Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556291/Gau-32473.inp" -scrdir="/scratch/webmo-13362/556291/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 32474. 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. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------- C15H24Br(+1) cholesterol bromonium from below --------------------------------------------- Symbolic Z-matrix: Charge = 1 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 Br 6 B27 1 A26 2 D25 0 C 5 B28 6 A27 1 D26 0 H 29 B29 5 A28 6 D27 0 H 29 B30 5 A29 6 D28 0 H 29 B31 5 A30 6 D29 0 H 4 B32 3 A31 2 D30 0 H 4 B33 3 A32 2 D31 0 H 3 B34 2 A33 1 D32 0 H 3 B35 2 A34 1 D33 0 H 2 B36 1 A35 6 D34 0 H 2 B37 1 A36 6 D35 0 H 1 B38 2 A37 3 D36 0 H 1 B39 2 A38 3 D37 0 Variables: B1 1.53242 B2 1.53471 B3 1.54034 B4 1.54792 B5 1.51731 B6 1.74006 B7 1.5174 B8 1.54139 B9 1.55923 B10 1.54564 B11 1.11458 B12 1.1141 B13 1.53445 B14 1.11702 B15 1.11627 B16 1.53107 B17 1.54368 B18 1.11589 B19 1.1167 B20 1.11611 B21 1.11682 B22 1.11656 B23 1.11515 B24 1.11399 B25 1.1153 B26 1.11426 B27 1.89322 B28 1.54366 B29 1.11119 B30 1.11235 B31 1.11227 B32 1.11567 B33 1.11488 B34 1.11454 B35 1.11703 B36 1.11633 B37 1.11658 B38 1.11414 B39 1.11482 A1 110.98924 A2 112.1304 A3 114.78821 A4 108.04756 A5 115.84515 A6 119.77234 A7 116.25656 A8 107.96208 A9 112.32267 A10 110.81319 A11 109.91572 A12 113.22184 A13 110.09289 A14 109.73133 A15 110.28204 A16 112.15008 A17 109.6861 A18 109.9039 A19 109.99369 A20 110.14047 A21 107.17497 A22 107.38596 A23 109.59551 A24 110.24335 A25 117.69901 A26 112.4844 A27 108.29274 A28 112.5718 A29 112.19034 A30 112.05294 A31 107.61916 A32 107.97374 A33 109.42611 A34 109.23656 A35 109.11012 A36 110.04855 A37 111.37845 A38 110.0706 D1 55.85496 D2 -54.88866 D3 -52.86023 D4 -160.38799 D5 -165.05291 D6 8.86349 D7 -171.52731 D8 168.02918 D9 -59.36269 D10 58.93 D11 -179.79029 D12 -178.77639 D13 63.63995 D14 -57.51511 D15 -177.21259 D16 -66.23736 D17 176.33834 D18 63.04292 D19 -178.95444 D20 51.24786 D21 -61.2767 D22 89.25244 D23 -153.49319 D24 4.29137 D25 -90.60918 D26 66.48299 D27 -63.63199 D28 54.47185 D29 176.58834 D30 66.17917 D31 -178.11188 D32 -67.24529 D33 177.31423 D34 67.22165 D35 -175.37405 D36 67.98726 D37 -172.36957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 estimate D2E/DX2 ! ! R2 R(1,6) 1.5173 estimate D2E/DX2 ! ! R3 R(1,39) 1.1141 estimate D2E/DX2 ! ! R4 R(1,40) 1.1148 estimate D2E/DX2 ! ! R5 R(2,3) 1.5347 estimate D2E/DX2 ! ! R6 R(2,37) 1.1163 estimate D2E/DX2 ! ! R7 R(2,38) 1.1166 estimate D2E/DX2 ! ! R8 R(3,4) 1.5403 estimate D2E/DX2 ! ! R9 R(3,35) 1.1145 estimate D2E/DX2 ! ! R10 R(3,36) 1.117 estimate D2E/DX2 ! ! R11 R(4,5) 1.5479 estimate D2E/DX2 ! ! R12 R(4,33) 1.1157 estimate D2E/DX2 ! ! R13 R(4,34) 1.1149 estimate D2E/DX2 ! ! R14 R(5,6) 1.5229 estimate D2E/DX2 ! ! R15 R(5,10) 1.5592 estimate D2E/DX2 ! ! R16 R(5,29) 1.5437 estimate D2E/DX2 ! ! R17 R(6,7) 1.7401 estimate D2E/DX2 ! ! R18 R(6,28) 1.8932 estimate D2E/DX2 ! ! R19 R(7,8) 1.5174 estimate D2E/DX2 ! ! R20 R(7,27) 1.1143 estimate D2E/DX2 ! ! R21 R(7,28) 1.9026 estimate D2E/DX2 ! ! R22 R(8,9) 1.5414 estimate D2E/DX2 ! ! R23 R(8,25) 1.114 estimate D2E/DX2 ! ! R24 R(8,26) 1.1153 estimate D2E/DX2 ! ! R25 R(9,10) 1.5483 estimate D2E/DX2 ! ! R26 R(9,18) 1.5437 estimate D2E/DX2 ! ! R27 R(9,24) 1.1151 estimate D2E/DX2 ! ! R28 R(10,11) 1.5456 estimate D2E/DX2 ! ! R29 R(10,23) 1.1166 estimate D2E/DX2 ! ! R30 R(11,12) 1.1146 estimate D2E/DX2 ! ! R31 R(11,13) 1.1141 estimate D2E/DX2 ! ! R32 R(11,14) 1.5344 estimate D2E/DX2 ! ! R33 R(14,15) 1.117 estimate D2E/DX2 ! ! R34 R(14,16) 1.1163 estimate D2E/DX2 ! ! R35 R(14,17) 1.5311 estimate D2E/DX2 ! ! R36 R(17,18) 1.5317 estimate D2E/DX2 ! ! R37 R(17,21) 1.1161 estimate D2E/DX2 ! ! R38 R(17,22) 1.1168 estimate D2E/DX2 ! ! R39 R(18,19) 1.1159 estimate D2E/DX2 ! ! R40 R(18,20) 1.1167 estimate D2E/DX2 ! ! R41 R(29,30) 1.1112 estimate D2E/DX2 ! ! R42 R(29,31) 1.1124 estimate D2E/DX2 ! ! R43 R(29,32) 1.1123 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.0476 estimate D2E/DX2 ! ! A2 A(2,1,39) 111.3784 estimate D2E/DX2 ! ! A3 A(2,1,40) 110.0706 estimate D2E/DX2 ! ! A4 A(6,1,39) 109.9408 estimate D2E/DX2 ! ! A5 A(6,1,40) 109.4857 estimate D2E/DX2 ! ! A6 A(39,1,40) 107.9085 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.9892 estimate D2E/DX2 ! ! A8 A(1,2,37) 109.1101 estimate D2E/DX2 ! ! A9 A(1,2,38) 110.0486 estimate D2E/DX2 ! ! A10 A(3,2,37) 108.9609 estimate D2E/DX2 ! ! A11 A(3,2,38) 110.4038 estimate D2E/DX2 ! ! A12 A(37,2,38) 107.2364 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.1304 estimate D2E/DX2 ! ! A14 A(2,3,35) 109.4261 estimate D2E/DX2 ! ! A15 A(2,3,36) 109.2366 estimate D2E/DX2 ! ! A16 A(4,3,35) 110.5964 estimate D2E/DX2 ! ! A17 A(4,3,36) 109.4106 estimate D2E/DX2 ! ! A18 A(35,3,36) 105.8381 estimate D2E/DX2 ! ! A19 A(3,4,5) 114.7882 estimate D2E/DX2 ! ! A20 A(3,4,33) 107.6192 estimate D2E/DX2 ! ! A21 A(3,4,34) 107.9737 estimate D2E/DX2 ! ! A22 A(5,4,33) 108.64 estimate D2E/DX2 ! ! A23 A(5,4,34) 110.1066 estimate D2E/DX2 ! ! A24 A(33,4,34) 107.4497 estimate D2E/DX2 ! ! A25 A(4,5,6) 105.6117 estimate D2E/DX2 ! ! A26 A(4,5,10) 112.3895 estimate D2E/DX2 ! ! A27 A(4,5,29) 109.8187 estimate D2E/DX2 ! ! A28 A(6,5,10) 107.9621 estimate D2E/DX2 ! ! A29 A(6,5,29) 108.2927 estimate D2E/DX2 ! ! A30 A(10,5,29) 112.4381 estimate D2E/DX2 ! ! A31 A(1,6,5) 121.044 estimate D2E/DX2 ! ! A32 A(1,6,7) 115.8451 estimate D2E/DX2 ! ! A33 A(1,6,28) 112.4844 estimate D2E/DX2 ! ! A34 A(5,6,7) 113.8315 estimate D2E/DX2 ! ! A35 A(5,6,28) 117.1167 estimate D2E/DX2 ! ! A36 A(6,7,8) 119.7723 estimate D2E/DX2 ! ! A37 A(6,7,27) 117.699 estimate D2E/DX2 ! ! A38 A(8,7,27) 121.6325 estimate D2E/DX2 ! ! A39 A(8,7,28) 104.5876 estimate D2E/DX2 ! ! A40 A(27,7,28) 109.7527 estimate D2E/DX2 ! ! A41 A(7,8,9) 116.2566 estimate D2E/DX2 ! ! A42 A(7,8,25) 103.9016 estimate D2E/DX2 ! ! A43 A(7,8,26) 109.5042 estimate D2E/DX2 ! ! A44 A(9,8,25) 109.5955 estimate D2E/DX2 ! ! A45 A(9,8,26) 110.2433 estimate D2E/DX2 ! ! A46 A(25,8,26) 106.7818 estimate D2E/DX2 ! ! A47 A(8,9,10) 114.5871 estimate D2E/DX2 ! ! A48 A(8,9,18) 108.1524 estimate D2E/DX2 ! ! A49 A(8,9,24) 108.2484 estimate D2E/DX2 ! ! A50 A(10,9,18) 112.1501 estimate D2E/DX2 ! ! A51 A(10,9,24) 107.386 estimate D2E/DX2 ! ! A52 A(18,9,24) 105.8977 estimate D2E/DX2 ! ! A53 A(5,10,9) 113.4956 estimate D2E/DX2 ! ! A54 A(5,10,11) 112.3227 estimate D2E/DX2 ! ! A55 A(5,10,23) 107.175 estimate D2E/DX2 ! ! A56 A(9,10,11) 110.22 estimate D2E/DX2 ! ! A57 A(9,10,23) 106.5501 estimate D2E/DX2 ! ! A58 A(11,10,23) 106.6231 estimate D2E/DX2 ! ! A59 A(10,11,12) 110.8132 estimate D2E/DX2 ! ! A60 A(10,11,13) 109.9157 estimate D2E/DX2 ! ! A61 A(10,11,14) 113.2218 estimate D2E/DX2 ! ! A62 A(12,11,13) 107.1883 estimate D2E/DX2 ! ! A63 A(12,11,14) 107.1544 estimate D2E/DX2 ! ! A64 A(13,11,14) 108.3189 estimate D2E/DX2 ! ! A65 A(11,14,15) 110.0929 estimate D2E/DX2 ! ! A66 A(11,14,16) 109.7313 estimate D2E/DX2 ! ! A67 A(11,14,17) 110.282 estimate D2E/DX2 ! ! A68 A(15,14,16) 107.0583 estimate D2E/DX2 ! ! A69 A(15,14,17) 109.7583 estimate D2E/DX2 ! ! A70 A(16,14,17) 109.862 estimate D2E/DX2 ! ! A71 A(14,17,18) 109.3316 estimate D2E/DX2 ! ! A72 A(14,17,21) 110.0787 estimate D2E/DX2 ! ! A73 A(14,17,22) 110.0277 estimate D2E/DX2 ! ! A74 A(18,17,21) 109.9937 estimate D2E/DX2 ! ! A75 A(18,17,22) 110.1405 estimate D2E/DX2 ! ! A76 A(21,17,22) 107.2478 estimate D2E/DX2 ! ! A77 A(9,18,17) 112.2939 estimate D2E/DX2 ! ! A78 A(9,18,19) 109.6861 estimate D2E/DX2 ! ! A79 A(9,18,20) 109.9039 estimate D2E/DX2 ! ! A80 A(17,18,19) 108.5339 estimate D2E/DX2 ! ! A81 A(17,18,20) 109.2319 estimate D2E/DX2 ! ! A82 A(19,18,20) 107.0417 estimate D2E/DX2 ! ! A83 A(5,29,30) 112.5718 estimate D2E/DX2 ! ! A84 A(5,29,31) 112.1903 estimate D2E/DX2 ! ! A85 A(5,29,32) 112.0529 estimate D2E/DX2 ! ! A86 A(30,29,31) 104.9395 estimate D2E/DX2 ! ! A87 A(30,29,32) 106.3169 estimate D2E/DX2 ! ! A88 A(31,29,32) 108.3272 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -52.8602 estimate D2E/DX2 ! ! D2 D(6,1,2,37) 67.2216 estimate D2E/DX2 ! ! D3 D(6,1,2,38) -175.3741 estimate D2E/DX2 ! ! D4 D(39,1,2,3) 67.9873 estimate D2E/DX2 ! ! D5 D(39,1,2,37) -171.9309 estimate D2E/DX2 ! ! D6 D(39,1,2,38) -54.5266 estimate D2E/DX2 ! ! D7 D(40,1,2,3) -172.3696 estimate D2E/DX2 ! ! D8 D(40,1,2,37) -52.2877 estimate D2E/DX2 ! ! D9 D(40,1,2,38) 65.1166 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 54.9687 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -160.388 estimate D2E/DX2 ! ! D12 D(2,1,6,28) -90.6092 estimate D2E/DX2 ! ! D13 D(39,1,6,5) -66.7706 estimate D2E/DX2 ! ! D14 D(39,1,6,7) 77.8727 estimate D2E/DX2 ! ! D15 D(39,1,6,28) 147.6515 estimate D2E/DX2 ! ! D16 D(40,1,6,5) 174.8469 estimate D2E/DX2 ! ! D17 D(40,1,6,7) -40.5098 estimate D2E/DX2 ! ! D18 D(40,1,6,28) 29.269 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 55.855 estimate D2E/DX2 ! ! D20 D(1,2,3,35) -67.2453 estimate D2E/DX2 ! ! D21 D(1,2,3,36) 177.3142 estimate D2E/DX2 ! ! D22 D(37,2,3,4) -64.3157 estimate D2E/DX2 ! ! D23 D(37,2,3,35) 172.5841 estimate D2E/DX2 ! ! D24 D(37,2,3,36) 57.1436 estimate D2E/DX2 ! ! D25 D(38,2,3,4) 178.1626 estimate D2E/DX2 ! ! D26 D(38,2,3,35) 55.0624 estimate D2E/DX2 ! ! D27 D(38,2,3,36) -60.3781 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -54.8887 estimate D2E/DX2 ! ! D29 D(2,3,4,33) 66.1792 estimate D2E/DX2 ! ! D30 D(2,3,4,34) -178.1119 estimate D2E/DX2 ! ! D31 D(35,3,4,5) 67.5495 estimate D2E/DX2 ! ! D32 D(35,3,4,33) -171.3827 estimate D2E/DX2 ! ! D33 D(35,3,4,34) -55.6738 estimate D2E/DX2 ! ! D34 D(36,3,4,5) -176.248 estimate D2E/DX2 ! ! D35 D(36,3,4,33) -55.1802 estimate D2E/DX2 ! ! D36 D(36,3,4,34) 60.5288 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 48.2194 estimate D2E/DX2 ! ! D38 D(3,4,5,10) 165.6979 estimate D2E/DX2 ! ! D39 D(3,4,5,29) -68.3394 estimate D2E/DX2 ! ! D40 D(33,4,5,6) -72.2875 estimate D2E/DX2 ! ! D41 D(33,4,5,10) 45.1911 estimate D2E/DX2 ! ! D42 D(33,4,5,29) 171.1538 estimate D2E/DX2 ! ! D43 D(34,4,5,6) 170.2937 estimate D2E/DX2 ! ! D44 D(34,4,5,10) -72.2278 estimate D2E/DX2 ! ! D45 D(34,4,5,29) 53.7349 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -51.1069 estimate D2E/DX2 ! ! D47 D(4,5,6,7) 163.5963 estimate D2E/DX2 ! ! D48 D(4,5,6,28) 92.9616 estimate D2E/DX2 ! ! D49 D(10,5,6,1) -171.5273 estimate D2E/DX2 ! ! D50 D(10,5,6,7) 43.1759 estimate D2E/DX2 ! ! D51 D(10,5,6,28) -27.4588 estimate D2E/DX2 ! ! D52 D(29,5,6,1) 66.483 estimate D2E/DX2 ! ! D53 D(29,5,6,7) -78.8138 estimate D2E/DX2 ! ! D54 D(29,5,6,28) -149.4485 estimate D2E/DX2 ! ! D55 D(4,5,10,9) 177.8221 estimate D2E/DX2 ! ! D56 D(4,5,10,11) 51.9559 estimate D2E/DX2 ! ! D57 D(4,5,10,23) -64.8254 estimate D2E/DX2 ! ! D58 D(6,5,10,9) -66.1046 estimate D2E/DX2 ! ! D59 D(6,5,10,11) 168.0292 estimate D2E/DX2 ! ! D60 D(6,5,10,23) 51.2479 estimate D2E/DX2 ! ! D61 D(29,5,10,9) 53.2921 estimate D2E/DX2 ! ! D62 D(29,5,10,11) -72.5741 estimate D2E/DX2 ! ! D63 D(29,5,10,23) 170.6445 estimate D2E/DX2 ! ! D64 D(4,5,29,30) 51.2292 estimate D2E/DX2 ! ! D65 D(4,5,29,31) 169.3331 estimate D2E/DX2 ! ! D66 D(4,5,29,32) -68.5505 estimate D2E/DX2 ! ! D67 D(6,5,29,30) -63.632 estimate D2E/DX2 ! ! D68 D(6,5,29,31) 54.4719 estimate D2E/DX2 ! ! D69 D(6,5,29,32) 176.5883 estimate D2E/DX2 ! ! D70 D(10,5,29,30) 177.1642 estimate D2E/DX2 ! ! D71 D(10,5,29,31) -64.7319 estimate D2E/DX2 ! ! D72 D(10,5,29,32) 57.3846 estimate D2E/DX2 ! ! D73 D(1,6,7,8) -165.0529 estimate D2E/DX2 ! ! D74 D(1,6,7,27) 4.2914 estimate D2E/DX2 ! ! D75 D(5,6,7,8) -17.8725 estimate D2E/DX2 ! ! D76 D(5,6,7,27) 151.4718 estimate D2E/DX2 ! ! D77 D(6,7,8,9) 8.8635 estimate D2E/DX2 ! ! D78 D(6,7,8,25) -111.6231 estimate D2E/DX2 ! ! D79 D(6,7,8,26) 134.5977 estimate D2E/DX2 ! ! D80 D(27,7,8,9) -160.0503 estimate D2E/DX2 ! ! D81 D(27,7,8,25) 79.463 estimate D2E/DX2 ! ! D82 D(27,7,8,26) -34.3162 estimate D2E/DX2 ! ! D83 D(28,7,8,9) 75.167 estimate D2E/DX2 ! ! D84 D(28,7,8,25) -45.3197 estimate D2E/DX2 ! ! D85 D(28,7,8,26) -159.0989 estimate D2E/DX2 ! ! D86 D(7,8,9,10) -28.133 estimate D2E/DX2 ! ! D87 D(7,8,9,18) -154.0323 estimate D2E/DX2 ! ! D88 D(7,8,9,24) 91.6601 estimate D2E/DX2 ! ! D89 D(25,8,9,10) 89.2524 estimate D2E/DX2 ! ! D90 D(25,8,9,18) -36.6469 estimate D2E/DX2 ! ! D91 D(25,8,9,24) -150.9544 estimate D2E/DX2 ! ! D92 D(26,8,9,10) -153.4932 estimate D2E/DX2 ! ! D93 D(26,8,9,18) 80.6075 estimate D2E/DX2 ! ! D94 D(26,8,9,24) -33.7001 estimate D2E/DX2 ! ! D95 D(8,9,10,5) 58.9959 estimate D2E/DX2 ! ! D96 D(8,9,10,11) -174.0283 estimate D2E/DX2 ! ! D97 D(8,9,10,23) -58.7199 estimate D2E/DX2 ! ! D98 D(18,9,10,5) -177.2126 estimate D2E/DX2 ! ! D99 D(18,9,10,11) -50.2368 estimate D2E/DX2 ! ! D100 D(18,9,10,23) 65.0716 estimate D2E/DX2 ! ! D101 D(24,9,10,5) -61.2767 estimate D2E/DX2 ! ! D102 D(24,9,10,11) 65.6991 estimate D2E/DX2 ! ! D103 D(24,9,10,23) -178.9925 estimate D2E/DX2 ! ! D104 D(8,9,18,17) -178.1525 estimate D2E/DX2 ! ! D105 D(8,9,18,19) 61.0796 estimate D2E/DX2 ! ! D106 D(8,9,18,20) -56.3447 estimate D2E/DX2 ! ! D107 D(10,9,18,17) 54.5305 estimate D2E/DX2 ! ! D108 D(10,9,18,19) -66.2374 estimate D2E/DX2 ! ! D109 D(10,9,18,20) 176.3383 estimate D2E/DX2 ! ! D110 D(24,9,18,17) -62.3022 estimate D2E/DX2 ! ! D111 D(24,9,18,19) 176.9299 estimate D2E/DX2 ! ! D112 D(24,9,18,20) 59.5056 estimate D2E/DX2 ! ! D113 D(5,10,11,12) -59.3627 estimate D2E/DX2 ! ! D114 D(5,10,11,13) 58.93 estimate D2E/DX2 ! ! D115 D(5,10,11,14) -179.7903 estimate D2E/DX2 ! ! D116 D(9,10,11,12) 173.0109 estimate D2E/DX2 ! ! D117 D(9,10,11,13) -68.6964 estimate D2E/DX2 ! ! D118 D(9,10,11,14) 52.5833 estimate D2E/DX2 ! ! D119 D(23,10,11,12) 57.7485 estimate D2E/DX2 ! ! D120 D(23,10,11,13) 176.0411 estimate D2E/DX2 ! ! D121 D(23,10,11,14) -62.6791 estimate D2E/DX2 ! ! D122 D(10,11,14,15) -178.7764 estimate D2E/DX2 ! ! D123 D(10,11,14,16) 63.6399 estimate D2E/DX2 ! ! D124 D(10,11,14,17) -57.5151 estimate D2E/DX2 ! ! D125 D(12,11,14,15) 58.7381 estimate D2E/DX2 ! ! D126 D(12,11,14,16) -58.8456 estimate D2E/DX2 ! ! D127 D(12,11,14,17) 179.9993 estimate D2E/DX2 ! ! D128 D(13,11,14,15) -56.6014 estimate D2E/DX2 ! ! D129 D(13,11,14,16) -174.1851 estimate D2E/DX2 ! ! D130 D(13,11,14,17) 64.6599 estimate D2E/DX2 ! ! D131 D(11,14,17,18) 58.5468 estimate D2E/DX2 ! ! D132 D(11,14,17,21) -62.3856 estimate D2E/DX2 ! ! D133 D(11,14,17,22) 179.6286 estimate D2E/DX2 ! ! D134 D(15,14,17,18) -179.9929 estimate D2E/DX2 ! ! D135 D(15,14,17,21) 59.0747 estimate D2E/DX2 ! ! D136 D(15,14,17,22) -58.9111 estimate D2E/DX2 ! ! D137 D(16,14,17,18) -62.5303 estimate D2E/DX2 ! ! D138 D(16,14,17,21) 176.5373 estimate D2E/DX2 ! ! D139 D(16,14,17,22) 58.5515 estimate D2E/DX2 ! ! D140 D(14,17,18,9) -57.9412 estimate D2E/DX2 ! ! D141 D(14,17,18,19) 63.4886 estimate D2E/DX2 ! ! D142 D(14,17,18,20) 179.8687 estimate D2E/DX2 ! ! D143 D(21,17,18,9) 63.0429 estimate D2E/DX2 ! ! D144 D(21,17,18,19) -175.5273 estimate D2E/DX2 ! ! D145 D(21,17,18,20) -59.1472 estimate D2E/DX2 ! ! D146 D(22,17,18,9) -178.9544 estimate D2E/DX2 ! ! D147 D(22,17,18,19) -57.5247 estimate D2E/DX2 ! ! D148 D(22,17,18,20) 58.8555 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= 240 maximum allowed number of steps= 240. 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 1.532421 3 6 0 1.432876 0.000000 2.082142 4 6 0 2.261515 1.180898 1.542249 5 6 0 2.313598 1.285197 -0.001271 6 6 0 0.871020 1.150035 -0.470072 7 6 0 0.611537 1.678021 -2.107659 8 6 0 1.636574 2.569956 -2.783126 9 6 0 2.962286 2.780311 -2.025410 10 6 0 2.849045 2.667259 -0.485417 11 6 0 4.194144 3.040858 0.178006 12 1 0 4.090012 3.085235 1.286827 13 1 0 4.958676 2.263227 -0.050015 14 6 0 4.737732 4.400636 -0.280298 15 1 0 5.718479 4.607746 0.212627 16 1 0 4.036723 5.211334 0.031796 17 6 0 4.909139 4.418263 -1.801637 18 6 0 3.559311 4.133542 -2.467322 19 1 0 2.854365 4.958421 -2.206864 20 1 0 3.685734 4.149155 -3.576737 21 1 0 5.657186 3.650230 -2.111877 22 1 0 5.298468 5.411799 -2.131190 23 1 0 2.108909 3.438777 -0.163435 24 1 0 3.685505 2.002095 -2.364367 25 1 0 1.110685 3.545734 -2.893932 26 1 0 1.836650 2.193136 -3.813602 27 1 0 -0.215090 1.199342 -2.681357 28 35 0 -0.111232 2.750319 -0.712064 29 6 0 3.123305 0.104536 -0.578588 30 1 0 2.775545 -0.878889 -0.195598 31 1 0 3.028874 0.031256 -1.684500 32 1 0 4.203696 0.174836 -0.323714 33 1 0 1.815920 2.119683 1.948255 34 1 0 3.293335 1.094586 1.955584 35 1 0 1.924590 -0.969285 1.835346 36 1 0 1.399127 0.049420 3.197565 37 1 0 -0.528709 0.912736 1.897890 38 1 0 -0.563796 -0.884512 1.915203 39 1 0 0.388859 -0.961844 -0.406132 40 1 0 -1.037845 0.139039 -0.382581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532421 0.000000 3 C 2.527539 1.534708 0.000000 4 C 2.981191 2.551287 1.540340 0.000000 5 C 2.646596 3.058869 2.601540 1.547916 0.000000 6 C 1.517309 2.468043 2.855181 2.446193 1.522851 7 C 2.762600 4.054617 4.587460 4.036259 2.736457 8 C 4.126602 5.282708 5.506088 4.585728 3.138103 9 C 4.539554 5.400317 5.190492 3.972076 2.598711 10 C 3.932806 4.393518 3.963858 2.581838 1.559230 11 C 5.183565 5.354634 4.527378 3.009263 2.578941 12 H 5.282310 5.129054 4.148683 2.652384 2.838129 13 H 5.450978 5.675806 4.701016 3.313822 2.820524 14 C 6.472270 6.715479 5.989056 4.451971 3.957303 15 H 7.346940 7.461513 6.564510 5.045966 4.762173 16 H 6.591976 6.760549 6.175917 4.655883 4.287751 17 C 6.845918 7.398422 6.832949 5.354626 4.449074 18 C 5.986864 6.764083 6.504270 5.145779 3.968158 19 H 6.132176 6.834881 6.708364 5.355091 4.318523 20 H 6.602512 7.543449 7.369788 6.086293 4.782151 21 H 7.056058 7.655641 6.982748 5.566041 4.607344 22 H 7.867865 8.413286 7.872899 6.373206 5.520403 23 H 4.037251 4.375913 4.162310 2.833842 2.169355 24 H 4.814723 5.725058 5.371607 4.238368 2.824942 25 H 4.709638 5.779140 6.118607 5.157185 3.863226 26 H 4.767252 6.063258 6.303386 5.467200 3.947873 27 H 2.945227 4.386412 5.181230 4.896199 3.685716 28 Br 2.843179 3.551668 4.213801 3.629730 2.920893 29 C 3.178164 3.771249 3.154039 2.529661 1.543658 30 H 2.917937 3.385579 2.786271 2.743549 2.221357 31 H 3.465919 4.418556 4.090939 3.510331 2.217487 32 H 4.219766 4.598573 3.673712 2.875074 2.215704 33 H 3.403868 2.821974 2.158172 1.115667 2.178234 34 H 3.983526 3.496175 2.162277 1.114876 2.196702 35 H 2.830557 2.176080 1.114542 2.196068 2.933799 36 H 3.490619 2.175477 1.117027 2.182665 3.549078 37 H 2.171315 1.116328 2.171371 2.825551 3.438640 38 H 2.183627 1.116579 2.190190 3.519573 4.081655 39 H 1.114136 2.198714 2.864721 3.448822 2.986256 40 H 1.114819 2.182587 3.492657 3.959320 3.562477 6 7 8 9 10 6 C 0.000000 7 C 1.740056 0.000000 8 C 2.820012 1.517401 0.000000 9 C 3.074128 2.597658 1.541394 0.000000 10 C 2.492947 2.935423 2.599812 1.548284 0.000000 11 C 3.877933 4.462809 3.940966 2.537794 1.545638 12 H 4.146516 5.059899 4.780103 3.512215 2.203531 13 H 4.257296 4.844996 4.312812 2.855720 2.191656 14 C 5.055085 5.270424 4.385513 2.970367 2.571732 15 H 5.993304 6.328339 5.457937 3.993110 3.533610 16 H 5.173751 5.365955 4.545479 3.361010 2.854892 17 C 5.362908 5.106071 3.884487 2.554056 3.007064 18 C 4.485223 3.853351 2.498290 1.543684 2.565621 19 H 4.631836 3.975065 2.742235 2.188318 2.865804 20 H 5.154483 4.208964 2.706057 2.191741 3.528785 21 H 5.643924 5.417398 4.216976 2.833147 3.390761 22 H 6.365865 5.992410 4.680872 3.520464 4.029980 23 H 2.620063 3.020330 2.800131 2.151460 1.116564 24 H 3.497954 3.101645 2.167013 1.115149 2.161611 25 H 3.416418 2.087037 1.113992 2.183719 3.097509 26 H 3.633138 2.162518 1.115304 2.193048 3.510919 27 H 2.464112 1.114260 2.305992 3.609078 4.045474 28 Br 1.893222 1.902605 2.716000 3.342497 2.970103 29 C 2.485484 3.335101 3.626108 3.046144 2.579040 30 H 2.796262 3.857033 4.459495 4.095464 3.558731 31 H 2.717137 2.955405 3.096850 2.770913 2.901491 32 H 3.475509 4.283181 4.286657 3.350428 2.841373 33 H 2.771526 4.253945 4.756141 4.188149 2.699990 34 H 3.428482 4.903304 5.232299 4.335848 2.937547 35 H 3.304010 4.927437 5.825759 5.481033 4.411917 36 H 3.865464 5.605180 6.494471 6.097598 4.745493 37 H 2.760941 4.234412 5.417263 5.573792 4.490849 38 H 3.447842 4.912372 6.232918 6.433709 5.479556 39 H 2.167164 3.148598 4.436272 4.821650 4.385110 40 H 2.161836 2.839863 4.338720 5.067173 4.637929 11 12 13 14 15 11 C 0.000000 12 H 1.114584 0.000000 13 H 1.114097 1.793717 0.000000 14 C 1.534447 2.146090 2.161103 0.000000 15 H 2.186306 2.474640 2.478518 1.117020 0.000000 16 H 2.181084 2.469461 3.089988 1.116265 1.795918 17 C 2.515442 3.462159 2.777556 1.531066 2.179036 18 C 2.931677 3.933729 3.361499 2.498617 3.474047 19 H 3.340608 4.152292 4.042795 2.751337 3.765642 20 H 3.947771 4.994959 4.197008 3.469359 4.324539 21 H 2.784850 3.785028 2.581273 2.182472 2.514739 22 H 3.489022 4.307679 3.789493 2.182355 2.513243 23 H 2.150145 2.480528 3.084794 2.801703 3.812729 24 H 2.793099 3.829887 2.654314 3.347167 4.190859 25 H 4.381714 5.154337 4.953759 4.551639 5.657769 26 H 4.712679 5.646933 4.890455 5.076768 6.091753 27 H 5.568526 6.151177 5.901158 6.367403 7.429643 28 Br 4.406008 4.664567 5.136102 5.140275 6.187941 29 C 3.215760 3.646760 2.882346 4.599111 5.257361 30 H 4.185262 4.431669 3.828857 5.633004 6.239445 31 H 3.726190 4.391081 3.373036 4.897292 5.637138 32 H 2.909622 3.328241 2.237472 4.259632 4.715180 33 H 3.104561 2.557592 3.727010 4.325065 4.942957 34 H 2.785537 2.246022 2.856836 4.244458 4.611021 35 H 4.896826 4.629154 4.817614 6.420730 6.937585 36 H 5.087098 4.484190 5.302651 6.494221 6.953056 37 H 5.458227 5.140597 5.977420 6.681718 7.451212 38 H 6.408149 6.149120 6.653423 7.801232 8.516492 39 H 5.553650 5.739642 5.604563 6.905413 7.733566 40 H 6.009036 6.145072 6.370324 7.178367 8.122285 16 17 18 19 20 16 H 0.000000 17 C 2.179805 0.000000 18 C 2.763178 1.531743 0.000000 19 H 2.544315 2.162886 1.115891 0.000000 20 H 3.777953 2.172583 1.116704 1.795170 0.000000 21 H 3.107778 1.116108 2.181974 3.094542 2.506265 22 H 2.512109 1.116824 2.184397 2.486949 2.506948 23 H 2.626127 3.388863 2.809673 2.653418 3.826441 24 H 4.020469 2.766191 2.137660 3.074973 2.465706 25 H 4.460472 4.047551 2.554072 2.346948 2.731523 26 H 5.360684 4.294110 2.923218 3.356210 2.702078 27 H 6.444781 6.114989 4.785546 4.876205 4.971874 28 Br 4.880109 5.401235 4.297339 3.988096 4.957826 29 C 5.223628 4.826312 4.471052 5.126774 5.065981 30 H 6.223592 5.932234 5.558731 6.174592 6.127134 31 H 5.549293 4.774406 4.209861 4.957850 4.579205 32 H 5.051790 4.548470 4.547707 5.315039 5.161943 33 H 4.261818 5.377097 5.156778 5.138270 6.175799 34 H 4.604477 5.270139 5.372904 5.696305 6.331741 35 H 6.775984 7.152682 6.871980 7.234753 7.654457 36 H 6.604875 7.509927 7.310089 7.444721 8.241818 37 H 6.542433 7.452880 6.792686 6.682946 7.629382 38 H 7.865834 8.478640 7.835011 7.925599 8.576579 39 H 7.183789 7.164211 6.345331 6.661148 6.858894 40 H 7.186872 7.462713 6.437083 6.457844 6.971073 21 22 23 24 25 21 H 0.000000 22 H 1.797826 0.000000 23 H 4.053567 4.235347 0.000000 24 H 2.582175 3.779167 3.064933 0.000000 25 H 4.614456 4.647741 2.909211 3.048435 0.000000 26 H 4.428937 5.017418 3.866454 2.356914 1.789507 27 H 6.388645 6.960374 4.093406 3.994939 2.703409 28 Br 6.003663 6.193726 2.388304 4.207750 2.624179 29 C 4.619899 5.942133 3.509774 2.665672 4.610130 30 H 5.699903 7.048717 4.368945 3.719093 5.443350 31 H 4.493067 5.856692 3.843329 2.185770 4.182551 32 H 4.169955 5.647236 3.881641 2.787770 5.247446 33 H 5.795047 6.293491 2.507007 4.701902 5.096837 34 H 5.353816 6.273803 3.374661 4.431631 5.855758 35 H 7.131112 8.236182 4.843564 5.437602 6.588923 36 H 7.699810 8.506210 4.825749 6.322622 7.029492 37 H 7.863676 8.392320 4.193682 6.092055 5.708051 38 H 8.688030 9.506995 5.491349 6.686088 6.749722 39 H 7.206668 8.228208 4.731061 4.846390 5.198888 40 H 7.755150 8.426653 4.564904 5.450549 4.746434 26 27 28 29 30 26 H 0.000000 27 H 2.545436 0.000000 28 Br 3.704623 2.508871 0.000000 29 C 4.059932 4.094524 4.180935 0.000000 30 H 4.838266 4.409302 4.665981 1.111190 0.000000 31 H 3.260092 3.589074 4.266053 1.112353 1.763340 32 H 4.675015 5.112120 5.040094 1.112271 1.779429 