 1 0 -3.001167 -1.431312 -1.568614 17 6 0 -3.756806 -0.250541 0.076663 18 6 0 -2.965151 1.019868 -0.259496 19 1 0 -2.964302 1.151499 -1.352230 20 1 0 -3.461108 1.907721 0.157704 21 1 0 -3.856886 -0.345195 1.167955 22 1 0 -4.776493 -0.185432 -0.327499 23 1 0 -0.715853 -0.235086 -1.339066 24 1 0 -1.521281 0.973845 1.332333 25 1 0 -0.979259 2.417009 -1.294361 26 1 0 -1.125327 3.109462 0.311467 27 1 0 1.305602 3.047112 -0.160561 28 6 0 0.770028 -0.827469 1.751610 29 1 0 1.792734 -0.816262 2.141426 30 1 0 0.180681 -0.162713 2.392564 31 1 0 0.398031 -1.849696 1.888354 32 1 0 1.273432 -1.187247 -1.667823 33 1 0 1.074254 -2.425291 -0.435221 34 1 0 3.256464 -1.781508 0.593239 35 1 0 3.448709 -2.158812 -1.110979 36 1 0 3.422524 0.259857 -1.686358 37 1 0 4.680930 -0.045610 -0.487065 38 1 0 3.201841 0.755856 1.322020 39 1 0 3.303752 1.996219 0.084196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1447439 0.4356086 0.3566262 Standard basis: 6-31G(d) (6D, 7F) There are 273 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 516 primitive gaussians, 273 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1085.4869884194 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.23D-03 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/556289/Gau-12048.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000658 0.000016 -0.000435 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -586.062573205 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019966 -0.000624925 -0.000305171 2 6 -0.000500005 0.000402057 0.001296359 3 6 0.000078547 -0.000237407 -0.000514838 4 6 -0.000315867 -0.000113395 0.002775203 5 6 0.000074548 -0.000113966 -0.000227660 6 6 -0.000172010 -0.000429452 -0.001167937 7 6 0.000634877 0.001677872 0.000637213 8 6 -0.000325259 -0.002025517 0.001093100 9 6 0.000319464 -0.000712528 -0.000319827 10 6 -0.000557276 0.002570895 -0.000457354 11 6 0.000966736 0.000618657 -0.000255061 12 1 -0.000253934 0.000189156 -0.000690960 13 1 -0.000063301 -0.000213616 0.000169562 14 6 0.000071969 0.000056991 0.000228508 15 1 -0.000478886 -0.000100882 -0.000188913 16 1 0.000154521 -0.000004539 0.000238413 17 6 -0.000410726 -0.000300859 -0.000125445 18 6 0.001120485 0.000267438 0.000431676 19 1 -0.000375929 0.000147834 -0.000048248 20 1 0.000093568 -0.000065726 0.000380812 21 1 0.000225146 0.000149734 -0.000276704 22 1 -0.000586728 -0.000597406 0.000205726 23 1 -0.000112433 -0.000732930 0.000002503 24 1 0.000131426 -0.000197930 0.000212485 25 1 -0.000234018 0.000547072 -0.000931026 26 1 -0.000231721 0.000319472 0.000313436 27 1 0.000009818 -0.000081624 0.000054092 28 6 0.001809470 -0.003364625 -0.000502601 29 1 -0.001029991 0.000628986 0.000015279 30 1 0.000057288 0.000717278 0.000074573 31 1 -0.000762674 0.000856625 0.000004333 32 1 0.000048396 -0.000090384 -0.000438537 33 1 -0.000569362 -0.000246205 -0.000770366 34 1 0.000279492 0.000085175 -0.000086872 35 1 -0.000073961 0.000281034 -0.000573838 36 1 -0.000357923 -0.000101348 0.000353261 37 1 0.000566533 0.000401012 -0.000925428 38 1 0.000259681 -0.000065808 0.000214676 39 1 0.000490071 0.000503784 0.000105577 ------------------------------------------------------------------- Cartesian Forces: Max 0.003364625 RMS 0.000709441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001463926 RMS 0.000316514 Search for a local minimum. Step number 2 out of a maximum of 234 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= -5.88D-03 DEPred=-6.08D-03 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 5.0454D-01 8.3336D-01 Trust test= 9.67D-01 RLast= 2.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00430 0.00458 0.00499 0.00525 Eigenvalues --- 0.00591 0.00600 0.00993 0.01128 0.01573 Eigenvalues --- 0.01715 0.01760 0.02271 0.02614 0.03017 Eigenvalues --- 0.03166 0.03520 0.03602 0.03747 0.04152 Eigenvalues --- 0.04282 0.04377 0.04587 0.04705 0.04735 Eigenvalues --- 0.04752 0.04804 0.04851 0.04942 0.05255 Eigenvalues --- 0.05315 0.05318 0.05483 0.05521 0.05602 Eigenvalues --- 0.05837 0.05844 0.06048 0.06812 0.06872 Eigenvalues --- 0.07476 0.07931 0.07973 0.07996 0.08034 Eigenvalues --- 0.08267 0.08386 0.08556 0.08625 0.08713 Eigenvalues --- 0.09289 0.09556 0.10377 0.10623 0.11346 Eigenvalues --- 0.12009 0.12110 0.13221 0.14171 0.15220 Eigenvalues --- 0.15293 0.15800 0.15998 0.16000 0.16013 Eigenvalues --- 0.17017 0.17307 0.19733 0.19993 0.21897 Eigenvalues --- 0.23162 0.25436 0.26450 0.27030 0.27233 Eigenvalues --- 0.27370 0.27942 0.28029 0.28448 0.28651 Eigenvalues --- 0.28670 0.28729 0.28842 0.29398 0.30293 Eigenvalues --- 0.30882 0.31704 0.31877 0.31887 0.31895 Eigenvalues --- 0.31923 0.31929 0.31939 0.31961 0.31967 Eigenvalues --- 0.31985 0.31994 0.32004 0.32020 0.32050 Eigenvalues --- 0.32077 0.32085 0.32124 0.32158 0.32195 Eigenvalues --- 0.32278 0.32318 0.32421 0.32890 0.33397 Eigenvalues --- 0.53978 RFO step: Lambda=-3.29127991D-04 EMin= 2.29912807D-03 Quartic linear search produced a step of 0.03053. Iteration 1 RMS(Cart)= 0.01422097 RMS(Int)= 0.00035924 Iteration 2 RMS(Cart)= 0.00037466 RMS(Int)= 0.00001200 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90532 0.00011 0.00032 0.00032 0.00065 2.90597 R2 2.86834 -0.00036 0.00014 -0.00114 -0.00099 2.86734 R3 2.08070 0.00009 -0.00074 0.00058 -0.00016 2.08054 R4 2.07359 -0.00048 -0.00105 -0.00110 -0.00215 2.07143 R5 2.89622 -0.00026 0.00001 -0.00082 -0.00079 2.89543 R6 2.07742 0.00021 -0.00099 0.00107 0.00008 2.07751 R7 2.07675 -0.00092 -0.00103 -0.00256 -0.00358 2.07316 R8 2.90487 -0.00069 0.00008 -0.00263 -0.00254 2.90233 R9 2.07655 0.00008 -0.00093 0.00063 -0.00030 2.07626 R10 2.07596 -0.00056 -0.00106 -0.00138 -0.00245 2.07352 R11 2.94407 0.00101 0.00039 0.00350 0.00389 2.94796 R12 2.07913 -0.00026 -0.00089 -0.00046 -0.00135 2.07778 R13 2.07520 -0.00080 -0.00094 -0.00216 -0.00311 2.07209 R14 2.90250 -0.00033 0.00058 -0.00139 -0.00083 2.90167 R15 2.96335 0.00122 0.00028 0.00506 0.00534 2.96868 R16 2.92576 0.00105 0.00014 0.00381 0.00395 2.92971 R17 2.53046 -0.00060 -0.00019 -0.00114 -0.00133 2.52913 R18 2.84360 -0.00146 0.00031 -0.00508 -0.00477 2.83883 R19 2.06159 -0.00001 -0.00071 0.00026 -0.00045 2.06114 R20 2.90070 0.00020 0.00000 0.00070 0.00070 2.90141 R21 2.08398 0.00019 -0.00070 0.00089 0.00020 2.08418 R22 2.07859 -0.00025 -0.00091 -0.00042 -0.00133 2.07725 R23 2.92635 -0.00062 0.00040 -0.00238 -0.00198 2.92437 R24 2.91315 -0.00010 0.00001 -0.00033 -0.00033 2.91282 R25 2.08103 0.00005 -0.00086 0.00053 -0.00033 2.08070 R26 2.91855 0.00043 0.00005 0.00158 0.00162 2.92017 R27 2.08612 -0.00043 -0.00072 -0.00110 -0.00182 2.08430 R28 2.07429 -0.00075 -0.00097 -0.00201 -0.00299 2.07130 R29 2.07510 0.00001 -0.00091 0.00042 -0.00049 2.07461 R30 2.90316 -0.00057 0.00008 -0.00208 -0.00199 2.90117 R31 2.07585 -0.00051 -0.00106 -0.00121 -0.00227 2.07358 R32 2.07904 0.00007 -0.00092 0.00060 -0.00031 2.07873 R33 2.89759 -0.00024 0.00003 -0.00082 -0.00079 2.89680 R34 2.89915 -0.00094 0.00011 -0.00339 -0.00328 2.89587 R35 2.07861 0.00018 -0.00093 0.00096 0.00003 2.07864 R36 2.07642 -0.00079 -0.00104 -0.00212 -0.00315 2.07326 R37 2.07990 0.00026 -0.00087 0.00119 0.00032 2.08021 R38 2.07725 -0.00040 -0.00099 -0.00087 -0.00186 2.07539 R39 2.06837 -0.00016 -0.00098 -0.00010 -0.00108 2.06730 R40 2.07014 -0.00001 -0.00100 0.00037 -0.00063 2.06951 R41 2.07184 -0.00071 -0.00093 -0.00187 -0.00280 2.06904 A1 1.95523 0.00048 0.00063 0.00253 0.00316 1.95839 A2 1.89121 -0.00020 -0.00092 -0.00130 -0.00222 1.88899 A3 1.92946 -0.00009 0.00089 -0.00048 0.00043 1.92989 A4 1.92009 -0.00012 0.00031 -0.00064 -0.00033 1.91976 A5 1.91530 -0.00036 -0.00099 -0.00338 -0.00438 1.91092 A6 1.84947 0.00028 0.00004 0.00333 0.00338 1.85285 A7 1.92881 -0.00043 0.00025 -0.00310 -0.00288 1.92593 A8 1.89922 0.00039 -0.00040 0.00661 0.00621 1.90542 A9 1.93139 -0.00034 0.00025 -0.00790 -0.00767 1.92372 A10 1.90354 0.00014 -0.00032 0.00521 0.00489 1.90843 A11 1.93498 0.00032 0.00041 -0.00153 -0.00117 1.93382 A12 1.86426 -0.00005 -0.00022 0.00126 0.00106 1.86533 A13 1.93432 0.00025 0.00023 0.00115 0.00138 1.93570 A14 1.90992 0.00021 -0.00032 0.00279 0.00246 1.91238 A15 1.92876 -0.00019 0.00051 -0.00157 -0.00105 1.92771 A16 1.92860 -0.00034 -0.00003 -0.00216 -0.00220 1.92641 A17 1.90889 -0.00008 -0.00025 -0.00196 -0.00221 1.90668 A18 1.85172 0.00014 -0.00015 0.00173 0.00158 1.85330 A19 2.00660 -0.00028 0.00015 -0.00172 -0.00160 2.00501 A20 1.88153 0.00031 0.00040 0.00414 0.00455 1.88608 A21 1.91038 0.00018 0.00055 -0.00074 -0.00019 1.91019 A22 1.88914 -0.00004 -0.00057 -0.00013 -0.00069 1.88844 A23 1.91565 -0.00027 -0.00036 -0.00490 -0.00527 1.91038 A24 1.85403 0.00014 -0.00018 0.00404 0.00384 1.85787 A25 1.89513 0.00003 0.00026 -0.00407 -0.00382 1.89131 A26 1.89025 0.00021 -0.00018 0.00208 0.00189 1.89214 A27 1.91039 -0.00021 -0.00020 0.00079 0.00057 1.91095 A28 1.93571 -0.00032 -0.00004 -0.00267 -0.00272 1.93299 A29 1.89249 -0.00015 0.00029 -0.00276 -0.00246 1.89002 A30 1.93934 0.00043 -0.00012 0.00644 0.00633 1.94567 A31 2.03756 -0.00031 -0.00030 -0.00085 -0.00116 2.03640 A32 2.10120 0.00010 0.00035 -0.00009 0.00029 2.10150 A33 2.14434 0.00020 -0.00002 0.00099 0.00092 2.14526 A34 2.18260 0.00028 0.00017 0.00117 0.00123 2.18383 A35 2.07108 -0.00024 -0.00042 -0.00081 -0.00128 2.06980 A36 2.02917 -0.00004 0.00025 0.00017 0.00037 2.02954 A37 1.97551 0.00003 0.00018 0.00131 0.00145 1.97696 A38 1.89709 0.00030 0.00100 0.00477 0.00577 1.90286 A39 1.92028 -0.00011 0.00040 -0.00171 -0.00130 1.91898 A40 1.90593 -0.00005 -0.00092 0.00229 0.00135 1.90728 A41 1.91666 0.00024 0.00032 0.00015 0.00047 1.91713 A42 1.84353 -0.00045 -0.00104 -0.00732 -0.00837 1.83516 A43 1.93009 0.00009 0.00015 -0.00028 -0.00016 1.92992 A44 1.92221 -0.00016 0.00066 -0.00295 -0.00228 1.91993 A45 1.88507 0.00014 -0.00052 0.00363 0.00312 1.88818 A46 1.95780 -0.00013 -0.00019 -0.00277 -0.00297 1.95483 A47 1.88666 -0.00013 -0.00001 -0.00118 -0.00119 1.88548 A48 1.87952 0.00020 -0.00013 0.00398 0.00385 1.88338 A49 1.97316 -0.00043 0.00021 -0.00258 -0.00239 1.97078 A50 1.98190 0.00050 -0.00026 0.00064 0.00039 1.98229 A51 1.85420 -0.00024 -0.00074 -0.00292 -0.00366 1.85054 A52 1.93383 -0.00021 0.00041 -0.00236 -0.00195 1.93188 A53 1.84711 0.00035 0.00039 0.00379 0.00418 1.85129 A54 1.86299 0.00005 -0.00003 0.00415 0.00410 1.86710 A55 1.92830 -0.00007 -0.00013 -0.00204 -0.00218 1.92612 A56 1.91432 -0.00008 -0.00031 0.00017 -0.00014 1.91418 A57 1.96377 0.00004 0.00001 0.00134 0.00134 1.96510 A58 1.85869 -0.00003 -0.00050 -0.00054 -0.00105 1.85764 A59 1.91519 -0.00006 0.00067 -0.00167 -0.00099 1.91420 A60 1.87999 0.00020 0.00025 0.00277 0.00302 1.88301 A61 1.91788 0.00013 -0.00010 -0.00061 -0.00072 1.91716 A62 1.91535 -0.00004 -0.00008 0.00030 0.00023 1.91559 A63 1.93149 -0.00026 0.00038 -0.00116 -0.00079 1.93070 A64 1.86005 -0.00007 -0.00027 -0.00015 -0.00042 1.85963 A65 1.93146 -0.00001 0.00049 -0.00144 -0.00095 1.93051 A66 1.90624 0.00026 -0.00045 0.00314 0.00269 1.90893 A67 1.92320 0.00016 0.00027 0.00100 0.00126 1.92446 A68 1.90449 0.00008 -0.00047 0.00342 0.00295 1.90743 A69 1.93400 -0.00000 0.00042 -0.00168 -0.00126 1.93274 A70 1.91304 0.00001 -0.00009 0.00231 0.00221 1.91525 A71 1.92752 -0.00025 0.00017 -0.00466 -0.00450 1.92302 A72 1.86042 0.00000 -0.00032 -0.00028 -0.00060 1.85982 A73 1.97631 0.00015 0.00052 0.00180 0.00232 1.97863 A74 1.89534 -0.00018 -0.00058 -0.00054 -0.00112 1.89422 A75 1.90792 -0.00001 -0.00029 -0.00091 -0.00121 1.90671 A76 1.89334 0.00021 0.00005 0.00268 0.00274 1.89607 A77 1.93142 -0.00015 0.00057 -0.00188 -0.00130 1.93012 A78 1.85518 -0.00004 -0.00034 -0.00130 -0.00164 1.85354 A79 1.95352 -0.00111 -0.00058 -0.00593 -0.00652 1.94700 A80 1.94611 -0.00044 -0.00017 -0.00371 -0.00390 1.94220 A81 1.95301 -0.00083 -0.00017 -0.00516 -0.00535 1.94766 A82 1.86302 0.00081 0.00027 0.00491 0.00517 1.86819 A83 1.85684 0.00123 0.00077 0.00936 0.01013 1.86697 A84 1.88628 0.00052 -0.00004 0.00173 0.00167 1.88795 D1 -0.94491 -0.00010 0.00077 0.00239 0.00317 -0.94173 D2 1.14480 0.00006 0.00027 0.01104 0.01133 1.15612 D3 -3.09510 0.00003 -0.00009 0.01198 0.01188 -3.08322 D4 1.17652 -0.00007 0.00094 0.00232 0.00327 1.17979 D5 -3.01696 0.00008 0.00045 0.01097 0.01142 -3.00554 D6 -0.97367 0.00006 0.00009 0.01190 0.01197 -0.96170 D7 -3.08701 0.00010 0.00097 0.00531 0.00628 -3.08073 D8 -0.99731 0.00026 0.00048 0.01396 0.01443 -0.98288 D9 1.04598 0.00023 0.00012 0.01489 0.01499 1.06097 D10 0.90376 0.00011 -0.00079 0.00296 0.00217 0.90593 D11 -2.25095 0.00015 0.00000 0.00716 0.00716 -2.24380 D12 -1.20099 0.00013 -0.00025 0.00337 0.00312 -1.19787 D13 1.92748 0.00017 0.00054 0.00757 0.00810 1.93558 D14 3.05388 0.00007 0.00010 0.00167 0.00176 3.05564 D15 -0.10084 0.00011 0.00089 0.00587 0.00675 -0.09409 D16 0.97681 0.00019 -0.00088 -0.00039 -0.00127 0.97554 D17 -1.15440 0.00030 -0.00078 -0.00030 -0.00108 -1.15548 D18 3.09588 0.00012 -0.00070 -0.00315 -0.00385 3.09202 D19 -1.11029 -0.00012 -0.00033 -0.00989 -0.01022 -1.12051 D20 3.04169 -0.00000 -0.00023 -0.00980 -0.01003 3.03166 D21 1.00878 -0.00018 -0.00016 -0.01265 -0.01280 0.99597 D22 3.12491 -0.00033 -0.00012 -0.01370 -0.01382 3.11110 D23 0.99371 -0.00021 -0.00001 -0.01361 -0.01362 0.98008 D24 -1.03920 -0.00039 0.00006 -0.01646 -0.01640 -1.05560 D25 -0.96628 -0.00030 0.00046 -0.00680 -0.00634 -0.97262 D26 1.14223 -0.00030 0.00011 -0.00505 -0.00494 1.13729 D27 -3.13148 0.00013 0.00039 0.00158 0.00198 -3.12950 D28 1.15398 -0.00009 0.00018 -0.00397 -0.00378 1.15019 D29 -3.02070 -0.00009 -0.00016 -0.00221 -0.00238 -3.02308 D30 -1.01122 0.00033 0.00012 0.00442 0.00454 -1.00668 D31 -3.09700 -0.00017 -0.00017 -0.00428 -0.00444 -3.10144 D32 -0.98849 -0.00017 -0.00051 -0.00252 -0.00304 -0.99152 D33 1.02099 0.00026 -0.00023 0.00411 0.00388 1.02487 D34 0.85312 0.00012 -0.00014 0.00776 0.00761 0.86073 D35 2.95652 -0.00013 -0.00015 0.00339 0.00322 2.95974 D36 -1.20984 0.00040 -0.00052 0.01300 0.01246 -1.19738 D37 -1.25122 -0.00007 -0.00033 0.00366 0.00334 -1.24789 D38 0.85218 -0.00031 -0.00034 -0.00071 -0.00105 0.85112 D39 2.96900 0.00021 -0.00072 0.00890 0.00819 2.97719 D40 3.01553 -0.00007 0.00042 0.00156 0.00198 3.01751 D41 -1.16426 -0.00031 0.00041 -0.00281 -0.00241 -1.16667 D42 0.95257 0.00021 0.00003 0.00680 0.00683 0.95940 D43 -0.82510 0.00010 0.00050 -0.00552 -0.00502 -0.83012 D44 2.32997 0.00006 -0.00032 -0.00982 -0.01014 2.31984 D45 -2.90010 0.00001 0.00059 -0.00395 -0.00336 -2.90346 D46 0.25497 -0.00003 -0.00023 -0.00825 -0.00848 0.24649 D47 1.24917 -0.00022 0.00057 -0.00845 -0.00788 1.24130 D48 -1.87894 -0.00026 -0.00025 -0.01275 -0.01299 -1.89193 D49 -2.82201 -0.00004 0.00016 0.00048 0.00066 -2.82136 D50 1.23867 0.00020 -0.00038 0.00547 0.00510 1.24377 D51 -0.80367 0.00002 0.00029 0.00191 0.00222 -0.80145 D52 -0.74407 -0.00006 0.00033 -0.00478 -0.00444 -0.74851 D53 -2.96657 0.00018 -0.00020 0.00021 0.00001 -2.96656 D54 1.27427 0.00000 0.00047 -0.00335 -0.00288 1.27139 D55 1.36232 -0.00017 0.00059 -0.00574 -0.00515 1.35718 D56 -0.86018 0.00007 0.00005 -0.00075 -0.00070 -0.86088 D57 -2.90252 -0.00011 0.00073 -0.00431 -0.00359 -2.90611 D58 1.12803 0.00006 0.00085 0.05552 0.05636 1.18439 D59 -3.06952 0.00003 0.00068 0.05520 0.05587 -3.01364 D60 -0.95445 -0.00018 0.00038 0.05117 0.05155 -0.90290 D61 -0.93658 0.00022 0.00048 0.06157 0.06205 -0.87453 D62 1.14906 0.00020 0.00031 0.06126 0.06156 1.21062 D63 -3.01906 -0.00002 0.00001 0.05723 0.05724 -2.96182 D64 -3.06828 0.00045 0.00042 0.06264 0.06307 -3.00521 D65 -0.98264 0.00043 0.00025 0.06232 0.06258 -0.92006 D66 1.13243 0.00021 -0.00005 0.05829 0.05826 1.19069 D67 3.13720 0.00020 -0.00039 0.01840 0.01800 -3.12798 D68 0.02492 -0.00009 -0.00048 -0.00389 -0.00437 0.02055 D69 -0.01835 0.00024 0.00044 0.02285 0.02329 0.00495 D70 -3.13062 -0.00005 0.00035 0.00055 0.00092 -3.12970 D71 0.26771 -0.00035 -0.00068 -0.02208 -0.02276 0.24495 D72 -1.85308 -0.00052 -0.00032 -0.02924 -0.02958 -1.88266 D73 2.41925 -0.00009 0.00015 -0.02223 -0.02209 2.39716 D74 -2.90256 -0.00007 -0.00061 -0.00028 -0.00087 -2.90344 D75 1.25983 -0.00024 -0.00025 -0.00745 -0.00769 1.25213 D76 -0.75103 0.00019 0.00022 -0.00044 -0.00021 -0.75123 D77 -0.73777 -0.00010 0.00078 0.00672 0.00750 -0.73027 D78 -2.91155 0.00011 0.00045 0.01256 0.01301 -2.89853 D79 1.32346 -0.00012 0.00054 0.00730 0.00784 1.33129 D80 1.37805 0.00027 0.00152 0.01531 0.01682 1.39488 D81 -0.79573 0.00048 0.00119 0.02115 0.02234 -0.77339 D82 -2.84391 0.00025 0.00128 0.01589 0.01716 -2.82675 D83 -2.89130 -0.00016 -0.00010 0.00790 0.00781 -2.88349 D84 1.21810 0.00005 -0.00042 0.01374 0.01332 1.23143 D85 -0.83008 -0.00018 -0.00034 0.00848 0.00815 -0.82193 D86 1.00478 0.00004 -0.00061 0.00471 0.00409 1.00887 D87 -3.03087 0.00018 -0.00043 0.00144 0.00101 -3.02987 D88 -1.01779 0.00033 -0.00006 0.00727 0.00720 -1.01059 D89 -3.12508 -0.00019 0.00023 -0.00131 -0.00110 -3.12618 D90 -0.87754 -0.00004 0.00040 -0.00459 -0.00418 -0.88172 D91 1.13554 0.00010 0.00077 0.00124 0.00202 1.13756 D92 -1.05547 -0.00011 -0.00006 0.00119 0.00112 -1.05435 D93 1.19207 0.00004 0.00011 -0.00208 -0.00196 1.19011 D94 -3.07804 0.00019 0.00049 0.00374 0.00424 -3.07380 D95 3.06816 0.00003 -0.00022 -0.00080 -0.00103 3.06713 D96 0.96405 -0.00021 -0.00023 -0.00498 -0.00520 0.95885 D97 -1.05301 -0.00006 0.00067 -0.00265 -0.00199 -1.05499 D98 0.91041 0.00012 -0.00076 0.00370 0.00294 0.91335 D99 -1.19370 -0.00012 -0.00077 -0.00047 -0.00123 -1.19493 D100 3.07243 0.00003 0.00013 0.00185 0.00199 3.07442 D101 -1.16341 0.00022 -0.00055 0.00424 0.00369 -1.15972 D102 3.01567 -0.00001 -0.00055 0.00006 -0.00049 3.01518 D103 0.99861 0.00013 0.00034 0.00239 0.00273 1.00134 D104 -0.95506 -0.00011 0.00091 -0.00280 -0.00190 -0.95696 D105 1.08870 -0.00023 0.00003 -0.00458 -0.00455 1.08415 D106 -3.10225 -0.00001 0.00013 -0.00009 0.00004 -3.10222 D107 3.08530 0.00025 0.00048 0.00223 0.00271 3.08801 D108 -1.15412 0.00012 -0.00041 0.00046 0.00006 -1.15406 D109 0.93811 0.00035 -0.00030 0.00495 0.00465 0.94275 D110 1.08214 -0.00009 -0.00017 -0.00337 -0.00354 1.07860 D111 3.12591 -0.00021 -0.00106 -0.00514 -0.00619 3.11971 D112 -1.06505 0.00001 -0.00095 -0.00066 -0.00160 -1.06665 D113 3.13952 -0.00001 -0.00013 0.00371 0.00358 -3.14009 D114 1.09963 0.00002 0.00030 0.00407 0.00437 1.10400 D115 -1.00538 -0.00011 0.00066 0.00071 0.00137 -1.00401 D116 0.98500 0.00009 -0.00045 0.00663 0.00617 0.99117 D117 -1.05489 0.00012 -0.00002 0.00699 0.00697 -1.04792 D118 3.12329 -0.00001 0.00034 0.00363 0.00397 3.12726 D119 -1.03167 0.00004 -0.00035 0.00663 0.00628 -1.02539 D120 -3.07156 0.00008 0.00009 0.00699 0.00708 -3.06448 D121 1.10663 -0.00006 0.00045 0.00362 0.00407 1.11070 D122 0.99281 0.00005 -0.00092 -0.00423 -0.00515 0.98766 D123 -1.10845 -0.00011 -0.00068 -0.00984 -0.01052 -1.11897 D124 3.13144 -0.00016 -0.00025 -0.01059 -0.01084 3.12061 D125 3.12317 0.00003 -0.00048 -0.00677 -0.00724 3.11593 D126 1.02191 -0.00013 -0.00024 -0.01238 -0.01262 1.00929 D127 -1.02139 -0.00018 0.00019 -0.01313 -0.01293 -1.03432 D128 -1.11761 0.00009 -0.00078 -0.00591 -0.00669 -1.12430 D129 3.06432 -0.00007 -0.00054 -0.01152 -0.01206 3.05225 D130 1.02102 -0.00012 -0.00011 -0.01227 -0.01238 1.00865 D131 -0.96004 -0.00008 0.00087 0.00051 0.00138 -0.95866 D132 1.14520 -0.00006 0.00051 0.00286 0.00337 1.14857 D133 -3.10915 -0.00007 0.00045 0.00182 0.00226 -3.10689 D134 1.13606 0.00013 0.00040 0.00682 0.00722 1.14328 D135 -3.04188 0.00015 0.00004 0.00917 0.00921 -3.03266 D136 -1.01304 0.00014 -0.00002 0.00813 0.00810 -1.00494 D137 -3.10248 -0.00001 0.00005 0.00511 0.00516 -3.09733 D138 -0.99724 0.00001 -0.00031 0.00746 0.00715 -0.99009 D139 1.03160 -0.00000 -0.00037 0.00642 0.00604 1.03764 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.086623 0.001800 NO RMS Displacement 0.014224 0.001200 NO Predicted change in Energy=-1.783394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007928 0.002810 0.012068 2 6 0 0.004481 -0.016816 1.549666 3 6 0 1.445028 0.005470 2.071156 4 6 0 2.209974 1.216347 1.516668 5 6 0 2.228886 1.324213 -0.039475 6 6 0 0.790924 1.162415 -0.553132 7 6 0 0.246307 1.981689 -1.460538 8 6 0 0.943606 3.148232 -2.100609 9 6 0 2.463844 3.138495 -1.885880 10 6 0 2.805217 2.731852 -0.432298 11 6 0 4.320782 2.875189 -0.166915 12 1 0 4.548894 2.638353 0.878683 13 1 0 4.873234 2.149097 -0.777510 14 6 0 4.849162 4.275996 -0.506758 15 1 0 5.926266 4.327256 -0.303608 16 1 0 4.371452 5.021910 0.145497 17 6 0 4.559325 4.621574 -1.971825 18 6 0 3.057433 4.512059 -2.255851 19 1 0 2.532496 5.287412 -1.677032 20 1 0 2.847815 4.724197 -3.312830 21 1 0 5.112173 3.929975 -2.624493 22 1 0 4.917168 5.630732 -2.211055 23 1 0 2.294055 3.462243 0.217138 24 1 0 2.901518 2.387383 -2.561607 25 1 0 0.524536 4.084305 -1.694977 26 1 0 0.718870 3.175333 -3.176283 27 1 0 -0.785884 1.808322 -1.767407 28 6 0 3.087684 0.175054 -0.627220 29 1 0 2.615157 -0.799401 -0.472569 30 1 0 3.228194 0.295890 -1.706563 31 1 0 4.075539 0.129358 -0.157286 32 1 0 1.743580 2.127396 1.918413 33 1 0 3.239288 1.202050 1.894326 34 1 0 1.952189 -0.928187 1.791463 35 1 0 1.455231 0.042455 3.167743 36 1 0 -0.532865 0.865213 1.926356 37 1 0 -0.530999 -0.898983 1.921962 38 1 0 0.407216 -0.951234 -0.347937 39 1 0 -1.036392 0.049387 -0.364299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537773 0.000000 3 C 2.520106 1.532195 0.000000 4 C 2.942037 2.527049 1.535845 0.000000 5 C 2.598480 3.044947 2.609268 1.559992 0.000000 6 C 1.517333 2.535910 2.941642 2.510117 1.535499 7 C 2.479751 3.621302 4.220810 3.647670 2.526324 8 C 3.906725 4.921788 5.247094 4.291919 3.037641 9 C 4.420903 5.273275 5.148977 3.916177 2.599238 10 C 3.944479 4.396303 3.943419 2.539595 1.570960 11 C 5.198108 5.471818 4.638341 3.168867 2.607258 12 H 5.334954 5.305830 4.241232 2.810636 2.820003 13 H 5.390336 5.814781 4.945971 3.636789 2.866654 14 C 6.490040 6.791763 6.039136 4.518962 3.974572 15 H 7.349499 7.574504 6.663245 5.177063 4.770603 16 H 6.662442 6.814021 6.118561 4.586328 4.277589 17 C 6.791804 7.393386 6.881348 5.411525 4.476328 18 C 5.905355 6.656815 6.452301 5.080533 3.970035 19 H 6.101953 6.703527 6.567374 5.184334 4.298921 20 H 6.442182 7.362447 7.295307 6.002992 4.760023 21 H 6.970618 7.686955 7.134340 5.738968 4.667511 22 H 7.802073 8.376891 7.876335 6.380565 5.521659 23 H 4.160391 4.372829 4.013416 2.596132 2.154361 24 H 4.557945 5.574545 5.409007 4.299056 2.818495 25 H 4.456020 5.255222 5.627428 4.623911 3.641923 26 H 4.556174 5.747588 6.173407 5.299511 3.942887 27 H 2.651720 3.867658 4.791848 4.484501 3.508411 28 C 3.165624 3.779125 3.163592 2.539867 1.550337 29 H 2.785497 3.393744 2.913341 2.860853 2.201480 30 H 3.675877 4.592726 4.187504 3.503318 2.198920 31 H 4.088936 4.416850 3.449767 2.732033 2.202654 32 H 3.349000 2.785334 2.148263 1.099515 2.171163 33 H 3.940239 3.473960 2.163895 1.096502 2.185274 34 H 2.806254 2.163937 1.098707 2.177382 2.915853 35 H 3.478605 2.174020 1.097258 2.161876 3.539448 36 H 2.164208 1.099369 2.161524 2.795408 3.420883 37 H 2.175898 1.097070 2.178297 3.485946 4.050531 38 H 1.100976 2.153190 2.800776 3.380103 2.931090 39 H 1.096156 2.179693 3.477184 3.929214 3.520331 6 7 8 9 10 6 C 0.000000 7 C 1.338358 0.000000 8 C 2.522195 1.502245 0.000000 9 C 2.912005 2.537043 1.535359 0.000000 10 C 2.556386 2.857978 2.534212 1.547512 0.000000 11 C 3.942417 4.367281 3.901159 2.544089 1.545287 12 H 4.283786 4.941196 4.704707 3.498626 2.183535 13 H 4.205846 4.680065 4.265073 2.830646 2.176114 14 C 5.115255 5.230661 4.366416 2.980877 2.562740 15 H 6.037401 6.253167 5.426436 3.988120 3.507538 16 H 5.310740 5.370206 4.506195 3.363438 2.833956 17 C 5.308419 5.082571 3.906500 2.568647 3.003013 18 C 4.388215 3.864935 2.520395 1.541397 2.560878 19 H 4.616473 4.025088 2.698162 2.160133 2.855630 20 H 4.953082 4.209534 2.753027 2.167503 3.502673 21 H 5.533816 5.369102 4.273468 2.861055 3.400480 22 H 6.304003 5.974590 4.686598 3.512233 4.003475 23 H 2.853406 3.033135 2.700790 2.134556 1.102962 24 H 3.160557 2.902943 2.150542 1.101060 2.159140 25 H 3.148366 2.133862 1.102900 2.166083 2.936834 26 H 3.307257 2.142868 1.099234 2.170583 3.475482 27 H 2.092363 1.090707 2.213033 3.513421 3.940993 28 C 2.501095 3.468684 3.950663 3.279540 2.579728 29 H 2.680120 3.784441 4.585675 4.186571 3.536594 30 H 2.832235 3.434253 3.675660 2.949032 2.781469 31 H 3.465919 4.448889 4.764359 3.826291 2.909008 32 H 2.819091 3.698698 4.223104 4.001718 2.649204 33 H 3.462096 4.562991 5.001729 4.317534 2.818137 34 H 3.349071 4.685394 5.725614 5.506591 4.366767 35 H 3.942148 5.161697 6.137031 6.011811 4.692080 36 H 2.826412 3.650298 4.858867 5.355485 4.493371 37 H 3.481800 4.510408 5.893682 6.306344 5.464050 38 H 2.157973 3.140988 4.490567 4.829169 4.395753 39 H 2.147923 2.565317 4.066695 4.910138 4.685958 11 12 13 14 15 11 C 0.000000 12 H 1.096085 0.000000 13 H 1.097835 1.757140 0.000000 14 C 1.535232 2.165983 2.144198 0.000000 15 H 2.169046 2.479386 2.465327 1.097292 0.000000 16 H 2.169926 2.500078 3.058886 1.100014 1.761160 17 C 2.522789 3.472559 2.763706 1.532922 2.176717 18 C 2.939226 3.944684 3.326593 2.515024 3.474998 19 H 3.361137 4.197029 4.017116 2.785578 3.784953 20 H 3.935130 4.981285 4.142622 3.475676 4.323175 21 H 2.789008 3.775952 2.576813 2.161876 2.491403 22 H 3.482413 4.316994 3.765470 2.178202 2.521048 23 H 2.144703 2.490128 3.060367 2.777552 3.769931 24 H 2.826095 3.822620 2.669728 3.403319 4.243909 25 H 4.267132 4.990988 4.847469 4.488987 5.583334 26 H 4.703207 5.603587 4.905713 5.039558 6.057736 27 H 5.456905 6.012537 5.755140 6.279522 7.317150 28 C 3.003854 3.235849 2.666012 4.464867 5.040144 29 H 4.062659 4.169337 3.726331 5.545413 6.105293 30 H 3.196412 3.730265 2.646445 4.461874 5.049731 31 H 2.756778 2.755423 2.258393 4.232639 4.590092 32 H 3.398493 3.035112 4.130764 4.488048 5.222224 33 H 2.866660 2.193072 3.271909 4.219721 4.670939 34 H 4.889903 4.505137 4.960020 6.384183 6.913920 35 H 5.230268 4.642115 5.629006 6.553136 7.099292 36 H 5.655058 5.483240 6.179414 6.820535 7.660212 37 H 6.492115 6.277459 6.766364 7.850173 8.600175 38 H 5.476338 5.616336 5.453614 6.861490 7.637037 39 H 6.059986 6.280380 6.285158 7.247363 8.172053 16 17 18 19 20 16 H 0.000000 17 C 2.163011 0.000000 18 C 2.784434 1.532431 0.000000 19 H 2.602665 2.153666 1.100801 0.000000 20 H 3.790796 2.176717 1.098247 1.758543 0.000000 21 H 3.068197 1.099967 2.167182 3.065135 2.496381 22 H 2.494355 1.097124 2.170725 2.467733 2.513551 23 H 2.598706 3.356643 2.792944 2.641207 3.789440 24 H 4.053375 2.843902 2.152219 3.054311 2.455183 25 H 4.366373 4.079807 2.629282 2.340875 2.902505 26 H 5.271189 4.276848 2.846561 3.161941 2.636291 27 H 6.370594 6.043792 4.724389 4.808729 4.908607 28 C 5.073181 4.872908 4.632814 5.248480 5.288170 29 H 6.111812 5.951011 5.620260 6.205390 6.215413 30 H 5.203117 4.533632 4.255227 5.039857 4.725959 31 H 4.910836 4.868943 4.964734 5.594295 5.707654 32 H 4.292686 5.411404 4.983704 4.851321 5.943788 33 H 4.351037 5.327548 5.311610 5.472142 6.298671 34 H 6.630663 7.194396 6.870123 7.141490 7.668468 35 H 6.514083 7.551085 7.208314 7.220936 8.115161 36 H 6.670976 7.432123 6.609129 6.475854 7.332791 37 H 7.889666 8.458695 7.720774 7.785194 8.392830 38 H 7.185895 7.136751 6.364853 6.723393 6.852564 39 H 7.364147 7.402775 6.344511 6.472800 6.755350 21 22 23 24 25 21 H 0.000000 22 H 1.761117 0.000000 23 H 4.029322 4.180812 0.000000 24 H 2.696394 3.834716 3.040684 0.000000 25 H 4.683400 4.685402 2.678496 3.046413 0.000000 26 H 4.491667 4.958463 3.752177 2.400551 1.748789 27 H 6.326380 6.879857 4.019937 3.816149 2.627269 28 C 4.710317 5.968246 3.485456 2.944641 4.795005 29 H 5.764796 7.047567 4.329021 3.821214 5.451199 30 H 4.195062 5.618513 3.820869 2.283016 4.654244 31 H 4.648270 5.932236 3.797632 3.501108 5.533147 32 H 5.935883 6.276745 2.231407 4.634543 4.286274 33 H 5.600804 6.267588 2.968990 4.623250 5.344190 34 H 7.286145 8.235938 4.676671 5.553687 6.270449 35 H 7.876296 8.493840 4.593979 6.357349 6.391306 36 H 7.872068 8.338537 4.202079 5.852674 4.959304 37 H 8.708300 9.455238 5.468789 6.533358 6.247364 38 H 7.151610 8.193482 4.833038 4.718923 5.213917 39 H 7.613954 8.367006 4.803908 5.079520 4.526341 26 27 28 29 30 26 H 0.000000 27 H 2.473446 0.000000 28 C 4.594636 4.355699 0.000000 29 H 5.167639 4.477043 1.093966 0.000000 30 H 4.092429 4.289985 1.095137 1.760176 0.000000 31 H 5.446057 5.389327 1.094890 1.759179 1.773692 32 H 5.301333 4.481659 3.478290 3.878477 4.324228 33 H 5.996452 5.475205 2.726885 3.161888 3.713173 34 H 6.560370 5.258429 2.890764 2.362615 3.919533 35 H 7.113637 5.700578 4.133308 3.912291 5.192927 36 H 5.739374 3.820649 4.483910 4.293696 5.260018 37 H 6.644872 4.583221 4.554861 3.954996 5.359613 38 H 5.012507 3.324685 2.920862 2.216662 3.370326 39 H 4.556286 2.263917 4.134359 3.750463 4.477625 31 32 33 34 35 31 H 0.000000 32 H 3.706578 0.000000 33 H 2.461523 1.758974 0.000000 34 H 3.069958 3.065326 2.491007 0.000000 35 H 4.234311 2.447642 2.479740 1.755922 0.000000 36 H 5.110816 2.602954 3.787298 3.067568 2.484050 37 H 5.157611 3.785854 4.316268 2.486786 2.526537 38 H 3.828919 4.049713 4.205355 2.639034 3.800758 39 H 5.116746 4.154171 4.971062 3.812423 4.322448 36 37 38 39 36 H 0.000000 37 H 1.764203 0.000000 38 H 3.058699 2.456709 0.000000 39 H 2.483185 2.526226 1.756562 0.000000 Stoichiometry C15H24 Framework group C1[X(C15H24)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916239 0.988029 0.283603 2 6 0 3.597032 -0.036875 -0.638806 3 6 0 3.002522 -1.431392 -0.416315 4 6 0 1.479906 -1.416468 -0.616909 5 6 0 0.711427 -0.386984 0.268065 6 6 0 1.405949 0.976281 0.138052 7 6 0 0.737813 2.114734 -0.082678 8 6 0 -0.753248 2.227863 -0.226471 9 6 0 -1.504383 0.971409 0.236615 10 6 0 -0.772864 -0.306236 -0.240142 11 6 0 -1.606734 -1.566066 0.084514 12 1 0 -1.109874 -2.462674 -0.303591 13 1 0 -1.673832 -1.694585 1.172733 14 6 0 -3.036126 -1.486270 -0.469931 15 1 0 -3.586818 -2.399979 -0.213175 16 1 0 -3.006589 -1.436482 -1.568421 17 6 0 -3.758658 -0.249398 0.075915 18 6 0 -2.964388 1.018560 -0.255387 19 1 0 -2.961253 1.156395 -1.347520 20 1 0 -3.459249 1.904833 0.163875 21 1 0 -3.868656 -0.344521 1.166226 22 1 0 -4.773171 -0.178893 -0.335756 23 1 0 -0.714905 -0.232786 -1.339129 24 1 0 -1.518116 0.965495 1.337574 25 1 0 -0.998292 2.430077 -1.282620 26 1 0 -1.117814 3.105418 0.326073 27 1 0 1.303668 3.042661 -0.174350 28 6 0 0.779904 -0.828298 1.752685 29 1 0 1.797243 -0.753103 2.147819 30 1 0 0.143147 -0.199563 2.383999 31 1 0 0.464299 -1.869124 1.878616 32 1 0 1.277265 -1.181376 -1.671708 33 1 0 1.078554 -2.421452 -0.440160 34 1 0 3.251696 -1.780626 0.595172 35 1 0 3.451470 -2.154483 -1.108818 36 1 0 3.443569 0.261644 -1.685681 37 1 0 4.680207 -0.042870 -0.464858 38 1 0 3.196111 0.755530 1.322720 39 1 0 3.294999 1.997140 0.084118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1462793 0.4351109 0.3564295 Standard basis: 6-31G(d) (6D, 7F) There are 273 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 516 primitive gaussians, 273 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1085.5084708315 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.22D-03 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/556289/Gau-12048.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000277 -0.000123 -0.000265 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -586.062734880 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035033 0.000329163 -0.000027769 2 6 0.000100631 0.000000611 0.000125620 3 6 -0.000074729 0.000253559 -0.000305266 4 6 -0.000054666 -0.000003098 0.000336280 5 6 -0.000445406 0.000224611 -0.000221431 6 6 0.000287644 -0.000281129 -0.000221185 7 6 0.000195787 0.000496650 -0.000329797 8 6 -0.000073587 -0.000644145 0.000681504 9 6 -0.000287099 0.000075539 0.000435997 10 6 -0.000021527 0.000102726 -0.000216490 11 6 -0.000198977 -0.000000020 0.000061635 12 1 0.000021062 -0.000099914 0.000364754 13 1 -0.000044463 -0.000459614 -0.000139082 14 6 -0.000118989 -0.000238980 -0.000203251 15 1 0.000289156 0.000002236 0.000021049 16 1 -0.000059123 0.000071946 0.000068255 17 6 -0.000320214 -0.000097359 0.000160837 18 6 0.000402816 -0.000186590 0.000078525 19 1 -0.000068917 0.000035197 0.000082871 20 1 -0.000036930 0.000122103 -0.000305141 21 1 0.000090632 -0.000058719 -0.000044271 22 1 0.000101170 0.000341950 -0.000080117 23 1 -0.000037161 -0.000107983 0.000100635 24 1 0.000035857 -0.000019576 -0.000044417 25 1 -0.000093922 0.000293174 -0.000195684 26 1 -0.000110094 -0.000068843 -0.000392386 27 1 -0.000263766 0.000093275 0.000088386 28 6 0.000501223 -0.000509158 -0.000065927 29 1 0.000024993 0.000193032 -0.000059789 30 1 0.000000584 0.000119640 -0.000109829 31 1 0.000458292 0.000311616 0.000108729 32 1 -0.000110782 0.000100505 -0.000096402 33 1 0.000331402 0.000033595 0.000008872 34 1 0.000060673 -0.000075205 -0.000091813 35 1 -0.000008601 0.000010558 0.000320750 36 1 0.000018858 -0.000000618 0.000020913 37 1 -0.000147094 -0.000324080 0.000045770 38 1 -0.000067785 -0.000041606 0.000101658 39 1 -0.000241913 0.000004952 -0.000062993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681504 RMS 0.000218175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836999 RMS 0.000160022 Search for a local minimum. Step number 3 out of a maximum of 234 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= -1.62D-04 DEPred=-1.78D-04 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 8.4853D-01 6.1371D-01 Trust test= 9.07D-01 RLast= 2.05D-01 DXMaxT set to 6.14D-01 ITU= 1 1 0 Eigenvalues --- 0.00256 0.00429 0.00456 0.00499 0.00520 Eigenvalues --- 0.00568 0.00595 0.00919 0.01148 0.01595 Eigenvalues --- 0.01684 0.01745 0.02289 0.02617 0.03012 Eigenvalues --- 0.03195 0.03496 0.03596 0.03745 0.04162 Eigenvalues --- 0.04285 0.04399 0.04607 0.04671 0.04742 Eigenvalues --- 0.04767 0.04799 0.04833 0.04929 0.05228 Eigenvalues --- 0.05321 0.05371 0.05458 0.05526 0.05553 Eigenvalues --- 0.05819 0.05970 0.06057 0.06820 0.06888 Eigenvalues --- 0.07763 0.07944 0.07960 0.07991 0.08039 Eigenvalues --- 0.08264 0.08385 0.08515 0.08632 0.08668 Eigenvalues --- 0.09320 0.09582 0.10380 0.10585 0.11361 Eigenvalues --- 0.12003 0.12038 0.13130 0.14160 0.15071 Eigenvalues --- 0.15240 0.15875 0.16000 0.16008 0.16110 Eigenvalues --- 0.17061 0.17327 0.19674 0.20177 0.22035 Eigenvalues --- 0.23316 0.26004 0.26225 0.27110 0.27240 Eigenvalues --- 0.27564 0.27707 0.28037 0.28457 0.28632 Eigenvalues --- 0.28669 0.28767 0.28839 0.29492 0.30373 Eigenvalues --- 0.31127 0.31876 0.31885 0.31889 0.31898 Eigenvalues --- 0.31922 0.31938 0.31957 0.31965 0.31967 Eigenvalues --- 0.31991 0.31999 0.32018 0.32048 0.32059 Eigenvalues --- 0.32077 0.32124 0.32152 0.32158 0.32254 Eigenvalues --- 0.32287 0.32366 0.32813 0.33260 0.33990 Eigenvalues --- 0.54136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.65077399D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08352 -0.08352 Iteration 1 RMS(Cart)= 0.00701098 RMS(Int)= 0.00002163 Iteration 2 RMS(Cart)= 0.00003107 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90597 0.00012 0.00005 0.00100 0.00105 2.90702 R2 2.86734 0.00010 -0.00008 0.00067 0.00059 2.86794 R3 2.08054 -0.00002 -0.00001 -0.00014 -0.00015 2.08039 R4 2.07143 0.00025 -0.00018 0.00038 0.00020 2.07164 R5 2.89543 0.00009 -0.00007 0.00007 0.00000 2.89543 R6 2.07751 -0.00000 0.00001 -0.00006 -0.00006 2.07745 R7 2.07316 0.00035 -0.00030 0.00049 0.00019 2.07336 R8 2.90233 0.00003 -0.00021 -0.00075 -0.00096 2.90137 R9 2.07626 0.00012 -0.00003 0.00024 0.00022 2.07647 R10 2.07352 0.00032 -0.00020 0.00056 0.00036 2.07388 R11 2.94796 0.00024 0.00032 0.00082 0.00114 2.94910 R12 2.07778 0.00009 -0.00011 0.00004 -0.00007 2.07771 R13 2.07209 0.00031 -0.00026 0.00045 0.00019 2.07228 R14 2.90167 0.00019 -0.00007 0.00085 0.00079 2.90246 R15 2.96868 -0.00084 0.00045 -0.00225 -0.00180 2.96688 R16 2.92971 0.00051 0.00033 0.00227 0.00260 2.93232 R17 2.52913 0.00035 -0.00011 0.00044 0.00033 2.52946 R18 2.83883 -0.00031 -0.00040 -0.00163 -0.00203 2.83680 R19 2.06114 0.00021 -0.00004 0.00049 0.00046 2.06159 R20 2.90141 0.00016 0.00006 0.00035 0.00041 2.90182 R21 2.08418 0.00021 0.00002 0.00061 0.00063 2.08481 R22 2.07725 0.00040 -0.00011 0.00097 0.00086 2.07811 R23 2.92437 -0.00024 -0.00017 -0.00115 -0.00131 2.92307 R24 2.91282 0.00014 -0.00003 0.00004 0.00001 2.91283 R25 2.08070 0.00005 -0.00003 0.00006 0.00003 2.08074 R26 2.92017 -0.00028 0.00014 -0.00054 -0.00040 2.91976 R27 2.08430 0.00001 -0.00015 -0.00028 -0.00043 2.08387 R28 2.07130 0.00037 -0.00025 0.00064 0.00040 2.07169 R29 2.07461 0.00036 -0.00004 0.00094 0.00090 2.07550 R30 2.90117 0.00001 -0.00017 0.00016 -0.00000 2.90116 R31 2.07358 0.00029 -0.00019 0.00048 0.00029 2.07388 R32 2.07873 0.00012 -0.00003 0.00024 0.00022 2.07894 R33 2.89680 0.00008 -0.00007 0.00034 0.00027 2.89707 R34 2.89587 0.00003 -0.00027 -0.00052 -0.00079 2.89508 R35 2.07864 0.00011 0.00000 0.00026 0.00027 2.07890 R36 2.07326 0.00037 -0.00026 0.00060 0.00034 2.07360 R37 2.08021 0.00010 0.00003 0.00029 0.00031 2.08053 R38 2.07539 0.00032 -0.00016 0.00065 0.00050 2.07589 R39 2.06730 -0.00019 -0.00009 -0.00077 -0.00086 2.06643 R40 2.06951 0.00012 -0.00005 0.00021 0.00016 2.06967 R41 2.06904 0.00045 -0.00023 0.00088 0.00065 2.06969 A1 1.95839 0.00004 0.00026 0.00301 0.00327 1.96165 A2 1.88899 -0.00012 -0.00019 -0.00215 -0.00234 1.88665 A3 1.92989 -0.00000 0.00004 -0.00022 -0.00018 1.92971 A4 1.91976 0.00001 -0.00003 -0.00017 -0.00019 1.91957 A5 1.91092 0.00006 -0.00037 -0.00057 -0.00094 1.90998 A6 1.85285 0.00001 0.00028 -0.00009 0.00019 1.85304 A7 1.92593 0.00003 -0.00024 0.00047 0.00022 1.92615 A8 1.90542 0.00000 0.00052 0.00089 0.00141 1.90684 A9 1.92372 -0.00005 -0.00064 -0.00175 -0.00239 1.92133 A10 1.90843 -0.00011 0.00041 0.00009 0.00050 1.90893 A11 1.93382 0.00008 -0.00010 -0.00002 -0.00012 1.93370 A12 1.86533 0.00003 0.00009 0.00034 0.00043 1.86576 A13 1.93570 0.00002 0.00012 0.00043 0.00054 1.93624 A14 1.91238 0.00007 0.00021 0.00023 0.00044 1.91282 A15 1.92771 -0.00008 -0.00009 -0.00021 -0.00030 1.92740 A16 1.92641 -0.00007 -0.00018 -0.00081 -0.00100 1.92541 A17 1.90668 0.00004 -0.00018 -0.00013 -0.00031 1.90637 A18 1.85330 0.00002 0.00013 0.00049 0.00062 1.85392 A19 2.00501 0.00001 -0.00013 -0.00113 -0.00126 2.00374 A20 1.88608 -0.00003 0.00038 0.00086 0.00124 1.88732 A21 1.91019 0.00013 -0.00002 0.00129 0.00127 1.91147 A22 1.88844 -0.00001 -0.00006 -0.00106 -0.00112 1.88732 A23 1.91038 -0.00014 -0.00044 -0.00111 -0.00155 1.90883 A24 1.85787 0.00004 0.00032 0.00134 0.00166 1.85953 A25 1.89131 -0.00011 -0.00032 0.00017 -0.00015 1.89116 A26 1.89214 0.00008 0.00016 -0.00209 -0.00194 1.89020 A27 1.91095 0.00009 0.00005 0.00058 0.00062 1.91157 A28 1.93299 0.00003 -0.00023 0.00007 -0.00015 1.93284 A29 1.89002 0.00046 -0.00021 0.00630 0.00610 1.89612 A30 1.94567 -0.00054 0.00053 -0.00493 -0.00440 1.94127 A31 2.03640 0.00007 -0.00010 0.00138 0.00127 2.03767 A32 2.10150 0.00004 0.00002 -0.00089 -0.00087 2.10062 A33 2.14526 -0.00011 0.00008 -0.00042 -0.00037 2.14489 A34 2.18383 -0.00006 0.00010 0.00022 0.00030 2.18412 A35 2.06980 0.00003 -0.00011 -0.00021 -0.00031 2.06949 A36 2.02954 0.00003 0.00003 0.00000 0.00004 2.02957 A37 1.97696 -0.00006 0.00012 -0.00022 -0.00012 1.97684 A38 1.90286 0.00014 0.00048 0.00314 0.00363 1.90649 A39 1.91898 -0.00006 -0.00011 -0.00154 -0.00165 1.91733 A40 1.90728 -0.00001 0.00011 0.00081 0.00093 1.90821 A41 1.91713 0.00007 0.00004 -0.00008 -0.00004 1.91709 A42 1.83516 -0.00008 -0.00070 -0.00221 -0.00291 1.83225 A43 1.92992 -0.00001 -0.00001 0.00099 0.00097 1.93089 A44 1.91993 0.00025 -0.00019 0.00244 0.00225 1.92218 A45 1.88818 -0.00007 0.00026 -0.00082 -0.00056 1.88762 A46 1.95483 -0.00014 -0.00025 -0.00081 -0.00106 1.95377 A47 1.88548 0.00002 -0.00010 -0.00118 -0.00128 1.88420 A48 1.88338 -0.00005 0.00032 -0.00075 -0.00043 1.88294 A49 1.97078 0.00014 -0.00020 -0.00124 -0.00145 1.96933 A50 1.98229 -0.00065 0.00003 -0.00565 -0.00562 1.97667 A51 1.85054 0.00017 -0.00031 0.00088 0.00058 1.85111 A52 1.93188 0.00031 -0.00016 0.00027 0.00010 1.93198 A53 1.85129 -0.00010 0.00035 0.00354 0.00388 1.85517 A54 1.86710 0.00018 0.00034 0.00323 0.00357 1.87066 A55 1.92612 0.00009 -0.00018 -0.00081 -0.00100 1.92513 A56 1.91418 -0.00021 -0.00001 -0.00234 -0.00235 1.91183 A57 1.96510 -0.00016 0.00011 0.00099 0.00110 1.96621 A58 1.85764 -0.00003 -0.00009 -0.00055 -0.00064 1.85700 A59 1.91420 0.00007 -0.00008 0.00015 0.00007 1.91427 A60 1.88301 0.00025 0.00025 0.00253 0.00278 1.88579 A61 1.91716 0.00001 -0.00006 -0.00010 -0.00016 1.91700 A62 1.91559 -0.00005 0.00002 -0.00090 -0.00088 1.91471 A63 1.93070 0.00008 -0.00007 0.00201 0.00194 1.93264 A64 1.85963 0.00002 -0.00004 -0.00027 -0.00031 1.85932 A65 1.93051 0.00001 -0.00008 -0.00032 -0.00040 1.93011 A66 1.90893 -0.00007 0.00022 -0.00053 -0.00030 1.90862 A67 1.92446 0.00003 0.00011 0.00128 0.00138 1.92584 A68 1.90743 -0.00004 0.00025 -0.00017 0.00008 1.90751 A69 1.93274 0.00001 -0.00011 -0.00024 -0.00034 1.93240 A70 1.91525 0.00000 0.00018 0.00015 0.00034 1.91558 A71 1.92302 -0.00001 -0.00038 -0.00076 -0.00113 1.92189 A72 1.85982 0.00000 -0.00005 -0.00032 -0.00037 1.85945 A73 1.97863 -0.00004 0.00019 -0.00013 0.00006 1.97868 A74 1.89422 -0.00005 -0.00009 -0.00071 -0.00080 1.89341 A75 1.90671 0.00009 -0.00010 0.00065 0.00055 1.90726 A76 1.89607 0.00004 0.00023 0.00054 0.00077 1.89685 A77 1.93012 -0.00002 -0.00011 -0.00018 -0.00029 1.92982 A78 1.85354 -0.00001 -0.00014 -0.00018 -0.00032 1.85322 A79 1.94700 0.00007 -0.00054 0.00018 -0.00037 1.94663 A80 1.94220 -0.00013 -0.00033 -0.00187 -0.00221 1.94000 A81 1.94766 -0.00026 -0.00045 -0.00239 -0.00284 1.94483 A82 1.86819 0.00006 0.00043 0.00133 0.00176 1.86996 A83 1.86697 0.00021 0.00085 0.00372 0.00456 1.87153 A84 1.88795 0.00007 0.00014 -0.00064 -0.00051 1.88744 D1 -0.94173 0.00018 0.00027 0.00729 0.00756 -0.93417 D2 1.15612 0.00008 0.00095 0.00826 0.00921 1.16533 D3 -3.08322 0.00009 0.00099 0.00819 0.00918 -3.07404 D4 1.17979 0.00014 0.00027 0.00753 0.00780 1.18759 D5 -3.00554 0.00003 0.00095 0.00850 0.00945 -2.99609 D6 -0.96170 0.00004 0.00100 0.00843 0.00942 -0.95227 D7 -3.08073 0.00008 0.00052 0.00606 0.00659 -3.07414 D8 -0.98288 -0.00003 0.00121 0.00703 0.00824 -0.97464 D9 1.06097 -0.00002 0.00125 0.00696 0.00821 1.06918 D10 0.90593 -0.00012 0.00018 -0.00877 -0.00859 0.89734 D11 -2.24380 -0.00003 0.00060 0.00183 0.00243 -2.24137 D12 -1.19787 -0.00000 0.00026 -0.00792 -0.00766 -1.20553 D13 1.93558 0.00009 0.00068 0.00268 0.00336 1.93894 D14 3.05564 -0.00005 0.00015 -0.00738 -0.00724 3.04841 D15 -0.09409 0.00004 0.00056 0.00322 0.00378 -0.09031 D16 0.97554 -0.00005 -0.00011 -0.00090 -0.00101 0.97453 D17 -1.15548 -0.00003 -0.00009 -0.00032 -0.00041 -1.15589 D18 3.09202 -0.00005 -0.00032 -0.00092 -0.00124 3.09078 D19 -1.12051 -0.00001 -0.00085 -0.00235 -0.00321 -1.12372 D20 3.03166 0.00001 -0.00084 -0.00177 -0.00260 3.02905 D21 0.99597 -0.00000 -0.00107 -0.00237 -0.00344 0.99254 D22 3.11110 -0.00003 -0.00115 -0.00281 -0.00397 3.10713 D23 0.98008 -0.00000 -0.00114 -0.00223 -0.00337 0.97672 D24 -1.05560 -0.00002 -0.00137 -0.00283 -0.00420 -1.05980 D25 -0.97262 -0.00012 -0.00053 -0.00451 -0.00504 -0.97766 D26 1.13729 -0.00015 -0.00041 -0.00599 -0.00640 1.13089 D27 -3.12950 -0.00004 0.00017 -0.00325 -0.00308 -3.13257 D28 1.15019 -0.00006 -0.00032 -0.00449 -0.00480 1.14539 D29 -3.02308 -0.00009 -0.00020 -0.00596 -0.00616 -3.02924 D30 -1.00668 0.00001 0.00038 -0.00322 -0.00284 -1.00952 D31 -3.10144 -0.00005 -0.00037 -0.00444 -0.00481 -3.10625 D32 -0.99152 -0.00008 -0.00025 -0.00591 -0.00617 -0.99769 D33 1.02487 0.00002 0.00032 -0.00317 -0.00284 1.02203 D34 0.86073 0.00010 0.00064 0.00263 0.00326 0.86399 D35 2.95974 0.00012 0.00027 0.00160 0.00187 2.96161 D36 -1.19738 -0.00044 0.00104 -0.00537 -0.00433 -1.20171 D37 -1.24789 0.00013 0.00028 0.00305 0.00333 -1.24456 D38 0.85112 0.00015 -0.00009 0.00203 0.00194 0.85306 D39 2.97719 -0.00040 0.00068 -0.00495 -0.00426 2.97292 D40 3.01751 0.00017 0.00017 0.00263 0.00280 3.02031 D41 -1.16667 0.00019 -0.00020 0.00161 0.00141 -1.16526 D42 0.95940 -0.00037 0.00057 -0.00536 -0.00479 0.95460 D43 -0.83012 0.00002 -0.00042 0.00401 0.00359 -0.82653 D44 2.31984 -0.00008 -0.00085 -0.00688 -0.00773 2.31211 D45 -2.90346 -0.00003 -0.00028 0.00640 0.00613 -2.89733 D46 0.24649 -0.00013 -0.00071 -0.00448 -0.00518 0.24131 D47 1.24130 0.00032 -0.00066 0.00832 0.00767 1.24896 D48 -1.89193 0.00022 -0.00108 -0.00256 -0.00365 -1.89559 D49 -2.82136 0.00001 0.00006 -0.00028 -0.00021 -2.82157 D50 1.24377 0.00002 0.00043 0.00527 0.00570 1.24947 D51 -0.80145 0.00006 0.00019 0.00387 0.00406 -0.79740 D52 -0.74851 -0.00006 -0.00037 -0.00131 -0.00168 -0.75019 D53 -2.96656 -0.00005 0.00000 0.00424 0.00423 -2.96233 D54 1.27139 -0.00001 -0.00024 0.00283 0.00259 1.27398 D55 1.35718 0.00018 -0.00043 0.00341 0.00299 1.36016 D56 -0.86088 0.00020 -0.00006 0.00897 0.00890 -0.85198 D57 -2.90611 0.00023 -0.00030 0.00756 0.00726 -2.89885 D58 1.18439 0.00012 0.00471 -0.00332 0.00139 1.18578 D59 -3.01364 0.00015 0.00467 -0.00277 0.00189 -3.01175 D60 -0.90290 -0.00002 0.00431 -0.00654 -0.00223 -0.90513 D61 -0.87453 -0.00006 0.00518 -0.00748 -0.00231 -0.87683 D62 1.21062 -0.00003 0.00514 -0.00694 -0.00181 1.20882 D63 -2.96182 -0.00020 0.00478 -0.01071 -0.00593 -2.96775 D64 -3.00521 -0.00006 0.00527 -0.00867 -0.00340 -3.00861 D65 -0.92006 -0.00003 0.00523 -0.00812 -0.00290 -0.92296 D66 1.19069 -0.00021 0.00487 -0.01189 -0.00702 1.18367 D67 -3.12798 0.00005 0.00150 -0.00011 0.00140 -3.12658 D68 0.02055 0.00005 -0.00037 -0.00316 -0.00351 0.01704 D69 0.00495 0.00015 0.00195 0.01118 0.01313 0.01807 D70 -3.12970 0.00015 0.00008 0.00813 0.00821 -3.12149 D71 0.24495 -0.00005 -0.00190 -0.01050 -0.01240 0.23256 D72 -1.88266 -0.00010 -0.00247 -0.01366 -0.01613 -1.89879 D73 2.39716 -0.00005 -0.00185 -0.01193 -0.01377 2.38339 D74 -2.90344 -0.00004 -0.00007 -0.00752 -0.00758 -2.91102 D75 1.25213 -0.00009 -0.00064 -0.01067 -0.01132 1.24081 D76 -0.75123 -0.00004 -0.00002 -0.00894 -0.00896 -0.76019 D77 -0.73027 -0.00003 0.00063 0.00326 0.00388 -0.72638 D78 -2.89853 -0.00002 0.00109 0.00189 0.00297 -2.89556 D79 1.33129 -0.00005 0.00065 0.00190 0.00255 1.33385 D80 1.39488 0.00010 0.00141 0.00773 0.00913 1.40401 D81 -0.77339 0.00011 0.00187 0.00636 0.00822 -0.76517 D82 -2.82675 0.00008 0.00143 0.00637 0.00780 -2.81895 D83 -2.88349 0.00004 0.00065 0.00549 0.00615 -2.87734 D84 1.23143 0.00006 0.00111 0.00412 0.00523 1.23666 D85 -0.82193 0.00002 0.00068 0.00413 0.00482 -0.81711 D86 1.00887 0.00017 0.00034 0.00199 0.00233 1.01120 D87 -3.02987 -0.00034 0.00008 -0.00649 -0.00641 -3.03627 D88 -1.01059 -0.00003 0.00060 -0.00057 0.00004 -1.01055 D89 -3.12618 0.00039 -0.00009 0.00529 0.00519 -3.12098 D90 -0.88172 -0.00013 -0.00035 -0.00319 -0.00354 -0.88527 D91 1.13756 0.00018 0.00017 0.00273 0.00290 1.14045 D92 -1.05435 0.00025 0.00009 0.00313 0.00322 -1.05112 D93 1.19011 -0.00027 -0.00016 -0.00535 -0.00551 1.18459 D94 -3.07380 0.00004 0.00035 0.00057 0.00093 -3.07287 D95 3.06713 0.00000 -0.00009 0.00540 0.00532 3.07245 D96 0.95885 0.00002 -0.00043 0.00530 0.00487 0.96371 D97 -1.05499 0.00001 -0.00017 0.00555 0.00539 -1.04960 D98 0.91335 -0.00006 0.00025 0.00293 0.00318 0.91653 D99 -1.19493 -0.00004 -0.00010 0.00283 0.00273 -1.19220 D100 3.07442 -0.00005 0.00017 0.00308 0.00325 3.07767 D101 -1.15972 0.00003 0.00031 0.00534 0.00565 -1.15407 D102 3.01518 0.00005 -0.00004 0.00524 0.00520 3.02038 D103 1.00134 0.00004 0.00023 0.00549 0.00572 1.00706 D104 -0.95696 0.00001 -0.00016 -0.00702 -0.00717 -0.96413 D105 1.08415 -0.00011 -0.00038 -0.00957 -0.00994 1.07421 D106 -3.10222 -0.00004 0.00000 -0.00732 -0.00731 -3.10953 D107 3.08801 0.00009 0.00023 -0.00090 -0.00067 3.08734 D108 -1.15406 -0.00002 0.00000 -0.00344 -0.00344 -1.15750 D109 0.94275 0.00005 0.00039 -0.00120 -0.00081 0.94194 D110 1.07860 -0.00004 -0.00030 -0.00704 -0.00734 1.07126 D111 3.11971 -0.00016 -0.00052 -0.00959 -0.01011 3.10960 D112 -1.06665 -0.00009 -0.00013 -0.00735 -0.00748 -1.07414 D113 -3.14009 0.00010 0.00030 0.00516 0.00546 -3.13463 D114 1.10400 0.00010 0.00037 0.00607 0.00644 1.11044 D115 -1.00401 0.00017 0.00011 0.00603 0.00614 -0.99786 D116 0.99117 0.00005 0.00052 0.00541 0.00592 0.99709 D117 -1.04792 0.00005 0.00058 0.00632 0.00690 -1.04102 D118 3.12726 0.00012 0.00033 0.00627 0.00661 3.13386 D119 -1.02539 -0.00009 0.00052 0.00458 0.00511 -1.02028 D120 -3.06448 -0.00009 0.00059 0.00550 0.00609 -3.05839 D121 1.11070 -0.00002 0.00034 0.00545 0.00579 1.11649 D122 0.98766 -0.00007 -0.00043 -0.00589 -0.00632 0.98134 D123 -1.11897 -0.00007 -0.00088 -0.00677 -0.00765 -1.12662 D124 3.12061 -0.00005 -0.00090 -0.00613 -0.00704 3.11357 D125 3.11593 -0.00000 -0.00060 -0.00487 -0.00548 3.11045 D126 1.00929 0.00000 -0.00105 -0.00575 -0.00681 1.00249 D127 -1.03432 0.00001 -0.00108 -0.00512 -0.00620 -1.04051 D128 -1.12430 -0.00001 -0.00056 -0.00571 -0.00627 -1.13056 D129 3.05225 -0.00001 -0.00101 -0.00659 -0.00760 3.04466 D130 1.00865 0.00001 -0.00103 -0.00595 -0.00699 1.00166 D131 -0.95866 0.00007 0.00012 0.00166 0.00177 -0.95689 D132 1.14857 0.00001 0.00028 0.00105 0.00133 1.14991 D133 -3.10689 0.00001 0.00019 0.00105 0.00124 -3.10565 D134 1.14328 0.00004 0.00060 0.00235 0.00296 1.14624 D135 -3.03266 -0.00003 0.00077 0.00175 0.00252 -3.03015 D136 -1.00494 -0.00002 0.00068 0.00174 0.00242 -1.00252 D137 -3.09733 0.00004 0.00043 0.00160 0.00203 -3.09529 D138 -0.99009 -0.00002 0.00060 0.00100 0.00159 -0.98850 D139 1.03764 -0.00002 0.00050 0.00099 0.00150 1.03914 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.040656 0.001800 NO RMS Displacement 0.007015 0.001200 NO Predicted change in Energy=-3.845330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010995 0.004371 0.011966 2 6 0 0.004518 -0.020389 1.550017 3 6 0 1.445884 0.005464 2.069075 4 6 0 2.206237 1.219598 1.516802 5 6 0 2.227540 1.326064 -0.040013 6 6 0 0.790204 1.161518 -0.555784 7 6 0 0.243152 1.984580 -1.458540 8 6 0 0.940832 3.147543 -2.102178 9 6 0 2.460783 3.139441 -1.883833 10 6 0 2.800429 2.734828 -0.430016 11 6 0 4.316505 2.871443 -0.165258 12 1 0 4.542547 2.636430 0.881420 13 1 0 4.863093 2.137687 -0.772814 14 6 0 4.853369 4.268032 -0.509129 15 1 0 5.931916 4.311564 -0.311056 16 1 0 4.384347 5.017331 0.145739 17 6 0 4.559532 4.617202 -1.972694 18 6 0 3.057296 4.511655 -2.254134 19 1 0 2.534444 5.287615 -1.673925 20 1 0 2.846617 4.725467 -3.310839 21 1 0 5.110145 3.926741 -2.628687 22 1 0 4.918024 5.626668 -2.210469 23 1 0 2.289092 3.463081 0.221297 24 1 0 2.900052 2.386981 -2.557049 25 1 0 0.520103 4.087748 -1.707052 26 1 0 0.718539 3.167060 -3.178986 27 1 0 -0.790845 1.813589 -1.761497 28 6 0 3.098622 0.183463 -0.626100 29 1 0 2.633943 -0.794473 -0.472878 30 1 0 3.240234 0.308066 -1.704955 31 1 0 4.086350 0.150872 -0.154011 32 1 0 1.734548 2.129164 1.915612 33 1 0 3.235592 1.210232 1.894802 34 1 0 1.956321 -0.925490 1.785897 35 1 0 1.457534 0.040073 3.165915 36 1 0 -0.536498 0.856996 1.932172 37 1 0 -0.526086 -0.907458 1.917925 38 1 0 0.399791 -0.950884 -0.349582 39 1 0 -1.040256 0.055169 -0.361978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538328 0.000000 3 C 2.520752 1.532196 0.000000 4 C 2.942350 2.527100 1.535338 0.000000 5 C 2.600118 3.046795 2.608299 1.560597 0.000000 6 C 1.517646 2.539410 2.942153 2.510804 1.535914 7 C 2.479558 3.623294 4.219897 3.645759 2.526591 8 C 3.905780 4.924531 5.246627 4.291298 3.037422 9 C 4.419549 5.273433 5.145611 3.913427 2.596615 10 C 3.943963 4.396460 3.940770 2.537535 1.570006 11 C 5.194109 5.467915 4.631042 3.164040 2.601472 12 H 5.330894 5.300888 4.233418 2.805257 2.815200 13 H 5.378071 5.801602 4.929505 3.625481 2.853395 14 C 6.489406 6.792790 6.035527 4.517152 3.971174 15 H 7.346730 7.573866 6.658228 5.175133 4.765404 16 H 6.668335 6.821548 6.119853 4.587674 4.279225 17 C 6.790199 7.393571 6.877415 5.409094 4.472699 18 C 5.904679 6.658111 6.449228 5.077588 3.967218 19 H 6.101980 6.705910 6.564764 5.180465 4.296248 20 H 6.441718 7.364007 7.292733 6.000611 4.757888 21 H 6.970230 7.688226 7.132474 5.739894 4.666279 22 H 7.800300 8.376936 7.871988 6.377195 5.517679 23 H 4.158954 4.372567 4.010038 2.591991 2.153814 24 H 4.555311 5.572031 5.402522 4.294231 2.813056 25 H 4.462181 5.267933 5.637486 4.632771 3.649830 26 H 4.551594 5.747446 6.169835 5.296818 3.939481 27 H 2.650775 3.868101 4.790152 4.481358 3.508823 28 C 3.179453 3.788208 3.166574 2.542038 1.551714 29 H 2.805160 3.406638 2.917688 2.863257 2.202093 30 H 3.689247 4.601368 4.189816 3.504249 2.198613 31 H 4.103321 4.426555 3.454752 2.732877 2.202100 32 H 3.344478 2.783386 2.148716 1.099478 2.170825 33 H 3.942017 3.474642 2.164461 1.096605 2.184741 34 H 2.807455 2.164343 1.098822 2.176298 2.911530 35 H 3.479259 2.173945 1.097448 2.161344 3.539019 36 H 2.165713 1.099339 2.161872 2.797607 3.427747 37 H 2.174724 1.097172 2.178287 3.485807 4.050259 38 H 1.100897 2.151869 2.803357 3.384912 2.936153 39 H 1.096263 2.180134 3.477553 3.927521 3.520984 6 7 8 9 10 6 C 0.000000 7 C 1.338531 0.000000 8 C 2.521571 1.501170 0.000000 9 C 2.909765 2.536232 1.535576 0.000000 10 C 2.555802 2.856642 2.534672 1.546821 0.000000 11 C 3.938421 4.364781 3.901674 2.543428 1.545072 12 H 4.280304 4.938129 4.704832 3.497625 2.182778 13 H 4.193856 4.673063 4.262763 2.830011 2.174551 14 C 5.114872 5.231600 4.370497 2.981274 2.563501 15 H 6.034889 6.252489 5.428995 3.987011 3.508057 16 H 5.317640 5.377805 4.517414 3.368342 2.837272 17 C 5.306338 5.081948 3.907897 2.568349 3.002938 18 C 4.387200 3.865035 2.522561 1.541403 2.559395 19 H 4.617065 4.025724 2.702389 2.159661 2.852154 20 H 4.951858 4.209692 2.753674 2.168108 3.501988 21 H 5.532203 5.369251 4.274053 2.862475 3.404350 22 H 6.301940 5.973662 4.687840 3.511555 4.002120 23 H 2.854420 3.032110 2.704793 2.136771 1.102736 24 H 3.155674 2.903061 2.150327 1.101078 2.157589 25 H 3.156136 2.135832 1.103233 2.167205 2.942975 26 H 3.302806 2.141072 1.099687 2.171083 3.475332 27 H 2.092523 1.090949 2.212284 3.513678 3.939387 28 C 2.508053 3.477166 3.952295 3.275139 2.576204 29 H 2.689266 3.796123 4.589198 4.182878 3.533486 30 H 2.837538 3.442952 3.675278 2.942146 2.776341 31 H 3.470937 4.453588 4.761268 3.816581 2.899413 32 H 2.817078 3.691893 4.220157 3.997982 2.646678 33 H 3.462321 4.560616 4.999495 4.312802 2.813989 34 H 3.346477 4.682929 5.721709 5.499552 4.361275 35 H 3.943858 5.161532 6.138091 6.009371 4.689966 36 H 2.835983 3.657352 4.868787 5.362382 4.499029 37 H 3.483176 4.511776 5.895431 6.304930 5.463036 38 H 2.158051 3.141858 4.490148 4.830360 4.399318 39 H 2.147592 2.563632 4.063961 4.907754 4.683594 11 12 13 14 15 11 C 0.000000 12 H 1.096294 0.000000 13 H 1.098308 1.757267 0.000000 14 C 1.535230 2.166186 2.146625 0.000000 15 H 2.169045 2.481616 2.466039 1.097448 0.000000 16 H 2.169368 2.496986 3.060276 1.100128 1.761175 17 C 2.524592 3.474149 2.771256 1.533063 2.176671 18 C 2.939270 3.943873 3.330305 2.516003 3.475489 19 H 3.360016 4.194168 4.019534 2.788137 3.788522 20 H 3.936071 4.981495 4.147813 3.476475 4.323088 21 H 2.794995 3.782581 2.589597 2.162160 2.488938 22 H 3.483673 4.317671 3.773972 2.178217 2.522944 23 H 2.147059 2.489412 3.061112 2.785136 3.778027 24 H 2.821650 3.818780 2.664427 3.398202 4.235647 25 H 4.274248 4.998656 4.851504 4.499412 5.593444 26 H 4.702692 5.602812 4.901694 5.043520 6.059226 27 H 5.454545 6.008922 5.748873 6.280913 7.317046 28 C 2.986780 3.220960 2.637020 4.447081 5.016775 29 H 4.045317 4.153070 3.695488 5.527760 6.080661 30 H 3.178038 3.715728 2.617263 4.439993 5.021564 31 H 2.730312 2.730976 2.221189 4.203027 4.554354 32 H 3.398162 3.035083 4.124985 4.492346 5.228654 33 H 2.858644 2.183831 3.259618 4.212628 4.664144 34 H 4.877928 4.493765 4.937548 6.374379 6.901399 35 H 5.223704 4.634360 5.613501 6.550823 7.096129 36 H 5.657637 5.483353 6.173548 6.829772 7.668539 37 H 6.486172 6.270926 6.749535 7.849511 8.597228 38 H 5.475839 5.616637 5.444213 6.862718 7.635394 39 H 6.055162 6.275080 6.273371 7.246011 8.168884 16 17 18 19 20 16 H 0.000000 17 C 2.162996 0.000000 18 C 2.788576 1.532012 0.000000 19 H 2.608902 2.153995 1.100968 0.000000 20 H 3.794434 2.176334 1.098512 1.758679 0.000000 21 H 3.068160 1.100108 2.167164 3.065580 2.495366 22 H 2.491550 1.097304 2.169670 2.466635 2.512708 23 H 2.609883 3.361620 2.795961 2.642155 3.792154 24 H 4.053016 2.840640 2.151912 3.054056 2.457555 25 H 4.385127 4.082630 2.629894 2.344856 2.896806 26 H 5.283507 4.279168 2.851855 3.171668 2.640972 27 H 6.378410 6.044119 4.725510 4.809789 4.910257 28 C 5.061136 4.858561 4.624440 5.241049 5.282152 29 H 6.101120 5.936630 5.613119 6.200340 6.210394 30 H 5.187604 4.514519 4.243256 5.029414 4.716696 31 H 4.884780 4.845577 4.948322 5.577156 5.694683 32 H 4.300627 5.412005 4.981236 4.847724 5.940815 33 H 4.344291 5.321446 5.305173 5.463742 6.293400 34 H 6.625900 7.185065 6.862693 7.134933 7.661767 35 H 6.516194 7.548364 7.206332 7.219452 8.113619 36 H 6.686886 7.440205 6.617934 6.485754 7.341642 37 H 7.896588 8.457085 7.720977 7.787628 8.393148 38 H 7.193165 7.137333 6.366238 6.725288 6.853974 39 H 7.369338 7.400282 6.342748 6.471335 6.753906 21 22 23 24 25 21 H 0.000000 22 H 1.761128 0.000000 23 H 4.036796 4.184002 0.000000 24 H 2.694533 3.832480 3.041458 0.000000 25 H 4.684423 4.686513 2.690364 3.046187 0.000000 26 H 4.490673 4.962194 3.757152 2.398818 1.747465 27 H 6.327646 6.879849 4.017251 3.818952 2.625518 28 C 4.697734 5.953900 3.482717 2.936576 4.802151 29 H 5.750561 7.033300 4.327537 3.812641 5.461464 30 H 4.176679 5.599826 3.816967 2.272371 4.656727 31 H 4.629186 5.908049 3.787046 3.490283 5.534351 32 H 5.939410 6.276273 2.226558 4.629208 4.293556 33 H 5.599582 6.260091 2.961725 4.616958 5.350452 34 H 7.278688 8.226385 4.671004 5.542948 6.276621 35 H 7.875605 8.490615 4.591215 6.351468 6.403769 36 H 7.880948 8.346440 4.207462 5.856947 4.979771 37 H 8.706793 9.453929 5.468582 6.528179 6.259956 38 H 7.153529 8.193993 4.835127 4.718639 5.219676 39 H 7.612783 8.364187 4.799858 5.077569 4.528315 26 27 28 29 30 26 H 0.000000 27 H 2.473742 0.000000 28 C 4.591718 4.367423 0.000000 29 H 5.165806 4.493518 1.093510 0.000000 30 H 4.087244 4.303416 1.095220 1.761022 0.000000 31 H 5.439671 5.397746 1.095234 1.762055 1.773710 32 H 5.297588 4.471949 3.479476 3.880909 4.323424 33 H 5.992334 5.472180 2.725429 3.160179 3.711088 34 H 6.552186 5.256756 2.890045 2.361864 3.918692 35 H 7.112098 5.699119 4.134381 3.914232 5.193767 36 H 5.747648 3.823997 4.495831 4.308516 5.271975 37 H 6.642988 4.583922 4.560776 3.964149 5.365437 38 H 5.006456 3.324670 2.940560 2.243011 3.389706 39 H 4.551128 2.261173 4.149280 3.772788 4.493344 31 32 33 34 35 31 H 0.000000 32 H 3.705125 0.000000 33 H 2.458387 1.760115 0.000000 34 H 3.075520 3.065440 2.491928 0.000000 35 H 4.236137 2.450366 2.479211 1.756573 0.000000 36 H 5.120693 2.603139 3.788777 3.068029 2.483073 37 H 5.165998 3.785702 4.316869 2.485980 2.527853 38 H 3.852639 4.049615 4.213009 2.642669 3.802570 39 H 5.131714 4.145890 4.970925 3.815040 4.322639 36 37 38 39 36 H 0.000000 37 H 1.764542 0.000000 38 H 3.058018 2.449637 0.000000 39 H 2.481899 2.527642 1.756711 0.000000 Stoichiometry C15H24 Framework group C1[X(C15H24)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916756 0.988358 0.286121 2 6 0 3.599942 -0.038570 -0.633188 3 6 0 3.000540 -1.431604 -0.414561 4 6 0 1.479373 -1.413085 -0.621855 5 6 0 0.709943 -0.386492 0.266708 6 6 0 1.405881 0.977139 0.143366 7 6 0 0.739232 2.115724 -0.082174 8 6 0 -0.750913 2.231280 -0.222273 9 6 0 -1.502460 0.972418 0.234275 10 6 0 -0.771477 -0.303193 -0.246492 11 6 0 -1.602079 -1.564385 0.080221 12 1 0 -1.104945 -2.459357 -0.311880 13 1 0 -1.660205 -1.694003 1.169304 14 6 0 -3.034506 -1.487148 -0.466699 15 1 0 -3.583473 -2.400159 -0.203187 16 1 0 -3.010071 -1.442757 -1.565659 17 6 0 -3.756552 -0.248409 0.075941 18 6 0 -2.962841 1.019049 -0.256676 19 1 0 -2.959654 1.156645 -1.349007 20 1 0 -3.458112 1.905643 0.162116 21 1 0 -3.868569 -0.341549 1.166360 22 1 0 -4.770607 -0.178006 -0.337352 23 1 0 -0.710083 -0.229140 -1.345025 24 1 0 -1.516023 0.961341 1.335214 25 1 0 -1.001497 2.444486 -1.275303 26 1 0 -1.112097 3.105574 0.338501 27 1 0 1.306670 3.042722 -0.176292 28 6 0 0.766117 -0.839631 1.749721 29 1 0 1.780551 -0.771103 2.152202 30 1 0 0.126048 -0.212273 2.379198 31 1 0 0.441721 -1.879574 1.862955 32 1 0 1.280510 -1.170321 -1.675596 33 1 0 1.074050 -2.417606 -0.450991 34 1 0 3.243382 -1.782535 0.598003 35 1 0 3.450727 -2.155220 -1.106010 36 1 0 3.455271 0.260315 -1.681179 37 1 0 4.681738 -0.046963 -0.450339 38 1 0 3.198210 0.757726 1.325144 39 1 0 3.294721 1.997400 0.084205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1457147 0.4355841 0.3565709 Standard basis: 6-31G(d) (6D, 7F) There are 273 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 516 primitive gaussians, 273 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1085.6216677640 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.21D-03 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/556289/Gau-12048.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000899 0.000414 0.000209 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -586.062755866 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178206 0.000207464 -0.000067981 2 6 0.000146718 0.000005060 -0.000221567 3 6 -0.000010564 0.000188479 0.000017972 4 6 -0.000128801 -0.000209248 -0.000332184 5 6 -0.000228324 -0.000009363 -0.000199488 6 6 0.000236674 -0.000066799 0.000646853 7 6 0.000035815 -0.000029734 -0.000215287 8 6 0.000139102 0.000129291 0.000069696 9 6 -0.000152874 0.000292141 0.000239151 10 6 0.000254780 -0.000454112 -0.000290775 11 6 0.000004983 0.000280353 -0.000096050 12 1 0.000113696 0.000019215 0.000210954 13 1 -0.000016018 0.000262019 -0.000037276 14 6 -0.000106300 -0.000112272 -0.000026704 15 1 0.000195383 0.000033561 0.000008832 16 1 -0.000051383 0.000037697 0.000008607 17 6 -0.000029155 -0.000101152 0.000111079 18 6 -0.000162794 -0.000139978 -0.000044464 19 1 0.000025187 0.000022602 0.000044391 20 1 -0.000004106 0.000071999 -0.000162990 21 1 -0.000014695 -0.000056766 -0.000000746 22 1 0.000163575 0.000218394 -0.000021216 23 1 0.000052965 0.000174116 -0.000071894 24 1 0.000005358 0.000014698 -0.000073885 25 1 -0.000061874 -0.000020078 0.000069547 26 1 0.000070777 -0.000100066 -0.000254827 27 1 -0.000103433 0.000100156 0.000090784 28 6 -0.000304799 0.000206942 0.000200145 29 1 0.000016633 -0.000186899 -0.000010151 30 1 -0.000023262 -0.000117369 -0.000064286 31 1 -0.000065423 -0.000229288 0.000030366 32 1 -0.000052196 0.000053693 0.000049545 33 1 0.000119287 0.000026358 0.000158397 34 1 -0.000029379 -0.000058849 -0.000008802 35 1 -0.000023140 -0.000102879 0.000223731 36 1 0.000065762 0.000033585 -0.000027322 37 1 -0.000143391 -0.000187547 0.000145703 38 1 0.000068665 -0.000097161 -0.000073611 39 1 -0.000181653 -0.000098261 -0.000024246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646853 RMS 0.000152372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719509 RMS 0.000102369 Search for a local minimum. Step number 4 out of a maximum of 234 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= -2.10D-05 DEPred=-3.85D-05 R= 5.46D-01 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 1.0321D+00 2.1389D-01 Trust test= 5.46D-01 RLast= 7.13D-02 DXMaxT set to 6.14D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00248 0.00412 0.00455 0.00485 0.00509 Eigenvalues --- 0.00573 0.00594 0.00862 0.01239 0.01588 Eigenvalues --- 0.01699 0.01841 0.02329 0.02607 0.03048 Eigenvalues --- 0.03260 0.03584 0.03650 0.03755 0.04152 Eigenvalues --- 0.04303 0.04457 0.04635 0.04685 0.04736 Eigenvalues --- 0.04773 0.04798 0.04845 0.04997 0.05304 Eigenvalues --- 0.05338 0.05403 0.05471 0.05526 0.05532 Eigenvalues --- 0.05831 0.05964 0.06072 0.06831 0.06896 Eigenvalues --- 0.07941 0.07964 0.07988 0.08015 0.08081 Eigenvalues --- 0.08369 0.08467 0.08550 0.08652 0.08834 Eigenvalues --- 0.09339 0.09586 0.10386 0.10825 0.11347 Eigenvalues --- 0.12013 0.12032 0.13084 0.14165 0.15198 Eigenvalues --- 0.15596 0.15908 0.16000 0.16009 0.16248 Eigenvalues --- 0.17090 0.17333 0.19750 0.20264 0.22123 Eigenvalues --- 0.23451 0.25959 0.26485 0.27126 0.27233 Eigenvalues --- 0.27471 0.28033 0.28263 0.28481 0.28635 Eigenvalues --- 0.28672 0.28783 0.28924 0.30099 0.30428 Eigenvalues --- 0.31198 0.31798 0.31877 0.31886 0.31895 Eigenvalues --- 0.31923 0.31933 0.31950 0.31963 0.31967 Eigenvalues --- 0.31990 0.31998 0.32016 0.32025 0.32058 Eigenvalues --- 0.32075 0.32103 0.32124 0.32175 0.32252 Eigenvalues --- 0.32278 0.32363 0.32721 0.33280 0.33352 Eigenvalues --- 0.54108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.09231709D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87628 0.17441 -0.05069 Iteration 1 RMS(Cart)= 0.00269166 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90702 -0.00002 -0.00010 0.00011 0.00001 2.90703 R2 2.86794 -0.00004 -0.00012 0.00003 -0.00010 2.86784 R3 2.08039 0.00014 0.00001 0.00029 0.00030 2.08070 R4 2.07164 0.00017 -0.00013 0.00066 0.00053 2.07216 R5 2.89543 -0.00006 -0.00004 0.00009 0.00005 2.89548 R6 2.07745 -0.00002 0.00001 0.00001 0.00002 2.07747 R7 2.07336 0.00027 -0.00021 0.00099 0.00079 2.07414 R8 2.90137 0.00008 -0.00001 0.00031 0.00030 2.90167 R9 2.07647 0.00004 -0.00004 0.00021 0.00017 2.07664 R10 2.07388 0.00022 -0.00017 0.00082 0.00065 2.07453 R11 2.94910 0.00004 0.00006 -0.00005 0.00000 2.94910 R12 2.07771 0.00008 -0.00006 0.00034 0.00028 2.07799 R13 2.07228 0.00017 -0.00018 0.00073 0.00055 2.07284 R14 2.90246 -0.00030 -0.00014 -0.00073 -0.00087 2.90158 R15 2.96688 0.00072 0.00049 0.00066 0.00115 2.96803 R16 2.93232 -0.00003 -0.00012 0.00011 -0.00001 2.93231 R17 2.52946 0.00020 -0.00011 0.00043 0.00032 2.52977 R18 2.83680 0.00004 0.00001 0.00022 0.00022 2.83703 R19 2.06159 0.00006 -0.00008 0.00030 0.00022 2.06181 R20 2.90182 -0.00013 -0.00001 -0.00004 -0.00006 2.90176 R21 2.08481 0.00003 -0.00007 0.00022 0.00016 2.08496 R22 2.07811 0.00023 -0.00017 0.00084 0.00066 2.07877 R23 2.92307 0.00011 0.00006 0.00010 0.00016 2.92323 R24 2.91283 0.00004 -0.00002 0.00023 0.00021 2.91304 R25 2.08074 0.00004 -0.00002 0.00016 0.00014 2.08088 R26 2.91976 0.00024 0.00013 0.00018 0.00031 2.92008 R27 2.08387 0.00005 -0.00004 0.00022 0.00018 2.08405 R28 2.07169 0.00022 -0.00020 0.00087 0.00067 2.07237 R29 2.07550 -0.00016 -0.00014 -0.00002 -0.00016 2.07535 R30 2.90116 -0.00004 -0.00010 0.00000 -0.00010 2.90107 R31 2.07388 0.00019 -0.00015 0.00074 0.00059 2.07446 R32 2.07894 0.00005 -0.00004 0.00024 0.00020 2.07914 R33 2.89707 -0.00005 -0.00007 0.00001 -0.00006 2.89701 R34 2.89508 0.00009 -0.00007 0.00043 0.00036 2.89544 R35 2.07890 0.00003 -0.00003 0.00017 0.00014 2.07904 R36 2.07360 0.00026 -0.00020 0.00096 0.00076 2.07436 R37 2.08053 0.00003 -0.00002 0.00015 0.00012 2.08065 R38 2.07589 0.00017 -0.00016 0.00069 0.00054 2.07642 R39 2.06643 0.00016 0.00005 0.00028 0.00033 2.06677 R40 2.06967 0.00005 -0.00005 0.00025 0.00020 2.06986 R41 2.06969 -0.00004 -0.00022 0.00040 0.00018 2.06987 A1 1.96165 0.00001 -0.00024 0.00014 -0.00010 1.96155 A2 1.88665 0.00002 0.00018 -0.00023 -0.00005 1.88659 A3 1.92971 -0.00004 0.00004 -0.00015 -0.00011 1.92961 A4 1.91957 -0.00003 0.00001 -0.00036 -0.00035 1.91922 A5 1.90998 0.00006 -0.00011 0.00101 0.00091 1.91088 A6 1.85304 -0.00002 0.00015 -0.00047 -0.00033 1.85272 A7 1.92615 0.00002 -0.00017 0.00062 0.00044 1.92659 A8 1.90684 -0.00003 0.00014 -0.00080 -0.00066 1.90618 A9 1.92133 0.00005 -0.00009 0.00082 0.00073 1.92206 A10 1.90893 -0.00001 0.00019 -0.00097 -0.00079 1.90814 A11 1.93370 -0.00003 -0.00004 0.00027 0.00022 1.93392 A12 1.86576 0.00001 0.00000 0.00001 0.00001 1.86577 A13 1.93624 -0.00003 0.00000 -0.00005 -0.00005 1.93619 A14 1.91282 -0.00006 0.00007 -0.00063 -0.00056 1.91226 A15 1.92740 0.00001 -0.00002 0.00007 0.00005 1.92746 A16 1.92541 0.00002 0.00001 -0.00005 -0.00004 1.92538 A17 1.90637 0.00008 -0.00007 0.00094 0.00087 1.90724 A18 1.85392 -0.00003 0.00000 -0.00028 -0.00028 1.85364 A19 2.00374 0.00001 0.00008 -0.00000 0.00007 2.00381 A20 1.88732 0.00002 0.00008 -0.00045 -0.00037 1.88695 A21 1.91147 -0.00009 -0.00017 0.00011 -0.00006 1.91141 A22 1.88732 -0.00003 0.00010 -0.00024 -0.00013 1.88719 A23 1.90883 0.00010 -0.00008 0.00079 0.00072 1.90955 A24 1.85953 -0.00002 -0.00001 -0.00026 -0.00027 1.85926 A25 1.89116 0.00002 -0.00017 -0.00091 -0.00108 1.89008 A26 1.89020 -0.00001 0.00034 0.00009 0.00042 1.89063 A27 1.91157 -0.00013 -0.00005 -0.00061 -0.00066 1.91091 A28 1.93284 -0.00004 -0.00012 0.00018 0.00006 1.93290 A29 1.89612 -0.00018 -0.00088 -0.00004 -0.00092 1.89520 A30 1.94127 0.00033 0.00086 0.00123 0.00209 1.94336 A31 2.03767 0.00003 -0.00022 -0.00001 -0.00023 2.03744 A32 2.10062 -0.00005 0.00012 0.00000 0.00013 2.10075 A33 2.14489 0.00002 0.00009 0.00002 0.00011 2.14499 A34 2.18412 0.00006 0.00003 0.00038 0.00040 2.18452 A35 2.06949 -0.00001 -0.00003 -0.00007 -0.00010 2.06939 A36 2.02957 -0.00005 0.00001 -0.00032 -0.00031 2.02927 A37 1.97684 0.00007 0.00009 0.00057 0.00066 1.97749 A38 1.90649 -0.00010 -0.00016 -0.00037 -0.00053 1.90596 A39 1.91733 0.00002 0.00014 -0.00039 -0.00026 1.91708 A40 1.90821 0.00001 -0.00005 0.00026 0.00021 1.90842 A41 1.91709 -0.00007 0.00003 -0.00075 -0.00072 1.91637 A42 1.83225 0.00007 -0.00006 0.00070 0.00063 1.83288 A43 1.93089 0.00002 -0.00013 0.00085 0.00072 1.93161 A44 1.92218 -0.00011 -0.00039 0.00014 -0.00025 1.92193 A45 1.88762 0.00002 0.00023 -0.00069 -0.00046 1.88716 A46 1.95377 0.00011 -0.00002 0.00050 0.00048 1.95425 A47 1.88420 -0.00003 0.00010 -0.00015 -0.00005 1.88415 A48 1.88294 -0.00000 0.00025 -0.00075 -0.00051 1.88244 A49 1.96933 -0.00003 0.00006 0.00121 0.00126 1.97059 A50 1.97667 0.00040 0.00072 0.00167 0.00238 1.97905 A51 1.85111 -0.00008 -0.00026 -0.00041 -0.00066 1.85046 A52 1.93198 -0.00015 -0.00011 0.00051 0.00040 1.93237 A53 1.85517 -0.00001 -0.00027 -0.00177 -0.00204 1.85313 A54 1.87066 -0.00015 -0.00023 -0.00169 -0.00192 1.86874 A55 1.92513 0.00001 0.00001 0.00071 0.00072 1.92585 A56 1.91183 0.00003 0.00028 -0.00027 0.00001 1.91184 A57 1.96621 0.00014 -0.00007 -0.00002 -0.00009 1.96612 A58 1.85700 0.00006 0.00003 0.00052 0.00054 1.85754 A59 1.91427 -0.00009 -0.00006 -0.00011 -0.00017 1.91410 A60 1.88579 -0.00016 -0.00019 -0.00082 -0.00101 1.88478 A61 1.91700 0.00002 -0.00002 0.00023 0.00022 1.91722 A62 1.91471 0.00001 0.00012 -0.00006 0.00006 1.91477 A63 1.93264 -0.00001 -0.00028 0.00015 -0.00013 1.93251 A64 1.85932 0.00001 0.00002 0.00014 0.00016 1.85948 A65 1.93011 -0.00004 0.00000 -0.00016 -0.00016 1.92995 A66 1.90862 0.00001 0.00017 -0.00031 -0.00014 1.90849 A67 1.92584 -0.00000 -0.00011 0.00017 0.00007 1.92590 A68 1.90751 0.00000 0.00014 -0.00047 -0.00033 1.90718 A69 1.93240 -0.00004 -0.00002 -0.00012 -0.00014 1.93226 A70 1.91558 -0.00002 0.00007 -0.00037 -0.00030 1.91528 A71 1.92189 0.00006 -0.00009 0.00073 0.00064 1.92253 A72 1.85945 0.00000 0.00002 0.00003 0.00005 1.85950 A73 1.97868 0.00002 0.00011 -0.00001 0.00010 1.97878 A74 1.89341 0.00000 0.00004 -0.00019 -0.00015 1.89326 A75 1.90726 0.00003 -0.00013 0.00062 0.00049 1.90775 A76 1.89685 -0.00005 0.00004 -0.00057 -0.00053 1.89631 A77 1.92982 -0.00001 -0.00003 0.00004 0.00001 1.92983 A78 1.85322 0.00001 -0.00004 0.00011 0.00007 1.85329 A79 1.94663 0.00005 -0.00028 0.00046 0.00017 1.94681 A80 1.94000 0.00009 0.00008 0.00047 0.00055 1.94054 A81 1.94483 0.00018 0.00008 0.00074 0.00082 1.94565 A82 1.86996 -0.00011 0.00004 -0.00083 -0.00078 1.86917 A83 1.87153 -0.00018 -0.00005 -0.00111 -0.00116 1.87037 A84 1.88744 -0.00005 0.00015 0.00015 0.00029 1.88773 D1 -0.93417 0.00001 -0.00077 0.00182 0.00104 -0.93313 D2 1.16533 -0.00002 -0.00056 0.00050 -0.00007 1.16526 D3 -3.07404 0.00000 -0.00053 0.00051 -0.00003 -3.07406 D4 1.18759 -0.00001 -0.00080 0.00130 0.00050 1.18810 D5 -2.99609 -0.00003 -0.00059 -0.00002 -0.00061 -2.99670 D6 -0.95227 -0.00001 -0.00056 -0.00001 -0.00057 -0.95284 D7 -3.07414 -0.00004 -0.00050 0.00052 0.00002 -3.07412 D8 -0.97464 -0.00007 -0.00029 -0.00080 -0.00109 -0.97573 D9 1.06918 -0.00005 -0.00026 -0.00079 -0.00104 1.06813 D10 0.89734 0.00004 0.00117 0.00050 0.00167 0.89902 D11 -2.24137 -0.00004 0.00006 -0.00210 -0.00203 -2.24341 D12 -1.20553 0.00003 0.00111 0.00094 0.00205 -1.20348 D13 1.93894 -0.00005 -0.00000 -0.00165 -0.00166 1.93728 D14 3.04841 0.00003 0.00098 0.00114 0.00212 3.05053 D15 -0.09031 -0.00005 -0.00013 -0.00146 -0.00159 -0.09190 D16 0.97453 -0.00008 0.00006 -0.00198 -0.00192 0.97261 D17 -1.15589 -0.00004 -0.00000 -0.00145 -0.00146 -1.15734 D18 3.09078 0.00002 -0.00004 -0.00078 -0.00082 3.08996 D19 -1.12372 -0.00004 -0.00012 -0.00076 -0.00088 -1.12460 D20 3.02905 -0.00000 -0.00019 -0.00023 -0.00042 3.02863 D21 0.99254 0.00006 -0.00022 0.00044 0.00022 0.99275 D22 3.10713 -0.00002 -0.00021 -0.00033 -0.00054 3.10659 D23 0.97672 0.00001 -0.00027 0.00019 -0.00009 0.97663 D24 -1.05980 0.00007 -0.00031 0.00087 0.00055 -1.05925 D25 -0.97766 0.00010 0.00030 -0.00026 0.00004 -0.97762 D26 1.13089 0.00008 0.00054 -0.00090 -0.00035 1.13054 D27 -3.13257 0.00002 0.00048 -0.00139 -0.00091 -3.13349 D28 1.14539 0.00002 0.00040 -0.00112 -0.00072 1.14467 D29 -3.02924 -0.00000 0.00064 -0.00176 -0.00112 -3.03036 D30 -1.00952 -0.00006 0.00058 -0.00226 -0.00168 -1.01120 D31 -3.10625 0.00005 0.00037 -0.00094 -0.00057 -3.10682 D32 -0.99769 0.00002 0.00061 -0.00158 -0.00097 -0.99866 D33 1.02203 -0.00003 0.00055 -0.00208 -0.00153 1.02050 D34 0.86399 -0.00003 -0.00002 0.00233 0.00231 0.86630 D35 2.96161 -0.00006 -0.00007 0.00207 0.00200 2.96361 D36 -1.20171 0.00025 0.00117 0.00325 0.00442 -1.19729 D37 -1.24456 -0.00004 -0.00024 0.00308 0.00284 -1.24172 D38 0.85306 -0.00007 -0.00029 0.00282 0.00253 0.85559 D39 2.97292 0.00024 0.00094 0.00401 0.00495 2.97787 D40 3.02031 -0.00005 -0.00025 0.00310 0.00285 3.02316 D41 -1.16526 -0.00009 -0.00030 0.00284 0.00254 -1.16272 D42 0.95460 0.00023 0.00094 0.00402 0.00496 0.95956 D43 -0.82653 -0.00003 -0.00070 -0.00237 -0.00307 -0.82960 D44 2.31211 0.00005 0.00044 0.00030 0.00074 2.31285 D45 -2.89733 -0.00001 -0.00093 -0.00203 -0.00296 -2.90029 D46 0.24131 0.00007 0.00021 0.00064 0.00085 0.24216 D47 1.24896 -0.00028 -0.00135 -0.00365 -0.00499 1.24397 D48 -1.89559 -0.00019 -0.00021 -0.00098 -0.00118 -1.89677 D49 -2.82157 0.00005 0.00006 0.00232 0.00239 -2.81918 D50 1.24947 -0.00004 -0.00045 -0.00082 -0.00126 1.24821 D51 -0.79740 -0.00003 -0.00039 0.00058 0.00019 -0.79720 D52 -0.75019 0.00005 -0.00002 0.00138 0.00136 -0.74882 D53 -2.96233 -0.00004 -0.00052 -0.00176 -0.00229 -2.96462 D54 1.27398 -0.00003 -0.00047 -0.00037 -0.00083 1.27315 D55 1.36016 0.00002 -0.00063 0.00227 0.00165 1.36181 D56 -0.85198 -0.00008 -0.00114 -0.00087 -0.00200 -0.85399 D57 -2.89885 -0.00006 -0.00108 0.00053 -0.00055 -2.89940 D58 1.18578 -0.00008 0.00268 -0.00215 0.00054 1.18632 D59 -3.01175 -0.00013 0.00260 -0.00257 0.00003 -3.01172 D60 -0.90513 -0.00000 0.00289 -0.00155 0.00134 -0.90379 D61 -0.87683 0.00007 0.00343 -0.00068 0.00275 -0.87408 D62 1.20882 0.00002 0.00334 -0.00110 0.00225 1.21106 D63 -2.96775 0.00015 0.00364 -0.00008 0.00355 -2.96419 D64 -3.00861 0.00003 0.00362 -0.00166 0.00195 -3.00665 D65 -0.92296 -0.00002 0.00353 -0.00208 0.00145 -0.92151 D66 1.18367 0.00011 0.00382 -0.00107 0.00275 1.18642 D67 -3.12658 0.00000 0.00074 0.00190 0.00264 -3.12394 D68 0.01704 0.00006 0.00021 0.00435 0.00456 0.02160 D69 0.01807 -0.00009 -0.00044 -0.00086 -0.00130 0.01677 D70 -3.12149 -0.00002 -0.00097 0.00159 0.00062 -3.12088 D71 0.23256 -0.00002 0.00038 -0.00132 -0.00094 0.23162 D72 -1.89879 -0.00000 0.00050 -0.00177 -0.00127 -1.90007 D73 2.38339 -0.00004 0.00058 -0.00218 -0.00159 2.38179 D74 -2.91102 -0.00008 0.00089 -0.00371 -0.00282 -2.91384 D75 1.24081 -0.00007 0.00101 -0.00416 -0.00315 1.23766 D76 -0.76019 -0.00011 0.00110 -0.00457 -0.00347 -0.76366 D77 -0.72638 0.00009 -0.00010 0.00348 0.00338 -0.72301 D78 -2.89556 0.00001 0.00029 0.00214 0.00243 -2.89313 D79 1.33385 0.00007 0.00008 0.00337 0.00345 1.33730 D80 1.40401 0.00001 -0.00028 0.00357 0.00330 1.40731 D81 -0.76517 -0.00006 0.00012 0.00224 0.00235 -0.76282 D82 -2.81895 -0.00001 -0.00010 0.00347 0.00337 -2.81557 D83 -2.87734 0.00006 -0.00036 0.00414 0.00378 -2.87357 D84 1.23666 -0.00002 0.00003 0.00280 0.00283 1.23949 D85 -0.81711 0.00004 -0.00018 0.00404 0.00385 -0.81326 D86 1.01120 -0.00016 -0.00008 -0.00352 -0.00360 1.00760 D87 -3.03627 0.00022 0.00084 0.00014 0.00099 -3.03529 D88 -1.01055 -0.00004 0.00036 -0.00259 -0.00223 -1.01278 D89 -3.12098 -0.00021 -0.00070 -0.00235 -0.00305 -3.12404 D90 -0.88527 0.00017 0.00023 0.00131 0.00153 -0.88373 D91 1.14045 -0.00009 -0.00026 -0.00143 -0.00168 1.13877 D92 -1.05112 -0.00017 -0.00034 -0.00308 -0.00342 -1.05454 D93 1.18459 0.00021 0.00058 0.00058 0.00117 1.18576 D94 -3.07287 -0.00005 0.00010 -0.00215 -0.00205 -3.07492 D95 3.07245 -0.00001 -0.00071 0.00022 -0.00049 3.07196 D96 0.96371 0.00004 -0.00087 0.00109 0.00022 0.96394 D97 -1.04960 0.00001 -0.00077 0.00073 -0.00004 -1.04964 D98 0.91653 -0.00003 -0.00024 -0.00134 -0.00158 0.91495 D99 -1.19220 0.00001 -0.00040 -0.00047 -0.00087 -1.19307 D100 3.07767 -0.00001 -0.00030 -0.00083 -0.00113 3.07654 D101 -1.15407 -0.00005 -0.00051 -0.00097 -0.00149 -1.15556 D102 3.02038 -0.00001 -0.00067 -0.00010 -0.00077 3.01961 D103 1.00706 -0.00003 -0.00057 -0.00046 -0.00103 1.00603 D104 -0.96413 0.00001 0.00079 0.00285 0.00364 -0.96049 D105 1.07421 0.00012 0.00100 0.00373 0.00473 1.07894 D106 -3.10953 0.00003 0.00091 0.00249 0.00339 -3.10613 D107 3.08734 -0.00013 0.00022 -0.00057 -0.00035 3.08699 D108 -1.15750 -0.00003 0.00043 0.00031 0.00074 -1.15677 D109 0.94194 -0.00012 0.00034 -0.00094 -0.00060 0.94134 D110 1.07126 0.00005 0.00073 0.00222 0.00295 1.07421 D111 3.10960 0.00015 0.00094 0.00310 0.00404 3.11364 D112 -1.07414 0.00006 0.00084 0.00185 0.00270 -1.07144 D113 -3.13463 0.00001 -0.00049 0.00009 -0.00040 -3.13504 D114 1.11044 -0.00001 -0.00057 -0.00019 -0.00076 1.10967 D115 -0.99786 -0.00003 -0.00069 0.00014 -0.00055 -0.99841 D116 0.99709 -0.00003 -0.00042 -0.00073 -0.00115 0.99595 D117 -1.04102 -0.00006 -0.00050 -0.00100 -0.00150 -1.04252 D118 3.13386 -0.00007 -0.00062 -0.00067 -0.00129 3.13258 D119 -1.02028 0.00003 -0.00031 -0.00083 -0.00114 -1.02142 D120 -3.05839 0.00001 -0.00039 -0.00111 -0.00150 -3.05989 D121 1.11649 -0.00000 -0.00051 -0.00078 -0.00129 1.11521 D122 0.98134 -0.00001 0.00052 0.00027 0.00079 0.98213 D123 -1.12662 0.00002 0.00041 0.00092 0.00133 -1.12529 D124 3.11357 0.00004 0.00032 0.00123 0.00156 3.11512 D125 3.11045 -0.00001 0.00031 0.00056 0.00087 3.11132 D126 1.00249 0.00002 0.00020 0.00121 0.00141 1.00390 D127 -1.04051 0.00004 0.00011 0.00152 0.00163 -1.03888 D128 -1.13056 -0.00002 0.00044 0.00045 0.00089 -1.12968 D129 3.04466 0.00001 0.00033 0.00110 0.00143 3.04609 D130 1.00166 0.00003 0.00024 0.00141 0.00165 1.00331 D131 -0.95689 0.00002 -0.00015 0.00053 0.00038 -0.95651 D132 1.14991 -0.00000 0.00001 -0.00013 -0.00012 1.14978 D133 -3.10565 -0.00002 -0.00004 -0.00031 -0.00035 -3.10599 D134 1.14624 0.00000 0.00000 -0.00019 -0.00019 1.14606 D135 -3.03015 -0.00002 0.00016 -0.00084 -0.00069 -3.03083 D136 -1.00252 -0.00004 0.00011 -0.00102 -0.00091 -1.00343 D137 -3.09529 0.00003 0.00001 0.00007 0.00008 -3.09521 D138 -0.98850 0.00002 0.00017 -0.00059 -0.00042 -0.98892 D139 1.03914 -0.00001 0.00012 -0.00077 -0.00065 1.03849 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.018210 0.001800 NO RMS Displacement 0.002690 0.001200 NO Predicted change in Energy=-1.045465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010743 0.004711 0.012186 2 6 0 0.004984 -0.021561 1.550215 3 6 0 1.446174 0.005568 2.069778 4 6 0 2.206011 1.219865 1.516715 5 6 0 2.227770 1.325208 -0.040170 6 6 0 0.790143 1.162594 -0.554367 7 6 0 0.243700 1.985313 -1.458053 8 6 0 0.941947 3.147188 -2.103318 9 6 0 2.461857 3.139969 -1.884869 10 6 0 2.802824 2.733304 -0.431845 11 6 0 4.318805 2.872200 -0.166766 12 1 0 4.546047 2.636016 0.879761 13 1 0 4.866763 2.141171 -0.776223 14 6 0 4.853137 4.270158 -0.508786 15 1 0 5.931826 4.315749 -0.310230 16 1 0 4.382140 5.017968 0.146541 17 6 0 4.559340 4.620201 -1.972116 18 6 0 3.057150 4.513086 -2.254248 19 1 0 2.533620 5.288071 -1.673226 20 1 0 2.846509 4.727947 -3.311044 21 1 0 5.110729 3.930395 -2.628266 22 1 0 4.917561 5.630392 -2.209076 23 1 0 2.292190 3.462472 0.219159 24 1 0 2.901367 2.388879 -2.559580 25 1 0 0.520621 4.087880 -1.709762 26 1 0 0.720416 3.164410 -3.180681 27 1 0 -0.791164 1.815948 -1.759369 28 6 0 3.094723 0.178586 -0.624512 29 1 0 2.626058 -0.797577 -0.470853 30 1 0 3.237631 0.300876 -1.703567 31 1 0 4.081938 0.141236 -0.151490 32 1 0 1.733048 2.129354 1.914597 33 1 0 3.235238 1.211917 1.895942 34 1 0 1.956942 -0.925376 1.786820 35 1 0 1.457482 0.039942 3.166974 36 1 0 -0.536243 0.855593 1.932630 37 1 0 -0.525457 -0.909205 1.918211 38 1 0 0.400782 -0.950033 -0.350360 39 1 0 -1.040412 0.054627 -0.361571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538334 0.000000 3 C 2.521169 1.532224 0.000000 4 C 2.941804 2.527208 1.535496 0.000000 5 C 2.599499 3.046948 2.608490 1.560597 0.000000 6 C 1.517595 2.539284 2.941976 2.509451 1.535452 7 C 2.479744 3.624115 4.220299 3.644972 2.526394 8 C 3.906167 4.926172 5.247737 4.291512 3.038014 9 C 4.420680 5.275537 5.147359 3.914464 2.598281 10 C 3.944432 4.398380 3.941974 2.538419 1.570615 11 C 5.196105 5.470917 4.633758 3.166736 2.604158 12 H 5.332991 5.304100 4.236107 2.808373 2.817605 13 H 5.382947 5.807462 4.935681 3.631249 2.858645 14 C 6.490207 6.794331 6.036814 4.518210 3.973020 15 H 7.348682 7.576343 6.660568 5.177250 4.768260 16 H 6.666950 6.821045 6.119059 4.586774 4.279328 17 C 6.791603 7.395602 6.879211 5.410396 4.474999 18 C 5.905434 6.659781 6.450594 5.078377 3.968952 19 H 6.101499 6.706471 6.564865 5.180092 4.297057 20 H 6.443346 7.366406 7.294864 6.002011 4.760261 21 H 6.972263 7.690662 7.134762 5.741535 4.668692 22 H 7.801953 8.379156 7.873865 6.378618 5.520302 23 H 4.159622 4.375101 4.011323 2.592366 2.153904 24 H 4.558358 5.575811 5.406358 4.297243 2.816479 25 H 4.463152 5.270753 5.639755 4.634243 3.651609 26 H 4.551120 5.748359 6.170277 5.296582 3.939237 27 H 2.651046 3.868286 4.790149 4.480079 3.508623 28 C 3.174829 3.783647 3.163360 2.541442 1.551710 29 H 2.798163 3.399552 2.914099 2.863030 2.202348 30 H 3.685574 4.597942 4.187440 3.504140 2.199082 31 H 4.098228 4.420844 3.449592 2.732298 2.202753 32 H 3.342766 2.783058 2.148684 1.099624 2.170833 33 H 3.942369 3.474987 2.164774 1.096897 2.185488 34 H 2.808233 2.164025 1.098912 2.176477 2.911421 35 H 3.479887 2.174268 1.097793 2.162376 3.539919 36 H 2.165238 1.099348 2.161326 2.797434 3.428155 37 H 2.175569 1.097589 2.178787 3.486410 4.050693 38 H 1.101058 2.151953 2.804119 3.384270 2.934421 39 H 1.096542 2.180272 3.478070 3.927468 3.521177 6 7 8 9 10 6 C 0.000000 7 C 1.338699 0.000000 8 C 2.522084 1.501289 0.000000 9 C 2.911163 2.536852 1.535545 0.000000 10 C 2.555978 2.856870 2.535347 1.546904 0.000000 11 C 3.940107 4.365830 3.902438 2.543980 1.545237 12 H 4.281882 4.939532 4.706335 3.498713 2.183713 13 H 4.198293 4.675671 4.263500 2.830241 2.174641 14 C 5.115365 5.231495 4.370470 2.981469 2.563519 15 H 6.036464 6.253256 5.429511 3.987811 3.508501 16 H 5.315790 5.375724 4.516261 3.367640 2.836981 17 C 5.307722 5.082484 3.908007 2.568684 3.003026 18 C 4.388020 3.865109 2.522408 1.541515 2.559973 19 H 4.616396 4.024704 2.702181 2.159696 2.853127 20 H 4.953751 4.210728 2.754044 2.168780 3.502899 21 H 5.534369 5.370355 4.274076 2.862505 3.403486 22 H 6.303559 5.974580 4.688602 3.512521 4.002972 23 H 2.853757 3.031724 2.704896 2.135352 1.102832 24 H 3.159418 2.905068 2.150008 1.101154 2.157683 25 H 3.156719 2.135610 1.103315 2.167394 2.945573 26 H 3.302976 2.141255 1.100038 2.170793 3.475396 27 H 2.092709 1.091064 2.212278 3.514388 3.939621 28 C 2.506847 3.476692 3.953974 3.280062 2.578548 29 H 2.686974 3.794031 4.589373 4.186964 3.535518 30 H 2.837854 3.444014 3.678513 2.948753 2.779035 31 H 3.470072 4.454190 4.764969 3.823829 2.904057 32 H 2.814157 3.689671 4.219652 3.998555 2.648578 33 H 3.461927 4.560343 4.999853 4.313935 2.814283 34 H 3.346969 4.683643 5.722689 5.501206 4.361643 35 H 3.943865 5.162230 6.139766 6.011660 4.692083 36 H 2.835261 3.658047 4.870865 5.364724 4.501767 37 H 3.483790 4.513202 5.897482 6.307398 5.465170 38 H 2.157873 3.141325 4.489203 4.830203 4.398115 39 H 2.148416 2.564910 4.065386 4.909751 4.685158 11 12 13 14 15 11 C 0.000000 12 H 1.096650 0.000000 13 H 1.098226 1.757843 0.000000 14 C 1.535179 2.166285 2.145762 0.000000 15 H 2.169390 2.481525 2.465826 1.097758 0.000000 16 H 2.169445 2.497633 3.059790 1.100232 1.761612 17 C 2.524411 3.474244 2.769523 1.533030 2.176757 18 C 2.939704 3.944898 3.329450 2.516192 3.475904 19 H 3.360467 4.195355 4.018850 2.787872 3.788268 20 H 3.936742 4.982715 4.147066 3.476892 4.323653 21 H 2.793904 3.781604 2.586678 2.161940 2.489174 22 H 3.483843 4.318011 3.772308 2.178387 2.522426 23 H 2.145816 2.489838 3.060237 2.782214 3.775617 24 H 2.822816 3.820355 2.665428 3.399173 4.237463 25 H 4.276087 5.001759 4.852847 4.499585 5.593903 26 H 4.702922 5.603734 4.901085 5.043916 6.060022 27 H 5.455625 6.010270 5.751912 6.280545 7.317623 28 C 2.993905 3.226165 2.648562 4.454928 5.026336 29 H 4.052792 4.159335 3.708132 5.535635 6.090977 30 H 3.184714 3.720001 2.626922 4.448883 5.031827 31 H 2.741260 2.739124 2.237405 4.215496 4.568790 32 H 3.401475 3.039828 4.130475 4.493416 5.230671 33 H 2.861018 2.186070 3.265862 4.213449 4.666107 34 H 4.880214 4.495524 4.943679 6.375840 6.904109 35 H 5.227110 4.637906 5.620246 6.552589 7.098819 36 H 5.660888 5.487085 6.179245 6.831192 7.670659 37 H 6.489455 6.274322 6.755798 7.851458 8.600151 38 H 5.476685 5.617488 5.448109 6.862869 7.636919 39 H 6.057877 6.277977 6.278560 7.247503 8.171407 16 17 18 19 20 16 H 0.000000 17 C 2.162944 0.000000 18 C 2.788242 1.532203 0.000000 19 H 2.607976 2.153817 1.101033 0.000000 20 H 3.794360 2.176725 1.098796 1.759002 0.000000 21 H 3.068095 1.100180 2.167165 3.065433 2.495790 22 H 2.492121 1.097705 2.170608 2.467285 2.513563 23 H 2.606287 3.358868 2.794047 2.640496 3.790915 24 H 4.053134 2.841266 2.151686 3.053879 2.457427 25 H 4.384319 4.082089 2.628925 2.343919 2.895435 26 H 5.283399 4.279871 2.852636 3.173336 2.642331 27 H 6.375618 6.044584 4.725355 4.808040 4.911222 28 C 5.066714 4.867144 4.630912 5.246091 5.289211 29 H 6.106190 5.945056 5.618672 6.203979 6.216647 30 H 5.194589 4.524998 4.251886 5.036732 4.726089 31 H 4.895044 4.858366 4.958312 5.585954 5.704997 32 H 4.299744 5.412835 4.981435 4.846739 5.941364 33 H 4.343019 5.322736 5.305988 5.463173 6.294941 34 H 6.625364 7.187177 6.864224 7.135223 7.664177 35 H 6.515933 7.550533 7.208163 7.220005 8.116126 36 H 6.686252 7.442061 6.619643 6.486379 7.343994 37 H 7.896499 8.459559 7.723065 7.788620 8.395996 38 H 7.191326 7.138012 6.366063 6.724055 6.854684 39 H 7.368650 7.402402 6.344297 6.471713 6.756291 21 22 23 24 25 21 H 0.000000 22 H 1.761541 0.000000 23 H 4.033726 4.181958 0.000000 24 H 2.694860 3.833445 3.040574 0.000000 25 H 4.683753 4.686335 2.692644 3.045775 0.000000 26 H 4.490740 4.963981 3.757423 2.396615 1.748232 27 H 6.329156 6.880535 4.016552 3.821436 2.623912 28 C 4.706950 5.962866 3.484214 2.944023 4.804826 29 H 5.760358 7.042101 4.328464 3.819957 5.462184 30 H 4.187716 5.610833 3.819218 2.281576 4.660856 31 H 4.642257 5.921382 3.790935 3.499221 5.539602 32 H 5.940545 6.277186 2.228082 4.631477 4.294389 33 H 5.601432 6.261334 2.960732 4.620431 5.351767 34 H 7.281337 8.228642 4.671527 5.546839 6.278682 35 H 7.878238 8.492773 4.593480 6.355764 6.406720 36 H 7.883176 8.348437 4.210918 5.860723 4.983137 37 H 8.709694 9.456599 5.471514 6.532311 6.263172 38 H 7.154791 8.195006 4.834458 4.720372 5.219474 39 H 7.615511 8.366592 4.801759 5.081102 4.530074 26 27 28 29 30 26 H 0.000000 27 H 2.474541 0.000000 28 C 4.592002 4.366804 0.000000 29 H 5.164492 4.490901 1.093687 0.000000 30 H 4.088773 4.304620 1.095325 1.760739 0.000000 31 H 5.442005 5.397876 1.095326 1.761519 1.774058 32 H 5.297039 4.468545 3.479473 3.880047 4.324143 33 H 5.992383 5.471569 2.727674 3.163998 3.713013 34 H 6.552207 5.257605 2.885793 2.358207 3.914928 35 H 7.113247 5.699076 4.132208 3.911623 5.192223 36 H 5.749415 3.823365 4.492352 4.302308 5.269892 37 H 6.644188 4.584938 4.555703 3.956278 5.361194 38 H 5.004151 3.325161 2.933643 2.233745 3.382848 39 H 4.551774 2.262347 4.145340 3.765793 4.490350 31 32 33 34 35 31 H 0.000000 32 H 3.706564 0.000000 33 H 2.460739 1.760288 0.000000 34 H 3.067624 3.065589 2.492784 0.000000 35 H 4.232048 2.451536 2.479811 1.756737 0.000000 36 H 5.116782 2.602397 3.788453 3.067423 2.482707 37 H 5.158990 3.785987 4.317694 2.485926 2.528307 38 H 3.844650 4.048159 4.213554 2.643819 3.803722 39 H 5.127388 4.144576 4.971606 3.815773 4.323230 36 37 38 39 36 H 0.000000 37 H 1.764890 0.000000 38 H 3.057833 2.450713 0.000000 39 H 2.481752 2.528153 1.756846 0.000000 Stoichiometry C15H24 Framework group C1[X(C15H24)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916483 0.988967 0.284586 2 6 0 3.600517 -0.038344 -0.633674 3 6 0 3.000968 -1.431473 -0.415861 4 6 0 1.479548 -1.412442 -0.622423 5 6 0 0.710693 -0.386382 0.267256 6 6 0 1.405741 0.976918 0.141028 7 6 0 0.738215 2.115406 -0.083405 8 6 0 -0.752277 2.231031 -0.221005 9 6 0 -1.503891 0.972170 0.235333 10 6 0 -0.772416 -0.304140 -0.243092 11 6 0 -1.603990 -1.565230 0.082322 12 1 0 -1.106694 -2.461126 -0.308457 13 1 0 -1.665198 -1.693967 1.171258 14 6 0 -3.035368 -1.487561 -0.467134 15 1 0 -3.585323 -2.400727 -0.204936 16 1 0 -3.008996 -1.442453 -1.566125 17 6 0 -3.758055 -0.248947 0.074844 18 6 0 -2.964012 1.018805 -0.256743 19 1 0 -2.959841 1.156019 -1.349185 20 1 0 -3.460147 1.905556 0.161436 21 1 0 -3.870609 -0.342292 1.165263 22 1 0 -4.772279 -0.179074 -0.339189 23 1 0 -0.712618 -0.230400 -1.341830 24 1 0 -1.518799 0.962312 1.336342 25 1 0 -1.003999 2.445562 -1.273581 26 1 0 -1.112531 3.104729 0.341980 27 1 0 1.305452 3.042371 -0.180342 28 6 0 0.773433 -0.838096 1.750435 29 1 0 1.789180 -0.766306 2.149504 30 1 0 0.134250 -0.212021 2.382267 31 1 0 0.453377 -1.879173 1.866470 32 1 0 1.280597 -1.168364 -1.675997 33 1 0 1.074154 -2.417501 -0.453029 34 1 0 3.244175 -1.782567 0.596656 35 1 0 3.451593 -2.155112 -1.107549 36 1 0 3.455778 0.260281 -1.681739 37 1 0 4.682734 -0.046716 -0.450817 38 1 0 3.197167 0.758775 1.324084 39 1 0 3.295051 1.998093 0.082706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1456710 0.4352667 0.3563795 Standard basis: 6-31G(d) (6D, 7F) There are 273 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 516 primitive gaussians, 273 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1085.4356247942 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.21D-03 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/556289/Gau-12048.