33 H 5.762362 5.138612 3.344983 3.486403 3.808992 34 H 6.050806 5.815604 4.631294 2.726011 2.964843 35 H 6.474508 5.448099 4.946648 2.901222 2.203867 36 H 7.344618 6.204010 4.986105 4.151525 3.777544 37 H 6.313120 4.598913 3.219140 4.485904 4.302407 38 H 6.932046 5.058894 4.507698 4.559816 3.950533 39 H 4.864242 3.195642 3.758170 2.940086 2.397389 40 H 4.924829 2.661867 2.790332 4.165906 3.951339 31 32 33 34 35 31 H 0.000000 32 H 1.803486 0.000000 33 H 4.362304 3.826977 0.000000 34 H 3.801424 2.621049 1.798231 0.000000 35 H 3.822283 3.341389 3.092941 2.479412 0.000000 36 H 5.146938 4.503415 2.453668 2.494577 1.780312 37 H 5.125127 5.279743 2.637526 3.826802 3.092667 38 H 5.167569 5.372518 3.832666 4.335426 2.491110 39 H 3.096797 3.981434 4.132245 4.271134 2.717122 40 H 4.271394 5.241994 4.183266 5.013901 3.863108 36 37 38 39 40 36 H 0.000000 37 H 2.480125 0.000000 38 H 2.523836 1.797674 0.000000 39 H 3.876845 3.108778 2.510404 0.000000 40 H 4.331779 2.461377 2.559724 1.802216 0.000000 Stoichiometry C15H24Br(1+) Framework group C1[X(C15H24Br)] Deg. of freedom 114 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 -2.766073 -0.022661 0.730108 2 6 0 -3.344195 0.974819 -0.279408 3 6 0 -2.528239 2.274526 -0.296936 4 6 0 -1.036516 2.019342 -0.583800 5 6 0 -0.355517 1.009266 0.371202 6 6 0 -1.288618 -0.192817 0.429441 7 6 0 -0.544850 -1.629825 1.069448 8 6 0 0.967917 -1.734421 1.125122 9 6 0 1.752891 -0.449653 0.794845 10 6 0 1.024384 0.521252 -0.166303 11 6 0 1.955023 1.695393 -0.546171 12 1 0 1.488503 2.331842 -1.333310 13 1 0 2.128588 2.344834 0.342262 14 6 0 3.317851 1.238013 -1.082858 15 1 0 3.954436 2.124897 -1.319351 16 1 0 3.177431 0.672495 -2.034971 17 6 0 4.024601 0.353724 -0.051984 18 6 0 3.143839 -0.858750 0.264879 19 1 0 3.028449 -1.465852 -0.664273 20 1 0 3.661872 -1.503715 1.015005 21 1 0 4.223069 0.935167 0.879806 22 1 0 5.012755 0.017833 -0.449507 23 1 0 0.829190 -0.048671 -1.106410 24 1 0 1.938458 0.100644 1.746841 25 1 0 1.209439 -2.522788 0.376041 26 1 0 1.277400 -2.130559 2.120711 27 1 0 -1.201005 -2.364848 1.589811 28 35 0 -0.955337 -1.603721 -0.788164 29 6 0 -0.255533 1.614092 1.787913 30 1 0 -1.228197 2.008252 2.153022 31 1 0 0.051038 0.859989 2.545985 32 1 0 0.461365 2.463478 1.829734 33 1 0 -0.954433 1.634205 -1.627661 34 1 0 -0.506425 2.999421 -0.546407 35 1 0 -2.655431 2.805194 0.674876 36 1 0 -2.944011 2.959622 -1.075091 37 1 0 -3.321536 0.518554 -1.297983 38 1 0 -4.412754 1.189272 -0.036631 39 1 0 -2.902224 0.333856 1.776844 40 1 0 -3.280982 -1.006705 0.633420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6423874 0.3755573 0.2929159 Standard basis: 6-31G(d) (6D, 7F) There are 303 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 599 primitive gaussians, 303 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1699.3707480984 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 303 RedAO= T EigKep= 6.91D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -3157.44349691 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0070 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.14807 -62.10870 -56.62698 -56.62541 -56.62291 Alpha occ. eigenvalues -- -10.44568 -10.44296 -10.36127 -10.35342 -10.35305 Alpha occ. eigenvalues -- -10.32831 -10.32799 -10.32319 -10.32143 -10.32028 Alpha occ. eigenvalues -- -10.31217 -10.30040 -10.29947 -10.28706 -10.28558 Alpha occ. eigenvalues -- -8.81888 -6.76945 -6.76462 -6.75584 -2.88707 Alpha occ. eigenvalues -- -2.88669 -2.87938 -2.87552 -2.87417 -1.10453 Alpha occ. eigenvalues -- -0.98810 -0.96716 -0.91898 -0.90966 -0.87976 Alpha occ. eigenvalues -- -0.85039 -0.84855 -0.81840 -0.77507 -0.76315 Alpha occ. eigenvalues -- -0.74706 -0.71533 -0.69451 -0.67435 -0.67118 Alpha occ. eigenvalues -- -0.64678 -0.63041 -0.61121 -0.59460 -0.58478 Alpha occ. eigenvalues -- -0.57430 -0.57208 -0.56797 -0.55507 -0.54327 Alpha occ. eigenvalues -- -0.54160 -0.53302 -0.51892 -0.51575 -0.50865 Alpha occ. eigenvalues -- -0.49768 -0.49594 -0.48943 -0.48408 -0.48059 Alpha occ. eigenvalues -- -0.47782 -0.45603 -0.45088 -0.44862 -0.44219 Alpha occ. eigenvalues -- -0.43509 -0.42805 -0.41383 -0.40735 Alpha virt. eigenvalues -- -0.21978 -0.15388 -0.10061 -0.06352 -0.04024 Alpha virt. eigenvalues -- -0.03941 -0.02507 -0.02217 -0.01617 -0.00148 Alpha virt. eigenvalues -- 0.00155 0.00798 0.01698 0.01786 0.02028 Alpha virt. eigenvalues -- 0.02924 0.03401 0.03960 0.04560 0.04752 Alpha virt. eigenvalues -- 0.04846 0.05452 0.05583 0.06368 0.06404 Alpha virt. eigenvalues -- 0.07676 0.08235 0.09075 0.09432 0.09826 Alpha virt. eigenvalues -- 0.10542 0.11686 0.12126 0.12618 0.13497 Alpha virt. eigenvalues -- 0.14058 0.14560 0.15172 0.16117 0.17139 Alpha virt. eigenvalues -- 0.17446 0.18614 0.19502 0.22049 0.23728 Alpha virt. eigenvalues -- 0.25890 0.27544 0.29111 0.32055 0.34178 Alpha virt. eigenvalues -- 0.35092 0.36521 0.37738 0.38567 0.40294 Alpha virt. eigenvalues -- 0.40707 0.41708 0.42915 0.44365 0.45306 Alpha virt. eigenvalues -- 0.46643 0.47152 0.47592 0.48810 0.50703 Alpha virt. eigenvalues -- 0.51440 0.51961 0.52950 0.53881 0.54366 Alpha virt. eigenvalues -- 0.56199 0.56912 0.57513 0.58964 0.59790 Alpha virt. eigenvalues -- 0.60594 0.61539 0.63425 0.64833 0.66300 Alpha virt. eigenvalues -- 0.67129 0.67562 0.68375 0.68903 0.69999 Alpha virt. eigenvalues -- 0.70761 0.71581 0.72193 0.72944 0.73142 Alpha virt. eigenvalues -- 0.74700 0.75620 0.75699 0.76690 0.77035 Alpha virt. eigenvalues -- 0.78059 0.78964 0.79315 0.79808 0.80078 Alpha virt. eigenvalues -- 0.80896 0.81137 0.82495 0.83063 0.83641 Alpha virt. eigenvalues -- 0.84578 0.84656 0.85850 0.86525 0.87267 Alpha virt. eigenvalues -- 0.88719 0.90900 0.91064 0.91950 0.97559 Alpha virt. eigenvalues -- 1.01477 1.01998 1.03067 1.06854 1.07650 Alpha virt. eigenvalues -- 1.09479 1.11734 1.13954 1.16261 1.19946 Alpha virt. eigenvalues -- 1.23967 1.24790 1.28663 1.30143 1.31614 Alpha virt. eigenvalues -- 1.34573 1.36522 1.40826 1.43143 1.46287 Alpha virt. eigenvalues -- 1.48370 1.51121 1.51436 1.52800 1.54820 Alpha virt. eigenvalues -- 1.55540 1.57973 1.60578 1.62588 1.62983 Alpha virt. eigenvalues -- 1.64100 1.66128 1.68834 1.69536 1.72069 Alpha virt. eigenvalues -- 1.73552 1.74224 1.76570 1.77212 1.78161 Alpha virt. eigenvalues -- 1.78710 1.79545 1.81537 1.82790 1.83524 Alpha virt. eigenvalues -- 1.85010 1.86132 1.86549 1.88789 1.89956 Alpha virt. eigenvalues -- 1.90782 1.91424 1.92177 1.92611 1.95551 Alpha virt. eigenvalues -- 1.97830 1.99137 2.00113 2.00690 2.02065 Alpha virt. eigenvalues -- 2.02493 2.06313 2.07001 2.11739 2.12904 Alpha virt. eigenvalues -- 2.14093 2.15373 2.17349 2.19382 2.21731 Alpha virt. eigenvalues -- 2.23332 2.24236 2.25142 2.26072 2.26574 Alpha virt. eigenvalues -- 2.28683 2.29651 2.30899 2.32250 2.36389 Alpha virt. eigenvalues -- 2.37465 2.40548 2.43581 2.47095 2.48625 Alpha virt. eigenvalues -- 2.49877 2.52830 2.53719 2.58311 2.60472 Alpha virt. eigenvalues -- 2.63252 2.65151 2.67906 2.73742 2.73848 Alpha virt. eigenvalues -- 2.76113 2.79696 3.91878 4.03274 4.04796 Alpha virt. eigenvalues -- 4.10733 4.11438 4.15987 4.21578 4.27210 Alpha virt. eigenvalues -- 4.32207 4.42265 4.43313 4.44996 4.47718 Alpha virt. eigenvalues -- 4.58218 4.65018 8.55688 76.00047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118440 0.347329 -0.044756 -0.018154 -0.035094 0.343639 2 C 0.347329 5.048062 0.367152 -0.042178 -0.016175 -0.040662 3 C -0.044756 0.367152 5.047339 0.352614 -0.026695 -0.018363 4 C -0.018154 -0.042178 0.352614 5.122462 0.370387 -0.056172 5 C -0.035094 -0.016175 -0.026695 0.370387 4.934479 0.323450 6 C 0.343639 -0.040662 -0.018363 -0.056172 0.323450 5.275069 7 C -0.030133 0.003648 0.000082 0.004444 -0.020711 0.228757 8 C 0.001434 -0.000072 -0.000002 -0.000023 -0.006464 -0.021230 9 C -0.000137 -0.000002 -0.000095 0.004286 -0.031221 -0.011004 10 C 0.004227 -0.000050 0.003776 -0.047455 0.350021 -0.041503 11 C -0.000095 -0.000005 0.000415 -0.006121 -0.037469 0.004942 12 H -0.000002 -0.000003 0.000128 0.005148 -0.008319 0.000027 13 H 0.000002 -0.000000 -0.000037 -0.001433 -0.005359 0.000090 14 C 0.000001 0.000000 -0.000004 0.000164 0.003695 -0.000110 15 H -0.000000 0.000000 -0.000000 -0.000001 -0.000089 0.000002 16 H 0.000000 -0.000000 -0.000000 -0.000026 -0.000007 0.000005 17 C 0.000000 -0.000000 0.000000 0.000010 -0.000053 -0.000011 18 C 0.000002 0.000000 0.000001 -0.000089 0.003618 0.000382 19 H -0.000000 0.000000 -0.000000 -0.000001 -0.000059 0.000021 20 H -0.000000 -0.000000 -0.000000 0.000001 -0.000099 -0.000018 21 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000030 0.000001 22 H 0.000000 0.000000 -0.000000 -0.000000 0.000007 0.000000 23 H 0.000113 -0.000041 -0.000050 -0.004126 -0.042199 -0.017897 24 H -0.000035 0.000001 -0.000001 0.000077 -0.008648 0.000161 25 H -0.000099 0.000003 -0.000000 0.000014 0.000304 0.003126 26 H 0.000014 0.000000 -0.000000 0.000004 -0.000255 0.000848 27 H 0.000869 0.000001 0.000002 -0.000044 0.000315 -0.021839 28 Br -0.053722 -0.004038 -0.000170 -0.002828 -0.052726 0.143494 29 C -0.002508 -0.001113 -0.005387 -0.058262 0.366435 -0.060979 30 H 0.002853 -0.000663 0.002979 -0.006962 -0.028017 -0.006182 31 H -0.000468 0.000049 -0.000000 0.005020 -0.029513 -0.004909 32 H 0.000020 0.000021 -0.000072 -0.003016 -0.026347 0.004694 33 H -0.000454 -0.003477 -0.042931 0.367344 -0.039450 -0.007260 34 H 0.000196 0.004348 -0.031037 0.370479 -0.029169 0.005721 35 H -0.003489 -0.039976 0.374024 -0.037404 -0.005068 -0.001249 36 H 0.004587 -0.031626 0.375393 -0.028193 0.003669 0.000325 37 H -0.043259 0.376725 -0.042668 -0.002489 -0.001070 -0.007250 38 H -0.030048 0.374582 -0.028467 0.003971 0.000289 0.004763 39 H 0.369080 -0.030300 -0.003150 -0.000001 -0.004440 -0.033133 40 H 0.370537 -0.031127 0.004338 -0.000099 0.003630 -0.036190 7 8 9 10 11 12 1 C -0.030133 0.001434 -0.000137 0.004227 -0.000095 -0.000002 2 C 0.003648 -0.000072 -0.000002 -0.000050 -0.000005 -0.000003 3 C 0.000082 -0.000002 -0.000095 0.003776 0.000415 0.000128 4 C 0.004444 -0.000023 0.004286 -0.047455 -0.006121 0.005148 5 C -0.020711 -0.006464 -0.031221 0.350021 -0.037469 -0.008319 6 C 0.228757 -0.021230 -0.011004 -0.041503 0.004942 0.000027 7 C 5.306687 0.303788 -0.024939 -0.016677 0.000170 0.000001 8 C 0.303788 5.164789 0.339897 -0.043340 0.004494 -0.000140 9 C -0.024939 0.339897 4.991459 0.373005 -0.036845 0.004176 10 C -0.016677 -0.043340 0.373005 5.115568 0.369203 -0.031357 11 C 0.000170 0.004494 -0.036845 0.369203 5.062849 0.369870 12 H 0.000001 -0.000140 0.004176 -0.031357 0.369870 0.573381 13 H -0.000022 0.000006 -0.006164 -0.042237 0.369896 -0.032063 14 C 0.000009 0.000112 -0.014363 -0.032416 0.366450 -0.033327 15 H -0.000000 0.000006 0.000240 0.004140 -0.029955 -0.002665 16 H -0.000002 -0.000022 -0.001118 -0.006605 -0.040513 -0.003750 17 C -0.000139 0.003842 -0.034600 -0.012802 -0.046341 0.004908 18 C 0.003763 -0.042300 0.367271 -0.033691 -0.014957 0.000081 19 H -0.000165 -0.008281 -0.040540 -0.007155 -0.000802 -0.000036 20 H 0.000249 -0.002384 -0.034805 0.004136 0.000129 0.000012 21 H -0.000002 0.000025 -0.005937 -0.001096 -0.005088 -0.000015 22 H 0.000002 -0.000117 0.004190 0.000246 0.004744 -0.000156 23 H -0.001352 -0.004549 -0.051772 0.358483 -0.038815 -0.004941 24 H -0.000126 -0.041515 0.375951 -0.045418 -0.005070 -0.000073 25 H -0.048826 0.376490 -0.035637 -0.002898 -0.000103 0.000003 26 H -0.030359 0.362148 -0.024194 0.004026 -0.000075 0.000002 27 H 0.359136 -0.023368 0.001997 0.000136 0.000006 0.000000 28 Br 0.107931 -0.048879 -0.011192 -0.007290 0.001002 0.000021 29 C -0.006220 -0.000754 -0.007033 -0.047792 -0.006979 0.000015 30 H -0.000192 -0.000018 0.000189 0.004565 0.000031 -0.000020 31 H 0.003633 -0.000183 0.001769 -0.007010 0.000128 0.000001 32 H 0.000054 0.000071 -0.000591 -0.005107 0.001875 0.000001 33 H -0.000006 -0.000023 0.000154 -0.004591 -0.001812 0.001169 34 H -0.000098 0.000004 -0.000050 -0.004945 0.002095 0.001169 35 H -0.000026 -0.000000 0.000003 -0.000006 -0.000021 0.000005 36 H 0.000005 -0.000000 0.000001 -0.000086 0.000002 0.000005 37 H -0.000005 0.000000 0.000002 -0.000078 -0.000002 0.000000 38 H -0.000088 0.000001 -0.000000 0.000006 0.000000 -0.000000 39 H -0.002873 0.000010 0.000013 -0.000000 -0.000000 -0.000000 40 H -0.003764 0.000101 -0.000006 -0.000096 0.000001 0.000000 13 14 15 16 17 18 1 C 0.000002 0.000001 -0.000000 0.000000 0.000000 0.000002 2 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C -0.000037 -0.000004 -0.000000 -0.000000 0.000000 0.000001 4 C -0.001433 0.000164 -0.000001 -0.000026 0.000010 -0.000089 5 C -0.005359 0.003695 -0.000089 -0.000007 -0.000053 0.003618 6 C 0.000090 -0.000110 0.000002 0.000005 -0.000011 0.000382 7 C -0.000022 0.000009 -0.000000 -0.000002 -0.000139 0.003763 8 C 0.000006 0.000112 0.000006 -0.000022 0.003842 -0.042300 9 C -0.006164 -0.014363 0.000240 -0.001118 -0.034600 0.367271 10 C -0.042237 -0.032416 0.004140 -0.006605 -0.012802 -0.033691 11 C 0.369896 0.366450 -0.029955 -0.040513 -0.046341 -0.014957 12 H -0.032063 -0.033327 -0.002665 -0.003750 0.004908 0.000081 13 H 0.590310 -0.037211 -0.003892 0.005405 -0.004623 -0.000547 14 C -0.037211 5.011314 0.373386 0.373151 0.375373 -0.046819 15 H -0.003892 0.373386 0.563086 -0.031327 -0.032206 0.004875 16 H 0.005405 0.373151 -0.031327 0.599091 -0.039765 -0.005466 17 C -0.004623 0.375373 -0.032206 -0.039765 5.006804 0.368439 18 C -0.000547 -0.046819 0.004875 -0.005466 0.368439 5.058900 19 H 0.000146 -0.004884 -0.000022 0.005635 -0.037842 0.366907 20 H -0.000027 0.004833 -0.000158 -0.000004 -0.031152 0.369672 21 H 0.005275 -0.038819 -0.003409 0.005266 0.374486 -0.040434 22 H -0.000026 -0.031890 -0.002663 -0.003443 0.372616 -0.029830 23 H 0.005768 -0.002635 -0.000059 0.005561 -0.000737 -0.003487 24 H 0.004183 -0.000722 -0.000020 0.000153 -0.002301 -0.042535 25 H 0.000000 -0.000029 -0.000000 -0.000004 0.000264 -0.007247 26 H -0.000001 0.000000 -0.000000 0.000001 -0.000087 -0.000016 27 H -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000070 28 Br -0.000035 -0.000024 0.000000 -0.000054 -0.000002 0.000201 29 C 0.001214 0.000116 0.000000 -0.000003 -0.000035 0.000201 30 H -0.000045 0.000000 -0.000000 0.000000 -0.000000 -0.000003 31 H -0.000092 -0.000005 0.000000 -0.000000 0.000001 0.000028 32 H 0.005882 -0.000112 0.000005 0.000003 -0.000001 -0.000023 33 H 0.000129 -0.000058 0.000001 0.000008 -0.000000 -0.000005 34 H 0.000693 -0.000007 0.000004 0.000006 -0.000002 0.000000 35 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 -0.000000 36 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -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 0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 -0.000000 0.000000 0.000113 -0.000035 2 C 0.000000 -0.000000 -0.000000 0.000000 -0.000041 0.000001 3 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000050 -0.000001 4 C -0.000001 0.000001 -0.000001 -0.000000 -0.004126 0.000077 5 C -0.000059 -0.000099 -0.000030 0.000007 -0.042199 -0.008648 6 C 0.000021 -0.000018 0.000001 0.000000 -0.017897 0.000161 7 C -0.000165 0.000249 -0.000002 0.000002 -0.001352 -0.000126 8 C -0.008281 -0.002384 0.000025 -0.000117 -0.004549 -0.041515 9 C -0.040540 -0.034805 -0.005937 0.004190 -0.051772 0.375951 10 C -0.007155 0.004136 -0.001096 0.000246 0.358483 -0.045418 11 C -0.000802 0.000129 -0.005088 0.004744 -0.038815 -0.005070 12 H -0.000036 0.000012 -0.000015 -0.000156 -0.004941 -0.000073 13 H 0.000146 -0.000027 0.005275 -0.000026 0.005768 0.004183 14 C -0.004884 0.004833 -0.038819 -0.031890 -0.002635 -0.000722 15 H -0.000022 -0.000158 -0.003409 -0.002663 -0.000059 -0.000020 16 H 0.005635 -0.000004 0.005266 -0.003443 0.005561 0.000153 17 C -0.037842 -0.031152 0.374486 0.372616 -0.000737 -0.002301 18 C 0.366907 0.369672 -0.040434 -0.029830 -0.003487 -0.042535 19 H 0.604316 -0.032954 0.005383 -0.003820 0.005241 0.005726 20 H -0.032954 0.575565 -0.003318 -0.002781 -0.000116 -0.004546 21 H 0.005383 -0.003318 0.589396 -0.030579 0.000174 0.005266 22 H -0.003820 -0.002781 -0.030579 0.562937 -0.000020 -0.000056 23 H 0.005241 -0.000116 0.000174 -0.000020 0.638150 0.006452 24 H 0.005726 -0.004546 0.005266 -0.000056 0.006452 0.590876 25 H 0.007813 -0.000029 0.000016 -0.000012 0.001902 0.005006 26 H -0.000117 0.002074 0.000005 0.000000 -0.000107 -0.007442 27 H -0.000007 0.000003 -0.000000 -0.000000 -0.000081 -0.000148 28 Br -0.000028 0.000007 -0.000002 -0.000000 -0.000525 -0.000406 29 C -0.000001 -0.000000 -0.000025 0.000000 0.005342 0.003640 30 H 0.000000 -0.000000 0.000000 0.000000 -0.000111 0.000007 31 H -0.000000 0.000005 -0.000006 -0.000000 -0.000049 0.002743 32 H -0.000000 0.000001 0.000006 -0.000000 0.000076 0.000506 33 H 0.000000 0.000000 0.000000 -0.000000 0.004868 0.000005 34 H -0.000000 0.000000 0.000000 -0.000000 -0.000129 -0.000005 35 H -0.000000 0.000000 0.000000 0.000000 0.000001 -0.000000 36 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 37 H -0.000000 0.000000 0.000000 -0.000000 -0.000006 0.000000 38 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 39 H -0.000000 -0.000000 0.000000 -0.000000 -0.000012 -0.000002 40 H 0.000000 0.000000 0.000000 -0.000000 0.000008 0.000000 25 26 27 28 29 30 1 C -0.000099 0.000014 0.000869 -0.053722 -0.002508 0.002853 2 C 0.000003 0.000000 0.000001 -0.004038 -0.001113 -0.000663 3 C -0.000000 -0.000000 0.000002 -0.000170 -0.005387 0.002979 4 C 0.000014 0.000004 -0.000044 -0.002828 -0.058262 -0.006962 5 C 0.000304 -0.000255 0.000315 -0.052726 0.366435 -0.028017 6 C 0.003126 0.000848 -0.021839 0.143494 -0.060979 -0.006182 7 C -0.048826 -0.030359 0.359136 0.107931 -0.006220 -0.000192 8 C 0.376490 0.362148 -0.023368 -0.048879 -0.000754 -0.000018 9 C -0.035637 -0.024194 0.001997 -0.011192 -0.007033 0.000189 10 C -0.002898 0.004026 0.000136 -0.007290 -0.047792 0.004565 11 C -0.000103 -0.000075 0.000006 0.001002 -0.006979 0.000031 12 H 0.000003 0.000002 0.000000 0.000021 0.000015 -0.000020 13 H 0.000000 -0.000001 -0.000000 -0.000035 0.001214 -0.000045 14 C -0.000029 0.000000 0.000000 -0.000024 0.000116 0.000000 15 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 16 H -0.000004 0.000001 -0.000000 -0.000054 -0.000003 0.000000 17 C 0.000264 -0.000087 0.000001 -0.000002 -0.000035 -0.000000 18 C -0.007247 -0.000016 -0.000070 0.000201 0.000201 -0.000003 19 H 0.007813 -0.000117 -0.000007 -0.000028 -0.000001 0.000000 20 H -0.000029 0.002074 0.000003 0.000007 -0.000000 -0.000000 21 H 0.000016 0.000005 -0.000000 -0.000002 -0.000025 0.000000 22 H -0.000012 0.000000 -0.000000 -0.000000 0.000000 0.000000 23 H 0.001902 -0.000107 -0.000081 -0.000525 0.005342 -0.000111 24 H 0.005006 -0.007442 -0.000148 -0.000406 0.003640 0.000007 25 H 0.555239 -0.025292 0.000849 -0.021670 -0.000021 0.000001 26 H -0.025292 0.512158 -0.002602 0.005728 0.000000 -0.000002 27 H 0.000849 -0.002602 0.463108 -0.028253 0.000064 -0.000003 28 Br -0.021670 0.005728 -0.028253 34.718298 0.006065 -0.000083 29 C -0.000021 0.000000 0.000064 0.006065 5.191589 0.366558 30 H 0.000001 -0.000002 -0.000003 -0.000083 0.366558 0.539982 31 H 0.000031 0.000170 -0.000121 0.000146 0.364056 -0.030964 32 H 0.000000 -0.000004 0.000001 -0.000156 0.371032 -0.024576 33 H 0.000000 -0.000000 0.000001 0.003356 0.005694 0.000063 34 H -0.000000 -0.000000 0.000001 -0.000106 -0.005565 -0.000125 35 H -0.000000 0.000000 -0.000000 0.000054 0.001361 0.004714 36 H 0.000000 0.000000 -0.000000 -0.000024 0.000121 -0.000091 37 H 0.000000 -0.000000 -0.000004 0.005865 0.000071 0.000004 38 H -0.000000 -0.000000 0.000000 -0.000113 -0.000027 -0.000004 39 H -0.000002 -0.000007 0.000120 0.005054 0.001917 0.001880 40 H 0.000000 -0.000003 0.002161 -0.002205 0.000014 0.000000 31 32 33 34 35 36 1 C -0.000468 0.000020 -0.000454 0.000196 -0.003489 0.004587 2 C 0.000049 0.000021 -0.003477 0.004348 -0.039976 -0.031626 3 C -0.000000 -0.000072 -0.042931 -0.031037 0.374024 0.375393 4 C 0.005020 -0.003016 0.367344 0.370479 -0.037404 -0.028193 5 C -0.029513 -0.026347 -0.039450 -0.029169 -0.005068 0.003669 6 C -0.004909 0.004694 -0.007260 0.005721 -0.001249 0.000325 7 C 0.003633 0.000054 -0.000006 -0.000098 -0.000026 0.000005 8 C -0.000183 0.000071 -0.000023 0.000004 -0.000000 -0.000000 9 C 0.001769 -0.000591 0.000154 -0.000050 0.000003 0.000001 10 C -0.007010 -0.005107 -0.004591 -0.004945 -0.000006 -0.000086 11 C 0.000128 0.001875 -0.001812 0.002095 -0.000021 0.000002 12 H 0.000001 0.000001 0.001169 0.001169 0.000005 0.000005 13 H -0.000092 0.005882 0.000129 0.000693 0.000001 0.000000 14 C -0.000005 -0.000112 -0.000058 -0.000007 0.000000 -0.000000 15 H 0.000000 0.000005 0.000001 0.000004 -0.000000 0.000000 16 H -0.000000 0.000003 0.000008 0.000006 0.000000 0.000000 17 C 0.000001 -0.000001 -0.000000 -0.000002 -0.000000 0.000000 18 C 0.000028 -0.000023 -0.000005 0.000000 -0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 20 H 0.000005 0.000001 0.000000 0.000000 0.000000 0.000000 21 H -0.000006 0.000006 0.000000 0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.000049 0.000076 0.004868 -0.000129 0.000001 -0.000001 24 H 0.002743 0.000506 0.000005 -0.000005 -0.000000 0.000000 25 H 0.000031 0.000000 0.000000 -0.000000 -0.000000 0.000000 26 H 0.000170 -0.000004 -0.000000 -0.000000 0.000000 0.000000 27 H -0.000121 0.000001 0.000001 0.000001 -0.000000 -0.000000 28 Br 0.000146 -0.000156 0.003356 -0.000106 0.000054 -0.000024 29 C 0.364056 0.371032 0.005694 -0.005565 0.001361 0.000121 30 H -0.030964 -0.024576 0.000063 -0.000125 0.004714 -0.000091 31 H 0.556651 -0.023964 -0.000162 0.000021 -0.000112 0.000002 32 H -0.023964 0.501360 0.000019 0.002777 0.000201 -0.000017 33 H -0.000162 0.000019 0.596658 -0.027716 0.005170 -0.004455 34 H 0.000021 0.002777 -0.027716 0.537669 -0.003439 -0.002370 35 H -0.000112 0.000201 0.005170 -0.003439 0.571123 -0.029541 36 H 0.000002 -0.000017 -0.004455 -0.002370 -0.029541 0.541901 37 H 0.000001 0.000002 0.004843 -0.000032 0.005138 -0.004312 38 H -0.000001 -0.000000 -0.000039 -0.000121 -0.003272 -0.002316 39 H 0.000330 0.000004 0.000055 -0.000005 0.002685 -0.000017 40 H -0.000030 0.000001 -0.000019 0.000011 -0.000011 -0.000132 37 38 39 40 1 C -0.043259 -0.030048 0.369080 0.370537 2 C 0.376725 0.374582 -0.030300 -0.031127 3 C -0.042668 -0.028467 -0.003150 0.004338 4 C -0.002489 0.003971 -0.000001 -0.000099 5 C -0.001070 0.000289 -0.004440 0.003630 6 C -0.007250 0.004763 -0.033133 -0.036190 7 C -0.000005 -0.000088 -0.002873 -0.003764 8 C 0.000000 0.000001 0.000010 0.000101 9 C 0.000002 -0.000000 0.000013 -0.000006 10 C -0.000078 0.000006 -0.000000 -0.000096 11 C -0.000002 0.000000 -0.000000 0.000001 12 H 0.000000 -0.000000 -0.000000 0.000000 13 H 0.000000 -0.000000 -0.000000 0.000000 14 C -0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 16 H 0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 C -0.000000 0.000000 -0.000000 -0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 20 H 0.000000 -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 -0.000000 23 H -0.000006 0.000000 -0.000012 0.000008 24 H 0.000000 -0.000000 -0.000002 0.000000 25 H 0.000000 -0.000000 -0.000002 0.000000 26 H -0.000000 -0.000000 -0.000007 -0.000003 27 H -0.000004 0.000000 0.000120 0.002161 28 Br 0.005865 -0.000113 0.005054 -0.002205 29 C 0.000071 -0.000027 0.001917 0.000014 30 H 0.000004 -0.000004 0.001880 0.000000 31 H 0.000001 -0.000001 0.000330 -0.000030 32 H 0.000002 -0.000000 0.000004 0.000001 33 H 0.004843 -0.000039 0.000055 -0.000019 34 H -0.000032 -0.000121 -0.000005 0.000011 35 H 0.005138 -0.003272 0.002685 -0.000011 36 H -0.004312 -0.002316 -0.000017 -0.000132 37 H 0.586255 -0.027500 0.004587 -0.004453 38 H -0.027500 0.530376 -0.003739 -0.001831 39 H 0.004587 -0.003739 0.512455 -0.025664 40 H -0.004453 -0.001831 -0.025664 0.545714 Mulliken charges: 1 1 C -0.300891 2 C -0.280413 3 C -0.284358 4 C -0.291346 5 C 0.094445 6 C 0.046443 7 C -0.135634 8 C -0.313554 9 C -0.092356 10 C -0.149833 11 C -0.287233 12 H 0.156744 13 H 0.144815 14 C -0.265169 15 H 0.160720 16 H 0.137827 17 C -0.264044 18 C -0.276824 19 H 0.135529 20 H 0.155705 21 H 0.143460 22 