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000100 -0.000188 -0.000118 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -586.062766432 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034460 0.000062095 0.000015255 2 6 -0.000016182 0.000011914 -0.000048356 3 6 0.000036998 -0.000000471 0.000023091 4 6 -0.000022527 -0.000028084 -0.000046670 5 6 -0.000054767 -0.000021788 -0.000120566 6 6 0.000060690 -0.000039608 0.000099040 7 6 -0.000002264 -0.000040482 -0.000029986 8 6 0.000013615 0.000110919 0.000003920 9 6 0.000034008 -0.000035719 0.000034629 10 6 0.000017481 -0.000083995 0.000030752 11 6 -0.000010192 -0.000042901 -0.000032201 12 1 0.000001917 0.000009941 -0.000015009 13 1 0.000011301 0.000011008 -0.000004723 14 6 -0.000033953 0.000005207 0.000016101 15 1 -0.000008446 0.000003165 -0.000004874 16 1 0.000000293 -0.000003006 -0.000007667 17 6 0.000035163 -0.000018008 -0.000010086 18 6 -0.000084440 0.000009041 0.000006915 19 1 0.000011867 0.000001144 -0.000000420 20 1 0.000007609 -0.000010583 0.000022838 21 1 -0.000011343 -0.000002274 0.000007065 22 1 0.000019932 -0.000009314 0.000006999 23 1 -0.000015165 0.000054815 0.000023041 24 1 0.000017326 -0.000018629 -0.000045615 25 1 -0.000032762 -0.000045724 -0.000005994 26 1 0.000050212 -0.000046789 -0.000017769 27 1 -0.000001532 0.000055225 0.000042250 28 6 -0.000059966 0.000207971 0.000040663 29 1 0.000045276 -0.000023567 -0.000007166 30 1 -0.000005365 -0.000027457 -0.000012808 31 1 -0.000011719 -0.000034696 -0.000010876 32 1 0.000004777 0.000005848 0.000013373 33 1 -0.000016386 0.000014124 0.000037290 34 1 -0.000005785 0.000001948 0.000034133 35 1 -0.000010948 -0.000027623 -0.000013025 36 1 0.000005143 0.000005024 -0.000005223 37 1 -0.000002233 0.000012661 0.000020453 38 1 -0.000003912 0.000006210 -0.000056259 39 1 0.000001820 -0.000027543 0.000017484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207971 RMS 0.000038290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110967 RMS 0.000019648 Search for a local minimum. Step number 5 out of a maximum of 234 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= -1.06D-05 DEPred=-1.05D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 1.0321D+00 7.5336D-02 Trust test= 1.01D+00 RLast= 2.51D-02 DXMaxT set to 6.14D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00257 0.00415 0.00448 0.00472 0.00508 Eigenvalues --- 0.00578 0.00586 0.00872 0.01226 0.01541 Eigenvalues --- 0.01699 0.01835 0.02311 0.02628 0.03073 Eigenvalues --- 0.03272 0.03586 0.03715 0.03762 0.04154 Eigenvalues --- 0.04309 0.04459 0.04643 0.04692 0.04741 Eigenvalues --- 0.04771 0.04799 0.04846 0.04977 0.05308 Eigenvalues --- 0.05331 0.05389 0.05466 0.05528 0.05555 Eigenvalues --- 0.05855 0.05957 0.06061 0.06835 0.06904 Eigenvalues --- 0.07946 0.07957 0.08003 0.08038 0.08167 Eigenvalues --- 0.08377 0.08492 0.08564 0.08654 0.08908 Eigenvalues --- 0.09365 0.09610 0.10405 0.10740 0.11304 Eigenvalues --- 0.12018 0.12047 0.13121 0.14237 0.15214 Eigenvalues --- 0.15537 0.15914 0.16000 0.16010 0.16286 Eigenvalues --- 0.17102 0.17369 0.19745 0.20289 0.22184 Eigenvalues --- 0.23480 0.26189 0.26612 0.27170 0.27248 Eigenvalues --- 0.27791 0.28025 0.28434 0.28468 0.28652 Eigenvalues --- 0.28683 0.28776 0.29020 0.30096 0.30355 Eigenvalues --- 0.31312 0.31777 0.31877 0.31888 0.31895 Eigenvalues --- 0.31922 0.31934 0.31949 0.31965 0.31967 Eigenvalues --- 0.31990 0.32000 0.32016 0.32046 0.32075 Eigenvalues --- 0.32079 0.32124 0.32157 0.32249 0.32270 Eigenvalues --- 0.32354 0.32823 0.33062 0.33353 0.33673 Eigenvalues --- 0.54084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.33375877D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30253 -0.24208 -0.08303 0.02257 Iteration 1 RMS(Cart)= 0.00096952 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90703 -0.00002 0.00005 -0.00013 -0.00007 2.90696 R2 2.86784 -0.00006 0.00003 -0.00025 -0.00022 2.86762 R3 2.08070 0.00001 0.00009 -0.00002 0.00006 2.08076 R4 2.07216 -0.00001 0.00022 -0.00023 -0.00001 2.07215 R5 2.89548 -0.00000 0.00003 -0.00004 -0.00001 2.89547 R6 2.07747 -0.00000 -0.00000 -0.00001 -0.00001 2.07746 R7 2.07414 -0.00000 0.00033 -0.00030 0.00003 2.07417 R8 2.90167 -0.00000 0.00009 -0.00009 0.00000 2.90167 R9 2.07664 -0.00001 0.00007 -0.00011 -0.00004 2.07661 R10 2.07453 -0.00001 0.00027 -0.00029 -0.00002 2.07451 R11 2.94910 0.00004 -0.00002 0.00021 0.00020 2.94930 R12 2.07799 0.00001 0.00011 -0.00008 0.00003 2.07802 R13 2.07284 -0.00000 0.00025 -0.00024 0.00001 2.07285 R14 2.90158 -0.00008 -0.00020 -0.00025 -0.00045 2.90113 R15 2.96803 -0.00008 0.00012 -0.00037 -0.00025 2.96778 R16 2.93231 -0.00011 0.00007 -0.00046 -0.00040 2.93191 R17 2.52977 0.00001 0.00015 -0.00012 0.00003 2.52980 R18 2.83703 -0.00000 0.00005 -0.00005 0.00001 2.83703 R19 2.06181 -0.00002 0.00010 -0.00015 -0.00005 2.06176 R20 2.90176 -0.00003 -0.00001 -0.00004 -0.00005 2.90171 R21 2.08496 -0.00003 0.00008 -0.00017 -0.00009 2.08488 R22 2.07877 0.00001 0.00028 -0.00021 0.00007 2.07884 R23 2.92323 -0.00002 0.00001 -0.00009 -0.00008 2.92315 R24 2.91304 -0.00003 0.00007 -0.00017 -0.00010 2.91294 R25 2.08088 0.00005 0.00005 0.00012 0.00017 2.08105 R26 2.92008 -0.00003 0.00003 -0.00010 -0.00007 2.92001 R27 2.08405 0.00006 0.00007 0.00012 0.00019 2.08424 R28 2.07237 -0.00002 0.00029 -0.00032 -0.00003 2.07234 R29 2.07535 0.00000 0.00002 -0.00004 -0.00002 2.07533 R30 2.90107 -0.00002 0.00002 -0.00013 -0.00011 2.90096 R31 2.07446 -0.00001 0.00025 -0.00025 -0.00001 2.07446 R32 2.07914 -0.00001 0.00008 -0.00009 -0.00001 2.07913 R33 2.89701 -0.00002 0.00001 -0.00012 -0.00011 2.89690 R34 2.89544 0.00002 0.00014 -0.00008 0.00006 2.89550 R35 2.07904 -0.00001 0.00006 -0.00008 -0.00003 2.07901 R36 2.07436 -0.00000 0.00032 -0.00029 0.00003 2.07439 R37 2.08065 -0.00000 0.00005 -0.00006 -0.00001 2.08064 R38 2.07642 -0.00003 0.00023 -0.00029 -0.00006 2.07636 R39 2.06677 0.00000 0.00007 -0.00006 0.00001 2.06678 R40 2.06986 0.00001 0.00008 -0.00005 0.00004 2.06990 R41 2.06987 -0.00001 0.00016 -0.00021 -0.00006 2.06981 A1 1.96155 -0.00000 0.00009 -0.00003 0.00006 1.96161 A2 1.88659 0.00005 -0.00011 0.00053 0.00042 1.88702 A3 1.92961 -0.00002 -0.00005 -0.00014 -0.00019 1.92942 A4 1.91922 -0.00003 -0.00011 -0.00019 -0.00030 1.91892 A5 1.91088 0.00002 0.00032 -0.00008 0.00023 1.91112 A6 1.85272 -0.00002 -0.00016 -0.00009 -0.00025 1.85246 A7 1.92659 0.00001 0.00021 -0.00011 0.00010 1.92670 A8 1.90618 -0.00001 -0.00025 0.00009 -0.00016 1.90601 A9 1.92206 0.00002 0.00025 0.00001 0.00026 1.92232 A10 1.90814 0.00000 -0.00032 0.00015 -0.00017 1.90798 A11 1.93392 -0.00002 0.00009 -0.00008 0.00001 1.93393 A12 1.86577 0.00000 0.00001 -0.00007 -0.00006 1.86571 A13 1.93619 -0.00004 -0.00001 -0.00027 -0.00028 1.93590 A14 1.91226 0.00002 -0.00020 0.00037 0.00017 1.91243 A15 1.92746 -0.00000 0.00002 -0.00016 -0.00014 1.92732 A16 1.92538 0.00002 -0.00002 0.00027 0.00024 1.92562 A17 1.90724 0.00003 0.00029 -0.00003 0.00026 1.90750 A18 1.85364 -0.00002 -0.00008 -0.00016 -0.00025 1.85339 A19 2.00381 0.00002 -0.00002 0.00021 0.00019 2.00400 A20 1.88695 -0.00000 -0.00014 -0.00004 -0.00018 1.88676 A21 1.91141 -0.00002 0.00006 -0.00010 -0.00004 1.91137 A22 1.88719 -0.00001 -0.00009 -0.00003 -0.00012 1.88707 A23 1.90955 0.00002 0.00024 0.00015 0.00039 1.90994 A24 1.85926 -0.00001 -0.00007 -0.00022 -0.00029 1.85897 A25 1.89008 -0.00003 -0.00025 0.00013 -0.00012 1.88996 A26 1.89063 0.00001 -0.00003 0.00013 0.00010 1.89073 A27 1.91091 0.00004 -0.00018 0.00042 0.00025 1.91116 A28 1.93290 0.00003 0.00007 -0.00004 0.00003 1.93293 A29 1.89520 0.00002 0.00015 -0.00000 0.00014 1.89534 A30 1.94336 -0.00006 0.00022 -0.00062 -0.00039 1.94297 A31 2.03744 0.00003 0.00003 0.00006 0.00009 2.03754 A32 2.10075 -0.00002 -0.00002 0.00004 0.00001 2.10076 A33 2.14499 -0.00002 -0.00001 -0.00010 -0.00011 2.14488 A34 2.18452 -0.00000 0.00011 -0.00001 0.00011 2.18463 A35 2.06939 0.00002 -0.00002 0.00008 0.00006 2.06945 A36 2.02927 -0.00002 -0.00010 -0.00007 -0.00017 2.02910 A37 1.97749 -0.00001 0.00016 0.00000 0.00016 1.97765 A38 1.90596 -0.00003 -0.00007 -0.00015 -0.00022 1.90574 A39 1.91708 0.00001 -0.00015 -0.00004 -0.00019 1.91689 A40 1.90842 0.00004 0.00009 0.00042 0.00051 1.90893 A41 1.91637 -0.00003 -0.00023 -0.00030 -0.00053 1.91584 A42 1.83288 0.00002 0.00020 0.00008 0.00029 1.83317 A43 1.93161 -0.00000 0.00028 0.00004 0.00032 1.93194 A44 1.92193 -0.00002 0.00011 -0.00033 -0.00022 1.92172 A45 1.88716 0.00000 -0.00024 0.00015 -0.00009 1.88706 A46 1.95425 0.00001 0.00015 -0.00023 -0.00008 1.95417 A47 1.88415 0.00001 -0.00006 0.00021 0.00015 1.88430 A48 1.88244 0.00000 -0.00027 0.00018 -0.00008 1.88235 A49 1.97059 -0.00000 0.00035 -0.00045 -0.00011 1.97048 A50 1.97905 -0.00000 0.00037 -0.00024 0.00013 1.97918 A51 1.85046 0.00001 -0.00008 0.00039 0.00031 1.85077 A52 1.93237 -0.00001 0.00017 -0.00050 -0.00033 1.93204 A53 1.85313 -0.00000 -0.00048 0.00050 0.00003 1.85316 A54 1.86874 0.00000 -0.00046 0.00046 0.00000 1.86875 A55 1.92585 0.00000 0.00021 -0.00009 0.00012 1.92596 A56 1.91184 0.00001 -0.00014 0.00033 0.00020 1.91203 A57 1.96612 -0.00000 0.00001 -0.00024 -0.00023 1.96588 A58 1.85754 0.00000 0.00015 -0.00003 0.00012 1.85766 A59 1.91410 -0.00001 -0.00002 -0.00004 -0.00007 1.91403 A60 1.88478 -0.00001 -0.00021 0.00010 -0.00011 1.88467 A61 1.91722 -0.00000 0.00007 -0.00002 0.00005 1.91727 A62 1.91477 0.00001 -0.00004 0.00015 0.00011 1.91488 A63 1.93251 -0.00000 0.00010 -0.00027 -0.00017 1.93234 A64 1.85948 0.00000 0.00004 0.00001 0.00005 1.85953 A65 1.92995 -0.00001 -0.00005 -0.00001 -0.00007 1.92989 A66 1.90849 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D37 -1.24172 0.00000 0.00098 -0.00070 0.00028 -1.24144 D38 0.85559 0.00003 0.00091 -0.00060 0.00031 0.85590 D39 2.97787 -0.00002 0.00105 -0.00101 0.00004 2.97791 D40 3.02316 0.00001 0.00099 -0.00051 0.00048 3.02364 D41 -1.16272 0.00003 0.00091 -0.00040 0.00051 -1.16221 D42 0.95956 -0.00002 0.00106 -0.00082 0.00024 0.95981 D43 -0.82960 -0.00000 -0.00060 0.00065 0.00005 -0.82955 D44 2.31285 0.00001 -0.00001 0.00111 0.00109 2.31394 D45 -2.90029 -0.00001 -0.00045 0.00043 -0.00002 -2.90030 D46 0.24216 -0.00000 0.00014 0.00089 0.00102 0.24318 D47 1.24397 0.00003 -0.00087 0.00123 0.00036 1.24433 D48 -1.89677 0.00004 -0.00029 0.00168 0.00140 -1.89537 D49 -2.81918 0.00000 0.00069 -0.00156 -0.00087 -2.82005 D50 1.24821 0.00002 -0.00015 -0.00027 -0.00043 1.24778 D51 -0.79720 0.00001 0.00025 -0.00095 -0.00070 -0.79790 D52 -0.74882 -0.00001 0.00041 -0.00134 -0.00093 -0.74976 D53 -2.96462 0.00000 -0.00044 -0.00006 -0.00049 -2.96511 D54 1.27315 -0.00000 -0.00003 -0.00074 -0.00077 1.27239 D55 1.36181 -0.00001 0.00079 -0.00179 -0.00099 1.36082 D56 -0.85399 0.00000 -0.00005 -0.00050 -0.00056 -0.85454 D57 -2.89940 -0.00000 0.00035 -0.00118 -0.00083 -2.90023 D58 1.18632 -0.00001 -0.00103 -0.00025 -0.00127 1.18505 D59 -3.01172 -0.00001 -0.00114 -0.00019 -0.00133 -3.01305 D60 -0.90379 0.00000 -0.00089 -0.00018 -0.00108 -0.90487 D61 -0.87408 -0.00000 -0.00071 -0.00064 -0.00135 -0.87543 D62 1.21106 -0.00000 -0.00082 -0.00059 -0.00140 1.20966 D63 -2.96419 0.00001 -0.00058 -0.00058 -0.00115 -2.96534 D64 -3.00665 -0.00001 -0.00104 -0.00020 -0.00124 -3.00789 D65 -0.92151 -0.00001 -0.00115 -0.00014 -0.00129 -0.92280 D66 1.18642 -0.00000 -0.00091 -0.00013 -0.00104 1.18538 D67 -3.12394 0.00002 0.00048 0.00103 0.00151 -3.12243 D68 0.02160 0.00003 0.00127 0.00077 0.00204 0.02364 D69 0.01677 0.00001 -0.00013 0.00056 0.00043 0.01721 D70 -3.12088 0.00002 0.00066 0.00030 0.00096 -3.11991 D71 0.23162 -0.00000 -0.00052 -0.00137 -0.00189 0.22973 D72 -1.90007 -0.00003 -0.00069 -0.00179 -0.00249 -1.90255 D73 2.38179 -0.00004 -0.00082 -0.00179 -0.00260 2.37919 D74 -2.91384 -0.00001 -0.00129 -0.00111 -0.00240 -2.91624 D75 1.23766 -0.00003 -0.00146 -0.00154 -0.00300 1.23466 D76 -0.76366 -0.00004 -0.00159 -0.00153 -0.00312 -0.76678 D77 -0.72301 -0.00000 0.00109 0.00065 0.00173 -0.72127 D78 -2.89313 -0.00000 0.00062 0.00114 0.00176 -2.89137 D79 1.33730 0.00001 0.00102 0.00102 0.00204 1.33934 D80 1.40731 -0.00002 0.00117 0.00076 0.00193 1.40923 D81 -0.76282 -0.00001 0.00070 0.00125 0.00196 -0.76086 D82 -2.81557 -0.00001 0.00111 0.00113 0.00224 -2.81334 D83 -2.87357 0.00001 0.00134 0.00092 0.00226 -2.87131 D84 1.23949 0.00001 0.00087 0.00142 0.00229 1.24178 D85 -0.81326 0.00002 0.00127 0.00130 0.00257 -0.81069 D86 1.00760 0.00001 -0.00104 0.00061 -0.00043 1.00717 D87 -3.03529 -0.00000 -0.00011 -0.00051 -0.00062 -3.03590 D88 -1.01278 0.00000 -0.00084 0.00007 -0.00076 -1.01354 D89 -3.12404 -0.00001 -0.00058 0.00005 -0.00053 -3.12457 D90 -0.88373 -0.00002 0.00034 -0.00106 -0.00072 -0.88445 D91 1.13877 -0.00002 -0.00038 -0.00049 -0.00087 1.13791 D92 -1.05454 0.00001 -0.00087 0.00027 -0.00059 -1.05513 D93 1.18576 -0.00001 0.00006 -0.00084 -0.00078 1.18498 D94 -3.07492 -0.00001 -0.00066 -0.00026 -0.00092 -3.07585 D95 3.07196 0.00001 0.00020 0.00060 0.00079 3.07275 D96 0.96394 0.00001 0.00048 0.00032 0.00080 0.96474 D97 -1.04964 -0.00000 0.00036 0.00024 0.00060 -1.04904 D98 0.91495 0.00001 -0.00035 0.00094 0.00059 0.91554 D99 -1.19307 0.00001 -0.00007 0.00067 0.00060 -1.19246 D100 3.07654 0.00001 -0.00019 0.00059 0.00040 3.07694 D101 -1.15556 -0.00000 -0.00019 0.00070 0.00051 -1.15504 D102 3.01961 -0.00000 0.00009 0.00043 0.00052 3.02013 D103 1.00603 -0.00001 -0.00003 0.00035 0.00032 1.00635 D104 -0.96049 -0.00001 0.00071 -0.00048 0.00023 -0.96026 D105 1.07894 -0.00000 0.00093 -0.00038 0.00056 1.07950 D106 -3.10613 -0.00001 0.00058 -0.00018 0.00040 -3.10573 D107 3.08699 -0.00000 -0.00021 0.00076 0.00055 3.08754 D108 -1.15677 0.00001 0.00001 0.00086 0.00088 -1.15589 D109 0.94134 0.00001 -0.00034 0.00106 0.00072 0.94206 D110 1.07421 0.00000 0.00053 0.00016 0.00069 1.07489 D111 3.11364 0.00001 0.00075 0.00026 0.00101 3.11465 D112 -1.07144 0.00001 0.00040 0.00046 0.00086 -1.07058 D113 -3.13504 -0.00000 0.00013 -0.00069 -0.00056 -3.13560 D114 1.10967 -0.00001 0.00006 -0.00078 -0.00072 1.10896 D115 -0.99841 -0.00001 0.00017 -0.00090 -0.00072 -0.99913 D116 0.99595 0.00000 -0.00013 -0.00037 -0.00050 0.99545 D117 -1.04252 -0.00000 -0.00019 -0.00046 -0.00065 -1.04318 D118 3.13258 -0.00001 -0.00008 -0.00058 -0.00066 3.13192 D119 -1.02142 0.00001 -0.00018 -0.00036 -0.00054 -1.02196 D120 -3.05989 0.00000 -0.00025 -0.00045 -0.00069 -3.06058 D121 1.11521 -0.00000 -0.00013 -0.00057 -0.00070 1.11451 D122 0.98213 0.00001 -0.00003 0.00057 0.00054 0.98268 D123 -1.12529 0.00001 0.00018 0.00057 0.00075 -1.12454 D124 3.11512 0.00002 0.00029 0.00045 0.00074 3.11586 D125 3.11132 0.00000 0.00009 0.00035 0.00045 3.11177 D126 1.00390 0.00000 0.00030 0.00035 0.00065 1.00455 D127 -1.03888 0.00001 0.00041 0.00023 0.00064 -1.03824 D128 -1.12968 0.00000 0.00004 0.00046 0.00050 -1.12918 D129 3.04609 0.00000 0.00025 0.00045 0.00070 3.04679 D130 1.00331 0.00000 0.00036 0.00033 0.00069 1.00400 D131 -0.95651 -0.00001 0.00019 -0.00062 -0.00043 -0.95694 D132 1.14978 -0.00000 -0.00003 -0.00033 -0.00036 1.14942 D133 -3.10599 0.00000 -0.00008 -0.00016 -0.00024 -3.10623 D134 1.14606 -0.00001 -0.00004 -0.00056 -0.00060 1.14545 D135 -3.03083 -0.00000 -0.00026 -0.00027 -0.00053 -3.03137 D136 -1.00343 0.00000 -0.00031 -0.00010 -0.00041 -1.00384 D137 -3.09521 -0.00000 0.00003 -0.00046 -0.00043 -3.09564 D138 -0.98892 0.00001 -0.00019 -0.00017 -0.00036 -0.98928 D139 1.03849 0.00001 -0.00024 0.00000 -0.00024 1.03825 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006736 0.001800 NO RMS Displacement 0.000970 0.001200 YES Predicted change in Energy=-6.634400D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011013 0.005385 0.012733 2 6 0 0.005244 -0.021434 1.550708 3 6 0 1.446565 0.005110 2.069924 4 6 0 2.206296 1.219427 1.516755 5 6 0 2.227570 1.325294 -0.040206 6 6 0 0.789908 1.163134 -0.553734 7 6 0 0.243738 1.985603 -1.457832 8 6 0 0.942584 3.146324 -2.104532 9 6 0 2.462297 3.139645 -1.884890 10 6 0 2.802740 2.733241 -0.431715 11 6 0 4.318691 2.872131 -0.166674 12 1 0 4.546114 2.635679 0.879739 13 1 0 4.866859 2.141608 -0.776531 14 6 0 4.852547 4.270334 -0.508177 15 1 0 5.931139 4.316389 -0.309220 16 1 0 4.380935 5.017905 0.146971 17 6 0 4.559254 4.620229 -1.971584 18 6 0 3.057074 4.513025 -2.253910 19 1 0 2.533371 5.287806 -1.672778 20 1 0 2.846547 4.727984 -3.310676 21 1 0 5.110679 3.930224 -2.627473 22 1 0 4.917767 5.630334 -2.208534 23 1 0 2.292096 3.462762 0.219059 24 1 0 2.902575 2.388810 -2.559530 25 1 0 0.520391 4.087555 -1.713326 26 1 0 0.722452 3.161066 -3.182255 27 1 0 -0.791572 1.817299 -1.758117 28 6 0 3.094209 0.179188 -0.625471 29 1 0 2.626533 -0.797347 -0.471131 30 1 0 3.235590 0.301200 -1.704779 31 1 0 4.082060 0.142154 -0.153822 32 1 0 1.733347 2.128801 1.914963 33 1 0 3.235493 1.211620 1.896086 34 1 0 1.957042 -0.925954 1.786908 35 1 0 1.458001 0.039163 3.167121 36 1 0 -0.535421 0.855915 1.933453 37 1 0 -0.525496 -0.908854 1.918857 38 1 0 0.400121 -0.949212 -0.350745 39 1 0 -1.040873 0.055498 -0.360453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538295 0.000000 3 C 2.521223 1.532219 0.000000 4 C 2.941503 2.526958 1.535497 0.000000 5 C 2.599272 3.046870 2.608736 1.560701 0.000000 6 C 1.517479 2.539208 2.942074 2.509233 1.535214 7 C 2.479662 3.624416 4.220688 3.645111 2.526117 8 C 3.906105 4.926873 5.248553 4.292275 3.037891 9 C 4.420613 5.275686 5.147580 3.914584 2.598043 10 C 3.944101 4.398206 3.942094 2.538487 1.570482 11 C 5.195840 5.470644 4.633712 3.166635 2.604129 12 H 5.332687 5.303767 4.235993 2.808257 2.817632 13 H 5.383309 5.807761 4.936126 3.631553 2.859089 14 C 6.489634 6.793719 6.036510 4.517856 3.972752 15 H 7.348304 7.575769 6.660244 5.176854 4.768169 16 H 6.665776 6.819977 6.118528 4.586262 4.278713 17 C 6.791291 7.395308 6.879095 5.410211 4.474770 18 C 5.905052 6.659587 6.450626 5.078339 3.968651 19 H 6.100722 6.705991 6.564742 5.179943 4.296546 20 H 6.443107 7.366344 7.294953 6.001998 4.759979 21 H 6.971856 7.690141 7.134269 5.740948 4.668182 22 H 7.801727 8.378977 7.873855 6.378554 5.520161 23 H 4.159367 4.375225 4.011979 2.593054 2.154101 24 H 4.559193 5.576545 5.406832 4.297483 2.816681 25 H 4.463831 5.272863 5.642441 4.637010 3.652927 26 H 4.550192 5.748359 6.170072 5.296457 3.938009 27 H 2.651078 3.868356 4.790322 4.479895 3.508348 28 C 3.174888 3.783875 3.163888 2.541578 1.551501 29 H 2.799134 3.400151 2.914313 2.862808 2.202379 30 H 3.684804 4.597545 4.187679 3.504406 2.199016 31 H 4.098743 4.421833 3.451038 2.733100 2.202694 32 H 3.342180 2.782541 2.148563 1.099642 2.170845 33 H 3.942311 3.474797 2.164751 1.096904 2.185876 34 H 2.808617 2.164131 1.098893 2.176642 2.911984 35 H 3.479842 2.174158 1.097785 2.162562 3.540242 36 H 2.165080 1.099343 2.161195 2.796925 3.427793 37 H 2.175738 1.097604 2.178802 3.486253 4.050768 38 H 1.101091 2.152260 2.804534 3.384202 2.934175 39 H 1.096537 2.180096 3.478020 3.927181 3.521031 6 7 8 9 10 6 C 0.000000 7 C 1.338712 0.000000 8 C 2.522167 1.501293 0.000000 9 C 2.911264 2.536966 1.535518 0.000000 10 C 2.555703 2.856636 2.535574 1.546862 0.000000 11 C 3.939898 4.365578 3.902381 2.543625 1.545201 12 H 4.281626 4.939360 4.706598 3.498493 2.183755 13 H 4.198640 4.675656 4.262978 2.829568 2.174745 14 C 5.114861 5.230962 4.370304 2.981122 2.563242 15 H 6.036146 6.252872 5.429354 3.987521 3.508311 16 H 5.314670 5.374630 4.516009 3.367119 2.836418 17 C 5.307521 5.082212 3.907733 2.568438 3.002876 18 C 4.387757 3.864772 2.522153 1.541463 2.559826 19 H 4.615717 4.024073 2.702399 2.159778 2.852823 20 H 4.953650 4.210498 2.753454 2.168717 3.502760 21 H 5.534098 5.369984 4.273288 2.861882 3.403043 22 H 6.303448 5.974460 4.688625 3.512493 4.002945 23 H 2.853431 3.031457 2.705623 2.135410 1.102935 24 H 3.160516 2.906154 2.149981 1.101243 2.157822 25 H 3.157456 2.135419 1.103270 2.167710 2.947170 26 H 3.302333 2.141148 1.100074 2.170409 3.475069 27 H 2.092737 1.091038 2.212150 3.514589 3.939209 28 C 2.506611 3.475794 3.952342 3.278682 2.577922 29 H 2.687657 3.794220 4.588707 4.186359 3.535203 30 H 2.837110 3.442292 3.675923 2.947404 2.779006 31 H 3.469956 4.453254 4.763048 3.821673 2.903036 32 H 2.813727 3.689877 4.221019 3.999007 2.648744 33 H 3.461915 4.560528 5.000546 4.314034 2.814474 34 H 3.347402 4.684114 5.723276 5.501499 4.362019 35 H 3.943909 5.162679 6.140882 6.012022 4.692334 36 H 2.834957 3.658429 4.871940 5.364838 4.501299 37 H 3.483839 4.513495 5.898084 6.307595 5.465090 38 H 2.157578 3.140579 4.488145 4.829588 4.397680 39 H 2.148482 2.565106 4.065602 4.909997 4.684949 11 12 13 14 15 11 C 0.000000 12 H 1.096636 0.000000 13 H 1.098216 1.757901 0.000000 14 C 1.535121 2.166174 2.145622 0.000000 15 H 2.169375 2.481271 2.465917 1.097755 0.000000 16 H 2.169468 2.497846 3.059749 1.100226 1.761638 17 C 2.524167 3.473998 2.768815 1.532974 2.176659 18 C 2.939517 3.944797 3.328902 2.515990 3.475734 19 H 3.360239 4.195266 4.018332 2.787494 3.787845 20 H 3.936514 4.982554 4.146431 3.476706 4.323523 21 H 2.793266 3.780888 2.585456 2.161879 2.489291 22 H 3.483643 4.317814 3.771529 2.178318 2.522056 23 H 2.145862 2.490213 3.060401 2.781538 3.774969 24 H 2.822188 3.819783 2.664321 3.398614 4.236940 25 H 4.277438 5.003836 4.853461 4.500374 5.594647 26 H 4.702143 5.603233 4.899277 5.043695 6.059664 27 H 5.455287 6.009902 5.752089 6.279794 7.317076 28 C 2.993625 3.226148 2.648811 4.454546 5.026392 29 H 4.052304 4.158763 3.708071 5.535151 6.090725 30 H 3.185680 3.721155 2.628647 4.449767 5.033419 31 H 2.740243 2.738843 2.236401 4.214390 4.568094 32 H 3.401434 3.039781 4.130763 4.493014 5.230104 33 H 2.861048 2.186008 3.266361 4.213202 4.665777 34 H 4.880504 4.495718 4.944511 6.375953 6.904300 35 H 5.227183 4.637936 5.620763 6.552370 7.098491 36 H 5.660217 5.486334 6.179130 6.830081 7.669476 37 H 6.489333 6.274130 6.756326 7.850976 8.599746 38 H 5.476471 5.617365 5.448505 6.862400 7.636782 39 H 6.057714 6.277725 6.279035 7.247004 8.171093 16 17 18 19 20 16 H 0.000000 17 C 2.162919 0.000000 18 C 2.787783 1.532235 0.000000 19 H 2.607263 2.153868 1.101030 0.000000 20 H 3.793905 2.176727 1.098765 1.759031 0.000000 21 H 3.068079 1.100166 2.167141 3.065451 2.495893 22 H 2.492320 1.097719 2.170856 2.467733 2.513743 23 H 2.605171 3.358371 2.793532 2.639706 3.790414 24 H 4.052510 2.840686 2.151642 3.053985 2.457456 25 H 4.385208 4.082016 2.628311 2.344000 2.893558 26 H 5.283568 4.279711 2.853083 3.175055 2.642632 27 H 6.374015 6.044280 4.724916 4.806969 4.911052 28 C 5.066113 4.866335 4.629830 5.244937 5.288024 29 H 6.105500 5.944485 5.618160 6.203364 6.216165 30 H 5.195006 4.525183 4.251221 5.035909 4.725111 31 H 4.894154 4.856453 4.956357 5.584210 5.702811 32 H 4.299120 5.412782 4.981594 4.846776 5.941571 33 H 4.342724 5.322578 5.305994 5.463063 6.294955 34 H 6.625263 7.187345 6.864458 7.135293 7.664437 35 H 6.515575 7.550511 7.208331 7.220062 8.116338 36 H 6.684626 7.441444 6.619251 6.485680 7.343808 37 H 7.895513 8.459373 7.722925 7.788139 8.395989 38 H 7.190346 7.137519 6.365333 6.723014 6.853958 39 H 7.367425 7.402292 6.344123 6.471048 6.756328 21 22 23 24 25 21 H 0.000000 22 H 1.761561 0.000000 23 H 4.033073 4.181594 0.000000 24 H 2.693752 3.832972 3.040825 0.000000 25 H 4.683072 4.686397 2.695073 3.045750 0.000000 26 H 4.489535 4.964483 3.758157 2.395225 1.748417 27 H 6.329044 6.880310 4.015692 3.823037 2.622464 28 C 4.705787 5.962083 3.484031 2.942743 4.804508 29 H 5.759403 7.041549 4.328595 3.819582 5.462706 30 H 4.187737 5.610985 3.819267 2.280266 4.659277 31 H 4.639664 5.919490 3.790705 3.496582 5.539290 32 H 5.940136 6.277299 2.228842 4.632039 4.297960 33 H 5.600867 6.261228 2.961428 4.620511 5.354497 34 H 7.281116 8.228874 4.672391 5.547362 6.280994 35 H 7.877799 8.492869 4.594323 6.356270 6.409941 36 H 7.882377 8.347957 4.210658 5.861440 4.985703 37 H 8.709321 9.456503 5.471669 6.533163 6.265041 38 H 7.154142 8.194567 4.834227 4.720529 5.219206 39 H 7.615410 8.366576 4.801454 5.082427 4.530485 26 27 28 29 30 26 H 0.000000 27 H 2.475106 0.000000 28 C 4.588461 4.366416 0.000000 29 H 5.161856 4.491787 1.093693 0.000000 30 H 4.083826 4.303421 1.095345 1.760580 0.000000 31 H 5.438034 5.397422 1.095297 1.761223 1.774056 32 H 5.298030 4.468084 3.479474 3.879893 4.324279 33 H 5.992100 5.471498 2.728392 3.163937 3.714174 34 H 6.551377 5.258092 2.886878 2.358707 3.915670 35 H 7.113500 5.699150 4.132861 3.911789 5.192676 36 H 5.750342 3.823292 4.492245 4.302703 5.269247 37 H 6.644018 4.585068 4.556283 3.957242 5.361039 38 H 5.001573 3.324817 2.933747 2.234830 3.381837 39 H 4.551531 2.262644 4.145412 3.766891 4.489512 31 32 33 34 35 31 H 0.000000 32 H 3.707167 0.000000 33 H 2.462225 1.760119 0.000000 34 H 3.069689 3.065611 2.493106 0.000000 35 H 4.233787 2.451592 2.479851 1.756554 0.000000 36 H 5.117353 2.601517 3.787837 3.067394 2.482489 37 H 5.160445 3.785465 4.317634 2.486102 2.528075 38 H 3.845327 4.047850 4.213879 2.644638 3.804126 39 H 5.127831 4.143960 4.971508 3.816007 4.323010 36 37 38 39 36 H 0.000000 37 H 1.764858 0.000000 38 H 3.057987 2.451426 0.000000 39 H 2.481563 2.528012 1.756702 0.000000 Stoichiometry C15H24 Framework group C1[X(C15H24)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916305 0.989207 0.283592 2 6 0 3.600504 -0.038766 -0.633738 3 6 0 3.001210 -1.431839 -0.414902 4 6 0 1.479797 -1.412801 -0.621527 5 6 0 0.710713 -0.386044 0.267331 6 6 0 1.405683 0.976927 0.140023 7 6 0 0.737945 2.115342 -0.084225 8 6 0 -0.752703 2.231147 -0.220018 9 6 0 -1.504012 0.971823 0.235454 10 6 0 -0.772265 -0.304247 -0.243060 11 6 0 -1.603777 -1.565249 0.082679 12 1 0 -1.106375 -2.461328 -0.307507 13 1 0 -1.665675 -1.693493 1.171624 14 6 0 -3.034811 -1.487761 -0.467532 15 1 0 -3.584823 -2.400999 -0.205711 16 1 0 -3.007959 -1.442428 -1.566496 17 6 0 -3.757807 -0.249383 0.074415 18 6 0 -2.963850 1.018425 -0.257302 19 1 0 -2.959350 1.155358 -1.349774 20 1 0 -3.460175 1.905178 0.160569 21 1 0 -3.870172 -0.342668 1.164845 22 1 0 -4.772116 -0.179919 -0.339517 23 1 0 -0.712764 -0.230586 -1.341922 24 1 0 -1.519547 0.961702 1.336541 25 1 0 -1.005312 2.447648 -1.271930 26 1 0 -1.112234 3.103758 0.345182 27 1 0 1.305090 3.042147 -0.182927 28 6 0 0.772821 -0.836418 1.750726 29 1 0 1.788552 -0.765697 2.150042 30 1 0 0.134515 -0.208968 2.382115 31 1 0 0.451639 -1.876989 1.867902 32 1 0 1.281095 -1.169271 -1.675293 33 1 0 1.074417 -2.417859 -0.452047 34 1 0 3.244614 -1.782411 0.597728 35 1 0 3.452062 -2.155793 -1.106100 36 1 0 3.455488 0.258966 -1.682013 37 1 0 4.682792 -0.046868 -0.451194 38 1 0 3.196663 0.760243 1.323485 39 1 0 3.295045 1.998099 0.080892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1457308 0.4353055 0.3564056 Standard basis: 6-31G(d) (6D, 7F) There are 273 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 516 primitive gaussians, 273 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1085.4717188650 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.21D-03 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/556289/Gau-12048.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000147 0.000024 -0.000030 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -586.062767246 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015106 0.000017433 0.000050827 2 6 -0.000012833 -0.000022341 -0.000022248 3 6 0.000007066 -0.000002530 -0.000001070 4 6 0.000002294 0.000003760 -0.000005779 5 6 0.000017618 -0.000015493 -0.000019363 6 6 -0.000001818 -0.000022536 -0.000032201 7 6 -0.000000017 -0.000015064 0.000009691 8 6 -0.000019844 0.000039390 -0.000009135 9 6 0.000008366 -0.000018141 0.000009242 10 6 0.000005859 -0.000026921 0.000026096 11 6 -0.000006964 -0.000010869 0.000019932 12 1 -0.000000875 -0.000006003 -0.000007830 13 1 0.000000454 -0.000002339 0.000002828 14 6 0.000015608 0.000006887 0.000003946 15 1 -0.000004878 0.000000954 0.000004414 16 1 0.000002995 -0.000003748 -0.000003352 17 6 0.000012838 0.000022183 -0.000010768 18 6 -0.000004307 0.000018661 -0.000010908 19 1 0.000006238 -0.000007417 -0.000002718 20 1 -0.000001809 -0.000002612 0.000004350 21 1 -0.000002492 -0.000000659 0.000000822 22 1 -0.000003214 -0.000012300 -0.000001705 23 1 0.000003262 -0.000004309 -0.000002902 24 1 0.000000874 0.000016552 0.000008861 25 1 -0.000008830 -0.000011788 -0.000015342 26 1 0.000007201 -0.000014521 0.000008024 27 1 -0.000003335 0.000012845 0.000001644 28 6 -0.000014408 0.000057136 0.000016256 29 1 0.000002308 -0.000018709 0.000004263 30 1 -0.000000644 -0.000006974 0.000005256 31 1 0.000007271 -0.000009950 0.000000086 32 1 0.000002187 0.000005698 -0.000000158 33 1 -0.000003040 0.000001563 -0.000007465 34 1 0.000000663 -0.000001387 -0.000001164 35 1 0.000003297 0.000006294 -0.000007461 36 1 -0.000003487 0.000005619 -0.000001551 37 1 0.000001169 0.000012300 -0.000001476 38 1 0.000000452 0.000010592 -0.000011802 39 1 -0.000000120 -0.000001254 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057136 RMS 0.000013110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027877 RMS 0.000006085 Search for a local minimum. Step number 6 out of a maximum of 234 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 6 DE= -8.13D-07 DEPred=-6.63D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.20D-02 DXMaxT set to 6.14D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00254 0.00329 0.00431 0.00468 0.00509 Eigenvalues --- 0.00574 0.00585 0.00861 0.01270 0.01512 Eigenvalues --- 0.01706 0.01837 0.02337 0.02607 0.03112 Eigenvalues --- 0.03264 0.03589 0.03720 0.03809 0.04157 Eigenvalues --- 0.04312 0.04468 0.04621 0.04725 0.04742 Eigenvalues --- 0.04776 0.04799 0.04849 0.05023 0.05274 Eigenvalues --- 0.05335 0.05389 0.05481 0.05530 0.05563 Eigenvalues --- 0.05859 0.05969 0.06038 0.06841 0.06900 Eigenvalues --- 0.07948 0.07969 0.08007 0.08082 0.08194 Eigenvalues --- 0.08376 0.08486 0.08559 0.08711 0.08892 Eigenvalues --- 0.09343 0.09596 0.10393 0.10634 0.11351 Eigenvalues --- 0.12004 0.12044 0.13108 0.14265 0.15230 Eigenvalues --- 0.15347 0.15914 0.15999 0.16010 0.16293 Eigenvalues --- 0.17102 0.17394 0.19839 0.20318 0.22177 Eigenvalues --- 0.23493 0.26217 0.26608 0.27143 0.27241 Eigenvalues --- 0.27523 0.28039 0.28439 0.28496 0.28668 Eigenvalues --- 0.28773 0.28910 0.29355 0.30287 0.30530 Eigenvalues --- 0.31283 0.31875 0.31881 0.31890 0.31897 Eigenvalues --- 0.31923 0.31946 0.31960 0.31967 0.31981 Eigenvalues --- 0.31990 0.32016 0.32041 0.32059 0.32078 Eigenvalues --- 0.32123 0.32152 0.32188 0.32251 0.32277 Eigenvalues --- 0.32638 0.32939 0.33240 0.33384 0.33694 Eigenvalues --- 0.54178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.16120033D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39814 -0.35709 -0.00774 -0.03424 0.00094 Iteration 1 RMS(Cart)= 0.00063329 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90696 -0.00002 0.00001 -0.00010 -0.00010 2.90686 R2 2.86762 -0.00000 -0.00007 0.00005 -0.00002 2.86760 R3 2.08076 -0.00000 0.00003 -0.00003 0.00001 2.08077 R4 2.07215 -0.00000 0.00003 -0.00002 0.00001 2.07216 R5 2.89547 0.00001 -0.00000 0.00001 0.00001 2.89549 R6 2.07746 0.00000 -0.00001 0.00003 0.00002 2.07748 R7 2.07417 -0.00001 0.00005 -0.00008 -0.00003 2.07414 R8 2.90167 -0.00000 -0.00002 -0.00004 -0.00006 2.90161 R9 2.07661 0.00000 0.00000 0.00001 0.00001 2.07662 R10 2.07451 -0.00001 0.00003 -0.00005 -0.00002 2.07450 R11 2.94930 -0.00002 0.00011 -0.00016 -0.00005 2.94925 R12 2.07802 0.00000 0.00002 -0.00000 0.00002 2.07804 R13 2.07285 -0.00000 0.00004 -0.00005 -0.00001 2.07284 R14 2.90113 0.00002 -0.00019 0.00017 -0.00002 2.90112 R15 2.96778 -0.00002 -0.00012 0.00003 -0.00009 2.96769 R16 2.93191 -0.00003 -0.00007 -0.00007 -0.00015 2.93177 R17 2.52980 -0.00000 0.00004 -0.00003 0.00000 2.52980 R18 2.83703 0.00001 -0.00005 0.00006 0.00001 2.83704 R19 2.06176 0.00000 0.00001 -0.00000 0.00000 2.06177 R20 2.90171 0.00002 -0.00001 0.00012 0.00011 2.90182 R21 2.08488 -0.00001 -0.00001 -0.00004 -0.00005 2.08483 R22 2.07884 -0.00001 0.00008 -0.00009 -0.00000 2.07883 R23 2.92315 0.00001 -0.00007 0.00006 -0.00001 2.92314 R24 2.91294 0.00001 -0.00003 0.00006 0.00003 2.91297 R25 2.08105 -0.00002 0.00007 -0.00010 -0.00003 2.08102 R26 2.92001 0.00000 -0.00003 0.00004 0.00001 2.92001 R27 2.08424 -0.00001 0.00007 -0.00007 0.00001 2.08425 R28 2.07234 -0.00001 0.00003 -0.00005 -0.00002 2.07232 R29 2.07533 -0.00000 0.00002 -0.00002 -0.00000 2.07532 R30 2.90096 0.00002 -0.00005 0.00011 0.00006 2.90102 R31 2.07446 -0.00000 0.00003 -0.00004 -0.00001 2.07445 R32 2.07913 -0.00001 0.00001 -0.00002 -0.00001 2.07912 R33 2.89690 0.00002 -0.00003 0.00009 0.00006 2.89696 R34 2.89550 0.00001 0.00002 0.00002 0.00003 2.89554 R35 2.07901 -0.00000 0.00000 -0.00001 -0.00000 2.07901 R36 2.07439 -0.00001 0.00006 -0.00008 -0.00003 2.07436 R37 2.08064 -0.00001 0.00001 -0.00004 -0.00002 2.08062 R38 2.07636 -0.00000 0.00002 -0.00003 -0.00001 2.07635 R39 2.06678 0.00002 -0.00001 0.00007 0.00006 2.06684 R40 2.06990 -0.00001 0.00003 -0.00004 -0.00001 2.06989 R41 2.06981 0.00001 0.00001 0.00000 0.00001 2.06982 A1 1.96161 0.00000 0.00013 0.00005 0.00018 1.96179 A2 1.88702 0.00001 0.00009 0.00002 0.00011 1.88713 A3 1.92942 -0.00000 -0.00009 0.00005 -0.00004 1.92938 A4 1.91892 -0.00001 -0.00014 -0.00010 -0.00024 1.91868 A5 1.91112 0.00000 0.00010 -0.00006 0.00005 1.91117 A6 1.85246 -0.00000 -0.00011 0.00003 -0.00008 1.85239 A7 1.92670 -0.00000 0.00007 -0.00008 -0.00001 1.92669 A8 1.90601 -0.00000 -0.00005 0.00000 -0.00005 1.90597 A9 1.92232 0.00000 0.00006 -0.00001 0.00005 1.92237 A10 1.90798 0.00000 -0.00009 0.00006 -0.00003 1.90795 A11 1.93393 0.00000 0.00001 0.00004 0.00005 1.93398 A12 1.86571 -0.00000 -0.00001 -0.00000 -0.00001 1.86569 A13 1.93590 0.00000 -0.00010 0.00001 -0.00009 1.93581 A14 1.91243 0.00000 0.00006 0.00002 0.00008 1.91251 A15 1.92732 0.00000 -0.00006 0.00006 -0.00000 1.92732 A16 1.92562 -0.00000 0.00006 -0.00001 0.00006 1.92568 A17 1.90750 -0.00001 0.00013 -0.00016 -0.00003 1.90746 A18 1.85339 0.00000 -0.00009 0.00009 -0.00000 1.85339 A19 2.00400 -0.00000 0.00004 -0.00003 0.00000 2.00400 A20 1.88676 0.00000 -0.00005 0.00011 0.00006 1.88682 A21 1.91137 0.00001 0.00002 -0.00001 0.00002 1.91139 A22 1.88707 0.00000 -0.00009 0.00008 -0.00001 1.88706 A23 1.90994 -0.00001 0.00014 -0.00018 -0.00004 1.90990 A24 1.85897 -0.00000 -0.00007 0.00004 -0.00003 1.85894 A25 1.88996 0.00000 -0.00009 0.00011 0.00002 1.88997 A26 1.89073 -0.00001 -0.00001 -0.00021 -0.00022 1.89050 A27 1.91116 -0.00000 0.00009 -0.00016 -0.00007 1.91109 A28 1.93293 0.00000 0.00001 -0.00001 0.00000 1.93293 A29 1.89534 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-1.15573 D109 0.94206 -0.00000 0.00023 -0.00012 0.00011 0.94217 D110 1.07489 0.00000 0.00015 0.00012 0.00027 1.07517 D111 3.11465 -0.00000 0.00024 0.00004 0.00028 3.11493 D112 -1.07058 -0.00000 0.00020 0.00002 0.00022 -1.07036 D113 -3.13560 -0.00000 -0.00006 -0.00001 -0.00007 -3.13567 D114 1.10896 0.00000 -0.00011 0.00006 -0.00004 1.10892 D115 -0.99913 0.00000 -0.00011 0.00010 -0.00000 -0.99914 D116 0.99545 -0.00000 -0.00005 -0.00006 -0.00012 0.99533 D117 -1.04318 -0.00000 -0.00010 0.00001 -0.00009 -1.04326 D118 3.13192 0.00000 -0.00010 0.00005 -0.00005 3.13187 D119 -1.02196 -0.00000 -0.00010 -0.00000 -0.00010 -1.02206 D120 -3.06058 -0.00000 -0.00014 0.00007 -0.00007 -3.06066 D121 1.11451 0.00000 -0.00014 0.00011 -0.00003 1.11447 D122 0.98268 -0.00000 0.00004 -0.00006 -0.00002 0.98266 D123 -1.12454 0.00000 0.00011 -0.00005 0.00006 -1.12448 D124 3.11586 -0.00000 0.00013 -0.00010 0.00004 3.11590 D125 3.11177 0.00000 0.00004 0.00001 0.00005 3.11182 D126 1.00455 0.00000 0.00010 0.00003 0.00013 1.00468 D127 -1.03824 0.00000 0.00013 -0.00002 0.00010 -1.03813 D128 -1.12918 -0.00000 0.00003 -0.00001 0.00002 -1.12917 D129 3.04679 0.00000 0.00010 -0.00000 0.00009 3.04688 D130 1.00400 -0.00000 0.00012 -0.00005 0.00007 1.00407 D131 -0.95694 0.00000 -0.00010 0.00003 -0.00007 -0.95701 D132 1.14942 0.00000 -0.00011 0.00001 -0.00009 1.14933 D133 -3.10623 0.00000 -0.00007 0.00003 -0.00004 -3.10627 D134 1.14545 0.00000 -0.00016 0.00004 -0.00011 1.14534 D135 -3.03137 -0.00000 -0.00017 0.00003 -0.00014 -3.03151 D136 -1.00384 0.00000 -0.00013 0.00004 -0.00008 -1.00392 D137 -3.09564 -0.00000 -0.00011 -0.00001 -0.00012 -3.09576 D138 -0.98928 -0.00000 -0.00011 -0.00003 -0.00015 -0.98943 D139 1.03825 -0.00000 -0.00008 -0.00002 -0.00009 1.03816 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004323 0.001800 NO RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-1.080609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011511 0.005884 0.013206 2 6 0 0.005305 -0.020985 1.551123 3 6 0 1.446837 0.005042 2.069795 4 6 0 2.206604 1.219213 1.516441 5 6 0 2.227605 1.325011 -0.040502 6 6 0 0.789836 1.163071 -0.553778 7 6 0 0.243783 1.985495 -1.457989 8 6 0 0.942857 3.145691 -2.105394 9 6 0 2.462521 3.139554 -1.884981 10 6 0 2.802793 2.732950 -0.431826 11 6 0 4.318706 2.872009 -0.166629 12 1 0 4.546124 2.635271 0.879710 13 1 0 4.867049 2.141776 -0.776673 14 6 0 4.852323 4.270434 -0.507739 15 1 0 5.930877 4.316698 -0.308642 16 1 0 4.380482 5.017727 0.147550 17 6 0 4.559073 4.620688 -1.971102 18 6 0 3.056914 4.513242 -2.253539 19 1 0 2.533005 5.287678 -1.672154 20 1 0 2.846353 4.728482 -3.310234 21 1 0 5.110629 3.930934 -2.627142 22 1 0 4.917428 5.630895 -2.207789 23 1 0 2.292045 3.462396 0.218955 24 1 0 2.903411 2.389110 -2.559632 25 1 0 0.520044 4.087206 -1.715614 26 1 0 0.723453 3.159041 -3.183281 27 1 0 -0.791733 1.817668 -1.757837 28 6 0 3.094161 0.178935 -0.625743 29 1 0 2.626772 -0.797700 -0.470919 30 1 0 3.235085 0.300572 -1.705149 31 1 0 4.082219 0.142107 -0.154496 32 1 0 1.733899 2.128709 1.914694 33 1 0 3.235877 1.211291 1.895540 34 1 0 1.956973 -0.926149 1.786554 35 1 0 1.458700 0.039052 3.166980 36 1 0 -0.534863 0.856606 1.934048 37 1 0 -0.525669 -0.908157 1.919494 38 1 0 0.398993 -0.948875 -0.350568 39 1 0 -1.041505 0.056471 -0.359557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538243 0.000000 3 C 2.521178 1.532225 0.000000 4 C 2.941413 2.526858 1.535467 0.000000 5 C 2.599350 3.046899 2.608691 1.560675 0.000000 6 C 1.517468 2.539308 2.942077 2.509220 1.535206 7 C 2.479607 3.624581 4.220758 3.645146 2.526076 8 C 3.906107 4.927165 5.248797 4.292558 3.037964 9 C 4.420842 5.275768 5.147527 3.914444 2.598048 10 C 3.944014 4.397975 3.941853 2.538224 1.570436 11 C 5.195940 5.470422 4.633435 3.166296 2.604192 12 H 5.332593 5.303352 4.235563 2.807847 2.817642 13 H 5.383891 5.807988 4.936178 3.631454 2.859321 14 C 6.489580 6.793289 6.036107 4.517420 3.972779 15 H 7.348379 7.575396 6.659876 5.176442 4.768261 16 H 6.665299 6.819150 6.117868 4.585664 4.278597 17 C 6.791475 7.395134 6.878884 5.409907 4.474868 18 C 5.905052 6.659353 6.450382 5.078031 3.968640 19 H 6.100193 6.705273 6.564160 5.179390 4.296311 20 H 6.443259 7.366261 7.294810 6.001753 4.760002 21 H 6.972358 7.690247 7.134229 5.740738 4.668337 22 H 7.801795 8.378671 7.873560 6.378197 5.520228 23 H 4.158867 4.374677 4.011643 2.592805 2.154039 24 H 4.560267 5.577265 5.407123 4.297507 2.816920 25 H 4.464142 5.273875 5.643787 4.638539 3.653968 26 H 4.549737 5.748294 6.169749 5.296230 3.937410 27 H 2.651020 3.868479 4.790363 4.479851 3.508326 28 C 3.175437 3.784144 3.163833 2.541434 1.551424 29 H 2.800117 3.400592 2.914080 2.862529 2.202383 30 H 3.685102 4.597628 4.187526 3.504328 2.198986 31 H 4.099427 4.422325 3.451303 2.733151 2.202691 32 H 3.341930 2.782338 2.148586 1.099654 2.170822 33 H 3.942298 3.474727 2.164732 1.096897 2.185819 34 H 2.808625 2.164199 1.098900 2.176662 2.911889 35 H 3.479786 2.174157 1.097776 2.162503 3.540176 36 H 2.165008 1.099354 2.161186 2.796698 3.427751 37 H 2.175721 1.097590 2.178831 3.486183 4.050820 38 H 1.101095 2.152300 2.804655 3.384344 2.934368 39 H 1.096539 2.180024 3.477965 3.927027 3.521089 6 7 8 9 10 6 C 0.000000 7 C 1.338714 0.000000 8 C 2.522243 1.501297 0.000000 9 C 2.911437 2.537119 1.535577 0.000000 10 C 2.555658 2.856612 2.535852 1.546858 0.000000 11 C 3.939959 4.365606 3.902571 2.543567 1.545205 12 H 4.281584 4.939351 4.706900 3.498459 2.183774 13 H 4.198954 4.675810 4.262935 2.829427 2.174754 14 C 5.114844 5.230924 4.370523 2.981080 2.563239 15 H 6.036204 6.252883 5.429541 3.987481 3.508324 16 H 5.314412 5.374427 4.516363 3.367089 2.836368 17 C 5.307643 5.082249 3.907770 2.568405 3.002906 18 C 4.387765 3.864727 2.522177 1.541479 2.559816 19 H 4.615386 4.023781 2.702661 2.159792 2.852690 20 H 4.953734 4.210483 2.753210 2.168725 3.502754 21 H 5.534362 5.370088 4.273073 2.861741 3.403041 22 H 6.303509 5.974454 4.688703 3.512485 4.002975 23 H 2.853181 3.031296 2.706142 2.135377 1.102938 24 H 3.161301 2.906914 2.150004 1.101229 2.157755 25 H 3.158040 2.135387 1.103245 2.167936 2.948401 26 H 3.301907 2.141011 1.100072 2.170328 3.475013 27 H 2.092754 1.091040 2.212068 3.514786 3.939120 28 C 2.506714 3.475766 3.952102 3.278706 2.577885 29 H 2.688089 3.794617 4.588835 4.186707 3.535251 30 H 2.837042 3.442085 3.675487 2.947713 2.779332 31 H 3.470098 4.453175 4.762678 3.821346 2.902810 32 H 2.813728 3.689979 4.221505 3.998778 2.648358 33 H 3.461878 4.560502 5.000731 4.313770 2.814185 34 H 3.347268 4.683989 5.723248 5.501426 4.361837 35 H 3.943962 5.162849 6.141272 6.011911 4.692023 36 H 2.835141 3.658770 4.872439 5.364806 4.500886 37 H 3.483907 4.513610 5.898303 6.307716 5.464890 38 H 2.157398 3.140223 4.487836 4.829889 4.397805 39 H 2.148509 2.565083 4.065577 4.910246 4.684804 11 12 13 14 15 11 C 0.000000 12 H 1.096626 0.000000 13 H 1.098214 1.757878 0.000000 14 C 1.535153 2.166225 2.145630 0.000000 15 H 2.169422 2.481313 2.465983 1.097751 0.000000 16 H 2.169477 2.497917 3.059743 1.100221 1.761612 17 C 2.524238 3.474072 2.768847 1.533006 2.176702 18 C 2.939551 3.944841 3.328899 2.516002 3.475761 19 H 3.360178 4.195226 4.018252 2.787452 3.787809 20 H 3.936569 4.982609 4.146467 3.476738 4.323588 21 H 2.793312 3.780928 2.585470 2.161909 2.489390 22 H 3.483713 4.317902 3.771549 2.178363 2.522093 23 H 2.145830 2.490302 3.060385 2.781373 3.774823 24 H 2.821828 3.819447 2.663830 3.398220 4.236520 25 H 4.278538 5.005312 4.854148 4.501242 5.595476 26 H 4.701959 5.603129 4.898569 5.043936 6.059784 27 H 5.455288 6.009813 5.752351 6.279664 7.317022 28 C 2.993818 3.226171 2.649275 4.454820 5.026788 29 H 4.052406 4.158534 3.708483 5.535378 6.091019 30 H 3.186466 3.721712 2.629715 4.450736 5.034560 31 H 2.740153 2.738733 2.236456 4.214371 4.568206 32 H 3.400828 3.039146 4.130406 4.492187 5.229258 33 H 2.860601 2.185492 3.266074 4.212719 4.665296 34 H 4.880442 4.495530 4.944779 6.375838 6.904289 35 H 5.226684 4.637257 5.620559 6.551704 7.097786 36 H 5.659666 5.485591 6.179022 6.829225 7.668617 37 H 6.489186 6.273765 6.756686 7.850609 8.599458 38 H 5.476964 5.617685 5.449515 6.862801 7.637392 39 H 6.057750 6.277547 6.279609 7.246837 8.171061 16 17 18 19 20 16 H 0.000000 17 C 2.162920 0.000000 18 C 2.787752 1.532252 0.000000 19 H 2.607176 2.153879 1.101018 0.000000 20 H 3.793875 2.176764 1.098759 1.759033 0.000000 21 H 3.068086 1.100165 2.167120 3.065437 2.495925 22 H 2.492371 1.097705 2.170887 2.467828 2.513779 23 H 2.604942 3.358185 2.793300 2.639320 3.790173 24 H 4.052184 2.840338 2.151556 3.053934 2.457503 25 H 4.386368 4.082111 2.628037 2.344149 2.892363 26 H 5.284223 4.279926 2.853651 3.176331 2.643098 27 H 6.373593 6.044297 4.724820 4.806475 4.911054 28 C 5.066213 4.866737 4.630046 5.244915 5.288316 29 H 6.105505 5.945020 5.618617 6.203514 6.216801 30 H 5.195765 4.526265 4.251948 5.036391 4.725865 31 H 4.894064 4.856453 4.956213 5.583928 5.702709 32 H 4.298096 5.412115 4.981017 4.845941 5.941065 33 H 4.342181 5.322194 5.305635 5.462545 6.294636 34 H 6.624907 7.187371 6.864342 7.134853 7.664405 35 H 6.514673 7.550072 7.207960 7.219379 8.116073 36 H 6.683346 7.440880 6.618741 6.484667 7.343470 37 H 7.894694 8.459283 7.722737 7.787413 8.395969 38 H 7.190321 7.138097 6.365576 6.722737 6.854311 39 H 7.366760 7.402407 6.344053 6.470360 6.756451 21 22 23 24 25 21 H 0.000000 22 H 1.761547 0.000000 23 H 4.032892 4.181401 0.000000 24 H 2.693249 3.832652 3.040766 0.000000 25 H 4.682817 4.686384 2.696837 3.045708 0.000000 26 H 4.489145 4.964985 3.758685 2.394567 1.748403 27 H 6.329255 6.880238 4.015287 3.824070 2.621707 28 C 4.706298 5.962469 3.483966 2.942989 4.805047 29 H 5.760107 7.042063 4.328554 3.820342 5.463504 30 H 4.188945 5.612064 3.819506 2.280820 4.659416 31 H 4.639700 5.919491 3.790581 3.496182 5.539854 32 H 5.939579 6.276547 2.228403 4.631972 4.299802 33 H 5.600518 6.260816 2.961288 4.620211 5.356031 34 H 7.281313 8.228845 4.672148 5.547614 6.282012 35 H 7.877511 8.492329 4.593974 6.356418 6.411579 36 H 7.882102 8.347223 4.209880 5.862035 4.986947 37 H 8.709567 9.456266 5.471113 6.533998 6.265874 38 H 7.155057 8.195053 4.833975 4.721675 5.219206 39 H 7.615915 8.366543 4.800787 5.083689 4.530359 26 27 28 29 30 26 H 0.000000 27 H 2.475270 0.000000 28 C 4.587187 4.366607 0.000000 29 H 5.160943 4.492492 1.093727 0.000000 30 H 4.082158 4.303443 1.095341 1.760560 0.000000 31 H 5.436611 5.397557 1.095303 1.761161 1.774055 32 H 5.298296 4.468003 3.479332 3.879721 4.324223 33 H 5.991697 5.471426 2.728133 3.163412 3.714077 34 H 6.550543 5.258006 2.886795 2.358243 3.915406 35 H 7.113420 5.699276 4.132681 3.911375 5.192454 36 H 5.750794 3.823564 4.492391 4.303083 5.269292 37 H 6.643848 4.585158 4.556662 3.957797 5.361188 38 H 5.000451 3.324454 2.934554 2.236143 3.382222 39 H 4.551312 2.262607 4.146032 3.768058 4.489925 31 32 33 34 35 31 H 0.000000 32 H 3.707120 0.000000 33 H 2.462132 1.760103 0.000000 34 H 3.070100 3.065671 2.493216 0.000000 35 H 4.233872 2.451656 2.479731 1.756550 0.000000 36 H 5.117613 2.601134 3.787580 3.067444 2.482500 37 H 5.161116 3.785264 4.317623 2.486264 2.528072 38 H 3.846406 4.047827 4.214170 2.644826 3.804225 39 H 5.128540 4.143579 4.971425 3.816045 4.322937 36 37 38 39 36 H 0.000000 37 H 1.764847 0.000000 38 H 3.057993 2.451497 0.000000 39 H 2.481436 2.527977 1.756654 0.000000 Stoichiometry C15H24 Framework group C1[X(C15H24)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916444 0.989360 0.282609 2 6 0 3.600315 -0.039074 -0.634362 3 6 0 3.001023 -1.432013 -0.414625 4 6 0 1.479608 -1.412913 -0.620994 5 6 0 0.710757 -0.385901 0.267724 6 6 0 1.405748 0.977006 0.139940 7 6 0 0.737928 2.115387 -0.084245 8 6 0 -0.752790 2.231393 -0.219136 9 6 0 -1.504112 0.971736 0.235591 10 6 0 -0.772154 -0.304275 -0.242745 11 6 0 -1.603696 -1.565290 0.082890 12 1 0 -1.106136 -2.461403 -0.306989 13 1 0 -1.665957 -1.693396 1.171828 14 6 0 -3.034591 -1.487885 -0.467785 15 1 0 -3.584666 -2.401125 -0.206122 16 1 0 -3.007373 -1.442618 -1.566737 17 6 0 -3.757825 -0.249455 0.073813 18 6 0 -2.963758 1.018337 -0.257783 19 1 0 -2.958810 1.155102 -1.350263 20 1 0 -3.460217 1.905155 0.159773 21 1 0 -3.870486 -0.342600 1.164224 22 1 0 -4.772010 -0.180058 -0.340397 23 1 0 -0.712561 -0.230648 -1.341607 24 1 0 -1.520249 0.961335 1.336652 25 1 0 -1.005896 2.449249 -1.270623 26 1 0 -1.111807 3.103386 0.347339 27 1 0 1.305049 3.042127 -0.183712 28 6 0 0.772928 -0.836100 1.751089 29 1 0 1.788788 -0.765897 2.150261 30 1 0 0.135113 -0.208260 2.382581 31 1 0 0.451305 -1.876510 1.868542 32 1 0 1.280685 -1.169658 -1.674794 33 1 0 1.074160 -2.417878 -0.451170 34 1 0 3.244627 -1.782123 0.598124 35 1 0 3.451643 -2.156340 -1.105570 36 1 0 3.454910 0.258130 -1.682744 37 1 0 4.682660 -0.047098 -0.452236 38 1 0 3.197159 0.761110 1.322567 39 1 0 3.295113 1.998134 0.079180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1456165 0.4353208 0.3564105 Standard basis: 6-31G(d) (6D, 7F) There are 273 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 516 primitive gaussians, 273 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1085.4694991163 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.21D-03 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/556289/Gau-12048.