H 0.160650 23 H 0.141678 24 H 0.158314 25 H 0.190808 26 H 0.203386 27 H 0.247771 28 Br 0.237309 29 C -0.482804 30 H 0.174235 31 H 0.162805 32 H 0.195376 33 H 0.142921 34 H 0.179730 35 H 0.159136 36 H 0.177172 37 H 0.149635 38 H 0.183579 39 H 0.205154 40 H 0.179113 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083377 2 C 0.052801 3 C 0.051950 4 C 0.031305 5 C 0.094445 6 C 0.046443 7 C 0.112137 8 C 0.080640 9 C 0.065958 10 C -0.008154 11 C 0.014326 14 C 0.033378 17 C 0.040065 18 C 0.014410 28 Br 0.237309 29 C 0.049612 Electronic spatial extent (au): = 4129.1957 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5503 Y= -1.9634 Z= 1.5125 Tot= 3.5562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.9851 YY= -92.3934 ZZ= -100.7280 XY= -0.0136 XZ= -0.7247 YZ= -1.4745 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7171 YY= 1.3087 ZZ= -7.0258 XY= -0.0136 XZ= -0.7247 YZ= -1.4745 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.6526 YYY= -60.3164 ZZZ= -19.5827 XYY= -19.3912 XXY= -7.7627 XXZ= -4.2510 XZZ= -14.8836 YZZ= -23.8192 YYZ= -2.9020 XYZ= -0.9192 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2940.2516 YYYY= -1382.0781 ZZZZ= -622.0290 XXXY= 28.0184 XXXZ= -1.3741 YYYX= 53.5101 YYYZ= 29.1061 ZZZX= 28.9881 ZZZY= 37.9692 XXYY= -731.3443 XXZZ= -615.4334 YYZZ= -319.2110 XXYZ= 1.4955 YYXZ= 9.7156 ZZXY= 14.7677 N-N= 1.699370748098D+03 E-N=-1.086139089216D+04 KE= 3.135404715988D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011945871 0.001957267 -0.002083234 2 6 -0.008298362 -0.005284236 0.012664321 3 6 0.001937509 -0.009354713 0.008697709 4 6 0.006868837 0.005396403 0.017599202 5 6 -0.005796118 0.006783813 0.005151933 6 6 0.015652955 -0.037053493 -0.084720483 7 6 0.014558369 -0.034129879 0.029126154 8 6 -0.004406504 -0.001655313 -0.017829377 9 6 0.011646129 -0.005524880 -0.006843172 10 6 0.008467874 0.013320189 0.007114715 11 6 0.008018847 -0.002202922 0.012911611 12 1 -0.000611786 -0.004466422 -0.012124138 13 1 -0.006703272 0.006118588 0.002868802 14 6 0.007779754 0.006030200 0.002693731 15 1 -0.012543291 -0.002872129 -0.003426024 16 1 0.007133302 -0.006983824 -0.002870492 17 6 0.006779385 0.008029761 -0.003403588 18 6 0.001021163 0.007956117 -0.008935105 19 1 0.004818477 -0.007360525 -0.003237089 20 1 -0.004639075 -0.001039399 0.011089877 21 1 -0.006481255 0.007941874 0.002936380 22 1 -0.004140345 -0.012216857 0.001981261 23 1 0.013911169 -0.007151270 0.000896783 24 1 -0.008256174 0.006270700 0.003425683 25 1 0.010451197 -0.008141736 -0.006775661 26 1 -0.003003749 0.002576804 0.010991000 27 1 0.013954150 0.004246973 0.009751518 28 35 -0.062869276 0.054757121 0.039287698 29 6 0.002160280 -0.018568536 -0.011524785 30 1 0.003166352 0.011181475 -0.001105350 31 1 0.003031428 0.002496837 0.010782184 32 1 -0.012420845 0.003042066 -0.001951208 33 1 0.006391050 -0.006585627 -0.003014257 34 1 -0.011492343 0.004102926 -0.006010103 35 1 -0.004356450 0.009234362 0.002819175 36 1 0.001703195 0.000227706 -0.013443090 37 1 0.002998185 -0.009175033 -0.003627415 38 1 0.005355735 0.011535224 -0.004988873 39 1 -0.001371079 0.011399677 0.003113141 40 1 0.011530454 -0.004839289 0.002010567 ------------------------------------------------------------------- Cartesian Forces: Max 0.084720483 RMS 0.014781444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048139824 RMS 0.007168468 Search for a local minimum. Step number 1 out of a maximum of 240 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 0.00408 0.00446 0.00467 0.00536 Eigenvalues --- 0.00600 0.00619 0.00946 0.01373 0.01664 Eigenvalues --- 0.01727 0.01961 0.02293 0.02710 0.02948 Eigenvalues --- 0.03173 0.03240 0.03695 0.03752 0.04141 Eigenvalues --- 0.04194 0.04269 0.04451 0.04514 0.04588 Eigenvalues --- 0.04738 0.04777 0.04838 0.04944 0.04967 Eigenvalues --- 0.05143 0.05175 0.05251 0.05303 0.05441 Eigenvalues --- 0.05520 0.05770 0.05872 0.06581 0.06740 Eigenvalues --- 0.07206 0.07606 0.07775 0.07923 0.08025 Eigenvalues --- 0.08212 0.08227 0.08245 0.08371 0.08399 Eigenvalues --- 0.08592 0.08887 0.09306 0.09918 0.10171 Eigenvalues --- 0.11100 0.11925 0.12071 0.12540 0.13137 Eigenvalues --- 0.14026 0.15131 0.15274 0.15715 0.16000 Eigenvalues --- 0.16000 0.16000 0.16553 0.16820 0.17885 Eigenvalues --- 0.19581 0.19890 0.20224 0.20737 0.23209 Eigenvalues --- 0.25197 0.25676 0.26870 0.26982 0.27122 Eigenvalues --- 0.27557 0.27988 0.28197 0.28679 0.28682 Eigenvalues --- 0.28731 0.28829 0.29202 0.30002 0.30093 Eigenvalues --- 0.31867 0.31868 0.31888 0.31900 0.31913 Eigenvalues --- 0.31915 0.31939 0.31946 0.31962 0.31984 Eigenvalues --- 0.32007 0.32045 0.32061 0.32089 0.32095 Eigenvalues --- 0.32120 0.32124 0.32153 0.32166 0.32170 Eigenvalues --- 0.32181 0.32352 0.32361 0.32474 RFO step: Lambda=-6.49282149D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.654 Iteration 1 RMS(Cart)= 0.04174792 RMS(Int)= 0.00107048 Iteration 2 RMS(Cart)= 0.00134209 RMS(Int)= 0.00031786 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00031785 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89586 0.00363 0.00000 0.00762 0.00744 2.90330 R2 2.86730 -0.00204 0.00000 -0.00209 -0.00183 2.86547 R3 2.10541 -0.01146 0.00000 -0.01939 -0.01939 2.08603 R4 2.10670 -0.01203 0.00000 -0.02039 -0.02039 2.08631 R5 2.90018 -0.00026 0.00000 -0.00212 -0.00228 2.89790 R6 2.10955 -0.01011 0.00000 -0.01721 -0.01721 2.09235 R7 2.11003 -0.01355 0.00000 -0.02308 -0.02308 2.08694 R8 2.91082 0.00065 0.00000 -0.00034 -0.00061 2.91022 R9 2.10618 -0.01058 0.00000 -0.01792 -0.01792 2.08826 R10 2.11087 -0.01347 0.00000 -0.02296 -0.02296 2.08791 R11 2.92514 0.00689 0.00000 0.01205 0.01220 2.93734 R12 2.10831 -0.00919 0.00000 -0.01562 -0.01562 2.09269 R13 2.10681 -0.01318 0.00000 -0.02235 -0.02235 2.08446 R14 2.87777 0.01546 0.00000 0.02903 0.02935 2.90712 R15 2.94652 0.00603 0.00000 0.00944 0.00927 2.95578 R16 2.91709 0.00070 0.00000 0.00133 0.00133 2.91842 R17 3.28823 -0.04814 0.00000 -0.16956 -0.17088 3.11735 R18 3.57767 0.04017 0.00000 0.11670 0.11675 3.69442 R19 2.86747 0.01206 0.00000 0.02252 0.02236 2.88983 R20 2.10565 -0.01720 0.00000 -0.02911 -0.02911 2.07653 R21 3.59540 0.04343 0.00000 0.12988 0.13075 3.72615 R22 2.91281 0.00550 0.00000 0.01084 0.01081 2.92362 R23 2.10514 -0.01139 0.00000 -0.01927 -0.01927 2.08587 R24 2.10762 -0.01156 0.00000 -0.01963 -0.01963 2.08799 R25 2.92583 -0.00194 0.00000 -0.00349 -0.00294 2.92289 R26 2.91714 -0.00017 0.00000 -0.00137 -0.00134 2.91580 R27 2.10733 -0.01077 0.00000 -0.01828 -0.01828 2.08905 R28 2.92083 -0.00021 0.00000 -0.00161 -0.00159 2.91924 R29 2.11000 -0.01390 0.00000 -0.02368 -0.02368 2.08632 R30 2.10626 -0.01218 0.00000 -0.02064 -0.02064 2.08562 R31 2.10534 -0.00946 0.00000 -0.01600 -0.01600 2.08934 R32 2.89968 0.00056 0.00000 0.00213 0.00210 2.90179 R33 2.11086 -0.01306 0.00000 -0.02227 -0.02227 2.08859 R34 2.10944 -0.01036 0.00000 -0.01762 -0.01762 2.09181 R35 2.89330 0.00175 0.00000 0.00311 0.00301 2.89631 R36 2.89458 -0.00002 0.00000 0.00127 0.00125 2.89583 R37 2.10914 -0.01062 0.00000 -0.01807 -0.01807 2.09106 R38 2.11049 -0.01290 0.00000 -0.02198 -0.02198 2.08851 R39 2.10873 -0.00924 0.00000 -0.01571 -0.01571 2.09302 R40 2.11026 -0.01156 0.00000 -0.01969 -0.01969 2.09057 R41 2.09985 -0.01127 0.00000 -0.01892 -0.01892 2.08093 R42 2.10204 -0.01114 0.00000 -0.01876 -0.01876 2.08328 R43 2.10189 -0.01232 0.00000 -0.02074 -0.02074 2.08114 A1 1.88579 0.00303 0.00000 0.01246 0.01288 1.89867 A2 1.94392 0.00033 0.00000 0.00183 0.00161 1.94553 A3 1.92109 -0.00023 0.00000 0.00052 0.00049 1.92159 A4 1.91883 -0.00341 0.00000 -0.01427 -0.01424 1.90459 A5 1.91089 0.00032 0.00000 0.00224 0.00188 1.91276 A6 1.88336 -0.00008 0.00000 -0.00292 -0.00287 1.88049 A7 1.93713 -0.00102 0.00000 -0.00113 -0.00139 1.93574 A8 1.90433 -0.00071 0.00000 -0.00287 -0.00288 1.90145 A9 1.92071 0.00028 0.00000 -0.00082 -0.00065 1.92006 A10 1.90173 0.00193 0.00000 0.00772 0.00796 1.90969 A11 1.92691 0.00048 0.00000 0.00144 0.00135 1.92826 A12 1.87163 -0.00096 0.00000 -0.00440 -0.00445 1.86717 A13 1.95704 0.00435 0.00000 0.00883 0.00883 1.96587 A14 1.90985 -0.00169 0.00000 -0.00534 -0.00529 1.90455 A15 1.90654 0.00018 0.00000 0.00586 0.00582 1.91236 A16 1.93027 -0.00160 0.00000 -0.00485 -0.00493 1.92534 A17 1.90957 -0.00205 0.00000 -0.00443 -0.00441 1.90517 A18 1.84722 0.00059 0.00000 -0.00048 -0.00049 1.84673 A19 2.00343 -0.00105 0.00000 -0.00383 -0.00354 1.99989 A20 1.87831 0.00260 0.00000 0.01381 0.01369 1.89200 A21 1.88450 0.00111 0.00000 0.00246 0.00238 1.88687 A22 1.89613 -0.00033 0.00000 -0.00094 -0.00100 1.89513 A23 1.92172 -0.00090 0.00000 -0.00437 -0.00449 1.91724 A24 1.87535 -0.00140 0.00000 -0.00711 -0.00710 1.86825 A25 1.84327 -0.00058 0.00000 0.00929 0.00909 1.85236 A26 1.96157 -0.00217 0.00000 -0.00354 -0.00407 1.95750 A27 1.91670 0.00415 0.00000 0.00508 0.00520 1.92190 A28 1.88429 0.00956 0.00000 0.03820 0.03814 1.92243 A29 1.89006 -0.00589 0.00000 -0.02641 -0.02617 1.86390 A30 1.96242 -0.00489 0.00000 -0.02108 -0.02103 1.94139 A31 2.11262 -0.00171 0.00000 -0.01504 -0.01551 2.09710 A32 2.02188 0.00156 0.00000 0.01076 0.01144 2.03332 A33 1.96322 -0.01743 0.00000 -0.04809 -0.04816 1.91507 A34 1.98673 -0.00122 0.00000 0.00337 0.00339 1.99012 A35 2.04407 0.01199 0.00000 0.03215 0.03169 2.07576 A36 2.09042 0.00436 0.00000 0.01500 0.01483 2.10525 A37 2.05424 -0.00143 0.00000 -0.00965 -0.01074 2.04349 A38 2.12289 -0.00492 0.00000 -0.01654 -0.01709 2.10580 A39 1.82540 0.01655 0.00000 0.06069 0.06100 1.88640 A40 1.91555 -0.01620 0.00000 -0.03794 -0.03703 1.87851 A41 2.02906 0.00112 0.00000 0.00781 0.00775 2.03681 A42 1.81343 0.00354 0.00000 0.02385 0.02392 1.83734 A43 1.91121 -0.00093 0.00000 -0.01206 -0.01229 1.89892 A44 1.91280 0.00154 0.00000 0.00339 0.00272 1.91552 A45 1.92411 -0.00329 0.00000 -0.01166 -0.01139 1.91272 A46 1.86369 -0.00180 0.00000 -0.01085 -0.01075 1.85294 A47 1.99992 0.00078 0.00000 -0.00314 -0.00298 1.99694 A48 1.88761 0.00284 0.00000 0.01489 0.01482 1.90244 A49 1.88929 -0.00329 0.00000 -0.01274 -0.01293 1.87636 A50 1.95739 -0.00096 0.00000 -0.00015 -0.00032 1.95707 A51 1.87424 -0.00187 0.00000 -0.00655 -0.00652 1.86772 A52 1.84826 0.00246 0.00000 0.00763 0.00768 1.85595 A53 1.98087 -0.01347 0.00000 -0.03926 -0.03900 1.94187 A54 1.96040 0.00756 0.00000 0.01941 0.01933 1.97973 A55 1.87056 0.00236 0.00000 0.00918 0.00917 1.87973 A56 1.92370 0.00314 0.00000 0.00701 0.00695 1.93065 A57 1.85965 0.00499 0.00000 0.01573 0.01590 1.87555 A58 1.86092 -0.00423 0.00000 -0.01050 -0.01066 1.85026 A59 1.93406 -0.00211 0.00000 -0.00623 -0.00617 1.92788 A60 1.91839 0.00138 0.00000 0.00154 0.00152 1.91991 A61 1.97609 -0.00280 0.00000 -0.01003 -0.01002 1.96607 A62 1.87079 -0.00110 0.00000 -0.00399 -0.00404 1.86675 A63 1.87020 0.00546 0.00000 0.01874 0.01866 1.88886 A64 1.89052 -0.00068 0.00000 0.00064 0.00068 1.89120 A65 1.92148 -0.00128 0.00000 -0.00528 -0.00531 1.91617 A66 1.91517 0.00056 0.00000 -0.00077 -0.00081 1.91436 A67 1.92478 -0.00031 0.00000 0.00418 0.00425 1.92903 A68 1.86852 -0.00053 0.00000 -0.00263 -0.00262 1.86590 A69 1.91564 0.00185 0.00000 0.00757 0.00756 1.92321 A70 1.91745 -0.00029 0.00000 -0.00329 -0.00331 1.91414 A71 1.90820 0.00148 0.00000 0.00704 0.00703 1.91523 A72 1.92124 -0.00149 0.00000 -0.00648 -0.00645 1.91479 A73 1.92035 0.00157 0.00000 0.00750 0.00747 1.92781 A74 1.91975 -0.00016 0.00000 -0.00279 -0.00281 1.91694 A75 1.92231 -0.00109 0.00000 -0.00230 -0.00234 1.91998 A76 1.87183 -0.00036 0.00000 -0.00322 -0.00321 1.86862 A77 1.95990 0.00023 0.00000 -0.00243 -0.00239 1.95750 A78 1.91438 -0.00102 0.00000 -0.00463 -0.00463 1.90976 A79 1.91818 -0.00143 0.00000 -0.00404 -0.00407 1.91411 A80 1.89427 -0.00001 0.00000 0.00345 0.00346 1.89773 A81 1.90646 0.00283 0.00000 0.01142 0.01137 1.91783 A82 1.86823 -0.00061 0.00000 -0.00371 -0.00375 1.86448 A83 1.96475 -0.00189 0.00000 -0.00406 -0.00411 1.96064 A84 1.95809 0.00155 0.00000 0.00556 0.00555 1.96364 A85 1.95569 -0.00559 0.00000 -0.01877 -0.01882 1.93688 A86 1.83154 0.00241 0.00000 0.01166 0.01165 1.84319 A87 1.85558 0.00315 0.00000 0.00724 0.00716 1.86274 A88 1.89067 0.00103 0.00000 0.00043 0.00042 1.89109 D1 -0.92259 0.00052 0.00000 -0.00044 -0.00076 -0.92335 D2 1.17324 0.00182 0.00000 0.00657 0.00638 1.17961 D3 -3.06085 0.00040 0.00000 -0.00094 -0.00108 -3.06193 D4 1.18660 -0.00152 0.00000 -0.00886 -0.00900 1.17760 D5 -3.00076 -0.00022 0.00000 -0.00185 -0.00186 -3.00262 D6 -0.95167 -0.00164 0.00000 -0.00935 -0.00932 -0.96099 D7 -3.00842 -0.00157 0.00000 -0.01099 -0.01123 -3.01965 D8 -0.91259 -0.00027 0.00000 -0.00398 -0.00409 -0.91668 D9 1.13650 -0.00169 0.00000 -0.01149 -0.01155 1.12495 D10 0.95938 -0.00166 0.00000 -0.00820 -0.00773 0.95165 D11 -2.79930 -0.00435 0.00000 -0.00810 -0.00731 -2.80661 D12 -1.58143 0.00633 0.00000 0.03233 0.03051 -1.55092 D13 -1.16537 -0.00189 0.00000 -0.00960 -0.00904 -1.17441 D14 1.35913 -0.00458 0.00000 -0.00950 -0.00861 1.35052 D15 2.57700 0.00610 0.00000 0.03093 0.02920 2.60621 D16 3.05165 0.00005 0.00000 0.00114 0.00175 3.05341 D17 -0.70703 -0.00264 0.00000 0.00124 0.00218 -0.70485 D18 0.51084 0.00805 0.00000 0.04167 0.04000 0.55084 D19 0.97485 -0.00069 0.00000 -0.00529 -0.00542 0.96943 D20 -1.17365 -0.00042 0.00000 -0.00132 -0.00135 -1.17501 D21 3.09472 -0.00029 0.00000 -0.00104 -0.00106 3.09366 D22 -1.12252 -0.00042 0.00000 -0.00601 -0.00612 -1.12864 D23 3.01216 -0.00015 0.00000 -0.00203 -0.00205 3.01011 D24 0.99734 -0.00002 0.00000 -0.00176 -0.00175 0.99559 D25 3.10952 -0.00068 0.00000 -0.00611 -0.00627 3.10325 D26 0.96102 -0.00042 0.00000 -0.00214 -0.00221 0.95881 D27 -1.05380 -0.00029 0.00000 -0.00186 -0.00191 -1.05570 D28 -0.95799 0.00044 0.00000 0.00668 0.00664 -0.95135 D29 1.15504 0.00123 0.00000 0.01308 0.01309 1.16813 D30 -3.10864 0.00149 0.00000 0.01312 0.01309 -3.09554 D31 1.17896 0.00018 0.00000 0.00251 0.00245 1.18141 D32 -2.99119 0.00096 0.00000 0.00891 0.00890 -2.98229 D33 -0.97169 0.00122 0.00000 0.00895 0.00891 -0.96278 D34 -3.07611 -0.00124 0.00000 -0.00350 -0.00354 -3.07965 D35 -0.96308 -0.00046 0.00000 0.00290 0.00291 -0.96017 D36 1.05643 -0.00020 0.00000 0.00294 0.00291 1.05934 D37 0.84159 -0.00326 0.00000 -0.00584 -0.00578 0.83581 D38 2.89197 0.00675 0.00000 0.04395 0.04393 2.93590 D39 -1.19275 0.00192 0.00000 0.01755 0.01742 -1.17533 D40 -1.26165 -0.00565 0.00000 -0.02037 -0.02030 -1.28196 D41 0.78873 0.00436 0.00000 0.02942 0.02940 0.81813 D42 2.98720 -0.00047 0.00000 0.00303 0.00289 2.99009 D43 2.97219 -0.00325 0.00000 -0.00875 -0.00864 2.96354 D44 -1.26061 0.00677 0.00000 0.04104 0.04106 -1.21955 D45 0.93785 0.00193 0.00000 0.01465 0.01455 0.95240 D46 -0.89198 0.00285 0.00000 0.00957 0.00957 -0.88241 D47 2.85529 0.00458 0.00000 0.00689 0.00632 2.86161 D48 1.62249 -0.01528 0.00000 -0.05965 -0.05973 1.56276 D49 -2.99372 0.00078 0.00000 -0.01096 -0.01139 -3.00511 D50 0.75356 0.00251 0.00000 -0.01364 -0.01465 0.73891 D51 -0.47925 -0.01735 0.00000 -0.08018 -0.08070 -0.55994 D52 1.16035 0.00449 0.00000 0.00740 0.00747 1.16781 D53 -1.37556 0.00621 0.00000 0.00472 0.00421 -1.37135 D54 -2.60837 -0.01365 0.00000 -0.06182 -0.06183 -2.67020 D55 3.10358 -0.00117 0.00000 -0.00685 -0.00715 3.09643 D56 0.90680 -0.00071 0.00000 -0.00036 -0.00042 0.90638 D57 -1.13142 -0.00121 0.00000 -0.00401 -0.00411 -1.13553 D58 -1.15374 0.00280 0.00000 0.02607 0.02591 -1.12784 D59 2.93266 0.00326 0.00000 0.03255 0.03264 2.96530 D60 0.89444 0.00276 0.00000 0.02891 0.02894 0.92339 D61 0.93012 -0.00118 0.00000 0.00567 0.00521 0.93533 D62 -1.26666 -0.00072 0.00000 0.01216 0.01194 -1.25472 D63 2.97831 -0.00122 0.00000 0.00851 0.00825 2.98655 D64 0.89412 -0.00094 0.00000 -0.00326 -0.00315 0.89097 D65 2.95542 0.00193 0.00000 0.01273 0.01283 2.96825 D66 -1.19643 0.00030 0.00000 0.00358 0.00365 -1.19278 D67 -1.11059 0.00079 0.00000 -0.00247 -0.00228 -1.11287 D68 0.95071 0.00366 0.00000 0.01353 0.01369 0.96441 D69 3.08205 0.00203 0.00000 0.00437 0.00452 3.08657 D70 3.09210 -0.00422 0.00000 -0.01968 -0.01993 3.07217 D71 -1.12979 -0.00135 0.00000 -0.00369 -0.00395 -1.13373 D72 1.00155 -0.00299 0.00000 -0.01284 -0.01312 0.98843 D73 -2.88072 0.00983 0.00000 0.04815 0.04766 -2.83306 D74 0.07490 -0.00241 0.00000 -0.01952 -0.01959 0.05530 D75 -0.31193 0.00707 0.00000 0.04144 0.04111 -0.27082 D76 2.64368 -0.00517 0.00000 -0.02623 -0.02614 2.61754 D77 0.15470 -0.00588 0.00000 -0.02353 -0.02322 0.13148 D78 -1.94819 -0.01100 0.00000 -0.04942 -0.04908 -1.99727 D79 2.34917 -0.01030 0.00000 -0.04370 -0.04320 2.30597 D80 -2.79341 0.00642 0.00000 0.04594 0.04558 -2.74783 D81 1.38689 0.00130 0.00000 0.02005 0.01972 1.40661 D82 -0.59893 0.00200 0.00000 0.02577 0.02560 -0.57333 D83 1.31191 0.01721 0.00000 0.05453 0.05356 1.36547 D84 -0.79098 0.01209 0.00000 0.02864 0.02771 -0.76327 D85 -2.77680 0.01279 0.00000 0.03436 0.03359 -2.74321 D86 -0.49101 0.00084 0.00000 0.00190 0.00155 -0.48946 D87 -2.68837 -0.00075 0.00000 -0.00753 -0.00780 -2.69617 D88 1.59977 -0.00340 0.00000 -0.01757 -0.01765 1.58212 D89 1.55775 0.00729 0.00000 0.04039 0.04011 1.59786 D90 -0.63961 0.00570 0.00000 0.03096 0.03076 -0.60885 D91 -2.63465 0.00305 0.00000 0.02092 0.02091 -2.61374 D92 -2.67896 0.00407 0.00000 0.02231 0.02202 -2.65694 D93 1.40687 0.00248 0.00000 0.01288 0.01267 1.41953 D94 -0.58818 -0.00017 0.00000 0.00284 0.00282 -0.58536 D95 1.02967 -0.00686 0.00000 -0.02863 -0.02866 1.00101 D96 -3.03737 -0.00472 0.00000 -0.02770 -0.02768 -3.06505 D97 -1.02486 -0.00539 0.00000 -0.02793 -0.02789 -1.05274 D98 -3.09294 -0.00317 0.00000 -0.01103 -0.01115 -3.10409 D99 -0.87680 -0.00102 0.00000 -0.01011 -0.01017 -0.88696 D100 1.13571 -0.00169 0.00000 -0.01034 -0.01037 1.12534 D101 -1.06948 -0.00185 0.00000 -0.00585 -0.00597 -1.07545 D102 1.14667 0.00030 0.00000 -0.00492 -0.00499 1.14167 D103 -3.12401 -0.00037 0.00000 -0.00515 -0.00520 -3.12921 D104 -3.10935 -0.00024 0.00000 0.00098 0.00114 -3.10821 D105 1.06604 0.00033 0.00000 0.00142 0.00151 1.06755 D106 -0.98340 0.00252 0.00000 0.01106 0.01115 -0.97225 D107 0.95174 -0.00273 0.00000 -0.00618 -0.00616 0.94558 D108 -1.15606 -0.00216 0.00000 -0.00574 -0.00578 -1.16184 D109 3.07768 0.00003 0.00000 0.00390 0.00385 3.08154 D110 -1.08738 -0.00146 0.00000 -0.00281 -0.00277 -1.09015 D111 3.08801 -0.00089 0.00000 -0.00238 -0.00239 3.08562 D112 1.03857 0.00130 0.00000 0.00727 0.00724 1.04581 D113 -1.03607 -0.00388 0.00000 -0.01233 -0.01220 -1.04828 D114 1.02852 -0.00567 0.00000 -0.02013 -0.02001 1.00851 D115 -3.13793 -0.00746 0.00000 -0.02505 -0.02487 3.12038 D116 3.01961 0.00565 0.00000 0.01925 0.01926 3.03887 D117 -1.19898 0.00386 0.00000 0.01145 0.01145 -1.18753 D118 0.91775 0.00207 0.00000 0.00652 0.00659 0.92434 D119 1.00790 0.00050 0.00000 0.00293 0.00289 1.01079 D120 3.07250 -0.00129 0.00000 -0.00487 -0.00491 3.06758 D121 -1.09396 -0.00308 0.00000 -0.00980 -0.00977 -1.10373 D122 -3.12024 -0.00101 0.00000 -0.00423 -0.00427 -3.12450 D123 1.11073 0.00007 0.00000 0.00259 0.00255 1.11328 D124 -1.00383 0.00026 0.00000 0.00450 0.00447 -0.99935 D125 1.02517 -0.00040 0.00000 -0.00317 -0.00312 1.02205 D126 -1.02705 0.00067 0.00000 0.00365 0.00369 -1.02336 D127 3.14158 0.00087 0.00000 0.00556 0.00562 -3.13599 D128 -0.98788 -0.00158 0.00000 -0.00844 -0.00843 -0.99631 D129 -3.04010 -0.00051 0.00000 -0.00162 -0.00162 -3.04172 D130 1.12853 -0.00032 0.00000 0.00029 0.00031 1.12884 D131 1.02183 -0.00016 0.00000 -0.00627 -0.00634 1.01549 D132 -1.08883 0.00003 0.00000 -0.00323 -0.00327 -1.09211 D133 3.13511 0.00042 0.00000 0.00009 0.00007 3.13518 D134 -3.14147 -0.00075 0.00000 -0.00521 -0.00523 3.13649 D135 1.03105 -0.00056 0.00000 -0.00217 -0.00216 1.02889 D136 -1.02819 -0.00017 0.00000 0.00115 0.00119 -1.02701 D137 -1.09136 -0.00047 0.00000 -0.00587 -0.00591 -1.09727 D138 3.08116 -0.00028 0.00000 -0.00283 -0.00284 3.07832 D139 1.02192 0.00011 0.00000 0.00049 0.00050 1.02242 D140 -1.01126 0.00202 0.00000 0.01229 0.01224 -0.99902 D141 1.10808 0.00087 0.00000 0.00727 0.00725 1.11533 D142 3.13930 0.00169 0.00000 0.01102 0.01101 -3.13287 D143 1.10031 0.00102 0.00000 0.00700 0.00696 1.10727 D144 -3.06353 -0.00013 0.00000 0.00198 0.00197 -3.06156 D145 -1.03231 0.00069 0.00000 0.00572 0.00573 -1.02658 D146 -3.12334 -0.00018 0.00000 -0.00004 -0.00007 -3.12341 D147 -1.00400 -0.00132 0.00000 -0.00506 -0.00506 -1.00905 D148 1.02722 -0.00050 0.00000 -0.00131 -0.00130 1.02592 Item Value Threshold Converged? Maximum Force 0.048140 0.000450 NO RMS Force 0.007168 0.000300 NO Maximum Displacement 0.334050 0.001800 NO RMS Displacement 0.042056 0.001200 NO Predicted change in Energy=-3.325943D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005815 -0.012925 -0.023885 2 6 0 -0.001237 -0.036215 1.512281 3 6 0 1.428162 -0.003574 2.066704 4 6 0 2.237400 1.200045 1.548923 5 6 0 2.289518 1.326354 0.000569 6 6 0 0.840752 1.163667 -0.490583 7 6 0 0.596329 1.670667 -2.041226 8 6 0 1.628439 2.553583 -2.743903 9 6 0 2.965469 2.785918 -2.000979 10 6 0 2.862580 2.707032 -0.459697 11 6 0 4.217006 3.058864 0.194623 12 1 0 4.114681 3.104712 1.292574 13 1 0 4.960257 2.271003 -0.027348 14 6 0 4.777280 4.403197 -0.292007 15 1 0 5.751890 4.599240 0.190952 16 1 0 4.097203 5.222281 0.011162 17 6 0 4.933541 4.399991 -1.816676 18 6 0 3.578394 4.120188 -2.475125 19 1 0 2.886623 4.950271 -2.231934 20 1 0 3.690102 4.108415 -3.575691 21 1 0 5.663463 3.623824 -2.115370 22 1 0 5.330640 5.370318 -2.166284 23 1 0 2.154856 3.489480 -0.134448 24 1 0 3.665292 1.991639 -2.319493 25 1 0 1.120562 3.519627 -2.908781 26 1 0 1.829661 2.136649 -3.747155 27 1 0 -0.189361 1.161175 -2.616196 28 35 0 -0.288004 2.751962 -0.649562 29 6 0 3.098586 0.156421 -0.600855 30 1 0 2.754562 -0.822909 -0.233217 31 1 0 3.015914 0.106700 -1.699051 32 1 0 4.164654 0.237489 -0.336707 33 1 0 1.792042 2.125234 1.963678 34 1 0 3.260906 1.124526 1.953211 35 1 0 1.938527 -0.948923 1.807860 36 1 0 1.396279 0.028826 3.170643 37 1 0 -0.559891 0.845099 1.882596 38 1 0 -0.535710 -0.932300 1.874205 39 1 0 0.428283 -0.943935 -0.440163 40 1 0 -1.024719 0.089472 -0.406499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536359 0.000000 3 C 2.528580 1.533503 0.000000 4 C 2.987472 2.557573 1.540020 0.000000 5 C 2.647558 3.064217 2.603758 1.554371 0.000000 6 C 1.516342 2.481960 2.871797 2.472152 1.538383 7 C 2.693112 3.987223 4.513326 3.975395 2.674765 8 C 4.076563 5.241946 5.451706 4.542164 3.078189 9 C 4.527910 5.395255 5.166297 3.955614 2.567768 10 C 3.968526 4.428944 3.973366 2.587743 1.564134 11 C 5.217064 5.395305 4.545422 3.034498 2.598934 12 H 5.323110 5.182131 4.180682 2.686569 2.857105 13 H 5.455532 5.684201 4.694086 3.323482 2.833017 14 C 6.506988 6.767426 6.016621 4.483323 3.967558 15 H 7.371268 7.505453 6.587789 5.074471 4.768233 16 H 6.644400 6.833912 6.217603 4.690624 4.294890 17 C 6.853496 7.423874 6.838106 5.369924 4.443026 18 C 5.987864 6.781508 6.500547 5.149608 3.949148 19 H 6.148808 6.871966 6.719075 5.364751 4.298066 20 H 6.570748 7.529369 7.339035 6.068824 4.742482 21 H 7.043382 7.657974 6.970332 5.571324 4.597724 22 H 7.869113 8.437497 7.875673 6.384518 5.504300 23 H 4.110650 4.448706 4.192204 2.842897 2.171515 24 H 4.762338 5.677862 5.312659 4.198826 2.778137 25 H 4.695126 5.783445 6.104344 5.147710 3.826385 26 H 4.670099 5.977892 6.208277 5.393693 3.861798 27 H 2.852486 4.302727 5.089457 4.820674 3.608266 28 Br 2.849982 3.539736 4.232765 3.690453 3.016396 29 C 3.150683 3.756509 3.151473 2.540145 1.544360 30 H 2.873239 3.355605 2.778540 2.745146 2.211393 31 H 3.446910 4.408660 4.088279 3.514373 2.214479 32 H 4.178098 4.565997 3.650053 2.862940 2.194429 33 H 3.422388 2.844551 2.162139 1.107403 2.177036 34 H 3.974710 3.490461 2.155096 1.103048 2.190237 35 H 2.822544 2.164044 1.105060 2.185049 2.926838 36 H 3.484271 2.169665 1.104875 2.170073 3.539890 37 H 2.165848 1.107222 2.169446 2.839395 3.448589 38 H 2.177440 1.104363 2.180913 3.513238 4.073566 39 H 1.103877 2.195559 2.858044 3.438897 2.968611 40 H 1.104029 2.178309 3.484540 3.962129 3.560864 6 7 8 9 10 6 C 0.000000 7 C 1.649632 0.000000 8 C 2.762203 1.529231 0.000000 9 C 3.070410 2.618822 1.547116 0.000000 10 C 2.543760 2.951470 2.600817 1.546726 0.000000 11 C 3.931968 4.476094 3.948535 2.541951 1.544796 12 H 4.203084 5.054652 4.772661 3.502829 2.190060 13 H 4.290816 4.843550 4.308194 2.852987 2.185703 14 C 5.101984 5.292148 4.398644 2.969652 2.563430 15 H 6.032158 6.335532 5.459024 3.982065 3.514529 16 H 5.227674 5.392808 4.561483 3.356397 2.841211 17 C 5.383608 5.129429 3.897778 2.551961 2.999397 18 C 4.491560 3.883443 2.515714 1.542974 2.563464 19 H 4.642872 4.004699 2.754860 2.178068 2.858937 20 H 5.129154 4.227130 2.712900 2.180323 3.515407 21 H 5.652508 5.431037 4.221598 2.827427 3.380341 22 H 6.376753 6.009722 4.687636 3.507204 4.012089 23 H 2.695016 3.061518 2.821751 2.153145 1.104031 24 H 3.465325 3.098224 2.155151 1.105477 2.148249 25 H 3.387702 2.108584 1.103796 2.183144 3.113350 26 H 3.539759 2.156025 1.104916 2.181912 3.492798 27 H 2.362068 1.098855 2.293361 3.601560 4.044070 28 Br 1.955005 1.971794 2.845764 3.523148 3.156619 29 C 2.474776 3.260199 3.535587 2.982000 2.565393 30 H 2.770450 3.760956 4.355732 4.024065 3.538848 31 H 2.703498 2.901288 3.000673 2.696648 2.884655 32 H 3.453956 4.206225 4.194195 3.271442 2.794489 33 H 2.802314 4.204238 4.729859 4.187116 2.712432 34 H 3.439594 4.832573 5.173976 4.299200 2.912922 35 H 3.309228 4.845535 5.751717 5.432394 4.400193 36 H 3.873119 5.522603 6.435072 6.067091 4.743648 37 H 2.774035 4.173103 5.395573 5.592594 4.546036 38 H 3.446730 4.836067 6.177527 6.410963 5.499109 39 H 2.148175 3.070470 4.356630 4.773391 4.388136 40 H 2.154285 2.792902 4.309819 5.072947 4.686740 11 12 13 14 15 11 C 0.000000 12 H 1.103661 0.000000 13 H 1.105630 1.775461 0.000000 14 C 1.535560 2.153136 2.156333 0.000000 15 H 2.174544 2.475406 2.468810 1.105237 0.000000 16 H 2.174485 2.475161 3.075123 1.106939 1.777215 17 C 2.521382 3.466368 2.781186 1.532659 2.177146 18 C 2.943092 3.938826 3.364616 2.506676 3.472973 19 H 3.351942 4.163696 4.042107 2.763547 3.768734 20 H 3.948981 4.988756 4.192864 3.471518 4.321977 21 H 2.783430 3.779191 2.585432 2.171957 2.505669 22 H 3.486672 4.309898 3.783911 2.180470 2.515667 23 H 2.132178 2.454659 3.060462 2.781511 3.778373 24 H 2.786420 3.806298 2.647434 3.341082 4.178015 25 H 4.408105 5.175740 4.960340 4.582553 5.676541 26 H 4.699735 5.617591 4.863707 5.075800 6.079221 27 H 5.560396 6.130301 5.869618 6.370250 7.416120 28 Br 4.593686 4.824931 5.306855 5.339618 6.371752 29 C 3.210581 3.648280 2.875098 4.576954 5.235038 30 H 4.170127 4.427660 3.805229 5.604197 6.209960 31 H 3.707276 4.375520 3.355483 4.852016 5.589328 32 H 2.871447 3.298184 2.205418 4.210751 4.671468 33 H 3.143513 2.608527 3.744732 4.380510 4.994363 34 H 2.783599 2.255329 2.850406 4.253242 4.624305 35 H 4.884297 4.629592 4.781921 6.411953 6.923745 36 H 5.098463 4.514192 5.287385 6.523513 6.981303 37 H 5.528903 5.225477 6.012747 6.773061 7.536168 38 H 6.429518 6.185620 6.639481 7.835040 8.541966 39 H 5.547952 5.743122 5.571807 6.894022 7.711413 40 H 6.054281 6.196124 6.381439 7.230803 8.161947 16 17 18 19 20 16 H 0.000000 17 C 2.171776 0.000000 18 C 2.768644 1.532406 0.000000 19 H 2.563390 2.159889 1.107577 0.000000 20 H 3.777822 2.173774 1.106283 1.777634 0.000000 21 H 3.087130 1.106544 2.173319 3.079592 2.502303 22 H 2.506901 1.105192 2.174528 2.480719 2.504035 23 H 2.607012 3.373427 2.811231 2.658728 3.818666 24 H 4.006937 2.767930 2.135999 3.060636 2.461582 25 H 4.503941 4.062824 2.567035 2.371462 2.719186 26 H 5.365428 4.299249 2.934375 3.365937 2.716340 27 H 6.462989 6.113370 4.792874 4.895568 4.965590 28 Br 5.076325 5.598454 4.489293 4.173095 5.121281 29 C 5.199494 4.780499 4.410732 5.068169 4.981746 30 H 6.197317 5.876562 5.489906 6.110803 6.030367 31 H 5.501198 4.703559 4.126349 4.874511 4.471021 32 H 4.997370 4.484185 4.471228 5.237896 5.069544 33 H 4.326405 5.416143 5.184001 5.175142 6.182252 34 H 4.611132 5.266728 5.355833 5.682591 6.297345 35 H 6.780248 7.121675 6.835862 7.212441 7.591265 36 H 6.652013 7.516159 7.305858 7.458524 8.210828 37 H 6.659618 7.516626 6.844074 6.757237 7.648828 38 H 7.925508 8.483433 7.833910 7.948419 8.542111 39 H 7.189359 7.123881 6.301556 6.632913 6.782126 40 H 7.263212 7.487992 6.458678 6.500628 6.958822 21 22 23 24 25 21 H 0.000000 22 H 1.778653 0.000000 23 H 4.031429 4.213254 0.000000 24 H 2.588123 3.769924 3.049486 0.000000 25 H 4.612841 4.658445 2.961013 3.026162 0.000000 26 H 4.424076 5.021217 3.871377 2.329976 1.765877 27 H 6.369538 6.956272 4.132243 3.954245 2.713633 28 Br 6.191017 6.381645 2.603237 4.358361 2.770820 29 C 4.571131 5.883652 3.495346 2.577382 4.533239 30 H 5.637166 6.980616 4.355009 3.619898 5.355952 31 H 4.421877 5.769050 3.825258 2.087974 4.087038 32 H 4.108203 5.572505 3.828269 2.694039 5.162799 33 H 5.819992 6.333153 2.528821 4.676801 5.112346 34 H 5.345289 6.267439 3.342854 4.378517 5.827225 35 H 7.083565 8.199577 4.849617 5.353846 6.548566 36 H 7.686013 8.514313 4.845121 6.256409 7.015776 37 H 7.901594 8.459870 4.293143 6.068301 5.738844 38 H 8.666298 9.511183 5.552114 6.617019 6.740909 39 H 7.146877 8.178165 4.767566 4.756859 5.147496 40 H 7.755234 8.448358 4.663021 5.410544 4.757059 26 27 28 29 30 26 H 0.000000 27 H 2.511388 0.000000 28 Br 3.802394 2.531400 0.000000 29 C 3.928190 3.985188 4.267106 0.000000 30 H 4.686383 4.275729 4.712776 1.101180 0.000000 31 H 3.118111 3.496693 4.360586 1.102424 1.755320 32 H 4.548643 5.000671 5.123145 1.101294 1.767347 33 H 5.710969 5.082383 3.398294 3.487136 3.800572 34 H 5.963809 5.725833 4.692306 2.736207 2.971423 35 H 6.355376 5.343472 4.969196 2.892997 2.201770 36 H 7.244769 6.106061 4.984601 4.139847 3.762533 37 H 6.250773 4.525078 3.181489 4.475071 4.271360 38 H 6.827380 4.966517 4.472643 4.529828 3.908847 39 H 4.731813 3.089998 3.770486 2.892598 2.338600 40 H 4.847515 2.594056 2.773207 4.128425 3.891713 31 32 33 34 35 31 H 0.000000 32 H 1.786810 0.000000 33 H 4.357514 3.805870 0.000000 34 H 3.799342 2.616738 1.777383 0.000000 35 H 3.817529 3.310950 3.081587 2.463535 0.000000 36 H 5.132563 4.473137 2.451188 2.481841 1.762726 37 H 5.114667 5.255077 2.678976 3.831652 3.076718 38 H 5.144095 5.324468 3.843820 4.318688 2.475182 39 H 3.063408 3.920069 4.130144 4.246236 2.708223 40 H 4.242370 5.191953 4.206686 5.000615 3.842197 36 37 38 39 40 36 H 0.000000 37 H 2.480316 0.000000 38 H 2.517359 1.777583 0.000000 39 H 3.862797 3.093919 2.507133 0.000000 40 H 4.319822 2.454994 2.546519 1.783333 0.000000 Stoichiometry C15H24Br(1+) Framework group C1[X(C15H24Br)] Deg. of freedom 114 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 -2.715722 0.138428 0.807463 2 6 0 -3.278913 1.138668 -0.213681 3 6 0 -2.390020 2.384799 -0.306744 4 6 0 -0.924724 2.044363 -0.636395 5 6 0 -0.265578 1.020535 0.329717 6 6 0 -1.264570 -0.141159 0.467931 7 6 0 -0.611714 -1.516394 1.103375 8 6 0 0.905027 -1.698755 1.172566 9 6 0 1.770512 -0.474288 0.791536 10 6 0 1.102663 0.492651 -0.214132 11 6 0 2.079823 1.619550 -0.616186 12 1 0 1.639839 2.246372 -1.410904 13 1 0 2.269958 2.281671 0.248603 14 6 0 3.427408 1.082094 -1.119277 15 1 0 4.094091 1.925291 -1.376376 16 1 0 3.273215 0.499007 -2.047474 17 6 0 4.083002 0.194704 -0.055425 18 6 0 3.147313 -0.966161 0.298335 19 1 0 3.011852 -1.600165 -0.599671 20 1 0 3.614410 -1.603350 1.072722 21 1 0 4.296979 0.793735 0.850010 22 1 0 5.049646 -0.196771 -0.421208 23 1 0 0.899377 -0.077881 -1.137199 24 1 0 1.958852 0.100689 1.716744 25 1 0 1.128113 -2.539277 0.492773 26 1 0 1.176378 -2.043038 2.186803 27 1 0 -1.281159 -2.165879 1.684319 28 35 0 -1.156849 -1.635670 -0.787807 29 6 0 -0.106794 1.642016 1.734564 30 1 0 -1.045275 2.082479 2.105837 31 1 0 0.192984 0.900071 2.492845 32 1 0 0.641054 2.450407 1.725785 33 1 0 -0.883532 1.636073 -1.664959 34 1 0 -0.346495 2.983706 -0.638038 35 1 0 -2.449323 2.943657 0.644738 36 1 0 -2.787108 3.065663 -1.081014 37 1 0 -3.331241 0.648965 -1.205343 38 1 0 -4.310693 1.419731 0.062093 39 1 0 -2.776740 0.533793 1.836302 40 1 0 -3.291755 -0.802819 0.773990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6319210 0.3648269 0.2857244 Standard basis: 6-31G(d) (6D, 7F) There are 303 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 599 primitive gaussians, 303 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1683.7110217928 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 303 RedAO= T EigKep= 7.05D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556291/Gau-32474.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999579 0.012058 -0.006246 0.025649 Ang= 3.33 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -3157.47696147 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0070 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 -0.008049926 0.003824431 0.003913145 2 6 -0.003319666 -0.003067273 0.006048358 3 6 0.001176228 -0.005162472 0.004076366 4 6 0.003135736 0.002299916 0.008335624 5 6 -0.008994003 0.008157360 0.011973633 6 6 0.019157451 -0.023001176 -0.079149787 7 6 0.019450136 -0.019773498 0.035586162 8 6 -0.006278919 -0.003585324 -0.003836982 9 6 0.006892552 -0.001863042 -0.004130548 10 6 0.001711519 0.004456834 0.000875828 11 6 0.004564843 -0.002276389 0.006601378 12 1 -0.000724428 -0.002480312 -0.005588623 13 1 -0.002994465 0.002876584 0.001510772 14 6 0.003708825 0.002344424 -0.000091864 15 1 -0.006038737 -0.001395384 -0.001352697 16 1 0.003410915 -0.003221005 -0.001170899 17 6 0.002474540 0.003849133 -0.000840724 18 6 -0.000070551 0.003970182 -0.004820525 19 1 0.001985315 -0.003613588 -0.001674357 20 1 -0.002311642 -0.000342870 0.005158298 21 1 -0.002654398 0.003935143 0.001009653 22 1 -0.002050822 -0.005759423 0.001060898 23 1 0.002600350 -0.002697509 0.000986853 24 1 -0.003517850 0.004323030 0.001267529 25 1 0.004919895 -0.003816407 -0.003904887 26 1 -0.003306673 0.000187977 0.004836147 27 1 0.006065407 0.002028414 0.003977597 28 35 -0.034576033 0.038243196 0.023868422 29 6 -0.001654745 -0.014238768 -0.006592189 30 1 0.002013480 0.005490102 0.000363573 31 1 0.002008549 0.001034679 0.005442927 32 1 -0.005733638 0.002334193 -0.000916899 33 1 0.003391749 -0.003198914 -0.001829074 34 1 -0.004927408 0.002702664 -0.003300559 35 1 -0.001798596 0.004216519 0.001752864 36 1 0.000699469 0.000506429 -0.006176587 37 1 0.001353518 -0.004508576 -0.002038785 38 1 0.002070741 0.005531463 -0.002654827 39 1 0.000322815 0.005150408 0.001621139 40 1 0.005888465 -0.003461152 -0.000196349 ------------------------------------------------------------------- Cartesian Forces: Max 0.079149787 RMS 0.010940658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045544667 RMS 0.004442551 Search for a local minimum. Step number 2 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.35D-02 DEPred=-3.33D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 5.0454D-01 1.1471D+00 Trust test= 1.01D+00 RLast= 3.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00408 0.00445 0.00467 0.00538 Eigenvalues --- 0.00606 0.00615 0.00947 0.01396 0.01667 Eigenvalues --- 0.01749 0.02016 0.02341 0.02724 0.02927 Eigenvalues --- 0.03166 0.03264 0.03704 0.03732 0.04132 Eigenvalues --- 0.04149 0.04250 0.04471 0.04573 0.04624 Eigenvalues --- 0.04745 0.04773 0.04837 0.04902 0.04988 Eigenvalues --- 0.05157 0.05192 0.05284 0.05308 0.05413 Eigenvalues --- 0.05513 0.05754 0.05855 0.06633 0.06760 Eigenvalues --- 0.07088 0.07386 0.07737 0.07847 0.07969 Eigenvalues --- 0.08025 0.08209 0.08289 0.08313 0.08342 Eigenvalues --- 0.08521 0.08698 0.08932 0.09089 0.10158 Eigenvalues --- 0.10805 0.11174 0.11953 0.12113 0.12930 Eigenvalues --- 0.13249 0.15159 0.15257 0.15484 0.15987 Eigenvalues --- 0.16000 0.16002 0.16624 0.16885 0.17924 Eigenvalues --- 0.19527 0.19995 0.20387 0.22847 0.23661 Eigenvalues --- 0.25622 0.25794 0.26881 0.27005 0.27136 Eigenvalues --- 0.27574 0.28037 0.28195 0.28680 0.28688 Eigenvalues --- 0.28742 0.28832 0.29295 0.30041 0.30355 Eigenvalues --- 0.31842 0.31868 0.31878 0.31895 0.31907 Eigenvalues --- 0.31928 0.31943 0.31956 0.31977 0.31997 Eigenvalues --- 0.32022 0.32051 0.32069 0.32092 0.32108 Eigenvalues --- 0.32122 0.32137 0.32162 0.32168 0.32178 Eigenvalues --- 0.32331 0.32356 0.32463 0.38180 RFO step: Lambda=-3.75346749D-02 EMin= 2.29931569D-03 Quartic linear search produced a step of 1.59849. Iteration 1 RMS(Cart)= 0.04447630 RMS(Int)= 0.02240773 Iteration 2 RMS(Cart)= 0.02983616 RMS(Int)= 0.00688055 Iteration 3 RMS(Cart)= 0.01208961 RMS(Int)= 0.00256323 Iteration 4 RMS(Cart)= 0.00008567 RMS(Int)= 0.00256249 Iteration 5 RMS(Cart)= 0.00000135 RMS(Int)= 0.00256249 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00256249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90330 0.00182 0.01189 0.00274 0.01401 2.91731 R2 2.86547 0.00011 -0.00292 0.01014 0.00924 2.87471 R3 2.08603 -0.00483 -0.03099 0.00122 -0.02977 2.05625 R4 2.08631 -0.00575 -0.03259 -0.00323 -0.03582 2.05049 R5 2.89790 -0.00013 -0.00364 0.00091 -0.00427 2.89363 R6 2.09235 -0.00495 -0.02751 -0.00353 -0.03103 2.06132 R7 2.08694 -0.00636 -0.03690 -0.00285 -0.03975 2.04719 R8 2.91022 0.00039 -0.00097 -0.00262 -0.00563 2.90459 R9 2.08826 -0.00485 -0.02864 -0.00144 -0.03008 2.05818 R10 2.08791 -0.00618 -0.03671 -0.00187 -0.03858 2.04933 R11 2.93734 0.00230 0.01950 -0.00692 0.01308 2.95042 R12 2.09269 -0.00472 -0.02496 -0.00465 -0.02962 2.06307 R13 2.08446 -0.00597 -0.03573 -0.00129 -0.03702 2.04744 R14 2.90712 0.00035 0.04692 -0.04444 0.00382 2.91095 R15 2.95578 0.00160 0.01481 -0.00652 0.00545 2.96124 R16 2.91842 0.00298 0.00212 0.01989 0.02201 2.94043 R17 3.11735 -0.04554 -0.27315 -0.31400 -0.59663 2.52072 R18 3.69442 0.02856 0.18663 0.11628 0.29605 3.99048 R19 2.88983 -0.00236 0.03574 -0.05479 -0.01870 2.87113 R20 2.07653 -0.00736 -0.04653 0.00113 -0.04540 2.03113 R21 3.72615 0.02337 0.20900 0.06405 0.28545 4.01160 R22 2.92362 0.00019 0.01728 -0.01774 0.00042 2.92404 R23 2.08587 -0.00502 -0.03080 -0.00022 -0.03102 2.05485 R24 2.08799 -0.00506 -0.03138 -0.00001 -0.03139 2.05660 R25 2.92289 -0.00148 -0.00471 -0.00217 -0.00368 2.91921 R26 2.91580 -0.00076 -0.00215 -0.00503 -0.00678 2.90901 R27 2.08905 -0.00570 -0.02922 -0.00654 -0.03576 2.05329 R28 2.91924 -0.00023 -0.00254 -0.00145 -0.00389 2.91535 R29 2.08632 -0.00329 -0.03786 0.01870 -0.01915 2.06716 R30 2.08562 -0.00560 -0.03299 -0.00175 -0.03475 2.05087 R31 2.08934 -0.00437 -0.02558 -0.00150 -0.02708 2.06226 R32 2.90179 0.00081 0.00336 0.00405 0.00703 2.90881 R33 2.08859 -0.00616 -0.03559 -0.00300 -0.03859 2.05000 R34 2.09181 -0.00480 -0.02817 -0.00177 -0.02995 2.06187 R35 2.89631 0.00127 0.00481 0.00192 0.00604 2.90235 R36 2.89583 -0.00006 0.00200 0.00007 0.00196 2.89779 R37 2.09106 -0.00478 -0.02889 -0.00089 -0.02978 2.06129 R38 2.08851 -0.00613 -0.03514 -0.00322 -0.03836 2.05015 R39 2.09302 -0.00431 -0.02511 -0.00179 -0.02691 2.06611 R40 2.09057 -0.00536 -0.03148 -0.00201 -0.03348 2.05709 R41 2.08093 -0.00539 -0.03024 -0.00302 -0.03325 2.04768 R42 2.08328 -0.00562 -0.02999 -0.00490 -0.03489 2.04839 R43 2.08114 -0.00560 -0.03316 -0.00135 -0.03451 2.04663 A1 1.89867 0.00246 0.02060 0.02576 0.04960 1.94827 A2 1.94553 0.00033 0.00258 -0.00354 -0.00183 1.94370 A3 1.92159 -0.00043 0.00079 0.00132 0.00086 1.92244 A4 1.90459 -0.00288 -0.02276 -0.02587 -0.04859 1.85600 A5 1.91276 0.00055 0.00300 0.00811 0.00803 1.92079 A6 1.88049 -0.00009 -0.00458 -0.00624 -0.01042 1.87007 A7 1.93574 -0.00003 -0.00222 0.01201 0.00786 1.94360 A8 1.90145 -0.00076 -0.00460 -0.01105 -0.01561 1.88584 A9 1.92006 -0.00019 -0.00104 -0.00490 -0.00499 1.91506 A10 1.90969 0.00080 0.01273 -0.00097 0.01342 1.92311 A11 1.92826 0.00059 0.00215 0.00635 0.00804 1.93630 A12 1.86717 -0.00044 -0.00712 -0.00224 -0.00986 1.85732 A13 1.96587 0.00061 0.01411 -0.01553 -0.00184 1.96403 A14 1.90455 -0.00018 -0.00846 0.01050 0.00200 1.90655 A15 1.91236 0.00058 0.00931 0.00245 0.01206 1.92442 A16 1.92534 -0.00052 -0.00788 0.00113 -0.00703 1.91832 A17 1.90517 -0.00055 -0.00704 0.00239 -0.00422 1.90095 A18 1.84673 0.00002 -0.00078 0.00006 -0.00086 1.84588 A19 1.99989 -0.00133 -0.00567 -0.00716 -0.01222 1.98767 A20 1.89200 0.00199 0.02189 0.00794 0.02988 1.92188 A21 1.88687 0.00114 0.00380 0.01455 0.01769 1.90456 A22 1.89513 -0.00028 -0.00160 -0.00323 -0.00517 1.88996 A23 1.91724 -0.00058 -0.00717 -0.00831 -0.01541 1.90183 A24 1.86825 -0.00091 -0.01135 -0.00345 -0.01520 1.85305 A25 1.85236 0.00266 0.01453 0.03811 0.05410 1.90646 A26 1.95750 -0.00052 -0.00650 -0.00206 -0.01015 1.94735 A27 1.92190 -0.00058 0.00831 -0.01737 -0.00869 1.91321 A28 1.92243 0.00049 0.06096 -0.05314 0.00462 1.92705 A29 1.86390 -0.00279 -0.04183 -0.01332 -0.05397 1.80992 A30 1.94139 0.00072 -0.03362 0.04593 0.01333 1.95471 A31 2.09710 -0.00191 -0.02480 -0.01877 -0.05035 2.04675 A32 2.03332 -0.00073 0.01828 0.00599 0.02848 2.06179 A33 1.91507 -0.00276 -0.07698 0.01912 -0.06876 1.84631 A34 1.99012 0.00303 0.00541 0.06051 0.06617 2.05629 A35 2.07576 -0.00201 0.05066 -0.09038 -0.04550 2.03027 A36 2.10525 0.00671 0.02370 0.05470 0.07837 2.18362 A37 2.04349 -0.00390 -0.01718 -0.02917 -0.05078 1.99271 A38 2.10580 -0.00389 -0.02732 -0.02653 -0.05636 2.04944 A39 1.88640 -0.00053 0.09751 -0.06175 0.03854 1.92494 A40 1.87851 -0.00346 -0.05919 0.01993 -0.03559 1.84292 A41 2.03681 -0.00129 0.01238 -0.01659 -0.00575 2.03105 A42 1.83734 0.00155 0.03823 -0.00306 0.03877 1.87611 A43 1.89892 -0.00052 -0.01964 -0.01039 -0.03277 1.86616 A44 1.91552 0.00105 0.00434 -0.00602 -0.00498 1.91054 A45 1.91272 0.00051 -0.01821 0.04018 0.02510 1.93781 A46 1.85294 -0.00132 -0.01719 -0.00542 -0.02231 1.83063 A47 1.99694 -0.00270 -0.00477 -0.04542 -0.05067 1.94627 A48 1.90244 0.00213 0.02369 0.00657 0.03175 1.93418 A49 1.87636 -0.00044 -0.02067 0.02025 -0.00237 1.87399 A50 1.95707 0.00108 -0.00051 0.01191 0.00988 1.96695 A51 1.86772 -0.00075 -0.01043 0.00864 -0.00006 1.86766 A52 1.85595 0.00077 0.01228 0.00184 0.01345 1.86939 A53 1.94187 -0.00577 -0.06234 0.01581 -0.04507 1.89680 A54 1.97973 0.00329 0.03089 -0.00497 0.02653 2.00626 A55 1.87973 0.00026 0.01467 -0.02673 -0.01383 1.86590 A56 1.93065 0.00088 0.01110 -0.00462 0.00633 1.93698 A57 1.87555 0.00231 0.02542 -0.00513 0.01966 1.89521 A58 1.85026 -0.00072 -0.01704 0.02515 0.00813 1.85839 A59 1.92788 -0.00121 -0.00987 -0.00375 -0.01296 1.91492 A60 1.91991 0.00093 0.00243 0.00295 0.00520 1.92512 A61 1.96607 -0.00187 -0.01602 -0.01006 -0.02619 1.93988 A62 1.86675 -0.00066 -0.00645 -0.00145 -0.00825 1.85850 A63 1.88886 0.00339 0.02983 0.00990 0.03908 1.92794 A64 1.89120 -0.00049 0.00108 0.00302 0.00454 1.89573 A65 1.91617 -0.00104 -0.00849 -0.00537 -0.01422 1.90195 A66 1.91436 0.00025 -0.00130 -0.00365 -0.00541 1.90895 A67 1.92903 0.00039 0.00679 0.01228 0.01988 1.94891 A68 1.86590 -0.00024 -0.00420 -0.00249 -0.00661 1.85928 A69 1.92321 0.00093 0.01209 0.00316 0.01525 1.93845 A70 1.91414 -0.00031 -0.00530 -0.00452 -0.01016 1.90398 A71 1.91523 0.00069 0.01124 0.00247 0.01321 1.92844 A72 1.91479 -0.00075 -0.01031 0.00121 -0.00850 1.90629 A73 1.92781 0.00092 0.01194 0.00093 0.01256 1.94037 A74 1.91694 0.00004 -0.00449 -0.00054 -0.00510 1.91185 A75 1.91998 -0.00066 -0.00374 -0.00101 -0.00466 1.91531 A76 1.86862 -0.00028 -0.00513 -0.00320 -0.00839 1.86023 A77 1.95750 -0.00100 -0.00383 -0.01343 -0.01688 1.94063 A78 1.90976 -0.00053 -0.00739 -0.00272 -0.00983 1.89993 A79 1.91411 -0.00017 -0.00651 0.00478 -0.00210 1.91201 A80 1.89773 0.00029 0.00553 0.00392 0.00914 1.90687 A81 1.91783 0.00199 0.01818 0.01000 0.02800 1.94583 A82 1.86448 -0.00055 -0.00600 -0.00207 -0.00833 1.85615 A83 1.96064 -0.00095 -0.00657 0.00083 -0.00630 1.95434 A84 1.96364 0.00166 0.00887 0.01398 0.02269 1.98633 A85 1.93688 -0.00410 -0.03008 -0.02365 -0.05409 1.88279 A86 1.84319 0.00136 0.01863 0.01138 0.02966 1.87285 A87 1.86274 0.00189 0.01144 0.00214 0.01282 1.87555 A88 1.89109 0.00045 0.00067 -0.00374 -0.00300 1.88808 D1 -0.92335 0.00122 -0.00122 0.02524 0.02195 -0.90140 D2 1.17961 0.00171 0.01019 0.02439 0.03331 1.21292 D3 -3.06193 0.00063 -0.00173 0.01244 0.00986 -3.05207 D4 1.17760 -0.00054 -0.01439 0.00775 -0.00742 1.17018 D5 -3.00262 -0.00006 -0.00298 0.00690 0.00393 -2.99869 D6 -0.96099 -0.00113 -0.01490 -0.00505 -0.01951 -0.98050 D7 -3.01965 -0.00072 -0.01795 -0.00147 -0.02105 -3.04069 D8 -0.91668 -0.00024 -0.00654 -0.00231 -0.00969 -0.92638 D9 1.12495 -0.00131 -0.01846 -0.01426 -0.03314 1.09182 D10 0.95165 -0.00337 -0.01236 -0.05987 -0.06780 0.88385 D11 -2.80661 -0.00165 -0.01168 0.04229 0.03517 -2.77143 D12 -1.55092 0.00692 0.04877 0.10119 0.13754 -1.41338 D13 -1.17441 -0.00352 -0.01445 -0.05557 -0.06486 -1.23927 D14 1.35052 -0.00180 -0.01377 0.04659 0.03812 1.38864 D15 2.60621 0.00677 0.04668 0.10549 0.14048 2.74669 D16 3.05341 -0.00205 0.00280 -0.03759 -0.02931 3.02409 D17 -0.70485 -0.00033 0.00348 0.06456 0.07366 -0.63119 D18 0.55084 0.00825 0.06394 0.12347 0.17603 0.72687 D19 0.96943 -0.00066 -0.00866 -0.01100 -0.02035 0.94908 D20 -1.17501 -0.00029 -0.00217 -0.00941 -0.01155 -1.18656 D21 3.09366 -0.00054 -0.00169 -0.01670 -0.01841 3.07525 D22 -1.12864 -0.00022 -0.00978 -0.00421 -0.01468 -1.14331 D23 3.01011 0.00015 -0.00328 -0.00263 -0.00588 3.00423 D24 0.99559 -0.00010 -0.00280 -0.00991 -0.01273 0.98286 D25 3.10325 -0.00052 -0.01003 -0.00465 -0.01567 3.08758 D26 0.95881 -0.00015 -0.00353 -0.00307 -0.00687 0.95194 D27 -1.05570 -0.00040 -0.00305 -0.01035 -0.01373 -1.06943 D28 -0.95135 0.00033 0.01062 -0.00211 0.00900 -0.94234 D29 1.16813 0.00055 0.02092 -0.00519 0.01614 1.18428 D30 -3.09554 0.00113 0.02093 0.00257 0.02408 -3.07147 D31 1.18141 0.00015 0.00392 0.00138 0.00524 1.18665 D32 -2.98229 0.00037 0.01423 -0.00170 0.01238 -2.96992 D33 -0.96278 0.00095 0.01424 0.00606 0.02031 -0.94248 D34 -3.07965 -0.00043 -0.00566 0.00347 -0.00213 -3.08178 D35 -0.96017 -0.00021 0.00465 0.00039 0.00501 -0.95516 D36 1.05934 0.00037 0.00466 0.00815 0.01294 1.07228 D37 0.83581 -0.00010 -0.00923 0.01645 0.00886 0.84467 D38 2.93590 0.00190 0.07022 -0.02526 0.04426 2.98017 D39 -1.17533 0.00202 0.02784 0.02000 0.04785 -1.12749 D40 -1.28196 -0.00157 -0.03245 0.01342 -0.01754 -1.29950 D41 0.81813 0.00043 0.04700 -0.02829 0.01786 0.83599 D42 2.99009 0.00055 0.00462 0.01697 0.02144 3.01153 D43 2.96354 0.00001 -0.01382 0.02406 0.01176 2.97531 D44 -1.21955 0.00201 0.06563 -0.01765 0.04717 -1.17239 D45 0.95240 0.00212 0.02326 0.02761 0.05075 1.00315 D46 -0.88241 0.00238 0.01530 0.03366 0.04635 -0.83606 D47 2.86161 0.00189 0.01010 -0.04895 -0.04403 2.81758 D48 1.56276 -0.00911 -0.09548 -0.10008 -0.18886 1.37390 D49 -3.00511 0.00111 -0.01821 0.04299 0.02142 -2.98369 D50 0.73891 0.00062 -0.02342 -0.03962 -0.06896 0.66995 D51 -0.55994 -0.01037 -0.12899 -0.09075 -0.21379 -0.77373 D52 1.16781 0.00166 0.01194 0.02593 0.03489 1.20270 D53 -1.37135 0.00118 0.00673 -0.05668 -0.05550 -1.42684 D54 -2.67020 -0.00982 -0.09884 -0.10781 -0.20032 -2.87053 D55 3.09643 -0.00147 -0.01143 0.00943 -0.00181 3.09462 D56 0.90638 -0.00057 -0.00067 0.00675 0.00587 0.91226 D57 -1.13553 -0.00176 -0.00657 -0.00407 -0.01049 -1.14602 D58 -1.12784 0.00185 0.04141 0.02095 0.06290 -1.06494 D59 2.96530 0.00275 0.05217 0.01826 0.07059 3.03589 D60 0.92339 0.00156 0.04627 0.00745 0.05422 0.97761 D61 0.93533 -0.00086 0.00832 -0.00077 0.00716 0.94249 D62 -1.25472 0.00004 0.01908 -0.00346 0.01485 -1.23987 D63 2.98655 -0.00114 0.01318 -0.01427 -0.00152 2.98503 D64 0.89097 -0.00072 -0.00504 -0.02224 -0.02601 0.86496 D65 2.96825 0.00152 0.02050 0.00279 0.02455 2.99280 D66 -1.19278 0.00032 0.00584 -0.00927 -0.00250 -1.19528 D67 -1.11287 -0.00205 -0.00365 -0.05116 -0.05620 -1.16907 D68 0.96441 0.00020 0.02189 -0.02612 -0.00564 0.95877 D69 3.08657 -0.00101 0.00722 -0.03818 -0.03269 3.05388 D70 3.07217 -0.00131 -0.03185 -0.00458 -0.03596 3.03622 D71 -1.13373 0.00094 -0.00631 0.02046 0.01460 -1.11913 D72 0.98843 -0.00027 -0.02097 0.00840 -0.01245 0.97598 D73 -2.83306 0.00339 0.07618 -0.02079 0.05330 -2.77976 D74 0.05530 -0.00191 -0.03132 -0.02950 -0.06225 -0.00694 D75 -0.27082 0.00337 0.06571 0.04871 0.11615 -0.15467 D76 2.61754 -0.00194 -0.04178 0.04000 0.00060 2.61814 D77 0.13148 -0.00434 -0.03712 -0.05704 -0.09433 0.03714 D78 -1.99727 -0.00605 -0.07845 -0.03641 -0.11425 -2.11152 D79 2.30597 -0.00506 -0.06905 -0.02407 -0.09216 2.21381 D80 -2.74783 0.00108 