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000038 -0.000006 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -586.062767355 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005899 -0.000013265 0.000014112 2 6 0.000000244 -0.000008265 -0.000008813 3 6 -0.000006179 0.000001480 0.000011590 4 6 0.000004166 0.000000482 0.000005350 5 6 0.000026188 -0.000000391 0.000014051 6 6 -0.000018474 0.000015850 -0.000019943 7 6 0.000007014 -0.000001848 0.000014397 8 6 -0.000001744 -0.000000202 -0.000012553 9 6 0.000003297 -0.000007532 -0.000003542 10 6 -0.000012619 0.000012940 0.000003915 11 6 -0.000003620 -0.000003652 0.000001894 12 1 0.000000402 0.000000139 -0.000003672 13 1 0.000000452 -0.000007787 0.000000361 14 6 0.000007013 0.000003808 -0.000002004 15 1 -0.000002340 -0.000003151 0.000001502 16 1 0.000001049 -0.000001602 -0.000000693 17 6 0.000002920 0.000003975 -0.000001611 18 6 0.000007151 0.000007693 -0.000001042 19 1 0.000001177 -0.000002695 -0.000000748 20 1 0.000000152 -0.000001411 0.000000583 21 1 0.000000739 -0.000000239 0.000001418 22 1 -0.000001591 -0.000003653 0.000000996 23 1 0.000001320 -0.000008689 -0.000001933 24 1 -0.000000915 0.000003652 0.000003861 25 1 0.000001076 -0.000002001 -0.000002991 26 1 0.000000921 0.000002006 0.000002699 27 1 -0.000000147 0.000002250 -0.000004207 28 6 -0.000009227 0.000005358 -0.000004771 29 1 -0.000006228 -0.000000418 0.000001622 30 1 0.000001675 -0.000000841 0.000000851 31 1 0.000003967 0.000002343 -0.000000013 32 1 0.000000227 -0.000006367 0.000002305 33 1 -0.000001553 -0.000001655 -0.000005040 34 1 -0.000004601 0.000003563 -0.000003286 35 1 0.000001213 0.000002874 -0.000000567 36 1 0.000000601 0.000000162 0.000001041 37 1 -0.000001288 0.000003915 -0.000003249 38 1 0.000000433 -0.000002634 0.000003512 39 1 0.000003027 0.000005809 -0.000005378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026188 RMS 0.000006182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012780 RMS 0.000002656 Search for a local minimum. Step number 7 out of a maximum of 234 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 6 7 DE= -1.09D-07 DEPred=-1.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.52D-03 DXMaxT set to 6.14D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00244 0.00282 0.00432 0.00470 0.00510 Eigenvalues --- 0.00580 0.00588 0.00876 0.01288 0.01509 Eigenvalues --- 0.01710 0.01870 0.02332 0.02627 0.03171 Eigenvalues --- 0.03257 0.03591 0.03712 0.03817 0.04158 Eigenvalues --- 0.04315 0.04460 0.04673 0.04736 0.04755 Eigenvalues --- 0.04793 0.04838 0.04852 0.05028 0.05311 Eigenvalues --- 0.05342 0.05388 0.05477 0.05551 0.05568 Eigenvalues --- 0.05858 0.06021 0.06168 0.06843 0.06927 Eigenvalues --- 0.07948 0.07967 0.08010 0.08070 0.08198 Eigenvalues --- 0.08377 0.08476 0.08573 0.08702 0.08917 Eigenvalues --- 0.09314 0.09596 0.10368 0.10810 0.11346 Eigenvalues --- 0.12017 0.12060 0.13225 0.14372 0.15253 Eigenvalues --- 0.15394 0.15916 0.16005 0.16019 0.16326 Eigenvalues --- 0.17154 0.17400 0.19811 0.20343 0.22172 Eigenvalues --- 0.23505 0.26419 0.26625 0.27113 0.27243 Eigenvalues --- 0.27360 0.28044 0.28469 0.28487 0.28666 Eigenvalues --- 0.28783 0.28905 0.29384 0.30217 0.30546 Eigenvalues --- 0.31297 0.31749 0.31879 0.31888 0.31895 Eigenvalues --- 0.31924 0.31940 0.31950 0.31967 0.31972 Eigenvalues --- 0.31991 0.32002 0.32018 0.32045 0.32058 Eigenvalues --- 0.32087 0.32124 0.32201 0.32252 0.32253 Eigenvalues --- 0.32309 0.32915 0.33267 0.33365 0.33655 Eigenvalues --- 0.54133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.33165396D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00301 0.12430 -0.15576 0.02710 0.00332 RFO-DIIS coefs: -0.00198 Iteration 1 RMS(Cart)= 0.00016124 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90686 -0.00000 -0.00001 -0.00002 -0.00003 2.90683 R2 2.86760 0.00001 -0.00003 0.00006 0.00003 2.86763 R3 2.08077 0.00000 -0.00000 0.00001 0.00001 2.08077 R4 2.07216 -0.00000 -0.00002 0.00002 -0.00000 2.07215 R5 2.89549 0.00000 -0.00000 0.00001 0.00001 2.89549 R6 2.07748 -0.00000 -0.00000 -0.00000 -0.00000 2.07748 R7 2.07414 -0.00000 -0.00003 0.00001 -0.00001 2.07413 R8 2.90161 0.00000 -0.00001 0.00002 0.00001 2.90162 R9 2.07662 -0.00000 -0.00001 0.00000 -0.00001 2.07661 R10 2.07450 -0.00000 -0.00003 0.00002 -0.00000 2.07449 R11 2.94925 0.00001 0.00003 -0.00001 0.00002 2.94927 R12 2.07804 -0.00000 -0.00001 -0.00001 -0.00001 2.07803 R13 2.07284 -0.00000 -0.00002 0.00001 -0.00001 2.07283 R14 2.90112 0.00001 -0.00004 0.00006 0.00003 2.90114 R15 2.96769 -0.00000 -0.00005 0.00004 -0.00001 2.96768 R16 2.93177 -0.00001 -0.00005 0.00001 -0.00004 2.93173 R17 2.52980 -0.00000 -0.00001 0.00000 -0.00001 2.52979 R18 2.83704 0.00000 -0.00001 0.00002 0.00001 2.83705 R19 2.06177 0.00000 -0.00001 0.00002 0.00000 2.06177 R20 2.90182 0.00000 -0.00000 0.00002 0.00002 2.90184 R21 2.08483 -0.00000 -0.00002 0.00000 -0.00001 2.08482 R22 2.07883 -0.00000 -0.00001 0.00001 -0.00001 2.07883 R23 2.92314 0.00000 -0.00002 0.00003 0.00001 2.92315 R24 2.91297 0.00001 -0.00002 0.00004 0.00002 2.91299 R25 2.08102 -0.00001 0.00002 -0.00004 -0.00002 2.08100 R26 2.92001 -0.00000 -0.00001 0.00001 -0.00000 2.92001 R27 2.08425 -0.00001 0.00002 -0.00004 -0.00002 2.08423 R28 2.07232 -0.00000 -0.00003 0.00002 -0.00001 2.07231 R29 2.07532 0.00000 -0.00000 0.00001 0.00001 2.07533 R30 2.90102 0.00000 -0.00002 0.00004 0.00002 2.90104 R31 2.07445 -0.00000 -0.00002 0.00001 -0.00001 2.07444 R32 2.07912 -0.00000 -0.00001 0.00000 -0.00001 2.07911 R33 2.89696 -0.00000 -0.00001 0.00002 0.00001 2.89697 R34 2.89554 -0.00000 -0.00001 0.00001 0.00000 2.89554 R35 2.07901 -0.00000 -0.00001 0.00000 -0.00000 2.07901 R36 2.07436 -0.00000 -0.00003 0.00001 -0.00001 2.07435 R37 2.08062 -0.00000 -0.00000 -0.00000 -0.00001 2.08061 R38 2.07635 -0.00000 -0.00003 0.00002 -0.00000 2.07635 R39 2.06684 0.00000 -0.00001 0.00002 0.00001 2.06686 R40 2.06989 -0.00000 -0.00000 -0.00000 -0.00000 2.06989 R41 2.06982 0.00000 -0.00002 0.00003 0.00001 2.06983 A1 1.96179 0.00000 0.00001 0.00001 0.00002 1.96181 A2 1.88713 -0.00001 0.00005 -0.00008 -0.00003 1.88710 A3 1.92938 0.00001 -0.00002 0.00006 0.00004 1.92942 A4 1.91868 0.00000 -0.00003 0.00003 -0.00000 1.91868 A5 1.91117 -0.00001 -0.00000 -0.00004 -0.00005 1.91112 A6 1.85239 0.00000 -0.00002 0.00003 0.00001 1.85239 A7 1.92669 0.00000 -0.00001 0.00000 -0.00000 1.92669 A8 1.90597 0.00000 0.00001 0.00000 0.00001 1.90598 A9 1.92237 -0.00000 0.00000 -0.00001 -0.00001 1.92236 A10 1.90795 -0.00000 0.00001 -0.00002 -0.00001 1.90793 A11 1.93398 0.00000 -0.00001 0.00002 0.00002 1.93399 A12 1.86569 -0.00000 -0.00001 0.00000 -0.00000 1.86569 A13 1.93581 0.00000 -0.00003 0.00005 0.00002 1.93583 A14 1.91251 -0.00000 0.00004 -0.00008 -0.00004 1.91247 A15 1.92732 0.00000 -0.00002 0.00006 0.00004 1.92736 A16 1.92568 -0.00000 0.00003 -0.00005 -0.00002 1.92565 A17 1.90746 -0.00000 0.00000 -0.00001 -0.00001 1.90745 A18 1.85339 0.00000 -0.00002 0.00004 0.00002 1.85341 A19 2.00400 -0.00000 0.00002 0.00001 0.00003 2.00404 A20 1.88682 -0.00000 -0.00001 -0.00002 -0.00003 1.88679 A21 1.91139 0.00000 -0.00001 0.00001 0.00000 1.91139 A22 1.88706 0.00000 -0.00001 0.00004 0.00003 1.88708 A23 1.90990 -0.00000 0.00002 -0.00007 -0.00004 1.90986 A24 1.85894 0.00000 -0.00002 0.00003 0.00001 1.85895 A25 1.88997 0.00000 0.00001 0.00003 0.00004 1.89001 A26 1.89050 0.00001 0.00001 0.00004 0.00005 1.89055 A27 1.91109 -0.00000 0.00005 -0.00005 -0.00000 1.91109 A28 1.93293 -0.00000 -0.00000 -0.00004 -0.00004 1.93289 A29 1.89553 -0.00000 0.00003 -0.00007 -0.00004 1.89549 A30 1.94305 -0.00000 -0.00009 0.00009 0.00000 1.94305 A31 2.03766 -0.00001 0.00001 -0.00003 -0.00002 2.03764 A32 2.10070 0.00001 -0.00000 0.00003 0.00003 2.10072 A33 2.14483 -0.00000 -0.00001 0.00000 -0.00001 2.14482 A34 2.18473 0.00000 0.00000 0.00003 0.00003 2.18477 A35 2.06947 0.00000 0.00001 0.00000 0.00001 2.06948 A36 2.02897 -0.00001 -0.00001 -0.00003 -0.00004 2.02893 A37 1.97777 -0.00000 0.00000 0.00001 0.00002 1.97779 A38 1.90572 -0.00000 -0.00001 -0.00001 -0.00001 1.90571 A39 1.91669 0.00000 -0.00002 0.00002 -0.00000 1.91669 A40 1.90919 0.00000 0.00006 -0.00004 0.00002 1.90921 A41 1.91566 0.00000 -0.00005 0.00004 -0.00001 1.91566 A42 1.83318 -0.00000 0.00001 -0.00002 -0.00002 1.83316 A43 1.93220 0.00000 0.00002 0.00003 0.00005 1.93225 A44 1.92167 0.00000 -0.00003 0.00004 0.00001 1.92168 A45 1.88704 -0.00000 0.00001 -0.00002 -0.00001 1.88703 A46 1.95415 -0.00000 -0.00003 0.00003 -0.00000 1.95415 A47 1.88423 -0.00000 0.00002 -0.00004 -0.00002 1.88420 A48 1.88223 -0.00000 0.00001 -0.00003 -0.00002 1.88221 A49 1.97054 0.00000 -0.00005 0.00004 -0.00001 1.97053 A50 1.97930 -0.00000 -0.00004 0.00001 -0.00004 1.97926 A51 1.85074 -0.00000 0.00005 -0.00005 0.00000 1.85074 A52 1.93198 -0.00000 -0.00006 0.00001 -0.00005 1.93193 A53 1.85312 0.00000 0.00006 -0.00001 0.00006 1.85318 A54 1.86870 0.00000 0.00006 -0.00001 0.00005 1.86875 A55 1.92600 0.00000 -0.00001 0.00001 0.00000 1.92600 A56 1.91204 -0.00000 0.00003 -0.00005 -0.00002 1.91203 A57 1.96584 0.00000 -0.00003 0.00005 0.00002 1.96587 A58 1.85764 -0.00000 -0.00000 -0.00002 -0.00002 1.85762 A59 1.91407 -0.00000 -0.00001 -0.00001 -0.00001 1.91406 A60 1.88464 0.00000 0.00002 0.00001 0.00003 1.88467 A61 1.91730 -0.00000 -0.00000 -0.00001 -0.00001 1.91729 A62 1.91486 -0.00000 0.00001 -0.00003 -0.00002 1.91484 A63 1.93236 0.00000 -0.00002 0.00005 0.00003 1.93239 A64 1.85950 0.00000 0.00000 -0.00001 -0.00000 1.85950 A65 1.92991 0.00000 -0.00001 0.00002 0.00002 1.92993 A66 1.90850 0.00000 0.00001 -0.00003 -0.00002 1.90848 A67 1.92566 0.00000 -0.00003 0.00003 -0.00000 1.92566 A68 1.90718 -0.00000 0.00001 -0.00002 -0.00000 1.90718 A69 1.93226 0.00000 -0.00000 0.00001 0.00001 1.93226 A70 1.91518 -0.00000 0.00001 -0.00001 -0.00000 1.91517 A71 1.92286 -0.00000 0.00001 -0.00002 -0.00001 1.92285 A72 1.85953 0.00000 0.00000 0.00000 0.00001 1.85953 A73 1.97844 -0.00000 -0.00003 0.00003 -0.00000 1.97843 A74 1.89345 -0.00000 0.00003 -0.00004 -0.00001 1.89343 A75 1.90775 -0.00000 -0.00002 0.00001 -0.00001 1.90775 A76 1.89636 0.00000 0.00002 -0.00001 0.00001 1.89637 A77 1.92987 0.00000 -0.00000 0.00001 0.00001 1.92988 A78 1.85340 0.00000 0.00001 -0.00000 0.00000 1.85340 A79 1.94717 -0.00001 0.00002 -0.00005 -0.00003 1.94714 A80 1.94075 0.00000 -0.00000 0.00002 0.00002 1.94076 A81 1.94594 -0.00000 -0.00000 0.00001 0.00000 1.94594 A82 1.86883 0.00000 -0.00001 0.00001 0.00000 1.86883 A83 1.86980 0.00000 -0.00001 0.00003 0.00002 1.86982 A84 1.88773 -0.00000 -0.00000 -0.00001 -0.00001 1.88772 D1 -0.93287 -0.00000 -0.00003 -0.00001 -0.00004 -0.93291 D2 1.16520 -0.00000 -0.00002 -0.00003 -0.00005 1.16515 D3 -3.07416 -0.00000 -0.00002 -0.00003 -0.00005 -3.07421 D4 1.18820 0.00000 -0.00002 -0.00003 -0.00005 1.18815 D5 -2.99691 -0.00000 -0.00001 -0.00005 -0.00006 -2.99697 D6 -0.95309 -0.00000 -0.00001 -0.00005 -0.00006 -0.95315 D7 -3.07423 0.00000 -0.00002 -0.00001 -0.00003 -3.07426 D8 -0.97616 0.00000 -0.00001 -0.00003 -0.00004 -0.97620 D9 1.06767 0.00000 -0.00001 -0.00003 -0.00004 1.06763 D10 0.89846 -0.00000 -0.00003 0.00003 -0.00000 0.89846 D11 -2.24475 -0.00000 -0.00006 -0.00010 -0.00017 -2.24491 D12 -1.20450 0.00000 -0.00009 0.00011 0.00002 -1.20448 D13 1.93547 0.00000 -0.00012 -0.00002 -0.00014 1.93533 D14 3.05005 0.00000 -0.00005 0.00009 0.00004 3.05008 D15 -0.09316 0.00000 -0.00008 -0.00005 -0.00013 -0.09329 D16 0.97261 -0.00000 0.00004 -0.00006 -0.00002 0.97259 D17 -1.15765 0.00000 -0.00000 0.00003 0.00003 -1.15762 D18 3.08990 0.00000 0.00001 -0.00000 0.00001 3.08990 D19 -1.12428 -0.00000 0.00003 -0.00005 -0.00002 -1.12430 D20 3.02865 0.00000 -0.00002 0.00004 0.00002 3.02867 D21 0.99301 -0.00000 -0.00001 0.00001 0.00000 0.99301 D22 3.10709 -0.00000 0.00003 -0.00006 -0.00002 3.10706 D23 0.97683 0.00000 -0.00001 0.00003 0.00002 0.97685 D24 -1.05881 -0.00000 0.00000 0.00000 0.00000 -1.05881 D25 -0.97790 0.00000 -0.00000 0.00011 0.00011 -0.97779 D26 1.13012 0.00000 -0.00001 0.00015 0.00014 1.13026 D27 -3.13436 0.00000 -0.00004 0.00018 0.00014 -3.13422 D28 1.14465 -0.00000 0.00005 0.00001 0.00005 1.14470 D29 -3.03051 0.00000 0.00004 0.00005 0.00009 -3.03042 D30 -1.01181 0.00000 0.00001 0.00008 0.00009 -1.01172 D31 -3.10683 -0.00000 0.00004 0.00002 0.00006 -3.10678 D32 -0.99881 0.00000 0.00003 0.00006 0.00009 -0.99872 D33 1.01989 0.00000 0.00000 0.00009 0.00009 1.01998 D34 0.86643 -0.00000 -0.00004 -0.00008 -0.00013 0.86630 D35 2.96365 -0.00000 -0.00004 -0.00009 -0.00013 2.96352 D36 -1.19761 0.00000 -0.00012 0.00002 -0.00010 -1.19771 D37 -1.24146 0.00000 -0.00004 -0.00009 -0.00013 -1.24160 D38 0.85575 0.00000 -0.00004 -0.00010 -0.00013 0.85562 D39 2.97768 0.00000 -0.00011 0.00001 -0.00011 2.97758 D40 3.02368 -0.00000 -0.00002 -0.00012 -0.00014 3.02354 D41 -1.16229 -0.00000 -0.00001 -0.00012 -0.00014 -1.16243 D42 0.95964 0.00000 -0.00009 -0.00002 -0.00011 0.95953 D43 -0.82911 0.00000 0.00008 0.00001 0.00009 -0.82902 D44 2.31415 0.00001 0.00011 0.00015 0.00026 2.31440 D45 -2.89961 -0.00000 0.00007 -0.00003 0.00004 -2.89957 D46 0.24365 -0.00000 0.00010 0.00011 0.00020 0.24385 D47 1.24481 0.00000 0.00016 -0.00007 0.00009 1.24490 D48 -1.89513 0.00000 0.00019 0.00007 0.00026 -1.89487 D49 -2.82025 -0.00000 -0.00018 -0.00007 -0.00024 -2.82049 D50 1.24752 -0.00000 -0.00002 -0.00013 -0.00014 1.24738 D51 -0.79815 -0.00000 -0.00010 -0.00008 -0.00018 -0.79833 D52 -0.75007 -0.00000 -0.00016 -0.00003 -0.00019 -0.75026 D53 -2.96549 0.00000 -0.00000 -0.00008 -0.00009 -2.96558 D54 1.27203 0.00000 -0.00008 -0.00004 -0.00013 1.27190 D55 1.36079 -0.00000 -0.00019 -0.00008 -0.00027 1.36052 D56 -0.85462 -0.00000 -0.00003 -0.00014 -0.00017 -0.85479 D57 -2.90029 -0.00000 -0.00011 -0.00010 -0.00021 -2.90050 D58 1.18465 -0.00000 -0.00007 -0.00004 -0.00011 1.18453 D59 -3.01345 -0.00000 -0.00006 -0.00005 -0.00012 -3.01357 D60 -0.90518 -0.00000 -0.00007 -0.00005 -0.00012 -0.90530 D61 -0.87592 -0.00000 -0.00013 -0.00001 -0.00014 -0.87606 D62 1.20916 -0.00000 -0.00012 -0.00002 -0.00014 1.20902 D63 -2.96575 -0.00000 -0.00013 -0.00002 -0.00014 -2.96590 D64 -3.00856 0.00000 -0.00009 0.00003 -0.00006 -3.00862 D65 -0.92348 0.00000 -0.00008 0.00002 -0.00006 -0.92354 D66 1.18480 0.00000 -0.00009 0.00002 -0.00006 1.18473 D67 -3.12235 0.00000 0.00015 0.00006 0.00021 -3.12214 D68 0.02381 0.00000 0.00013 -0.00006 0.00007 0.02388 D69 0.01752 0.00000 0.00012 -0.00008 0.00004 0.01756 D70 -3.11950 -0.00000 0.00010 -0.00020 -0.00010 -3.11960 D71 0.22851 -0.00000 -0.00025 -0.00005 -0.00030 0.22822 D72 -1.90417 -0.00000 -0.00032 0.00000 -0.00032 -1.90449 D73 2.37768 -0.00000 -0.00032 0.00002 -0.00029 2.37739 D74 -2.91756 0.00000 -0.00022 0.00007 -0.00015 -2.91771 D75 1.23295 0.00000 -0.00030 0.00012 -0.00018 1.23277 D76 -0.76839 0.00000 -0.00029 0.00014 -0.00015 -0.76854 D77 -0.72004 0.00000 0.00014 0.00014 0.00027 -0.71977 D78 -2.89027 0.00000 0.00018 0.00006 0.00024 -2.89003 D79 1.34062 0.00000 0.00018 0.00009 0.00026 1.34089 D80 1.41071 0.00000 0.00018 0.00011 0.00028 1.41099 D81 -0.75952 0.00000 0.00022 0.00003 0.00025 -0.75927 D82 -2.81181 0.00000 0.00022 0.00006 0.00027 -2.81154 D83 -2.86978 0.00000 0.00019 0.00007 0.00027 -2.86951 D84 1.24319 -0.00000 0.00023 -0.00000 0.00023 1.24342 D85 -0.80911 -0.00000 0.00023 0.00003 0.00026 -0.80885 D86 1.00665 0.00000 0.00005 -0.00008 -0.00003 1.00662 D87 -3.03627 -0.00000 -0.00010 -0.00003 -0.00013 -3.03640 D88 -1.01403 -0.00000 -0.00002 -0.00004 -0.00006 -1.01409 D89 -3.12496 0.00000 0.00001 0.00000 0.00001 -3.12495 D90 -0.88470 -0.00000 -0.00014 0.00006 -0.00008 -0.88478 D91 1.13754 0.00000 -0.00006 0.00004 -0.00002 1.13752 D92 -1.05573 0.00000 0.00002 -0.00005 -0.00003 -1.05576 D93 1.18453 -0.00000 -0.00013 0.00000 -0.00013 1.18440 D94 -3.07641 0.00000 -0.00005 -0.00001 -0.00006 -3.07647 D95 3.07327 0.00000 0.00011 0.00003 0.00014 3.07341 D96 0.96529 0.00000 0.00008 0.00006 0.00014 0.96543 D97 -1.04852 0.00000 0.00007 0.00008 0.00015 -1.04837 D98 0.91577 0.00000 0.00012 -0.00005 0.00008 0.91585 D99 -1.19221 -0.00000 0.00010 -0.00002 0.00008 -1.19213 D100 3.07716 0.00000 0.00008 0.00000 0.00008 3.07725 D101 -1.15464 0.00000 0.00011 0.00001 0.00012 -1.15452 D102 3.02056 0.00000 0.00008 0.00004 0.00012 3.02069 D103 1.00675 0.00000 0.00007 0.00006 0.00013 1.00688 D104 -0.95998 -0.00000 -0.00007 0.00001 -0.00006 -0.96004 D105 1.07978 -0.00000 -0.00006 -0.00004 -0.00009 1.07969 D106 -3.10551 0.00000 -0.00003 -0.00002 -0.00006 -3.10556 D107 3.08770 0.00000 0.00009 -0.00006 0.00002 3.08772 D108 -1.15573 -0.00000 0.00010 -0.00011 -0.00001 -1.15574 D109 0.94217 0.00000 0.00012 -0.00009 0.00002 0.94220 D110 1.07517 -0.00000 0.00001 -0.00005 -0.00005 1.07512 D111 3.11493 -0.00000 0.00002 -0.00010 -0.00008 3.11484 D112 -1.07036 -0.00000 0.00004 -0.00009 -0.00005 -1.07040 D113 -3.13567 -0.00000 -0.00006 0.00007 0.00001 -3.13566 D114 1.10892 -0.00000 -0.00007 0.00010 0.00003 1.10895 D115 -0.99914 -0.00000 -0.00008 0.00012 0.00004 -0.99910 D116 0.99533 -0.00000 -0.00003 0.00003 0.00000 0.99534 D117 -1.04326 -0.00000 -0.00004 0.00006 0.00002 -1.04324 D118 3.13187 -0.00000 -0.00005 0.00008 0.00003 3.13190 D119 -1.02206 -0.00000 -0.00003 0.00005 0.00002 -1.02204 D120 -3.06066 -0.00000 -0.00004 0.00008 0.00004 -3.06062 D121 1.11447 -0.00000 -0.00005 0.00010 0.00005 1.11452 D122 0.98266 -0.00000 0.00005 -0.00013 -0.00008 0.98258 D123 -1.12448 -0.00000 0.00005 -0.00012 -0.00008 -1.12456 D124 3.11590 -0.00000 0.00004 -0.00012 -0.00009 3.11581 D125 3.11182 -0.00000 0.00003 -0.00009 -0.00007 3.11175 D126 1.00468 -0.00000 0.00003 -0.00009 -0.00006 1.00462 D127 -1.03813 -0.00000 0.00002 -0.00009 -0.00007 -1.03820 D128 -1.12917 -0.00000 0.00003 -0.00010 -0.00007 -1.12924 D129 3.04688 0.00000 0.00003 -0.00010 -0.00007 3.04681 D130 1.00407 -0.00000 0.00003 -0.00010 -0.00007 1.00399 D131 -0.95701 0.00000 -0.00007 0.00009 0.00003 -0.95698 D132 1.14933 0.00000 -0.00004 0.00005 0.00001 1.14934 D133 -3.10627 0.00000 -0.00002 0.00005 0.00003 -3.10624 D134 1.14534 0.00000 -0.00006 0.00008 0.00002 1.14536 D135 -3.03151 -0.00000 -0.00003 0.00004 0.00001 -3.03150 D136 -1.00392 0.00000 -0.00001 0.00004 0.00002 -1.00390 D137 -3.09576 0.00000 -0.00005 0.00007 0.00002 -3.09574 D138 -0.98943 -0.00000 -0.00002 0.00003 0.00001 -0.98942 D139 1.03816 0.00000 -0.00000 0.00003 0.00002 1.03818 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001127 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-1.151094D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5382 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5175 -DE/DX = 0.0 ! ! R3 R(1,38) 1.1011 -DE/DX = 0.0 ! ! R4 R(1,39) 1.0965 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5322 -DE/DX = 0.0 ! ! R6 R(2,36) 1.0994 -DE/DX = 0.0 ! ! R7 R(2,37) 1.0976 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5355 -DE/DX = 0.0 ! ! R9 R(3,34) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,35) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5607 -DE/DX = 0.0 ! ! R12 R(4,32) 1.0997 -DE/DX = 0.0 ! ! R13 R(4,33) 1.0969 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5352 -DE/DX = 0.0 ! ! R15 R(5,10) 1.5704 -DE/DX = 0.0 ! ! R16 R(5,28) 1.5514 -DE/DX = 0.0 ! ! R17 R(6,7) 1.3387 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5013 -DE/DX = 0.0 ! ! R19 R(7,27) 1.091 -DE/DX = 0.0 ! ! R20 R(8,9) 1.5356 -DE/DX = 0.0 ! ! R21 R(8,25) 1.1032 -DE/DX = 0.0 ! ! R22 R(8,26) 1.1001 -DE/DX = 0.0 ! ! R23 R(9,10) 1.5469 -DE/DX = 0.0 ! ! R24 R(9,18) 1.5415 -DE/DX = 0.0 ! ! R25 R(9,24) 1.1012 -DE/DX = 0.0 ! ! R26 R(10,11) 1.5452 -DE/DX = 0.0 ! ! R27 R(10,23) 1.1029 -DE/DX = 0.0 ! ! R28 R(11,12) 1.0966 -DE/DX = 0.0 ! ! R29 R(11,13) 1.0982 -DE/DX = 0.0 ! ! R30 R(11,14) 1.5352 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0978 -DE/DX = 0.0 ! ! R32 R(14,16) 1.1002 -DE/DX = 0.0 ! ! R33 R(14,17) 1.533 -DE/DX = 0.0 ! ! R34 R(17,18) 1.5323 -DE/DX = 0.0 ! ! R35 R(17,21) 1.1002 -DE/DX = 0.0 ! ! R36 R(17,22) 1.0977 -DE/DX = 0.0 ! ! R37 R(18,19) 1.101 -DE/DX = 0.0 ! ! R38 R(18,20) 1.0988 -DE/DX = 0.0 ! ! R39 R(28,29) 1.0937 -DE/DX = 0.0 ! ! R40 R(28,30) 1.0953 -DE/DX = 0.0 ! ! R41 R(28,31) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.4022 -DE/DX = 0.0 ! ! A2 A(2,1,38) 108.1246 -DE/DX = 0.0 ! ! A3 A(2,1,39) 110.5452 -DE/DX = 0.0 ! ! A4 A(6,1,38) 109.9325 -DE/DX = 0.0 ! ! A5 A(6,1,39) 109.5018 -DE/DX = 0.0 ! ! A6 A(38,1,39) 106.1338 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.391 -DE/DX = 0.0 ! ! A8 A(1,2,36) 109.2038 -DE/DX = 0.0 ! ! A9 A(1,2,37) 110.1438 -DE/DX = 0.0 ! ! A10 A(3,2,36) 109.3172 -DE/DX = 0.0 ! ! A11 A(3,2,37) 110.8087 -DE/DX = 0.0 ! ! A12 A(36,2,37) 106.8964 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.9138 -DE/DX = 0.0 ! ! A14 A(2,3,34) 109.5787 -DE/DX = 0.0 ! ! A15 A(2,3,35) 110.4274 -DE/DX = 0.0 ! ! A16 A(4,3,34) 110.3332 -DE/DX = 0.0 ! ! A17 A(4,3,35) 109.2896 -DE/DX = 0.0 ! ! A18 A(34,3,35) 106.1914 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.8209 -DE/DX = 0.0 ! ! A20 A(3,4,32) 108.1068 -DE/DX = 0.0 ! ! A21 A(3,4,33) 109.5144 -DE/DX = 0.0 ! ! A22 A(5,4,32) 108.1204 -DE/DX = 0.0 ! ! A23 A(5,4,33) 109.4295 -DE/DX = 0.0 ! ! A24 A(32,4,33) 106.5094 -DE/DX = 0.0 ! ! A25 A(4,5,6) 108.2874 -DE/DX = 0.0 ! ! A26 A(4,5,10) 108.3179 -DE/DX = 0.0 ! ! A27 A(4,5,28) 109.4974 -DE/DX = 0.0 ! ! A28 A(6,5,10) 110.7489 -DE/DX = 0.0 ! ! A29 A(6,5,28) 108.6061 -DE/DX = 0.0 ! ! A30 A(10,5,28) 111.3284 -DE/DX = 0.0 ! ! A31 A(1,6,5) 116.7491 -DE/DX = 0.0 ! ! A32 A(1,6,7) 120.3611 -DE/DX = 0.0 ! ! A33 A(5,6,7) 122.8898 -DE/DX = 0.0 ! ! A34 A(6,7,8) 125.1761 -DE/DX = 0.0 ! ! A35 A(6,7,27) 118.5721 -DE/DX = 0.0 ! ! A36 A(8,7,27) 116.2514 -DE/DX = 0.0 ! ! A37 A(7,8,9) 113.3181 -DE/DX = 0.0 ! ! A38 A(7,8,25) 109.1896 -DE/DX = 0.0 ! ! A39 A(7,8,26) 109.8185 -DE/DX = 0.0 ! ! A40 A(9,8,25) 109.3885 -DE/DX = 0.0 ! ! A41 A(9,8,26) 109.7593 -DE/DX = 0.0 ! ! A42 A(25,8,26) 105.0336 -DE/DX = 0.0 ! ! A43 A(8,9,10) 110.707 -DE/DX = 0.0 ! ! A44 A(8,9,18) 110.1039 -DE/DX = 0.0 ! ! A45 A(8,9,24) 108.1195 -DE/DX = 0.0 ! ! A46 A(10,9,18) 111.9646 -DE/DX = 0.0 ! ! A47 A(10,9,24) 107.9584 -DE/DX = 0.0 ! ! A48 A(18,9,24) 107.844 -DE/DX = 0.0 ! ! A49 A(5,10,9) 112.9034 -DE/DX = 0.0 ! ! A50 A(5,10,11) 113.4053 -DE/DX = 0.0 ! ! A51 A(5,10,23) 106.0394 -DE/DX = 0.0 ! ! A52 A(9,10,11) 110.6942 -DE/DX = 0.0 ! ! A53 A(9,10,23) 106.176 -DE/DX = 0.0 ! ! A54 A(11,10,23) 107.0686 -DE/DX = 0.0 ! ! A55 A(10,11,12) 110.3514 -DE/DX = 0.0 ! ! A56 A(10,11,13) 109.5521 -DE/DX = 0.0 ! ! A57 A(10,11,14) 112.6346 -DE/DX = 0.0 ! ! A58 A(12,11,13) 106.4349 -DE/DX = 0.0 ! ! A59 A(12,11,14) 109.6684 -DE/DX = 0.0 ! ! A60 A(13,11,14) 107.9821 -DE/DX = 0.0 ! ! A61 A(11,14,15) 109.8532 -DE/DX = 0.0 ! ! A62 A(11,14,16) 109.7133 -DE/DX = 0.0 ! ! A63 A(11,14,17) 110.7162 -DE/DX = 0.0 ! ! A64 A(15,14,16) 106.5417 -DE/DX = 0.0 ! ! A65 A(15,14,17) 110.5758 -DE/DX = 0.0 ! ! A66 A(16,14,17) 109.3488 -DE/DX = 0.0 ! ! A67 A(14,17,18) 110.3325 -DE/DX = 0.0 ! ! A68 A(14,17,21) 109.2733 -DE/DX = 0.0 ! ! A69 A(14,17,22) 110.7101 -DE/DX = 0.0 ! ! A70 A(18,17,21) 109.7315 -DE/DX = 0.0 ! ! A71 A(18,17,22) 110.1718 -DE/DX = 0.0 ! ! A72 A(21,17,22) 106.5431 -DE/DX = 0.0 ! ! A73 A(9,18,17) 113.3561 -DE/DX = 0.0 ! ! A74 A(9,18,19) 108.4866 -DE/DX = 0.0 ! ! A75 A(9,18,20) 109.3062 -DE/DX = 0.0 ! ! A76 A(17,18,19) 108.6532 -DE/DX = 0.0 ! ! A77 A(17,18,20) 110.5733 -DE/DX = 0.0 ! ! A78 A(19,18,20) 106.1917 -DE/DX = 0.0 ! ! A79 A(5,28,29) 111.5645 -DE/DX = 0.0 ! ! A80 A(5,28,30) 111.1965 -DE/DX = 0.0 ! ! A81 A(5,28,31) 111.494 -DE/DX = 0.0 ! ! A82 A(29,28,30) 107.0759 -DE/DX = 0.0 ! ! A83 A(29,28,31) 107.1315 -DE/DX = 0.0 ! ! A84 A(30,28,31) 108.1591 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.4496 -DE/DX = 0.0 ! ! D2 D(6,1,2,36) 66.7611 -DE/DX = 0.0 ! ! D3 D(6,1,2,37) -176.1362 -DE/DX = 0.0 ! ! D4 D(38,1,2,3) 68.0789 -DE/DX = 0.0 ! ! D5 D(38,1,2,36) -171.7104 -DE/DX = 0.0 ! ! D6 D(38,1,2,37) -54.6078 -DE/DX = 0.0 ! ! D7 D(39,1,2,3) -176.1405 -DE/DX = 0.0 ! ! D8 D(39,1,2,36) -55.9298 -DE/DX = 0.0 ! ! D9 D(39,1,2,37) 61.1729 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 51.4781 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -128.6145 -DE/DX = 0.0 ! ! D12 D(38,1,6,5) -69.0129 -DE/DX = 0.0 ! ! D13 D(38,1,6,7) 110.8945 -DE/DX = 0.0 ! ! D14 D(39,1,6,5) 174.755 -DE/DX = 0.0 ! ! D15 D(39,1,6,7) -5.3376 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 55.7262 -DE/DX = 0.0 ! ! D17 D(1,2,3,34) -66.3284 -DE/DX = 0.0 ! ! D18 D(1,2,3,35) 177.038 -DE/DX = 0.0 ! ! D19 D(36,2,3,4) -64.4164 -DE/DX = 0.0 ! ! D20 D(36,2,3,34) 173.5291 -DE/DX = 0.0 ! ! D21 D(36,2,3,35) 56.8954 -DE/DX = 0.0 ! ! D22 D(37,2,3,4) 178.0229 -DE/DX = 0.0 ! ! D23 D(37,2,3,34) 55.9684 -DE/DX = 0.0 ! ! D24 D(37,2,3,35) -60.6652 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -56.0297 -DE/DX = 0.0 ! ! D26 D(2,3,4,32) 64.751 -DE/DX = 0.0 ! ! D27 D(2,3,4,33) -179.5857 -DE/DX = 0.0 ! ! D28 D(34,3,4,5) 65.5836 -DE/DX = 0.0 ! ! D29 D(34,3,4,32) -173.6357 -DE/DX = 0.0 ! ! D30 D(34,3,4,33) -57.9724 -DE/DX = 0.0 ! ! D31 D(35,3,4,5) -178.0084 -DE/DX = 0.0 ! ! D32 D(35,3,4,32) -57.2276 -DE/DX = 0.0 ! ! D33 D(35,3,4,33) 58.4356 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 49.6427 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) 169.8044 -DE/DX = 0.0 ! ! D36 D(3,4,5,28) -68.618 -DE/DX = 0.0 ! ! D37 D(32,4,5,6) -71.1306 -DE/DX = 0.0 ! ! D38 D(32,4,5,10) 49.0311 -DE/DX = 0.0 ! ! D39 D(32,4,5,28) 170.6087 -DE/DX = 0.0 ! ! D40 D(33,4,5,6) 173.2439 -DE/DX = 0.0 ! ! D41 D(33,4,5,10) -66.5943 -DE/DX = 0.0 ! ! D42 D(33,4,5,28) 54.9832 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) -47.5044 -DE/DX = 0.0 ! ! D44 D(4,5,6,7) 132.5907 -DE/DX = 0.0 ! ! D45 D(10,5,6,1) -166.1352 -DE/DX = 0.0 ! ! D46 D(10,5,6,7) 13.96 -DE/DX = 0.0 ! ! D47 D(28,5,6,1) 71.3221 -DE/DX = 0.0 ! ! D48 D(28,5,6,7) -108.5827 -DE/DX = 0.0 ! ! D49 D(4,5,10,9) -161.5883 -DE/DX = 0.0 ! ! D50 D(4,5,10,11) 71.4778 -DE/DX = 0.0 ! ! D51 D(4,5,10,23) -45.7304 -DE/DX = 0.0 ! ! D52 D(6,5,10,9) -42.9761 -DE/DX = 0.0 ! ! D53 D(6,5,10,11) -169.9099 -DE/DX = 0.0 ! ! D54 D(6,5,10,23) 72.8818 -DE/DX = 0.0 ! ! D55 D(28,5,10,9) 77.9677 -DE/DX = 0.0 ! ! D56 D(28,5,10,11) -48.9661 -DE/DX = 0.0 ! ! D57 D(28,5,10,23) -166.1744 -DE/DX = 0.0 ! ! D58 D(4,5,28,29) 67.8753 -DE/DX = 0.0 ! ! D59 D(4,5,28,30) -172.6581 -DE/DX = 0.0 ! ! D60 D(4,5,28,31) -51.863 -DE/DX = 0.0 ! ! D61 D(6,5,28,29) -50.1868 -DE/DX = 0.0 ! ! D62 D(6,5,28,30) 69.2798 -DE/DX = 0.0 ! ! D63 D(6,5,28,31) -169.9251 -DE/DX = 0.0 ! ! D64 D(10,5,28,29) -172.3778 -DE/DX = 0.0 ! ! D65 D(10,5,28,30) -52.9112 -DE/DX = 0.0 ! ! D66 D(10,5,28,31) 67.8839 -DE/DX = 0.0 ! ! D67 D(1,6,7,8) -178.8976 -DE/DX = 0.0 ! ! D68 D(1,6,7,27) 1.3644 -DE/DX = 0.0 ! ! D69 D(5,6,7,8) 1.004 -DE/DX = 0.0 ! ! D70 D(5,6,7,27) -178.7341 -DE/DX = 0.0 ! ! D71 D(6,7,8,9) 13.0929 -DE/DX = 0.0 ! ! D72 D(6,7,8,25) -109.1009 -DE/DX = 0.0 ! ! D73 D(6,7,8,26) 136.231 -DE/DX = 0.0 ! ! D74 D(27,7,8,9) -167.1636 -DE/DX = 0.0 ! ! D75 D(27,7,8,25) 70.6426 -DE/DX = 0.0 ! ! D76 D(27,7,8,26) -44.0256 -DE/DX = 0.0 ! ! D77 D(7,8,9,10) -41.2554 -DE/DX = 0.0 ! ! D78 D(7,8,9,18) -165.6 -DE/DX = 0.0 ! ! D79 D(7,8,9,24) 76.8121 -DE/DX = 0.0 ! ! D80 D(25,8,9,10) 80.8275 -DE/DX = 0.0 ! ! D81 D(25,8,9,18) -43.5171 -DE/DX = 0.0 ! ! D82 D(25,8,9,24) -161.1049 -DE/DX = 0.0 ! ! D83 D(26,8,9,10) -164.426 -DE/DX = 0.0 ! ! D84 D(26,8,9,18) 71.2293 -DE/DX = 0.0 ! ! D85 D(26,8,9,24) -46.3585 -DE/DX = 0.0 ! ! D86 D(8,9,10,5) 57.6767 -DE/DX = 0.0 ! ! D87 D(8,9,10,11) -173.9657 -DE/DX = 0.0 ! ! D88 D(8,9,10,23) -58.0997 -DE/DX = 0.0 ! ! D89 D(18,9,10,5) -179.0472 -DE/DX = 0.0 ! ! D90 D(18,9,10,11) -50.6896 -DE/DX = 0.0 ! ! D91 D(18,9,10,23) 65.1764 -DE/DX = 0.0 ! ! D92 D(24,9,10,5) -60.4891 -DE/DX = 0.0 ! ! D93 D(24,9,10,11) 67.8685 -DE/DX = 0.0 ! ! D94 D(24,9,10,23) -176.2655 -DE/DX = 0.0 ! ! D95 D(8,9,18,17) 176.0856 -DE/DX = 0.0 ! ! D96 D(8,9,18,19) 55.3072 -DE/DX = 0.0 ! ! D97 D(8,9,18,20) -60.0758 -DE/DX = 0.0 ! ! D98 D(10,9,18,17) 52.4698 -DE/DX = 0.0 ! ! D99 D(10,9,18,19) -68.3085 -DE/DX = 0.0 ! ! D100 D(10,9,18,20) 176.3084 -DE/DX = 0.0 ! ! D101 D(24,9,18,17) -66.1561 -DE/DX = 0.0 ! ! D102 D(24,9,18,19) 173.0656 -DE/DX = 0.0 ! ! D103 D(24,9,18,20) 57.6825 -DE/DX = 0.0 ! ! D104 D(5,10,11,12) -55.0028 -DE/DX = 0.0 ! ! D105 D(5,10,11,13) 61.8668 -DE/DX = 0.0 ! ! D106 D(5,10,11,14) -177.9324 -DE/DX = 0.0 ! ! D107 D(9,10,11,12) 176.9122 -DE/DX = 0.0 ! ! D108 D(9,10,11,13) -66.2182 -DE/DX = 0.0 ! ! D109 D(9,10,11,14) 53.9826 -DE/DX = 0.0 ! ! D110 D(23,10,11,12) 61.6027 -DE/DX = 0.0 ! ! D111 D(23,10,11,13) 178.4722 -DE/DX = 0.0 ! ! D112 D(23,10,11,14) -61.3269 -DE/DX = 0.0 ! ! D113 D(10,11,14,15) -179.6606 -DE/DX = 0.0 ! ! D114 D(10,11,14,16) 63.5363 -DE/DX = 0.0 ! ! D115 D(10,11,14,17) -57.2464 -DE/DX = 0.0 ! ! D116 D(12,11,14,15) 57.0285 -DE/DX = 0.0 ! ! D117 D(12,11,14,16) -59.7746 -DE/DX = 0.0 ! ! D118 D(12,11,14,17) 179.4427 -DE/DX = 0.0 ! ! D119 D(13,11,14,15) -58.5596 -DE/DX = 0.0 ! ! D120 D(13,11,14,16) -175.3626 -DE/DX = 0.0 ! ! D121 D(13,11,14,17) 63.8547 -DE/DX = 0.0 ! ! D122 D(11,14,17,18) 56.3024 -DE/DX = 0.0 ! ! D123 D(11,14,17,21) -64.4279 -DE/DX = 0.0 ! ! D124 D(11,14,17,22) 178.5277 -DE/DX = 0.0 ! ! D125 D(15,14,17,18) 178.2941 -DE/DX = 0.0 ! ! D126 D(15,14,17,21) 57.5639 -DE/DX = 0.0 ! ! D127 D(15,14,17,22) -59.4805 -DE/DX = 0.0 ! ! D128 D(16,14,17,18) -64.6964 -DE/DX = 0.0 ! ! D129 D(16,14,17,21) 174.5733 -DE/DX = 0.0 ! ! D130 D(16,14,17,22) 57.5289 -DE/DX = 0.0 ! ! D131 D(14,17,18,9) -54.8324 -DE/DX = 0.0 ! ! D132 D(14,17,18,19) 65.8518 -DE/DX = 0.0 ! ! D133 D(14,17,18,20) -177.9763 -DE/DX = 0.0 ! ! D134 D(21,17,18,9) 65.6234 -DE/DX = 0.0 ! ! D135 D(21,17,18,19) -173.6924 -DE/DX = 0.0 ! ! D136 D(21,17,18,20) -57.5205 -DE/DX = 0.0 ! ! D137 D(22,17,18,9) -177.3741 -DE/DX = 0.0 ! ! D138 D(22,17,18,19) -56.6899 -DE/DX = 0.0 ! ! D139 D(22,17,18,20) 59.482 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011511 0.005884 0.013206 2 6 0 0.005305 -0.020985 1.551123 3 6 0 1.446837 0.005042 2.069795 4 6 0 2.206604 1.219213 1.516441 5 6 0 2.227605 1.325011 -0.040502 6 6 0 0.789836 1.163071 -0.553778 7 6 0 0.243783 1.985495 -1.457989 8 6 0 0.942857 3.145691 -2.105394 9 6 0 2.462521 3.139554 -1.884981 10 6 0 2.802793 2.732950 -0.431826 11 6 0 4.318706 2.872009 -0.166629 12 1 0 4.546124 2.635271 0.879710 13 1 0 4.867049 2.141776 -0.776673 14 6 0 4.852323 4.270434 -0.507739 15 1 0 5.930877 4.316698 -0.308642 16 1 0 4.380482 5.017727 0.147550 17 6 0 4.559073 4.620688 -1.971102 18 6 0 3.056914 4.513242 -2.253539 19 1 0 2.533005 5.287678 -1.672154 20 1 0 2.846353 4.728482 -3.310234 21 1 0 5.110629 3.930934 -2.627142 22 1 0 4.917428 5.630895 -2.207789 23 1 0 2.292045 3.462396 0.218955 24 1 0 2.903411 2.389110 -2.559632 25 1 0 0.520044 4.087206 -1.715614 26 1 0 0.723453 3.159041 -3.183281 27 1 0 -0.791733 1.817668 -1.757837 28 6 0 3.094161 0.178935 -0.625743 29 1 0 2.626772 -0.797700 -0.470919 30 1 0 3.235085 0.300572 -1.705149 31 1 0 4.082219 0.142107 -0.154496 32 1 0 1.733899 2.128709 1.914694 33 1 0 3.235877 1.211291 1.895540 34 1 0 1.956973 -0.926149 1.786554 35 1 0 1.458700 0.039052 3.166980 36 1 0 -0.534863 0.856606 1.934048 37 1 0 -0.525669 -0.908157 1.919494 38 1 0 0.398993 -0.948875 -0.350568 39 1 0 -1.041505 0.056471 -0.359557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538243 0.000000 3 C 2.521178 1.532225 0.000000 4 C 2.941413 2.526858 1.535467 0.000000 5 C 2.599350 3.046899 2.608691 1.560675 0.000000 6 C 1.517468 2.539308 2.942077 2.509220 1.535206 7 C 2.479607 3.624581 4.220758 3.645146 2.526076 8 C 3.906107 4.927165 5.248797 4.292558 3.037964 9 C 4.420842 5.275768 5.147527 3.914444 2.598048 10 C 3.944014 4.397975 3.941853 2.538224 1.570436 11 C 5.195940 5.470422 4.633435 3.166296 2.604192 12 H 5.332593 5.303352 4.235563 2.807847 2.817642 13 H 5.383891 5.807988 4.936178 3.631454 2.859321 14 C 6.489580 6.793289 6.036107 4.517420 3.972779 15 H 7.348379 7.575396 6.659876 5.176442 4.768261 16 H 6.665299 6.819150 6.117868 4.585664 4.278597 17 C 6.791475 7.395134 6.878884 5.409907 4.474868 18 C 5.905052 6.659353 6.450382 5.078031 3.968640 19 H 6.100193 6.705273 6.564160 5.179390 4.296311 20 H 6.443259 7.366261 7.294810 6.001753 4.760002 21 H 6.972358 7.690247 7.134229 5.740738 4.668337 22 H 7.801795 8.378671 7.873560 6.378197 5.520228 23 H 4.158867 4.374677 4.011643 2.592805 2.154039 24 H 4.560267 5.577265 5.407123 4.297507 2.816920 25 H 4.464142 5.273875 5.643787 4.638539 3.653968 26 H 4.549737 5.748294 6.169749 5.296230 3.937410 27 H 2.651020 3.868479 4.790363 4.479851 3.508326 28 C 3.175437 3.784144 3.163833 2.541434 1.551424 29 H 2.800117 3.400592 2.914080 2.862529 2.202383 30 H 3.685102 4.597628 4.187526 3.504328 2.198986 31 H 4.099427 4.422325 3.451303 2.733151 2.202691 32 H 3.341930 2.782338 2.148586 1.099654 2.170822 33 H 3.942298 3.474727 2.164732 1.096897 2.185819 34 H 2.808625 2.164199 1.098900 2.176662 2.911889 35 H 3.479786 2.174157 1.097776 2.162503 3.540176 36 H 2.165008 1.099354 2.161186 2.796698 3.427751 37 H 2.175721 1.097590 2.178831 3.486183 4.050820 38 H 1.101095 2.152300 2.804655 3.384344 2.934368 39 H 1.096539 2.180024 3.477965 3.927027 3.521089 6 7 8 9 10 6 C 0.000000 7 C 1.338714 0.000000 8 C 2.522243 1.501297 0.000000 9 C 2.911437 2.537119 1.535577 0.000000 10 C 2.555658 2.856612 2.535852 1.546858 0.000000 11 C 3.939959 4.365606 3.902571 2.543567 1.545205 12 H 4.281584 4.939351 4.706900 3.498459 2.183774 13 H 4.198954 4.675810 4.262935 2.829427 2.174754 14 C 5.114844 5.230924 4.370523 2.981080 2.563239 15 H 6.036204 6.252883 5.429541 3.987481 3.508324 16 H 5.314412 5.374427 4.516363 3.367089 2.836368 17 C 5.307643 5.082249 3.907770 2.568405 3.002906 18 C 4.387765 3.864727 2.522177 1.541479 2.559816 19 H 4.615386 4.023781 2.702661 2.159792 2.852690 20 H 4.953734 4.210483 2.753210 2.168725 3.502754 21 H 5.534362 5.370088 4.273073 2.861741 3.403041 22 H 6.303509 5.974454 4.688703 3.512485 4.002975 23 H 2.853181 3.031296 2.706142 2.135377 1.102938 24 H 3.161301 2.906914 2.150004 1.101229 2.157755 25 H 3.158040 2.135387 1.103245 2.167936 2.948401 26 H 3.301907 2.141011 1.100072 2.170328 3.475013 27 H 2.092754 1.091040 2.212068 3.514786 3.939120 28 C 2.506714 3.475766 3.952102 3.278706 2.577885 29 H 2.688089 3.794617 4.588835 4.186707 3.535251 30 H 2.837042 3.442085 3.675487 2.947713 2.779332 31 H 3.470098 4.453175 4.762678 3.821346 2.902810 32 H 2.813728 3.689979 4.221505 3.998778 2.648358 33 H 3.461878 4.560502 5.000731 4.313770 2.814185 34 H 3.347268 4.683989 5.723248 5.501426 4.361837 35 H 3.943962 5.162849 6.141272 6.011911 4.692023 36 H 2.835141 3.658770 4.872439 5.364806 4.500886 37 H 3.483907 4.513610 5.898303 6.307716 5.464890 38 H 2.157398 3.140223 4.487836 4.829889 4.397805 39 H 2.148509 2.565083 4.065577 4.910246 4.684804 11 12 13 14 15 11 C 0.000000 12 H 1.096626 0.000000 13 H 1.098214 1.757878 0.000000 14 C 1.535153 2.166225 2.145630 0.000000 15 H 2.169422 2.481313 2.465983 1.097751 0.000000 16 H 2.169477 2.497917 3.059743 1.100221 1.761612 17 C 2.524238 3.474072 2.768847 1.533006 2.176702 18 C 2.939551 3.944841 3.328899 2.516002 3.475761 19 H 3.360178 4.195226 4.018252 2.787452 3.787809 20 H 3.936569 4.982609 4.146467 3.476738 4.323588 21 H 2.793312 3.780928 2.585470 2.161909 2.489390 22 H 3.483713 4.317902 3.771549 2.178363 2.522093 23 H 2.145830 2.490302 3.060385 2.781373 3.774823 24 H 2.821828 3.819447 2.663830 3.398220 4.236520 25 H 4.278538 5.005312 4.854148 4.501242 5.595476 26 H 4.701959 5.603129 4.898569 5.043936 6.059784 27 H 5.455288 6.009813 5.752351 6.279664 7.317022 28 C 2.993818 3.226171 2.649275 4.454820 5.026788 29 H 4.052406 4.158534 3.708483 5.535378 6.091019 30 H 3.186466 3.721712 2.629715 4.450736 5.034560 31 H 2.740153 2.738733 2.236456 4.214371 4.568206 32 H 3.400828 3.039146 4.130406 4.492187 5.229258 33 H 2.860601 2.185492 3.266074 4.212719 4.665296 34 H 4.880442 4.495530 4.944779 6.375838 6.904289 35 H 5.226684 4.637257 5.620559 6.551704 7.097786 36 H 5.659666 5.485591 6.179022 6.829225 7.668617 37 H 6.489186 6.273765 6.756686 7.850609 8.599458 38 H 5.476964 5.617685 5.449515 6.862801 7.637392 39 H 6.057750 6.277547 6.279609 7.246837 8.171061 16 17 18 19 20 16 H 0.000000 17 C 2.162920 0.000000 18 C 2.787752 1.532252 0.000000 19 H 2.607176 2.153879 1.101018 0.000000 20 H 3.793875 2.176764 1.098759 1.759033 0.000000 21 H 3.068086 1.100165 2.167120 3.065437 2.495925 22 H 2.492371 1.097705 2.170887 2.467828 2.513779 23 H 2.604942 3.358185 2.793300 2.639320 3.790173 24 H 4.052184 2.840338 2.151556 3.053934 2.457503 25 H 4.386368 4.082111 2.628037 2.344149 2.892363 26 H 5.284223 4.279926 2.853651 3.176331 2.643098 27 H 6.373593 6.044297 4.724820 4.806475 4.911054 28 C 5.066213 4.866737 4.630046 5.244915 5.288316 29 H 6.105505 5.945020 5.618617 6.203514 6.216801 30 H 5.195765 4.526265 4.251948 5.036391 4.725865 31 H 4.894064 4.856453 4.956213 5.583928 5.702709 32 H 4.298096 5.412115 4.981017 4.845941 5.941065 33 H 4.342181 5.322194 5.305635 5.462545 6.294636 34 H 6.624907 7.187371 6.864342 7.134853 7.664405 35 H 6.514673 7.550072 7.207960 7.219379 8.116073 36 H 6.683346 7.440880 6.618741 6.484667 7.343470 37 H 7.894694 8.459283 7.722737 7.787413 8.395969 38 H 7.190321 7.138097 6.365576 6.722737 6.854311 39 H 7.366760 7.402407 6.344053 6.470360 6.756451 21 22 23 24 25 21 H 0.000000 22 H 1.761547 0.000000 23 H 4.032892 4.181401 0.000000 24 H 2.693249 3.832652 3.040766 0.000000 25 H 4.682817 4.686384 2.696837 3.045708 0.000000 26 H 4.489145 4.964985 3.758685 2.394567 1.748403 27 H 6.329255 6.880238 4.015287 3.824070 2.621707 28 C 4.706298 5.962469 3.483966 2.942989 4.805047 29 H 5.760107 7.042063 4.328554 3.820342 5.463504 30 H 4.188945 5.612064 3.819506 2.280820 4.659416 31 H 4.639700 5.919491 3.790581 3.496182 5.539854 32 H 5.939579 6.276547 2.228403 4.631972 4.299802 33 H 5.600518 6.260816 2.961288 4.620211 5.356031 34 H 7.281313 8.228845 4.672148 5.547614 6.282012 35 H 7.877511 8.492329 4.593974 6.356418 6.411579 36 H 7.882102 8.347223 4.209880 5.862035 4.986947 37 H 8.709567 9.456266 5.471113 6.533998 6.265874 38 H 7.155057 8.195053 4.833975 4.721675 5.219206 39 H 7.615915 8.366543 4.800787 5.083689 4.530359 26 27 28 29 30 26 H 0.000000 27 H 2.475270 0.000000 28 C 4.587187 4.366607 0.000000 29 H 5.160943 4.492492 1.093727 0.000000 30 H 4.082158 4.303443 1.095341 1.760560 0.000000 31 H 5.436611 5.397557 1.095303 1.761161 1.774055 32 H 5.298296 4.468003 3.479332 3.879721 4.324223 33 H 5.991697 5.471426 2.728133 3.163412 3.714077 34 H 6.550543 5.258006 2.886795 2.358243 3.915406 35 H 7.113420 5.699276 4.132681 3.911375 5.192454 36 H 5.750794 3.823564 4.492391 4.303083 5.269292 37 H 6.643848 4.585158 4.556662 3.957797 5.361188 38 H 5.000451 3.324454 2.934554 2.236143 3.382222 39 H 4.551312 2.262607 4.146032 3.768058 4.489925 31 32 33 34 35 31 H 0.000000 32 H 3.707120 0.000000 33 H 2.462132 1.760103 0.000000 34 H 3.070100 3.065671 2.493216 0.000000 35 H 4.233872 2.451656 2.479731 1.756550 0.000000 36 H 5.117613 2.601134 3.787580 