0.07285 -0.04823 0.02293 -2.72490 D81 1.40661 -0.00063 0.03152 -0.02760 0.00301 1.40962 D82 -0.57333 0.00036 0.04092 -0.01526 0.02510 -0.54823 D83 1.36547 0.00958 0.08562 0.00296 0.08137 1.44684 D84 -0.76327 0.00787 0.04429 0.02359 0.06145 -0.70182 D85 -2.74321 0.00886 0.05369 0.03593 0.08354 -2.65967 D86 -0.48946 0.00235 0.00248 0.04199 0.03875 -0.45071 D87 -2.69617 0.00122 -0.01247 0.05533 0.03909 -2.65708 D88 1.58212 -0.00053 -0.02821 0.03919 0.00783 1.58995 D89 1.59786 0.00432 0.06411 0.02165 0.08210 1.67995 D90 -0.60885 0.00319 0.04917 0.03500 0.08243 -0.52642 D91 -2.61374 0.00144 0.03342 0.01885 0.05117 -2.56257 D92 -2.65694 0.00362 0.03520 0.03477 0.06658 -2.59036 D93 1.41953 0.00248 0.02025 0.04812 0.06692 1.48646 D94 -0.58536 0.00073 0.00451 0.03198 0.03566 -0.54970 D95 1.00101 -0.00359 -0.04581 -0.00363 -0.05197 0.94904 D96 -3.06505 -0.00299 -0.04425 -0.00164 -0.04659 -3.11164 D97 -1.05274 -0.00208 -0.04458 0.02298 -0.02194 -1.07468 D98 -3.10409 -0.00197 -0.01782 -0.02152 -0.04176 3.13734 D99 -0.88696 -0.00136 -0.01625 -0.01954 -0.03638 -0.92334 D100 1.12534 -0.00046 -0.01658 0.00509 -0.01172 1.11362 D101 -1.07545 -0.00091 -0.00955 -0.00762 -0.02001 -1.09546 D102 1.14167 -0.00030 -0.00798 -0.00564 -0.01463 1.12704 D103 -3.12921 0.00060 -0.00832 0.01899 0.01003 -3.11918 D104 -3.10821 -0.00185 0.00182 -0.03550 -0.03340 3.14158 D105 1.06755 -0.00119 0.00242 -0.02983 -0.02751 1.04004 D106 -0.97225 -0.00011 0.01782 -0.02850 -0.01072 -0.98297 D107 0.94558 -0.00078 -0.00984 0.01013 0.00116 0.94673 D108 -1.16184 -0.00012 -0.00924 0.01581 0.00704 -1.15481 D109 3.08154 0.00096 0.00616 0.01714 0.02383 3.10537 D110 -1.09015 -0.00091 -0.00443 -0.00771 -0.01248 -1.10262 D111 3.08562 -0.00025 -0.00383 -0.00203 -0.00659 3.07902 D112 1.04581 0.00082 0.01158 -0.00071 0.01020 1.05602 D113 -1.04828 -0.00169 -0.01951 0.01462 -0.00347 -1.05174 D114 1.00851 -0.00266 -0.03199 0.01237 -0.01825 0.99026 D115 3.12038 -0.00389 -0.03976 0.01151 -0.02639 3.09399 D116 3.03887 0.00276 0.03078 0.00104 0.03135 3.07021 D117 -1.18753 0.00179 0.01830 -0.00121 0.01656 -1.17097 D118 0.92434 0.00056 0.01053 -0.00207 0.00842 0.93276 D119 1.01079 -0.00001 0.00463 -0.00466 -0.00003 1.01076 D120 3.06758 -0.00098 -0.00786 -0.00691 -0.01482 3.05277 D121 -1.10373 -0.00221 -0.01562 -0.00777 -0.02295 -1.12669 D122 -3.12450 -0.00055 -0.00682 -0.00171 -0.00871 -3.13321 D123 1.11328 0.00020 0.00408 0.00661 0.01051 1.12378 D124 -0.99935 0.00018 0.00715 0.00674 0.01398 -0.98537 D125 1.02205 -0.00018 -0.00499 0.00267 -0.00197 1.02007 D126 -1.02336 0.00057 0.00590 0.01099 0.01724 -1.00612 D127 -3.13599 0.00055 0.00898 0.01111 0.02071 -3.11527 D128 -0.99631 -0.00094 -0.01348 -0.00243 -0.01590 -1.01222 D129 -3.04172 -0.00018 -0.00258 0.00590 0.00331 -3.03841 D130 1.12884 -0.00021 0.00049 0.00602 0.00678 1.13562 D131 1.01549 0.00014 -0.01014 -0.00393 -0.01471 1.00078 D132 -1.09211 0.00013 -0.00523 -0.00558 -0.01130 -1.10341 D133 3.13518 0.00037 0.00011 -0.00296 -0.00331 3.13187 D134 3.13649 -0.00029 -0.00836 -0.00046 -0.00877 3.12771 D135 1.02889 -0.00031 -0.00345 -0.00211 -0.00537 1.02352 D136 -1.02701 -0.00006 0.00190 0.00051 0.00262 -1.02438 D137 -1.09727 -0.00021 -0.00945 -0.00433 -0.01400 -1.11127 D138 3.07832 -0.00023 -0.00454 -0.00597 -0.01059 3.06773 D139 1.02242 0.00002 0.00081 -0.00336 -0.00260 1.01982 D140 -0.99902 0.00150 0.01957 0.00909 0.02777 -0.97126 D141 1.11533 0.00038 0.01159 -0.00028 0.01085 1.12618 D142 -3.13287 0.00100 0.01760 0.00508 0.02238 -3.11050 D143 1.10727 0.00104 0.01113 0.01180 0.02235 1.12961 D144 -3.06156 -0.00008 0.00315 0.00243 0.00542 -3.05614 D145 -1.02658 0.00054 0.00916 0.00779 0.01695 -1.00963 D146 -3.12341 0.00033 -0.00011 0.00697 0.00641 -3.11701 D147 -1.00905 -0.00079 -0.00809 -0.00240 -0.01052 -1.01957 D148 1.02592 -0.00018 -0.00207 0.00296 0.00102 1.02694 Item Value Threshold Converged? Maximum Force 0.045545 0.000450 NO RMS Force 0.004443 0.000300 NO Maximum Displacement 0.461330 0.001800 NO RMS Displacement 0.072294 0.001200 NO Predicted change in Energy=-3.853163D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035216 0.020385 -0.110597 2 6 0 0.001496 -0.055829 1.430926 3 6 0 1.412766 -0.004570 2.022866 4 6 0 2.207962 1.220699 1.544453 5 6 0 2.276022 1.363065 -0.008847 6 6 0 0.860825 1.202458 -0.595597 7 6 0 0.643963 1.656451 -1.830979 8 6 0 1.623189 2.489959 -2.640156 9 6 0 2.989865 2.781987 -1.975949 10 6 0 2.891292 2.739828 -0.434895 11 6 0 4.249919 3.074445 0.214881 12 1 0 4.140792 3.109970 1.294071 13 1 0 4.975227 2.287133 0.002738 14 6 0 4.804729 4.409256 -0.314122 15 1 0 5.761536 4.605403 0.157971 16 1 0 4.139436 5.221187 -0.016403 17 6 0 4.935300 4.402360 -1.844402 18 6 0 3.580199 4.104577 -2.497450 19 1 0 2.884086 4.916363 -2.269814 20 1 0 3.660505 4.064945 -3.582325 21 1 0 5.657908 3.640505 -2.139748 22 1 0 5.317619 5.349791 -2.209365 23 1 0 2.192053 3.515319 -0.108882 24 1 0 3.670828 1.988996 -2.272694 25 1 0 1.130605 3.428366 -2.883355 26 1 0 1.753261 1.986475 -3.596183 27 1 0 -0.111568 1.116403 -2.372070 28 35 0 -0.407480 2.885003 -0.455622 29 6 0 3.062506 0.162343 -0.609568 30 1 0 2.702844 -0.787556 -0.232093 31 1 0 3.027047 0.113533 -1.691849 32 1 0 4.098543 0.260020 -0.309497 33 1 0 1.772059 2.134276 1.953406 34 1 0 3.216088 1.165157 1.937493 35 1 0 1.945241 -0.917800 1.760744 36 1 0 1.365382 0.008158 3.106216 37 1 0 -0.591302 0.783073 1.797918 38 1 0 -0.516119 -0.955466 1.741289 39 1 0 0.490954 -0.868746 -0.541598 40 1 0 -0.974045 0.085167 -0.503764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543775 0.000000 3 C 2.539672 1.531243 0.000000 4 C 2.983415 2.551647 1.537042 0.000000 5 C 2.614259 3.042971 2.596824 1.561295 0.000000 6 C 1.521233 2.535454 2.935627 2.528819 1.540407 7 C 2.450918 3.739611 4.266401 3.745600 2.463708 8 C 3.875450 5.068000 5.292516 4.411794 2.935961 9 C 4.453755 5.346994 5.122759 3.929660 2.528320 10 C 3.956983 4.432596 3.969679 2.586989 1.567020 11 C 5.215069 5.415393 4.560546 3.061655 2.622050 12 H 5.326761 5.212943 4.204001 2.714382 2.868212 13 H 5.436424 5.680422 4.692968 3.342443 2.853024 14 C 6.484741 6.786253 6.037283 4.512693 3.970747 15 H 7.340658 7.518349 6.606170 5.099652 4.763339 16 H 6.625846 6.860335 6.237137 4.708585 4.284562 17 C 6.798426 7.412533 6.839959 5.389405 4.436027 18 C 5.911395 6.748943 6.481984 5.151386 3.925546 19 H 6.062085 6.835751 6.693838 5.353851 4.255308 20 H 6.446244 7.449953 7.282269 6.040154 4.688996 21 H 6.988375 7.642486 6.973891 5.597404 4.600502 22 H 7.791738 8.410328 7.863132 6.388312 5.476092 23 H 4.106886 4.463479 4.188228 2.828260 2.156214 24 H 4.665594 5.600188 5.246426 4.159432 2.731717 25 H 4.527957 5.659286 5.994637 5.063593 3.720248 26 H 4.355054 5.701887 5.971090 5.217213 3.678437 27 H 2.517352 3.981167 4.784939 4.553048 3.368419 28 Br 2.919085 3.517786 4.219696 3.689274 3.117224 29 C 3.071418 3.685240 3.111143 2.547581 1.556006 30 H 2.789941 3.255509 2.713339 2.726557 2.203903 31 H 3.385274 4.351364 4.052032 3.517153 2.226626 32 H 4.075244 4.462581 3.566977 2.816795 2.151437 33 H 3.427137 2.864339 2.169926 1.091731 2.167760 34 H 3.952610 3.475776 2.151167 1.083459 2.170515 35 H 2.833780 2.151725 1.089140 2.165405 2.905721 36 H 3.481002 2.161221 1.084460 2.149255 3.516910 37 H 2.148639 1.090802 2.165011 2.844580 3.438362 38 H 2.164657 1.083328 2.168891 3.492142 4.029220 39 H 1.088123 2.188893 2.858848 3.415480 2.907107 40 H 1.085073 2.171310 3.476892 3.950923 3.527166 6 7 8 9 10 6 C 0.000000 7 C 1.333907 0.000000 8 C 2.533590 1.519337 0.000000 9 C 2.988828 2.605975 1.547338 0.000000 10 C 2.551888 2.858890 2.556110 1.544779 0.000000 11 C 3.955651 4.381686 3.923336 2.544210 1.542739 12 H 4.238824 4.909834 4.711781 3.482131 2.165081 13 H 4.296840 4.745538 4.273428 2.846357 2.176980 14 C 5.090890 5.214477 4.383644 2.950154 2.542207 15 H 6.013724 6.232320 5.424992 3.944696 3.474214 16 H 5.218710 5.312096 4.546997 3.333321 2.808939 17 C 5.329187 5.094681 3.906479 2.535277 2.988091 18 C 4.408439 3.880591 2.541111 1.539384 2.567346 19 H 4.548591 3.979668 2.759430 2.157107 2.846802 20 H 4.995256 4.238818 2.742065 2.162448 3.500562 21 H 5.598257 5.401061 4.225296 2.807550 3.372225 22 H 6.298225 5.968836 4.691806 3.473693 3.980919 23 H 2.712635 2.969444 2.789681 2.158755 1.093895 24 H 3.365623 3.076949 2.139818 1.086556 2.132823 25 H 3.203324 2.117546 1.087379 2.167496 3.093390 26 H 3.227172 2.110783 1.088303 2.187964 3.443313 27 H 2.027020 1.074829 2.228880 3.542593 3.924962 28 Br 2.111670 2.122847 3.008631 3.723434 3.302031 29 C 2.435043 3.094116 3.407744 2.955470 2.589064 30 H 2.735933 3.573318 4.207912 3.983096 3.538232 31 H 2.660835 2.842365 2.918476 2.683792 2.914754 32 H 3.384208 4.024805 4.065953 3.219712 2.760911 33 H 2.862874 3.977749 4.609716 4.164422 2.706171 34 H 3.459076 4.588963 5.024669 4.240324 2.865887 35 H 3.350194 4.606579 5.575344 5.361207 4.369678 36 H 3.922289 5.254827 6.264709 6.013440 4.725451 37 H 2.830807 3.931610 5.245371 5.573373 4.576331 38 H 3.466071 4.574823 5.970314 6.330746 5.477357 39 H 2.104663 2.839460 4.119077 4.650781 4.335299 40 H 2.150237 2.616941 4.134346 5.015251 4.689649 11 12 13 14 15 11 C 0.000000 12 H 1.085275 0.000000 13 H 1.091301 1.743813 0.000000 14 C 1.539278 2.171461 2.152411 0.000000 15 H 2.152222 2.480697 2.452908 1.084816 0.000000 16 H 2.161989 2.484870 3.050833 1.091093 1.743791 17 C 2.544357 3.485904 2.808506 1.535856 2.175636 18 C 2.977656 3.959690 3.391187 2.521751 3.472798 19 H 3.381105 4.188513 4.055886 2.787608 3.777639 20 H 3.968283 4.992182 4.212100 3.479792 4.323915 21 H 2.801273 3.791335 2.624483 2.156803 2.494249 22 H 3.492013 4.321549 3.793482 2.177065 2.521003 23 H 2.129320 2.435193 3.044168 2.768993 3.741752 24 H 2.775172 3.768191 2.639685 3.313517 4.138210 25 H 4.410719 5.158826 4.940958 4.589367 5.663974 26 H 4.684143 5.556719 4.839803 5.094434 6.084302 27 H 5.435882 5.957975 5.734615 6.264823 7.284750 28 Br 4.709228 4.878403 5.435171 5.432356 6.433742 29 C 3.251154 3.670837 2.923723 4.599880 5.254966 30 H 4.184290 4.425786 3.830481 5.606381 6.212227 31 H 3.728007 4.374332 3.375140 4.848868 5.574600 32 H 2.866858 3.270386 2.230527 4.208904 4.676155 33 H 3.169571 2.645297 3.753500 4.417500 5.024539 34 H 2.771567 2.247524 2.845467 4.256493 4.634793 35 H 4.862022 4.610982 4.747947 6.392125 6.902084 36 H 5.107101 4.539603 5.277905 6.549616 7.010919 37 H 5.585142 5.297265 6.039132 6.835720 7.593299 38 H 6.425358 6.197951 6.609985 7.830478 8.534584 39 H 5.500076 5.702734 5.510407 6.820389 7.631169 40 H 6.061521 6.208317 6.363886 7.219968 8.138703 16 17 18 19 20 16 H 0.000000 17 C 2.155332 0.000000 18 C 2.777618 1.533442 0.000000 19 H 2.597438 2.157000 1.093337 0.000000 20 H 3.779162 2.181588 1.088564 1.746546 0.000000 21 H 3.051705 1.090786 2.158747 3.055947 2.500159 22 H 2.492737 1.084893 2.156892 2.472569 2.506367 23 H 2.590528 3.365156 2.824789 2.666733 3.810938 24 H 3.969572 2.758016 2.129416 3.031246 2.454547 25 H 4.526221 4.062486 2.570349 2.380181 2.700775 26 H 5.382566 4.362409 3.005208 3.409144 2.820959 27 H 6.361560 6.045396 4.751215 4.839844 4.938334 28 Br 5.130800 5.725066 4.643060 4.272251 5.264697 29 C 5.206104 4.796865 4.401513 5.038745 4.942184 30 H 6.181853 5.875256 5.462103 6.059691 5.973937 31 H 5.489322 4.696673 4.108942 4.839592 4.425926 32 H 4.969985 4.496118 4.453812 5.196083 5.037929 33 H 4.360463 5.438166 5.192454 5.178050 6.159385 34 H 4.595830 5.266679 5.333057 5.646522 6.250973 35 H 6.757211 7.088133 6.784510 7.152922 7.504549 36 H 6.679954 7.520767 7.286092 7.436305 8.152403 37 H 6.735614 7.543809 6.847189 6.760832 7.602338 38 H 7.931880 8.442834 7.768576 7.882178 8.425531 39 H 7.118604 7.016699 6.172741 6.494713 6.605556 40 H 7.263877 7.440149 6.393089 6.429974 6.840703 21 22 23 24 25 21 H 0.000000 22 H 1.744220 0.000000 23 H 4.018984 4.188852 0.000000 24 H 2.587208 3.743111 3.032907 0.000000 25 H 4.592867 4.655881 2.971857 2.982856 0.000000 26 H 4.483669 5.093114 3.832907 2.329956 1.724783 27 H 6.301739 6.886517 4.022871 3.883016 2.673869 28 Br 6.340031 6.475150 2.697239 4.553809 2.924865 29 C 4.601649 5.878308 3.500118 2.544151 4.423715 30 H 5.655022 6.957995 4.334839 3.579146 5.222559 31 H 4.422847 5.738723 3.843846 2.066203 4.000537 32 H 4.148387 5.567891 3.777820 2.650743 5.046961 33 H 5.841443 6.343438 2.517281 4.635338 5.047810 34 H 5.358519 6.254921 3.280177 4.314068 5.719434 35 H 7.055202 8.149687 4.817568 5.262674 6.412523 36 H 7.690244 8.509326 4.829121 6.178306 6.901297 37 H 7.919769 8.475175 4.341442 6.015803 5.645959 38 H 8.619977 9.454970 5.544840 6.504802 6.581567 39 H 7.041650 8.046636 4.722394 4.612481 4.935398 40 H 7.700628 8.379164 4.684662 5.322455 4.611831 26 27 28 29 30 26 H 0.000000 27 H 2.394381 0.000000 28 Br 3.916539 2.624554 0.000000 29 C 3.736502 3.753850 4.413319 0.000000 30 H 4.462517 4.015654 4.817860 1.083583 0.000000 31 H 2.959211 3.364424 4.583151 1.083961 1.745840 32 H 4.391276 4.765778 5.216909 1.083031 1.746821 33 H 5.551589 4.826371 3.334276 3.481754 3.765617 34 H 5.782387 5.444999 4.670666 2.741668 2.963716 35 H 6.096584 5.044661 4.990881 2.834320 2.135960 36 H 6.999024 5.781108 4.909783 4.087915 3.683242 37 H 6.003455 4.210707 3.087125 4.419457 4.176029 38 H 6.503362 4.623422 4.425768 4.425222 3.779439 39 H 4.367630 2.766673 3.860726 2.771398 2.234915 40 H 4.540509 2.301713 2.856991 4.038675 3.788795 31 32 33 34 35 31 H 0.000000 32 H 1.755124 0.000000 33 H 4.352733 3.747812 0.000000 34 H 3.783355 2.578171 1.739156 0.000000 35 H 3.762227 3.210898 3.063050 2.446426 0.000000 36 H 5.078746 4.381860 2.452495 2.475817 1.733184 37 H 5.071410 5.168116 2.726793 3.829058 3.054243 38 H 5.048091 5.194058 3.850618 4.297082 2.461726 39 H 2.952917 3.787174 4.109065 4.208207 2.723626 40 H 4.173857 5.079317 4.216351 4.968232 3.828338 36 37 38 39 40 36 H 0.000000 37 H 2.478053 0.000000 38 H 2.516276 1.741085 0.000000 39 H 3.852289 3.061554 2.496656 0.000000 40 H 4.302418 2.435427 2.516521 1.748600 0.000000 Stoichiometry C15H24Br(1+) Framework group C1[X(C15H24Br)] Deg. of freedom 114 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 -2.607995 0.264481 0.934743 2 6 0 -3.208501 1.193488 -0.142094 3 6 0 -2.298542 2.394954 -0.412573 4 6 0 -0.864495 1.977704 -0.775767 5 6 0 -0.198051 1.029127 0.270033 6 6 0 -1.171346 -0.115553 0.609529 7 6 0 -0.667779 -1.213601 1.175232 8 6 0 0.812969 -1.510582 1.341284 9 6 0 1.792380 -0.417821 0.850487 10 6 0 1.160285 0.453069 -0.257823 11 6 0 2.161279 1.510420 -0.767785 12 1 0 1.722537 2.061943 -1.593103 13 1 0 2.372342 2.240696 0.015215 14 6 0 3.486225 0.857460 -1.200843 15 1 0 4.165014 1.630948 -1.544044 16 1 0 3.304952 0.202444 -2.054411 17 6 0 4.112997 0.038038 -0.063056 18 6 0 3.135562 -1.037972 0.425072 19 1 0 2.954729 -1.753498 -0.381593 20 1 0 3.551866 -1.608674 1.253301 21 1 0 4.364408 0.704396 0.763124 22 1 0 5.040940 -0.426352 -0.379686 23 1 0 0.923559 -0.187633 -1.112263 24 1 0 1.995525 0.237792 1.692809 25 1 0 1.019748 -2.442718 0.820940 26 1 0 0.974800 -1.735953 2.393626 27 1 0 -1.351602 -1.726003 1.827219 28 35 0 -1.296796 -1.686097 -0.796460 29 6 0 -0.026523 1.780194 1.621932 30 1 0 -0.942660 2.267341 1.934235 31 1 0 0.294766 1.143713 2.438411 32 1 0 0.720188 2.551908 1.481090 33 1 0 -0.853128 1.478923 -1.746831 34 1 0 -0.253469 2.865679 -0.885449 35 1 0 -2.286146 3.040397 0.464625 36 1 0 -2.703345 2.999056 -1.217090 37 1 0 -3.343464 0.610654 -1.054200 38 1 0 -4.196221 1.516894 0.163549 39 1 0 -2.583362 0.750019 1.908220 40 1 0 -3.214907 -0.629021 1.038163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6258090 0.3558686 0.2852616 Standard basis: 6-31G(d) (6D, 7F) There are 303 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 599 primitive gaussians, 303 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1675.4915868857 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 303 RedAO= T EigKep= 7.17D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556291/Gau-32474.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999271 0.033326 -0.004173 0.018173 Ang= 4.38 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -3157.48975671 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0067 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 0.000789276 0.007023634 0.014742673 2 6 0.005550448 0.002718788 -0.005789414 3 6 -0.001127102 0.003710615 -0.004514723 4 6 -0.004571040 -0.003453657 -0.007680508 5 6 -0.007644484 0.005463941 0.015457846 6 6 0.038054388 -0.055167369 0.099817230 7 6 -0.012837369 0.049947654 -0.100778117 8 6 0.000073938 -0.002929365 0.004841060 9 6 -0.004253937 0.005339518 0.001054203 10 6 0.002471517 -0.007010127 -0.004348012 11 6 -0.002900138 0.000513201 -0.006831514 12 1 -0.000060034 0.001977602 0.006208142 13 1 0.003111946 -0.003745415 -0.001392838 14 6 -0.003531246 -0.004122659 -0.003275775 15 1 0.006687328 0.001543462 0.002031158 16 1 -0.003154655 0.003992116 0.002000530 17 6 -0.005265974 -0.003847893 0.003657646 18 6 -0.000340501 -0.002643089 0.005919212 19 1 -0.002817225 0.003733904 0.001027722 20 1 0.001823405 -0.000371288 -0.005646635 21 1 0.003771072 -0.003581613 -0.002112067 22 1 0.002418874 0.006481474 -0.001105265 23 1 -0.001726601 0.002417306 0.001089943 24 1 0.005050581 -0.003111853 -0.002264218 25 1 -0.003965143 0.004229548 -0.002873766 26 1 0.000132231 -0.003763413 -0.005580138 27 1 -0.011109658 0.001744311 -0.011946490 28 35 -0.005708651 0.005590070 0.000964716 29 6 -0.002848548 0.001333184 0.003855540 30 1 -0.000931948 -0.004114644 0.002382778 31 1 0.000068795 -0.000184848 -0.006336208 32 1 0.007358633 0.000329402 0.000754311 33 1 -0.002958170 0.003294493 0.001510434 34 1 0.006958116 -0.000378998 0.001578924 35 1 0.002621566 -0.004390813 -0.000386771 36 1 -0.001385777 0.000464848 0.007188918 37 1 -0.002287863 0.003777999 0.001711556 38 1 -0.003202259 -0.006695471 0.000975639 39 1 0.003266166 -0.005846243 -0.001357657 40 1 -0.005579959 -0.000268310 -0.004550069 ------------------------------------------------------------------- Cartesian Forces: Max 0.100778117 RMS 0.015717501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108715010 RMS 0.007472285 Search for a local minimum. Step number 3 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.28D-02 DEPred=-3.85D-02 R= 3.32D-01 Trust test= 3.32D-01 RLast= 9.98D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00410 0.00445 0.00468 0.00526 Eigenvalues --- 0.00595 0.00602 0.00993 0.01435 0.01721 Eigenvalues --- 0.01784 0.02153 0.02319 0.02793 0.02916 Eigenvalues --- 0.03207 0.03319 0.03662 0.03752 0.03980 Eigenvalues --- 0.04029 0.04146 0.04348 0.04595 0.04652 Eigenvalues --- 0.04732 0.04780 0.04807 0.04852 0.04941 Eigenvalues --- 0.05070 0.05138 0.05233 0.05501 0.05519 Eigenvalues --- 0.05674 0.05699 0.05828 0.06700 0.06817 Eigenvalues --- 0.07135 0.07595 0.07986 0.08038 0.08067 Eigenvalues --- 0.08108 0.08162 0.08174 0.08281 0.08303 Eigenvalues --- 0.08459 0.08559 0.09044 0.09794 0.10315 Eigenvalues --- 0.11087 0.12019 0.12088 0.12161 0.13157 Eigenvalues --- 0.13644 0.14978 0.15215 0.15377 0.15999 Eigenvalues --- 0.16001 0.16009 0.16696 0.17231 0.19470 Eigenvalues --- 0.19738 0.20190 0.20999 0.22491 0.25302 Eigenvalues --- 0.26051 0.26806 0.26966 0.27162 0.27572 Eigenvalues --- 0.27863 0.28187 0.28669 0.28701 0.28732 Eigenvalues --- 0.28839 0.29046 0.29609 0.30121 0.31601 Eigenvalues --- 0.31868 0.31877 0.31894 0.31904 0.31927 Eigenvalues --- 0.31938 0.31952 0.31971 0.31989 0.32004 Eigenvalues --- 0.32049 0.32063 0.32089 0.32097 0.32112 Eigenvalues --- 0.32122 0.32160 0.32168 0.32178 0.32326 Eigenvalues --- 0.32355 0.32458 0.33365 0.37604 RFO step: Lambda=-2.41360269D-02 EMin= 2.30100691D-03 Quartic linear search produced a step of -0.36112. Iteration 1 RMS(Cart)= 0.05657033 RMS(Int)= 0.00572648 Iteration 2 RMS(Cart)= 0.01083461 RMS(Int)= 0.00083383 Iteration 3 RMS(Cart)= 0.00006344 RMS(Int)= 0.00083182 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00083182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91731 -0.00294 -0.00506 0.00143 -0.00340 2.91391 R2 2.87471 0.00322 -0.00334 0.00722 0.00352 2.87824 R3 2.05625 0.00668 0.01075 0.00169 0.01244 2.06869 R4 2.05049 0.00682 0.01294 -0.00039 0.01254 2.06304 R5 2.89363 -0.00029 0.00154 0.00209 0.00389 2.89751 R6 2.06132 0.00473 0.01121 -0.00238 0.00882 2.07014 R7 2.04719 0.00737 0.01435 -0.00067 0.01369 2.06088 R8 2.90459 -0.00034 0.00203 -0.00030 0.00210 2.90669 R9 2.05818 0.00506 0.01086 -0.00137 0.00949 2.06767 R10 2.04933 0.00725 0.01393 -0.00040 0.01353 2.06286 R11 2.95042 -0.00240 -0.00473 -0.00265 -0.00759 2.94283 R12 2.06307 0.00450 0.01069 -0.00240 0.00830 2.07137 R13 2.04744 0.00707 0.01337 -0.00021 0.01316 2.06060 R14 2.91095 -0.00472 -0.00138 -0.01512 -0.01704 2.89390 R15 2.96124 0.00332 -0.00197 0.01140 0.01020 2.97144 R16 2.94043 0.00362 -0.00795 0.01593 0.00798 2.94841 R17 2.52072 0.10872 0.21545 0.09024 0.30763 2.82835 R18 3.99048 0.00587 -0.10691 0.15080 0.04667 4.03714 R19 2.87113 -0.00717 0.00675 -0.02581 -0.01875 2.85238 R20 2.03113 0.01295 0.01640 0.00719 0.02358 2.05472 R21 4.01160 0.00800 -0.10308 0.11237 0.00526 4.01686 R22 2.92404 0.00612 -0.00015 0.01045 0.01045 2.93449 R23 2.05485 0.00609 0.01120 0.00016 0.01136 2.06621 R24 2.05660 0.00666 0.01134 0.00105 0.01239 2.06898 R25 2.91921 0.01277 0.00133 0.02503 0.02453 2.94374 R26 2.90901 0.00019 0.00245 -0.00112 0.00112 2.91014 R27 2.05329 0.00605 0.01291 -0.00193 0.01098 2.06427 R28 2.91535 0.00017 0.00140 -0.00045 0.00077 2.91612 R29 2.06716 0.00314 0.00692 0.00061 0.00753 2.07469 R30 2.05087 0.00624 0.01255 -0.00091 0.01164 2.06251 R31 2.06226 0.00504 0.00978 -0.00043 0.00935 2.07161 R32 2.90881 -0.00017 -0.00254 0.00115 -0.00118 2.90764 R33 2.05000 0.00706 0.01394 -0.00081 0.01312 2.06313 R34 2.06187 0.00544 0.01081 -0.00067 0.01014 2.07201 R35 2.90235 -0.00282 -0.00218 -0.00280 -0.00429 2.89806 R36 2.89779 0.00028 -0.00071 0.00047 -0.00004 2.89774 R37 2.06129 0.00557 0.01075 -0.00032 0.01043 2.07172 R38 2.05015 0.00688 0.01385 -0.00106 0.01279 2.06294 R39 2.06611 0.00478 0.00972 -0.00081 0.00891 2.07502 R40 2.05709 0.00578 0.01209 -0.00126 0.01083 2.06792 R41 2.04768 0.00475 0.01201 -0.00311 0.00889 2.05657 R42 2.04839 0.00633 0.01260 -0.00111 0.01149 2.05988 R43 2.04663 0.00728 0.01246 0.00089 0.01335 2.05998 A1 1.94827 0.00195 -0.01791 0.02418 0.00565 1.95392 A2 1.94370 -0.00172 0.00066 -0.00759 -0.00683 1.93688 A3 1.92244 0.00100 -0.00031 0.01164 0.01157 1.93401 A4 1.85600 0.00059 0.01755 -0.02706 -0.00951 1.84649 A5 1.92079 -0.00202 -0.00290 0.00789 0.00555 1.92634 A6 1.87007 0.00007 0.00376 -0.01161 -0.00784 1.86223 A7 1.94360 -0.00110 -0.00284 0.01029 0.00784 1.95144 A8 1.88584 -0.00003 0.00564 -0.00996 -0.00433 1.88151 A9 1.91506 0.00025 0.00180 -0.00660 -0.00500 1.91006 A10 1.92311 0.00088 -0.00485 0.00339 -0.00174 1.92137 A11 1.93630 -0.00009 -0.00290 0.00610 0.00325 1.93954 A12 1.85732 0.00016 0.00356 -0.00435 -0.00068 1.85663 A13 1.96403 -0.00109 0.00066 -0.00560 -0.00470 1.95933 A14 1.90655 0.00033 -0.00072 0.00510 0.00427 1.91083 A15 1.92442 -0.00005 -0.00436 0.00253 -0.00186 1.92257 A16 1.91832 -0.00018 0.00254 -0.00226 0.00030 1.91861 A17 1.90095 0.00122 0.00152 0.00078 0.00215 1.90309 A18 1.84588 -0.00017 0.00031 -0.00023 0.00013 1.84601 A19 1.98767 0.00159 0.00441 -0.00228 0.00174 1.98941 A20 1.92188 -0.00057 -0.01079 0.00901 -0.00157 1.92031 A21 1.90456 -0.00036 -0.00639 0.01392 0.00765 1.91222 A22 1.88996 -0.00081 0.00187 -0.00388 -0.00196 1.88800 A23 1.90183 -0.00060 0.00556 -0.01185 -0.00616 1.89567 A24 1.85305 0.00070 0.00549 -0.00554 0.00004 1.85309 A25 1.90646 0.00103 -0.01954 0.02781 0.00839 1.91485 A26 1.94735 0.00065 0.00366 0.00070 0.00466 1.95201 A27 1.91321 -0.00041 0.00314 -0.00865 -0.00579 1.90741 A28 1.92705 -0.00099 -0.00167 0.00246 0.00116 1.92820 A29 1.80992 0.00056 0.01949 -0.02718 -0.00820 1.80172 A30 1.95471 -0.00082 -0.00481 0.00389 -0.00093 1.95378 A31 2.04675 -0.00263 0.01818 -0.02510 -0.00583 2.04092 A32 2.06179 0.01138 -0.01028 0.05457 0.04221 2.10400 A33 1.84631 -0.00018 0.02483 -0.03897 -0.01049 1.83581 A34 2.05629 -0.00555 -0.02390 0.03658 0.00895 2.06524 A35 2.03027 0.00787 0.01643 -0.04103 -0.02265 2.00762 A36 2.18362 -0.00840 -0.02830 -0.00035 -0.02885 2.15477 A37 1.99271 0.01286 0.01834 0.01757 0.03704 2.02975 A38 2.04944 -0.00349 0.02035 -0.03631 -0.01559 2.03385 A39 1.92494 0.01108 -0.01392 0.05658 0.04387 1.96881 A40 1.84292 0.00013 0.01285 -0.01198 -0.00017 1.84275 A41 2.03105 -0.00044 0.00208 -0.00495 -0.00264 2.02841 A42 1.87611 0.00035 -0.01400 0.02608 0.01046 1.88657 A43 1.86616 -0.00141 0.01183 -0.02853 -0.01530 1.85085 A44 1.91054 -0.00085 0.00180 0.00248 0.00527 1.91581 A45 1.93781 0.00272 -0.00906 0.01944 0.00927 1.94709 A46 1.83063 -0.00044 0.00806 -0.01596 -0.00800 1.82263 A47 1.94627 0.00660 0.01830 0.00497 0.02275 1.96902 A48 1.93418 -0.00561 -0.01146 -0.01231 -0.02401 1.91017 A49 1.87399 0.00097 0.00086 0.00570 0.00725 1.88124 A50 1.96695 -0.00161 -0.00357 -0.00661 -0.00954 1.95741 A51 1.86766 -0.00036 0.00002 0.00691 0.00601 1.87367 A52 1.86939 0.00008 -0.00486 0.00270 -0.00180 1.86760 A53 1.89680 0.01263 0.01628 0.04340 0.05884 1.95564 A54 2.00626 -0.00867 -0.00958 -0.01995 -0.02990 1.97636 A55 1.86590 -0.00087 0.00499 -0.02084 -0.01497 1.85093 A56 1.93698 -0.00227 -0.00229 -0.00326 -0.00499 1.93198 A57 1.89521 -0.00373 -0.00710 -0.00800 -0.01493 1.88028 A58 1.85839 0.00267 -0.00293 0.00677 0.00331 1.86170 A59 1.91492 0.00113 0.00468 -0.00546 -0.00088 1.91404 A60 1.92512 -0.00125 -0.00188 -0.00106 -0.00289 1.92223 A61 1.93988 0.00122 0.00946 -0.00384 0.00543 1.94531 A62 1.85850 0.00053 0.00298 -0.00137 0.00169 1.86019 A63 1.92794 -0.00345 -0.01411 0.00302 -0.01060 1.91734 A64 1.89573 0.00176 -0.00164 0.00898 0.00706 1.90280 A65 1.90195 0.00037 0.00513 -0.00168 0.00353 1.90548 A66 1.90895 -0.00101 0.00195 -0.00647 -0.00425 1.90471 A67 1.94891 0.00172 -0.00718 0.01261 0.00503 1.95394 A68 1.85928 0.00027 0.00239 -0.00572 -0.00337 1.85591 A69 1.93845 -0.00111 -0.00551 0.00525 -0.00019 1.93826 A70 1.90398 -0.00032 0.00367 -0.00506 -0.00127 1.90271 A71 1.92844 0.00109 -0.00477 0.00786 0.00311 1.93155 A72 1.90629 0.00037 0.00307 0.00050 0.00342 1.90971 A73 1.94037 -0.00141 -0.00454 -0.00021 -0.00462 1.93576 A74 1.91185 -0.00076 0.00184 -0.00387 -0.00191 1.90994 A75 1.91531 0.00047 0.00168 0.00114 0.00274 1.91805 A76 1.86023 0.00021 0.00303 -0.00601 -0.00297 1.85725 A77 1.94063 0.00022 0.00609 -0.00155 0.00435 1.94498 A78 1.89993 0.00007 0.00355 -0.00308 0.00038 1.90031 A79 1.91201 0.00044 0.00076 -0.00380 -0.00292 1.90910 A80 1.90687 0.00110 -0.00330 0.00704 0.00362 1.91050 A81 1.94583 -0.00208 -0.01011 0.00375 -0.00606 1.93977 A82 1.85615 0.00031 0.00301 -0.00249 0.00058 1.85673 A83 1.95434 -0.00006 0.00227 -0.00011 0.00232 1.95666 A84 1.98633 -0.00013 -0.00819 0.01102 0.00285 1.98918 A85 1.88279 0.00125 0.01953 -0.02327 -0.00365 1.87915 A86 1.87285 0.00030 -0.01071 0.01990 0.00927 1.88212 A87 1.87555 -0.00052 -0.00463 0.00067 -0.00372 1.87183 A88 1.88808 -0.00092 0.00109 -0.00905 -0.00800 1.88009 D1 -0.90140 -0.00142 -0.00793 0.02089 0.01328 -0.88812 D2 1.21292 -0.00103 -0.01203 0.02493 0.01311 1.22603 D3 -3.05207 -0.00072 -0.00356 0.01072 0.00729 -3.04478 D4 1.17018 -0.00054 0.00268 -0.00232 0.00047 1.17065 D5 -2.99869 -0.00015 -0.00142 0.00171 0.00030 -2.99839 D6 -0.98050 0.00016 0.00705 -0.01249 -0.00552 -0.98602 D7 -3.04069 -0.00089 0.00760 -0.01405 -0.00620 -3.04689 D8 -0.92638 -0.00050 0.00350 -0.01002 -0.00637 -0.93274 D9 1.09182 -0.00019 0.01197 -0.02423 -0.01219 1.07963 D10 0.88385 0.00102 0.02448 -0.03263 -0.00939 0.87446 D11 -2.77143 0.00575 -0.01270 0.11008 0.09652 -2.67491 D12 -1.41338 -0.00764 -0.04967 0.08254 0.03598 -1.37739 D13 -1.23927 0.00161 0.02342 -0.02007 0.00180 -1.23747 D14 1.38864 0.00634 -0.01376 0.12263 0.10771 1.49635 D15 2.74669 -0.00705 -0.05073 0.09509 0.04717 2.79387 D16 3.02409 0.00222 0.01059 0.00442 0.01345 3.03754 D17 -0.63119 0.00694 -0.02660 0.14712 0.11936 -0.51183 D18 0.72687 -0.00644 -0.06357 0.11958 0.05882 0.78569 D19 0.94908 -0.00097 0.00735 -0.02493 -0.01749 0.93159 D20 -1.18656 -0.00024 0.00417 -0.02189 -0.01772 -1.20428 D21 3.07525 -0.00019 0.00665 -0.02599 -0.01930 3.05596 D22 -1.14331 -0.00080 0.00530 -0.02136 -0.01598 -1.15930 D23 3.00423 -0.00007 0.00212 -0.01832 -0.01621 2.98802 D24 0.98286 -0.00002 0.00460 -0.02242 -0.01779 0.96507 D25 3.08758 -0.00149 0.00566 -0.02186 -0.01605 3.07153 D26 0.95194 -0.00076 0.00248 -0.01882 -0.01628 0.93566 D27 -1.06943 -0.00071 0.00496 -0.02292 -0.01786 -1.08729 D28 -0.94234 0.00078 -0.00325 0.01277 0.00957 -0.93277 D29 1.18428 0.00041 -0.00583 0.01287 0.00707 1.19135 D30 -3.07147 0.00073 -0.00869 0.01935 0.01066 -3.06081 D31 1.18665 0.00032 -0.00189 0.01385 0.01203 1.19868 D32 -2.96992 -0.00004 -0.00447 0.01394 0.00953 -2.96039 D33 -0.94248 0.00027 -0.00733 0.02042 0.01312 -0.92936 D34 -3.08178 0.00071 0.00077 0.01276 0.01356 -3.06822 D35 -0.95516 0.00035 -0.00181 0.01285 0.01107 -0.94409 D36 1.07228 0.00066 -0.00467 0.01934 0.01465 1.08693 D37 0.84467 0.00073 -0.00320 0.01150 0.00807 0.85275 D38 2.98017 0.00062 -0.01598 0.03424 0.01856 2.99872 D39 -1.12749 -0.00027 -0.01728 0.03346 0.01643 -1.11105 D40 -1.29950 0.00099 0.00634 0.00432 0.01037 -1.28913 D41 0.83599 0.00088 -0.00645 0.02705 0.02085 0.85684 D42 3.01153 -0.00001 -0.00774 0.02627 0.01872 3.03025 D43 2.97531 0.00091 -0.00425 0.01916 0.01457 2.98988 D44 -1.17239 0.00080 -0.01703 0.04189 0.02505 -1.14733 D45 1.00315 -0.00009 -0.01833 0.04111 0.02293 1.02608 D46 -0.83606 0.00074 -0.01674 0.01381 -0.00222 -0.83828 D47 2.81758 -0.00904 0.01590 -0.13390 -0.11581 2.70177 D48 1.37390 0.00578 0.06820 -0.11137 -0.04519 1.32870 D49 -2.98369 -0.00012 -0.00774 -0.00735 -0.01457 -2.99826 D50 0.66995 -0.00989 0.02490 -0.15506 -0.12816 0.54179 D51 -0.77373 0.00493 0.07720 -0.13253 -0.05754 -0.83128 D52 1.20270 0.00102 -0.01260 0.00238 -0.00938 1.19332 D53 -1.42684 -0.00876 0.02004 -0.14533 -0.12297 -1.54982 D54 -2.87053 0.00606 0.07234 -0.12280 -0.05235 -2.92288 D55 3.09462 0.00075 0.00065 0.05253 0.05338 -3.13519 D56 0.91226 0.00001 -0.00212 0.03665 0.03531 0.94757 D57 -1.14602 0.00239 0.00379 0.05429 0.05790 -1.08812 D58 -1.06494 0.00181 -0.02271 0.09011 0.06813 -0.99681 D59 3.03589 0.00107 -0.02549 0.07423 0.05007 3.08595 D60 0.97761 0.00345 -0.01958 0.09188 0.07265 1.05026 D61 0.94249 0.00141 -0.00259 0.06044 0.05818 1.00067 D62 -1.23987 0.00067 -0.00536 0.04456 0.04012 -1.19976 D63 2.98503 0.00305 0.00055 0.06220 0.06270 3.04774 D64 0.86496 0.00005 0.00939 -0.03697 -0.02779 0.83717 D65 2.99280 0.00030 -0.00887 -0.00240 -0.01146 2.98134 D66 -1.19528 -0.00007 0.00090 -0.02309 -0.02228 -1.21756 D67 -1.16907 -0.00124 0.02029 -0.05101 -0.03063 -1.19970 D68 0.95877 -0.00099 0.00204 -0.01644 -0.01431 0.94446 D69 3.05388 -0.00136 0.01180 -0.03712 -0.02512 3.02875 D70 3.03622 0.00000 0.01298 -0.03965 -0.02667 3.00954 D71 -1.11913 0.00026 -0.00527 -0.00509 -0.01035 -1.12948 D72 0.97598 -0.00011 0.00449 -0.02577 -0.02117 0.95482 D73 -2.77976 -0.00330 -0.01925 0.01271 -0.00701 -2.78677 D74 -0.00694 -0.00051 0.02248 -0.05349 -0.03121 -0.03815 D75 -0.15467 0.00235 -0.04194 0.13805 0.09617 -0.05850 D76 2.61814 0.00514 -0.00022 0.07184 0.07197 2.69011 D77 0.03714 0.00304 0.03407 -0.06756 -0.03193 0.00522 D78 -2.11152 0.00419 0.04126 -0.08815 -0.04544 -2.15696 D79 2.21381 0.00519 0.03328 -0.06857 -0.03388 2.17993 D80 -2.72490 -0.00287 -0.00828 -0.00989 -0.01765 -2.74255 D81 1.40962 -0.00172 -0.00109 -0.03048 -0.03117 1.37845 D82 -0.54823 -0.00072 -0.00907 -0.01089 -0.01961 -0.56784 D83 1.44684 -0.00961 -0.02938 -0.01355 -0.04223 1.40461 D84 -0.70182 -0.00847 -0.02219 -0.03415 -0.05574 -0.75756 D85 -2.65967 -0.00747 -0.03017 -0.01456 -0.04418 -2.70386 D86 -0.45071 -0.00205 -0.01399 0.00868 -0.00291 -0.45363 D87 -2.65708 -0.00065 -0.01412 0.02308 0.01107 -2.64602 D88 1.58995 0.00173 -0.00283 0.02319 0.02196 1.61191 D89 1.67995 -0.00260 -0.02965 0.04182 0.01341 1.69337 D90 -0.52642 -0.00119 -0.02977 0.05623 0.02739 -0.49902 D91 -2.56257 0.00119 -0.01848 0.05633 0.03828 -2.52429 D92 -2.59036 -0.00207 -0.02404 0.03504 0.01219 -2.57817 D93 1.48646 -0.00067 -0.02417 0.04944 0.02617 1.51262 D94 -0.54970 0.00172 -0.01288 0.04955 0.03706 -0.51264 D95 0.94904 0.00718 0.01877 -0.00692 0.01290 0.96194 D96 -3.11164 0.00371 0.01683 -0.00286 0.01478 -3.09686 D97 -1.07468 0.00342 0.00792 -0.00129 0.00721 -1.06747 D98 3.13734 0.00365 0.01508 -0.02458 -0.00876 3.12858 D99 -0.92334 0.00019 0.01314 -0.02052 -0.00687 -0.93022 D100 1.11362 -0.00010 0.00423 -0.01895 -0.01445 1.09917 D101 -1.09546 0.00262 0.00723 -0.02066 -0.01255 -1.10801 D102 1.12704 -0.00085 0.00528 -0.01659 -0.01066 1.11637 D103 -3.11918 -0.00113 -0.00362 -0.01502 -0.01824 -3.13742 D104 3.14158 0.00372 0.01206 0.00063 0.01199 -3.12962 D105 1.04004 0.00218 0.00994 -0.00514 0.00450 1.04454 D106 -0.98297 0.00153 0.00387 0.00167 0.00520 -0.97777 D107 0.94673 0.00062 -0.00042 0.00883 0.00778 0.95452 D108 -1.15481 -0.00093 -0.00254 0.00306 0.00029 -1.15451 D109 3.10537 -0.00157 -0.00861 0.00986 0.00099 3.10637 D110 -1.10262 0.00191 0.00451 0.00242 0.00692 -1.09570 D111 3.07902 0.00036 0.00238 -0.00335 -0.00057 3.07845 D112 1.05602 -0.00028 -0.00368 0.00345 0.00013 1.05615 D113 -1.05174 0.00444 0.00125 0.04206 0.04236 -1.00939 D114 0.99026 0.00503 0.00659 0.03650 0.04219 1.03245 D115 3.09399 0.00720 0.00953 0.04457 0.05274 -3.13645 D116 3.07021 -0.00400 -0.01132 0.00169 -0.00939 3.06083 D117 -1.17097 -0.00342 -0.00598 -0.00387 -0.00955 -1.18052 D118 0.93276 -0.00124 -0.00304 0.00420 0.00100 0.93376 D119 1.01076 0.00011 0.00001 0.00903 0.00919 1.01995 D120 3.05277 0.00070 0.00535 0.00347 0.00902 3.06179 D121 -1.12669 0.00288 0.00829 0.01154 0.01957 -1.10711 D122 -3.13321 0.00019 0.00314 -0.00038 0.00294 -3.13027 D123 1.12378 0.00021 -0.00379 0.01099 0.00737 1.13115 D124 -0.98537 0.00018 -0.00505 0.01353 0.00858 -0.97679 D125 1.02007 0.00029 0.00071 0.00709 0.00769 1.02776 D126 -1.00612 0.00032 -0.00622 0.01847 0.01211 -0.99401 D127 -3.11527 0.00029 -0.00748 0.02101 0.01332 -3.10195 D128 -1.01222 0.00056 0.00574 0.00181 0.00753 -1.00469 D129 -3.03841 0.00059 -0.00119 0.01318 0.01195 -3.02646 D130 1.13562 0.00056 -0.00245 0.01572 0.01316 1.14878 D131 1.00078 -0.00073 0.00531 -0.01978 -0.01411 0.98668 D132 -1.10341 -0.00071 0.00408 -0.02023 -0.01591 -1.11932 D133 3.13187 -0.00035 0.00120 -0.01305 -0.01163 3.12024 D134 3.12771 0.00016 0.00317 -0.00939 -0.00616 3.12156 D135 1.02352 0.00018 0.00194 -0.00984 -0.00796 1.01556 D136 -1.02438 0.00054 -0.00095 -0.00266 -0.00368 -1.02807 D137 -1.11127 -0.00036 0.00505 -0.01639 -0.01116 -1.12243 D138 3.06773 -0.00033 0.00382 -0.01683 -0.01296 3.05477 D139 1.01982 0.00002 0.00094 -0.00965 -0.00868 1.01114 D140 -0.97126 -0.00097 -0.01003 0.00992 0.00024 -0.97102 D141 1.12618 -0.00004 -0.00392 0.00971 0.00586 1.13204 D142 -3.11050 -0.00022 -0.00808 0.01327 0.00520 -3.10529 D143 1.12961 -0.00032 -0.00807 0.01301 0.00522 1.13484 D144 -3.05614 0.00062 -0.00196 0.01280 0.01085 -3.04529 D145 -1.00963 0.00044 -0.00612 0.01636 0.01019 -0.99943 D146 -3.11701 -0.00023 -0.00231 0.00416 0.00210 -3.11490 D147 -1.01957 0.00070 0.00380 0.00394 0.00772 -1.01185 D148 1.02694 0.00052 -0.00037 0.00750 0.00707 1.03401 Item Value Threshold Converged? Maximum Force 0.108715 0.000450 NO RMS Force 0.007472 0.000300 NO Maximum Displacement 0.312798 0.001800 NO RMS Displacement 0.064639 0.001200 NO Predicted change in Energy=-2.747657D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066744 -0.037562 -0.089959 2 6 0 0.010576 -0.075900 1.450518 3 6 0 1.407258 0.029931 2.074285 4 6 0 2.183603 1.254393 1.560574 5 6 0 2.272497 1.341988 0.008304 6 6 0 0.881526 1.143551 -0.600769 7 6 0 0.606347 1.731105 -1.949533 8 6 0 1.603122 2.571271 -2.710387 9 6 0 2.973794 2.804092 -2.018685 10 6 0 2.891060 2.707564 -0.466120 11 6 0 4.262911 3.009208 0.172890 12 1 0 4.167719 3.017990 1.260129 13 1 0 4.976467 2.213909 -0.072260 14 6 0 4.826395 4.355907 -0.313268 15 1 0 5.799551 4.526191 0.151394 16 1 0 4.173062 5.165158 0.033853 17 6 0 4.927779 4.416543 -1.842296 18 6 0 3.562309 4.148138 -2.486364 19 1 0 2.866223 4.953638 -2.217381 20 1 0 3.633163 4.153265 -3.578351 21 1 0 5.648571 3.667147 -2.189792 22 1 0 5.308734 5.385877 -2.169387 23 1 0 2.203089 3.489429 -0.118671 24 1 0 3.656002 2.021289 -2.357908 25 1 0 1.134541 3.533108 -2.935785 26 1 0 1.721720 2.090130 -3.686682 27 1 0 -0.168512 1.245292 -2.537596 28 35 0 -0.421096 2.829915 -0.447769 29 6 0 3.076589 0.118802 -0.531671 30 1 0 2.733125 -0.819660 -0.100746 31 1 0 3.052105 0.016770 -1.616650 32 1 0 4.117108 0.249456 -0.234085 33 1 0 1.717837 2.175743 1.928893 34 1 0 3.195382 1.242039 1.966990 35 1 0 1.970928 -0.884049 1.864261 36 1 0 1.330180 0.087661 3.161649 37 1 0 -0.614590 0.759664 1.783768 38 1 0 -0.495852 -0.986443 1.772678 39 1 0 0.557673 -0.932031 -0.486561 40 1 0 -0.938895 -0.017430 -0.514364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541977 0.000000 3 C 2.546661 1.533299 0.000000 4 C 2.979010 2.550263 1.538154 0.000000 5 C 2.603490 3.034250 2.595844 1.557279 0.000000 6 C 1.523097 2.540353 2.944904 2.525687 1.531388 7 C 2.622474 3.896224 4.441459 3.877608 2.600114 8 C 4.004137 5.182360 5.421241 4.506910 3.057856 9 C 4.499547 5.395404 5.186752 3.979580 2.595814 10 C 3.956510 4.440536 3.978070 2.592236 1.572417 11 C 5.192274 5.406716 4.543803 3.054269 2.601625 12 H 5.289342 5.185580 4.148674 2.671565 2.822749 13 H 5.401371 5.676455 4.702836 3.374449 2.842215 14 C 6.481259 6.778198 6.008741 4.484977 3.963522 15 H 7.331519 7.508608 6.573135 5.075975 4.753917 16 H 6.629138 6.841193 6.179287 4.645741 4.269593 17 C 6.821979 7.429909 6.853907 5.395296 4.464093 18 C 5.956661 6.779111 6.511789 5.162586 3.970071 19 H 6.105332 6.848683 6.692523 5.331353 4.283713 20 H 6.515462 7.503232 7.342262 6.075626 4.755920 21 H 7.020753 7.684351 7.028544 5.647356 4.651437 22 H 7.824076 8.426458 7.868699 6.383432 5.505825 23 H 4.123646 4.470015 4.172592 2.795644 2.152310 24 H 4.718605 5.673750 5.354128 4.255653 2.823915 25 H 4.689200 5.790327 6.119430 5.148817 3.842344 26 H 4.494712 5.831854 6.126340 5.333432 3.809987 27 H 2.773443 4.205077 5.022907 4.725201 3.528383 28 Br 2.930604 3.497656 4.188501 3.646940 3.110848 29 C 3.046100 3.656148 3.096057 2.542535 1.560231 30 H 2.778738 3.220539 2.685235 2.713606 2.212870 31 H 3.353524 4.320533 4.040878 3.518630 2.237067 32 H 4.063078 4.450545 3.566518 2.822967 2.157538 33 H 3.420613 2.865917 2.173041 1.096122 2.165977 34 H 3.956866 3.485211 2.162893 1.090423 2.167523 35 H 2.856822 2.160386 1.094163 2.170344 2.913891 36 H 3.490688 2.167043 1.091621 2.157090 3.522057 37 H 2.147240 1.095471 2.169051 2.850344 3.438989 38 H 2.164788 1.090571 2.178488 3.499402 4.024719 39 H 1.094706 2.187361 2.864454 3.408059 2.890792 40 H 1.091712 2.183043 3.493963 3.958901 3.526222 6 7 8 9 10 6 C 0.000000 7 C 1.496698 0.000000 8 C 2.647560 1.509417 0.000000 9 C 3.024147 2.600170 1.552868 0.000000 10 C 2.549998 2.893769 2.591157 1.557761 0.000000 11 C 3.938652 4.416863 3.947094 2.550861 1.543145 12 H 4.216104 4.964008 4.747812 3.495974 2.169369 13 H 4.265387 4.780711 4.297310 2.854397 2.178932 14 C 5.095476 5.232184 4.395520 2.957821 2.546747 15 H 6.016225 6.260652 5.442565 3.957243 3.485405 16 H 5.235482 5.333666 4.567679 3.350491 2.816606 17 C 5.350329 5.088992 3.900250 2.539521 2.993776 18 C 4.446302 3.855897 2.524897 1.539978 2.570450 19 H 4.590121 3.945060 2.741195 2.161388 2.848224 20 H 5.049343 4.204939 2.716087 2.165085 3.510947 21 H 5.623011 5.406478 4.223461 2.815773 3.390533 22 H 6.329143 5.959709 4.684682 3.484289 3.989941 23 H 2.735340 2.998890 2.814243 2.161879 1.097878 24 H 3.399364 3.090529 2.154307 1.092365 2.152898 25 H 3.350566 2.121060 1.093391 2.180685 3.141039 26 H 3.335385 2.095386 1.094858 2.204461 3.481466 27 H 2.205500 1.087309 2.219632 3.545873 3.973693 28 Br 2.136365 2.125633 3.046932 3.740818 3.314466 29 C 2.423466 3.272911 3.596180 3.071247 2.596230 30 H 2.744566 3.801000 4.425557 4.107066 3.549613 31 H 2.648219 3.005244 3.133894 2.817256 2.930875 32 H 3.376811 4.178934 4.224101 3.319357 2.756689 33 H 2.857276 4.058978 4.657524 4.189943 2.719444 34 H 3.457892 4.720322 5.116640 4.286574 2.856641 35 H 3.372586 4.821425 5.744730 5.448430 4.379155 36 H 3.933445 5.417474 6.381507 6.075881 4.739298 37 H 2.841083 4.046224 5.328940 5.613808 4.598467 38 H 3.473802 4.738646 6.095974 6.386003 5.488996 39 H 2.103798 3.038906 4.279193 4.705705 4.323397 40 H 2.160851 2.739500 4.240960 5.053029 4.700689 11 12 13 14 15 11 C 0.000000 12 H 1.091434 0.000000 13 H 1.096249 1.753819 0.000000 14 C 1.538656 2.167822 2.160732 0.000000 15 H 2.159390 2.483312 2.464577 1.091760 0.000000 16 H 2.162297 2.472673 3.060489 1.096460 1.751446 17 C 2.546295 3.486931 2.826128 1.533585 2.178718 18 C 2.976514 3.959795 3.401321 2.522584 3.479360 19 H 3.383037 4.187326 4.069495 2.797356 3.794499 20 H 3.972059 4.998549 4.225901 3.482188 4.329354 21 H 2.816950 3.810024 2.654726 2.161413 2.498380 22 H 3.496936 4.320924 3.817031 2.176848 2.523091 23 H 2.135061 2.446041 3.052987 2.769547 3.752646 24 H 2.783749 3.787540 2.646680 3.316748 4.143179 25 H 4.441286 5.203000 4.969955 4.602649 5.681479 26 H 4.711545 5.595962 4.865465 5.113969 6.106876 27 H 5.485949 6.030595 5.786787 6.290681 7.322073 28 Br 4.728348 4.899950 5.445563 5.466526 6.475554 29 C 3.202845 3.578604 2.865322 4.589399 5.225532 30 H 4.132233 4.317129 3.773054 5.586899 6.168036 31 H 3.690960 4.304390 3.303896 4.865698 5.568601 32 H 2.793406 3.146430 2.150293 4.168009 4.611905 33 H 3.202438 2.675546 3.824230 4.409482 5.034332 34 H 2.735196 2.144550 2.876688 4.189983 4.567684 35 H 4.824041 4.518492 4.730826 6.352359 6.845653 36 H 5.105784 4.500471 5.317378 6.520467 6.981222 37 H 5.607619 5.314576 6.067915 6.850901 7.615286 38 H 6.416414 6.168232 6.602448 7.824205 8.523485 39 H 5.449498 5.629034 5.440066 6.798110 7.594502 40 H 6.057362 6.200009 6.337652 7.239136 8.154409 16 17 18 19 20 16 H 0.000000 17 C 2.156376 0.000000 18 C 2.785471 1.533419 0.000000 19 H 2.611632 2.163139 1.098052 0.000000 20 H 3.789912 2.181566 1.094294 1.755287 0.000000 21 H 3.060353 1.096307 2.161435 3.065498 2.495251 22 H 2.488521 1.091661 2.163902 2.480926 2.512379 23 H 2.590777 3.354752 2.808442 2.643527 3.801996 24 H 3.983941 2.760528 2.132784 3.040094 2.456690 25 H 4.551367 4.045346 2.544464 2.352176 2.653412 26 H 5.413618 4.369528 3.010636 3.415906 2.814583 27 H 6.389599 6.042554 4.727385 4.802498 4.898184 28 Br 5.176061 5.750874 4.664879 4.295136 5.290445 29 C 5.194977 4.859550 4.504697 5.124598 5.086150 30 H 6.157076 5.938630 5.572947 6.150515 6.134638 31 H 5.521468 4.788222 4.252636 4.976756 4.614812 32 H 4.923317 4.539620 4.536550 5.256187 5.163142 33 H 4.307657 5.435695 5.175608 5.121238 6.157012 34 H 4.481489 5.252555 5.330330 5.602970 6.278351 35 H 6.692734 7.111808 6.839835 7.179132 7.599972 36 H 6.606517 7.531362 7.305473 7.414252 8.201248 37 H 6.737373 7.565644 6.867479 6.761263 7.636246 38 H 7.916089 8.466172 7.808459 7.906243 8.491105 39 H 7.107572 7.038685 6.231787 6.554864 6.699107 40 H 7.300128 7.472709 6.442172 6.487735 6.905536 21 22 23 24 25 21 H 0.000000 22 H 1.752123 0.000000 23 H 4.023987 4.176959 0.000000 24 H 2.589874 3.753334 3.046403 0.000000 25 H 4.577220 4.630767 3.013275 2.996216 0.000000 26 H 4.488633 5.102039 3.862701 2.347729 1.729397 27 H 6.310690 6.876063 4.063476 3.906580 2.662819 28 Br 6.369966 6.505987 2.725731 4.574411 3.017401 29 C 4.685639 5.950350 3.506379 2.700058 4.605301 30 H 5.744161 7.030059 4.341602 3.743992 5.435027 31 H 4.516125 5.850231 3.876097 2.220867 4.216848 32 H 4.225019 5.616777 3.764866 2.804039 5.193964 33 H 5.885450 6.324192 2.480677 4.707122 5.084070 34 H 5.401678 6.224730 3.222637 4.418613 5.790791 35 H 7.118553 8.168429 4.807621 5.395106 6.576569 36 H 7.752364 8.504113 4.805673 6.293955 7.006289 37 H 7.966796 8.492058 4.360070 6.081376 5.746793 38 H 8.666661 9.478373 5.558319 6.583774 6.727120 39 H 7.068995 8.082106 4.732023 4.671582 5.125324 40 H 7.731616 8.424233 4.725113 5.354261 4.771660 26 27 28 29 30 26 H 0.000000 27 H 2.367937 0.000000 28 Br 3.953416 2.634806 0.000000 29 C 3.959280 3.977863 4.426169 0.000000 30 H 4.727448 4.315295 4.836211 1.088290 0.000000 31 H 3.217729 3.567883 4.619869 1.090040 1.760491 32 H 4.587635 4.966326 5.224914 1.090096 1.753909 33 H 5.616230 4.936961 3.263664 3.483043 3.758016 34 H 5.903808 5.622018 4.629398 2.742094 2.956317 35 H 6.302445 5.337382 4.986060 2.822886 2.108635 36 H 7.145826 6.005629 4.859509 4.085527 3.665339 37 H 6.095434 4.371385 3.050105 4.404176 4.153656 38 H 6.647371 4.864797 4.415944 4.392485 3.736821 39 H 4.552937 3.078120 3.887381 2.729692 2.212255 40 H 4.645889 2.506277 2.894810 4.017831 3.781321 31 32 33 34 35 31 H 0.000000 32 H 1.760642 0.000000 33 H 4.360311 3.761058 0.000000 34 H 3.790024 2.584479 1.748254 0.000000 35 H 3.754618 3.208423 3.070922 2.455624 0.000000 36 H 5.079586 4.395925 2.455617 2.497755 1.742984 37 H 5.055630 5.169237 2.732501 3.844755 3.064829 38 H 5.008191 5.180149 3.863191 4.316144 2.470602 39 H 2.898192 3.758887 4.103494 4.207612 2.743348 40 H 4.140566 5.070794 4.223475 4.983535 3.856936 36 37 38 39 40 36 H 0.000000 37 H 2.476343 0.000000 38 H 2.533245 1.750174 0.000000 39 H 3.866003 3.064381 2.493399 0.000000 40 H 4.321206 2.447542 2.523061 1.754134 0.000000 Stoichiometry C15H24Br(1+) Framework group C1[X(C15H24Br)] Deg. of freedom 114 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 -2.611082 0.270336 0.970650 2 6 0 -3.222833 1.184143 -0.110280 3 6 0 -2.320537 2.384943 -0.418416 4 6 0 -0.885780 1.959633 -0.774087 5 6 0 -0.218327 1.035013 0.286433 6 6 0 -1.171302 -0.107792 0.648350 7 6 0 -0.585557 -1.383787 1.166853 8 6 0 0.898883 -1.631063 1.283611 9 6 0 1.825435 -0.468007 0.836173 10 6 0 1.157780 0.465048 -0.217517 11 6 0 2.141006 1.563181 -0.674317 12 1 0 1.686073 2.155655 -1.470080 13 1 0 2.345740 2.253893 0.151977 14 6 0 3.469043 0.960861 -1.165225 15 1 0 4.138971 1.768199 -1.467456 16 1 0 3.281549 0.362641 -2.064783 17 6 0 4.123268 0.071368 -0.100953 18 6 0 3.164598 -1.042163 0.337652 19 1 0 2.970220 -1.712539 -0.510009 20 1 0 3.610104 -1.659610 1.123631 21 1 0 4.394646 0.682246 0.767995 22 1 0 5.052218 -0.363835 -0.474280 23 1 0 0.928966 -0.141235 -1.103746 24 1 0 2.046412 0.140090 1.716314 25 1 0 1.138395 -2.534122 0.715612 26 1 0 1.078130 -1.909573 2.327171 27 1 0 -1.229761 -1.986073 1.802851 28 35 0 -1.314086 -1.661885 -0.810575 29 6 0 -0.069656 1.814916 1.629552 30 1 0 -0.990299 2.321157 1.913297 31 1 0 0.242857 1.194587 2.469622 32 1 0 0.689889 2.583116 1.483717 33 1 0 -0.877179 1.436756 -1.737419 34 1 0 -0.263854 2.845844 -0.903934 35 1 0 -2.306687 3.061199 0.441630 36 1 0 -2.735343 2.964785 -1.245068 37 1 0 -3.369712 0.582278 -1.013742 38 1 0 -4.214289 1.508743 0.207513 39 1 0 -2.575928 0.778702 1.939520 40 1 0 -3.217731 -0.626711 1.108924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6193450 0.3540295 0.2817337 Standard basis: 6-31G(d) (6D, 7F) There are 303 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 599 primitive gaussians, 303 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1665.6981161113 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 303 RedAO= T EigKep= 7.16D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556291/Gau-32474.