3.067444 2.482500 37 H 5.161116 3.785264 4.317623 2.486264 2.528072 38 H 3.846406 4.047827 4.214170 2.644826 3.804225 39 H 5.128540 4.143579 4.971425 3.816045 4.322937 36 37 38 39 36 H 0.000000 37 H 1.764847 0.000000 38 H 3.057993 2.451497 0.000000 39 H 2.481436 2.527977 1.756654 0.000000 Stoichiometry C15H24 Framework group C1[X(C15H24)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916444 0.989360 0.282609 2 6 0 3.600315 -0.039074 -0.634362 3 6 0 3.001023 -1.432013 -0.414625 4 6 0 1.479608 -1.412913 -0.620994 5 6 0 0.710757 -0.385901 0.267724 6 6 0 1.405748 0.977006 0.139940 7 6 0 0.737928 2.115387 -0.084245 8 6 0 -0.752790 2.231393 -0.219136 9 6 0 -1.504112 0.971736 0.235591 10 6 0 -0.772154 -0.304275 -0.242745 11 6 0 -1.603696 -1.565290 0.082890 12 1 0 -1.106136 -2.461403 -0.306989 13 1 0 -1.665957 -1.693396 1.171828 14 6 0 -3.034591 -1.487885 -0.467785 15 1 0 -3.584666 -2.401125 -0.206122 16 1 0 -3.007373 -1.442618 -1.566737 17 6 0 -3.757825 -0.249455 0.073813 18 6 0 -2.963758 1.018337 -0.257783 19 1 0 -2.958810 1.155102 -1.350263 20 1 0 -3.460217 1.905155 0.159773 21 1 0 -3.870486 -0.342600 1.164224 22 1 0 -4.772010 -0.180058 -0.340397 23 1 0 -0.712561 -0.230648 -1.341607 24 1 0 -1.520249 0.961335 1.336652 25 1 0 -1.005896 2.449249 -1.270623 26 1 0 -1.111807 3.103386 0.347339 27 1 0 1.305049 3.042127 -0.183712 28 6 0 0.772928 -0.836100 1.751089 29 1 0 1.788788 -0.765897 2.150261 30 1 0 0.135113 -0.208260 2.382581 31 1 0 0.451305 -1.876510 1.868542 32 1 0 1.280685 -1.169658 -1.674794 33 1 0 1.074160 -2.417878 -0.451170 34 1 0 3.244627 -1.782123 0.598124 35 1 0 3.451643 -2.156340 -1.105570 36 1 0 3.454910 0.258130 -1.682744 37 1 0 4.682660 -0.047098 -0.452236 38 1 0 3.197159 0.761110 1.322567 39 1 0 3.295113 1.998134 0.079180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1456165 0.4353208 0.3564105 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19168 -10.17748 -10.17727 -10.17542 -10.17468 Alpha occ. eigenvalues -- -10.17466 -10.17445 -10.17395 -10.17342 -10.17315 Alpha occ. eigenvalues -- -10.17306 -10.17250 -10.17135 -10.16776 -10.16762 Alpha occ. eigenvalues -- -0.85088 -0.81602 -0.78017 -0.76536 -0.73989 Alpha occ. eigenvalues -- -0.71590 -0.70072 -0.67072 -0.61909 -0.61386 Alpha occ. eigenvalues -- -0.59253 -0.57177 -0.55049 -0.54234 -0.49117 Alpha occ. eigenvalues -- -0.47363 -0.45366 -0.44666 -0.44366 -0.43850 Alpha occ. eigenvalues -- -0.43294 -0.41079 -0.40923 -0.39818 -0.39242 Alpha occ. eigenvalues -- -0.38625 -0.37615 -0.37422 -0.35627 -0.35128 Alpha occ. eigenvalues -- -0.34699 -0.33697 -0.33550 -0.32702 -0.32473 Alpha occ. eigenvalues -- -0.31700 -0.31309 -0.30577 -0.30196 -0.27320 Alpha occ. eigenvalues -- -0.26766 -0.22284 Alpha virt. eigenvalues -- 0.03407 0.08575 0.09753 0.10012 0.10775 Alpha virt. eigenvalues -- 0.12065 0.12670 0.13970 0.14136 0.14939 Alpha virt. eigenvalues -- 0.15786 0.16129 0.16638 0.17089 0.17608 Alpha virt. eigenvalues -- 0.17868 0.18072 0.18366 0.18709 0.19752 Alpha virt. eigenvalues -- 0.20180 0.20660 0.20680 0.21184 0.22767 Alpha virt. eigenvalues -- 0.23355 0.23568 0.24596 0.25388 0.25809 Alpha virt. eigenvalues -- 0.26556 0.27220 0.27562 0.28012 0.28781 Alpha virt. eigenvalues -- 0.30089 0.30618 0.30907 0.32561 0.33019 Alpha virt. eigenvalues -- 0.39301 0.46683 0.50640 0.50987 0.51702 Alpha virt. eigenvalues -- 0.52953 0.53873 0.54406 0.54909 0.55704 Alpha virt. eigenvalues -- 0.57045 0.57160 0.59253 0.60438 0.61871 Alpha virt. eigenvalues -- 0.62913 0.63917 0.64568 0.65611 0.66318 Alpha virt. eigenvalues -- 0.67039 0.67506 0.68958 0.69093 0.69903 Alpha virt. eigenvalues -- 0.71777 0.73374 0.75181 0.75623 0.77511 Alpha virt. eigenvalues -- 0.78487 0.80353 0.81355 0.82262 0.83202 Alpha virt. eigenvalues -- 0.83575 0.84770 0.84923 0.85298 0.86096 Alpha virt. eigenvalues -- 0.87358 0.88327 0.88702 0.89216 0.89674 Alpha virt. eigenvalues -- 0.90249 0.91077 0.92809 0.93041 0.93608 Alpha virt. eigenvalues -- 0.94263 0.94994 0.96146 0.96267 0.96796 Alpha virt. eigenvalues -- 0.97742 0.97774 0.98404 0.99242 1.01326 Alpha virt. eigenvalues -- 1.02345 1.03017 1.04292 1.06283 1.07996 Alpha virt. eigenvalues -- 1.12261 1.13941 1.15213 1.17652 1.19979 Alpha virt. eigenvalues -- 1.20805 1.22520 1.25416 1.27228 1.28855 Alpha virt. eigenvalues -- 1.36042 1.37908 1.39961 1.42287 1.45161 Alpha virt. eigenvalues -- 1.48221 1.50757 1.54585 1.57297 1.59317 Alpha virt. eigenvalues -- 1.61786 1.65092 1.66888 1.68133 1.71349 Alpha virt. eigenvalues -- 1.71825 1.72852 1.74770 1.78055 1.79290 Alpha virt. eigenvalues -- 1.80994 1.83412 1.85079 1.86103 1.88019 Alpha virt. eigenvalues -- 1.88226 1.88970 1.90479 1.90816 1.93130 Alpha virt. eigenvalues -- 1.95128 1.96685 1.97836 1.98693 1.99167 Alpha virt. eigenvalues -- 2.00172 2.00587 2.03006 2.03268 2.04561 Alpha virt. eigenvalues -- 2.05530 2.06135 2.10165 2.10538 2.12357 Alpha virt. eigenvalues -- 2.12745 2.15889 2.16879 2.17617 2.19094 Alpha virt. eigenvalues -- 2.24138 2.28072 2.29343 2.30029 2.31684 Alpha virt. eigenvalues -- 2.32386 2.34485 2.37086 2.37573 2.38002 Alpha virt. eigenvalues -- 2.40548 2.41947 2.42375 2.43059 2.43853 Alpha virt. eigenvalues -- 2.45079 2.47462 2.49834 2.53381 2.54485 Alpha virt. eigenvalues -- 2.58185 2.61138 2.63338 2.64807 2.66304 Alpha virt. eigenvalues -- 2.69002 2.73493 2.74587 2.76756 2.78227 Alpha virt. eigenvalues -- 2.80510 2.83505 2.88089 2.93925 3.00898 Alpha virt. eigenvalues -- 3.12186 4.12472 4.17639 4.18456 4.25406 Alpha virt. eigenvalues -- 4.27322 4.30417 4.33286 4.41660 4.47020 Alpha virt. eigenvalues -- 4.55759 4.57230 4.60165 4.61248 4.70215 Alpha virt. eigenvalues -- 4.81417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135942 0.356923 -0.047018 -0.016956 -0.061767 0.369247 2 C 0.356923 5.023674 0.384369 -0.043878 -0.009946 -0.035740 3 C -0.047018 0.384369 5.017772 0.367775 -0.032111 -0.016536 4 C 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0.000000 0.000000 0.000000 18 C -0.000000 -0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 23 H 0.000000 -0.000001 0.000002 24 H -0.000000 -0.000011 0.000001 25 H -0.000000 -0.000008 0.000003 26 H 0.000000 0.000022 -0.000020 27 H -0.000024 0.000266 0.009544 28 C -0.000024 0.000745 0.000075 29 H -0.000003 0.004348 -0.000118 30 H -0.000001 0.000115 -0.000015 31 H -0.000002 -0.000172 0.000004 32 H -0.000005 0.000132 -0.000031 33 H -0.000161 -0.000003 0.000014 34 H -0.003934 0.003981 -0.000003 35 H -0.002453 -0.000038 -0.000164 36 H -0.036687 0.006370 -0.004399 37 H 0.613558 -0.004293 -0.001999 38 H -0.004293 0.620058 -0.035013 39 H -0.001999 -0.035013 0.600269 Mulliken charges: 1 1 C -0.336463 2 C -0.252930 3 C -0.267682 4 C -0.274979 5 C 0.042663 6 C 0.188446 7 C -0.205267 8 C -0.298761 9 C -0.092731 10 C -0.094075 11 C -0.276833 12 H 0.131356 13 H 0.131140 14 C -0.259118 15 H 0.127466 16 H 0.126190 17 C -0.257706 18 C -0.262587 19 H 0.123059 20 H 0.126843 21 H 0.125895 22 H 0.128204 23 H 0.110813 24 H 0.119242 25 H 0.136899 26 H 0.135139 27 H 0.108744 28 C -0.469402 29 H 0.144439 30 H 0.147191 31 H 0.142934 32 H 0.128560 33 H 0.130171 34 H 0.130792 35 H 0.130709 36 H 0.130985 37 H 0.127811 38 H 0.137669 39 H 0.135172 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063622 2 C 0.005866 3 C -0.006181 4 C -0.016248 5 C 0.042663 6 C 0.188446 7 C -0.096523 8 C -0.026723 9 C 0.026512 10 C 0.016738 11 C -0.014338 14 C -0.005461 17 C -0.003607 18 C -0.012684 28 C -0.034838 Electronic spatial extent (au): = 3406.7679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0268 Y= -0.2108 Z= 0.0256 Tot= 0.2140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.0473 YY= -94.2818 ZZ= -94.9680 XY= -0.5484 XZ= 0.0779 YZ= -0.1761 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3850 YY= 0.1506 ZZ= -0.5356 XY= -0.5484 XZ= 0.0779 YZ= -0.1761 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8397 YYY= 2.6163 ZZZ= -1.4179 XYY= -0.0663 XXY= 0.8427 XXZ= 1.6159 XZZ= -1.3789 YZZ= -1.1184 YYZ= -0.2644 XYZ= -0.2226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3180.1942 YYYY= -1118.6265 ZZZZ= -409.9858 XXXY= 2.0425 XXXZ= 7.8217 YYYX= 4.1882 YYYZ= -0.3616 ZZZX= -1.1964 ZZZY= 1.1441 XXYY= -718.9103 XXZZ= -596.0256 YYZZ= -262.2340 XXYZ= 0.0570 YYXZ= -6.2521 ZZXY= -4.3784 N-N= 1.085469499116D+03 E-N=-3.525730248083D+03 KE= 5.802122641203D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C15H24\BESSELMAN\24-Dec-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C15H24 cholesterol core\\0,1\C,-0.0115108573,0.0058837472,0.0132064871\C,0.005304869,-0.0 20985438,1.5511228097\C,1.4468374321,0.005041609,2.0697949107\C,2.2066 036125,1.2192129682,1.5164405937\C,2.2276048537,1.3250107396,-0.040502 4319\C,0.7898356551,1.1630710329,-0.5537775502\C,0.2437825176,1.985495 46,-1.4579889369\C,0.942857487,3.1456907536,-2.1053935835\C,2.46252114 21,3.1395543024,-1.8849806308\C,2.8027933363,2.7329496074,-0.431825988 6\C,4.3187058571,2.8720088175,-0.1666289146\H,4.5461244001,2.635271340 9,0.8797099356\H,4.8670485181,2.1417760016,-0.7766729386\C,4.852323334 ,4.2704337682,-0.5077390385\H,5.9308765137,4.3166984324,-0.3086415131\ H,4.3804816033,5.0177268485,0.1475502534\C,4.5590725454,4.6206882207,- 1.9711022115\C,3.0569139203,4.5132422907,-2.2535385313\H,2.5330048259, 5.2876783773,-1.6721539114\H,2.8463533615,4.7284823168,-3.3102344976\H ,5.1106293119,3.9309343239,-2.6271420633\H,4.9174278838,5.6308947944,- 2.2077893562\H,2.2920449854,3.4623955901,0.2189549879\H,2.9034110716,2 .3891102393,-2.5596320042\H,0.5200439691,4.0872059783,-1.7156138955\H, 0.7234529612,3.1590409179,-3.1832812731\H,-0.7917334236,1.8176678827,- 1.757837345\C,3.0941605968,0.1789349755,-0.6257433855\H,2.6267716147,- 0.7976996963,-0.4709185809\H,3.2350854212,0.3005723415,-1.7051489548\H ,4.0822186741,0.1421072314,-0.1544957365\H,1.7338988075,2.1287085914,1 .9146942684\H,3.2358774646,1.2112909314,1.8955395114\H,1.9569726869,-0 .926149346,1.7865535269\H,1.4587001235,0.0390520226,3.1669800407\H,-0. 5348625336,0.8566056883,1.9340483906\H,-0.5256691631,-0.9081571231,1.9 19493987\H,0.3989928622,-0.9488748167,-0.3505681401\H,-1.041504764,0.0 564710471,-0.3595566055\\Version=ES64L-G16RevC.01\State=1-A\HF=-586.06 27674\RMSD=9.696e-09\RMSF=6.182e-06\Dipole=0.0705529,-0.0140197,0.0437 409\Quadrupole=-0.1951901,0.1425107,0.0526794,-0.0338347,0.0622519,-0. 5269052\PG=C01 [X(C15H24)]\\@ The archive entry for this job was punched. AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 1 hours 18 minutes 24.3 seconds. Elapsed time: 0 days 0 hours 6 minutes 34.4 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 08:12:30 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-13362/556289/Gau-12048.chk" ----------------------- C15H24 cholesterol core ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0115108573,0.0058837472,0.0132064871 C,0,0.005304869,-0.020985438,1.5511228097 C,0,1.4468374321,0.005041609,2.0697949107 C,0,2.2066036125,1.2192129682,1.5164405937 C,0,2.2276048537,1.3250107396,-0.0405024319 C,0,0.7898356551,1.1630710329,-0.5537775502 C,0,0.2437825176,1.98549546,-1.4579889369 C,0,0.942857487,3.1456907536,-2.1053935835 C,0,2.4625211421,3.1395543024,-1.8849806308 C,0,2.8027933363,2.7329496074,-0.4318259886 C,0,4.3187058571,2.8720088175,-0.1666289146 H,0,4.5461244001,2.6352713409,0.8797099356 H,0,4.8670485181,2.1417760016,-0.7766729386 C,0,4.852323334,4.2704337682,-0.5077390385 H,0,5.9308765137,4.3166984324,-0.3086415131 H,0,4.3804816033,5.0177268485,0.1475502534 C,0,4.5590725454,4.6206882207,-1.9711022115 C,0,3.0569139203,4.5132422907,-2.2535385313 H,0,2.5330048259,5.2876783773,-1.6721539114 H,0,2.8463533615,4.7284823168,-3.3102344976 H,0,5.1106293119,3.9309343239,-2.6271420633 H,0,4.9174278838,5.6308947944,-2.2077893562 H,0,2.2920449854,3.4623955901,0.2189549879 H,0,2.9034110716,2.3891102393,-2.5596320042 H,0,0.5200439691,4.0872059783,-1.7156138955 H,0,0.7234529612,3.1590409179,-3.1832812731 H,0,-0.7917334236,1.8176678827,-1.757837345 C,0,3.0941605968,0.1789349755,-0.6257433855 H,0,2.6267716147,-0.7976996963,-0.4709185809 H,0,3.2350854212,0.3005723415,-1.7051489548 H,0,4.0822186741,0.1421072314,-0.1544957365 H,0,1.7338988075,2.1287085914,1.9146942684 H,0,3.2358774646,1.2112909314,1.8955395114 H,0,1.9569726869,-0.926149346,1.7865535269 H,0,1.4587001235,0.0390520226,3.1669800407 H,0,-0.5348625336,0.8566056883,1.9340483906 H,0,-0.5256691631,-0.9081571231,1.919493987 H,0,0.3989928622,-0.9488748167,-0.3505681401 H,0,-1.041504764,0.0564710471,-0.3595566055 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5382 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5175 calculate D2E/DX2 analytically ! ! R3 R(1,38) 1.1011 calculate D2E/DX2 analytically ! ! R4 R(1,39) 1.0965 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5322 calculate D2E/DX2 analytically ! ! R6 R(2,36) 1.0994 calculate D2E/DX2 analytically ! ! R7 R(2,37) 1.0976 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5355 calculate D2E/DX2 analytically ! ! R9 R(3,34) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(3,35) 1.0978 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5607 calculate D2E/DX2 analytically ! ! R12 R(4,32) 1.0997 calculate D2E/DX2 analytically ! ! R13 R(4,33) 1.0969 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5352 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.5704 calculate D2E/DX2 analytically ! ! R16 R(5,28) 1.5514 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.3387 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.5013 calculate D2E/DX2 analytically ! ! R19 R(7,27) 1.091 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.5356 calculate D2E/DX2 analytically ! ! R21 R(8,25) 1.1032 calculate D2E/DX2 analytically ! ! R22 R(8,26) 1.1001 calculate D2E/DX2 analytically ! ! R23 R(9,10) 1.5469 calculate D2E/DX2 analytically ! ! R24 R(9,18) 1.5415 calculate D2E/DX2 analytically ! ! R25 R(9,24) 1.1012 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.5452 calculate D2E/DX2 analytically ! ! R27 R(10,23) 1.1029 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.0966 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.0982 calculate D2E/DX2 analytically ! ! R30 R(11,14) 1.5352 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0978 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! R33 R(14,17) 1.533 calculate D2E/DX2 analytically ! ! R34 R(17,18) 1.5323 calculate D2E/DX2 analytically ! ! R35 R(17,21) 1.1002 calculate D2E/DX2 analytically ! ! R36 R(17,22) 1.0977 calculate D2E/DX2 analytically ! ! R37 R(18,19) 1.101 calculate D2E/DX2 analytically ! ! R38 R(18,20) 1.0988 calculate D2E/DX2 analytically ! ! R39 R(28,29) 1.0937 calculate D2E/DX2 analytically ! ! R40 R(28,30) 1.0953 calculate D2E/DX2 analytically ! ! R41 R(28,31) 1.0953 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.4022 calculate D2E/DX2 analytically ! ! A2 A(2,1,38) 108.1246 calculate D2E/DX2 analytically ! ! A3 A(2,1,39) 110.5452 calculate D2E/DX2 analytically ! ! A4 A(6,1,38) 109.9325 calculate D2E/DX2 analytically ! ! A5 A(6,1,39) 109.5018 calculate D2E/DX2 analytically ! ! A6 A(38,1,39) 106.1338 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.391 calculate D2E/DX2 analytically ! ! A8 A(1,2,36) 109.2038 calculate D2E/DX2 analytically ! ! A9 A(1,2,37) 110.1438 calculate D2E/DX2 analytically ! ! A10 A(3,2,36) 109.3172 calculate D2E/DX2 analytically ! ! A11 A(3,2,37) 110.8087 calculate D2E/DX2 analytically ! ! A12 A(36,2,37) 106.8964 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.9138 calculate D2E/DX2 analytically ! ! A14 A(2,3,34) 109.5787 calculate D2E/DX2 analytically ! ! A15 A(2,3,35) 110.4274 calculate D2E/DX2 analytically ! ! A16 A(4,3,34) 110.3332 calculate D2E/DX2 analytically ! ! A17 A(4,3,35) 109.2896 calculate D2E/DX2 analytically ! ! A18 A(34,3,35) 106.1914 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 114.8209 calculate D2E/DX2 analytically ! ! A20 A(3,4,32) 108.1068 calculate D2E/DX2 analytically ! ! A21 A(3,4,33) 109.5144 calculate D2E/DX2 analytically ! ! A22 A(5,4,32) 108.1204 calculate D2E/DX2 analytically ! ! A23 A(5,4,33) 109.4295 calculate D2E/DX2 analytically ! ! A24 A(32,4,33) 106.5094 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 108.2874 calculate D2E/DX2 analytically ! ! A26 A(4,5,10) 108.3179 calculate D2E/DX2 analytically ! ! A27 A(4,5,28) 109.4974 calculate D2E/DX2 analytically ! ! A28 A(6,5,10) 110.7489 calculate D2E/DX2 analytically ! ! A29 A(6,5,28) 108.6061 calculate D2E/DX2 analytically ! ! A30 A(10,5,28) 111.3284 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 116.7491 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 120.3611 calculate D2E/DX2 analytically ! ! A33 A(5,6,7) 122.8898 calculate D2E/DX2 analytically ! ! A34 A(6,7,8) 125.1761 calculate D2E/DX2 analytically ! ! A35 A(6,7,27) 118.5721 calculate D2E/DX2 analytically ! ! A36 A(8,7,27) 116.2514 calculate D2E/DX2 analytically ! ! A37 A(7,8,9) 113.3181 calculate D2E/DX2 analytically ! ! A38 A(7,8,25) 109.1896 calculate D2E/DX2 analytically ! ! A39 A(7,8,26) 109.8185 calculate D2E/DX2 analytically ! ! A40 A(9,8,25) 109.3885 calculate D2E/DX2 analytically ! ! A41 A(9,8,26) 109.7593 calculate D2E/DX2 analytically ! ! A42 A(25,8,26) 105.0336 calculate D2E/DX2 analytically ! ! A43 A(8,9,10) 110.707 calculate D2E/DX2 analytically ! ! A44 A(8,9,18) 110.1039 calculate D2E/DX2 analytically ! ! A45 A(8,9,24) 108.1195 calculate D2E/DX2 analytically ! ! A46 A(10,9,18) 111.9646 calculate D2E/DX2 analytically ! ! A47 A(10,9,24) 107.9584 calculate D2E/DX2 analytically ! ! A48 A(18,9,24) 107.844 calculate D2E/DX2 analytically ! ! A49 A(5,10,9) 112.9034 calculate D2E/DX2 analytically ! ! A50 A(5,10,11) 113.4053 calculate D2E/DX2 analytically ! ! A51 A(5,10,23) 106.0394 calculate D2E/DX2 analytically ! ! A52 A(9,10,11) 110.6942 calculate D2E/DX2 analytically ! ! A53 A(9,10,23) 106.176 calculate D2E/DX2 analytically ! ! A54 A(11,10,23) 107.0686 calculate D2E/DX2 analytically ! ! A55 A(10,11,12) 110.3514 calculate D2E/DX2 analytically ! ! A56 A(10,11,13) 109.5521 calculate D2E/DX2 analytically ! ! A57 A(10,11,14) 112.6346 calculate D2E/DX2 analytically ! ! A58 A(12,11,13) 106.4349 calculate D2E/DX2 analytically ! ! A59 A(12,11,14) 109.6684 calculate D2E/DX2 analytically ! ! A60 A(13,11,14) 107.9821 calculate D2E/DX2 analytically ! ! A61 A(11,14,15) 109.8532 calculate D2E/DX2 analytically ! ! A62 A(11,14,16) 109.7133 calculate D2E/DX2 analytically ! ! A63 A(11,14,17) 110.7162 calculate D2E/DX2 analytically ! ! A64 A(15,14,16) 106.5417 calculate D2E/DX2 analytically ! ! A65 A(15,14,17) 110.5758 calculate D2E/DX2 analytically ! ! A66 A(16,14,17) 109.3488 calculate D2E/DX2 analytically ! ! A67 A(14,17,18) 110.3325 calculate D2E/DX2 analytically ! ! A68 A(14,17,21) 109.2733 calculate D2E/DX2 analytically ! ! A69 A(14,17,22) 110.7101 calculate D2E/DX2 analytically ! ! A70 A(18,17,21) 109.7315 calculate D2E/DX2 analytically ! ! A71 A(18,17,22) 110.1718 calculate D2E/DX2 analytically ! ! A72 A(21,17,22) 106.5431 calculate D2E/DX2 analytically ! ! A73 A(9,18,17) 113.3561 calculate D2E/DX2 analytically ! ! A74 A(9,18,19) 108.4866 calculate D2E/DX2 analytically ! ! A75 A(9,18,20) 109.3062 calculate D2E/DX2 analytically ! ! A76 A(17,18,19) 108.6532 calculate D2E/DX2 analytically ! ! A77 A(17,18,20) 110.5733 calculate D2E/DX2 analytically ! ! A78 A(19,18,20) 106.1917 calculate D2E/DX2 analytically ! ! A79 A(5,28,29) 111.5645 calculate D2E/DX2 analytically ! ! A80 A(5,28,30) 111.1965 calculate D2E/DX2 analytically ! ! A81 A(5,28,31) 111.494 calculate D2E/DX2 analytically ! ! A82 A(29,28,30) 107.0759 calculate D2E/DX2 analytically ! ! A83 A(29,28,31) 107.1315 calculate D2E/DX2 analytically ! ! A84 A(30,28,31) 108.1591 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.4496 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,36) 66.7611 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,37) -176.1362 calculate D2E/DX2 analytically ! ! D4 D(38,1,2,3) 68.0789 calculate D2E/DX2 analytically ! ! D5 D(38,1,2,36) -171.7104 calculate D2E/DX2 analytically ! ! D6 D(38,1,2,37) -54.6078 calculate D2E/DX2 analytically ! ! D7 D(39,1,2,3) -176.1405 calculate D2E/DX2 analytically ! ! D8 D(39,1,2,36) -55.9298 calculate D2E/DX2 analytically ! ! D9 D(39,1,2,37) 61.1729 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 51.4781 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -128.6145 calculate D2E/DX2 analytically ! ! D12 D(38,1,6,5) -69.0129 calculate D2E/DX2 analytically ! ! D13 D(38,1,6,7) 110.8945 calculate D2E/DX2 analytically ! ! D14 D(39,1,6,5) 174.755 calculate D2E/DX2 analytically ! ! D15 D(39,1,6,7) -5.3376 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 55.7262 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,34) -66.3284 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,35) 177.038 calculate D2E/DX2 analytically ! ! D19 D(36,2,3,4) -64.4164 calculate D2E/DX2 analytically ! ! D20 D(36,2,3,34) 173.5291 calculate D2E/DX2 analytically ! ! D21 D(36,2,3,35) 56.8954 calculate D2E/DX2 analytically ! ! D22 D(37,2,3,4) 178.0229 calculate D2E/DX2 analytically ! ! D23 D(37,2,3,34) 55.9684 calculate D2E/DX2 analytically ! ! D24 D(37,2,3,35) -60.6652 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -56.0297 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,32) 64.751 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,33) -179.5857 calculate D2E/DX2 analytically ! ! D28 D(34,3,4,5) 65.5836 calculate D2E/DX2 analytically ! ! D29 D(34,3,4,32) -173.6357 calculate D2E/DX2 analytically ! ! D30 D(34,3,4,33) -57.9724 calculate D2E/DX2 analytically ! ! D31 D(35,3,4,5) -178.0084 calculate D2E/DX2 analytically ! ! D32 D(35,3,4,32) -57.2276 calculate D2E/DX2 analytically ! ! D33 D(35,3,4,33) 58.4356 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 49.6427 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,10) 169.8044 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,28) -68.618 calculate D2E/DX2 analytically ! ! D37 D(32,4,5,6) -71.1306 calculate D2E/DX2 analytically ! ! D38 D(32,4,5,10) 49.0311 calculate D2E/DX2 analytically ! ! D39 D(32,4,5,28) 170.6087 calculate D2E/DX2 analytically ! ! D40 D(33,4,5,6) 173.2439 calculate D2E/DX2 analytically ! ! D41 D(33,4,5,10) -66.5943 calculate D2E/DX2 analytically ! ! D42 D(33,4,5,28) 54.9832 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,1) -47.5044 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,7) 132.5907 calculate D2E/DX2 analytically ! ! D45 D(10,5,6,1) -166.1352 calculate D2E/DX2 analytically ! ! D46 D(10,5,6,7) 13.96 calculate D2E/DX2 analytically ! ! D47 D(28,5,6,1) 71.3221 calculate D2E/DX2 analytically ! ! D48 D(28,5,6,7) -108.5827 calculate D2E/DX2 analytically ! ! D49 D(4,5,10,9) -161.5883 calculate D2E/DX2 analytically ! ! D50 D(4,5,10,11) 71.4778 calculate D2E/DX2 analytically ! ! D51 D(4,5,10,23) -45.7304 calculate D2E/DX2 analytically ! ! D52 D(6,5,10,9) -42.9761 calculate D2E/DX2 analytically ! ! D53 D(6,5,10,11) -169.9099 calculate D2E/DX2 analytically ! ! D54 D(6,5,10,23) 72.8818 calculate D2E/DX2 analytically ! ! D55 D(28,5,10,9) 77.9677 calculate D2E/DX2 analytically ! ! D56 D(28,5,10,11) -48.9661 calculate D2E/DX2 analytically ! ! D57 D(28,5,10,23) -166.1744 calculate D2E/DX2 analytically ! ! D58 D(4,5,28,29) 67.8753 calculate D2E/DX2 analytically ! ! D59 D(4,5,28,30) -172.6581 calculate D2E/DX2 analytically ! ! D60 D(4,5,28,31) -51.863 calculate D2E/DX2 analytically ! ! D61 D(6,5,28,29) -50.1868 calculate D2E/DX2 analytically ! ! D62 D(6,5,28,30) 69.2798 calculate D2E/DX2 analytically ! ! D63 D(6,5,28,31) -169.9251 calculate D2E/DX2 analytically ! ! D64 D(10,5,28,29) -172.3778 calculate D2E/DX2 analytically ! ! D65 D(10,5,28,30) -52.9112 calculate D2E/DX2 analytically ! ! D66 D(10,5,28,31) 67.8839 calculate D2E/DX2 analytically ! ! D67 D(1,6,7,8) -178.8976 calculate D2E/DX2 analytically ! ! D68 D(1,6,7,27) 1.3644 calculate D2E/DX2 analytically ! ! D69 D(5,6,7,8) 1.004 calculate D2E/DX2 analytically ! ! D70 D(5,6,7,27) -178.7341 calculate D2E/DX2 analytically ! ! D71 D(6,7,8,9) 13.0929 calculate D2E/DX2 analytically ! ! D72 D(6,7,8,25) -109.1009 calculate D2E/DX2 analytically ! ! D73 D(6,7,8,26) 136.231 calculate D2E/DX2 analytically ! ! D74 D(27,7,8,9) -167.1636 calculate D2E/DX2 analytically ! ! D75 D(27,7,8,25) 70.6426 calculate D2E/DX2 analytically ! ! D76 D(27,7,8,26) -44.0256 calculate D2E/DX2 analytically ! ! D77 D(7,8,9,10) -41.2554 calculate D2E/DX2 analytically ! ! D78 D(7,8,9,18) -165.6 calculate D2E/DX2 analytically ! ! D79 D(7,8,9,24) 76.8121 calculate D2E/DX2 analytically ! ! D80 D(25,8,9,10) 80.8275 calculate D2E/DX2 analytically ! ! D81 D(25,8,9,18) -43.5171 calculate D2E/DX2 analytically ! ! D82 D(25,8,9,24) -161.1049 calculate D2E/DX2 analytically ! ! D83 D(26,8,9,10) -164.426 calculate D2E/DX2 analytically ! ! D84 D(26,8,9,18) 71.2293 calculate D2E/DX2 analytically ! ! D85 D(26,8,9,24) -46.3585 calculate D2E/DX2 analytically ! ! D86 D(8,9,10,5) 57.6767 calculate D2E/DX2 analytically ! ! D87 D(8,9,10,11) -173.9657 calculate D2E/DX2 analytically ! ! D88 D(8,9,10,23) -58.0997 calculate D2E/DX2 analytically ! ! D89 D(18,9,10,5) -179.0472 calculate D2E/DX2 analytically ! ! D90 D(18,9,10,11) -50.6896 calculate D2E/DX2 analytically ! ! D91 D(18,9,10,23) 65.1764 calculate D2E/DX2 analytically ! ! D92 D(24,9,10,5) -60.4891 calculate D2E/DX2 analytically ! ! D93 D(24,9,10,11) 67.8685 calculate D2E/DX2 analytically ! ! D94 D(24,9,10,23) -176.2655 calculate D2E/DX2 analytically ! ! D95 D(8,9,18,17) 176.0856 calculate D2E/DX2 analytically ! ! D96 D(8,9,18,19) 55.3072 calculate D2E/DX2 analytically ! ! D97 D(8,9,18,20) -60.0758 calculate D2E/DX2 analytically ! ! D98 D(10,9,18,17) 52.4698 calculate D2E/DX2 analytically ! ! D99 D(10,9,18,19) -68.3085 calculate D2E/DX2 analytically ! ! D100 D(10,9,18,20) 176.3084 calculate D2E/DX2 analytically ! ! D101 D(24,9,18,17) -66.1561 calculate D2E/DX2 analytically ! ! D102 D(24,9,18,19) 173.0656 calculate D2E/DX2 analytically ! ! D103 D(24,9,18,20) 57.6825 calculate D2E/DX2 analytically ! ! D104 D(5,10,11,12) -55.0028 calculate D2E/DX2 analytically ! ! D105 D(5,10,11,13) 61.8668 calculate D2E/DX2 analytically ! ! D106 D(5,10,11,14) -177.9324 calculate D2E/DX2 analytically ! ! D107 D(9,10,11,12) 176.9122 calculate D2E/DX2 analytically ! ! D108 D(9,10,11,13) -66.2182 calculate D2E/DX2 analytically ! ! D109 D(9,10,11,14) 53.9826 calculate D2E/DX2 analytically ! ! D110 D(23,10,11,12) 61.6027 calculate D2E/DX2 analytically ! ! D111 D(23,10,11,13) 178.4722 calculate D2E/DX2 analytically ! ! D112 D(23,10,11,14) -61.3269 calculate D2E/DX2 analytically ! ! D113 D(10,11,14,15) -179.6606 calculate D2E/DX2 analytically ! ! D114 D(10,11,14,16) 63.5363 calculate D2E/DX2 analytically ! ! D115 D(10,11,14,17) -57.2464 calculate D2E/DX2 analytically ! ! D116 D(12,11,14,15) 57.0285 calculate D2E/DX2 analytically ! ! D117 D(12,11,14,16) -59.7746 calculate D2E/DX2 analytically ! ! D118 D(12,11,14,17) 179.4427 calculate D2E/DX2 analytically ! ! D119 D(13,11,14,15) -58.5596 calculate D2E/DX2 analytically ! ! D120 D(13,11,14,16) -175.3626 calculate D2E/DX2 analytically ! ! D121 D(13,11,14,17) 63.8547 calculate D2E/DX2 analytically ! ! D122 D(11,14,17,18) 56.3024 calculate D2E/DX2 analytically ! ! D123 D(11,14,17,21) -64.4279 calculate D2E/DX2 analytically ! ! D124 D(11,14,17,22) 178.5277 calculate D2E/DX2 analytically ! ! D125 D(15,14,17,18) 178.2941 calculate D2E/DX2 analytically ! ! D126 D(15,14,17,21) 57.5639 calculate D2E/DX2 analytically ! ! D127 D(15,14,17,22) -59.4805 calculate D2E/DX2 analytically ! ! D128 D(16,14,17,18) -64.6964 calculate D2E/DX2 analytically ! ! D129 D(16,14,17,21) 174.5733 calculate D2E/DX2 analytically ! ! D130 D(16,14,17,22) 57.5289 calculate D2E/DX2 analytically ! ! D131 D(14,17,18,9) -54.8324 calculate D2E/DX2 analytically ! ! D132 D(14,17,18,19) 65.8518 calculate D2E/DX2 analytically ! ! D133 D(14,17,18,20) -177.9763 calculate D2E/DX2 analytically ! ! D134 D(21,17,18,9) 65.6234 calculate D2E/DX2 analytically ! ! D135 D(21,17,18,19) -173.6924 calculate D2E/DX2 analytically ! ! D136 D(21,17,18,20) -57.5205 calculate D2E/DX2 analytically ! ! D137 D(22,17,18,9) -177.3741 calculate D2E/DX2 analytically ! ! D138 D(22,17,18,19) -56.6899 calculate D2E/DX2 analytically ! ! D139 D(22,17,18,20) 59.482 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 -0.011511 0.005884 0.013206 2 6 0 0.005305 -0.020985 1.551123 3 6 0 1.446837 0.005042 2.069795 4 6 0 2.206604 1.219213 1.516441 5 6 0 2.227605 1.325011 -0.040502 6 6 0 0.789836 1.163071 -0.553778 7 6 0 0.243783 1.985495 -1.457989 8 6 0 0.942857 3.145691 -2.105394 9 6 0 2.462521 3.139554 -1.884981 10 6 0 2.802793 2.732950 -0.431826 11 6 0 4.318706 2.872009 -0.166629 12 1 0 4.546124 2.635271 0.879710 13 1 0 4.867049 2.141776 -0.776673 14 6 0 4.852323 4.270434 -0.507739 15 1 0 5.930877 4.316698 -0.308642 16 1 0 4.380482 5.017727 0.147550 17 6 0 4.559073 4.620688 -1.971102 18 6 0 3.056914 4.513242 -2.253539 19 1 0 2.533005 5.287678 -1.672154 20 1 0 2.846353 4.728482 -3.310234 21 1 0 5.110629 3.930934 -2.627142 22 1 0 4.917428 5.630895 -2.207789 23 1 0 2.292045 3.462396 0.218955 24 1 0 2.903411 2.389110 -2.559632 25 1 0 0.520044 4.087206 -1.715614 26 1 0 0.723453 3.159041 -3.183281 27 1 0 -0.791733 1.817668 -1.757837 28 6 0 3.094161 0.178935 -0.625743 29 1 0 2.626772 -0.797700 -0.470919 30 1 0 3.235085 0.300572 -1.705149 31 1 0 4.082219 0.142107 -0.154496 32 1 0 1.733899 2.128709 1.914694 33 1 0 3.235877 1.211291 1.895540 34 1 0 1.956973 -0.926149 1.786554 35 1 0 1.458700 0.039052 3.166980 36 1 0 -0.534863 0.856606 1.934048 37 1 0 -0.525669 -0.908157 1.919494 38 1 0 0.398993 -0.948875 -0.350568 39 1 0 -1.041505 0.056471 -0.359557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538243 0.000000 3 C 2.521178 1.532225 0.000000 4 C 2.941413 2.526858 1.535467 0.000000 5 C 2.599350 3.046899 2.608691 1.560675 0.000000 6 C 1.517468 2.539308 2.942077 2.509220 1.535206 7 C 2.479607 3.624581 4.220758 3.645146 2.526076 8 C 3.906107 4.927165 5.248797 4.292558 3.037964 9 C 4.420842 5.275768 5.147527 3.914444 2.598048 10 C 3.944014 4.397975 3.941853 2.538224 1.570436 11 C 5.195940 5.470422 4.633435 3.166296 2.604192 12 H 5.332593 5.303352 4.235563 2.807847 2.817642 13 H 5.383891 5.807988 4.936178 3.631454 2.859321 14 C 6.489580 6.793289 6.036107 4.517420 3.972779 15 H 7.348379 7.575396 6.659876 5.176442 4.768261 16 H 6.665299 6.819150 6.117868 4.585664 4.278597 17 C 6.791475 7.395134 6.878884 5.409907 4.474868 18 C 5.905052 6.659353 6.450382 5.078031 3.968640 19 H 6.100193 6.705273 6.564160 5.179390 4.296311 20 H 6.443259 7.366261 7.294810 6.001753 4.760002 21 H 6.972358 7.690247 7.134229 5.740738 4.668337 22 H 7.801795 8.378671 7.873560 6.378197 5.520228 23 H 4.158867 4.374677 4.011643 2.592805 2.154039 24 H 4.560267 5.577265 5.407123 4.297507 2.816920 25 H 4.464142 5.273875 5.643787 4.638539 3.653968 26 H 4.549737 5.748294 6.169749 5.296230 3.937410 27 H 2.651020 3.868479 4.790363 4.479851 3.508326 28 C 3.175437 3.784144 3.163833 2.541434 1.551424 29 H 2.800117 3.400592 2.914080 2.862529 2.202383 30 H 3.685102 4.597628 4.187526 3.504328 2.198986 31 H 4.099427 4.422325 3.451303 2.733151 2.202691 32 H 3.341930 2.782338 2.148586 1.099654 2.170822 33 H 3.942298 3.474727 2.164732 1.096897 2.185819 34 H 2.808625 2.164199 1.098900 2.176662 2.911889 35 H 3.479786 2.174157 1.097776 2.162503 3.540176 36 H 2.165008 1.099354 2.161186 2.796698 3.427751 37 H 2.175721 1.097590 2.178831 3.486183 4.050820 38 H 1.101095 2.152300 2.804655 3.384344 2.934368 39 H 1.096539 2.180024 3.477965 3.927027 3.521089 6 7 8 9 10 6 C 0.000000 7 C 1.338714 0.000000 8 C 2.522243 1.501297 0.000000 9 C 2.911437 2.537119 1.535577 0.000000 10 C 2.555658 2.856612 2.535852 1.546858 0.000000 11 C 3.939959 4.365606 3.902571 2.543567 1.545205 12 H 4.281584 4.939351 4.706900 3.498459 2.183774 13 H 4.198954 4.675810 4.262935 2.829427 2.174754 14 C 5.114844 5.230924 4.370523 2.981080 2.563239 15 H 6.036204 6.252883 5.429541 3.987481 3.508324 16 H 5.314412 5.374427 4.516363 3.367089 2.836368 17 C 5.307643 5.082249 3.907770 2.568405 3.002906 18 C 4.387765 3.864727 2.522177 1.541479 2.559816 19 H 4.615386 4.023781 2.702661 2.159792 2.852690 20 H 4.953734 4.210483 2.753210 2.168725 3.502754 21 H 5.534362 5.370088 4.273073 2.861741 3.403041 22 H 6.303509 5.974454 4.688703 3.512485 4.002975 23 H 2.853181 3.031296 2.706142 2.135377 1.102938 24 H 3.161301 2.906914 2.150004 1.101229 2.157755 25 H 3.158040 2.135387 1.103245 2.167936 2.948401 26 H 3.301907 2.141011 1.100072 2.170328 3.475013 27 H 2.092754 1.091040 2.212068 3.514786 3.939120 28 C 2.506714 3.475766 3.952102 3.278706 2.577885 29 H 2.688089 3.794617 4.588835 4.186707 3.535251 30 H 2.837042 3.442085 3.675487 2.947713 2.779332 31 H 3.470098 4.453175 4.762678 3.821346 2.902810 32 H 2.813728 3.689979 4.221505 3.998778 2.648358 33 H 3.461878 4.560502 5.000731 4.313770 2.814185 34 H 3.347268 4.683989 5.723248 5.501426 4.361837 35 H 3.943962 5.162849 6.141272 6.011911 4.692023 36 H 2.835141 3.658770 4.872439 5.364806 4.500886 37 H 3.483907 4.513610 5.898303 6.307716 5.464890 38 H 2.157398 3.140223 4.487836 4.829889 4.397805 39 H 2.148509 2.565083 4.065577 4.910246 4.684804 11 12 13 14 15 11 C 0.000000 12 H 1.096626 0.000000 13 H 1.098214 1.757878 0.000000 14 C 1.535153 2.166225 2.145630 0.000000 15 H 2.169422 2.481313 2.465983 1.097751 0.000000 16 H 2.169477 2.497917 3.059743 1.100221 1.761612 17 C 2.524238 3.474072 2.768847 1.533006 2.176702 18 C 2.939551 3.944841 3.328899 2.516002 3.475761 19 H 3.360178 4.195226 4.018252 2.787452 3.787809 20 H 3.936569 4.982609 4.146467 3.476738 4.323588 21 H 2.793312 3.780928 2.585470 2.161909 2.489390 22 H 3.483713 4.317902 3.771549 2.178363 2.522093 23 H 2.145830 2.490302 3.060385 2.781373 3.774823 24 H 2.821828 3.819447 2.663830 3.398220 4.236520 25 H 4.278538 5.005312 4.854148 4.501242 5.595476 26 H 4.701959 5.603129 4.898569 5.043936 6.059784 27 H 5.455288 6.009813 5.752351 6.279664 7.317022 28 C 2.993818 3.226171 2.649275 4.454820 5.026788 29 H 4.052406 4.158534 3.708483 5.535378 6.091019 30 H 3.186466 3.721712 2.629715 4.450736 5.034560 31 H 2.740153 2.738733 2.236456 4.214371 4.568206 32 H 3.400828 3.039146 4.130406 4.492187 5.229258 33 H 2.860601 2.185492 3.266074 4.212719 4.665296 34 H 4.880442 4.495530 4.944779 6.375838 6.904289 35 H 5.226684 4.637257 5.620559 6.551704 7.097786 36 H 5.659666 5.485591 6.179022 6.829225 7.668617 37 H 6.489186 6.273765 6.756686 7.850609 8.599458 38 H 5.476964 5.617685 5.449515 6.862801 7.637392 39 H 6.057750 6.277547 6.279609 7.246837 8.171061 16 17 18 19 20 16 H 0.000000 17 C 2.162920 0.000000 18 C 2.787752 1.532252 0.000000 19 H 2.607176 2.153879 1.101018 0.000000 20 H 3.793875 2.176764 1.098759 1.759033 0.000000 21 H 3.068086 1.100165 2.167120 3.065437 2.495925 22 H 2.492371 1.097705 2.170887 2.467828 2.513779 23 H 2.604942 3.358185 2.793300 2.639320 3.790173 24 H 4.052184 2.840338 2.151556 3.053934 2.457503 25 H 4.386368 4.082111 2.628037 2.344149 2.892363 26 H 5.284223 4.279926 2.853651 3.176331 2.643098 27 H 6.373593 6.044297 4.724820 4.806475 4.911054 28 C 5.066213 4.866737 4.630046 5.244915 5.288316 29 H 6.105505 5.945020 5.618617 6.203514 6.216801 30 H 5.195765 4.526265 4.251948 5.036391 4.725865 31 H 4.894064 4.856453 4.956213 5.583928 5.702709 32 H 4.298096 5.412115 4.981017 4.845941 5.941065 33 H 4.342181 5.322194 5.305635 5.462545 6.294636 34 H 6.624907 7.187371 6.864342 7.134853 7.664405 35 H 6.514673 7.550072 7.207960 7.219379 8.116073 36 H 6.683346 7.440880 6.618741 6.484667 7.343470 37 H 7.894694 8.459283 7.722737 7.787413 8.395969 38 H 7.190321 7.138097 6.365576 6.722737 6.854311 39 H 7.366760 7.402407 6.344053 6.470360 6.756451 21 22 23 24 25 21 H 0.000000 22 H 1.761547 0.000000 23 H 4.032892 4.181401 0.000000 24 H 2.693249 3.832652 3.040766 0.000000 25 H 4.682817 4.686384 2.696837 3.045708 0.000000 26 H 4.489145 4.964985 3.758685 2.394567 1.748403 27 H 6.329255 6.880238 4.015287 3.824070 2.621707 28 C 4.706298 5.962469 3.483966 2.942989 4.805047 29 H 5.760107 7.042063 4.328554 3.820342 5.463504 30 H 4.188945 5.612064 3.819506 2.280820 4.659416 31 H 4.639700 5.919491 3.790581 3.496182 5.539854 32 H 5.939579 6.276547 2.228403 4.631972 4.299802 33 H 5.600518 6.260816 2.961288 4.620211 5.356031 34 H 7.281313 8.228845 4.672148 5.547614 6.282012 35 H 7.877511 8.492329 4.593974 6.356418 6.411579 36 H 7.882102 8.347223 4.209880 5.862035 4.986947 37 H 8.709567 9.456266 5.471113 6.533998 6.265874 38 H 7.155057 8.195053 4.833975 4.721675 5.219206 39 H 7.615915 8.366543 4.800787 5.083689 4.530359 26 27 28 29 30 26 H 0.000000 27 H 2.475270 0.000000 28 C 4.587187 4.366607 0.000000 29 H 5.160943 4.492492 1.093727 0.000000 30 H 4.082158 4.303443 1.095341 1.760560 0.000000 31 H 5.436611 5.397557 1.095303 1.761161 1.774055 32 H 5.298296 4.468003 3.479332 3.879721 4.324223 33 H 5.991697 5.471426 2.728133 3.163412 3.714077 34 H 6.550543 5.258006 2.886795 2.358243 3.915406 35 H 7.113420 5.699276 4.132681 3.911375 5.192454 36 H 5.750794 3.823564 4.492391 4.303083 5.269292 37 H 6.643848 4.585158 4.556662 3.957797 5.361188 38 H 5.000451 3.324454 2.934554 2.236143 3.382222 39 H 4.551312 2.262607 4.146032 3.768058 4.489925 31 32 33 34 35 31 H 0.000000 32 H 3.707120 0.000000 33 H 2.462132 1.760103 0.000000 34 H 3.070100 3.065671 2.493216 0.000000 35 H 4.233872 2.451656 2.479731 1.756550 0.000000 36 H 5.117613 2.601134 3.787580 3.067444 2.482500 37 H 5.161116 3.785264 4.317623 2.486264 2.528072 38 H 3.846406 4.047827 4.214170 2.644826 3.804225 39 H 5.128540 4.143579 4.971425 3.816045 4.322937 36 37 38 39 36 H 0.000000 37 H 1.764847 0.000000 38 H 3.057993 2.451497 0.000000 39 H 2.481436 2.527977 1.756654 0.000000 Stoichiometry C15H24 Framework group C1[X(C15H24)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916444 0.989360 0.282609 2 6 0 3.600315 -0.039074 -0.634362 3 6 0 3.001023 -1.432013 -0.414625 4 6 0 1.479608 -1.412913 -0.620994 5 6 0 0.710757 -0.385901 0.267724 6 6 0 1.405748 0.977006 0.139940 7 6 0 0.737928 2.115387 -0.084245 8 6 0 -0.752790 2.231393 -0.219136 9 6 0 -1.504112 0.971736 0.235591 10 6 0 -0.772154 -0.304275 -0.242745 11 6 0 -1.603696 -1.565290 0.082890 12 1 0 -1.106136 -2.461403 -0.306989 13 1 0 -1.665957 -1.693396 1.171828 14 6 0 -3.034591 -1.487885 -0.467785 15 1 0 -3.584666 -2.401125 -0.206122 16 1 0 -3.007373 -1.442618 -1.566737 17 6 0 -3.757825 -0.249455 0.073813 18 6 0 -2.963758 1.018337 -0.257783 19 1 0 -2.958810 1.155102 -1.350263 20 1 0 -3.460217 1.905155 0.159773 21 1 0 -3.870486 -0.342600 1.164224 22 1 0 -4.772010 -0.180058 -0.340397 23 1 0 -0.712561 -0.230648 -1.341607 24 1 0 -1.520249 0.961335 1.336652 25 1 0 -1.005896 2.449249 -1.270623 26 1 0 -1.111807 3.103386 0.347339 27 1 0 1.305049 3.042127 -0.183712 28 6 0 0.772928 -0.836100 1.751089 29 1 0 1.788788 -0.765897 2.150261 30 1 0 0.135113 -0.208260 2.382581 31 1 0 0.451305 -1.876510 1.868542 32 1 0 1.280685 -1.169658 -1.674794 33 1 0 1.074160 -2.417878 -0.451170 34 1 0 3.244627 -1.782123 0.598124 35 1 0 3.451643 -2.156340 -1.105570 36 1 0 3.454910 0.258130 -1.682744 37 1 0 4.682660 -0.047098 -0.452236 38 1 0 3.197159 0.761110 1.322567 39 1 0 3.295113 1.998134 0.079180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1456165 0.4353208 0.3564105 Standard basis: 6-31G(d) (6D, 7F) There are 273 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 516 primitive gaussians, 273 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1085.4694991163 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.21D-03 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/556289/Gau-12048.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -586.062767355 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 273 NBasis= 273 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 273 NOA= 57 NOB= 57 NVA= 216 NVB= 216 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 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=111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 1.13D+02 4.64D+00. AX will form 60 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 6.05D+00 8.24D-01. 117 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 4.17D-02 1.94D-02. 117 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 7.15D-05 8.47D-04. 117 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 6.75D-08 2.38D-05. 51 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 4.26D-11 5.29D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.77D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 639 with 120 vectors. Isotropic polarizability for W= 0.000000 149.