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.011030 -0.003188 -0.003768 Ang= -1.38 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -3157.50797676 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0069 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 -0.000185749 0.005624871 -0.001471973 2 6 0.001972898 0.002823292 -0.002268982 3 6 -0.000310089 0.001453207 -0.002068704 4 6 -0.002306286 -0.000682340 -0.003117045 5 6 -0.006843865 0.004846764 -0.001616367 6 6 0.007982958 -0.008155708 -0.010358908 7 6 0.003362863 -0.003070963 0.016011875 8 6 0.000450076 -0.001877359 0.007515453 9 6 -0.004481926 0.000328514 0.002720769 10 6 0.000728659 -0.003592653 -0.002432012 11 6 -0.001022412 0.001217956 -0.004037529 12 1 0.000611693 0.001369830 0.001797129 13 1 0.001266548 -0.000649617 -0.000847907 14 6 -0.001750863 -0.000726641 -0.000100941 15 1 0.002639680 0.000426973 0.000056894 16 1 -0.001048647 0.001442050 0.001088416 17 6 -0.001221575 -0.002112488 0.000636300 18 6 0.000859815 -0.000781955 0.003903031 19 1 -0.000788255 0.001336488 0.000623459 20 1 0.000980483 -0.000181219 -0.001958029 21 1 0.001359861 -0.001191415 -0.000989193 22 1 0.000677061 0.002495680 0.000080794 23 1 0.000040912 0.001212560 0.000526667 24 1 0.001891296 -0.002532504 -0.000925372 25 1 -0.002430195 0.001523145 -0.000932497 26 1 0.001159649 -0.002083116 -0.002050297 27 1 -0.004247676 0.001245629 0.001388498 28 35 -0.001993073 0.005150571 -0.002960619 29 6 0.002793602 0.001005124 0.001646377 30 1 -0.000162992 -0.000945033 0.000179145 31 1 -0.000574286 0.000587450 -0.002822322 32 1 0.002595591 -0.000271688 -0.000235896 33 1 -0.001570717 0.000971882 0.000625173 34 1 0.001747452 -0.000866359 0.000511278 35 1 0.000648681 -0.001497249 0.000601641 36 1 -0.001020544 0.000547382 0.002215563 37 1 -0.000719144 0.001316301 0.001044378 38 1 -0.000647821 -0.002612447 -0.000332571 39 1 0.001106727 -0.002708799 0.000074712 40 1 -0.001550390 -0.000386117 -0.001720388 ------------------------------------------------------------------- Cartesian Forces: Max 0.016011875 RMS 0.002906269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016341976 RMS 0.001664658 Search for a local minimum. Step number 4 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.82D-02 DEPred=-2.75D-02 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 5.46D-01 DXNew= 8.4853D-01 1.6376D+00 Trust test= 6.63D-01 RLast= 5.46D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00408 0.00444 0.00467 0.00511 Eigenvalues --- 0.00578 0.00596 0.00972 0.01418 0.01707 Eigenvalues --- 0.01773 0.02119 0.02311 0.02721 0.02958 Eigenvalues --- 0.03166 0.03271 0.03616 0.03751 0.03947 Eigenvalues --- 0.04028 0.04118 0.04362 0.04614 0.04645 Eigenvalues --- 0.04746 0.04772 0.04815 0.04842 0.04932 Eigenvalues --- 0.05018 0.05111 0.05243 0.05495 0.05515 Eigenvalues --- 0.05683 0.05706 0.05798 0.06763 0.06867 Eigenvalues --- 0.07428 0.07839 0.08020 0.08083 0.08108 Eigenvalues --- 0.08160 0.08203 0.08220 0.08258 0.08328 Eigenvalues --- 0.08481 0.08575 0.09039 0.09818 0.10353 Eigenvalues --- 0.11104 0.12043 0.12084 0.12182 0.13308 Eigenvalues --- 0.13852 0.15121 0.15130 0.15421 0.15998 Eigenvalues --- 0.16000 0.16021 0.16853 0.17142 0.19456 Eigenvalues --- 0.19933 0.20331 0.21579 0.22619 0.25501 Eigenvalues --- 0.26360 0.26824 0.26976 0.27170 0.27634 Eigenvalues --- 0.28027 0.28181 0.28644 0.28707 0.28752 Eigenvalues --- 0.28843 0.29298 0.29891 0.30324 0.31803 Eigenvalues --- 0.31868 0.31877 0.31894 0.31906 0.31928 Eigenvalues --- 0.31942 0.31955 0.31976 0.31997 0.32013 Eigenvalues --- 0.32031 0.32051 0.32092 0.32101 0.32118 Eigenvalues --- 0.32122 0.32154 0.32168 0.32177 0.32329 Eigenvalues --- 0.32354 0.32459 0.36139 0.43238 RFO step: Lambda=-2.88680646D-03 EMin= 2.30379224D-03 Quartic linear search produced a step of -0.11453. Iteration 1 RMS(Cart)= 0.02703239 RMS(Int)= 0.00028729 Iteration 2 RMS(Cart)= 0.00042206 RMS(Int)= 0.00008217 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91391 -0.00156 0.00039 -0.00781 -0.00743 2.90649 R2 2.87824 -0.00443 -0.00040 -0.01353 -0.01391 2.86432 R3 2.06869 0.00268 -0.00142 0.00921 0.00778 2.07648 R4 2.06304 0.00209 -0.00144 0.00782 0.00638 2.06942 R5 2.89751 -0.00038 -0.00044 -0.00115 -0.00160 2.89591 R6 2.07014 0.00173 -0.00101 0.00617 0.00516 2.07530 R7 2.06088 0.00238 -0.00157 0.00878 0.00721 2.06809 R8 2.90669 -0.00007 -0.00024 0.00155 0.00129 2.90798 R9 2.06767 0.00147 -0.00109 0.00543 0.00435 2.07201 R10 2.06286 0.00231 -0.00155 0.00850 0.00695 2.06982 R11 2.94283 -0.00112 0.00087 -0.00168 -0.00080 2.94203 R12 2.07137 0.00169 -0.00095 0.00607 0.00512 2.07648 R13 2.06060 0.00182 -0.00151 0.00704 0.00554 2.06614 R14 2.89390 -0.00341 0.00195 -0.00802 -0.00603 2.88788 R15 2.97144 -0.00231 -0.00117 -0.00335 -0.00450 2.96693 R16 2.94841 0.00253 -0.00091 0.00869 0.00777 2.95618 R17 2.82835 -0.01634 -0.03523 0.00022 -0.03492 2.79343 R18 4.03714 0.00588 -0.00534 0.04691 0.04127 4.07841 R19 2.85238 -0.00318 0.00215 -0.01165 -0.00954 2.84284 R20 2.05472 0.00172 -0.00270 0.00874 0.00604 2.06076 R21 4.01686 -0.00264 -0.00060 -0.02503 -0.02540 3.99146 R22 2.93449 -0.00132 -0.00120 -0.00139 -0.00261 2.93188 R23 2.06621 0.00257 -0.00130 0.00874 0.00744 2.07365 R24 2.06898 0.00287 -0.00142 0.00979 0.00837 2.07735 R25 2.94374 -0.00535 -0.00281 -0.00813 -0.01086 2.93288 R26 2.91014 0.00101 -0.00013 0.00341 0.00329 2.91343 R27 2.06427 0.00328 -0.00126 0.01099 0.00974 2.07401 R28 2.91612 0.00131 -0.00009 0.00472 0.00465 2.92077 R29 2.07469 0.00100 -0.00086 0.00239 0.00153 2.07622 R30 2.06251 0.00175 -0.00133 0.00658 0.00525 2.06776 R31 2.07161 0.00149 -0.00107 0.00554 0.00447 2.07608 R32 2.90764 -0.00080 0.00013 -0.00261 -0.00249 2.90515 R33 2.06313 0.00244 -0.00150 0.00887 0.00737 2.07049 R34 2.07201 0.00203 -0.00116 0.00718 0.00602 2.07803 R35 2.89806 -0.00097 0.00049 -0.00465 -0.00420 2.89385 R36 2.89774 -0.00051 0.00001 -0.00190 -0.00191 2.89583 R37 2.07172 0.00202 -0.00119 0.00716 0.00597 2.07769 R38 2.06294 0.00243 -0.00146 0.00877 0.00730 2.07024 R39 2.07502 0.00163 -0.00102 0.00589 0.00487 2.07988 R40 2.06792 0.00202 -0.00124 0.00723 0.00599 2.07390 R41 2.05657 0.00094 -0.00102 0.00385 0.00283 2.05940 R42 2.05988 0.00277 -0.00132 0.00953 0.00821 2.06809 R43 2.05998 0.00238 -0.00153 0.00863 0.00710 2.06708 A1 1.95392 -0.00199 -0.00065 -0.00935 -0.00991 1.94401 A2 1.93688 0.00044 0.00078 -0.00123 -0.00048 1.93639 A3 1.93401 0.00048 -0.00132 0.00383 0.00250 1.93651 A4 1.84649 0.00086 0.00109 0.00901 0.01006 1.85656 A5 1.92634 0.00073 -0.00064 -0.00128 -0.00193 1.92440 A6 1.86223 -0.00043 0.00090 -0.00042 0.00049 1.86272 A7 1.95144 0.00111 -0.00090 -0.00026 -0.00134 1.95011 A8 1.88151 0.00015 0.00050 0.00524 0.00583 1.88734 A9 1.91006 -0.00102 0.00057 -0.00821 -0.00763 1.90242 A10 1.92137 -0.00104 0.00020 -0.00068 -0.00045 1.92092 A11 1.93954 0.00031 -0.00037 -0.00088 -0.00122 1.93833 A12 1.85663 0.00045 0.00008 0.00521 0.00528 1.86191 A13 1.95933 -0.00160 0.00054 0.00235 0.00274 1.96207 A14 1.91083 0.00075 -0.00049 0.00235 0.00185 1.91267 A15 1.92257 -0.00020 0.00021 -0.00793 -0.00764 1.91492 A16 1.91861 0.00071 -0.00003 0.00462 0.00465 1.92326 A17 1.90309 0.00070 -0.00025 -0.00066 -0.00090 1.90219 A18 1.84601 -0.00027 -0.00002 -0.00094 -0.00098 1.84503 A19 1.98941 0.00076 -0.00020 0.01305 0.01290 2.00231 A20 1.92031 -0.00116 0.00018 -0.01177 -0.01161 1.90869 A21 1.91222 0.00001 -0.00088 -0.00263 -0.00355 1.90866 A22 1.88800 0.00002 0.00022 -0.00506 -0.00483 1.88317 A23 1.89567 -0.00017 0.00071 0.00073 0.00144 1.89711 A24 1.85309 0.00055 -0.00000 0.00534 0.00533 1.85842 A25 1.91485 -0.00207 -0.00096 -0.01077 -0.01197 1.90289 A26 1.95201 0.00111 -0.00053 0.00434 0.00385 1.95586 A27 1.90741 0.00164 0.00066 0.01578 0.01652 1.92393 A28 1.92820 0.00084 -0.00013 0.00656 0.00657 1.93477 A29 1.80172 0.00119 0.00094 0.01385 0.01488 1.81660 A30 1.95378 -0.00274 0.00011 -0.02909 -0.02898 1.92480 A31 2.04092 0.00387 0.00067 0.02123 0.02202 2.06294 A32 2.10400 -0.00587 -0.00483 -0.01408 -0.01900 2.08500 A33 1.83581 0.00018 0.00120 -0.00304 -0.00184 1.83397 A34 2.06524 0.00236 -0.00103 0.00599 0.00532 2.07056 A35 2.00762 -0.00257 0.00259 -0.01493 -0.01233 1.99529 A36 2.15477 -0.00097 0.00330 -0.00848 -0.00534 2.14943 A37 2.02975 -0.00121 -0.00424 0.01207 0.00780 2.03754 A38 2.03385 0.00205 0.00179 0.00463 0.00627 2.04012 A39 1.96881 -0.00403 -0.00502 -0.00611 -0.01162 1.95719 A40 1.84275 -0.00095 0.00002 -0.03601 -0.03618 1.80657 A41 2.02841 0.00136 0.00030 0.00250 0.00281 2.03122 A42 1.88657 -0.00127 -0.00120 -0.00840 -0.00957 1.87700 A43 1.85085 -0.00040 0.00175 -0.00056 0.00115 1.85200 A44 1.91581 0.00047 -0.00060 0.00758 0.00700 1.92281 A45 1.94709 -0.00066 -0.00106 -0.00352 -0.00459 1.94250 A46 1.82263 0.00036 0.00092 0.00195 0.00287 1.82550 A47 1.96902 -0.00117 -0.00261 0.00486 0.00233 1.97135 A48 1.91017 0.00154 0.00275 0.00288 0.00561 1.91578 A49 1.88124 -0.00006 -0.00083 -0.00286 -0.00371 1.87753 A50 1.95741 -0.00075 0.00109 -0.00514 -0.00407 1.95335 A51 1.87367 0.00059 -0.00069 -0.00315 -0.00381 1.86986 A52 1.86760 -0.00010 0.00021 0.00327 0.00346 1.87106 A53 1.95564 -0.00257 -0.00674 -0.00942 -0.01610 1.93955 A54 1.97636 0.00274 0.00342 0.00665 0.00997 1.98633 A55 1.85093 0.00020 0.00171 0.00905 0.01071 1.86164 A56 1.93198 -0.00012 0.00057 -0.00758 -0.00703 1.92495 A57 1.88028 0.00042 0.00171 0.00202 0.00380 1.88408 A58 1.86170 -0.00067 -0.00038 0.00047 0.00005 1.86176 A59 1.91404 0.00055 0.00010 0.00691 0.00704 1.92108 A60 1.92223 -0.00034 0.00033 -0.00067 -0.00032 1.92190 A61 1.94531 0.00132 -0.00062 0.00839 0.00779 1.95309 A62 1.86019 0.00049 -0.00019 0.00383 0.00357 1.86376 A63 1.91734 -0.00154 0.00121 -0.01486 -0.01370 1.90364 A64 1.90280 -0.00053 -0.00081 -0.00399 -0.00479 1.89800 A65 1.90548 0.00118 -0.00040 0.00504 0.00457 1.91006 A66 1.90471 -0.00004 0.00049 0.00175 0.00223 1.90693 A67 1.95394 -0.00133 -0.00058 -0.00749 -0.00807 1.94588 A68 1.85591 -0.00014 0.00039 0.00247 0.00286 1.85878 A69 1.93826 -0.00056 0.00002 -0.00838 -0.00836 1.92990 A70 1.90271 0.00097 0.00015 0.00728 0.00744 1.91015 A71 1.93155 -0.00079 -0.00036 -0.00432 -0.00467 1.92689 A72 1.90971 0.00081 -0.00039 0.00561 0.00523 1.91494 A73 1.93576 -0.00060 0.00053 -0.00700 -0.00648 1.92928 A74 1.90994 -0.00012 0.00022 0.00108 0.00128 1.91122 A75 1.91805 0.00077 -0.00031 0.00270 0.00236 1.92041 A76 1.85725 -0.00004 0.00034 0.00232 0.00266 1.85992 A77 1.94498 0.00139 -0.00050 0.00728 0.00679 1.95177 A78 1.90031 -0.00013 -0.00004 0.00144 0.00140 1.90171 A79 1.90910 -0.00034 0.00033 -0.00110 -0.00075 1.90834 A80 1.91050 -0.00057 -0.00041 -0.00134 -0.00175 1.90875 A81 1.93977 -0.00084 0.00069 -0.00947 -0.00880 1.93097 A82 1.85673 0.00046 -0.00007 0.00316 0.00308 1.85981 A83 1.95666 0.00056 -0.00027 0.00349 0.00318 1.95984 A84 1.98918 -0.00188 -0.00033 -0.01301 -0.01332 1.97586 A85 1.87915 0.00160 0.00042 0.01130 0.01171 1.89085 A86 1.88212 0.00044 -0.00106 -0.00001 -0.00109 1.88103 A87 1.87183 -0.00050 0.00043 0.00204 0.00239 1.87422 A88 1.88009 -0.00020 0.00092 -0.00324 -0.00229 1.87780 D1 -0.88812 0.00057 -0.00152 -0.00547 -0.00696 -0.89508 D2 1.22603 0.00006 -0.00150 -0.00301 -0.00448 1.22155 D3 -3.04478 0.00014 -0.00083 0.00170 0.00090 -3.04388 D4 1.17065 0.00064 -0.00005 -0.00101 -0.00105 1.16959 D5 -2.99839 0.00013 -0.00003 0.00145 0.00142 -2.99697 D6 -0.98602 0.00022 0.00063 0.00617 0.00681 -0.97921 D7 -3.04689 0.00070 0.00071 0.00015 0.00085 -3.04604 D8 -0.93274 0.00019 0.00073 0.00261 0.00333 -0.92942 D9 1.07963 0.00027 0.00140 0.00732 0.00871 1.08834 D10 0.87446 0.00025 0.00108 0.01054 0.01157 0.88603 D11 -2.67491 0.00185 -0.01105 0.04712 0.03590 -2.63901 D12 -1.37739 0.00063 -0.00412 0.01728 0.01308 -1.36431 D13 -1.23747 0.00031 -0.00021 0.01161 0.01145 -1.22602 D14 1.49635 0.00190 -0.01234 0.04820 0.03578 1.53213 D15 2.79387 0.00069 -0.00540 0.01835 0.01296 2.80683 D16 3.03754 -0.00001 -0.00154 0.00784 0.00635 3.04389 D17 -0.51183 0.00159 -0.01367 0.04442 0.03068 -0.48115 D18 0.78569 0.00037 -0.00674 0.01458 0.00786 0.79355 D19 0.93159 0.00021 0.00200 -0.00438 -0.00230 0.92929 D20 -1.20428 -0.00014 0.00203 -0.01354 -0.01145 -1.21573 D21 3.05596 -0.00013 0.00221 -0.00923 -0.00698 3.04897 D22 -1.15930 0.00000 0.00183 -0.01035 -0.00847 -1.16776 D23 2.98802 -0.00035 0.00186 -0.01951 -0.01762 2.97040 D24 0.96507 -0.00034 0.00204 -0.01520 -0.01315 0.95192 D25 3.07153 -0.00009 0.00184 -0.01582 -0.01396 3.05757 D26 0.93566 -0.00045 0.00186 -0.02498 -0.02311 0.91255 D27 -1.08729 -0.00044 0.00205 -0.02067 -0.01864 -1.10593 D28 -0.93277 -0.00015 -0.00110 0.01990 0.01888 -0.91389 D29 1.19135 -0.00046 -0.00081 0.01369 0.01288 1.20423 D30 -3.06081 -0.00046 -0.00122 0.01183 0.01063 -3.05018 D31 1.19868 0.00023 -0.00138 0.02780 0.02649 1.22517 D32 -2.96039 -0.00009 -0.00109 0.02160 0.02049 -2.93990 D33 -0.92936 -0.00009 -0.00150 0.01974 0.01824 -0.91112 D34 -3.06822 0.00069 -0.00155 0.02887 0.02739 -3.04083 D35 -0.94409 0.00037 -0.00127 0.02266 0.02139 -0.92271 D36 1.08693 0.00037 -0.00168 0.02080 0.01914 1.10607 D37 0.85275 -0.00056 -0.00092 -0.03098 -0.03199 0.82076 D38 2.99872 -0.00020 -0.00213 -0.02727 -0.02947 2.96925 D39 -1.11105 -0.00175 -0.00188 -0.05014 -0.05207 -1.16313 D40 -1.28913 0.00041 -0.00119 -0.02092 -0.02213 -1.31126 D41 0.85684 0.00077 -0.00239 -0.01721 -0.01961 0.83723 D42 3.03025 -0.00078 -0.00214 -0.04008 -0.04221 2.98804 D43 2.98988 -0.00016 -0.00167 -0.02494 -0.02660 2.96327 D44 -1.14733 0.00020 -0.00287 -0.02123 -0.02409 -1.17142 D45 1.02608 -0.00135 -0.00263 -0.04409 -0.04668 0.97939 D46 -0.83828 -0.00042 0.00025 0.01066 0.01107 -0.82721 D47 2.70177 0.00002 0.01326 -0.02013 -0.00715 2.69461 D48 1.32870 0.00097 0.00518 0.01167 0.01684 1.34554 D49 -2.99826 -0.00097 0.00167 0.00813 0.01001 -2.98825 D50 0.54179 -0.00053 0.01468 -0.02267 -0.00821 0.53357 D51 -0.83128 0.00042 0.00659 0.00914 0.01578 -0.81549 D52 1.19332 0.00117 0.00107 0.03122 0.03241 1.22574 D53 -1.54982 0.00161 0.01408 0.00043 0.01419 -1.53563 D54 -2.92288 0.00255 0.00600 0.03223 0.03818 -2.88470 D55 -3.13519 0.00184 -0.00611 0.01430 0.00825 -3.12694 D56 0.94757 0.00189 -0.00404 0.02698 0.02299 0.97056 D57 -1.08812 0.00111 -0.00663 0.01718 0.01060 -1.07753 D58 -0.99681 0.00056 -0.00780 0.00818 0.00026 -0.99655 D59 3.08595 0.00061 -0.00573 0.02085 0.01500 3.10095 D60 1.05026 -0.00018 -0.00832 0.01106 0.00261 1.05286 D61 1.00067 0.00090 -0.00666 0.01198 0.00526 1.00593 D62 -1.19976 0.00095 -0.00459 0.02465 0.02000 -1.17976 D63 3.04774 0.00017 -0.00718 0.01486 0.00761 3.05534 D64 0.83717 -0.00030 0.00318 0.01270 0.01599 0.85316 D65 2.98134 -0.00071 0.00131 0.00542 0.00684 2.98818 D66 -1.21756 -0.00102 0.00255 0.00113 0.00374 -1.21382 D67 -1.19970 0.00076 0.00351 0.01106 0.01452 -1.18519 D68 0.94446 0.00034 0.00164 0.00378 0.00537 0.94983 D69 3.02875 0.00004 0.00288 -0.00051 0.00227 3.03103 D70 3.00954 0.00041 0.00305 0.00939 0.01243 3.02198 D71 -1.12948 -0.00000 0.00119 0.00211 0.00328 -1.12619 D72 0.95482 -0.00031 0.00242 -0.00218 0.00019 0.95500 D73 -2.78677 0.00017 0.00080 -0.00278 -0.00163 -2.78840 D74 -0.03815 0.00024 0.00357 0.02241 0.02622 -0.01194 D75 -0.05850 0.00209 -0.01101 0.03767 0.02658 -0.03193 D76 2.69011 0.00216 -0.00824 0.06287 0.05442 2.74454 D77 0.00522 -0.00172 0.00366 -0.02681 -0.02329 -0.01807 D78 -2.15696 -0.00229 0.00520 -0.03187 -0.02684 -2.18380 D79 2.17993 -0.00196 0.00388 -0.03015 -0.02645 2.15348 D80 -2.74255 -0.00112 0.00202 -0.05358 -0.05148 -2.79403 D81 1.37845 -0.00169 0.00357 -0.05864 -0.05503 1.32342 D82 -0.56784 -0.00136 0.00225 -0.05692 -0.05465 -0.62248 D83 1.40461 0.00199 0.00484 -0.00231 0.00271 1.40732 D84 -0.75756 0.00142 0.00638 -0.00737 -0.00085 -0.75841 D85 -2.70386 0.00175 0.00506 -0.00565 -0.00046 -2.70432 D86 -0.45363 -0.00018 0.00033 0.00234 0.00263 -0.45100 D87 -2.64602 0.00048 -0.00127 0.00328 0.00190 -2.64411 D88 1.61191 -0.00018 -0.00251 -0.00055 -0.00312 1.60879 D89 1.69337 -0.00049 -0.00154 -0.00085 -0.00236 1.69101 D90 -0.49902 0.00018 -0.00314 0.00010 -0.00309 -0.50211 D91 -2.52429 -0.00048 -0.00438 -0.00373 -0.00811 -2.53240 D92 -2.57817 -0.00015 -0.00140 0.00408 0.00270 -2.57547 D93 1.51262 0.00052 -0.00300 0.00503 0.00197 1.51460 D94 -0.51264 -0.00014 -0.00424 0.00120 -0.00305 -0.51569 D95 0.96194 -0.00114 -0.00148 0.00229 0.00072 0.96266 D96 -3.09686 0.00040 -0.00169 -0.00231 -0.00401 -3.10087 D97 -1.06747 -0.00021 -0.00083 -0.00469 -0.00558 -1.07305 D98 3.12858 -0.00059 0.00100 0.00588 0.00682 3.13540 D99 -0.93022 0.00095 0.00079 0.00128 0.00209 -0.92812 D100 1.09917 0.00034 0.00165 -0.00110 0.00053 1.09970 D101 -1.10801 -0.00076 0.00144 0.00502 0.00641 -1.10161 D102 1.11637 0.00078 0.00122 0.00042 0.00168 1.11805 D103 -3.13742 0.00016 0.00209 -0.00196 0.00011 -3.13731 D104 -3.12962 -0.00045 -0.00137 0.01019 0.00889 -3.12074 D105 1.04454 -0.00053 -0.00052 0.00630 0.00581 1.05035 D106 -0.97777 -0.00082 -0.00060 0.00233 0.00177 -0.97600 D107 0.95452 0.00047 -0.00089 0.00542 0.00457 0.95909 D108 -1.15451 0.00039 -0.00003 0.00153 0.00150 -1.15302 D109 3.10637 0.00009 -0.00011 -0.00244 -0.00255 3.10382 D110 -1.09570 0.00022 -0.00079 0.01010 0.00933 -1.08637 D111 3.07845 0.00015 0.00007 0.00620 0.00626 3.08471 D112 1.05615 -0.00015 -0.00001 0.00224 0.00221 1.05836 D113 -1.00939 -0.00132 -0.00485 -0.01336 -0.01817 -1.02756 D114 1.03245 -0.00059 -0.00483 -0.00499 -0.00979 1.02266 D115 -3.13645 -0.00062 -0.00604 -0.00490 -0.01088 3.13585 D116 3.06083 0.00007 0.00108 0.00026 0.00136 3.06219 D117 -1.18052 0.00079 0.00109 0.00863 0.00974 -1.17078 D118 0.93376 0.00076 -0.00011 0.00872 0.00865 0.94241 D119 1.01995 0.00001 -0.00105 0.00158 0.00051 1.02046 D120 3.06179 0.00073 -0.00103 0.00994 0.00888 3.07067 D121 -1.10711 0.00070 -0.00224 0.01003 0.00779 -1.09932 D122 -3.13027 0.00056 -0.00034 0.00435 0.00400 -3.12626 D123 1.13115 0.00011 -0.00084 -0.00236 -0.00323 1.12792 D124 -0.97679 -0.00022 -0.00098 -0.00786 -0.00887 -0.98567 D125 1.02776 0.00005 -0.00088 0.00019 -0.00064 1.02712 D126 -0.99401 -0.00041 -0.00139 -0.00652 -0.00788 -1.00188 D127 -3.10195 -0.00074 -0.00153 -0.01202 -0.01352 -3.11547 D128 -1.00469 0.00063 -0.00086 0.00626 0.00539 -0.99930 D129 -3.02646 0.00018 -0.00137 -0.00045 -0.00184 -3.02830 D130 1.14878 -0.00015 -0.00151 -0.00595 -0.00748 1.14130 D131 0.98668 -0.00038 0.00162 -0.00076 0.00080 0.98747 D132 -1.11932 -0.00026 0.00182 -0.00300 -0.00121 -1.12053 D133 3.12024 -0.00035 0.00133 -0.00511 -0.00380 3.11643 D134 3.12156 -0.00021 0.00071 -0.00561 -0.00491 3.11665 D135 1.01556 -0.00009 0.00091 -0.00785 -0.00692 1.00865 D136 -1.02807 -0.00018 0.00042 -0.00997 -0.00951 -1.03757 D137 -1.12243 -0.00013 0.00128 -0.00306 -0.00181 -1.12423 D138 3.05477 -0.00001 0.00148 -0.00530 -0.00382 3.05095 D139 1.01114 -0.00010 0.00099 -0.00741 -0.00641 1.00473 D140 -0.97102 -0.00061 -0.00003 -0.00512 -0.00517 -0.97619 D141 1.13204 -0.00026 -0.00067 0.00047 -0.00021 1.13183 D142 -3.10529 -0.00055 -0.00060 -0.00213 -0.00272 -3.10801 D143 1.13484 -0.00018 -0.00060 -0.00018 -0.00080 1.13404 D144 -3.04529 0.00017 -0.00124 0.00540 0.00416 -3.04113 D145 -0.99943 -0.00011 -0.00117 0.00280 0.00165 -0.99779 D146 -3.11490 0.00015 -0.00024 0.00479 0.00454 -3.11037 D147 -1.01185 0.00050 -0.00088 0.01038 0.00949 -1.00235 D148 1.03401 0.00021 -0.00081 0.00778 0.00699 1.04100 Item Value Threshold Converged? Maximum Force 0.016342 0.000450 NO RMS Force 0.001665 0.000300 NO Maximum Displacement 0.133782 0.001800 NO RMS Displacement 0.027051 0.001200 NO Predicted change in Energy=-1.930667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066208 -0.042161 -0.101056 2 6 0 -0.013491 -0.064326 1.434765 3 6 0 1.374924 0.030341 2.076438 4 6 0 2.178452 1.237392 1.561287 5 6 0 2.281050 1.337613 0.011054 6 6 0 0.893793 1.127837 -0.594673 7 6 0 0.602333 1.717358 -1.918547 8 6 0 1.593699 2.550107 -2.684606 9 6 0 2.964708 2.792947 -2.000160 10 6 0 2.891842 2.707771 -0.452202 11 6 0 4.273928 3.016039 0.167235 12 1 0 4.200472 3.034586 1.258819 13 1 0 4.988540 2.221990 -0.089224 14 6 0 4.834170 4.361675 -0.321434 15 1 0 5.818408 4.531978 0.128829 16 1 0 4.184053 5.175085 0.032026 17 6 0 4.925735 4.409638 -1.849302 18 6 0 3.554179 4.135872 -2.475532 19 1 0 2.860913 4.946635 -2.204562 20 1 0 3.622221 4.135524 -3.570883 21 1 0 5.646720 3.657995 -2.201489 22 1 0 5.302289 5.383332 -2.181416 23 1 0 2.207291 3.492436 -0.101762 24 1 0 3.647387 2.001828 -2.335759 25 1 0 1.111627 3.508201 -2.916537 26 1 0 1.715986 2.058269 -3.660093 27 1 0 -0.206039 1.261734 -2.491388 28 35 0 -0.410145 2.841006 -0.444215 29 6 0 3.126560 0.148528 -0.553182 30 1 0 2.803920 -0.813425 -0.155450 31 1 0 3.103660 0.083124 -1.645371 32 1 0 4.168197 0.293753 -0.252488 33 1 0 1.719025 2.164978 1.929981 34 1 0 3.188745 1.204735 1.978015 35 1 0 1.928311 -0.898476 1.893979 36 1 0 1.274719 0.107062 3.164443 37 1 0 -0.635845 0.781179 1.757015 38 1 0 -0.531852 -0.974613 1.751558 39 1 0 0.554588 -0.949694 -0.482215 40 1 0 -0.934536 -0.012763 -0.544755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538047 0.000000 3 C 2.541550 1.532450 0.000000 4 C 2.976947 2.552468 1.538835 0.000000 5 C 2.611871 3.042582 2.606882 1.556853 0.000000 6 C 1.515734 2.522506 2.927596 2.512074 1.528199 7 C 2.585848 3.846861 4.404864 3.850164 2.585663 8 C 3.965831 5.136880 5.391162 4.482495 3.034662 9 C 4.477246 5.369580 5.174752 3.965079 2.574950 10 C 3.958489 4.436905 3.982925 2.593275 1.570034 11 C 5.208596 5.429294 4.578610 3.081879 2.610185 12 H 5.329894 5.233708 4.204487 2.722123 2.849705 13 H 5.418106 5.707021 4.748856 3.404440 2.850032 14 C 6.494289 6.795111 6.039588 4.512052 3.971639 15 H 7.352782 7.539398 6.618343 5.114246 4.767677 16 H 6.647858 6.858461 6.207997 4.676163 4.283463 17 C 6.818348 7.429495 6.870075 5.407663 4.460114 18 C 5.938017 6.757245 6.505765 5.156522 3.954013 19 H 6.092881 6.827637 6.686185 5.329714 4.274370 20 H 6.491378 7.477544 7.334515 6.068180 4.738916 21 H 7.017485 7.688694 7.050446 5.660979 4.648361 22 H 7.821791 8.426818 7.887207 6.399609 5.504785 23 H 4.132507 4.465797 4.174146 2.802104 2.159035 24 H 4.690057 5.646935 5.340256 4.234277 2.795638 25 H 4.650259 5.741313 6.090537 5.132796 3.827505 26 H 4.449755 5.783950 6.093981 5.305707 3.783644 27 H 2.736412 4.148517 4.988067 4.702187 3.528963 28 Br 2.942334 3.482651 4.176123 3.646156 3.116085 29 C 3.099440 3.722521 3.161819 2.560374 1.564345 30 H 2.844797 3.320803 2.781240 2.746679 2.219928 31 H 3.409798 4.384702 4.104044 3.531430 2.234765 32 H 4.118505 4.523445 3.646321 2.852949 2.172654 33 H 3.424672 2.866469 2.167148 1.098828 2.163951 34 H 3.953166 3.487112 2.163061 1.093353 2.170369 35 H 2.860221 2.162702 1.096463 2.176049 2.944474 36 H 3.485147 2.163480 1.095300 2.159743 3.531405 37 H 2.150162 1.098203 2.170019 2.857746 3.444746 38 H 2.158546 1.094385 2.179742 3.503559 4.035859 39 H 1.098824 2.186642 2.860092 3.405317 2.907878 40 H 1.095091 2.183915 3.493726 3.960934 3.531633 6 7 8 9 10 6 C 0.000000 7 C 1.478217 0.000000 8 C 2.623078 1.504368 0.000000 9 C 3.006106 2.596992 1.551484 0.000000 10 C 2.551213 2.893602 2.587211 1.552011 0.000000 11 C 3.946026 4.417880 3.941283 2.541934 1.545604 12 H 4.243260 4.977685 4.751903 3.493773 2.178741 13 H 4.268442 4.779109 4.285862 2.841402 2.182631 14 C 5.104795 5.239429 4.400797 2.962080 2.554434 15 H 6.030213 6.270668 5.448981 3.962377 3.497159 16 H 5.253455 5.346899 4.580452 3.360233 2.826999 17 C 5.347978 5.093620 3.906155 2.545992 2.997492 18 C 4.434362 3.856532 2.530187 1.541721 2.563597 19 H 4.587431 3.951104 2.753111 2.165855 2.843279 20 H 5.034713 4.206836 2.722855 2.168412 3.506866 21 H 5.619064 5.412205 4.229397 2.825249 3.398866 22 H 6.329442 5.966410 4.694039 3.493885 3.994880 23 H 2.749467 3.004580 2.817013 2.160297 1.098688 24 H 3.373058 3.086639 2.154052 1.097518 2.148719 25 H 3.332363 2.112460 1.097328 2.187520 3.143692 26 H 3.307342 2.095096 1.099288 2.203278 3.477795 27 H 2.196608 1.090507 2.221777 3.555215 3.980724 28 Br 2.158203 2.112191 3.019828 3.716572 3.304683 29 C 2.438445 3.270652 3.558119 3.018756 2.571968 30 H 2.758622 3.789506 4.378882 4.053976 3.534772 31 H 2.660621 3.000330 3.073434 2.736480 2.890899 32 H 3.396249 4.185426 4.199330 3.278523 2.737965 33 H 2.851411 4.032187 4.632326 4.170382 2.710151 34 H 3.448397 4.704838 5.108251 4.289346 2.872842 35 H 3.371878 4.810006 5.741788 5.464891 4.408852 36 H 3.913827 5.374192 6.346778 6.061614 4.739081 37 H 2.826730 3.989896 5.275222 5.579208 4.586608 38 H 3.457970 4.690709 6.051542 6.363633 5.489826 39 H 2.108042 3.029603 4.263670 4.703211 4.340588 40 H 2.155515 2.691206 4.187987 5.019394 4.695853 11 12 13 14 15 11 C 0.000000 12 H 1.094210 0.000000 13 H 1.098615 1.760279 0.000000 14 C 1.537337 2.158689 2.157777 0.000000 15 H 2.164479 2.477252 2.464198 1.095658 0.000000 16 H 2.165142 2.467190 3.063114 1.099646 1.758998 17 C 2.536413 3.475225 2.808491 1.531360 2.173668 18 C 