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19168 -10.17748 -10.17727 -10.17542 -10.17468 Alpha occ. eigenvalues -- -10.17466 -10.17445 -10.17395 -10.17342 -10.17315 Alpha occ. eigenvalues -- -10.17306 -10.17250 -10.17135 -10.16775 -10.16762 Alpha occ. eigenvalues -- -0.85088 -0.81602 -0.78017 -0.76536 -0.73989 Alpha occ. eigenvalues -- -0.71590 -0.70072 -0.67072 -0.61909 -0.61386 Alpha occ. eigenvalues -- -0.59253 -0.57177 -0.55049 -0.54234 -0.49117 Alpha occ. eigenvalues -- -0.47363 -0.45366 -0.44666 -0.44366 -0.43850 Alpha occ. eigenvalues -- -0.43294 -0.41079 -0.40923 -0.39818 -0.39242 Alpha occ. eigenvalues -- -0.38625 -0.37615 -0.37422 -0.35627 -0.35128 Alpha occ. eigenvalues -- -0.34699 -0.33697 -0.33550 -0.32702 -0.32473 Alpha occ. eigenvalues -- -0.31700 -0.31309 -0.30577 -0.30196 -0.27320 Alpha occ. eigenvalues -- -0.26766 -0.22284 Alpha virt. eigenvalues -- 0.03407 0.08575 0.09753 0.10012 0.10775 Alpha virt. eigenvalues -- 0.12065 0.12670 0.13970 0.14136 0.14939 Alpha virt. eigenvalues -- 0.15786 0.16129 0.16638 0.17089 0.17608 Alpha virt. eigenvalues -- 0.17868 0.18072 0.18366 0.18709 0.19752 Alpha virt. eigenvalues -- 0.20180 0.20660 0.20680 0.21184 0.22767 Alpha virt. eigenvalues -- 0.23355 0.23568 0.24596 0.25388 0.25809 Alpha virt. eigenvalues -- 0.26556 0.27220 0.27562 0.28012 0.28781 Alpha virt. eigenvalues -- 0.30089 0.30618 0.30907 0.32561 0.33019 Alpha virt. eigenvalues -- 0.39301 0.46683 0.50640 0.50987 0.51702 Alpha virt. eigenvalues -- 0.52953 0.53873 0.54406 0.54909 0.55704 Alpha virt. eigenvalues -- 0.57045 0.57160 0.59253 0.60438 0.61871 Alpha virt. eigenvalues -- 0.62913 0.63917 0.64568 0.65611 0.66318 Alpha virt. eigenvalues -- 0.67039 0.67506 0.68958 0.69093 0.69903 Alpha virt. eigenvalues -- 0.71777 0.73374 0.75181 0.75623 0.77511 Alpha virt. eigenvalues -- 0.78487 0.80353 0.81355 0.82262 0.83202 Alpha virt. eigenvalues -- 0.83575 0.84770 0.84923 0.85298 0.86096 Alpha virt. eigenvalues -- 0.87358 0.88327 0.88702 0.89216 0.89674 Alpha virt. eigenvalues -- 0.90249 0.91077 0.92809 0.93041 0.93608 Alpha virt. eigenvalues -- 0.94263 0.94994 0.96146 0.96267 0.96796 Alpha virt. eigenvalues -- 0.97742 0.97774 0.98404 0.99242 1.01326 Alpha virt. eigenvalues -- 1.02345 1.03017 1.04292 1.06283 1.07996 Alpha virt. eigenvalues -- 1.12261 1.13941 1.15213 1.17652 1.19979 Alpha virt. eigenvalues -- 1.20805 1.22520 1.25416 1.27228 1.28855 Alpha virt. eigenvalues -- 1.36042 1.37908 1.39961 1.42287 1.45161 Alpha virt. eigenvalues -- 1.48221 1.50757 1.54585 1.57297 1.59317 Alpha virt. eigenvalues -- 1.61786 1.65092 1.66888 1.68133 1.71349 Alpha virt. eigenvalues -- 1.71825 1.72852 1.74770 1.78055 1.79290 Alpha virt. eigenvalues -- 1.80994 1.83412 1.85079 1.86103 1.88019 Alpha virt. eigenvalues -- 1.88226 1.88970 1.90479 1.90816 1.93130 Alpha virt. eigenvalues -- 1.95128 1.96685 1.97836 1.98693 1.99167 Alpha virt. eigenvalues -- 2.00172 2.00587 2.03006 2.03268 2.04561 Alpha virt. eigenvalues -- 2.05530 2.06135 2.10165 2.10538 2.12357 Alpha virt. eigenvalues -- 2.12745 2.15889 2.16879 2.17617 2.19094 Alpha virt. eigenvalues -- 2.24138 2.28072 2.29343 2.30029 2.31684 Alpha virt. eigenvalues -- 2.32386 2.34485 2.37086 2.37573 2.38002 Alpha virt. eigenvalues -- 2.40548 2.41947 2.42375 2.43059 2.43853 Alpha virt. eigenvalues -- 2.45079 2.47462 2.49834 2.53381 2.54485 Alpha virt. eigenvalues -- 2.58185 2.61138 2.63338 2.64807 2.66304 Alpha virt. eigenvalues -- 2.69002 2.73493 2.74587 2.76756 2.78227 Alpha virt. eigenvalues -- 2.80510 2.83505 2.88089 2.93925 3.00898 Alpha virt. eigenvalues -- 3.12186 4.12472 4.17639 4.18456 4.25406 Alpha virt. eigenvalues -- 4.27322 4.30417 4.33286 4.41660 4.47020 Alpha virt. eigenvalues -- 4.55759 4.57230 4.60165 4.61248 4.70215 Alpha virt. eigenvalues -- 4.81417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135942 0.356923 -0.047018 -0.016956 -0.061767 0.369247 2 C 0.356923 5.023674 0.384369 -0.043878 -0.009946 -0.035740 3 C -0.047018 0.384369 5.017773 0.367775 -0.032111 -0.016536 4 C -0.016956 -0.043878 0.367775 5.103180 0.370167 -0.038495 5 C -0.061767 -0.009946 -0.032111 0.370167 4.908188 0.385826 6 C 0.369247 -0.035740 -0.016536 -0.038495 0.385826 4.690639 7 C -0.043676 -0.000683 0.000598 0.002880 -0.039901 0.691595 8 C 0.007409 -0.000202 -0.000008 0.000299 -0.027580 -0.023376 9 C 0.000012 0.000029 -0.000113 0.004642 -0.022660 -0.011645 10 C 0.004917 -0.000059 0.003493 -0.046113 0.363603 -0.033995 11 C -0.000127 -0.000007 0.000139 -0.006198 -0.032481 0.003507 12 H -0.000001 -0.000000 -0.000136 0.001958 -0.003607 0.000064 13 H -0.000001 0.000000 -0.000010 0.000006 -0.008771 0.000062 14 C 0.000001 0.000000 -0.000000 0.000062 0.003543 -0.000082 15 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000103 0.000001 16 H -0.000000 0.000000 -0.000000 -0.000011 -0.000056 -0.000001 17 C 0.000000 -0.000000 0.000000 -0.000003 0.000111 -0.000011 18 C 0.000003 0.000000 0.000001 -0.000102 0.003311 0.000734 19 H -0.000000 0.000000 0.000000 -0.000003 0.000019 -0.000025 20 H -0.000000 -0.000000 -0.000000 0.000002 -0.000098 -0.000026 21 H -0.000000 0.000000 -0.000000 -0.000000 -0.000030 0.000000 22 H 0.000000 0.000000 -0.000000 -0.000000 0.000006 0.000000 23 H -0.000052 -0.000029 0.000199 -0.009960 -0.042838 -0.003552 24 H -0.000065 0.000001 0.000003 0.000079 -0.005005 -0.000141 25 H -0.000164 0.000021 0.000001 0.000059 0.001186 -0.004393 26 H -0.000179 -0.000002 -0.000000 -0.000004 0.000239 0.001068 27 H -0.015773 0.000365 -0.000011 -0.000150 0.006653 -0.033833 28 C -0.004112 -0.001350 -0.003032 -0.060336 0.355408 -0.058088 29 H 0.003048 -0.000286 0.001347 -0.004581 -0.028715 -0.007664 30 H -0.000255 0.000024 0.000028 0.005493 -0.030207 -0.001447 31 H 0.000006 0.000054 -0.000146 -0.005022 -0.027018 0.004826 32 H -0.000460 -0.005163 -0.040631 0.363614 -0.037462 -0.003258 33 H 0.000199 0.004877 -0.033445 0.357026 -0.030295 0.005042 34 H -0.003592 -0.041124 0.372286 -0.039535 -0.005198 -0.001619 35 H 0.004745 -0.033235 0.367792 -0.030772 0.004000 0.000189 36 H -0.040206 0.369119 -0.041153 -0.004488 -0.000935 -0.000430 37 H -0.030174 0.362554 -0.033247 0.004841 0.000251 0.004056 38 H 0.359332 -0.046824 -0.005218 -0.000534 -0.002692 -0.036542 39 H 0.359257 -0.030549 0.004693 0.000040 0.004300 -0.034403 7 8 9 10 11 12 1 C -0.043676 0.007409 0.000012 0.004917 -0.000127 -0.000001 2 C -0.000683 -0.000202 0.000029 -0.000059 -0.000007 -0.000000 3 C 0.000598 -0.000008 -0.000113 0.003493 0.000139 -0.000136 4 C 0.002880 0.000299 0.004642 -0.046113 -0.006198 0.001958 5 C -0.039901 -0.027580 -0.022660 0.363603 -0.032481 -0.003607 6 C 0.691595 -0.023376 -0.011645 -0.033995 0.003507 0.000064 7 C 5.030277 0.337644 -0.036425 -0.016977 0.000677 -0.000004 8 C 0.337644 5.101656 0.373148 -0.036862 0.004364 -0.000154 9 C -0.036425 0.373148 4.946134 0.378455 -0.037495 0.004858 10 C -0.016977 -0.036862 0.378455 5.018152 0.367239 -0.034756 11 C 0.000677 0.004364 -0.037495 0.367239 5.067341 0.364807 12 H -0.000004 -0.000154 0.004858 -0.034756 0.364807 0.608677 13 H 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-0.003999 -0.000498 15 H -0.000037 -0.000173 -0.004101 -0.002431 -0.000029 -0.000011 16 H 0.005392 -0.000044 0.006092 -0.004065 0.005576 0.000148 17 C -0.040843 -0.032706 0.370617 0.366794 -0.000684 -0.002597 18 C 0.365479 0.363474 -0.039741 -0.030980 -0.005769 -0.047120 19 H 0.623381 -0.038296 0.006111 -0.004540 0.005450 0.006537 20 H -0.038296 0.616022 -0.004228 -0.002364 -0.000097 -0.005426 21 H 0.006111 -0.004228 0.618708 -0.037800 0.000170 0.004478 22 H -0.004540 -0.002364 -0.037800 0.611466 -0.000026 -0.000076 23 H 0.005450 -0.000097 0.000170 -0.000026 0.662274 0.007424 24 H 0.006537 -0.005426 0.004478 -0.000076 0.007424 0.645351 25 H 0.008445 -0.000432 0.000010 -0.000005 0.003460 0.006219 26 H -0.000267 0.003656 0.000004 -0.000000 0.000062 -0.006884 27 H -0.000004 0.000001 -0.000000 -0.000000 -0.000066 -0.000056 28 C -0.000004 0.000002 -0.000016 0.000000 0.006252 0.001007 29 H 0.000000 -0.000000 0.000000 0.000000 -0.000144 -0.000141 30 H 0.000002 0.000009 0.000004 -0.000000 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-0.002075 -0.000208 0.001676 8 C 0.356213 0.357189 -0.055258 0.001039 -0.000002 -0.000115 9 C -0.032524 -0.030409 0.004134 -0.009091 0.000006 0.001930 10 C -0.007558 0.005451 -0.000043 -0.043049 0.005004 -0.006171 11 C -0.000087 -0.000131 0.000007 -0.009067 0.000314 -0.001043 12 H 0.000003 0.000003 -0.000000 -0.001298 -0.000053 0.000147 13 H 0.000004 0.000002 -0.000000 0.003524 -0.000007 0.000877 14 C -0.000032 -0.000003 0.000000 0.000287 -0.000005 -0.000035 15 H -0.000000 -0.000000 0.000000 0.000005 -0.000000 0.000001 16 H -0.000006 0.000001 -0.000000 0.000004 0.000000 -0.000001 17 C 0.000238 -0.000119 0.000002 -0.000048 0.000000 0.000005 18 C -0.008177 -0.002649 -0.000129 0.000070 0.000001 -0.000144 19 H 0.008445 -0.000267 -0.000004 -0.000004 0.000000 0.000002 20 H -0.000432 0.003656 0.000001 0.000002 -0.000000 0.000009 21 H 0.000010 0.000004 -0.000000 -0.000016 0.000000 0.000004 22 H -0.000005 -0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H 0.003460 0.000062 -0.000066 0.006252 -0.000144 0.000009 24 H 0.006219 -0.006884 -0.000056 0.001007 -0.000141 0.005751 25 H 0.614247 -0.041627 0.001421 -0.000060 -0.000000 0.000015 26 H -0.041627 0.612706 -0.002919 0.000081 -0.000000 -0.000018 27 H 0.001421 -0.002919 0.631527 -0.000207 -0.000014 -0.000028 28 C -0.000060 0.000081 -0.000207 5.198893 0.366459 0.365642 29 H -0.000000 -0.000000 -0.000014 0.366459 0.576797 -0.030311 30 H 0.000015 -0.000018 -0.000028 0.365642 -0.030311 0.571521 31 H 0.000002 -0.000002 0.000005 0.360482 -0.031813 -0.030354 32 H -0.000014 0.000002 -0.000017 0.006494 -0.000067 -0.000183 33 H -0.000002 0.000000 0.000005 -0.008185 -0.000061 -0.000007 34 H -0.000000 0.000000 0.000000 0.002868 0.002473 -0.000107 35 H 0.000000 -0.000000 -0.000000 0.000003 -0.000048 0.000002 36 H -0.000006 0.000001 0.000029 0.000099 0.000004 0.000001 37 H -0.000000 0.000000 -0.000024 -0.000024 -0.000003 -0.000001 38 H -0.000008 0.000022 0.000266 0.000745 0.004348 0.000115 39 H 0.000003 -0.000020 0.009544 0.000075 -0.000118 -0.000015 31 32 33 34 35 36 1 C 0.000006 -0.000460 0.000199 -0.003592 0.004745 -0.040206 2 C 0.000054 -0.005163 0.004877 -0.041124 -0.033235 0.369119 3 C -0.000146 -0.040631 -0.033445 0.372286 0.367792 -0.041153 4 C -0.005022 0.363614 0.357026 -0.039535 -0.030772 -0.004488 5 C -0.027018 -0.037462 -0.030295 -0.005198 0.004000 -0.000935 6 C 0.004826 -0.003258 0.005042 -0.001619 0.000189 -0.000430 7 C -0.000022 0.000548 -0.000119 -0.000061 0.000000 0.001073 8 C -0.000051 -0.000051 -0.000013 -0.000001 -0.000000 -0.000029 9 C 0.000366 0.000139 -0.000077 0.000001 0.000002 -0.000004 10 C -0.005812 -0.007324 -0.004503 0.000067 -0.000107 -0.000055 11 C 0.001312 -0.000252 0.000907 -0.000006 -0.000000 0.000001 12 H 0.000803 0.000414 0.004729 0.000008 0.000007 0.000000 13 H 0.001561 0.000014 0.000197 -0.000003 0.000000 -0.000000 14 C 0.000012 -0.000031 -0.000105 0.000000 -0.000000 -0.000000 15 H 0.000005 0.000001 0.000006 0.000000 0.000000 0.000000 16 H -0.000002 -0.000003 0.000007 -0.000000 0.000000 -0.000000 17 C 0.000007 0.000000 0.000000 -0.000000 -0.000000 0.000000 18 C -0.000003 -0.000009 -0.000000 -0.000000 -0.000000 -0.000000 19 H 0.000000 -0.000002 0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000006 -0.000000 0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 23 H -0.000038 0.009025 -0.000178 0.000003 -0.000014 0.000013 24 H 0.000039 0.000003 -0.000006 -0.000001 0.000000 -0.000000 25 H 0.000002 -0.000014 -0.000002 -0.000000 0.000000 -0.000006 26 H -0.000002 0.000002 0.000000 0.000000 -0.000000 0.000001 27 H 0.000005 -0.000017 0.000005 0.000000 -0.000000 0.000029 28 C 0.360482 0.006494 -0.008185 0.002868 0.000003 0.000099 29 H -0.031813 -0.000067 -0.000061 0.002473 -0.000048 0.000004 30 H -0.030354 -0.000183 -0.000007 -0.000107 0.000002 0.000001 31 H 0.582804 0.000044 0.004776 0.000460 -0.000037 -0.000000 32 H 0.000044 0.616125 -0.036754 0.005907 -0.004840 0.005535 33 H 0.004776 -0.036754 0.612306 -0.003682 -0.002670 0.000008 34 H 0.000460 0.005907 -0.003682 0.612188 -0.038103 0.005936 35 H -0.000037 -0.004840 -0.002670 -0.038103 0.609647 -0.004614 36 H -0.000000 0.005535 0.000008 0.005936 -0.004614 0.613832 37 H -0.000002 -0.000005 -0.000161 -0.003934 -0.002453 -0.036687 38 H -0.000172 0.000132 -0.000003 0.003981 -0.000038 0.006370 39 H 0.000004 -0.000031 0.000014 -0.000003 -0.000164 -0.004399 37 38 39 1 C -0.030174 0.359332 0.359257 2 C 0.362554 -0.046824 -0.030549 3 C -0.033247 -0.005218 0.004693 4 C 0.004841 -0.000534 0.000040 5 C 0.000251 -0.002692 0.004300 6 C 0.004056 -0.036542 -0.034403 7 C -0.000076 -0.001555 -0.006693 8 C 0.000003 -0.000175 0.000138 9 C -0.000000 -0.000041 0.000007 10 C 0.000009 0.000075 -0.000114 11 C 0.000000 0.000005 0.000001 12 H -0.000000 0.000000 0.000000 13 H -0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 17 C 0.000000 0.000000 0.000000 18 C -0.000000 -0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 23 H 0.000000 -0.000001 0.000002 24 H -0.000000 -0.000011 0.000001 25 H -0.000000 -0.000008 0.000003 26 H 0.000000 0.000022 -0.000020 27 H -0.000024 0.000266 0.009544 28 C -0.000024 0.000745 0.000075 29 H -0.000003 0.004348 -0.000118 30 H -0.000001 0.000115 -0.000015 31 H -0.000002 -0.000172 0.000004 32 H -0.000005 0.000132 -0.000031 33 H -0.000161 -0.000003 0.000014 34 H -0.003934 0.003981 -0.000003 35 H -0.002453 -0.000038 -0.000164 36 H -0.036687 0.006370 -0.004399 37 H 0.613558 -0.004293 -0.001999 38 H -0.004293 0.620058 -0.035013 39 H -0.001999 -0.035013 0.600269 Mulliken charges: 1 1 C -0.336463 2 C -0.252930 3 C -0.267682 4 C -0.274978 5 C 0.042663 6 C 0.188445 7 C -0.205266 8 C -0.298761 9 C -0.092732 10 C -0.094075 11 C -0.276833 12 H 0.131356 13 H 0.131140 14 C -0.259118 15 H 0.127466 16 H 0.126190 17 C -0.257705 18 C -0.262587 19 H 0.123059 20 H 0.126843 21 H 0.125895 22 H 0.128204 23 H 0.110813 24 H 0.119243 25 H 0.136900 26 H 0.135139 27 H 0.108744 28 C -0.469401 29 H 0.144439 30 H 0.147190 31 H 0.142934 32 H 0.128560 33 H 0.130171 34 H 0.130792 35 H 0.130709 36 H 0.130985 37 H 0.127811 38 H 0.137669 39 H 0.135172 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063622 2 C 0.005866 3 C -0.006182 4 C -0.016247 5 C 0.042663 6 C 0.188445 7 C -0.096523 8 C -0.026722 9 C 0.026511 10 C 0.016738 11 C -0.014337 14 C -0.005462 17 C -0.003606 18 C -0.012684 28 C -0.034838 APT charges: 1 1 C 0.103459 2 C 0.124258 3 C 0.119725 4 C 0.085159 5 C 0.084792 6 C -0.004611 7 C -0.005719 8 C 0.111687 9 C 0.055575 10 C 0.057636 11 C 0.080764 12 H -0.046886 13 H -0.037999 14 C 0.131532 15 H -0.070813 16 H -0.052074 17 C 0.110625 18 C 0.127856 19 H -0.050613 20 H -0.065224 21 H -0.049856 22 H -0.068557 23 H -0.059523 24 H -0.055949 25 H -0.057508 26 H -0.059662 27 H -0.034950 28 C 0.016586 29 H -0.012316 30 H -0.011809 31 H -0.025984 32 H -0.043246 33 H -0.051866 34 H -0.046033 35 H -0.068209 36 H -0.044639 37 H -0.073499 38 H -0.059030 39 H -0.053080 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008652 2 C 0.006120 3 C 0.005483 4 C -0.009952 5 C 0.084792 6 C -0.004611 7 C -0.040669 8 C -0.005483 9 C -0.000374 10 C -0.001888 11 C -0.004121 14 C 0.008645 17 C -0.007788 18 C 0.012020 28 C -0.033522 Electronic spatial extent (au): = 3406.7679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0268 Y= -0.2108 Z= 0.0256 Tot= 0.2140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.0473 YY= -94.2818 ZZ= -94.9680 XY= -0.5484 XZ= 0.0779 YZ= -0.1761 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3850 YY= 0.1506 ZZ= -0.5356 XY= -0.5484 XZ= 0.0779 YZ= -0.1761 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8397 YYY= 2.6163 ZZZ= -1.4179 XYY= -0.0663 XXY= 0.8427 XXZ= 1.6159 XZZ= -1.3789 YZZ= -1.1184 YYZ= -0.2644 XYZ= -0.2226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3180.1940 YYYY= -1118.6265 ZZZZ= -409.9859 XXXY= 2.0424 XXXZ= 7.8219 YYYX= 4.1882 YYYZ= -0.3616 ZZZX= -1.1963 ZZZY= 1.1441 XXYY= -718.9103 XXZZ= -596.0256 YYZZ= -262.2340 XXYZ= 0.0569 YYXZ= -6.2521 ZZXY= -4.3784 N-N= 1.085469499116D+03 E-N=-3.525730248596D+03 KE= 5.802122634690D+02 Exact polarizability: 175.569 -5.996 152.076 1.336 -2.566 119.463 Approx polarizability: 216.324 -14.703 224.033 4.360 -7.541 195.875 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.4096 -3.2304 -0.0001 0.0006 0.0008 6.3190 Low frequencies --- 66.2810 85.4220 144.7029 Diagonal vibrational polarizability: 1.8640939 1.7873049 2.8965739 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 -- 66.2788 85.4172 144.7024 Red. masses -- 2.8434 2.7554 2.4189 Frc consts -- 0.0074 0.0118 0.0298 IR Inten -- 0.0117 0.0603 0.1630 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.15 0.01 -0.02 -0.01 0.01 0.02 -0.08 2 6 -0.04 -0.05 -0.12 -0.04 0.03 -0.10 0.08 -0.11 0.12 3 6 -0.01 -0.04 0.06 -0.02 0.02 -0.11 -0.04 -0.07 0.09 4 6 -0.02 -0.08 0.13 -0.03 0.01 -0.01 -0.01 0.05 -0.10 5 6 0.00 0.02 0.04 0.01 -0.01 0.04 0.00 0.03 -0.08 6 6 0.01 0.01 -0.04 0.01 -0.01 0.05 -0.00 0.03 -0.09 7 6 -0.01 0.01 0.03 0.01 0.00 0.09 -0.02 0.04 0.01 8 6 -0.02 0.03 0.16 0.01 0.01 0.08 -0.04 0.05 0.14 9 6 -0.01 -0.02 0.07 -0.02 0.01 0.00 -0.03 -0.01 0.02 10 6 0.02 0.02 0.01 -0.00 -0.01 0.08 -0.01 0.02 -0.02 11 6 0.02 -0.01 -0.09 -0.02 0.03 0.18 0.01 0.02 0.04 12 1 0.04 0.02 -0.14 0.01 -0.03 0.34 0.02 0.00 0.08 13 1 -0.00 -0.08 -0.10 -0.10 0.17 0.19 0.03 0.07 0.05 14 6 0.04 0.01 -0.13 0.03 -0.04 0.05 0.01 -0.04 0.06 15 1 0.04 -0.02 -0.21 0.00 -0.01 0.11 0.02 -0.03 0.12 16 1 0.08 0.08 -0.13 0.13 -0.18 0.04 -0.00 -0.12 0.05 17 6 0.01 -0.04 -0.07 -0.03 0.02 -0.18 -0.01 -0.02 -0.03 18 6 -0.00 -0.00 0.04 0.04 -0.01 -0.17 -0.01 -0.02 -0.04 19 1 0.03 0.07 0.04 0.18 -0.09 -0.18 0.04 -0.05 -0.04 20 1 -0.02 -0.04 0.08 -0.01 0.02 -0.30 -0.03 -0.01 -0.08 21 1 -0.03 -0.11 -0.08 -0.19 0.13 -0.18 -0.06 0.03 -0.03 22 1 0.02 -0.02 -0.10 0.04 0.00 -0.33 0.00 -0.04 -0.07 23 1 0.05 0.09 0.02 -0.03 -0.08 0.08 -0.06 0.01 -0.03 24 1 -0.04 -0.08 0.07 -0.14 0.01 0.00 -0.07 -0.08 0.02 25 1 -0.09 0.14 0.20 0.04 0.07 0.08 -0.11 0.20 0.19 26 1 0.03 -0.03 0.27 0.00 -0.01 0.11 0.01 -0.03 0.28 27 1 -0.02 0.01 -0.01 0.01 0.00 0.11 -0.04 0.05 0.02 28 6 -0.02 0.13 0.08 0.05 -0.03 0.03 0.05 0.02 -0.09 29 1 -0.01 0.10 0.06 0.07 -0.07 -0.01 0.03 0.12 -0.07 30 1 0.03 0.22 0.03 0.10 -0.01 0.06 -0.02 -0.05 -0.08 31 1 -0.08 0.16 0.16 0.01 -0.02 0.03 0.15 -0.01 -0.10 32 1 -0.06 -0.21 0.11 -0.09 0.02 0.01 0.13 0.16 -0.10 33 1 0.01 -0.06 0.27 -0.01 0.00 -0.00 -0.10 0.07 -0.23 34 1 0.05 0.08 0.09 0.05 -0.01 -0.13 -0.20 -0.07 0.13 35 1 -0.03 -0.11 0.12 -0.05 0.04 -0.16 0.01 -0.11 0.16 36 1 -0.13 -0.15 -0.14 -0.12 0.07 -0.08 0.28 -0.18 0.07 37 1 -0.02 -0.02 -0.21 -0.03 0.03 -0.18 0.05 -0.16 0.31 38 1 0.09 0.08 -0.16 0.06 -0.08 -0.04 -0.04 0.19 -0.03 39 1 0.01 -0.00 -0.24 0.01 -0.01 0.02 0.02 -0.01 -0.21 4 5 6 A A A Frequencies -- 168.1540 205.5378 225.7901 Red. masses -- 2.3177 3.2062 1.3096 Frc consts -- 0.0386 0.0798 0.0393 IR Inten -- 0.0007 0.0696 0.1123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.01 0.08 -0.08 -0.01 -0.01 0.04 2 6 0.01 -0.03 0.05 0.07 0.09 -0.01 0.03 0.01 0.05 3 6 -0.05 -0.02 -0.02 0.14 0.08 0.10 0.02 -0.01 -0.05 4 6 -0.04 0.04 -0.04 0.13 -0.04 0.03 0.01 -0.02 -0.00 5 6 0.00 0.02 0.03 0.03 -0.08 -0.01 0.01 -0.00 -0.02 6 6 -0.00 0.01 -0.02 -0.02 -0.04 -0.05 -0.00 -0.00 -0.03 7 6 -0.00 -0.01 -0.11 -0.03 -0.06 -0.06 -0.01 -0.00 -0.01 8 6 -0.01 -0.02 -0.08 -0.02 -0.05 0.04 -0.01 -0.01 0.02 9 6 -0.00 0.02 0.08 0.01 -0.06 0.03 -0.01 -0.02 -0.00 10 6 -0.01 0.01 0.09 -0.01 -0.08 0.01 -0.01 -0.01 -0.01 11 6 -0.01 0.02 0.10 -0.12 -0.01 0.05 -0.02 -0.01 -0.02 12 1 0.05 -0.00 0.23 -0.18 -0.07 0.11 -0.04 -0.01 -0.05 13 1 -0.16 0.10 0.10 -0.17 0.05 0.05 -0.01 -0.03 -0.03 14 6 0.08 0.01 -0.13 -0.11 0.09 -0.01 -0.04 -0.00 0.01 15 1 0.06 -0.02 -0.31 -0.17 0.11 -0.05 -0.04 0.00 0.03 16 1 0.27 0.13 -0.12 -0.05 0.09 -0.01 -0.07 -0.01 0.01 17 6 -0.02 -0.06 -0.10 -0.10 0.11 -0.05 -0.02 0.01 0.01 18 6 -0.03 0.02 0.14 0.01 0.06 0.04 -0.01 -0.01 -0.02 19 1 -0.06 0.21 0.17 0.02 0.13 0.05 0.01 -0.04 -0.02 20 1 -0.06 -0.07 0.30 0.09 0.08 0.10 0.00 0.01 -0.05 21 1 -0.16 -0.20 -0.12 -0.22 0.09 -0.07 -0.00 0.02 0.01 22 1 0.03 -0.03 -0.22 -0.05 0.18 -0.16 -0.03 0.02 0.03 23 1 -0.04 -0.00 0.09 -0.03 -0.11 0.00 -0.00 -0.00 -0.01 24 1 0.08 0.09 0.08 0.03 -0.09 0.03 -0.03 -0.04 -0.00 25 1 -0.04 -0.14 -0.09 -0.10 0.01 0.07 -0.04 0.04 0.04 26 1 0.01 0.05 -0.16 0.02 -0.08 0.12 0.00 -0.03 0.07 27 1 -0.01 -0.01 -0.18 -0.03 -0.06 -0.12 -0.01 0.00 0.02 28 6 0.07 -0.01 0.02 0.04 -0.12 -0.03 0.06 0.08 0.00 29 1 0.11 -0.11 -0.05 0.06 -0.15 -0.05 0.16 -0.35 -0.20 30 1 0.17 0.03 0.07 0.07 -0.13 0.01 0.46 0.44 0.06 31 1 -0.01 0.01 0.02 0.02 -0.11 -0.07 -0.39 0.24 0.15 32 1 -0.03 0.13 -0.02 0.16 -0.09 0.01 -0.04 -0.06 -0.00 33 1 -0.08 0.05 -0.11 0.19 -0.07 0.04 0.03 -0.03 0.05 34 1 -0.07 -0.09 -0.04 0.12 0.19 0.14 0.06 -0.10 -0.10 35 1 -0.06 -0.00 -0.06 0.21 0.03 0.19 -0.00 0.06 -0.13 36 1 0.10 -0.02 0.04 0.06 0.00 -0.03 0.11 0.06 0.06 37 1 0.00 -0.08 0.12 0.07 0.17 0.00 0.02 -0.02 0.13 38 1 -0.03 0.03 0.02 0.02 0.18 -0.07 -0.07 -0.03 0.06 39 1 0.01 -0.01 -0.02 -0.11 0.11 -0.15 0.01 -0.01 0.08 7 8 9 A A A Frequencies -- 263.6958 267.8586 286.9388 Red. masses -- 2.3195 1.9786 2.0131 Frc consts -- 0.0950 0.0836 0.0977 IR Inten -- 0.0079 0.5941 0.2559 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.04 0.01 0.04 -0.06 0.03 0.01 -0.01 2 6 0.02 0.01 -0.01 -0.06 -0.04 -0.03 0.05 -0.02 0.02 3 6 0.05 -0.01 -0.01 -0.03 -0.02 0.11 -0.00 -0.02 -0.06 4 6 0.04 -0.06 -0.02 -0.01 -0.00 -0.01 -0.01 0.03 -0.02 5 6 0.00 -0.00 -0.12 0.01 0.01 -0.02 0.02 0.00 0.02 6 6 0.02 -0.00 -0.04 -0.00 0.03 0.05 0.02 0.01 0.01 7 6 0.02 0.03 0.13 -0.02 0.04 0.17 -0.01 0.00 0.10 8 6 0.02 -0.01 -0.01 -0.00 -0.01 -0.08 -0.01 -0.08 -0.04 9 6 0.03 -0.03 -0.04 -0.01 0.02 -0.03 -0.02 -0.05 0.02 10 6 -0.01 -0.03 -0.09 0.00 0.01 -0.01 -0.01 -0.05 0.04 11 6 -0.02 0.03 0.10 0.00 0.01 -0.00 -0.05 -0.06 -0.05 12 1 -0.01 -0.05 0.30 0.00 0.01 0.01 -0.10 -0.03 -0.18 13 1 -0.08 0.24 0.12 -0.01 0.02 -0.00 0.01 -0.19 -0.06 14 6 0.02 -0.02 0.02 0.01 0.01 -0.01 -0.08 0.03 -0.02 15 1 0.01 -0.02 0.01 0.01 -0.00 -0.04 -0.10 0.04 -0.04 16 1 0.08 -0.06 0.02 0.01 0.04 -0.01 -0.08 0.05 -0.02 17 6 -0.03 -0.03 -0.03 0.00 -0.01 0.02 -0.06 0.04 -0.02 18 6 -0.03 0.02 0.10 -0.02 0.00 -0.01 -0.01 0.00 -0.01 19 1 -0.14 0.21 0.13 -0.05 -0.01 -0.01 0.02 -0.01 -0.01 20 1 0.00 -0.06 0.30 -0.02 -0.00 -0.00 0.02 0.03 -0.03 21 1 -0.15 -0.07 -0.05 0.05 -0.01 0.03 -0.10 0.05 -0.02 22 1 0.01 -0.01 -0.14 -0.01 -0.02 0.06 -0.05 0.07 -0.05 23 1 -0.08 -0.10 -0.10 0.00 -0.00 -0.01 0.01 -0.02 0.04 24 1 0.11 -0.07 -0.04 0.01 0.05 -0.03 -0.03 -0.01 0.02 25 1 0.12 -0.06 -0.05 0.19 -0.21 -0.17 0.10 -0.25 -0.10 26 1 -0.07 -0.01 -0.07 -0.16 0.06 -0.30 -0.11 -0.02 -0.21 27 1 0.00 0.05 0.32 -0.04 0.07 0.29 -0.05 0.03 0.15 28 6 -0.11 0.13 -0.07 0.10 -0.07 -0.05 0.12 0.12 0.06 29 1 -0.15 0.21 0.02 0.17 -0.32 -0.20 0.08 0.50 0.10 30 1 -0.18 0.18 -0.20 0.34 0.06 0.07 -0.11 -0.03 -0.02 31 1 -0.08 0.13 0.01 -0.12 0.00 -0.05 0.45 0.02 0.14 32 1 0.04 -0.17 -0.04 0.08 0.00 -0.02 -0.03 0.08 -0.00 33 1 0.07 -0.06 0.07 -0.05 0.01 -0.04 -0.02 0.03 -0.05 34 1 0.05 0.02 0.00 -0.10 0.11 0.17 0.01 -0.10 -0.09 35 1 0.08 -0.01 0.01 0.03 -0.10 0.24 -0.04 0.02 -0.13 36 1 -0.02 0.03 -0.00 -0.15 -0.13 -0.05 0.14 0.00 0.01 37 1 0.02 0.03 -0.04 -0.04 0.00 -0.13 0.03 -0.06 0.10 38 1 -0.03 -0.14 0.03 0.11 0.13 -0.06 0.06 0.06 -0.01 39 1 0.04 -0.03 0.14 -0.01 0.02 -0.18 0.02 -0.00 -0.06 10 11 12 A A A Frequencies -- 315.7687 331.9139 344.4101 Red. masses -- 2.5359 1.7564 2.6451 Frc consts -- 0.1490 0.1140 0.1849 IR Inten -- 0.3160 0.0218 0.2261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.09 0.02 -0.01 0.04 -0.05 -0.00 0.04 2 6 -0.12 0.02 0.06 -0.03 0.00 -0.02 -0.11 0.03 -0.03 3 6 -0.02 -0.03 0.01 -0.02 0.01 0.04 -0.09 0.04 0.08 4 6 -0.02 -0.14 0.04 -0.01 0.01 0.01 -0.04 0.08 -0.10 5 6 0.01 -0.03 -0.06 0.00 0.02 -0.00 -0.02 -0.01 -0.03 6 6 -0.07 0.00 -0.06 0.02 0.01 0.01 -0.02 0.00 -0.01 7 6 -0.05 0.02 -0.03 0.03 0.01 -0.04 0.02 0.01 -0.04 8 6 -0.04 0.05 0.01 0.02 -0.00 -0.02 0.04 -0.07 0.02 9 6 0.02 0.01 -0.02 0.01 0.01 0.05 0.10 -0.09 0.04 10 6 0.02 -0.00 -0.02 -0.00 0.04 -0.02 0.01 -0.10 0.01 11 6 0.04 0.02 0.00 0.04 -0.01 -0.09 -0.02 -0.11 0.03 12 1 0.03 0.01 0.01 0.03 0.06 -0.25 -0.05 -0.12 0.02 13 1 0.06 0.03 0.01 0.19 -0.14 -0.10 -0.05 -0.12 0.02 14 6 0.05 0.04 -0.01 -0.04 -0.09 0.10 0.00 0.01 -0.02 15 1 0.03 0.04 -0.04 0.01 -0.03 0.39 -0.09 0.05 -0.07 16 1 0.08 0.06 -0.00 -0.19 -0.36 0.09 0.05 0.05 -0.02 17 6 0.04 0.03 -0.01 -0.06 0.00 -0.11 0.09 0.06 -0.01 18 6 0.03 0.03 -0.00 0.00 0.02 0.07 0.15 -0.00 0.01 19 1 0.02 0.05 0.00 0.03 0.17 0.09 0.21 -0.02 0.01 20 1 0.04 0.03 0.02 -0.02 -0.04 0.17 0.19 0.04 -0.03 21 1 0.04 0.03 -0.01 -0.35 0.04 -0.14 0.09 0.05 -0.01 22 1 0.04 0.02 -0.01 0.04 0.03 -0.37 0.09 0.13 0.00 23 1 0.01 -0.01 -0.03 0.01 0.12 -0.01 -0.05 -0.12 0.01 24 1 0.04 -0.01 -0.02 0.07 0.01 0.05 0.10 -0.10 0.04 25 1 -0.10 0.13 0.04 -0.01 -0.06 -0.02 -0.05 -0.05 0.05 26 1 -0.01 0.00 0.10 0.04 0.03 -0.06 0.01 -0.11 0.07 27 1 -0.02 0.01 0.06 0.03 0.01 -0.07 0.01 0.01 -0.04 28 6 0.20 0.00 -0.06 0.03 -0.01 -0.02 -0.02 0.10 -0.01 29 1 0.20 0.27 -0.13 0.05 -0.06 -0.06 -0.02 0.06 -0.01 30 1 0.08 -0.17 -0.01 0.08 -0.01 0.03 0.03 0.21 -0.07 31 1 0.48 -0.08 -0.04 0.00 -0.01 -0.03 -0.11 0.13 0.10 32 1 -0.08 -0.36 -0.00 0.01 -0.00 0.00 0.09 0.28 -0.08 33 1 0.02 -0.12 0.26 -0.02 0.02 0.02 -0.12 0.08 -0.31 34 1 0.02 -0.05 -0.01 -0.04 0.06 0.06 -0.22 0.18 0.16 35 1 0.04 0.03 -0.02 -0.01 -0.03 0.09 0.01 -0.05 0.24 36 1 -0.20 0.06 0.08 -0.12 0.00 -0.00 -0.27 0.00 -0.01 37 1 -0.11 0.07 -0.01 -0.02 0.01 -0.10 -0.09 0.06 -0.17 38 1 -0.20 -0.08 0.10 0.01 -0.07 0.02 -0.05 -0.08 0.03 39 1 -0.06 -0.02 0.18 0.04 -0.01 0.08 -0.03 0.00 0.11 13 14 15 A A A Frequencies -- 365.1809 402.7798 417.4468 Red. masses -- 2.2486 2.2864 3.2005 Frc consts -- 0.1767 0.2185 0.3286 IR Inten -- 0.0476 0.0102 0.0572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.10 -0.08 -0.00 -0.05 0.01 -0.10 -0.10 -0.03 2 6 0.00 0.01 0.08 0.05 0.03 -0.02 0.00 -0.03 -0.04 3 6 -0.04 -0.00 -0.08 0.04 0.04 0.03 0.11 -0.06 0.01 4 6 -0.05 -0.07 0.02 0.02 -0.06 -0.03 0.10 0.03 -0.07 5 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.08 0.01 -0.05 0.03 6 6 -0.05 0.00 -0.02 0.01 -0.03 -0.09 -0.09 -0.08 0.00 7 6 -0.05 0.02 0.06 0.01 -0.02 0.01 -0.12 -0.09 0.03 8 6 -0.01 -0.02 -0.03 0.01 -0.00 -0.01 -0.11 -0.03 -0.01 9 6 0.07 -0.01 0.05 -0.04 0.09 0.19 -0.08 0.01 0.01 10 6 0.02 -0.02 0.01 -0.06 0.07 0.13 0.03 0.02 0.02 11 6 0.05 -0.04 -0.00 -0.02 0.01 0.00 0.14 0.02 -0.01 12 1 0.04 -0.01 -0.07 0.05 0.09 -0.11 0.11 0.07 -0.17 13 1 0.09 -0.10 -0.01 -0.03 -0.14 -0.02 0.26 -0.11 -0.02 14 6 0.05 -0.00 0.04 -0.01 -0.01 -0.03 0.14 0.09 0.08 15 1 0.01 0.05 0.13 -0.00 -0.03 -0.08 0.13 0.10 0.07 16 1 0.03 -0.09 0.04 0.01 0.05 -0.02 0.15 0.08 0.08 17 6 0.09 0.06 -0.04 0.01 -0.02 0.01 0.02 0.08 -0.02 18 6 0.12 0.04 0.03 0.03 -0.05 -0.03 -0.07 0.10 -0.02 19 1 0.17 0.08 0.03 0.26 -0.28 -0.06 -0.08 0.15 -0.01 20 1 0.12 0.04 0.03 -0.09 0.03 -0.33 -0.03 0.09 0.04 21 1 -0.01 0.08 -0.05 0.03 -0.02 0.01 -0.05 0.14 -0.02 22 1 0.12 0.08 -0.13 0.00 0.00 0.03 0.05 -0.07 -0.10 23 1 -0.01 0.01 0.01 -0.18 0.19 0.13 0.05 0.05 0.02 24 1 0.09 0.01 0.05 -0.09 0.19 0.19 -0.12 0.02 0.01 25 1 0.05 -0.18 -0.07 0.03 -0.26 -0.07 -0.06 -0.10 -0.04 26 1 -0.12 0.02 -0.16 0.02 0.14 -0.24 -0.11 0.01 -0.08 27 1 -0.04 0.02 0.09 0.02 -0.01 0.09 -0.10 -0.10 0.01 28 6 -0.10 -0.04 -0.00 -0.03 0.02 -0.08 -0.03 0.03 0.07 29 1 -0.11 -0.12 0.04 -0.06 0.04 -0.03 -0.03 0.01 0.08 30 1 -0.09 -0.01 -0.02 -0.07 0.03 -0.13 0.00 0.15 -0.02 31 1 -0.18 -0.02 -0.04 -0.03 0.02 -0.08 -0.10 0.07 0.18 32 1 -0.16 -0.18 0.02 0.01 -0.17 -0.06 0.23 0.29 -0.04 33 1 0.02 -0.07 0.16 0.09 -0.07 0.07 0.04 0.01 -0.35 34 1 0.02 -0.15 -0.14 -0.02 0.16 0.09 0.07 -0.02 0.03 35 1 -0.05 0.10 -0.20 0.10 -0.03 0.15 0.11 -0.08 0.04 36 1 0.23 0.02 0.05 0.06 0.03 -0.02 -0.04 -0.08 -0.05 37 1 -0.03 -0.05 0.28 0.04 0.03 0.00 0.01 0.11 -0.04 38 1 -0.02 0.34 -0.04 -0.09 -0.18 0.01 -0.12 -0.18 -0.04 39 1 -0.14 0.09 -0.30 0.01 -0.02 0.17 -0.10 -0.08 0.07 16 17 18 A A A Frequencies -- 433.3287 446.3453 458.6699 Red. masses -- 2.8696 3.6926 2.6551 Frc consts -- 0.3175 0.4334 0.3291 IR Inten -- 0.1741 0.0578 0.2176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.02 -0.13 -0.09 -0.07 -0.05 0.05 -0.01 2 6 -0.03 -0.08 -0.02 0.02 -0.04 -0.03 -0.07 0.02 0.04 3 6 0.07 -0.12 -0.02 0.13 -0.06 -0.01 0.01 -0.03 -0.01 4 6 0.07 0.04 0.06 0.10 0.05 0.02 0.02 -0.04 -0.08 5 6 0.06 0.10 0.01 -0.04 -0.02 0.05 0.03 -0.09 0.01 6 6 -0.00 0.16 -0.00 -0.12 0.02 -0.03 -0.03 -0.08 0.05 7 6 -0.07 0.14 -0.04 -0.00 0.12 0.05 -0.01 -0.08 0.01 8 6 -0.11 -0.04 -0.01 0.02 0.19 -0.04 0.01 0.02 -0.01 9 6 0.05 -0.09 0.06 0.07 0.11 -0.02 0.08 0.02 0.04 10 6 0.08 -0.00 -0.01 -0.05 -0.03 0.04 0.07 0.08 -0.06 11 6 -0.00 0.04 -0.00 -0.11 -0.08 -0.01 -0.03 0.19 -0.05 12 1 -0.07 -0.01 0.04 -0.02 -0.04 0.02 -0.00 0.12 0.16 13 1 -0.03 0.09 0.00 -0.18 -0.10 -0.01 -0.08 0.39 -0.03 14 6 -0.03 0.07 0.00 -0.10 -0.14 -0.05 -0.05 -0.01 -0.02 15 1 0.02 0.02 -0.07 -0.16 -0.07 0.10 0.09 -0.07 0.06 16 1 -0.02 0.14 0.00 -0.16 -0.27 -0.06 -0.15 -0.04 -0.03 17 6 -0.07 0.02 0.02 0.09 -0.04 -0.03 -0.06 -0.05 0.02 18 6 0.07 -0.10 0.01 0.07 0.01 0.04 0.07 -0.12 0.03 19 1 0.19 -0.25 -0.01 0.02 0.13 0.05 0.15 -0.26 0.02 20 1 0.12 0.02 -0.17 -0.01 -0.08 0.14 0.05 -0.05 -0.13 21 1 -0.19 0.02 0.01 0.19 -0.09 -0.02 -0.13 -0.10 0.01 22 1 -0.02 0.09 -0.10 0.05 0.08 0.09 -0.03 0.06 -0.04 23 1 0.07 0.03 -0.01 -0.02 -0.07 0.04 0.13 0.17 -0.05 24 1 0.08 -0.10 0.06 0.13 0.19 -0.02 0.14 0.01 0.03 25 1 -0.16 -0.16 -0.02 0.07 0.21 -0.05 0.02 -0.02 -0.02 26 1 -0.22 -0.04 -0.07 -0.04 0.16 -0.02 0.06 0.06 -0.04 27 1 -0.15 0.18 -0.09 0.11 0.05 0.07 0.05 -0.12 0.01 28 6 -0.05 -0.03 -0.04 0.03 -0.01 0.07 0.01 0.04 0.07 29 1 -0.07 -0.15 0.05 0.04 0.01 0.03 0.00 0.14 0.07 30 1 -0.07 -0.11 0.01 0.03 -0.04 0.10 -0.01 0.13 -0.04 31 1 -0.10 -0.04 -0.23 0.06 -0.02 0.07 0.03 0.05 0.23 32 1 0.10 0.03 0.05 0.18 0.21 0.04 0.08 0.14 -0.05 33 1 -0.06 0.09 0.08 0.04 0.04 -0.17 -0.02 -0.05 -0.26 34 1 0.17 -0.21 -0.08 0.19 -0.10 -0.04 -0.02 -0.08 -0.02 35 1 -0.03 -0.06 -0.15 0.05 -0.05 -0.08 0.08 0.04 -0.04 36 1 -0.14 -0.10 -0.01 0.06 -0.10 -0.05 -0.13 -0.00 0.04 37 1 -0.01 0.01 -0.11 0.01 0.12 0.06 -0.06 0.07 -0.03 38 1 -0.10 -0.18 0.02 -0.18 -0.15 -0.07 0.06 0.24 0.00 39 1 0.19 -0.09 0.13 -0.09 -0.09 0.02 -0.16 0.05 -0.21 19 20 21 A A A Frequencies -- 504.4393 536.5381 593.1403 Red. masses -- 2.1974 1.9422 2.5672 Frc consts -- 0.3294 0.3294 0.5321 IR Inten -- 0.4230 0.0875 0.5361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 -0.05 0.04 0.01 0.03 -0.09 -0.04 -0.04 2 6 0.11 0.02 -0.06 -0.00 -0.02 0.00 -0.02 -0.00 0.02 3 6 -0.07 0.11 0.01 0.03 -0.03 0.00 0.06 -0.01 0.03 4 6 -0.07 0.06 0.06 0.02 0.02 0.03 0.02 0.13 0.14 5 6 -0.05 0.01 0.04 -0.01 0.03 -0.01 -0.13 0.07 -0.02 6 6 -0.04 -0.03 -0.06 0.02 0.01 0.04 -0.05 -0.07 0.04 7 6 -0.04 -0.01 0.04 -0.05 -0.05 -0.03 0.08 -0.05 0.01 8 6 -0.03 -0.04 0.00 -0.05 -0.11 0.03 0.11 -0.06 0.02 9 6 0.04 -0.05 -0.02 -0.05 -0.02 0.07 -0.00 -0.01 0.02 10 6 0.03 0.02 -0.07 -0.04 0.04 -0.03 -0.08 0.01 -0.07 11 6 0.01 0.09 -0.03 -0.04 0.06 -0.02 0.02 -0.00 0.01 12 1 0.01 0.03 0.12 0.04 -0.00 0.23 0.02 0.01 -0.02 13 1 -0.01 0.26 -0.01 -0.15 0.28 0.00 0.09 0.01 0.01 14 6 0.00 0.01 -0.00 -0.03 -0.07 -0.05 0.04 0.02 0.02 15 1 0.05 0.00 0.07 -0.04 0.03 0.26 0.03 -0.02 -0.13 16 1 -0.05 -0.04 -0.01 -0.16 -0.33 -0.06 0.12 0.15 0.03 17 6 0.01 0.01 0.00 0.14 0.03 -0.04 -0.02 -0.01 0.02 18 6 0.06 -0.03 0.02 0.01 0.08 -0.02 0.00 -0.02 0.01 19 1 0.06 -0.03 0.02 0.04 0.22 -0.00 0.07 -0.14 -0.01 20 1 0.10 -0.01 0.02 -0.02 0.00 0.10 -0.02 0.03 -0.13 21 1 0.01 -0.01 0.00 0.45 0.01 -0.00 -0.15 -0.00 0.01 22 1 0.02 0.05 -0.01 0.01 0.03 0.28 0.03 -0.03 -0.10 23 1 0.09 0.04 -0.07 -0.04 0.12 -0.03 -0.13 0.02 -0.07 24 1 0.09 -0.11 -0.02 -0.10 -0.09 0.06 0.03 -0.07 0.02 25 1 0.01 -0.10 -0.02 -0.08 -0.23 0.01 0.14 -0.09 0.01 26 1 -0.11 -0.04 -0.05 -0.05 -0.04 -0.07 0.13 -0.02 -0.02 27 1 -0.03 -0.01 0.03 -0.12 -0.02 -0.10 0.13 -0.09 -0.06 28 6 0.04 -0.03 0.05 0.01 0.02 -0.03 0.00 0.04 -0.11 29 1 0.07 -0.02 -0.05 0.03 0.05 -0.07 0.09 0.07 -0.33 30 1 0.08 -0.08 0.15 0.01 -0.02 0.00 0.10 -0.05 0.07 31 1 0.09 -0.05 0.02 0.06 0.00 -0.04 0.12 -0.00 -0.12 32 1 -0.14 -0.01 0.06 0.05 0.01 0.02 0.11 0.15 0.12 33 1 0.02 0.04 0.13 -0.01 0.03 0.02 -0.02 0.14 0.07 34 1 -0.11 0.28 0.08 0.09 -0.10 -0.03 0.27 -0.22 -0.10 35 1 -0.11 -0.07 0.18 -0.02 0.01 -0.08 -0.18 0.10 -0.24 36 1 0.40 0.03 -0.09 -0.11 -0.02 0.02 -0.11 -0.05 0.02 37 1 0.06 -0.09 0.24 0.02 0.01 -0.11 -0.01 0.13 -0.03 38 1 -0.16 -0.36 -0.08 0.08 0.05 0.03 0.02 0.14 -0.02 39 1 -0.01 -0.06 0.26 0.04 0.00 -0.03 -0.21 -0.03 -0.19 22 23 24 A A A Frequencies -- 627.6089 681.3913 708.8896 Red. masses -- 3.2202 2.7790 2.8530 Frc consts -- 0.7473 0.7602 0.8447 IR Inten -- 1.7062 0.9494 0.0235 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.03 -0.14 -0.03 -0.05 0.10 0.04 0.03 2 6 0.10 -0.04 -0.07 -0.04 0.00 -0.01 0.04 0.01 0.01 3 6 0.02 0.00 -0.02 0.03 -0.01 -0.04 0.03 -0.02 0.01 4 6 0.00 -0.02 -0.03 0.04 -0.07 -0.10 -0.02 -0.08 -0.05 5 6 -0.07 -0.01 -0.04 0.00 0.01 0.00 -0.15 -0.06 -0.01 6 6 -0.06 0.02 0.32 -0.05 0.09 0.16 0.01 0.05 -0.07 7 6 -0.10 -0.04 -0.04 0.12 0.14 -0.04 0.03 0.11 -0.02 8 6 -0.11 0.08 -0.05 0.12 -0.08 0.06 -0.02 0.01 0.02 9 6 0.02 0.04 -0.01 -0.02 -0.05 0.05 -0.03 0.00 0.05 10 6 -0.05 -0.00 -0.04 0.01 -0.01 -0.01 -0.15 -0.01 -0.17 11 6 -0.01 -0.04 0.02 0.02 0.02 -0.01 0.00 -0.03 -0.01 12 1 0.00 -0.01 -0.04 0.00 -0.02 0.07 0.03 -0.05 0.08 13 1 0.04 -0.08 0.02 -0.00 0.10 -0.00 0.10 0.15 0.01 14 6 0.01 0.00 0.01 0.01 0.00 -0.00 0.05 -0.01 0.03 15 1 -0.06 0.01 -0.10 0.05 -0.01 0.04 -0.03 -0.00 -0.13 16 1 0.08 0.09 0.02 -0.02 -0.03 -0.01 0.14 0.12 0.03 17 6 0.03 0.01 0.00 -0.04 -0.01 0.00 0.03 0.01 0.02 18 6 0.08 -0.03 0.04 -0.08 0.03 -0.04 0.01 0.02 0.02 19 1 0.13 -0.12 0.03 -0.07 0.06 -0.04 0.15 -0.16 -0.00 20 1 0.05 0.01 -0.07 -0.07 0.02 -0.01 -0.07 0.08 -0.19 21 1 -0.12 0.00 -0.01 0.09 0.01 0.02 -0.12 0.02 0.00 22 1 0.09 0.08 -0.13 -0.09 -0.10 0.11 0.09 -0.03 -0.13 23 1 -0.11 -0.03 -0.04 0.01 0.05 -0.01 -0.19 0.04 -0.17 24 1 0.13 0.07 -0.01 -0.12 -0.14 0.05 0.06 -0.14 0.05 25 1 -0.19 0.21 -0.01 0.12 -0.25 0.02 -0.03 -0.15 -0.01 26 1 -0.04 0.02 0.10 0.02 -0.01 -0.11 -0.10 0.06 -0.11 27 1 -0.06 -0.07 -0.19 0.14 0.10 -0.39 -0.00 0.14 -0.02 28 6 0.01 0.05 -0.09 0.00 0.00 0.02 -0.01 -0.06 0.18 29 1 0.05 0.16 -0.22 -0.00 0.02 0.03 0.09 0.05 -0.09 30 1 0.07 0.12 -0.09 0.01 0.04 -0.01 0.12 -0.06 0.31 31 1 0.08 0.05 0.10 -0.01 0.01 0.08 0.12 -0.09 0.35 32 1 -0.07 -0.21 -0.06 -0.06 -0.22 -0.11 0.07 0.04 -0.04 33 1 0.07 -0.02 0.16 0.06 -0.05 0.09 0.03 -0.12 -0.22 34 1 -0.07 0.16 0.05 -0.13 0.19 0.07 0.04 -0.06 -0.01 35 1 0.03 -0.14 0.14 0.21 -0.11 0.18 0.07 0.03 -0.02 36 1 0.22 -0.02 -0.07 0.26 -0.00 -0.05 -0.13 0.02 0.03 37 1 0.08 -0.09 0.06 -0.10 0.06 0.32 0.08 -0.00 -0.19 38 1 0.37 0.03 -0.03 -0.05 -0.07 -0.08 0.03 0.05 0.05 39 1 -0.02 -0.02 -0.09 -0.10 -0.04 -0.03 0.14 0.03 0.04 25 26 27 A A A Frequencies -- 785.1967 820.5293 833.9496 Red. masses -- 2.2530 1.6825 1.3799 Frc consts -- 0.8184 0.6674 0.5654 IR Inten -- 0.2033 3.3335 3.0699 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.04 -0.06 0.03 -0.02 0.04 -0.01 2 6 0.03 0.01 -0.00 -0.01 -0.04 0.03 -0.01 0.02 -0.04 3 6 0.05 -0.03 0.00 0.04 0.00 -0.06 0.00 -0.04 0.01 4 6 -0.02 -0.04 -0.04 0.04 0.07 -0.07 -0.02 -0.04 0.03 5 6 -0.09 0.01 0.00 0.03 0.11 -0.01 -0.02 -0.01 0.00 6 6 -0.01 0.02 -0.01 -0.00 -0.01 -0.03 0.00 0.03 0.03 7 6 0.01 0.04 -0.00 -0.01 -0.04 -0.01 0.02 0.01 -0.05 8 6 0.02 -0.09 -0.01 0.01 -0.05 -0.03 0.03 -0.06 -0.07 9 6 0.03 -0.06 -0.09 -0.02 0.01 -0.02 -0.01 -0.01 0.01 10 6 -0.09 0.07 0.11 -0.04 0.03 -0.02 -0.02 -0.02 0.04 11 6 -0.05 0.15 0.03 0.01 -0.02 -0.00 0.02 0.00 -0.03 12 1 -0.01 0.36 -0.40 0.07 -0.02 0.06 0.04 -0.03 0.08 13 1 0.11 -0.29 -0.01 -0.03 0.04 0.00 -0.10 0.07 -0.03 14 6 -0.00 0.04 0.03 -0.01 -0.03 -0.01 0.04 0.02 -0.04 15 1 0.09 -0.02 0.00 -0.05 -0.01 -0.03 0.08 0.06 0.19 16 1 0.09 0.04 0.04 -0.02 0.01 -0.01 -0.11 -0.16 -0.04 17 6 0.03 -0.04 -0.04 0.02 0.01 0.02 -0.01 0.02 0.01 18 6 0.07 -0.09 -0.03 0.01 0.02 0.03 -0.03 0.03 0.04 19 1 -0.14 0.22 0.01 0.05 -0.10 0.01 0.07 -0.17 0.01 20 1 0.16 -0.21 0.32 -0.00 0.07 -0.09 -0.03 0.13 -0.18 21 1 0.12 0.01 -0.02 -0.10 -0.02 0.01 -0.03 -0.09 -0.00 22 1 0.00 0.03 0.05 0.06 0.06 -0.08 -0.00 -0.03 -0.01 23 1 -0.13 -0.04 0.10 -0.06 0.03 -0.02 -0.02 0.01 0.04 24 1 -0.05 0.02 -0.09 0.04 0.04 -0.02 0.08 0.10 0.01 25 1 -0.03 0.11 0.04 -0.06 0.12 0.02 -0.16 0.23 0.04 26 1 -0.03 -0.23 0.17 0.10 -0.11 0.12 0.16 -0.19 0.22 27 1 -0.05 0.09 0.08 -0.06 0.03 0.33 -0.06 0.13 0.58 28 6 -0.02 0.00 0.01 0.01 -0.00 0.09 -0.01 0.01 -0.01 29 1 0.02 0.02 -0.10 -0.01 -0.12 0.19 0.01 0.00 -0.04 30 1 0.03 -0.04 0.11 -0.03 -0.09 0.14 0.01 -0.03 0.04 31 1 0.04 -0.02 0.02 -0.05 -0.01 -0.11 0.02 -0.00 -0.03 32 1 -0.00 -0.03 -0.04 -0.19 -0.26 -0.10 0.10 0.13 0.04 33 1 0.00 -0.05 -0.06 0.12 0.10 0.33 -0.10 -0.04 -0.17 34 1 0.02 -0.01 0.02 -0.22 0.16 0.06 0.11 -0.01 -0.00 35 1 0.09 -0.03 0.03 0.15 -0.15 0.17 -0.01 -0.03 -0.01 36 1 -0.05 0.00 0.01 -0.16 0.06 0.08 0.20 -0.02 -0.08 37 1 0.05 0.08 -0.07 0.01 0.08 -0.09 -0.04 -0.01 0.17 38 1 0.02 0.05 0.02 0.01 0.23 0.08 0.06 -0.10 -0.06 39 1 -0.01 0.00 -0.03 -0.09 -0.10 -0.28 -0.00 0.06 0.09 28 29 30 A A A Frequencies -- 836.2081 864.0295 866.6285 Red. masses -- 2.1394 1.6736 2.4742 Frc consts -- 0.8814 0.7361 1.0949 IR Inten -- 0.4412 4.1425 1.0340 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.05 0.01 -0.04 -0.02 0.03 -0.07 -0.06 2 6 0.07 -0.04 0.02 -0.08 -0.04 0.01 -0.12 -0.04 0.05 3 6 -0.01 0.07 -0.01 -0.04 0.08 0.01 -0.04 0.12 0.01 4 6 -0.00 0.04 0.00 0.07 0.03 0.03 0.09 0.03 0.00 5 6 -0.07 -0.07 -0.00 0.03 -0.03 -0.05 0.04 -0.04 -0.02 6 6 -0.07 -0.02 -0.02 0.01 0.01 0.03 0.04 0.02 0.01 7 6 0.05 0.09 -0.03 0.01 -0.00 -0.07 0.02 0.02 0.01 8 6 -0.03 0.07 -0.02 -0.02 0.01 -0.02 -0.01 -0.01 -0.01 9 6 0.03 -0.06 0.05 0.03 -0.00 0.06 -0.06 0.01 -0.02 10 6 0.06 -0.09 0.06 -0.00 0.03 -0.06 -0.06 -0.04 0.01 11 6 0.04 0.03 -0.02 0.01 0.01 0.05 -0.09 0.04 -0.04 12 1 -0.03 -0.04 0.04 0.01 0.09 -0.13 -0.16 0.00 -0.05 13 1 -0.07 0.05 -0.02 0.22 -0.08 0.05 -0.16 0.00 -0.04 14 6 0.05 0.07 -0.03 -0.04 -0.05 0.03 0.05 0.12 0.03 15 1 0.16 0.09 0.29 -0.06 -0.12 -0.25 -0.01 0.23 0.27 16 1 -0.11 -0.21 -0.04 0.21 0.12 0.04 -0.13 -0.04 0.02 17 6 -0.06 0.01 -0.03 -0.06 -0.01 -0.04 0.16 -0.03 -0.01 18 6 -0.05 -0.01 -0.01 0.02 0.01 -0.04 -0.03 -0.08 0.04 19 1 0.00 0.01 -0.01 0.08 0.21 -0.01 -0.07 -0.19 0.03 20 1 0.01 0.02 -0.00 0.02 -0.05 0.10 -0.17 -0.12 -0.03 21 1 0.18 -0.05 -0.01 0.22 0.11 0.00 -0.14 -0.10 -0.05 22 1 -0.16 -0.11 0.19 -0.17 0.00 0.23 0.28 -0.07 -0.30 23 1 0.08 -0.06 0.07 -0.09 0.05 -0.06 -0.07 -0.06 0.00 24 1 0.01 -0.03 0.05 0.03 -0.06 0.05 -0.06 0.04 -0.02 25 1 -0.11 -0.02 -0.02 -0.17 -0.04 0.01 0.00 0.06 0.00 26 1 -0.11 0.05 -0.04 0.06 0.04 -0.01 -0.01 -0.03 0.03 27 1 0.13 0.07 0.19 -0.01 0.07 0.49 -0.00 0.02 -0.08 28 6 -0.02 -0.01 -0.03 0.00 -0.03 0.04 0.02 -0.02 0.01 29 1 0.01 0.08 -0.13 -0.01 -0.00 0.06 -0.02 0.01 0.12 30 1 0.02 0.05 -0.05 0.00 0.04 -0.03 -0.03 0.06 -0.12 31 1 0.03 -0.01 0.11 -0.01 -0.01 0.11 -0.03 0.01 0.08 32 1 -0.10 -0.04 0.00 0.11 0.01 0.02 0.09 -0.06 -0.02 33 1 0.16 -0.01 0.07 0.13 0.00 0.01 0.21 -0.01 0.06 34 1 -0.06 0.05 -0.01 0.07 0.01 -0.04 0.05 -0.02 -0.06 35 1 -0.09 0.00 0.01 -0.08 0.15 -0.09 -0.02 0.28 -0.14 36 1 -0.24 0.06 0.09 0.11 -0.05 -0.02 0.03 -0.09 0.02 37 1 0.12 -0.02 -0.28 -0.11 -0.14 0.19 -0.14 -0.14 0.18 38 1 0.13 0.30 0.10 0.11 -0.06 -0.05 0.05 -0.11 -0.07 39 1 -0.09 -0.11 -0.32 0.07 -0.07 -0.08 0.16 -0.13 -0.09 31 32 33 A A A Frequencies -- 879.1015 898.8977 913.5977 Red. masses -- 1.9973 1.5549 1.5546 Frc consts -- 0.9094 0.7402 0.7645 IR Inten -- 4.0165 2.1886 1.6337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.05 -0.02 0.06 -0.00 -0.03 0.05 -0.02 2 6 0.04 0.03 -0.05 0.03 0.01 -0.01 0.10 -0.00 -0.01 3 6 0.01 -0.09 -0.03 -0.01 -0.05 0.01 -0.02 -0.01 0.06 4 6 -0.03 0.00 0.03 -0.00 0.05 -0.01 -0.02 0.07 -0.02 5 6 0.04 0.02 0.01 0.05 0.02 -0.05 0.03 -0.06 -0.05 6 6 -0.01 -0.02 0.01 -0.00 -0.00 0.01 -0.05 0.01 0.04 7 6 0.03 -0.01 -0.06 -0.03 -0.04 0.03 0.01 0.03 -0.03 8 6 0.00 0.06 0.02 0.02 0.01 -0.00 0.03 -0.03 -0.00 9 6 -0.03 0.00 0.06 0.04 0.01 0.02 -0.00 0.00 0.01 10 6 0.04 -0.02 -0.06 -0.04 -0.04 -0.06 -0.01 -0.00 0.02 11 6 -0.07 -0.02 -0.01 -0.04 0.04 0.06 -0.01 0.01 -0.04 12 1 -0.27 -0.12 -0.02 -0.16 0.10 -0.26 0.04 -0.02 0.09 13 1 0.02 0.05 0.00 0.11 -0.22 0.03 -0.06 0.12 -0.03 14 6 -0.01 0.09 0.08 0.03 0.06 -0.01 -0.00 -0.03 0.02 15 1 -0.11 0.13 -0.00 0.05 0.11 0.20 0.02 -0.07 -0.09 16 1 0.02 0.16 0.08 0.14 -0.24 -0.02 -0.06 0.14 0.02 17 6 0.10 -0.04 -0.05 -0.03 -0.02 -0.07 0.02 -0.01 0.03 18 6 -0.02 -0.09 -0.03 -0.04 0.01 0.04 0.01 0.01 -0.03 19 1 -0.07 0.12 -0.00 0.18 -0.15 0.02 -0.08 0.09 -0.02 20 1 -0.17 -0.27 0.17 -0.11 0.08 -0.20 0.02 -0.03 0.08 21 1 0.07 0.08 -0.04 0.27 -0.21 -0.05 -0.14 0.10 0.03 22 1 0.11 -0.12 -0.09 -0.16 -0.10 0.22 0.08 -0.03 -0.12 23 1 0.06 0.05 -0.06 -0.16 -0.18 -0.08 -0.01 0.09 0.03 24 1 -0.11 -0.12 0.06 0.25 -0.04 0.02 -0.11 0.05 0.01 25 1 -0.06 -0.16 -0.01 0.06 0.04 -0.01 -0.04 0.01 0.02 26 1 0.08 0.20 -0.14 0.04 0.01 0.01 0.04 -0.05 0.04 27 1 0.08 0.01 0.41 -0.00 -0.07 -0.16 -0.01 0.05 0.17 28 6 0.01 0.01 0.00 0.02 -0.02 0.05 0.03 -0.05 0.01 29 1 -0.00 -0.05 0.05 -0.02 -0.03 0.14 -0.04 0.05 0.18 30 1 -0.02 -0.04 0.03 -0.02 0.03 -0.04 -0.05 0.16 -0.28 31 1 -0.02 0.01 -0.12 -0.04 -0.00 0.06 -0.07 0.00 0.24 32 1 -0.03 0.10 0.05 -0.04 -0.11 -0.04 -0.08 -0.20 -0.08 33 1 -0.19 0.06 -0.02 -0.05 0.10 0.17 0.06 0.08 0.23 34 1 -0.03 0.12 0.05 -0.07 -0.10 0.00 -0.08 -0.31 -0.03 35 1 0.00 -0.26 0.14 -0.06 -0.06 -0.01 -0.22 0.05 -0.14 36 1 0.10 0.13 -0.03 -0.02 -0.07 -0.03 -0.14 -0.24 -0.04 37 1 0.03 0.05 0.02 0.03 0.05 -0.05 0.13 0.13 -0.22 38 1 0.03 0.12 0.05 -0.09 -0.08 -0.01 -0.09 -0.12 -0.04 39 1 -0.15 0.07 -0.01 -0.02 0.09 0.16 -0.06 0.11 0.20 34 35 36 A A A Frequencies -- 930.6457 964.8990 968.3036 Red. masses -- 2.1764 1.9114 2.1321 Frc consts -- 1.1106 1.0485 1.1779 IR Inten -- 0.5085 0.8733 0.5350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.10 -0.02 -0.00 0.02 -0.01 0.12 0.07 2 6 -0.00 -0.04 -0.05 0.00 0.03 -0.03 -0.04 -0.07 -0.06 3 6 -0.03 -0.02 -0.08 -0.01 -0.03 0.01 -0.04 -0.04 -0.06 4 6 0.05 0.03 0.10 -0.01 0.01 0.03 0.12 0.06 0.03 5 6 0.06 -0.10 0.02 0.05 -0.01 -0.04 -0.04 -0.02 -0.04 6 6 -0.03 0.02 -0.04 0.01 -0.03 0.01 -0.01 0.01 -0.05 7 6 -0.02 0.04 -0.00 0.07 0.01 -0.05 -0.02 -0.01 0.06 8 6 0.02 -0.05 0.04 -0.04 0.06 0.05 0.05 -0.01 -0.04 9 6 0.04 0.03 -0.02 -0.09 -0.05 -0.07 -0.03 0.00 0.03 10 6 -0.06 -0.03 0.00 -0.07 0.02 0.00 -0.02 0.01 0.02 11 6 -0.08 0.08 -0.02 0.07 0.02 0.05 0.09 -0.04 -0.00 12 1 0.00 0.18 -0.14 0.24 0.16 -0.05 0.14 -0.09 0.16 13 1 -0.03 -0.06 -0.04 0.05 -0.13 0.03 0.03 0.13 0.01 14 6 0.03 -0.07 0.02 -0.01 -0.02 -0.09 -0.03 0.05 -0.02 15 1 0.13 -0.16 -0.10 -0.03 0.05 0.11 -0.08 0.10 0.05 16 1 0.07 0.07 0.02 -0.03 -0.22 -0.09 -0.11 0.01 -0.02 17 6 0.02 -0.05 0.05 -0.00 0.09 0.03 -0.02 0.05 -0.02 18 6 0.00 0.12 -0.01 0.04 -0.06 0.05 0.00 -0.11 -0.01 19 1 0.03 -0.02 -0.03 -0.13 -0.18 0.04 -0.06 0.07 0.02 20 1 -0.01 0.17 -0.13 0.17 0.03 0.02 -0.00 -0.19 0.17 21 1 -0.16 -0.03 0.03 -0.07 -0.11 0.00 0.08 0.10 -0.01 22 1 0.09 -0.12 -0.13 0.04 0.39 -0.01 -0.05 0.15 0.07 23 1 -0.02 -0.10 -0.00 -0.15 -0.15 -0.02 -0.12 0.14 0.02 24 1 0.04 -0.01 -0.02 -0.25 -0.22 -0.07 -0.08 0.18 0.03 25 1 0.02 -0.08 0.03 0.01 -0.19 -0.02 0.09 0.20 -0.01 26 1 -0.07 -0.06 0.00 -0.14 0.16 -0.17 0.15 -0.06 0.10 27 1 -0.07 0.06 -0.09 0.17 -0.02 0.11 -0.03 -0.03 -0.22 28 6 0.03 -0.02 -0.05 0.04 -0.03 0.01 -0.04 -0.04 0.02 29 1 -0.04 0.03 0.12 -0.04 -0.03 0.21 0.03 0.11 -0.19 30 1 -0.05 0.11 -0.27 -0.06 0.07 -0.18 0.08 0.05 0.05 31 1 -0.06 0.02 0.07 -0.08 0.01 0.05 0.08 -0.05 0.26 32 1 0.05 0.18 0.13 0.08 0.02 0.01 0.10 -0.06 0.00 33 1 0.03 0.01 -0.06 -0.08 0.03 -0.01 0.19 0.04 0.11 34 1 0.00 0.31 0.03 0.08 0.01 0.00 -0.05 0.14 0.01 35 1 -0.12 -0.29 0.15 -0.10 -0.06 -0.01 -0.12 -0.22 0.08 36 1 0.09 0.24 0.02 0.08 0.08 -0.02 0.12 0.02 -0.05 37 1 -0.01 -0.23 0.01 -0.01 0.01 0.06 -0.06 -0.29 0.05 38 1 -0.03 0.26 0.15 0.05 0.05 0.01 -0.12 0.06 0.08 39 1 -0.04 -0.01 -0.13 -0.11 0.02 -0.03 0.03 0.12 0.14 37 38 39 A A A Frequencies -- 975.5755 989.7793 1005.9232 Red. masses -- 1.7445 1.9995 1.7157 Frc consts -- 0.9782 1.1541 1.0229 IR Inten -- 2.0036 0.8773 3.6428 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.01 -0.03 -0.00 -0.00 0.03 -0.01 -0.05 2 6 -0.03 -0.06 -0.01 0.04 -0.03 0.00 -0.08 0.04 0.05 3 6 -0.02 0.01 -0.01 -0.01 0.03 -0.01 0.09 -0.07 -0.03 4 6 0.08 0.01 -0.04 0.01 -0.01 -0.00 -0.06 0.09 0.02 5 6 -0.06 0.04 0.01 -0.02 -0.04 0.04 -0.02 -0.04 0.01 6 6 -0.03 -0.01 0.01 -0.01 0.04 0.00 0.07 0.03 -0.02 7 6 -0.04 -0.06 -0.07 -0.02 0.02 -0.04 -0.02 -0.03 -0.02 8 6 0.03 0.05 0.09 0.03 -0.09 0.06 -0.01 0.02 0.02 9 6 0.03 0.01 -0.03 0.01 0.07 -0.05 0.01 0.02 -0.01 10 6 0.02 -0.04 0.03 0.13 0.06 -0.02 0.01 -0.02 0.01 11 6 -0.03 0.02 -0.01 0.02 -0.01 0.09 -0.01 -0.00 -0.00 12 1 -0.00 0.06 -0.05 0.02 0.08 -0.12 -0.03 -0.01 -0.00 13 1 -0.15 -0.11 -0.03 0.22 -0.15 0.08 -0.04 -0.02 -0.01 14 6 0.04 -0.00 -0.02 -0.10 -0.01 -0.03 0.02 0.00 -0.01 15 1 0.18 -0.05 0.10 -0.36 0.14 -0.06 0.08 -0.02 0.04 16 1 -0.11 -0.06 -0.03 0.10 -0.07 -0.02 -0.02 -0.04 -0.01 17 6 -0.02 -0.03 0.05 0.08 0.02 -0.03 -0.02 -0.01 0.02 18 6 0.03 0.04 -0.03 -0.07 -0.01 0.05 0.02 0.01 -0.01 19 1 -0.10 0.02 -0.03 -0.10 -0.27 0.02 -0.03 0.03 -0.01 20 1 0.13 0.07 0.02 -0.25 -0.00 -0.17 0.07 0.02 0.03 21 1 -0.14 -0.07 0.03 0.00 -0.21 -0.06 -0.03 -0.02 0.01 22 1 0.03 -0.06 -0.08 0.09 0.22 -0.05 -0.01 -0.00 -0.00 23 1 0.02 -0.21 0.02 0.26 -0.03 -0.01 -0.01 -0.04 0.00 24 1 -0.10 -0.16 -0.03 0.06 -0.01 -0.05 -0.05 0.01 -0.01 25 1 0.11 -0.29 -0.00 0.05 -0.14 0.04 0.02 -0.06 -0.00 26 1 0.04 0.25 -0.23 0.05 -0.03 -0.02 0.03 0.09 -0.06 27 1 -0.04 -0.03 0.28 -0.17 0.14 0.17 -0.09 0.03 0.12 28 6 -0.04 0.04 0.01 -0.04 -0.02 -0.04 -0.04 -0.08 -0.03 29 1 0.05 -0.01 -0.20 0.02 0.11 -0.24 0.02 0.22 -0.23 30 1 0.06 -0.12 0.27 0.07 0.06 -0.01 0.09 0.17 -0.15 31 1 0.08 -0.02 -0.12 0.07 -0.03 0.18 0.08 -0.06 0.45 32 1 0.01 -0.12 -0.06 -0.05 0.02 0.02 -0.24 -0.01 0.03 33 1 0.20 -0.02 0.09 0.13 -0.07 -0.04 -0.14 0.15 0.19 34 1 -0.11 -0.06 -0.01 -0.07 -0.02 -0.01 -0.06 0.10 0.06 35 1 0.03 0.04 -0.02 -0.06 -0.00 0.00 0.21 -0.15 0.13 36 1 0.02 -0.19 -0.06 -0.10 -0.05 0.02 0.03 0.09 0.05 37 1 -0.03 -0.19 -0.01 0.06 0.00 -0.13 -0.10 0.31 0.21 38 1 -0.02 -0.12 -0.02 -0.09 0.03 0.03 0.01 -0.11 -0.06 39 1 0.06 0.11 0.20 -0.01 -0.01 -0.00 0.26 -0.09 -0.03 40 41 42 A A A Frequencies -- 1024.3840 1046.2548 1065.4275 Red. masses -- 2.0834 2.0828 1.5716 Frc consts -- 1.2881 1.3433 1.0511 IR Inten -- 2.3605 6.8470 0.1421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.08 -0.05 -0.00 0.03 0.02 -0.03 0.02 0.01 2 6 -0.01 -0.03 0.05 -0.04 0.05 -0.03 0.01 -0.05 -0.01 3 6 0.01 -0.01 -0.06 -0.04 -0.06 0.02 0.01 0.03 -0.01 4 6 0.04 0.02 0.00 0.06 0.04 -0.03 -0.00 -0.01 -0.00 5 6 0.01 -0.06 0.16 -0.01 0.03 -0.04 -0.00 0.00 0.02 6 6 0.01 -0.03 0.00 0.04 -0.08 -0.03 0.01 0.00 -0.00 7 6 0.07 0.01 0.02 0.12 0.02 0.04 0.02 0.01 0.00 8 6 -0.03 0.04 -0.06 -0.12 0.01 -0.04 0.00 -0.00 -0.02 9 6 -0.08 -0.07 0.02 0.03 -0.06 0.00 -0.08 -0.02 -0.03 10 6 -0.07 -0.04 -0.02 0.08 0.06 0.04 0.02 0.09 -0.02 11 6 -0.01 0.05 -0.02 -0.04 0.01 0.02 -0.08 -0.07 -0.00 12 1 0.04 0.09 -0.04 -0.01 0.06 -0.05 -0.32 -0.20 -0.01 13 1 0.16 0.10 -0.00 -0.05 -0.10 0.01 0.05 0.03 0.02 14 6 -0.00 -0.05 0.03 -0.03 -0.03 0.00 0.06 0.02 0.03 15 1 -0.02 -0.08 -0.13 -0.14 0.02 -0.05 -0.01 0.07 0.07 16 1 0.19 0.04 0.03 -0.02 0.04 0.01 0.29 -0.20 0.02 17 6 0.02 0.04 -0.03 0.05 -0.03 0.01 -0.05 -0.03 0.00 18 6 -0.01 -0.01 0.05 -0.04 0.07 -0.01 0.09 0.02 0.02 19 1 0.14 -0.06 0.04 -0.01 -0.05 -0.02 -0.01 -0.03 0.01 20 1 -0.06 0.01 -0.06 0.02 0.15 -0.10 0.42 0.20 0.03 21 1 0.09 0.09 -0.02 -0.08 -0.07 -0.01 0.04 -0.34 -0.01 22 1 -0.00 0.13 0.05 0.09 -0.19 -0.11 -0.08 -0.07 0.07 23 1 0.13 0.00 -0.00 0.08 0.09 0.04 0.13 0.36 0.01 24 1 0.00 -0.12 0.02 0.04 -0.07 0.00 -0.29 0.04 -0.03 25 1 -0.09 0.12 -0.03 -0.29 -0.00 -0.00 0.02 0.05 -0.01 26 1 -0.04 -0.03 0.04 -0.36 -0.17 0.08 0.04 -0.00 0.01 27 1 0.21 -0.06 0.09 0.35 -0.13 -0.08 0.01 0.02 0.02 28 6 0.00 0.05 -0.09 -0.05 -0.01 0.02 0.00 -0.02 -0.01 29 1 -0.01 -0.02 -0.05 0.04 0.08 -0.23 -0.00 0.04 -0.01 30 1 -0.02 -0.02 -0.05 0.08 -0.01 0.16 0.00 0.06 -0.09 31 1 -0.00 0.04 -0.20 0.09 -0.05 0.13 0.00 -0.01 0.09 32 1 -0.33 0.11 0.10 0.11 -0.16 -0.08 0.01 0.01 0.00 33 1 0.25 -0.06 0.04 0.03 0.09 0.15 0.00 -0.02 -0.02 34 1 -0.35 -0.04 0.02 -0.04 -0.11 0.00 0.06 0.05 -0.01 35 1 0.20 -0.03 0.10 -0.13 -0.08 -0.02 0.04 0.05 -0.01 36 1 -0.12 -0.22 0.01 0.13 0.02 -0.06 -0.02 -0.07 -0.01 37 1 0.01 0.03 -0.08 -0.07 0.02 0.14 0.02 -0.13 -0.06 38 1 -0.14 -0.16 -0.06 0.13 -0.02 -0.02 -0.10 0.04 0.04 39 1 0.11 0.09 0.21 -0.17 0.10 0.07 -0.05 0.03 0.03 43 44 45 A A A Frequencies -- 1072.1387 1082.0091 1100.0127 Red. masses -- 1.7863 1.7913 2.2357 Frc consts -- 1.2098 1.2356 1.5939 IR Inten -- 1.1747 0.0868 0.8861 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.01 -0.02 -0.04 -0.06 -0.03 0.02 -0.01 2 6 -0.02 -0.06 0.01 0.04 0.08 0.04 0.00 -0.02 0.01 3 6 0.07 0.03 -0.02 -0.11 -0.04 -0.03 0.01 0.01 -0.02 4 6 -0.05 0.01 0.01 0.09 -0.03 0.05 0.00 0.00 0.02 5 6 -0.00 -0.01 0.03 0.04 -0.04 0.02 0.01 -0.02 -0.00 6 6 -0.03 -0.03 0.00 0.05 0.03 0.03 0.03 -0.02 0.02 7 6 0.00 -0.01 -0.02 -0.00 -0.00 -0.01 0.04 -0.00 -0.02 8 6 -0.01 0.01 0.03 -0.02 -0.01 0.02 -0.05 -0.04 0.05 9 6 0.11 -0.03 -0.02 0.02 0.03 -0.01 0.12 0.07 -0.02 10 6 -0.08 0.10 0.01 -0.06 0.05 -0.02 -0.01 0.09 -0.02 11 6 0.06 -0.06 0.02 0.02 -0.05 0.01 -0.10 -0.08 -0.02 12 1 0.30 0.04 0.12 0.11 -0.02 0.06 -0.12 -0.11 0.02 13 1 -0.04 0.02 0.03 -0.06 -0.02 0.01 -0.28 -0.12 -0.03 14 6 -0.04 0.07 -0.01 0.00 0.06 -0.01 0.14 -0.04 -0.01 15 1 -0.33 0.27 0.08 -0.09 0.14 0.10 0.28 -0.10 0.07 16 1 -0.23 0.07 -0.01 -0.12 -0.02 -0.01 0.19 -0.19 -0.02 17 6 -0.00 -0.05 -0.01 -0.03 -0.04 0.01 -0.04 0.13 0.02 18 6 -0.03 0.01 -0.03 0.04 -0.00 -0.03 -0.08 -0.09 -0.02 19 1 -0.04 0.02 -0.03 -0.02 0.07 -0.02 -0.23 -0.05 -0.01 20 1 0.08 0.05 0.00 0.17 0.03 0.07 -0.18 -0.18 0.05 21 1 -0.01 -0.09 -0.01 -0.01 -0.11 0.00 0.01 0.34 0.04 22 1 -0.02 -0.39 -0.04 -0.04 -0.20 0.00 -0.04 0.26 0.05 23 1 -0.10 0.10 0.00 -0.16 0.06 -0.03 -0.06 0.15 -0.02 24 1 0.20 -0.08 -0.02 -0.01 0.07 -0.01 0.27 0.14 -0.02 25 1 -0.02 -0.12 0.01 -0.01 -0.03 0.01 -0.09 -0.16 0.04 26 1 -0.22 -0.05 -0.02 -0.05 -0.01 -0.01 -0.29 -0.13 0.02 27 1 0.10 -0.06 0.08 -0.08 0.05 0.04 0.04 0.00 0.05 28 6 0.04 -0.01 -0.02 -0.01 0.03 -0.01 0.00 0.01 0.00 29 1 -0.03 -0.02 0.15 0.02 -0.03 -0.06 0.01 0.01 -0.01 30 1 -0.05 0.05 -0.17 0.02 -0.06 0.10 0.00 -0.01 0.02 31 1 -0.07 0.03 -0.01 0.04 0.00 -0.10 0.01 0.00 -0.02 32 1 -0.14 0.09 0.05 0.02 0.11 0.09 -0.06 0.06 0.04 33 1 -0.03 -0.00 -0.02 0.30 -0.15 -0.13 0.03 -0.02 -0.02 34 1 0.08 0.11 0.01 -0.36 -0.11 0.01 -0.05 0.03 0.00 35 1 0.24 0.09 0.03 -0.30 -0.25 0.06 0.04 -0.00 0.02 36 1 -0.01 -0.14 -0.02 -0.13 0.18 0.09 -0.04 -0.06 0.00 37 1 -0.02 -0.19 -0.03 0.05 0.38 -0.03 0.01 -0.03 -0.04 38 1 -0.06 -0.03 0.01 -0.08 -0.04 -0.05 -0.08 -0.00 0.00 39 1 0.06 0.04 0.09 0.07 -0.07 -0.05 -0.05 0.04 0.05 46 47 48 A A A Frequencies -- 1109.5889 1123.7512 1128.3889 Red. masses -- 1.9485 2.1720 1.7698 Frc consts -- 1.4135 1.6161 1.3277 IR Inten -- 1.4035 1.7759 1.5092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.04 -0.01 0.02 0.02 -0.08 -0.01 0.02 2 6 0.05 -0.07 0.03 -0.01 -0.02 -0.00 0.02 -0.03 -0.03 3 6 0.02 0.07 -0.04 0.03 0.01 -0.01 -0.01 0.02 0.02 4 6 -0.05 -0.04 0.05 -0.02 0.02 0.02 0.00 -0.03 -0.03 5 6 0.10 0.01 -0.07 0.01 -0.04 -0.03 -0.01 0.06 0.06 6 6 0.07 0.03 0.05 0.01 -0.04 0.00 0.12 0.02 0.00 7 6 0.02 -0.02 0.03 0.09 0.03 -0.00 0.05 -0.02 -0.02 8 6 -0.02 0.02 -0.07 -0.08 -0.09 0.04 -0.05 -0.00 0.04 9 6 -0.02 -0.04 0.06 -0.02 0.18 -0.01 -0.08 0.03 -0.07 10 6 0.04 0.00 -0.04 0.00 -0.10 -0.04 -0.02 0.01 0.02 11 6 -0.00 0.02 0.05 0.08 0.01 0.01 0.01 -0.02 -0.02 12 1 0.02 0.09 -0.08 -0.15 -0.11 -0.01 0.07 -0.02 0.07 13 1 -0.13 -0.21 0.01 0.17 0.08 0.02 -0.19 -0.02 -0.03 14 6 -0.01 -0.01 -0.05 -0.05 0.06 -0.01 0.00 0.02 0.03 15 1 0.09 -0.04 0.05 0.14 -0.04 0.05 0.13 -0.07 -0.02 16 1 -0.21 0.01 -0.05 -0.09 -0.00 -0.01 -0.20 0.19 0.04 17 6 0.03 -0.01 0.05 -0.03 -0.08 0.01 -0.03 -0.03 -0.05 18 6 -0.00 0.02 -0.04 0.09 0.02 -0.03 0.05 -0.00 0.06 19 1 -0.03 0.08 -0.03 -0.03 0.11 -0.02 0.47 0.11 0.08 20 1 0.03 0.00 0.04 -0.07 -0.10 0.05 -0.10 -0.03 -0.05 21 1 -0.13 0.07 0.04 -0.03 -0.25 -0.01 0.15 0.24 -0.00 22 1 0.09 -0.04 -0.11 -0.03 0.20 0.03 -0.09 -0.15 0.09 23 1 -0.30 -0.12 -0.07 -0.13 -0.13 -0.05 0.12 -0.25 0.01 24 1 -0.09 -0.11 0.06 -0.17 0.42 -0.01 0.24 -0.02 -0.07 25 1 -0.15 0.11 -0.01 -0.21 -0.12 0.07 0.14 -0.02 -0.01 26 1 0.16 0.03 0.04 -0.29 -0.19 0.07 -0.12 0.03 -0.05 27 1 0.06 -0.05 -0.04 0.08 0.03 -0.04 -0.08 0.07 0.08 28 6 -0.06 -0.01 0.02 0.00 0.03 0.02 -0.01 -0.04 -0.03 29 1 0.04 0.07 -0.24 0.01 -0.09 0.01 -0.01 0.12 -0.06 30 1 0.10 -0.02 0.19 -0.02 -0.07 0.09 0.03 0.10 -0.13 31 1 0.14 -0.06 0.13 0.01 0.01 -0.15 0.01 -0.02 0.21 32 1 -0.09 0.20 0.11 -0.18 0.08 0.06 0.09 -0.07 -0.06 33 1 -0.13 -0.03 -0.12 -0.05 0.04 0.03 0.07 -0.05 -0.03 34 1 0.03 0.15 -0.01 -0.07 -0.01 0.01 0.09 -0.01 -0.02 35 1 0.12 0.07 0.04 0.17 0.07 0.02 -0.07 0.04 -0.04 36 1 -0.17 -0.08 0.05 0.02 -0.19 -0.05 0.01 -0.04 -0.04 37 1 0.09 -0.10 -0.21 -0.02 -0.06 0.01 0.01 -0.04 -0.02 38 1 -0.35 0.05 0.05 0.09 -0.03 -0.02 -0.14 0.11 0.06 39 1 -0.06 0.01 0.05 -0.15 0.08 0.07 -0.23 0.04 -0.01 49 50 51 A A A Frequencies -- 1151.6205 1165.0813 1176.7507 Red. masses -- 1.5010 1.9792 1.5867 Frc consts -- 1.1729 1.5829 1.2946 IR Inten -- 0.6344 2.5302 3.1422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.10 -0.06 -0.01 0.04 0.03 -0.06 0.00 2 6 -0.02 -0.01 -0.07 0.00 -0.04 -0.03 0.02 0.07 0.01 3 6 0.03 0.01 0.04 0.03 0.03 0.02 -0.06 -0.02 -0.00 4 6 -0.02 0.02 -0.02 -0.05 0.02 -0.00 0.07 -0.03 0.03 5 6 0.01 -0.05 0.05 0.08 -0.06 -0.07 0.11 0.06 0.03 6 6 0.06 0.02 -0.06 0.10 0.04 0.02 -0.07 -0.02 -0.03 7 6 -0.02 0.03 0.04 -0.02 -0.03 -0.04 -0.03 0.03 -0.03 8 6 0.01 0.00 -0.03 -0.01 0.05 0.05 0.03 -0.00 0.02 9 6 0.01 0.00 0.03 0.04 -0.05 -0.03 -0.00 -0.02 -0.01 10 6 -0.00 0.03 -0.05 -0.05 -0.07 0.08 -0.04 0.00 0.00 11 6 -0.02 -0.02 0.03 -0.00 0.03 -0.08 0.00 0.00 -0.01 12 1 0.08 0.06 -0.03 0.04 -0.00 0.06 -0.01 -0.01 0.01 13 1 -0.08 -0.12 0.02 0.19 0.29 -0.04 0.00 0.04 -0.01 14 6 0.02 0.01 -0.03 -0.01 -0.03 0.05 0.00 -0.00 0.00 15 1 -0.01 0.05 0.06 -0.19 0.04 -0.11 -0.00 0.00 -0.01 16 1 -0.06 -0.05 -0.03 0.25 0.02 0.05 0.00 0.01 0.00 17 6 -0.01 0.01 0.03 0.02 0.03 -0.04 0.00 0.00 -0.01 18 6 0.00 -0.01 -0.03 -0.04 -0.00 0.03 -0.00 -0.01 0.01 19 1 -0.05 0.04 -0.02 -0.12 -0.16 0.01 0.02 -0.01 0.01 20 1 0.06 -0.01 0.05 0.09 0.11 -0.05 0.00 0.00 -0.00 21 1 -0.06 0.04 0.02 0.08 -0.11 -0.04 0.02 0.02 -0.00 22 1 0.01 -0.06 -0.03 -0.01 -0.04 0.03 -0.00 -0.01 0.01 23 1 -0.01 -0.05 -0.05 -0.20 0.19 0.08 -0.18 0.07 -0.00 24 1 -0.01 -0.15 0.03 0.01 0.22 -0.03 0.01 0.09 -0.01 25 1 -0.12 0.02 0.01 0.33 0.03 -0.04 0.21 0.05 -0.02 26 1 0.27 0.10 -0.00 -0.24 0.03 -0.07 -0.09 -0.03 -0.01 27 1 -0.21 0.12 -0.15 -0.11 0.03 0.01 -0.05 0.04 0.05 28 6 0.00 0.01 -0.01 -0.05 0.04 0.03 -0.05 -0.04 -0.02 29 1 -0.00 -0.01 -0.00 0.04 -0.06 -0.18 0.01 0.13 -0.20 30 1 -0.01 -0.01 -0.00 0.05 -0.11 0.27 0.10 0.08 0.02 31 1 -0.01 0.01 -0.06 0.12 -0.03 -0.08 0.08 -0.05 0.20 32 1 -0.25 0.06 0.04 -0.13 0.03 0.02 -0.06 0.13 0.09 33 1 0.21 -0.08 -0.01 0.05 -0.02 -0.01 -0.27 0.12 0.07 34 1 -0.13 -0.20 0.00 0.08 -0.01 -0.00 -0.27 -0.15 0.00 35 1 -0.00 0.07 -0.05 -0.12 -0.01 -0.03 0.38 0.25 0.00 36 1 0.15 -0.35 -0.18 0.04 -0.13 -0.06 0.00 -0.05 -0.03 37 1 -0.06 0.21 0.18 -0.02 0.15 0.08 0.03 -0.25 -0.10 38 1 0.40 0.04 -0.00 -0.02 0.08 0.05 0.29 -0.05 -0.07 39 1 -0.27 0.03 -0.08 -0.08 -0.02 -0.06 -0.33 0.08 0.03 52 53 54 A A A Frequencies -- 1190.0633 1219.0166 1223.5207 Red. masses -- 2.1877 2.1176 1.4067 Frc consts -- 1.8255 1.8540 1.2407 IR Inten -- 0.2183 5.2407 1.1682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 0.01 -0.01 -0.00 -0.00 0.01 0.04 2 6 0.02 0.00 -0.02 -0.00 0.02 -0.05 -0.00 -0.02 -0.03 3 6 -0.04 -0.00 0.03 0.00 -0.02 0.10 0.01 0.02 0.02 4 6 0.03 -0.03 -0.05 -0.02 0.05 -0.11 -0.01 -0.02 -0.02 5 6 -0.03 0.11 0.13 0.15 -0.12 0.12 0.03 0.03 0.06 6 6 0.11 0.03 -0.00 -0.06 -0.01 -0.00 -0.02 0.00 -0.02 7 6 -0.01 -0.04 0.03 0.00 0.03 0.00 -0.03 -0.02 -0.03 8 6 -0.03 0.03 -0.03 0.02 -0.03 -0.00 0.03 0.03 -0.00 9 6 0.12 0.02 0.06 -0.02 0.04 -0.00 0.00 -0.07 0.03 10 6 -0.09 -0.09 -0.01 -0.06 0.02 -0.05 -0.02 0.03 -0.02 11 6 0.02 0.02 -0.03 -0.01 -0.02 0.01 0.03 -0.01 0.05 12 1 0.00 -0.00 -0.00 0.12 0.06 0.00 -0.25 -0.13 -0.04 13 1 0.27 0.21 0.01 -0.04 -0.05 0.01 0.08 -0.05 0.05 14 6 -0.01 0.01 -0.01 0.03 0.01 -0.01 -0.03 0.03 -0.04 15 1 -0.06 0.05 0.02 -0.07 0.08 0.05 0.28 -0.13 0.06 16 1 0.20 -0.13 -0.01 -0.04 -0.03 -0.02 -0.12 -0.02 -0.04 17 6 -0.00 0.01 0.03 -0.03 0.00 0.01 0.02 -0.05 0.03 18 6 -0.01 0.01 -0.08 0.02 -0.02 -0.00 0.00 0.05 -0.04 19 1 -0.40 -0.03 -0.08 0.06 0.06 0.01 0.05 0.10 -0.03 20 1 -0.02 -0.06 0.06 0.03 -0.04 0.04 -0.26 -0.11 -0.02 21 1 -0.09 -0.26 -0.00 -0.01 0.06 0.02 -0.10 -0.09 0.02 22 1 0.03 0.15 -0.03 -0.03 -0.08 0.01 0.07 0.29 -0.04 23 1 0.04 -0.03 0.01 0.02 -0.04 -0.04 -0.11 0.21 -0.01 24 1 -0.02 0.00 0.06 -0.02 -0.02 -0.00 0.07 0.00 0.03 25 1 -0.32 -0.10 0.02 -0.11 -0.03 0.03 0.34 0.15 -0.05 26 1 0.10 0.06 0.02 0.04 -0.04 0.02 -0.33 -0.14 0.02 27 1 -0.05 -0.01 0.05 0.08 -0.01 0.04 0.15 -0.12 0.08 28 6 0.00 -0.04 -0.05 -0.07 0.06 -0.02 -0.00 -0.01 -0.02 29 1 -0.03 0.11 0.02 0.05 -0.02 -0.29 -0.01 0.05 -0.02 30 1 0.02 0.12 -0.18 0.06 -0.06 0.22 0.02 0.05 -0.05 31 1 -0.03 -0.00 0.18 0.15 -0.02 -0.13 0.00 -0.01 0.06 32 1 0.18 -0.13 -0.10 -0.06 -0.21 -0.15 -0.04 0.00 -0.01 33 1 -0.02 -0.00 0.02 -0.17 0.16 0.24 0.13 -0.08 -0.05 34 1 0.09 -0.02 -0.01 0.34 -0.05 0.00 0.04 -0.04 -0.01 35 1 0.02 0.09 -0.04 -0.15 0.07 -0.09 -0.17 -0.05 -0.03 36 1 -0.01 0.13 0.02 0.08 0.32 0.03 0.05 -0.07 -0.05 37 1 0.02 -0.11 -0.05 -0.01 -0.19 0.00 -0.02 0.19 0.09 38 1 -0.22 0.09 0.06 -0.23 0.11 0.09 0.01 0.04 0.04 39 1 -0.20 0.03 -0.01 0.24 -0.12 -0.10 0.20 -0.08 -0.08 55 56 57 A A A Frequencies -- 1238.4899 1258.8273 1286.9773 Red. masses -- 1.5358 1.5227 1.3248 Frc consts -- 1.3879 1.4217 1.2928 IR Inten -- 2.4673 0.5576 1.8557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.02 -0.00 0.03 0.05 -0.01 0.01 -0.01 2 6 -0.01 0.01 0.01 0.01 -0.03 -0.02 0.01 -0.03 0.06 3 6 0.00 -0.03 0.01 -0.01 0.04 -0.01 -0.00 0.03 -0.05 4 6 0.00 0.03 -0.01 -0.01 -0.05 -0.00 -0.01 -0.00 0.01 5 6 -0.07 -0.03 0.02 0.03 0.11 0.03 0.05 -0.01 -0.03 6 6 0.05 0.00 0.01 -0.07 -0.00 -0.02 -0.01 -0.01 -0.01 7 6 0.02 -0.01 -0.04 0.00 -0.01 0.00 -0.00 0.01 -0.00 8 6 -0.03 0.00 0.01 -0.00 -0.04 0.02 0.00 -0.00 -0.00 9 6 -0.04 -0.02 0.06 -0.02 0.05 0.02 -0.02 0.01 -0.01 10 6 0.05 -0.04 -0.06 0.02 -0.06 -0.04 -0.05 0.00 0.04 11 6 -0.02 0.03 0.06 -0.03 0.03 -0.01 -0.02 -0.01 -0.02 12 1 0.01 0.12 -0.12 0.09 0.11 -0.04 0.08 0.03 0.01 13 1 0.15 -0.08 0.05 0.04 0.03 -0.01 0.14 0.11 0.00 14 6 0.01 -0.02 -0.08 0.02 -0.03 -0.02 0.02 0.02 -0.03 15 1 -0.15 0.11 0.05 -0.25 0.13 -0.01 -0.16 0.15 0.07 16 1 0.01 -0.15 -0.08 0.10 -0.08 -0.02 0.23 -0.21 -0.03 17 6 0.01 0.03 0.07 -0.01 0.04 0.02 -0.03 -0.01 0.07 18 6 -0.02 -0.03 -0.03 0.00 -0.05 0.01 0.03 0.00 -0.04 19 1 0.09 0.13 -0.01 -0.00 0.01 0.02 0.23 0.22 -0.01 20 1 0.16 0.02 0.09 0.20 0.04 0.06 -0.24 -0.18 0.04 21 1 -0.13 0.17 0.06 -0.01 0.15 0.03 -0.13 -0.05 0.06 22 1 0.06 -0.25 -0.10 -0.01 -0.30 -0.03 0.01 0.05 -0.02 23 1 0.08 0.09 -0.05 -0.02 -0.18 -0.05 0.33 -0.03 0.06 24 1 0.10 0.34 0.07 -0.04 0.33 0.02 0.17 -0.21 -0.01 25 1 0.45 0.23 -0.06 -0.02 -0.04 0.03 0.02 0.02 -0.00 26 1 -0.18 -0.04 -0.01 -0.04 -0.05 0.02 -0.01 -0.00 -0.01 27 1 -0.19 0.14 0.05 0.33 -0.21 0.04 -0.04 0.04 -0.03 28 6 0.03 0.02 -0.00 -0.01 -0.04 -0.01 -0.03 0.01 0.00 29 1 -0.01 -0.06 0.10 -0.01 0.09 -0.04 0.00 -0.01 -0.06 30 1 -0.06 -0.02 -0.05 0.04 0.08 -0.07 0.04 -0.01 0.09 31 1 -0.05 0.03 -0.09 0.01 -0.02 0.13 0.05 -0.02 0.01 32 1 0.02 -0.07 -0.04 0.05 0.04 0.01 0.22 -0.08 -0.06 33 1 0.00 0.03 0.05 -0.02 -0.06 -0.09 -0.15 0.06 0.01 34 1 0.04 0.00 0.01 -0.05 -0.00 -0.02 0.10 0.21 -0.01 35 1 0.08 0.03 0.00 -0.11 -0.02 -0.01 -0.12 -0.12 0.03 36 1 -0.01 0.12 0.03 0.03 -0.22 -0.08 -0.11 -0.17 0.04 37 1 -0.00 -0.17 -0.03 0.00 0.31 0.07 0.02 0.13 -0.02 38 1 -0.08 0.01 0.00 0.06 0.02 0.03 0.26 -0.14 -0.11 39 1 -0.19 0.07 0.06 0.33 -0.12 -0.10 -0.11 0.07 0.07 58 59 60 A A A Frequencies -- 1297.5001 1305.0186 1319.6718 Red. masses -- 1.3163 1.2826 1.2558 Frc consts -- 1.3056 1.2870 1.2886 IR Inten -- 0.8173 2.2383 0.4983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.01 -0.00 -0.01 0.03 -0.01 -0.03 2 6 -0.00 -0.03 0.08 -0.01 0.00 0.01 -0.03 0.01 0.01 3 6 0.00 0.01 -0.03 0.01 -0.01 0.01 0.05 -0.02 0.05 4 6 -0.02 -0.00 -0.04 -0.03 0.01 -0.01 -0.03 0.00 -0.02 5 6 0.03 0.01 0.08 0.00 0.03 0.01 0.03 0.06 -0.02 6 6 -0.01 -0.03 -0.02 -0.00 -0.00 0.00 -0.04 -0.00 0.00 7 6 -0.00 0.02 -0.00 -0.01 -0.00 -0.02 0.00 0.02 0.01 8 6 0.00 0.00 0.01 0.01 -0.00 -0.03 -0.01 -0.02 0.02 9 6 0.02 -0.01 0.01 0.00 0.01 0.06 -0.03 -0.01 -0.03 10 6 -0.00 -0.00 -0.04 0.05 0.00 -0.04 0.02 0.00 0.03 11 6 0.02 0.01 0.02 -0.03 -0.00 -0.05 -0.00 0.00 -0.02 12 1 -0.09 -0.04 -0.02 0.37 0.17 0.07 -0.12 -0.07 -0.01 13 1 -0.04 -0.06 0.01 -0.37 -0.12 -0.07 0.10 0.11 -0.01 14 6 -0.01 -0.01 0.01 0.03 -0.00 0.07 -0.01 0.00 -0.02 15 1 0.13 -0.11 -0.04 -0.16 0.09 -0.02 -0.06 0.03 0.00 16 1 -0.19 0.13 0.01 0.15 0.04 0.08 0.15 -0.12 -0.02 17 6 0.02 0.01 -0.05 -0.03 0.01 -0.01 0.00 -0.01 0.03 18 6 -0.02 -0.01 0.02 0.03 0.01 -0.02 -0.01 -0.00 -0.02 19 1 -0.18 -0.15 0.00 -0.08 0.01 -0.02 0.13 0.11 -0.00 20 1 0.19 0.13 -0.01 -0.16 -0.10 0.00 0.01 -0.01 0.02 21 1 0.09 0.06 -0.04 0.01 -0.32 -0.03 -0.06 0.03 0.03 22 1 -0.00 -0.06 0.00 -0.05 0.16 0.07 0.03 0.01 -0.04 23 1 -0.18 0.03 -0.04 -0.07 -0.24 -0.06 -0.21 -0.04 0.01 24 1 -0.09 0.17 0.01 -0.25 -0.07 0.06 0.27 0.07 -0.03 25 1 -0.01 -0.01 0.01 0.22 0.17 -0.04 -0.09 -0.08 0.03 26 1 0.02 0.02 -0.01 -0.24 -0.16 0.05 0.20 0.11 -0.04 27 1 -0.10 0.08 -0.01 0.01 -0.01 0.03 0.11 -0.05 -0.01 28 6 -0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.00 29 1 0.01 0.03 -0.07 0.01 0.05 -0.02 -0.01 0.06 -0.00 30 1 0.01 0.04 -0.03 -0.00 0.02 -0.03 0.03 0.04 -0.02 31 1 0.01 -0.01 -0.03 -0.02 -0.00 0.00 -0.00 -0.01 0.05 32 1 0.15 -0.12 -0.10 -0.07 0.02 0.00 -0.36 0.14 0.08 33 1 0.01 -0.01 -0.00 0.19 -0.09 -0.05 0.42 -0.20 -0.12 34 1 0.32 0.28 -0.01 0.09 0.02 0.01 0.14 -0.05 0.02 35 1 -0.27 -0.22 0.03 -0.04 -0.04 0.01 -0.17 -0.12 0.01 36 1 -0.14 -0.05 0.10 -0.01 0.09 0.04 -0.01 0.26 0.09 37 1 0.01 0.07 -0.01 -0.01 -0.07 -0.00 -0.03 -0.24 -0.01 38 1 0.33 -0.20 -0.15 0.04 -0.03 -0.03 0.05 -0.05 -0.05 39 1 -0.23 0.14 0.15 -0.11 0.05 0.05 -0.16 0.09 0.09 61 62 63 A A A Frequencies -- 1325.7066 1346.8610 1358.8876 Red. masses -- 1.2876 1.2553 1.3233 Frc consts -- 1.3333 1.3416 1.4397 IR Inten -- 2.2178 0.5085 1.6675 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 -0.01 2 6 0.01 0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 3 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.03 -0.00 0.01 4 6 0.02 -0.00 -0.00 -0.03 0.01 0.01 -0.03 0.01 0.01 5 6 -0.01 -0.03 0.02 0.02 0.01 -0.03 0.05 0.02 -0.06 6 6 -0.02 -0.01 -0.00 -0.00 0.03 -0.00 -0.01 0.01 0.01 7 6 0.04 0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.01 8 6 -0.06 -0.02 0.02 -0.03 -0.01 0.03 0.03 -0.01 -0.02 9 6 -0.05 -0.02 0.03 -0.00 -0.05 -0.02 -0.02 0.06 0.07 10 6 0.01 0.04 0.00 -0.02 -0.06 -0.04 -0.07 0.02 0.00 11 6 0.03 0.00 -0.03 -0.07 -0.03 0.04 -0.00 -0.01 0.02 12 1 -0.01 -0.05 0.04 0.43 0.26 0.01 -0.07 -0.04 -0.01 13 1 -0.21 -0.04 -0.04 0.02 -0.08 0.04 0.16 0.06 0.03 14 6 -0.01 -0.00 0.05 0.02 0.03 0.01 -0.01 0.00 -0.01 15 1 0.00 -0.03 -0.03 0.18 -0.06 0.06 0.17 -0.11 -0.00 16 1 0.06 0.07 0.05 -0.17 0.13 0.02 -0.15 0.08 -0.01 17 6 0.02 -0.01 -0.00 -0.00 -0.01 -0.02 0.02 0.02 -0.03 18 6 -0.03 -0.01 -0.07 0.01 0.02 -0.00 -0.01 -0.03 -0.01 19 1 -0.10 0.08 -0.06 -0.02 -0.01 -0.01 -0.25 -0.11 -0.02 20 1 0.29 0.11 0.06 -0.07 -0.02 -0.02 0.31 0.12 0.06 21 1 -0.00 -0.34 -0.04 0.05 -0.12 -0.02 0.07 -0.01 -0.03 22 1 0.05 0.28 -0.01 -0.01 0.15 0.02 0.01 -0.07 -0.03 23 1 -0.07 -0.21 -0.02 0.35 0.42 0.02 0.57 -0.28 0.03 24 1 0.59 0.13 0.04 0.07 0.35 -0.02 0.13 -0.19 0.07 25 1 0.16 0.06 -0.01 -0.02 -0.05 0.01 0.10 0.08 -0.01 26 1 0.22 0.14 -0.04 0.23 0.14 -0.05 -0.21 -0.15 0.06 27 1 0.01 0.03 -0.00 0.18 -0.11 0.01 0.05 -0.04 0.01 28 6 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.02 -0.00 -0.01 29 1 -0.00 0.01 0.01 -0.00 -0.02 -0.01 -0.03 -0.01 0.03 30 1 -0.01 -0.02 0.01 0.02 0.00 0.03 0.07 -0.01 0.10 31 1 -0.02 0.01 -0.02 0.04 -0.01 0.03 0.06 -0.02 0.09 32 1 0.08 -0.03 -0.02 0.03 -0.01 -0.00 -0.05 0.03 0.02 33 1 -0.15 0.07 0.06 0.10 -0.05 -0.05 0.16 -0.09 -0.07 34 1 -0.03 0.01 -0.01 -0.00 -0.01 0.00 -0.08 -0.07 0.01 35 1 0.02 0.02 -0.00 0.05 0.01 0.01 -0.04 -0.04 0.00 36 1 0.01 -0.08 -0.03 -0.00 0.03 0.01 0.02 0.07 0.01 37 1 0.01 0.04 -0.01 0.01 -0.06 -0.03 -0.02 -0.09 -0.00 38 1 0.01 0.00 0.01 0.06 -0.02 -0.02 -0.01 -0.00 -0.00 39 1 0.13 -0.05 -0.04 -0.02 0.00 -0.00 -0.09 0.03 0.02 64 65 66 A A A Frequencies -- 1373.0337 1376.4049 1384.5057 Red. masses -- 1.4613 1.3995 1.4028 Frc consts -- 1.6232 1.5621 1.5843 IR Inten -- 3.9094 3.8882 0.9751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.02 0.10 -0.04 -0.02 -0.01 -0.02 -0.00 2 6 0.04 -0.03 -0.00 -0.02 -0.03 -0.01 -0.02 0.07 0.03 3 6 -0.02 -0.02 0.00 -0.04 -0.03 -0.02 0.07 0.03 -0.00 4 6 -0.03 0.04 0.02 -0.04 0.04 0.02 0.02 -0.03 -0.02 5 6 -0.02 -0.05 0.01 0.02 -0.02 0.00 -0.02 0.01 -0.00 6 6 0.06 0.08 -0.03 -0.01 0.02 0.01 0.03 0.01 0.00 7 6 -0.05 -0.02 0.00 -0.04 0.01 -0.00 -0.02 -0.01 0.00 8 6 0.03 0.00 0.00 0.07 0.02 0.01 0.03 0.02 -0.00 9 6 -0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.01 -0.01 0.00 10 6 0.00 0.03 0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 11 6 0.02 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.02 0.01 12 1 -0.13 -0.07 -0.02 -0.09 -0.03 -0.03 -0.10 -0.00 -0.05 13 1 -0.03 0.02 -0.01 -0.09 -0.02 -0.01 -0.02 -0.01 -0.00 14 6 0.01 -0.01 -0.00 0.03 -0.01 0.00 0.09 -0.03 0.00 15 1 -0.10 0.06 -0.00 -0.16 0.11 0.02 -0.33 0.23 0.03 16 1 0.00 -0.01 -0.00 -0.03 0.03 0.01 -0.23 0.14 0.01 17 6 0.00 -0.03 0.00 0.00 -0.05 0.00 -0.02 -0.08 -0.01 18 6 -0.02 -0.00 0.00 -0.04 -0.01 -0.01 -0.04 0.00 -0.00 19 1 0.07 0.02 0.01 0.16 0.08 0.00 0.09 0.06 0.00 20 1 0.07 0.04 0.00 0.14 0.09 0.01 0.11 0.10 -0.02 21 1 -0.01 0.10 0.01 -0.02 0.08 0.01 0.01 0.15 0.02 22 1 0.01 0.11 0.01 0.02 0.27 0.02 -0.01 0.42 0.06 23 1 -0.03 -0.14 -0.01 0.03 -0.06 -0.01 0.09 0.01 0.00 24 1 -0.03 0.07 0.00 0.03 0.19 -0.00 -0.07 0.08 0.00 25 1 -0.05 -0.06 0.01 -0.21 -0.13 0.04 -0.09 -0.05 0.01 26 1 -0.07 -0.06 0.03 -0.09 -0.05 0.01 -0.08 -0.03 0.01 27 1 0.31 -0.24 0.03 0.08 -0.06 0.02 -0.01 -0.02 0.01 28 6 0.01 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 29 1 0.02 -0.02 -0.02 0.02 -0.01 -0.06 -0.02 -0.02 0.05 30 1 -0.03 -0.02 -0.01 -0.01 0.02 -0.01 0.01 -0.02 0.02 31 1 -0.03 0.01 -0.06 0.03 -0.01 -0.04 0.00 0.00 0.05 32 1 0.21 -0.11 -0.06 0.22 -0.11 -0.06 -0.12 0.04 0.03 33 1 0.13 -0.04 -0.01 0.22 -0.08 -0.06 -0.19 0.06 0.02 34 1 -0.06 -0.08 -0.00 0.07 0.12 0.00 -0.12 -0.08 0.01 35 1 0.27 0.14 0.02 0.24 0.14 -0.01 -0.34 -0.24 0.01 36 1 -0.06 0.35 0.12 0.04 -0.09 -0.04 0.00 -0.22 -0.06 37 1 0.06 -0.15 -0.10 -0.03 0.33 0.11 -0.01 -0.34 -0.07 38 1 0.46 -0.23 -0.20 -0.28 0.21 0.14 -0.02 -0.01 -0.00 39 1 0.11 -0.08 -0.10 -0.31 0.15 0.16 0.03 -0.05 -0.07 67 68 69 A A A Frequencies -- 1388.9835 1394.2057 1395.8220 Red. masses -- 1.4818 1.3380 1.4225 Frc consts -- 1.6843 1.5324 1.6329 IR Inten -- 2.3541 0.3663 1.0762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.00 -0.01 0.02 0.00 -0.00 -0.02 0.00 2 6 0.02 -0.13 -0.03 -0.00 -0.02 -0.01 0.02 0.05 0.02 3 6 -0.05 0.02 0.04 0.02 0.02 0.00 -0.08 -0.06 -0.00 4 6 0.07 -0.03 -0.02 -0.00 -0.01 0.00 0.03 0.02 -0.02 5 6 -0.01 0.03 -0.02 0.00 0.01 0.00 -0.02 -0.02 0.00 6 6 -0.01 -0.04 -0.00 -0.01 -0.04 0.00 0.01 0.05 -0.01 7 6 0.02 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.01 8 6 0.00 0.01 -0.00 0.03 0.03 -0.00 -0.05 -0.04 -0.01 9 6 -0.01 0.03 0.00 0.04 -0.04 -0.01 0.03 0.04 0.00 10 6 -0.00 -0.04 0.01 0.01 0.06 -0.00 0.03 0.02 0.03 11 6 -0.02 0.02 0.01 -0.06 -0.04 -0.01 -0.07 -0.03 -0.01 12 1 0.01 0.04 -0.02 0.09 0.03 0.01 0.03 0.01 0.01 13 1 0.03 -0.03 0.01 0.30 0.17 0.04 0.40 0.18 0.04 14 6 0.06 -0.02 0.00 0.01 -0.01 0.00 0.05 -0.02 -0.01 15 1 -0.17 0.12 0.03 0.18 -0.10 0.00 0.01 0.02 0.01 16 1 -0.19 0.13 0.01 -0.16 0.10 0.00 -0.28 0.12 -0.01 17 6 -0.01 -0.03 -0.01 0.02 0.06 0.01 -0.01 0.01 -0.01 18 6 -0.01 -0.00 -0.01 -0.08 -0.04 -0.01 -0.02 -0.01 0.00 19 1 -0.01 0.04 -0.00 0.43 0.21 0.02 0.05 0.05 0.01 20 1 0.09 0.06 -0.02 0.04 0.01 0.02 0.04 0.03 -0.02 21 1 0.02 0.03 -0.00 -0.03 -0.37 -0.03 0.03 -0.08 -0.01 22 1 -0.01 0.22 0.03 0.04 0.02 -0.02 -0.01 0.07 0.01 23 1 0.09 0.17 0.02 -0.03 -0.33 -0.03 -0.18 -0.12 0.01 24 1 0.07 -0.14 0.00 -0.26 0.26 -0.01 -0.07 -0.24 -0.00 25 1 -0.02 0.02 0.00 -0.12 -0.08 0.01 0.22 0.11 -0.04 26 1 -0.08 -0.02 -0.01 -0.05 -0.01 0.01 0.12 0.01 0.01 27 1 -0.17 0.12 -0.04 -0.20 0.13 -0.04 0.26 -0.16 0.05 28 6 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.01 29 1 -0.02 0.02 0.06 0.01 -0.01 -0.03 -0.02 -0.06 0.07 30 1 0.03 -0.01 0.03 -0.01 0.03 -0.03 -0.01 -0.03 0.02 31 1 -0.02 0.00 0.06 0.02 -0.01 -0.03 0.01 0.01 0.04 32 1 -0.33 0.19 0.11 0.05 0.01 -0.00 -0.19 0.02 0.03 33 1 -0.14 0.07 0.08 -0.05 0.01 0.01 0.07 0.00 0.01 34 1 0.14 -0.00 -0.01 -0.13 -0.10 -0.00 0.38 0.25 -0.01 35 1 0.08 0.16 -0.03 -0.04 -0.01 -0.00 0.13 0.06 0.00 36 1 -0.06 0.46 0.15 0.01 0.12 0.03 -0.03 -0.28 -0.06 37 1 -0.00 0.38 0.11 -0.01 0.01 0.01 0.03 0.02 -0.03 38 1 0.11 -0.10 -0.06 0.00 -0.05 -0.02 0.01 0.07 0.02 39 1 0.01 0.05 0.06 0.06 -0.01 -0.02 -0.01 -0.02 0.00 70 71 72 A A A Frequencies -- 1398.9432 1403.8946 1409.5540 Red. masses -- 1.6180 1.4718 1.5293 Frc consts -- 1.8657 1.7091 1.7903 IR Inten -- 1.4413 1.8403 0.9461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.00 -0.02 0.01 0.01 -0.04 0.01 0.01 2 6 0.01 0.02 0.02 0.02 0.02 0.01 0.02 0.05 0.01 3 6 -0.03 -0.01 0.01 -0.04 -0.02 0.01 -0.03 -0.04 -0.00 4 6 0.08 -0.02 -0.03 0.04 -0.01 -0.02 -0.02 0.02 0.01 5 6 -0.05 -0.03 -0.01 -0.01 0.01 -0.01 0.03 0.04 -0.01 6 6 0.05 0.06 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.01 7 6 -0.07 -0.02 0.00 0.01 -0.01 0.00 0.03 -0.01 0.00 8 6 0.11 0.04 0.01 0.01 0.02 -0.00 -0.01 -0.00 -0.01 9 6 -0.07 -0.02 -0.01 0.02 -0.01 0.02 0.04 0.07 -0.02 10 6 0.01 -0.00 -0.01 0.00 0.02 -0.01 -0.04 -0.08 -0.01 11 6 0.02 0.02 0.01 -0.02 -0.05 -0.02 0.05 0.04 0.02 12 1 0.01 -0.00 0.02 0.29 0.10 0.04 -0.11 -0.04 -0.00 13 1 -0.17 -0.13 -0.02 -0.04 0.07 -0.01 -0.27 -0.19 -0.03 14 6 -0.04 -0.01 0.01 -0.08 0.09 0.00 -0.02 -0.02 0.01 15 1 0.11 -0.11 -0.03 0.23 -0.08 0.05 -0.02 -0.02 0.02 16 1 0.08 0.01 0.01 0.38 -0.25 0.00 0.07 0.07 0.02 17 6 0.01 0.08 0.01 0.03 -0.11 -0.00 0.03 0.04 0.01 18 6 0.01 -0.02 -0.01 -0.05 0.01 0.01 -0.08 -0.06 -0.01 19 1 0.07 0.07 -0.00 0.07 -0.06 0.01 0.34 0.22 0.03 20 1 -0.02 -0.06 0.04 0.23 0.17 0.02 0.22 0.10 0.01 21 1 -0.01 -0.30 -0.02 -0.01 0.42 0.04 -0.06 -0.21 -0.02 22 1 0.01 -0.24 -0.04 0.06 0.22 -0.02 0.03 0.01 -0.00 23 1 0.10 0.06 -0.01 0.10 -0.18 -0.03 0.12 0.38 0.03 24 1 0.19 0.16 -0.01 -0.13 0.12 0.02 -0.11 -0.26 -0.02 25 1 -0.32 -0.19 0.06 -0.03 -0.01 -0.00 -0.01 0.04 -0.00 26 1 -0.25 -0.12 0.02 -0.08 -0.03 0.02 -0.06 -0.02 -0.01 27 1 0.16 -0.16 0.03 -0.12 0.07 -0.02 -0.15 0.09 -0.03 28 6 0.01 0.01 -0.02 0.00 -0.00 0.00 -0.01 -0.02 0.03 29 1 -0.02 -0.04 0.09 0.00 0.00 0.00 0.03 0.07 -0.10 30 1 -0.02 -0.09 0.05 -0.01 -0.00 -0.01 0.01 0.09 -0.07 31 1 -0.04 0.03 0.09 -0.01 0.00 0.01 0.01 -0.03 -0.08 32 1 -0.37 0.12 0.09 -0.22 0.08 0.05 -0.01 -0.03 -0.01 33 1 -0.21 0.11 0.07 -0.02 0.03 0.03 0.23 -0.10 -0.08 34 1 0.23 0.13 -0.01 0.22 0.11 -0.01 0.16 0.08 -0.00 35 1 -0.10 -0.03 -0.01 0.03 0.03 0.00 0.12 0.03 0.02 36 1 -0.06 -0.12 -0.01 -0.02 -0.11 -0.02 0.01 -0.15 -0.05 37 1 0.01 -0.02 0.01 0.02 -0.01 -0.02 0.03 -0.12 -0.07 38 1 0.05 0.01 -0.01 0.03 -0.02 -0.01 0.04 -0.03 -0.02 39 1 -0.11 0.02 0.01 0.12 -0.06 -0.05 0.21 -0.11 -0.09 73 74 75 A A A Frequencies -- 1413.3776 1420.1855 1439.5370 Red. masses -- 1.4955 1.4361 1.2297 Frc consts -- 1.7601 1.7066 1.5013 IR Inten -- 1.2545 0.2773 7.2989 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.02 -0.01 0.00 0.00 -0.00 0.01 0.01 2 6 -0.02 -0.05 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 3 6 0.05 0.05 0.00 -0.04 -0.02 0.01 -0.01 -0.02 -0.00 4 6 0.02 -0.03 -0.01 0.03 0.00 -0.01 -0.03 0.01 0.00 5 6 -0.02 -0.03 0.01 0.01 0.00 -0.04 0.02 0.01 0.01 6 6 0.01 0.07 -0.01 -0.01 -0.01 0.00 -0.02 -0.03 0.00 7 6 -0.03 0.01 -0.01 0.02 0.01 0.00 0.02 0.00 0.00 8 6 -0.06 -0.05 0.00 -0.06 -0.01 0.01 0.00 0.01 0.00 9 6 0.07 0.05 -0.01 0.07 -0.08 0.01 0.00 -0.01 -0.01 10 6 -0.02 -0.01 -0.01 -0.08 0.06 -0.02 0.01 -0.00 -0.01 11 6 0.03 0.00 -0.00 0.07 0.03 0.01 0.01 0.01 -0.00 12 1 0.02 -0.02 0.03 -0.32 -0.15 -0.07 -0.02 -0.01 0.01 13 1 -0.15 -0.08 -0.02 -0.23 -0.05 -0.02 -0.06 -0.04 -0.01 14 6 -0.05 0.02 0.00 0.01 -0.03 -0.00 -0.00 -0.00 0.00 15 1 0.10 -0.06 0.02 -0.14 0.05 -0.03 -0.02 0.01 -0.01 16 1 0.18 -0.06 0.01 -0.02 0.01 -0.00 0.03 -0.01 0.00 17 6 0.03 -0.00 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 18 6 -0.07 -0.03 0.01 0.02 0.03 0.01 -0.00 -0.00 0.00 19 1 0.27 0.11 0.03 0.00 -0.08 -0.00 0.05 0.02 0.01 20 1 0.15 0.09 0.01 -0.22 -0.12 0.02 -0.02 -0.00 -0.01 21 1 -0.05 -0.01 -0.00 -0.05 -0.03 0.00 -0.01 -0.01 0.00 22 1 0.03 0.02 0.00 -0.04 -0.08 0.04 -0.00 -0.00 0.01 23 1 0.03 0.08 -0.00 0.41 -0.29 -0.01 -0.08 0.02 -0.01 24 1 -0.27 -0.14 -0.02 -0.28 0.37 0.01 -0.06 0.05 -0.01 25 1 0.23 0.10 -0.04 0.15 0.01 -0.04 -0.03 -0.01 0.00 26 1 0.20 0.05 0.00 0.24 0.12 -0.00 -0.01 0.01 -0.01 27 1 0.37 -0.22 0.08 0.01 0.01 -0.01 -0.11 0.07 -0.02 28 6 0.01 0.01 -0.02 -0.00 -0.00 0.01 -0.00 0.03 -0.12 29 1 -0.03 -0.04 0.08 0.01 0.00 -0.01 -0.19 -0.16 0.45 30 1 0.00 -0.09 0.08 0.00 0.00 0.01 0.16 -0.31 0.42 31 1 -0.01 0.02 0.09 0.01 -0.01 0.01 0.06 0.07 0.53 32 1 -0.01 0.02 0.01 -0.22 0.08 0.06 0.14 -0.00 -0.03 33 1 -0.24 0.09 0.06 0.05 -0.01 -0.00 0.15 -0.05 0.03 34 1 -0.18 -0.09 0.00 0.18 0.09 -0.00 0.01 0.05 0.01 35 1 -0.18 -0.06 -0.02 0.06 0.05 -0.00 0.06 0.04 -0.02 36 1 -0.02 0.16 0.05 -0.01 -0.03 -0.00 0.03 -0.02 -0.01 37 1 -0.04 0.10 0.08 0.01 0.04 0.00 0.01 -0.01 -0.04 38 1 -0.02 0.05 0.02 0.01 0.01 0.00 -0.00 -0.08 -0.01 39 1 -0.29 0.14 0.13 0.04 -0.01 -0.00 0.04 -0.03 -0.09 76 77 78 A A A Frequencies -- 1506.4384 1509.2099 1509.7038 Red. masses -- 1.0890 1.0852 1.0892 Frc consts -- 1.4560 1.4563 1.4627 IR Inten -- 0.4272 0.5027 4.8852 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 0.01 -0.04 -0.04 -0.04 2 6 0.00 -0.00 -0.00 -0.02 0.00 0.02 -0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.02 0.02 -0.01 0.01 -0.02 0.01 4 6 0.00 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.01 -0.01 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 6 6 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 7 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 8 6 -0.03 0.06 -0.03 -0.00 0.01 -0.00 -0.00 0.01 -0.01 9 6 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 12 1 0.01 -0.03 0.10 -0.01 0.03 -0.09 -0.01 0.05 -0.15 13 1 0.04 -0.10 -0.01 -0.04 0.09 0.01 -0.05 0.14 0.02 14 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 0.01 0.02 0.11 0.01 -0.00 0.00 0.01 -0.00 0.01 16 1 0.08 0.09 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.00 17 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 18 6 0.02 -0.03 0.02 0.00 -0.00 0.00 0.00 -0.01 0.00 19 1 -0.15 0.29 0.05 -0.02 0.02 0.00 -0.03 0.06 0.01 20 1 -0.03 0.10 -0.30 0.00 0.01 -0.02 -0.00 0.02 -0.06 21 1 0.10 0.01 0.02 -0.04 -0.00 -0.01 -0.06 -0.00 -0.01 22 1 0.04 -0.00 -0.10 -0.02 -0.01 0.04 -0.02 -0.01 0.05 23 1 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.01 0.01 0.00 24 1 0.00 0.00 0.00 0.01 -0.02 0.00 -0.00 -0.01 0.00 25 1 0.23 -0.51 -0.18 0.03 -0.06 -0.02 0.03 -0.09 -0.03 26 1 0.18 -0.23 0.51 0.02 -0.03 0.06 0.01 -0.05 0.09 27 1 -0.03 0.02 -0.01 0.02 -0.01 0.00 -0.04 0.02 0.00 28 6 -0.00 0.00 0.00 0.01 0.01 0.01 0.02 -0.01 -0.01 29 1 -0.00 -0.03 0.01 0.07 -0.07 -0.15 0.01 0.17 -0.04 30 1 0.01 0.02 -0.01 -0.18 -0.10 -0.08 -0.04 -0.15 0.09 31 1 0.04 -0.01 -0.00 -0.07 0.03 0.07 -0.25 0.08 0.04 32 1 -0.04 -0.07 -0.01 0.23 0.48 0.04 0.09 0.17 0.01 33 1 -0.02 -0.00 -0.08 0.15 0.00 0.51 0.06 -0.01 0.18 34 1 0.00 -0.00 -0.00 0.13 -0.16 -0.10 -0.09 0.13 0.07 35 1 0.00 0.00 0.00 0.06 -0.13 0.18 -0.06 0.08 -0.14 36 1 0.00 0.01 0.00 0.24 -0.01 -0.03 0.00 0.01 -0.00 37 1 0.00 0.01 0.00 0.03 0.07 -0.22 -0.00 -0.03 -0.01 38 1 -0.02 -0.05 -0.00 -0.09 -0.17 -0.00 0.26 0.51 0.02 39 1 -0.03 0.00 -0.05 -0.09 0.00 -0.17 0.24 -0.01 0.51 79 80 81 A A A Frequencies -- 1515.5114 1516.6280 1517.4701 Red. masses -- 1.0890 1.0922 1.0849 Frc consts -- 1.4737 1.4801 1.4719 IR Inten -- 0.4754 1.0292 4.5159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 2 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.04 -0.01 0.04 3 6 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 4 6 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 5 6 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.01 -0.03 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 9 6 0.01 -0.02 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 10 6 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 11 6 -0.01 0.03 -0.02 0.00 -0.03 0.01 0.00 0.01 -0.01 12 1 -0.01 -0.12 0.29 -0.01 0.05 -0.18 -0.00 -0.03 0.08 13 1 0.15 -0.27 -0.04 -0.06 0.19 0.02 0.02 -0.08 -0.01 14 6 -0.02 -0.02 -0.02 -0.02 -0.03 -0.03 -0.00 0.01 0.01 15 1 0.01 0.05 0.23 0.06 0.06 0.42 -0.02 -0.01 -0.07 16 1 0.15 0.19 -0.00 0.21 0.37 0.00 -0.02 -0.07 0.00 17 6 -0.03 -0.01 0.02 0.04 0.00 -0.02 -0.03 -0.00 0.02 18 6 0.01 -0.02 0.02 0.02 -0.03 0.02 -0.00 -0.00 0.01 19 1 -0.13 0.24 0.04 -0.16 0.23 0.04 -0.02 0.06 0.01 20 1 -0.06 0.09 -0.27 -0.03 0.09 -0.26 -0.02 0.02 -0.06 21 1 0.30 0.02 0.05 -0.34 0.03 -0.05 0.25 -0.01 0.04 22 1 0.10 0.01 -0.29 -0.12 -0.05 0.32 0.09 0.02 -0.24 23 1 0.03 -0.06 -0.00 -0.02 -0.04 -0.00 0.01 -0.01 -0.00 24 1 -0.04 0.04 0.00 0.01 0.02 0.00 -0.02 0.02 0.00 25 1 -0.11 0.25 0.09 -0.06 0.14 0.05 -0.03 0.07 0.03 26 1 -0.07 0.12 -0.25 -0.04 0.06 -0.14 -0.02 0.04 -0.07 27 1 0.00 -0.00 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 28 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 29 1 0.04 -0.09 -0.09 -0.03 0.06 0.06 -0.05 0.08 0.09 30 1 -0.13 -0.09 -0.04 0.10 0.07 0.03 0.15 0.14 0.02 31 1 -0.03 0.03 0.10 0.03 -0.02 -0.07 0.06 -0.04 -0.14 32 1 0.04 0.07 0.01 -0.03 -0.04 -0.00 -0.01 0.05 0.02 33 1 0.04 -0.00 0.08 -0.02 0.00 -0.04 -0.00 0.00 0.05 34 1 0.06 -0.11 -0.06 -0.04 0.08 0.04 -0.16 0.29 0.16 35 1 0.05 -0.07 0.11 -0.04 0.05 -0.08 -0.14 0.18 -0.29 36 1 -0.11 -0.01 0.00 0.08 0.01 -0.00 0.47 0.04 -0.03 37 1 -0.02 -0.03 0.10 0.01 0.03 -0.08 0.06 0.12 -0.46 38 1 0.05 0.11 0.01 -0.04 -0.09 -0.00 0.01 -0.04 -0.01 39 1 0.06 -0.00 0.11 -0.04 0.00 -0.09 -0.02 -0.00 -0.03 82 83 84 A A A Frequencies -- 1521.2820 1530.0863 1533.1702 Red. masses -- 1.0839 1.0784 1.0915 Frc consts -- 1.4780 1.4875 1.5116 IR Inten -- 5.0918 6.3149 0.3638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 2 6 -0.01 -0.01 0.01 0.03 0.01 -0.02 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.03 0.00 0.01 0.01 5 6 0.00 0.01 0.00 -0.02 -0.01 -0.00 0.01 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 10 6 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.02 0.04 -0.03 0.00 0.00 -0.00 0.01 -0.03 0.02 12 1 0.02 -0.14 0.39 -0.00 -0.01 0.02 -0.02 0.07 -0.24 13 1 0.23 -0.36 -0.05 -0.00 -0.03 -0.01 -0.10 0.23 0.03 14 6 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 -0.04 -0.03 15 1 0.02 0.06 0.28 0.01 0.02 0.13 0.02 0.06 0.34 16 1 0.13 0.25 -0.00 0.08 0.12 0.00 0.16 0.31 0.00 17 6 0.02 -0.00 -0.02 -0.01 -0.00 0.01 -0.04 0.00 0.02 18 6 -0.01 0.04 -0.02 -0.00 0.01 -0.01 -0.01 0.03 -0.01 19 1 0.14 -0.32 -0.06 0.06 -0.11 -0.02 0.13 -0.24 -0.04 20 1 0.04 -0.12 0.33 0.01 -0.04 0.11 0.02 -0.09 0.26 21 1 -0.22 0.03 -0.03 0.10 -0.00 0.01 0.34 -0.03 0.05 22 1 -0.09 -0.01 0.21 0.03 0.01 -0.09 0.11 0.02 -0.32 23 1 -0.02 -0.01 -0.01 -0.01 0.00 -0.00 -0.02 0.01 -0.00 24 1 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 25 1 0.04 -0.10 -0.03 0.02 -0.04 -0.01 0.03 -0.05 -0.02 26 1 0.03 -0.05 0.10 0.02 -0.02 0.04 0.02 -0.03 0.05 27 1 -0.01 0.01 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 28 6 0.00 0.01 0.00 -0.03 -0.02 0.00 0.02 -0.01 -0.00 29 1 0.03 -0.10 -0.05 -0.11 0.05 0.23 0.03 0.19 -0.08 30 1 -0.08 -0.03 -0.05 0.31 0.30 0.02 -0.06 -0.16 0.08 31 1 0.03 -0.00 0.05 0.24 -0.12 -0.23 -0.28 0.09 0.03 32 1 -0.00 0.01 0.00 0.17 0.32 0.03 -0.04 -0.10 -0.01 33 1 0.01 -0.00 0.01 0.10 0.00 0.35 -0.03 -0.00 -0.10 34 1 -0.02 0.03 0.02 -0.06 0.12 0.06 -0.00 0.01 0.00 35 1 -0.02 0.02 -0.04 -0.04 0.06 -0.12 -0.00 0.01 -0.01 36 1 0.16 0.02 -0.01 -0.33 -0.04 0.02 0.01 -0.00 -0.00 37 1 0.02 0.04 -0.16 -0.03 -0.10 0.31 0.00 0.01 -0.01 38 1 0.05 0.08 -0.00 -0.02 -0.02 0.00 -0.06 -0.10 -0.00 39 1 0.04 -0.00 0.09 -0.00 0.00 -0.03 -0.05 0.00 -0.10 85 86 87 A A A Frequencies -- 1535.6489 1543.4119 1744.8652 Red. masses -- 1.0848 1.0576 7.6272 Frc consts -- 1.5072 1.4843 13.6817 IR Inten -- 6.5736 1.4037 1.6015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.05 -0.03 0.01 2 6 -0.03 -0.01 0.02 -0.00 0.00 0.00 0.01 -0.00 0.00 3 6 -0.03 0.05 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 4 6 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 5 6 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.02 -0.05 0.01 6 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.29 0.45 -0.10 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.34 -0.41 0.09 8 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.04 -0.01 9 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 10 6 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.02 -0.00 11 6 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.00 -0.00 0.00 12 1 -0.00 0.04 -0.11 0.02 -0.06 0.20 -0.00 -0.01 0.00 13 1 -0.08 0.10 0.01 0.14 -0.18 -0.02 -0.00 -0.00 0.00 14 6 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 15 1 0.00 0.01 0.08 -0.00 -0.01 -0.06 0.01 -0.00 0.00 16 1 0.05 0.07 0.00 -0.04 -0.06 -0.00 -0.00 0.00 -0.00 17 6 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 18 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 19 1 0.03 -0.05 -0.01 -0.01 0.03 0.01 -0.01 0.00 -0.00 20 1 0.00 -0.02 0.05 -0.00 0.01 -0.04 -0.01 0.00 -0.00 21 1 0.09 -0.01 0.01 -0.08 0.01 -0.01 -0.00 -0.00 0.00 22 1 0.03 0.00 -0.08 -0.03 -0.00 0.08 0.00 0.01 -0.00 23 1 -0.02 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.01 -0.01 24 1 -0.00 0.00 -0.00 -0.02 0.03 -0.00 -0.00 0.02 0.01 25 1 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.19 0.06 0.04 26 1 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.25 0.01 -0.10 27 1 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.47 0.00 -0.05 28 6 -0.03 -0.00 -0.01 0.02 -0.04 -0.01 -0.01 -0.01 0.00 29 1 -0.11 -0.05 0.24 -0.08 0.61 0.11 0.00 0.01 -0.01 30 1 0.25 0.23 0.03 0.27 -0.03 0.27 0.01 0.02 -0.00 31 1 0.27 -0.11 -0.11 -0.43 0.09 -0.22 0.00 -0.01 -0.00 32 1 -0.03 -0.07 -0.01 0.03 0.00 -0.01 0.01 0.02 0.00 33 1 -0.05 0.02 -0.07 -0.01 0.01 0.03 0.01 -0.02 0.00 34 1 0.21 -0.35 -0.19 0.10 -0.13 -0.08 0.00 0.00 0.00 35 1 0.14 -0.21 0.35 0.06 -0.09 0.14 -0.01 0.00 -0.00 36 1 0.23 0.02 -0.02 0.01 -0.02 -0.01 -0.03 0.02 0.01 37 1 0.02 0.07 -0.21 -0.00 0.01 -0.01 0.01 -0.00 0.02 38 1 0.12 0.24 0.01 -0.07 -0.07 0.01 0.14 -0.02 -0.03 39 1 0.09 0.00 0.24 -0.04 0.00 -0.08 -0.19 0.06 -0.01 88 89 90 A A A Frequencies -- 2980.9420 2985.7341 3003.6106 Red. masses -- 1.0810 1.0710 1.0765 Frc consts -- 5.6593 5.6250 5.7221 IR Inten -- 6.0959 24.6968 2.1509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 0.00 -0.00 0.00 -0.02 0.03 -0.06 -0.01 0.02 0.00 9 6 -0.00 -0.00 0.02 -0.00 -0.00 0.02 0.00 0.00 -0.06 10 6 0.00 0.01 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.02 11 6 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 12 1 0.02 -0.02 -0.01 0.00 -0.00 -0.00 -0.01 0.02 0.01 13 1 0.00 0.01 -0.07 -0.00 -0.00 0.01 0.00 0.01 -0.08 14 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 16 1 0.00 0.00 -0.05 0.00 -0.00 -0.00 0.00 -0.00 0.05 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.04 19 1 0.00 0.00 -0.03 0.00 0.01 -0.10 0.01 0.06 -0.55 20 1 -0.01 0.02 0.01 -0.02 0.05 0.02 -0.07 0.11 0.07 21 1 -0.00 -0.00 0.03 -0.00 -0.00 0.02 -0.00 -0.00 0.02 22 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.01 0.02 23 1 -0.06 -0.06 0.94 -0.00 -0.00 0.03 -0.01 -0.01 0.18 24 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.01 -0.01 0.75 25 1 -0.02 0.01 -0.09 0.21 -0.17 0.90 0.01 -0.01 0.06 26 1 -0.02 0.04 0.03 0.06 -0.15 -0.13 0.08 -0.18 -0.12 27 1 -0.00 -0.00 0.00 0.01 0.03 -0.00 0.00 0.01 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 30 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.02 -0.02 -0.02 31 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 -0.02 0.03 -0.09 -0.00 0.00 -0.01 -0.01 0.01 -0.05 33 1 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 37 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.04 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 91 92 93 A A A Frequencies -- 3007.8604 3014.7533 3019.7932 Red. masses -- 1.0697 1.0691 1.0688 Frc consts -- 5.7017 5.7252 5.7425 IR Inten -- 22.8945 51.4445 22.8888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 -0.00 0.00 0.00 -0.04 0.00 -0.00 0.01 10 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 12 1 -0.00 0.00 0.00 -0.01 0.01 0.01 0.03 -0.06 -0.03 13 1 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.00 0.01 -0.04 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.05 15 1 0.00 0.00 -0.00 -0.04 -0.06 0.02 0.10 0.17 -0.06 16 1 -0.00 -0.00 0.01 0.00 0.01 -0.10 -0.02 -0.04 0.68 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.00 0.05 18 6 0.00 -0.00 0.00 -0.01 0.03 -0.04 0.01 -0.01 -0.01 19 1 0.00 0.01 -0.05 -0.01 -0.07 0.68 0.00 -0.01 0.01 20 1 -0.01 0.01 0.01 0.16 -0.29 -0.16 -0.07 0.12 0.06 21 1 -0.00 -0.00 0.00 0.02 0.02 -0.25 0.06 0.06 -0.64 22 1 0.01 -0.00 0.00 0.00 0.00 0.01 0.17 -0.02 0.08 23 1 -0.00 -0.00 0.01 -0.01 -0.01 0.16 -0.00 -0.00 0.03 24 1 -0.00 -0.00 0.02 -0.01 -0.00 0.43 -0.00 0.00 -0.07 25 1 -0.00 0.00 -0.01 0.03 -0.02 0.14 -0.00 0.00 -0.01 26 1 0.00 -0.00 -0.00 0.08 -0.21 -0.14 -0.00 0.01 0.01 27 1 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 1 -0.06 -0.01 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 30 1 0.01 -0.01 -0.01 0.02 -0.02 -0.02 -0.00 0.00 0.00 31 1 0.01 0.02 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 32 1 0.00 -0.00 0.01 -0.02 0.03 -0.10 0.00 -0.00 0.00 33 1 0.00 0.01 -0.00 -0.01 -0.04 0.01 0.01 0.02 -0.00 34 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 35 1 -0.01 0.01 0.02 -0.00 0.01 0.01 0.00 -0.01 -0.01 36 1 -0.02 0.05 -0.17 -0.00 0.00 -0.01 -0.00 0.00 -0.01 37 1 -0.04 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 38 1 0.23 -0.21 0.89 0.01 -0.01 0.03 -0.00 0.00 -0.01 39 1 0.08 0.22 -0.06 0.00 0.01 -0.00 -0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 3023.2114 3023.9944 3028.5403 Red. masses -- 1.0616 1.0653 1.0635 Frc consts -- 5.7168 5.7398 5.7473 IR Inten -- 23.6442 31.8487 32.2994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 2 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.03 0.02 -0.06 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.02 4 6 0.01 0.00 0.01 -0.02 -0.01 -0.06 -0.00 -0.00 -0.01 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 11 6 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 12 1 0.01 -0.02 -0.01 0.03 -0.06 -0.02 0.00 -0.00 -0.00 13 1 0.01 0.01 -0.13 0.00 0.01 -0.05 0.00 0.00 -0.01 14 6 -0.01 -0.02 -0.04 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 15 1 0.19 0.30 -0.10 0.04 0.06 -0.02 0.00 0.00 -0.00 16 1 -0.02 -0.03 0.54 -0.00 -0.01 0.10 -0.00 -0.00 0.01 17 6 0.03 0.00 -0.03 0.01 0.00 -0.01 0.00 -0.00 0.00 18 6 -0.01 0.02 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.01 0.09 -0.00 -0.01 0.07 -0.00 -0.00 0.01 20 1 0.11 -0.19 -0.09 0.04 -0.07 -0.04 0.00 -0.01 -0.00 21 1 -0.04 -0.04 0.51 -0.01 -0.01 0.10 0.00 0.00 -0.00 22 1 -0.36 0.02 -0.16 -0.08 0.01 -0.04 -0.01 0.00 -0.00 23 1 -0.00 -0.00 0.01 -0.01 -0.01 0.12 -0.00 -0.00 0.02 24 1 0.00 -0.00 0.05 -0.00 0.00 0.07 -0.00 0.00 0.01 25 1 0.01 -0.01 0.03 0.00 -0.00 0.01 0.00 -0.00 0.01 26 1 0.00 -0.00 -0.00 0.03 -0.07 -0.05 0.00 0.00 -0.00 27 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 29 1 -0.01 -0.00 -0.00 0.03 0.00 0.01 0.00 0.00 0.00 30 1 0.00 -0.00 -0.00 -0.02 0.02 0.01 -0.00 0.00 0.00 31 1 0.00 -0.00 0.00 -0.01 -0.04 0.00 -0.00 -0.00 0.00 32 1 -0.04 0.05 -0.19 0.15 -0.20 0.80 0.02 -0.02 0.09 33 1 -0.03 -0.07 0.02 0.14 0.35 -0.08 0.01 0.03 -0.01 34 1 0.01 -0.02 0.04 -0.03 0.05 -0.15 -0.04 0.06 -0.17 35 1 -0.00 0.01 0.01 0.03 -0.05 -0.04 0.05 -0.08 -0.08 36 1 0.00 -0.00 0.01 -0.02 0.03 -0.11 0.12 -0.22 0.78 37 1 -0.01 0.00 -0.00 0.08 -0.00 0.02 -0.47 0.01 -0.10 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.02 0.09 39 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.06 0.16 -0.04 97 98 99 A A A Frequencies -- 3032.3210 3032.7694 3037.5117 Red. masses -- 1.0706 1.0817 1.0633 Frc consts -- 5.7999 5.8616 5.7803 IR Inten -- 38.9915 14.6836 12.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.03 0.04 -0.02 -0.02 0.03 -0.02 0.00 -0.01 0.00 4 6 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.01 0.03 0.03 0.02 -0.04 -0.05 0.00 -0.01 -0.01 9 6 -0.00 -0.00 0.01 0.00 0.00 -0.02 0.00 -0.00 -0.01 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 11 6 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.01 0.04 -0.05 12 1 0.05 -0.09 -0.05 -0.01 0.01 0.01 0.23 -0.40 -0.20 13 1 -0.01 -0.01 0.14 0.00 0.01 -0.07 -0.04 -0.08 0.76 14 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 15 1 0.02 0.04 -0.01 -0.02 -0.03 0.01 0.12 0.20 -0.06 16 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.00 -0.00 -0.05 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.00 0.01 0.01 19 1 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 20 1 -0.04 0.08 0.04 0.07 -0.13 -0.06 0.04 -0.07 -0.03 21 1 -0.00 -0.00 0.04 0.00 0.00 -0.05 0.00 0.00 -0.01 22 1 -0.01 0.00 -0.01 0.02 -0.00 0.01 -0.02 0.00 -0.01 23 1 0.00 -0.00 -0.01 -0.00 -0.00 0.05 -0.00 -0.00 0.07 24 1 0.00 0.00 -0.12 -0.01 -0.00 0.22 -0.00 0.00 0.10 25 1 -0.04 0.03 -0.13 0.05 -0.05 0.19 0.01 -0.01 0.04 26 1 0.16 -0.39 -0.26 -0.24 0.58 0.38 -0.04 0.09 0.06 27 1 0.01 0.02 -0.00 -0.02 -0.03 0.01 -0.00 -0.01 0.00 28 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 29 1 -0.05 -0.00 -0.02 -0.04 -0.00 -0.01 -0.05 -0.01 -0.01 30 1 0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.05 -0.05 -0.05 31 1 0.01 0.03 -0.00 0.00 0.01 -0.00 0.04 0.13 -0.01 32 1 -0.00 -0.00 -0.01 0.01 -0.02 0.05 -0.01 0.01 -0.05 33 1 0.06 0.15 -0.03 0.05 0.12 -0.02 0.02 0.05 -0.01 34 1 0.13 -0.19 0.60 0.09 -0.13 0.40 -0.02 0.03 -0.10 35 1 0.18 -0.29 -0.30 0.12 -0.20 -0.21 -0.03 0.05 0.06 36 1 0.00 0.00 -0.01 -0.00 0.01 -0.03 0.00 -0.00 0.01 37 1 -0.16 0.00 -0.03 -0.10 0.00 -0.02 0.03 -0.00 0.00 38 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 100 101 102 A A A Frequencies -- 3057.1740 3058.4049 3066.4976 Red. masses -- 1.0678 1.0689 1.0931 Frc consts -- 5.8800 5.8907 6.0559 IR Inten -- 42.8469 42.2863 67.5062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.03 4 6 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.01 0.02 -0.01 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 9 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 12 1 -0.06 0.10 0.05 0.05 -0.09 -0.04 -0.09 0.17 0.07 13 1 0.00 0.00 -0.04 -0.00 -0.00 0.02 0.00 0.00 -0.05 14 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.05 0.03 15 1 0.04 0.06 -0.02 0.10 0.16 -0.05 0.32 0.54 -0.16 16 1 -0.00 0.00 -0.02 0.00 0.00 -0.11 0.00 0.00 -0.18 17 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.04 0.00 -0.02 18 6 0.02 -0.04 -0.04 0.02 -0.03 -0.04 -0.00 0.01 -0.00 19 1 0.00 -0.04 0.27 0.00 -0.04 0.27 -0.00 -0.00 0.04 20 1 -0.27 0.48 0.23 -0.25 0.45 0.21 0.03 -0.05 -0.03 21 1 -0.01 -0.01 0.07 -0.00 -0.01 0.06 -0.02 -0.01 0.10 22 1 -0.16 0.01 -0.07 -0.13 0.01 -0.05 0.48 -0.03 0.20 23 1 -0.00 -0.00 0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 24 1 -0.00 0.00 0.09 -0.00 -0.00 0.16 0.00 -0.00 -0.01 25 1 0.01 -0.01 0.03 0.01 -0.01 0.04 -0.00 -0.00 0.00 26 1 -0.03 0.07 0.04 -0.03 0.08 0.05 0.00 -0.01 -0.00 27 1 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.01 0.03 0.01 0.01 -0.03 -0.00 -0.00 0.00 29 1 -0.29 -0.02 -0.10 0.29 0.02 0.10 0.01 0.00 0.00 30 1 0.26 -0.26 -0.24 -0.25 0.25 0.23 0.00 -0.00 -0.00 31 1 0.13 0.41 -0.03 -0.13 -0.42 0.04 0.00 0.01 -0.00 32 1 0.02 -0.02 0.09 -0.02 0.02 -0.08 0.01 -0.01 0.04 33 1 -0.03 -0.07 0.01 0.04 0.09 -0.02 -0.09 -0.21 0.04 34 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.03 0.04 -0.12 35 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.14 -0.22 -0.21 36 1 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 -0.01 0.02 37 1 0.02 -0.00 0.00 -0.03 0.00 -0.01 0.16 -0.00 0.03 38 1 -0.01 0.01 -0.03 0.01 -0.01 0.03 0.01 -0.01 0.02 39 1 -0.01 -0.02 0.00 0.01 0.01 -0.00 -0.01 -0.03 0.01 103 104 105 A A A Frequencies -- 3067.4979 3069.2470 3072.5864 Red. masses -- 1.0957 1.1011 1.0975 Frc consts -- 6.0746 6.1117 6.1045 IR Inten -- 38.4140 51.5181 69.3412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 -0.04 0.01 2 6 0.03 -0.00 0.01 -0.04 0.00 -0.02 -0.04 0.01 -0.03 3 6 0.02 -0.03 -0.06 -0.00 0.00 0.01 0.00 -0.01 -0.02 4 6 -0.01 -0.01 -0.00 -0.01 -0.03 0.02 -0.01 -0.02 0.01 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.01 -0.01 0.02 0.02 0.00 -0.01 0.01 12 1 0.02 -0.04 -0.02 0.15 -0.27 -0.12 -0.04 0.07 0.03 13 1 0.01 0.02 -0.13 0.01 0.02 -0.14 0.01 0.01 -0.13 14 6 -0.01 -0.02 0.01 0.01 0.02 -0.02 -0.01 -0.02 0.03 15 1 0.11 0.18 -0.05 -0.15 -0.24 0.07 0.15 0.25 -0.07 16 1 -0.00 0.00 -0.04 -0.00 -0.00 0.18 0.00 0.01 -0.23 17 6 -0.03 0.00 -0.02 -0.03 0.00 -0.04 0.02 -0.00 0.03 18 6 -0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.01 19 1 -0.00 -0.01 0.06 -0.00 -0.02 0.14 0.00 0.02 -0.11 20 1 0.00 -0.00 -0.00 -0.05 0.08 0.04 0.04 -0.06 -0.03 21 1 -0.02 -0.01 0.14 -0.04 -0.03 0.30 0.03 0.02 -0.24 22 1 0.37 -0.03 0.15 0.41 -0.03 0.17 -0.26 0.02 -0.11 23 1 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 24 1 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.00 -0.00 -0.05 25 1 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 26 1 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 27 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.02 0.00 28 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.06 -0.00 -0.02 -0.04 -0.00 -0.02 -0.05 -0.00 -0.02 30 1 0.03 -0.03 -0.03 0.04 -0.04 -0.04 0.02 -0.02 -0.02 31 1 0.01 0.03 -0.00 0.01 0.03 -0.00 0.00 0.01 -0.00 32 1 0.01 -0.01 0.04 -0.04 0.05 -0.21 -0.01 0.01 -0.07 33 1 0.08 0.19 -0.03 0.14 0.34 -0.06 0.11 0.27 -0.05 34 1 0.07 -0.10 0.26 -0.02 0.03 -0.08 0.04 -0.06 0.16 35 1 -0.27 0.43 0.41 0.05 -0.08 -0.07 -0.08 0.12 0.12 36 1 -0.01 0.02 -0.08 0.02 -0.05 0.18 0.03 -0.07 0.23 37 1 -0.39 0.00 -0.07 0.40 -0.00 0.07 0.46 -0.00 0.08 38 1 -0.02 0.02 -0.07 0.01 -0.01 0.03 -0.02 0.01 -0.05 39 1 0.03 0.07 -0.01 0.03 0.07 -0.02 0.16 0.44 -0.09 106 107 108 A A A Frequencies -- 3074.9690 3079.5403 3085.9921 Red. masses -- 1.0952 1.1029 1.0996 Frc consts -- 6.1012 6.1626 6.1700 IR Inten -- 14.1025 144.8913 46.0022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.03 0.00 0.03 -0.02 0.00 -0.00 0.00 2 6 0.00 -0.00 0.01 -0.04 0.01 -0.04 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.05 0.00 -0.00 0.01 4 6 0.01 0.03 -0.02 0.01 0.03 -0.03 -0.01 -0.04 0.02 5 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 11 6 0.00 -0.00 -0.02 0.01 -0.01 -0.02 0.03 -0.04 -0.06 12 1 -0.03 0.05 0.02 -0.08 0.13 0.06 -0.33 0.58 0.25 13 1 -0.01 -0.02 0.19 -0.01 -0.03 0.22 -0.02 -0.06 0.43 14 6 0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 15 1 -0.10 -0.16 0.05 -0.06 -0.09 0.03 -0.03 -0.04 0.01 16 1 -0.00 -0.00 0.17 -0.00 -0.00 0.13 -0.00 -0.01 0.16 17 6 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 18 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.00 -0.01 0.07 -0.00 -0.01 0.05 -0.00 -0.01 0.03 20 1 -0.02 0.04 0.02 -0.01 0.03 0.01 -0.00 0.01 0.00 21 1 -0.02 -0.01 0.14 -0.01 -0.01 0.09 -0.01 -0.00 0.08 22 1 0.13 -0.01 0.05 0.08 -0.01 0.03 0.07 -0.01 0.03 23 1 -0.00 -0.00 0.04 -0.00 -0.00 0.05 -0.01 -0.00 0.06 24 1 0.00 0.00 0.04 -0.00 0.00 0.04 -0.00 0.00 0.02 25 1 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 26 1 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 27 1 -0.03 -0.04 0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 28 6 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.00 29 1 0.07 0.01 0.03 0.02 0.00 0.01 0.05 0.00 0.02 30 1 -0.04 0.04 0.03 -0.07 0.07 0.07 -0.01 0.01 0.01 31 1 -0.01 -0.03 0.00 -0.02 -0.08 0.01 -0.00 -0.01 -0.00 32 1 0.03 -0.03 0.16 0.05 -0.06 0.25 -0.03 0.03 -0.16 33 1 -0.14 -0.35 0.06 -0.12 -0.30 0.05 0.17 0.42 -0.07 34 1 0.01 -0.01 0.05 0.09 -0.13 0.38 -0.02 0.03 -0.08 35 1 0.02 -0.03 -0.03 -0.12 0.19 0.18 0.00 -0.00 -0.00 36 1 -0.02 0.04 -0.14 0.05 -0.11 0.37 -0.00 0.01 -0.04 37 1 -0.01 -0.00 -0.00 0.39 -0.00 0.07 -0.04 -0.00 -0.01 38 1 -0.05 0.03 -0.19 0.04 -0.03 0.16 -0.00 0.00 -0.01 39 1 0.26 0.71 -0.15 -0.10 -0.27 0.06 -0.00 -0.00 0.00 109 110 111 A A A Frequencies -- 3121.4869 3130.0101 3136.3467 Red. masses -- 1.1021 1.0993 1.0887 Frc consts -- 6.3269 6.3454 6.3099 IR Inten -- 28.5268 34.5788 47.5938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.07 0.01 8 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 13 1 0.00 0.01 -0.06 0.00 0.01 -0.04 -0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 1 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 24 1 -0.00 -0.00 0.03 0.00 -0.00 -0.02 -0.00 -0.00 0.01 25 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.02 26 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.04 0.03 27 1 0.00 0.00 -0.00 -0.02 -0.04 0.00 0.52 0.84 -0.09 28 6 0.01 -0.09 -0.03 -0.09 -0.01 -0.01 -0.00 -0.00 -0.00 29 1 0.05 -0.02 0.01 0.82 0.06 0.31 0.04 0.00 0.02 30 1 -0.41 0.39 0.39 0.19 -0.21 -0.20 0.01 -0.01 -0.01 31 1 0.22 0.67 -0.07 0.06 0.26 -0.03 0.00 0.01 -0.00 32 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.01 0.04 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 34 1 -0.00 0.00 -0.00 0.01 -0.02 0.06 0.00 -0.00 0.00 35 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 36 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 -0.00 0.01 -0.01 0.05 0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.02 0.06 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Molecular mass: 204.18780 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1575.344950 4145.772680 5063.658680 X 0.999994 -0.003339 0.001066 Y 0.003345 0.999975 -0.006209 Z -0.001046 0.006213 0.999980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05498 0.02089 0.01711 Rotational constants (GHZ): 1.14562 0.43532 0.35641 Zero-point vibrational energy 954166.1 (Joules/Mol) 228.05116 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.36 122.90 208.19 241.94 295.72 (Kelvin) 324.86 379.40 385.39 412.84 454.32 477.55 495.53 525.41 579.51 600.61 623.46 642.19 659.92 725.78 771.96 853.40 902.99 980.37 1019.93 1129.72 1180.56 1199.87 1203.12 1243.15 1246.89 1264.83 1293.31 1314.46 1338.99 1388.27 1393.17 1403.64 1424.07 1447.30 1473.86 1505.33 1532.91 1542.57 1556.77 1582.67 1596.45 1616.83 1623.50 1656.93 1676.29 1693.08 1712.24 1753.89 1760.37 1781.91 1811.17 1851.67 1866.81 1877.63 1898.71 1907.40 1937.83 1955.14 1975.49 1980.34 1991.99 1998.44 2005.95 2008.28 2012.77 2019.89 2028.03 2033.54 2043.33 2071.17 2167.43 2171.42 2172.13 2180.48 2182.09 2183.30 2188.79 2201.45 2205.89 2209.46 2220.63 2510.47 4288.91 4295.81 4321.53 4327.64 4337.56 4344.81 4349.73 4350.85 4357.39 4362.83 4363.48 4370.30 4398.59 4400.36 4412.01 4413.45 4415.96 4420.77 4424.19 4430.77 4440.05 4491.12 4503.39 4512.50 Zero-point correction= 0.363423 (Hartree/Particle) Thermal correction to Energy= 0.376793 Thermal correction to Enthalpy= 0.377738 Thermal correction to Gibbs Free Energy= 0.324936 Sum of electronic and zero-point Energies= -585.699345 Sum of electronic and thermal Energies= -585.685974 Sum of electronic and thermal Enthalpies= -585.685030 Sum of electronic and thermal Free Energies= -585.737831 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 236.441 56.867 111.131 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.846 Rotational 0.889 2.981 31.870 Vibrational 234.664 50.905 37.415 Vibration 1 0.598 1.970 4.261 Vibration 2 0.601 1.959 3.762 Vibration 3 0.616 1.908 2.741 Vibration 4 0.625 1.882 2.456 Vibration 5 0.640 1.832 2.083 Vibration 6 0.650 1.802 1.912 Vibration 7 0.670 1.739 1.637 Vibration 8 0.673 1.732 1.610 Vibration 9 0.684 1.698 1.492 Vibration 10 0.703 1.644 1.332 Vibration 11 0.714 1.612 1.251 Vibration 12 0.723 1.587 1.192 Vibration 13 0.738 1.544 1.100 Vibration 14 0.768 1.464 0.952 Vibration 15 0.780 1.432 0.901 Vibration 16 0.794 1.398 0.848 Vibration 17 0.806 1.369 0.807 Vibration 18 0.817 1.342 0.770 Vibration 19 0.860 1.240 0.647 Vibration 20 0.892 1.169 0.573 Vibration 21 0.951 1.046 0.462 Q Log10(Q) Ln(Q) Total Bot 0.346747-149 -149.459987 -344.144337 Total V=0 0.504293D+18 17.702683 40.761934 Vib (Bot) 0.146874-163 -163.833054 -377.239547 Vib (Bot) 1 0.311327D+01 0.493217 1.135674 Vib (Bot) 2 0.240894D+01 0.381826 0.879187 Vib (Bot) 3 0.140339D+01 0.147178 0.338889 Vib (Bot) 4 0.119918D+01 0.078884 0.181636 Vib (Bot) 5 0.968035D+00 -0.014109 -0.032487 Vib (Bot) 6 0.873900D+00 -0.058538 -0.134789 Vib (Bot) 7 0.735227D+00 -0.133578 -0.307575 Vib (Bot) 8 0.722290D+00 -0.141289 -0.325329 Vib (Bot) 9 0.667567D+00 -0.175505 -0.404115 Vib (Bot) 10 0.596814D+00 -0.224161 -0.516149 Vib (Bot) 11 0.562271D+00 -0.250054 -0.575771 Vib (Bot) 12 0.537629D+00 -0.269517 -0.620586 Vib (Bot) 13 0.500177D+00 -0.300876 -0.692793 Vib (Bot) 14 0.441613D+00 -0.354958 -0.817322 Vib (Bot) 15 0.421446D+00 -0.375258 -0.864064 Vib (Bot) 16 0.401047D+00 -0.396805 -0.913677 Vib (Bot) 17 0.385340D+00 -0.414156 -0.953630 Vib (Bot) 18 0.371236D+00 -0.430350 -0.990918 Vib (Bot) 19 0.324527D+00 -0.488749 -1.125387 Vib (Bot) 20 0.296256D+00 -0.528332 -1.216530 Vib (Bot) 21 0.253518D+00 -0.595991 -1.372319 Vib (V=0) 0.213607D+04 3.329616 7.666725 Vib (V=0) 1 0.365317D+01 0.562669 1.295594 Vib (V=0) 2 0.296028D+01 0.471333 1.085285 Vib (V=0) 3 0.198980D+01 0.298809 0.688033 Vib (V=0) 4 0.179924D+01 0.255089 0.587365 Vib (V=0) 5 0.158954D+01 0.201271 0.463443 Vib (V=0) 6 0.150683D+01 0.178063 0.410006 Vib (V=0) 7 0.138913D+01 0.142744 0.328681 Vib (V=0) 8 0.137847D+01 0.139396 0.320971 Vib (V=0) 9 0.133405D+01 0.125173 0.288222 Vib (V=0) 10 0.127858D+01 0.106728 0.245750 Vib (V=0) 11 0.125243D+01 0.097753 0.225085 Vib (V=0) 12 0.123420D+01 0.091384 0.210420 Vib (V=0) 13 0.120723D+01 0.081791 0.188330 Vib (V=0) 14 0.116710D+01 0.067108 0.154522 Vib (V=0) 15 0.115392D+01 0.062177 0.143168 Vib (V=0) 16 0.114097D+01 0.057273 0.131876 Vib (V=0) 17 0.113126D+01 0.053562 0.123330 Vib (V=0) 18 0.112275D+01 0.050283 0.115780 Vib (V=0) 19 0.109609D+01 0.039844 0.091745 Vib (V=0) 20 0.108118D+01 0.033897 0.078051 Vib (V=0) 21 0.106060D+01 0.025551 0.058834 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114683D+09 8.059499 18.557681 Rotational 0.205858D+07 6.313568 14.537528 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005904 -0.000013402 0.000014172 2 6 0.000000266 -0.000008336 -0.000008828 3 6 -0.000006151 0.000001443 0.000011548 4 6 0.000004203 0.000000484 0.000005342 5 6 0.000026283 -0.000000451 0.000014090 6 6 -0.000018427 0.000015815 -0.000019899 7 6 0.000006997 -0.000001715 0.000014280 8 6 -0.000001804 -0.000000206 -0.000012499 9 6 0.000003273 -0.000007478 -0.000003503 10 6 -0.000012598 0.000012982 0.000003978 11 6 -0.000003622 -0.000003643 0.000001936 12 1 0.000000394 0.000000143 -0.000003707 13 1 0.000000459 -0.000007796 0.000000346 14 6 0.000006984 0.000003791 -0.000001981 15 1 -0.000002339 -0.000003148 0.000001499 16 1 0.000001061 -0.000001612 -0.000000708 17 6 0.000002912 0.000004015 -0.000001611 18 6 0.000007164 0.000007766 -0.000001003 19 1 0.000001189 -0.000002736 -0.000000771 20 1 0.000000146 -0.000001420 0.000000562 21 1 0.000000751 -0.000000257 0.000001405 22 1 -0.000001599 -0.000003673 0.000000996 23 1 0.000001325 -0.000008710 -0.000001969 24 1 -0.000000895 0.000003609 0.000003820 25 1 0.000001092 -0.000002030 -0.000003001 26 1 0.000000926 0.000002001 0.000002666 27 1 -0.000000170 0.000002245 -0.000004198 28 6 -0.000009259 0.000005318 -0.000004720 29 1 -0.000006215 -0.000000382 0.000001612 30 1 0.000001678 -0.000000833 0.000000819 31 1 0.000003958 0.000002350 -0.000000022 32 1 0.000000214 -0.000006352 0.000002310 33 1 -0.000001588 -0.000001653 -0.000005053 34 1 -0.000004626 0.000003601 -0.000003273 35 1 0.000001207 0.000002877 -0.000000556 36 1 0.000000576 0.000000207 0.000001055 37 1 -0.000001283 0.000003940 -0.000003257 38 1 0.000000422 -0.000002581 0.000003516 39 1 0.000003001 0.000005828 -0.000005392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026283 RMS 0.000006184 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012849 RMS 0.000002658 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 --- 0.00223 0.00272 0.00339 0.00427 0.00458 Eigenvalues --- 0.00514 0.00534 0.00691 0.01386 0.01467 Eigenvalues --- 0.01524 0.01768 0.02041 0.02594 0.03075 Eigenvalues --- 0.03324 0.03638 0.03870 0.03983 0.04026 Eigenvalues --- 0.04052 0.04062 0.04098 0.04127 0.04216 Eigenvalues --- 0.04240 0.04402 0.04495 0.04661 0.04811 Eigenvalues --- 0.04829 0.04901 0.04967 0.05011 0.05196 Eigenvalues --- 0.05329 0.05750 0.05892 0.05969 0.06089 Eigenvalues --- 0.06718 0.07006 0.07134 0.07311 0.07430 Eigenvalues --- 0.07532 0.07768 0.07861 0.08055 0.08217 Eigenvalues --- 0.08321 0.08562 0.09488 0.09934 0.10345 Eigenvalues --- 0.10392 0.10510 0.12198 0.12313 0.13041 Eigenvalues --- 0.14503 0.15078 0.15480 0.16354 0.16667 Eigenvalues --- 0.17249 0.18244 0.18879 0.19824 0.20655 Eigenvalues --- 0.21486 0.21514 0.22683 0.23529 0.24726 Eigenvalues --- 0.25802 0.26241 0.26800 0.26876 0.27290 Eigenvalues --- 0.27759 0.28418 0.28544 0.29280 0.29720 Eigenvalues --- 0.30784 0.31652 0.31942 0.32274 0.32298 Eigenvalues --- 0.32452 0.32492 0.32567 0.32615 0.32632 Eigenvalues --- 0.32865 0.32963 0.33124 0.33303 0.33379 Eigenvalues --- 0.33418 0.33501 0.33632 0.33723 0.33865 Eigenvalues --- 0.33927 0.34035 0.34278 0.34964 0.35014 Eigenvalues --- 0.58281 Angle between quadratic step and forces= 73.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027619 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90686 -0.00000 0.00000 -0.00004 -0.00004 2.90682 R2 2.86760 0.00001 0.00000 0.00004 0.00004 2.86764 R3 2.08077 0.00000 0.00000 0.00001 0.00001 2.08078 R4 2.07216 -0.00000 0.00000 -0.00000 -0.00000 2.07216 R5 2.89549 0.00000 0.00000 -0.00000 -0.00000 2.89549 R6 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 R7 2.07414 -0.00000 0.00000 -0.00001 -0.00001 2.07413 R8 2.90161 0.00000 0.00000 0.00002 0.00002 2.90163 R9 2.07662 -0.00000 0.00000 -0.00001 -0.00001 2.07661 R10 2.07450 -0.00000 0.00000 -0.00001 -0.00001 2.07449 R11 2.94925 0.00001 0.00000 0.00001 0.00001 2.94926 R12 2.07804 -0.00000 0.00000 -0.00001 -0.00001 2.07803 R13 2.07284 -0.00000 0.00000 -0.00001 -0.00001 2.07282 R14 2.90112 0.00001 0.00000 0.00007 0.00007 2.90119 R15 2.96769 -0.00000 0.00000 -0.00001 -0.00001 2.96768 R16 2.93177 -0.00001 0.00000 -0.00003 -0.00003 2.93174 R17 2.52980 -0.00000 0.00000 -0.00002 -0.00002 2.52979 R18 2.83704 0.00000 0.00000 0.00001 0.00001 2.83705 R19 2.06177 0.00000 0.00000 0.00001 0.00001 2.06177 R20 2.90182 0.00000 0.00000 0.00002 0.00002 2.90184 R21 2.08483 -0.00000 0.00000 -0.00001 -0.00001 2.08482 R22 2.07883 -0.00000 0.00000 -0.00001 -0.00001 2.07883 R23 2.92314 0.00000 0.00000 0.00001 0.00001 2.92315 R24 2.91297 0.00001 0.00000 0.00002 0.00002 2.91300 R25 2.08102 -0.00001 0.00000 -0.00002 -0.00002 2.08100 R26 2.92001 -0.00000 0.00000 -0.00000 -0.00000 2.92001 R27 2.08425 -0.00001 0.00000 -0.00003 -0.00003 2.08422 R28 2.07232 -0.00000 0.00000 -0.00001 -0.00001 2.07231 R29 2.07532 0.00000 0.00000 0.00001 0.00001 2.07534 R30 2.90102 0.00000 0.00000 0.00002 0.00002 2.90104 R31 2.07445 -0.00000 0.00000 -0.00001 -0.00001 2.07444 R32 2.07912 -0.00000 0.00000 -0.00000 -0.00000 2.07911 R33 2.89696 -0.00000 0.00000 -0.00000 -0.00000 2.89696 R34 2.89554 -0.00000 0.00000 -0.00000 -0.00000 2.89553 R35 2.07901 -0.00000 0.00000 -0.00000 -0.00000 2.07901 R36 2.07436 -0.00000 0.00000 -0.00001 -0.00001 2.07435 R37 2.08062 -0.00000 0.00000 -0.00001 -0.00001 2.08062 R38 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 R39 2.06684 0.00000 0.00000 0.00001 0.00001 2.06685 R40 2.06989 -0.00000 0.00000 -0.00001 -0.00001 2.06989 R41 2.06982 0.00000 0.00000 0.00001 0.00001 2.06984 A1 1.96179 0.00000 0.00000 0.00002 0.00002 1.96181 A2 1.88713 -0.00001 0.00000 -0.00004 -0.00004 1.88709 A3 1.92938 0.00001 0.00000 0.00007 0.00007 1.92945 A4 1.91868 0.00000 0.00000 -0.00000 -0.00000 1.91868 A5 1.91117 -0.00001 0.00000 -0.00007 -0.00007 1.91110 A6 1.85239 0.00000 0.00000 0.00002 0.00002 1.85240 A7 1.92669 0.00000 0.00000 -0.00003 -0.00003 1.92666 A8 1.90597 0.00000 0.00000 0.00004 0.00004 1.90600 A9 1.92237 -0.00000 0.00000 -0.00001 -0.00001 1.92236 A10 1.90795 -0.00000 0.00000 0.00000 0.00000 1.90795 A11 1.93398 0.00000 0.00000 0.00001 0.00001 1.93398 A12 1.86569 -0.00000 0.00000 -0.00001 -0.00001 1.86569 A13 1.93581 0.00000 0.00000 0.00003 0.00003 1.93585 A14 1.91251 -0.00000 0.00000 -0.00006 -0.00006 1.91245 A15 1.92732 0.00000 0.00000 0.00005 0.00005 1.92737 A16 1.92568 -0.00000 0.00000 -0.00002 -0.00002 1.92565 A17 1.90746 -0.00000 0.00000 -0.00003 -0.00003 1.90743 A18 1.85339 0.00000 0.00000 0.00003 0.00003 1.85342 A19 2.00400 -0.00000 0.00000 0.00005 0.00005 2.00405 A20 1.88682 -0.00000 0.00000 -0.00004 -0.00004 1.88678 A21 1.91139 0.00000 0.00000 -0.00002 -0.00002 1.91137 A22 1.88706 0.00000 0.00000 0.00005 0.00005 1.88711 A23 1.90990 -0.00000 0.00000 -0.00005 -0.00005 1.90985 A24 1.85894 0.00000 0.00000 0.00001 0.00001 1.85895 A25 1.88997 0.00000 0.00000 0.00009 0.00009 1.89007 A26 1.89050 0.00001 0.00000 0.00006 0.00006 1.89056 A27 1.91109 -0.00000 0.00000 -0.00002 -0.00002 1.91107 A28 1.93293 -0.00000 0.00000 -0.00008 -0.00008 1.93285 A29 1.89553 -0.00000 0.00000 -0.00009 -0.00009 1.89544 A30 1.94305 -0.00000 0.00000 0.00004 0.00004 1.94309 A31 2.03766 -0.00001 0.00000 -0.00001 -0.00001 2.03765 A32 2.10070 0.00001 0.00000 0.00003 0.00003 2.10072 A33 2.14483 -0.00000 0.00000 -0.00002 -0.00002 2.14481 A34 2.18473 0.00000 0.00000 0.00005 0.00005 2.18479 A35 2.06947 0.00000 0.00000 0.00001 0.00001 2.06948 A36 2.02897 -0.00001 0.00000 -0.00006 -0.00006 2.02891 A37 1.97777 -0.00000 0.00000 0.00003 0.00003 1.97780 A38 1.90572 -0.00000 0.00000 -0.00002 -0.00002 1.90570 A39 1.91669 0.00000 0.00000 -0.00000 -0.00000 1.91669 A40 1.90919 0.00000 0.00000 0.00001 0.00001 1.90920 A41 1.91566 0.00000 0.00000 0.00001 0.00001 1.91567 A42 1.83318 -0.00000 0.00000 -0.00002 -0.00002 1.83316 A43 1.93220 0.00000 0.00000 0.00005 0.00005 1.93225 A44 1.92167 0.00000 0.00000 0.00000 0.00000 1.92168 A45 1.88704 -0.00000 0.00000 0.00001 0.00001 1.88705 A46 1.95415 -0.00000 0.00000 -0.00001 -0.00001 1.95414 A47 1.88423 -0.00000 0.00000 -0.00003 -0.00003 1.88420 A48 1.88223 -0.00000 0.00000 -0.00002 -0.00002 1.88221 A49 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A50 1.97930 -0.00000 0.00000 -0.00005 -0.00005 1.97925 A51 1.85074 -0.00000 0.00000 -0.00003 -0.00003 1.85071 A52 1.93198 -0.00000 0.00000 -0.00006 -0.00006 1.93192 A53 1.85312 0.00000 0.00000 0.00007 0.00007 1.85319 A54 1.86870 0.00000 0.00000 0.00007 0.00007 1.86877 A55 1.92600 0.00000 0.00000 0.00001 0.00001 1.92600 A56 1.91204 -0.00000 0.00000 -0.00003 -0.00003 1.91201 A57 1.96584 0.00000 0.00000 0.00004 0.00004 1.96589 A58 1.85764 -0.00000 0.00000 -0.00002 -0.00002 1.85762 A59 1.91407 -0.00000 0.00000 -0.00004 -0.00004 1.91404 A60 1.88464 0.00000 0.00000 0.00004 0.00004 1.88468 A61 1.91730 -0.00000 0.00000 -0.00002 -0.00002 1.91728 A62 1.91486 -0.00000 0.00000 -0.00003 -0.00003 1.91483 A63 1.93236 0.00000 0.00000 0.00004 0.00004 1.93240 A64 1.85950 0.00000 0.00000 0.00000 0.00000 1.85950 A65 1.92991 0.00000 0.00000 0.00002 0.00002 1.92993 A66 1.90850 0.00000 0.00000 -0.00001 -0.00001 1.90848 A67 1.92566 0.00000 0.00000 -0.00000 -0.00000 1.92566 A68 1.90718 -0.00000 0.00000 0.00001 0.00001 1.90719 A69 1.93226 0.00000 0.00000 -0.00000 -0.00000 1.93225 A70 1.91518 -0.00000 0.00000 0.00000 0.00000 1.91518 A71 1.92286 -0.00000 0.00000 -0.00001 -0.00001 1.92285 A72 1.85953 0.00000 0.00000 0.00001 0.00001 1.85954 A73 1.97844 -0.00000 0.00000 0.00000 0.00000 1.97844 A74 1.89345 -0.00000 0.00000 -0.00002 -0.00002 1.89343 A75 1.90775 -0.00000 0.00000 -0.00002 -0.00002 1.90774 A76 1.89636 0.00000 0.00000 0.00002 0.00002 1.89637 A77 1.92987 0.00000 0.00000 0.00001 0.00001 1.92988 A78 1.85340 0.00000 0.00000 0.00001 0.00001 1.85340 A79 1.94717 -0.00001 0.00000 -0.00006 -0.00006 1.94711 A80 1.94075 0.00000 0.00000 0.00003 0.00003 1.94078 A81 1.94594 -0.00000 0.00000 0.00001 0.00001 1.94595 A82 1.86883 0.00000 0.00000 0.00001 0.00001 1.86884 A83 1.86980 0.00000 0.00000 0.00002 0.00002 1.86982 A84 1.88773 -0.00000 0.00000 -0.00002 -0.00002 1.88771 D1 -0.93287 -0.00000 0.00000 -0.00012 -0.00012 -0.93299 D2 1.16520 -0.00000 0.00000 -0.00011 -0.00011 1.16510 D3 -3.07416 -0.00000 0.00000 -0.00010 -0.00010 -3.07426 D4 1.18820 0.00000 0.00000 -0.00014 -0.00014 1.18807 D5 -2.99691 -0.00000 0.00000 -0.00012 -0.00012 -2.99704 D6 -0.95309 -0.00000 0.00000 -0.00012 -0.00012 -0.95320 D7 -3.07423 0.00000 0.00000 -0.00010 -0.00010 -3.07433 D8 -0.97616 0.00000 0.00000 -0.00009 -0.00009 -0.97625 D9 1.06767 0.00000 0.00000 -0.00008 -0.00008 1.06759 D10 0.89846 -0.00000 0.00000 -0.00005 -0.00005 0.89841 D11 -2.24475 -0.00000 0.00000 -0.00023 -0.00023 -2.24497 D12 -1.20450 0.00000 0.00000 -0.00001 -0.00001 -1.20451 D13 1.93547 0.00000 0.00000 -0.00019 -0.00019 1.93529 D14 3.05005 0.00000 0.00000 0.00001 0.00001 3.05006 D15 -0.09316 0.00000 0.00000 -0.00017 -0.00017 -0.09333 D16 0.97261 -0.00000 0.00000 0.00006 0.00006 0.97266 D17 -1.15765 0.00000 0.00000 0.00010 0.00010 -1.15755 D18 3.08990 0.00000 0.00000 0.00007 0.00007 3.08997 D19 -1.12428 -0.00000 0.00000 0.00002 0.00002 -1.12425 D20 3.02865 0.00000 0.00000 0.00007 0.00007 3.02872 D21 0.99301 -0.00000 0.00000 0.00004 0.00004 0.99305 D22 3.10709 -0.00000 0.00000 0.00002 0.00002 3.10711 D23 0.97683 0.00000 0.00000 0.00007 0.00007 0.97690 D24 -1.05881 -0.00000 0.00000 0.00004 0.00004 -1.05877 D25 -0.97790 0.00000 0.00000 0.00016 0.00016 -0.97775 D26 1.13012 0.00000 0.00000 0.00022 0.00022 1.13034 D27 -3.13436 0.00000 0.00000 0.00021 0.00021 -3.13415 D28 1.14465 -0.00000 0.00000 0.00009 0.00009 1.14474 D29 -3.03051 0.00000 0.00000 0.00016 0.00016 -3.03036 D30 -1.01181 0.00000 0.00000 0.00014 0.00014 -1.01167 D31 -3.10683 -0.00000 0.00000 0.00009 0.00009 -3.10674 D32 -0.99881 0.00000 0.00000 0.00016 0.00016 -0.99865 D33 1.01989 0.00000 0.00000 0.00015 0.00015 1.02004 D34 0.86643 -0.00000 0.00000 -0.00029 -0.00029 0.86614 D35 2.96365 -0.00000 0.00000 -0.00030 -0.00030 2.96335 D36 -1.19761 0.00000 0.00000 -0.00022 -0.00022 -1.19783 D37 -1.24146 0.00000 0.00000 -0.00031 -0.00031 -1.24177 D38 0.85575 0.00000 0.00000 -0.00032 -0.00032 0.85544 D39 2.97768 0.00000 0.00000 -0.00024 -0.00024 2.97744 D40 3.02368 -0.00000 0.00000 -0.00032 -0.00032 3.02336 D41 -1.16229 -0.00000 0.00000 -0.00033 -0.00033 -1.16262 D42 0.95964 0.00000 0.00000 -0.00026 -0.00026 0.95938 D43 -0.82911 0.00000 0.00000 0.00025 0.00025 -0.82886 D44 2.31415 0.00001 0.00000 0.00043 0.00043 2.31457 D45 -2.89961 -0.00000 0.00000 0.00017 0.00017 -2.89944 D46 0.24365 -0.00000 0.00000 0.00035 0.00035 0.24400 D47 1.24481 0.00000 0.00000 0.00023 0.00023 1.24503 D48 -1.89513 0.00000 0.00000 0.00041 0.00041 -1.89472 D49 -2.82025 -0.00000 0.00000 -0.00040 -0.00040 -2.82065 D50 1.24752 -0.00000 0.00000 -0.00028 -0.00028 1.24724 D51 -0.79815 -0.00000 0.00000 -0.00033 -0.00033 -0.79848 D52 -0.75007 -0.00000 0.00000 -0.00030 -0.00030 -0.75037 D53 -2.96549 0.00000 0.00000 -0.00018 -0.00018 -2.96567 D54 1.27203 0.00000 0.00000 -0.00023 -0.00023 1.27180 D55 1.36079 -0.00000 0.00000 -0.00044 -0.00044 1.36035 D56 -0.85462 -0.00000 0.00000 -0.00032 -0.00032 -0.85494 D57 -2.90029 -0.00000 0.00000 -0.00037 -0.00037 -2.90066 D58 1.18465 -0.00000 0.00000 -0.00018 -0.00018 1.18447 D59 -3.01345 -0.00000 0.00000 -0.00018 -0.00018 -3.01363 D60 -0.90518 -0.00000 0.00000 -0.00017 -0.00017 -0.90536 D61 -0.87592 -0.00000 0.00000 -0.00023 -0.00023 -0.87615 D62 1.20916 -0.00000 0.00000 -0.00023 -0.00023 1.20893 D63 -2.96575 -0.00000 0.00000 -0.00023 -0.00023 -2.96598 D64 -3.00856 0.00000 0.00000 -0.00009 -0.00009 -3.00865 D65 -0.92348 0.00000 0.00000 -0.00009 -0.00009 -0.92357 D66 1.18480 0.00000 0.00000 -0.00009 -0.00009 1.18471 D67 -3.12235 0.00000 0.00000 0.00015 0.00015 -3.12220 D68 0.02381 0.00000 0.00000 0.00004 0.00004 0.02385 D69 0.01752 0.00000 0.00000 -0.00004 -0.00004 0.01749 D70 -3.11950 -0.00000 0.00000 -0.00015 -0.00015 -3.11965 D71 0.22851 -0.00000 0.00000 -0.00035 -0.00035 0.22817 D72 -1.90417 -0.00000 0.00000 -0.00036 -0.00036 -1.90453 D73 2.37768 -0.00000 0.00000 -0.00032 -0.00032 2.37736 D74 -2.91756 0.00000 0.00000 -0.00023 -0.00023 -2.91779 D75 1.23295 0.00000 0.00000 -0.00025 -0.00025 1.23269 D76 -0.76839 0.00000 0.00000 -0.00021 -0.00021 -0.76860 D77 -0.72004 0.00000 0.00000 0.00036 0.00036 -0.71968 D78 -2.89027 0.00000 0.00000 0.00034 0.00034 -2.88993 D79 1.34062 0.00000 0.00000 0.00036 0.00036 1.34099 D80 1.41071 0.00000 0.00000 0.00036 0.00036 1.41107 D81 -0.75952 0.00000 0.00000 0.00034 0.00034 -0.75918 D82 -2.81181 0.00000 0.00000 0.00036 0.00036 -2.81145 D83 -2.86978 0.00000 0.00000 0.00034 0.00034 -2.86943 D84 1.24319 -0.00000 0.00000 0.00032 0.00032 1.24351 D85 -0.80911 -0.00000 0.00000 0.00034 0.00034 -0.80876 D86 1.00665 0.00000 0.00000 -0.00002 -0.00002 1.00662 D87 -3.03627 -0.00000 0.00000 -0.00013 -0.00013 -3.03641 D88 -1.01403 -0.00000 0.00000 -0.00004 -0.00004 -1.01407 D89 -3.12496 0.00000 0.00000 0.00001 0.00001 -3.12496 D90 -0.88470 -0.00000 0.00000 -0.00010 -0.00010 -0.88480 D91 1.13754 0.00000 0.00000 -0.00001 -0.00001 1.13754 D92 -1.05573 0.00000 0.00000 -0.00005 -0.00005 -1.05578 D93 1.18453 -0.00000 0.00000 -0.00015 -0.00015 1.18437 D94 -3.07641 0.00000 0.00000 -0.00006 -0.00006 -3.07647 D95 3.07327 0.00000 0.00000 0.00017 0.00017 3.07345 D96 0.96529 0.00000 0.00000 0.00016 0.00016 0.96546 D97 -1.04852 0.00000 0.00000 0.00017 0.00017 -1.04835 D98 0.91577 0.00000 0.00000 0.00011 0.00011 0.91589 D99 -1.19221 -0.00000 0.00000 0.00010 0.00010 -1.19211 D100 3.07716 0.00000 0.00000 0.00012 0.00012 3.07728 D101 -1.15464 0.00000 0.00000 0.00017 0.00017 -1.15447 D102 3.02056 0.00000 0.00000 0.00016 0.00016 3.02072 D103 1.00675 0.00000 0.00000 0.00017 0.00017 1.00692 D104 -0.95998 -0.00000 0.00000 -0.00009 -0.00009 -0.96006 D105 1.07978 -0.00000 0.00000 -0.00013 -0.00013 1.07965 D106 -3.10551 0.00000 0.00000 -0.00007 -0.00007 -3.10558 D107 3.08770 0.00000 0.00000 -0.00000 -0.00000 3.08770 D108 -1.15573 -0.00000 0.00000 -0.00004 -0.00004 -1.15577 D109 0.94217 0.00000 0.00000 0.00001 0.00001 0.94219 D110 1.07517 -0.00000 0.00000 -0.00010 -0.00010 1.07507 D111 3.11493 -0.00000 0.00000 -0.00014 -0.00014 3.11479 D112 -1.07036 -0.00000 0.00000 -0.00008 -0.00008 -1.07044 D113 -3.13567 -0.00000 0.00000 0.00004 0.00004 -3.13563 D114 1.10892 -0.00000 0.00000 0.00007 0.00007 1.10899 D115 -0.99914 -0.00000 0.00000 0.00008 0.00008 -0.99906 D116 0.99533 -0.00000 0.00000 0.00003 0.00003 0.99536 D117 -1.04326 -0.00000 0.00000 0.00006 0.00006 -1.04321 D118 3.13187 -0.00000 0.00000 0.00006 0.00006 3.13193 D119 -1.02206 -0.00000 0.00000 0.00005 0.00005 -1.02201 D120 -3.06066 -0.00000 0.00000 0.00008 0.00008 -3.06058 D121 1.11447 -0.00000 0.00000 0.00009 0.00009 1.11456 D122 0.98266 -0.00000 0.00000 -0.00012 -0.00012 0.98254 D123 -1.12448 -0.00000 0.00000 -0.00012 -0.00012 -1.12460 D124 3.11590 -0.00000 0.00000 -0.00014 -0.00014 3.11576 D125 3.11182 -0.00000 0.00000 -0.00011 -0.00011 3.11171 D126 1.00468 -0.00000 0.00000 -0.00011 -0.00011 1.00457 D127 -1.03813 -0.00000 0.00000 -0.00013 -0.00013 -1.03826 D128 -1.12917 -0.00000 0.00000 -0.00010 -0.00010 -1.12927 D129 3.04688 0.00000 0.00000 -0.00011 -0.00011 3.04677 D130 1.00407 -0.00000 0.00000 -0.00012 -0.00012 1.00395 D131 -0.95701 0.00000 0.00000 0.00002 0.00002 -0.95699 D132 1.14933 0.00000 0.00000 0.00001 0.00001 1.14934 D133 -3.10627 0.00000 0.00000 0.00003 0.00003 -3.10624 D134 1.14534 0.00000 0.00000 0.00003 0.00003 1.14537 D135 -3.03151 -0.00000 0.00000 0.00002 0.00002 -3.03149 D136 -1.00392 0.00000 0.00000 0.00004 0.00004 -1.00388 D137 -3.09576 0.00000 0.00000 0.00003 0.00003 -3.09573 D138 -0.98943 -0.00000 0.00000 0.00002 0.00002 -0.98941 D139 1.03816 0.00000 0.00000 0.00004 0.00004 1.03820 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001579 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-1.461328D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5382 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5175 -DE/DX = 0.0 ! ! R3 R(1,38) 1.1011 -DE/DX = 0.0 ! ! R4 R(1,39) 1.0965 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5322 -DE/DX = 0.0 ! ! R6 R(2,36) 1.0994 -DE/DX = 0.0 ! ! R7 R(2,37) 1.0976 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5355 -DE/DX = 0.0 ! ! R9 R(3,34) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,35) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5607 -DE/DX = 0.0 ! ! R12 R(4,32) 1.0997 -DE/DX = 0.0 ! ! R13 R(4,33) 1.0969 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5352 -DE/DX = 0.0 ! ! R15 R(5,10) 1.5704 -DE/DX = 0.0 ! ! R16 R(5,28) 1.5514 -DE/DX = 0.0 ! ! R17 R(6,7) 1.3387 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5013 -DE/DX = 0.0 ! ! R19 R(7,27) 1.091 -DE/DX = 0.0 ! ! R20 R(8,9) 1.5356 -DE/DX = 0.0 ! ! R21 R(8,25) 1.1032 -DE/DX = 0.0 ! ! R22 R(8,26) 1.1001 -DE/DX = 0.0 ! ! R23 R(9,10) 1.5469 -DE/DX = 0.0 ! ! R24 R(9,18) 1.5415 -DE/DX = 0.0 ! ! R25 R(9,24) 1.1012 -DE/DX = 0.0 ! ! R26 R(10,11) 1.5452 -DE/DX = 0.0 ! ! R27 R(10,23) 1.1029 -DE/DX = 0.0 ! ! R28 R(11,12) 1.0966 -DE/DX = 0.0 ! ! R29 R(11,13) 1.0982 -DE/DX = 0.0 ! ! R30 R(11,14) 1.5352 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0978 -DE/DX = 0.0 ! ! R32 R(14,16) 1.1002 -DE/DX = 0.0 ! ! R33 R(14,17) 1.533 -DE/DX = 0.0 ! ! R34 R(17,18) 1.5323 -DE/DX = 0.0 ! ! R35 R(17,21) 1.1002 -DE/DX = 0.0 ! ! R36 R(17,22) 1.0977 -DE/DX = 0.0 ! ! R37 R(18,19) 1.101 -DE/DX = 0.0 ! ! R38 R(18,20) 1.0988 -DE/DX = 0.0 ! ! R39 R(28,29) 1.0937 -DE/DX = 0.0 ! ! R40 R(28,30) 1.0953 -DE/DX = 0.0 ! ! R41 R(28,31) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.4022 -DE/DX = 0.0 ! ! A2 A(2,1,38) 108.1246 -DE/DX = 0.0 ! ! A3 A(2,1,39) 110.5452 -DE/DX = 0.0 ! ! A4 A(6,1,38) 109.9325 -DE/DX = 0.0 ! ! A5 A(6,1,39) 109.5018 -DE/DX = 0.0 ! ! A6 A(38,1,39) 106.1338 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.391 -DE/DX = 0.0 ! ! A8 A(1,2,36) 109.2038 -DE/DX = 0.0 ! ! A9 A(1,2,37) 110.1438 -DE/DX = 0.0 ! ! A10 A(3,2,36) 109.3172 -DE/DX = 0.0 ! ! A11 A(3,2,37) 110.8087 -DE/DX = 0.0 ! ! A12 A(36,2,37) 106.8964 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.9138 -DE/DX = 0.0 ! ! A14 A(2,3,34) 109.5787 -DE/DX = 0.0 ! ! A15 A(2,3,35) 110.4274 -DE/DX = 0.0 ! ! A16 A(4,3,34) 110.3332 -DE/DX = 0.0 ! ! A17 A(4,3,35) 109.2896 -DE/DX = 0.0 ! ! A18 A(34,3,35) 106.1914 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.8209 -DE/DX = 0.0 ! ! A20 A(3,4,32) 108.1068 -DE/DX = 0.0 ! ! A21 A(3,4,33) 109.5144 -DE/DX = 0.0 ! ! A22 A(5,4,32) 108.1204 -DE/DX = 0.0 ! ! A23 A(5,4,33) 109.4295 -DE/DX = 0.0 ! ! A24 A(32,4,33) 106.5094 -DE/DX = 0.0 ! ! A25 A(4,5,6) 108.2874 -DE/DX = 0.0 ! ! A26 A(4,5,10) 108.3179 -DE/DX = 0.0 ! ! A27 A(4,5,28) 109.4974 -DE/DX = 0.0 ! ! A28 A(6,5,10) 110.7489 -DE/DX = 0.0 ! ! A29 A(6,5,28) 108.6061 -DE/DX = 0.0 ! ! A30 A(10,5,28) 111.3284 -DE/DX = 0.0 ! ! A31 A(1,6,5) 116.7491 -DE/DX = 0.0 ! ! A32 A(1,6,7) 120.3611 -DE/DX = 0.0 ! ! A33 A(5,6,7) 122.8898 -DE/DX = 0.0 ! ! A34 A(6,7,8) 125.1761 -DE/DX = 0.0 ! ! A35 A(6,7,27) 118.5721 -DE/DX = 0.0 ! ! A36 A(8,7,27) 116.2514 -DE/DX = 0.0 ! ! A37 A(7,8,9) 113.3181 -DE/DX = 0.0 ! ! A38 A(7,8,25) 109.1896 -DE/DX = 0.0 ! ! A39 A(7,8,26) 109.8185 -DE/DX = 0.0 ! ! A40 A(9,8,25) 109.3885 -DE/DX = 0.0 ! ! A41 A(9,8,26) 109.7593 -DE/DX = 0.0 ! ! A42 A(25,8,26) 105.0336 -DE/DX = 0.0 ! ! A43 A(8,9,10) 110.707 -DE/DX = 0.0 ! ! A44 A(8,9,18) 110.1039 -DE/DX = 0.0 ! ! A45 A(8,9,24) 108.1195 -DE/DX = 0.0 ! ! A46 A(10,9,18) 111.9646 -DE/DX = 0.0 ! ! A47 A(10,9,24) 107.9584 -DE/DX = 0.0 ! ! A48 A(18,9,24) 107.844 -DE/DX = 0.0 ! ! A49 A(5,10,9) 112.9034 -DE/DX = 0.0 ! ! A50 A(5,10,11) 113.4053 -DE/DX = 0.0 ! ! A51 A(5,10,23) 106.0394 -DE/DX = 0.0 ! ! A52 A(9,10,11) 110.6942 -DE/DX = 0.0 ! ! A53 A(9,10,23) 106.176 -DE/DX = 0.0 ! ! A54 A(11,10,23) 107.0686 -DE/DX = 0.0 ! ! A55 A(10,11,12) 110.3514 -DE/DX = 0.0 ! ! A56 A(10,11,13) 109.5521 -DE/DX = 0.0 ! ! A57 A(10,11,14) 112.6346 -DE/DX = 0.0 ! ! A58 A(12,11,13) 106.4349 -DE/DX = 0.0 ! ! A59 A(12,11,14) 109.6684 -DE/DX = 0.0 ! ! A60 A(13,11,14) 107.9821 -DE/DX = 0.0 ! ! A61 A(11,14,15) 109.8532 -DE/DX = 0.0 ! ! A62 A(11,14,16) 109.7133 -DE/DX = 0.0 ! ! A63 A(11,14,17) 110.7162 -DE/DX = 0.0 ! ! A64 A(15,14,16) 106.5417 -DE/DX = 0.0 ! ! A65 A(15,14,17) 110.5758 -DE/DX = 0.0 ! ! A66 A(16,14,17) 109.3488 -DE/DX = 0.0 ! ! A67 A(14,17,18) 110.3325 -DE/DX = 0.0 ! ! A68 A(14,17,21) 109.2733 -DE/DX = 0.0 ! ! A69 A(14,17,22) 110.7101 -DE/DX = 0.0 ! ! A70 A(18,17,21) 109.7315 -DE/DX = 0.0 ! ! A71 A(18,17,22) 110.1718 -DE/DX = 0.0 ! ! A72 A(21,17,22) 106.5431 -DE/DX = 0.0 ! ! A73 A(9,18,17) 113.3561 -DE/DX = 0.0 ! ! A74 A(9,18,19) 108.4866 -DE/DX = 0.0 ! ! A75 A(9,18,20) 109.3062 -DE/DX = 0.0 ! ! A76 A(17,18,19) 108.6532 -DE/DX = 0.0 ! ! A77 A(17,18,20) 110.5733 -DE/DX = 0.0 ! ! A78 A(19,18,20) 106.1917 -DE/DX = 0.0 ! ! A79 A(5,28,29) 111.5645 -DE/DX = 0.0 ! ! A80 A(5,28,30) 111.1965 -DE/DX = 0.0 ! ! A81 A(5,28,31) 111.494 -DE/DX = 0.0 ! ! A82 A(29,28,30) 107.0759 -DE/DX = 0.0 ! ! A83 A(29,28,31) 107.1315 -DE/DX = 0.0 ! ! A84 A(30,28,31) 108.1591 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.4496 -DE/DX = 0.0 ! ! D2 D(6,1,2,36) 66.7611 -DE/DX = 0.0 ! ! D3 D(6,1,2,37) -176.1362 -DE/DX = 0.0 ! ! D4 D(38,1,2,3) 68.0789 -DE/DX = 0.0 ! ! D5 D(38,1,2,36) -171.7104 -DE/DX = 0.0 ! ! D6 D(38,1,2,37) -54.6078 -DE/DX = 0.0 ! ! D7 D(39,1,2,3) -176.1405 -DE/DX = 0.0 ! ! D8 D(39,1,2,36) -55.9298 -DE/DX = 0.0 ! ! D9 D(39,1,2,37) 61.1729 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 51.4781 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -128.6145 -DE/DX = 0.0 ! ! D12 D(38,1,6,5) -69.0129 -DE/DX = 0.0 ! ! D13 D(38,1,6,7) 110.8945 -DE/DX = 0.0 ! ! D14 D(39,1,6,5) 174.755 -DE/DX = 0.0 ! ! D15 D(39,1,6,7) -5.3376 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 55.7262 -DE/DX = 0.0 ! ! D17 D(1,2,3,34) -66.3284 -DE/DX = 0.0 ! ! D18 D(1,2,3,35) 177.038 -DE/DX = 0.0 ! ! D19 D(36,2,3,4) -64.4164 -DE/DX = 0.0 ! ! D20 D(36,2,3,34) 173.5291 -DE/DX = 0.0 ! ! D21 D(36,2,3,35) 56.8954 -DE/DX = 0.0 ! ! D22 D(37,2,3,4) 178.0229 -DE/DX = 0.0 ! ! D23 D(37,2,3,34) 55.9684 -DE/DX = 0.0 ! ! D24 D(37,2,3,35) -60.6652 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -56.0297 -DE/DX = 0.0 ! ! D26 D(2,3,4,32) 64.751 -DE/DX = 0.0 ! ! D27 D(2,3,4,33) -179.5857 -DE/DX = 0.0 ! ! D28 D(34,3,4,5) 65.5836 -DE/DX = 0.0 ! ! D29 D(34,3,4,32) -173.6357 -DE/DX = 0.0 ! ! D30 D(34,3,4,33) -57.9724 -DE/DX = 0.0 ! ! D31 D(35,3,4,5) -178.0084 -DE/DX = 0.0 ! ! D32 D(35,3,4,32) -57.2276 -DE/DX = 0.0 ! ! D33 D(35,3,4,33) 58.4356 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 49.6427 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) 169.8044 -DE/DX = 0.0 ! ! D36 D(3,4,5,28) -68.618 -DE/DX = 0.0 ! ! D37 D(32,4,5,6) -71.1306 -DE/DX = 0.0 ! ! D38 D(32,4,5,10) 49.0311 -DE/DX = 0.0 ! ! D39 D(32,4,5,28) 170.6087 -DE/DX = 0.0 ! ! D40 D(33,4,5,6) 173.2439 -DE/DX = 0.0 ! ! D41 D(33,4,5,10) -66.5943 -DE/DX = 0.0 ! ! D42 D(33,4,5,28) 54.9832 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) -47.5044 -DE/DX = 0.0 ! ! D44 D(4,5,6,7) 132.5907 -DE/DX = 0.0 ! ! D45 D(10,5,6,1) -166.1352 -DE/DX = 0.0 ! ! D46 D(10,5,6,7) 13.96 -DE/DX = 0.0 ! ! D47 D(28,5,6,1) 71.3221 -DE/DX = 0.0 ! ! D48 D(28,5,6,7) -108.5827 -DE/DX = 0.0 ! ! D49 D(4,5,10,9) -161.5883 -DE/DX = 0.0 ! ! D50 D(4,5,10,11) 71.4778 -DE/DX = 0.0 ! ! D51 D(4,5,10,23) -45.7304 -DE/DX = 0.0 ! ! D52 D(6,5,10,9) -42.9761 -DE/DX = 0.0 ! ! D53 D(6,5,10,11) -169.9099 -DE/DX = 0.0 ! ! D54 D(6,5,10,23) 72.8818 -DE/DX = 0.0 ! ! D55 D(28,5,10,9) 77.9677 -DE/DX = 0.0 ! ! D56 D(28,5,10,11) -48.9661 -DE/DX = 0.0 ! ! D57 D(28,5,10,23) -166.1744 -DE/DX = 0.0 ! ! D58 D(4,5,28,29) 67.8753 -DE/DX = 0.0 ! ! D59 D(4,5,28,30) -172.6581 -DE/DX = 0.0 ! ! D60 D(4,5,28,31) -51.863 -DE/DX = 0.0 ! ! D61 D(6,5,28,29) -50.1868 -DE/DX = 0.0 ! ! D62 D(6,5,28,30) 69.2798 -DE/DX = 0.0 ! ! D63 D(6,5,28,31) -169.9251 -DE/DX = 0.0 ! ! D64 D(10,5,28,29) -172.3778 -DE/DX = 0.0 ! ! D65 D(10,5,28,30) -52.9112 -DE/DX = 0.0 ! ! D66 D(10,5,28,31) 67.8839 -DE/DX = 0.0 ! ! D67 D(1,6,7,8) -178.8976 -DE/DX = 0.0 ! ! D68 D(1,6,7,27) 1.3644 -DE/DX = 0.0 ! ! D69 D(5,6,7,8) 1.004 -DE/DX = 0.0 ! ! D70 D(5,6,7,27) -178.7341 -DE/DX = 0.0 ! ! D71 D(6,7,8,9) 13.0929 -DE/DX = 0.0 ! ! D72 D(6,7,8,25) -109.1009 -DE/DX = 0.0 ! ! D73 D(6,7,8,26) 136.231 -DE/DX = 0.0 ! ! D74 D(27,7,8,9) -167.1636 -DE/DX = 0.0 ! ! D75 D(27,7,8,25) 70.6426 -DE/DX = 0.0 ! ! D76 D(27,7,8,26) -44.0256 -DE/DX = 0.0 ! ! D77 D(7,8,9,10) -41.2554 -DE/DX = 0.0 ! ! D78 D(7,8,9,18) -165.6 -DE/DX = 0.0 ! ! D79 D(7,8,9,24) 76.8121 -DE/DX = 0.0 ! ! D80 D(25,8,9,10) 80.8275 -DE/DX = 0.0 ! ! D81 D(25,8,9,18) -43.5171 -DE/DX = 0.0 ! ! D82 D(25,8,9,24) -161.1049 -DE/DX = 0.0 ! ! D83 D(26,8,9,10) -164.426 -DE/DX = 0.0 ! ! D84 D(26,8,9,18) 71.2293 -DE/DX = 0.0 ! ! D85 D(26,8,9,24) -46.3585 -DE/DX = 0.0 ! ! D86 D(8,9,10,5) 57.6767 -DE/DX = 0.0 ! ! D87 D(8,9,10,11) -173.9657 -DE/DX = 0.0 ! ! D88 D(8,9,10,23) -58.0997 -DE/DX = 0.0 ! ! D89 D(18,9,10,5) -179.0472 -DE/DX = 0.0 ! ! D90 D(18,9,10,11) -50.6896 -DE/DX = 0.0 ! ! D91 D(18,9,10,23) 65.1764 -DE/DX = 0.0 ! ! D92 D(24,9,10,5) -60.4891 -DE/DX = 0.0 ! ! D93 D(24,9,10,11) 67.8685 -DE/DX = 0.0 ! ! D94 D(24,9,10,23) -176.2655 -DE/DX = 0.0 ! ! D95 D(8,9,18,17) 176.0856 -DE/DX = 0.0 ! ! D96 D(8,9,18,19) 55.3072 -DE/DX = 0.0 ! ! D97 D(8,9,18,20) -60.0758 -DE/DX = 0.0 ! ! D98 D(10,9,18,17) 52.4698 -DE/DX = 0.0 ! ! D99 D(10,9,18,19) -68.3085 -DE/DX = 0.0 ! ! D100 D(10,9,18,20) 176.3084 -DE/DX = 0.0 ! ! D101 D(24,9,18,17) -66.1561 -DE/DX = 0.0 ! ! D102 D(24,9,18,19) 173.0656 -DE/DX = 0.0 ! ! D103 D(24,9,18,20) 57.6825 -DE/DX = 0.0 ! ! D104 D(5,10,11,12) -55.0028 -DE/DX = 0.0 ! ! D105 D(5,10,11,13) 61.8668 -DE/DX = 0.0 ! ! D106 D(5,10,11,14) -177.9324 -DE/DX = 0.0 ! ! D107 D(9,10,11,12) 176.9122 -DE/DX = 0.0 ! ! D108 D(9,10,11,13) -66.2182 -DE/DX = 0.0 ! ! D109 D(9,10,11,14) 53.9826 -DE/DX = 0.0 ! ! D110 D(23,10,11,12) 61.6027 -DE/DX = 0.0 ! ! D111 D(23,10,11,13) 178.4722 -DE/DX = 0.0 ! ! D112 D(23,10,11,14) -61.3269 -DE/DX = 0.0 ! ! D113 D(10,11,14,15) -179.6606 -DE/DX = 0.0 ! ! D114 D(10,11,14,16) 63.5363 -DE/DX = 0.0 ! ! D115 D(10,11,14,17) -57.2464 -DE/DX = 0.0 ! ! D116 D(12,11,14,15) 57.0285 -DE/DX = 0.0 ! ! D117 D(12,11,14,16) -59.7746 -DE/DX = 0.0 ! ! D118 D(12,11,14,17) 179.4427 -DE/DX = 0.0 ! ! D119 D(13,11,14,15) -58.5596 -DE/DX = 0.0 ! ! D120 D(13,11,14,16) -175.3626 -DE/DX = 0.0 ! ! D121 D(13,11,14,17) 63.8547 -DE/DX = 0.0 ! ! D122 D(11,14,17,18) 56.3024 -DE/DX = 0.0 ! ! D123 D(11,14,17,21) -64.4279 -DE/DX = 0.0 ! ! D124 D(11,14,17,22) 178.5277 -DE/DX = 0.0 ! ! D125 D(15,14,17,18) 178.2941 -DE/DX = 0.0 ! ! D126 D(15,14,17,21) 57.5639 -DE/DX = 0.0 ! ! D127 D(15,14,17,22) -59.4805 -DE/DX = 0.0 ! ! D128 D(16,14,17,18) -64.6964 -DE/DX = 0.0 ! ! D129 D(16,14,17,21) 174.5733 -DE/DX = 0.0 ! ! D130 D(16,14,17,22) 57.5289 -DE/DX = 0.0 ! ! D131 D(14,17,18,9) -54.8324 -DE/DX = 0.0 ! ! D132 D(14,17,18,19) 65.8518 -DE/DX = 0.0 ! ! D133 D(14,17,18,20) -177.9763 -DE/DX = 0.0 ! ! D134 D(21,17,18,9) 65.6234 -DE/DX = 0.0 ! ! D135 D(21,17,18,19) -173.6924 -DE/DX = 0.0 ! ! D136 D(21,17,18,20) -57.5205 -DE/DX = 0.0 ! ! D137 D(22,17,18,9) -177.3741 -DE/DX = 0.0 ! ! D138 D(22,17,18,19) -56.6899 -DE/DX = 0.0 ! ! D139 D(22,17,18,20) 59.482 -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 0.841890D-01 0.213987D+00 0.713784D+00 x 0.705537D-01 0.179330D+00 0.598179D+00 y -0.140195D-01 -0.356340D-01 -0.118862D+00 z 0.437426D-01 0.111183D+00 0.370866D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.149036D+03 0.220848D+02 0.245727D+02 aniso 0.501467D+02 0.743098D+01 0.826808D+01 xx 0.150567D+03 0.223118D+02 0.248252D+02 yx 0.141117D+02 0.209113D+01 0.232670D+01 yy 0.151508D+03 0.224512D+02 0.249803D+02 zx 0.181683D+01 0.269226D+00 0.299554D+00 zy -0.249710D+02 -0.370031D+01 -0.411715D+01 zz 0.145032D+03 0.214916D+02 0.239126D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03159251 0.01307398 -0.00711397 6 -2.45470853 0.45010313 1.53798698 6 -1.80650281 0.91178229 4.32196285 6 0.05272402 3.12208579 4.59978045 6 2.55810481 2.83206380 3.07104970 6 1.88158966 2.12058538 0.34110253 6 2.90130952 3.26707280 -1.67027432 6 4.83843003 5.33710864 -1.56392981 6 6.03280426 5.65881843 1.06105280 6 4.00676289 5.42080846 3.15467354 6 5.15159999 6.02533311 5.77199631 1 3.68460035 5.95486337 7.23400475 1 6.54827921 4.57376679 6.27120415 6 6.47683532 8.60501405 5.84208196 1 7.26574062 8.94067931 7.73107499 1 5.08921472 10.11574583 5.50308173 6 8.55705402 8.74342870 3.83063662 6 7.45898318 8.19451633 1.20822068 1 6.14019508 9.72331206 0.70565783 1 8.95578768 8.22476954 -0.23049466 1 10.03686685 7.35304412 4.27703504 1 9.47141767 10.60531506 3.84786097 1 2.58364215 6.89025873 2.75524797 1 7.41908342 4.13077625 1.33301651 1 3.95482378 7.13312607 -2.14709733 1 6.32476915 4.98460393 -2.97392651 1 2.29460348 2.68164321 -3.55177978 6 4.16674943 0.67203879 4.22941305 1 3.27703901 -1.17224698 3.94857422 1 6.04050350 0.58248951 3.35449042 1 4.41826571 0.92348406 6.26845288 1 -0.90056576 4.85270728 3.95599822 1 0.49707885 3.40531316 6.60451909 1 -1.00107691 -0.81640064 5.14477527 1 -3.52611696 1.32220656 5.40732658 1 -3.45782582 2.10500260 0.78235650 1 -3.73170291 -1.17204235 1.33797026 1 0.79602112 -1.80146596 0.58625971 1 -0.47930854 -0.18913021 -2.02019819 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.841890D-01 0.213987D+00 0.713784D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.841890D-01 0.213987D+00 0.713784D+00 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 0.149036D+03 0.220848D+02 0.245727D+02 aniso 0.501467D+02 0.743098D+01 0.826808D+01 xx 0.150288D+03 0.222704D+02 0.247791D+02 yx 0.286131D+02 0.424003D+01 0.471767D+01 yy 0.145756D+03 0.215988D+02 0.240319D+02 zx -0.322661D+01 -0.478134D+00 -0.531996D+00 zy -0.943044D+00 -0.139745D+00 -0.155487D+00 zz 0.151064D+03 0.223854D+02 0.249071D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C15H24\BESSELMAN\24-Dec-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C15H24 cholesterol core\\0,1\C,-0.0115108573,0.0058837472,0.01320 64871\C,0.005304869,-0.020985438,1.5511228097\C,1.4468374321,0.0050416 09,2.0697949107\C,2.2066036125,1.2192129682,1.5164405937\C,2.227604853 7,1.3250107396,-0.0405024319\C,0.7898356551,1.1630710329,-0.5537775502 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MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 2 hours 29 minutes 59.2 seconds. Elapsed time: 0 days 0 hours 12 minutes 31.1 seconds. File lengths (MBytes): RWF= 318 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 08:25:02 2020.