2.959101 3.946632 3.378580 2.515850 3.473662 19 H 3.368862 4.176764 4.052794 2.789640 3.789912 20 H 3.956197 4.987230 4.201237 3.475469 4.320681 21 H 2.812032 3.801843 2.637608 2.165644 2.494736 22 H 3.489666 4.308808 3.803918 2.173121 2.515634 23 H 2.137826 2.456334 3.057701 2.775666 3.764835 24 H 2.772392 3.780673 2.625659 3.321873 4.145985 25 H 4.444324 5.215254 4.967745 4.617391 5.698786 26 H 4.702002 5.596567 4.846392 5.116189 6.107785 27 H 5.496904 6.051809 5.803114 6.302542 7.338528 28 Br 4.727054 4.918901 5.445640 5.461716 6.479401 29 C 3.171446 3.572949 2.825150 4.551950 5.189010 30 H 4.114588 4.331016 3.740413 5.561575 6.143393 31 H 3.641024 4.283508 3.247940 4.801403 5.505447 32 H 2.756481 3.130056 2.101836 4.122652 4.564116 33 H 3.218557 2.713717 3.843198 4.427017 5.064759 34 H 2.781613 2.211151 2.923619 4.238061 4.626572 35 H 4.879240 4.586406 4.799521 6.404784 6.909301 36 H 5.142048 4.556515 5.371381 6.551546 7.031354 37 H 5.623866 5.358732 6.092474 6.860099 7.640476 38 H 6.444448 6.221846 6.639388 7.846493 8.560468 39 H 5.475610 5.674342 5.465707 6.822852 7.624297 40 H 6.067014 6.237590 6.347004 7.243172 8.167658 16 17 18 19 20 16 H 0.000000 17 C 2.162266 0.000000 18 C 2.786495 1.532409 0.000000 19 H 2.608681 2.162883 1.100627 0.000000 20 H 3.791741 2.176724 1.097463 1.761910 0.000000 21 H 3.070757 1.099465 2.163837 3.069417 2.490355 22 H 2.488603 1.095524 2.167613 2.480233 2.512025 23 H 2.599384 3.359329 2.804086 2.638879 3.801367 24 H 3.995495 2.769181 2.140647 3.050843 2.465527 25 H 4.573000 4.061896 2.560179 2.374027 2.669229 26 H 5.425647 4.371543 3.016384 3.431048 2.820759 27 H 6.399597 6.054475 4.732880 4.802807 4.907092 28 Br 5.175074 5.736417 4.638835 4.269931 5.264200 29 C 5.169820 4.803542 4.447156 5.081285 5.024773 30 H 6.148347 5.886562 5.517355 6.113951 6.068517 31 H 5.468910 4.698964 4.161358 4.901567 4.516465 32 H 4.889643 4.479306 4.481163 5.212379 5.105786 33 H 4.328897 5.440999 5.163406 5.112335 6.145301 34 H 4.532239 5.285536 5.344080 5.621676 6.290286 35 H 6.741171 7.153514 6.861540 7.199521 7.620709 36 H 6.630318 7.548491 7.296339 7.400250 8.191697 37 H 6.746364 7.556613 6.835549 6.728480 7.600610 38 H 7.938221 8.470042 7.789801 7.888151 8.467480 39 H 7.137954 7.049701 6.231680 6.561426 6.694004 40 H 7.310705 7.456691 6.409964 6.461890 6.865113 21 22 23 24 25 21 H 0.000000 22 H 1.759495 0.000000 23 H 4.033105 4.180844 0.000000 24 H 2.599664 3.767903 3.047381 0.000000 25 H 4.593560 4.649534 3.020545 3.006084 0.000000 26 H 4.487462 5.109217 3.867808 2.342510 1.737938 27 H 6.330947 6.886604 4.063312 3.926939 2.638865 28 Br 6.359331 6.489467 2.718935 4.554747 2.978811 29 C 4.624336 5.898145 3.497222 2.623655 4.575238 30 H 5.679911 6.981846 4.347331 3.659349 5.400362 31 H 4.422231 5.763117 3.848327 2.110380 4.161156 32 H 4.159659 5.559743 3.754923 2.743863 5.174211 33 H 5.892787 6.332549 2.475587 4.684201 5.065760 34 H 5.434003 6.263275 3.243810 4.410710 5.794568 35 H 7.166649 8.213019 4.831244 5.409036 6.574712 36 H 7.779251 8.522826 4.795680 6.282668 6.969410 37 H 7.963445 8.482481 4.346193 6.048708 5.686159 38 H 8.675391 9.483088 5.558078 6.559833 6.677407 39 H 7.079302 8.095379 4.754860 4.659669 5.109701 40 H 7.715709 8.408001 4.727974 5.316041 4.712677 26 27 28 29 30 26 H 0.000000 27 H 2.386319 0.000000 28 Br 3.933825 2.593584 0.000000 29 C 3.910207 4.012740 4.446301 0.000000 30 H 4.659694 4.338519 4.875291 1.089789 0.000000 31 H 3.144192 3.613720 4.625529 1.094385 1.764514 32 H 4.553969 5.008353 5.242755 1.093854 1.759691 33 H 5.591093 4.906141 3.259936 3.494757 3.794325 34 H 5.889465 5.612786 4.636441 2.743429 2.961879 35 H 6.295644 5.334173 4.991919 2.919009 2.230265 36 H 7.111696 5.959391 4.830697 4.153526 3.769276 37 H 6.042113 4.297045 3.023119 4.460151 4.246442 38 H 6.598266 4.807286 4.403997 4.467354 3.845782 39 H 4.527206 3.083139 3.911722 2.797528 2.277024 40 H 4.584733 2.438120 2.903290 4.064306 3.843003 31 32 33 34 35 31 H 0.000000 32 H 1.765709 0.000000 33 H 4.362852 3.776652 0.000000 34 H 3.793966 2.600838 1.756261 0.000000 35 H 3.856420 3.323525 3.070806 2.453416 0.000000 36 H 5.145864 4.481349 2.440557 2.505193 1.747104 37 H 5.103667 5.230154 2.736828 3.854313 3.068371 38 H 5.086736 5.264543 3.867210 4.317833 2.465459 39 H 2.986203 3.828460 4.108015 4.199176 2.745184 40 H 4.186595 5.120280 4.231815 4.984789 3.863652 36 37 38 39 40 36 H 0.000000 37 H 2.466889 0.000000 38 H 2.535738 1.758877 0.000000 39 H 3.864381 3.070376 2.484093 0.000000 40 H 4.318949 2.453102 2.521976 1.760467 0.000000 Stoichiometry C15H24Br(1+) Framework group C1[X(C15H24Br)] Deg. of freedom 114 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 -2.609094 0.285276 0.983434 2 6 0 -3.224354 1.168754 -0.114979 3 6 0 -2.334195 2.373252 -0.439332 4 6 0 -0.890079 1.961980 -0.776074 5 6 0 -0.210422 1.045116 0.282802 6 6 0 -1.173916 -0.079527 0.659963 7 6 0 -0.615184 -1.351052 1.166094 8 6 0 0.861653 -1.608605 1.291563 9 6 0 1.802555 -0.463368 0.833044 10 6 0 1.154573 0.463164 -0.230157 11 6 0 2.161908 1.543570 -0.685011 12 1 0 1.730041 2.143862 -1.491508 13 1 0 2.376686 2.232587 0.143289 14 6 0 3.483951 0.927070 -1.170329 15 1 0 4.171773 1.726568 -1.467264 16 1 0 3.294800 0.326869 -2.072106 17 6 0 4.119305 0.042876 -0.093487 18 6 0 3.140899 -1.052286 0.344254 19 1 0 2.946323 -1.727624 -0.502763 20 1 0 3.579668 -1.667317 1.140271 21 1 0 4.395443 0.657191 0.775528 22 1 0 5.046204 -0.408317 -0.464241 23 1 0 0.924682 -0.145971 -1.115155 24 1 0 2.022321 0.156736 1.711520 25 1 0 1.085549 -2.527741 0.735516 26 1 0 1.037020 -1.872087 2.344302 27 1 0 -1.277215 -1.971737 1.770800 28 35 0 -1.312447 -1.659525 -0.803683 29 6 0 0.002350 1.828534 1.620022 30 1 0 -0.900040 2.346904 1.943481 31 1 0 0.335395 1.191168 2.444960 32 1 0 0.773644 2.586590 1.455788 33 1 0 -0.877153 1.432857 -1.739031 34 1 0 -0.278909 2.859074 -0.906889 35 1 0 -2.341382 3.073452 0.404409 36 1 0 -2.754240 2.925614 -1.286764 37 1 0 -3.364013 0.551094 -1.012220 38 1 0 -4.220834 1.490539 0.203078 39 1 0 -2.584668 0.814958 1.945854 40 1 0 -3.205152 -0.620425 1.137201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6224764 0.3541058 0.2825218 Standard basis: 6-31G(d) (6D, 7F) There are 303 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 599 primitive gaussians, 303 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1667.2233042637 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 303 RedAO= T EigKep= 7.16D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556291/Gau-32474.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 0.003397 -0.000015 0.002504 Ang= 0.48 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -3157.50995883 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0069 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 -0.001132588 0.004492930 0.000069232 2 6 -0.000565385 -0.000683700 0.000322420 3 6 0.000504234 -0.000188943 -0.000694453 4 6 -0.000490148 0.000648554 -0.000516241 5 6 -0.003986051 0.002929156 0.000965123 6 6 0.008114618 -0.009983053 -0.008864037 7 6 -0.001103583 0.001756271 0.007382292 8 6 0.000569403 0.000468840 0.001146373 9 6 -0.001161804 0.000620783 -0.000071360 10 6 0.000762845 -0.001213320 -0.001776503 11 6 -0.000239123 -0.000434358 0.000059501 12 1 -0.000200725 -0.000414753 0.000400585 13 1 0.000073271 0.000569826 -0.000020527 14 6 -0.000111632 -0.000000746 0.000204814 15 1 -0.000100804 -0.000273865 0.000117714 16 1 0.000319802 0.000045759 -0.000035160 17 6 -0.000259879 0.000064471 -0.000227227 18 6 -0.000131626 -0.000098506 -0.000110884 19 1 0.000027363 -0.000106834 -0.000052134 20 1 -0.000046819 -0.000015280 -0.000086714 21 1 0.000102743 0.000278661 0.000061991 22 1 -0.000255719 0.000011344 -0.000140738 23 1 0.000236575 0.000423283 0.000504820 24 1 0.000202653 0.001204126 -0.000454039 25 1 -0.000203256 -0.000465240 -0.001125454 26 1 0.000778063 -0.000476514 0.000162415 27 1 -0.000166932 0.000252727 0.001248440 28 35 -0.002184281 0.004532473 0.000018840 29 6 0.000245841 -0.001553937 0.000671388 30 1 -0.000413899 -0.000686137 0.000741765 31 1 -0.000433886 -0.000338201 0.000691138 32 1 -0.000732266 -0.000003879 -0.000180542 33 1 0.000002421 -0.000035860 -0.000088427 34 1 0.000140346 0.000027515 -0.000105268 35 1 0.000224642 -0.000370627 -0.000097160 36 1 -0.000081971 0.000474404 -0.000096725 37 1 0.000053167 -0.000397765 0.000066840 38 1 0.000230564 -0.000057914 0.000112216 39 1 0.000932976 -0.000315120 0.000705611 40 1 0.000480849 -0.000686571 -0.000909926 ------------------------------------------------------------------- Cartesian Forces: Max 0.009983053 RMS 0.001833586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005055132 RMS 0.000726965 Search for a local minimum. Step number 5 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.98D-03 DEPred=-1.93D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.4270D+00 7.0814D-01 Trust test= 1.03D+00 RLast= 2.36D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00402 0.00459 0.00468 0.00508 Eigenvalues --- 0.00581 0.00598 0.00946 0.01415 0.01715 Eigenvalues --- 0.01807 0.02129 0.02355 0.02665 0.02960 Eigenvalues --- 0.03186 0.03322 0.03661 0.03735 0.03986 Eigenvalues --- 0.04041 0.04174 0.04351 0.04621 0.04661 Eigenvalues --- 0.04745 0.04774 0.04810 0.04851 0.04928 Eigenvalues --- 0.05060 0.05141 0.05245 0.05503 0.05528 Eigenvalues --- 0.05649 0.05693 0.05804 0.06603 0.06774 Eigenvalues --- 0.06941 0.07791 0.07975 0.08139 0.08151 Eigenvalues --- 0.08163 0.08170 0.08208 0.08293 0.08400 Eigenvalues --- 0.08586 0.08619 0.09062 0.09945 0.10338 Eigenvalues --- 0.11151 0.12031 0.12161 0.12738 0.13374 Eigenvalues --- 0.13767 0.14952 0.15251 0.15437 0.15977 Eigenvalues --- 0.16001 0.16081 0.16825 0.17156 0.19685 Eigenvalues --- 0.19994 0.20256 0.21974 0.23797 0.25500 Eigenvalues --- 0.26576 0.26882 0.27095 0.27184 0.27637 Eigenvalues --- 0.28064 0.28171 0.28581 0.28693 0.28725 Eigenvalues --- 0.28845 0.29174 0.29866 0.30827 0.31695 Eigenvalues --- 0.31868 0.31877 0.31894 0.31906 0.31938 Eigenvalues --- 0.31940 0.31953 0.31974 0.31993 0.32008 Eigenvalues --- 0.32046 0.32067 0.32092 0.32100 0.32122 Eigenvalues --- 0.32151 0.32152 0.32175 0.32219 0.32352 Eigenvalues --- 0.32383 0.33226 0.34958 0.36248 RFO step: Lambda=-2.62648848D-03 EMin= 2.30840844D-03 Quartic linear search produced a step of 0.09453. Iteration 1 RMS(Cart)= 0.04555654 RMS(Int)= 0.00070704 Iteration 2 RMS(Cart)= 0.00114999 RMS(Int)= 0.00019283 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00019282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90649 0.00015 -0.00070 -0.00047 -0.00117 2.90531 R2 2.86432 -0.00200 -0.00132 -0.01076 -0.01193 2.85239 R3 2.07648 0.00043 0.00074 0.00342 0.00415 2.08063 R4 2.06942 -0.00009 0.00060 0.00110 0.00170 2.07112 R5 2.89591 -0.00025 -0.00015 0.00034 0.00022 2.89613 R6 2.07530 -0.00032 0.00049 -0.00013 0.00036 2.07566 R7 2.06809 -0.00003 0.00068 0.00144 0.00212 2.07021 R8 2.90798 -0.00026 0.00012 -0.00099 -0.00102 2.90695 R9 2.07201 0.00044 0.00041 0.00216 0.00257 2.07459 R10 2.06982 -0.00005 0.00066 0.00128 0.00194 2.07175 R11 2.94203 -0.00124 -0.00008 -0.00589 -0.00597 2.93606 R12 2.07648 -0.00006 0.00048 0.00078 0.00126 2.07775 R13 2.06614 0.00009 0.00052 0.00133 0.00185 2.06799 R14 2.88788 -0.00348 -0.00057 -0.01549 -0.01622 2.87166 R15 2.96693 0.00079 -0.00043 0.00464 0.00401 2.97094 R16 2.95618 0.00055 0.00073 0.00577 0.00650 2.96269 R17 2.79343 -0.00506 -0.00330 -0.03130 -0.03458 2.75884 R18 4.07841 0.00467 0.00390 0.06769 0.07094 4.14936 R19 2.84284 0.00015 -0.00090 -0.00392 -0.00454 2.83831 R20 2.06076 -0.00064 0.00057 -0.00052 0.00006 2.06081 R21 3.99146 -0.00046 -0.00240 -0.01135 -0.01299 3.97847 R22 2.93188 -0.00150 -0.00025 -0.00453 -0.00464 2.92724 R23 2.07365 -0.00008 0.00070 0.00152 0.00222 2.07587 R24 2.07735 0.00015 0.00079 0.00266 0.00345 2.08080 R25 2.93288 -0.00032 -0.00103 -0.00351 -0.00483 2.92805 R26 2.91343 -0.00036 0.00031 -0.00046 -0.00015 2.91328 R27 2.07401 -0.00060 0.00092 0.00048 0.00140 2.07541 R28 2.92077 -0.00030 0.00044 -0.00122 -0.00079 2.91998 R29 2.07622 0.00032 0.00014 0.00038 0.00053 2.07675 R30 2.06776 0.00040 0.00050 0.00227 0.00277 2.07053 R31 2.07608 -0.00036 0.00042 -0.00030 0.00012 2.07620 R32 2.90515 0.00018 -0.00024 0.00013 -0.00011 2.90504 R33 2.07049 -0.00008 0.00070 0.00132 0.00202 2.07251 R34 2.07803 -0.00017 0.00057 0.00075 0.00132 2.07935 R35 2.89385 0.00053 -0.00040 0.00182 0.00151 2.89536 R36 2.89583 -0.00017 -0.00018 0.00036 0.00019 2.89602 R37 2.07769 -0.00014 0.00056 0.00083 0.00139 2.07908 R38 2.07024 -0.00004 0.00069 0.00146 0.00215 2.07239 R39 2.07988 -0.00011 0.00046 0.00063 0.00109 2.08098 R40 2.07390 0.00008 0.00057 0.00146 0.00203 2.07593 R41 2.05940 0.00100 0.00027 0.00330 0.00357 2.06297 R42 2.06809 -0.00066 0.00078 -0.00016 0.00062 2.06870 R43 2.06708 -0.00075 0.00067 -0.00078 -0.00010 2.06698 A1 1.94401 0.00074 -0.00094 0.00563 0.00487 1.94888 A2 1.93639 -0.00044 -0.00005 -0.01122 -0.01146 1.92494 A3 1.93651 0.00010 0.00024 0.00975 0.00999 1.94650 A4 1.85656 -0.00057 0.00095 -0.00778 -0.00681 1.84974 A5 1.92440 -0.00001 -0.00018 0.00404 0.00359 1.92799 A6 1.86272 0.00012 0.00005 -0.00150 -0.00137 1.86134 A7 1.95011 -0.00074 -0.00013 -0.00088 -0.00119 1.94891 A8 1.88734 0.00020 0.00055 0.00147 0.00205 1.88939 A9 1.90242 0.00043 -0.00072 -0.00019 -0.00083 1.90159 A10 1.92092 0.00007 -0.00004 -0.00034 -0.00024 1.92068 A11 1.93833 0.00020 -0.00012 -0.00106 -0.00121 1.93711 A12 1.86191 -0.00013 0.00050 0.00116 0.00163 1.86354 A13 1.96207 -0.00001 0.00026 0.00165 0.00178 1.96385 A14 1.91267 0.00005 0.00017 0.00182 0.00202 1.91469 A15 1.91492 -0.00000 -0.00072 -0.00367 -0.00435 1.91057 A16 1.92326 -0.00005 0.00044 0.00109 0.00153 1.92480 A17 1.90219 -0.00011 -0.00008 -0.00293 -0.00296 1.89923 A18 1.84503 0.00013 -0.00009 0.00200 0.00189 1.84692 A19 2.00231 -0.00088 0.00122 -0.00272 -0.00156 2.00076 A20 1.90869 0.00060 -0.00110 0.00215 0.00101 1.90970 A21 1.90866 0.00003 -0.00034 -0.00129 -0.00156 1.90710 A22 1.88317 0.00023 -0.00046 0.00137 0.00093 1.88410 A23 1.89711 0.00017 0.00014 -0.00214 -0.00199 1.89512 A24 1.85842 -0.00011 0.00050 0.00310 0.00360 1.86201 A25 1.90289 0.00124 -0.00113 -0.00728 -0.00827 1.89462 A26 1.95586 -0.00035 0.00036 -0.00394 -0.00343 1.95244 A27 1.92393 -0.00157 0.00156 -0.00893 -0.00747 1.91646 A28 1.93477 -0.00083 0.00062 0.00863 0.00871 1.94349 A29 1.81660 -0.00073 0.00141 -0.00466 -0.00325 1.81335 A30 1.92480 0.00220 -0.00274 0.01590 0.01333 1.93814 A31 2.06294 -0.00005 0.00208 0.00471 0.00638 2.06932 A32 2.08500 -0.00080 -0.00180 -0.00018 -0.00259 2.08241 A33 1.83397 0.00111 -0.00017 -0.00756 -0.00788 1.82609 A34 2.07056 0.00130 0.00050 0.01898 0.01820 2.08876 A35 1.99529 -0.00145 -0.00117 -0.02965 -0.03060 1.96468 A36 2.14943 0.00074 -0.00050 0.00157 0.00049 2.14992 A37 2.03754 -0.00154 0.00074 -0.00605 -0.00503 2.03252 A38 2.04012 0.00071 0.00059 -0.00152 -0.00084 2.03928 A39 1.95719 -0.00256 -0.00110 0.00515 0.00384 1.96103 A40 1.80657 0.00011 -0.00342 -0.02108 -0.02450 1.78207 A41 2.03122 -0.00049 0.00027 0.00211 0.00195 2.03317 A42 1.87700 -0.00028 -0.00090 0.00081 -0.00003 1.87697 A43 1.85200 0.00076 0.00011 -0.00095 -0.00070 1.85130 A44 1.92281 0.00064 0.00066 0.00908 0.00999 1.93280 A45 1.94250 -0.00042 -0.00043 -0.00880 -0.00925 1.93324 A46 1.82550 -0.00018 0.00027 -0.00289 -0.00266 1.82284 A47 1.97135 -0.00070 0.00022 0.00458 0.00449 1.97584 A48 1.91578 0.00027 0.00053 0.00215 0.00305 1.91883 A49 1.87753 0.00014 -0.00035 -0.00032 -0.00076 1.87677 A50 1.95335 0.00049 -0.00038 -0.00549 -0.00591 1.94744 A51 1.86986 0.00009 -0.00036 0.00278 0.00247 1.87233 A52 1.87106 -0.00030 0.00033 -0.00396 -0.00365 1.86741 A53 1.93955 0.00053 -0.00152 0.01975 0.01764 1.95718 A54 1.98633 -0.00006 0.00094 0.00594 0.00724 1.99357 A55 1.86164 -0.00040 0.00101 -0.00796 -0.00692 1.85472 A56 1.92495 0.00002 -0.00066 -0.00266 -0.00337 1.92158 A57 1.88408 -0.00009 0.00036 -0.00607 -0.00565 1.87843 A58 1.86176 -0.00005 0.00001 -0.01133 -0.01143 1.85032 A59 1.92108 -0.00013 0.00067 0.00118 0.00184 1.92292 A60 1.92190 0.00027 -0.00003 0.00313 0.00312 1.92502 A61 1.95309 -0.00021 0.00074 -0.00264 -0.00195 1.95115 A62 1.86376 -0.00005 0.00034 0.00134 0.00165 1.86542 A63 1.90364 0.00030 -0.00129 -0.00034 -0.00156 1.90208 A64 1.89800 -0.00018 -0.00045 -0.00254 -0.00304 1.89496 A65 1.91006 -0.00024 0.00043 -0.00131 -0.00085 1.90920 A66 1.90693 0.00009 0.00021 0.00105 0.00129 1.90822 A67 1.94588 0.00014 -0.00076 0.00075 -0.00012 1.94575 A68 1.85878 -0.00001 0.00027 -0.00028 -0.00002 1.85875 A69 1.92990 0.00018 -0.00079 -0.00164 -0.00240 1.92749 A70 1.91015 -0.00017 0.00070 0.00142 0.00216 1.91231 A71 1.92689 -0.00009 -0.00044 0.00410 0.00359 1.93048 A72 1.91494 -0.00009 0.00049 -0.00049 0.00002 1.91497 A73 1.92928 0.00023 -0.00061 -0.00107 -0.00166 1.92762 A74 1.91122 0.00014 0.00012 -0.00027 -0.00013 1.91109 A75 1.92041 -0.00015 0.00022 -0.00175 -0.00151 1.91890 A76 1.85992 -0.00004 0.00025 -0.00071 -0.00047 1.85945 A77 1.95177 -0.00021 0.00064 0.00171 0.00231 1.95408 A78 1.90171 -0.00004 0.00013 -0.00112 -0.00097 1.90074 A79 1.90834 0.00012 -0.00007 0.00032 0.00026 1.90861 A80 1.90875 0.00001 -0.00017 0.00011 -0.00010 1.90865 A81 1.93097 0.00018 -0.00083 -0.00167 -0.00244 1.92853 A82 1.85981 -0.00005 0.00029 0.00059 0.00087 1.86068 A83 1.95984 -0.00063 0.00030 -0.00494 -0.00466 1.95518 A84 1.97586 0.00021 -0.00126 -0.00185 -0.00312 1.97274 A85 1.89085 -0.00001 0.00111 0.00306 0.00417 1.89502 A86 1.88103 0.00010 -0.00010 0.00004 -0.00009 1.88095 A87 1.87422 0.00018 0.00023 0.00141 0.00163 1.87585 A88 1.87780 0.00017 -0.00022 0.00277 0.00256 1.88036 D1 -0.89508 0.00064 -0.00066 0.02230 0.02151 -0.87357 D2 1.22155 0.00040 -0.00042 0.02231 0.02183 1.24338 D3 -3.04388 0.00058 0.00009 0.02437 0.02443 -3.01945 D4 1.16959 0.00012 -0.00010 0.00889 0.00870 1.17829 D5 -2.99697 -0.00012 0.00013 0.00889 0.00902 -2.98794 D6 -0.97921 0.00006 0.00064 0.01095 0.01162 -0.96759 D7 -3.04604 0.00005 0.00008 0.00606 0.00596 -3.04008 D8 -0.92942 -0.00019 0.00031 0.00607 0.00629 -0.92313 D9 1.08834 -0.00001 0.00082 0.00813 0.00888 1.09722 D10 0.88603 -0.00074 0.00109 -0.00233 -0.00125 0.88478 D11 -2.63901 0.00086 0.00339 0.06857 0.07166 -2.56735 D12 -1.36431 0.00029 0.00124 0.04167 0.04267 -1.32165 D13 -1.22602 -0.00027 0.00108 0.01304 0.01420 -1.21181 D14 1.53213 0.00132 0.00338 0.08393 0.08711 1.61924 D15 2.80683 0.00075 0.00123 0.05704 0.05812 2.86495 D16 3.04389 -0.00010 0.00060 0.01704 0.01777 3.06165 D17 -0.48115 0.00150 0.00290 0.08793 0.09068 -0.39048 D18 0.79355 0.00093 0.00074 0.06104 0.06168 0.85523 D19 0.92929 -0.00019 -0.00022 -0.01634 -0.01658 0.91271 D20 -1.21573 -0.00016 -0.00108 -0.02019 -0.02125 -1.23699 D21 3.04897 -0.00034 -0.00066 -0.02155 -0.02220 3.02677 D22 -1.16776 -0.00002 -0.00080 -0.01739 -0.01823 -1.18599 D23 2.97040 0.00002 -0.00167 -0.02124 -0.02290 2.94750 D24 0.95192 -0.00016 -0.00124 -0.02260 -0.02385 0.92807 D25 3.05757 -0.00001 -0.00132 -0.01796 -0.01934 3.03823 D26 0.91255 0.00002 -0.00219 -0.02181 -0.02402 0.88853 D27 -1.10593 -0.00016 -0.00176 -0.02316 -0.02497 -1.13090 D28 -0.91389 -0.00021 0.00179 -0.00837 -0.00652 -0.92041 D29 1.20423 -0.00006 0.00122 -0.00685 -0.00563 1.19859 D30 -3.05018 0.00017 0.00100 -0.00264 -0.00163 -3.05181 D31 1.22517 -0.00018 0.00250 -0.00408 -0.00154 1.22362 D32 -2.93990 -0.00004 0.00194 -0.00256 -0.00066 -2.94056 D33 -0.91112 0.00019 0.00172 0.00165 0.00335 -0.90777 D34 -3.04083 -0.00012 0.00259 -0.00275 -0.00011 -3.04094 D35 -0.92271 0.00002 0.00202 -0.00123 0.00077 -0.92193 D36 1.10607 0.00025 0.00181 0.00298 0.00478 1.11085 D37 0.82076 0.00033 -0.00302 0.01974 0.01683 0.83759 D38 2.96925 -0.00009 -0.00279 0.02291 0.01978 2.98903 D39 -1.16313 0.00136 -0.00492 0.03415 0.02912 -1.13400 D40 -1.31126 -0.00003 -0.00209 0.01777 0.01589 -1.29538 D41 0.83723 -0.00045 -0.00185 0.02094 0.01883 0.85606 D42 2.98804 0.00101 -0.00399 0.03218 0.02818 3.01621 D43 2.96327 -0.00011 -0.00251 0.01451 0.01220 2.97548 D44 -1.17142 -0.00053 -0.00228 0.01768 0.01515 -1.15627 D45 0.97939 0.00092 -0.00441 0.02892 0.02449 1.00388 D46 -0.82721 0.00013 0.00105 -0.01567 -0.01460 -0.84181 D47 2.69461 -0.00099 -0.00068 -0.08173 -0.08314 2.61147 D48 1.34554 0.00031 0.00159 -0.05087 -0.04894 1.29660 D49 -2.98825 0.00028 0.00095 -0.01146 -0.01038 -2.99862 D50 0.53357 -0.00084 -0.00078 -0.07752 -0.07891 0.45466 D51 -0.81549 0.00046 0.00149 -0.04666 -0.04472 -0.86021 D52 1.22574 -0.00149 0.00306 -0.03179 -0.02861 1.19712 D53 -1.53563 -0.00260 0.00134 -0.09785 -0.09715 -1.63278 D54 -2.88470 -0.00130 0.00361 -0.06699 -0.06295 -2.94765 D55 -3.12694 -0.00014 0.00078 0.06845 0.06952 -3.05742 D56 0.97056 -0.00055 0.00217 0.05131 0.05356 1.02411 D57 -1.07753 -0.00020 0.00100 0.06709 0.06806 -1.00946 D58 -0.99655 0.00061 0.00002 0.06249 0.06269 -0.93386 D59 3.10095 0.00020 0.00142 0.04535 0.04672 -3.13552 D60 1.05286 0.00055 0.00025 0.06113 0.06123 1.11409 D61 1.00593 0.00053 0.00050 0.07121 0.07192 1.07785 D62 -1.17976 0.00012 0.00189 0.05407 0.05595 -1.12381 D63 3.05534 0.00047 0.00072 0.06985 0.07046 3.12580 D64 0.85316 -0.00006 0.00151 -0.03877 -0.03722 0.81594 D65 2.98818 -0.00025 0.00065 -0.04391 -0.04321 2.94496 D66 -1.21382 0.00009 0.00035 -0.03952 -0.03913 -1.25294 D67 -1.18519 -0.00037 0.00137 -0.02361 -0.02249 -1.20768 D68 0.94983 -0.00056 0.00051 -0.02875 -0.02849 0.92135 D69 3.03103 -0.00022 0.00021 -0.02436 -0.02440 3.00663 D70 3.02198 -0.00007 0.00118 -0.03893 -0.03755 2.98443 D71 -1.12619 -0.00025 0.00031 -0.04407 -0.04354 -1.16973 D72 0.95500 0.00009 0.00002 -0.03968 -0.03946 0.91555 D73 -2.78840 -0.00053 -0.00015 0.00630 0.00631 -2.78209 D74 -0.01194 -0.00069 0.00248 -0.01293 -0.01040 -0.02234 D75 -0.03193 0.00078 0.00251 0.07436 0.07739 0.04546 D76 2.74454 0.00061 0.00515 0.05513 0.06068 2.80522 D77 -0.01807 -0.00092 -0.00220 -0.05187 -0.05388 -0.07195 D78 -2.18380 -0.00119 -0.00254 -0.06609 -0.06857 -2.25237 D79 2.15348 -0.00121 -0.00250 -0.06272 -0.06523 2.08825 D80 -2.79403 -0.00032 -0.00487 -0.03173 -0.03631 -2.83035 D81 1.32342 -0.00059 -0.00520 -0.04595 -0.05100 1.27242 D82 -0.62248 -0.00061 -0.00517 -0.04259 -0.04766 -0.67014 D83 1.40732 0.00107 0.00026 -0.00632 -0.00585 1.40146 D84 -0.75841 0.00080 -0.00008 -0.02054 -0.02055 -0.77896 D85 -2.70432 0.00078 -0.00004 -0.01718 -0.01720 -2.72152 D86 -0.45100 0.00081 0.00025 0.03485 0.03510 -0.41589 D87 -2.64411 0.00048 0.00018 0.03700 0.03715 -2.60696 D88 1.60879 0.00060 -0.00029 0.04074 0.04029 1.64908 D89 1.69101 0.00059 -0.00022 0.04503 0.04490 1.73591 D90 -0.50211 0.00026 -0.00029 0.04718 0.04695 -0.45516 D91 -2.53240 0.00039 -0.00077 0.05092 0.05009 -2.48230 D92 -2.57547 0.00050 0.00026 0.04177 0.04216 -2.53332 D93 1.51460 0.00017 0.00019 0.04392 0.04420 1.55880 D94 -0.51569 0.00030 -0.00029 0.04766 0.04735 -0.46834 D95 0.96266 -0.00064 0.00007 -0.04110 -0.04155 0.92111 D96 -3.10087 -0.00030 -0.00038 -0.02039 -0.02098 -3.12185 D97 -1.07305 -0.00040 -0.00053 -0.03886 -0.03957 -1.11262 D98 3.13540 -0.00044 0.00064 -0.03900 -0.03866 3.09674 D99 -0.92812 -0.00010 0.00020 -0.01829 -0.01809 -0.94622 D100 1.09970 -0.00020 0.00005 -0.03676 -0.03668 1.06302 D101 -1.10161 -0.00047 0.00061 -0.04515 -0.04483 -1.14644 D102 1.11805 -0.00013 0.00016 -0.02444 -0.02427 1.09378 D103 -3.13731 -0.00023 0.00001 -0.04291 -0.04286 3.10302 D104 -3.12074 -0.00034 0.00084 0.00846 0.00914 -3.11160 D105 1.05035 -0.00019 0.00055 0.00798 0.00844 1.05878 D106 -0.97600 -0.00017 0.00017 0.00773 0.00779 -0.96821 D107 0.95909 0.00001 0.00043 0.00490 0.00533 0.96442 D108 -1.15302 0.00016 0.00014 0.00442 0.00463 -1.14839 D109 3.10382 0.00018 -0.00024 0.00417 0.00398 3.10780 D110 -1.08637 -0.00019 0.00088 0.00701 0.00781 -1.07857 D111 3.08471 -0.00004 0.00059 0.00653 0.00710 3.09181 D112 1.05836 -0.00002 0.00021 0.00627 0.00646 1.06482 D113 -1.02756 0.00062 -0.00172 0.04394 0.04203 -0.98553 D114 1.02266 0.00064 -0.00093 0.04817 0.04707 1.06972 D115 3.13585 0.00046 -0.00103 0.04534 0.04405 -3.10329 D116 3.06219 -0.00006 0.00013 0.01508 0.01535 3.07753 D117 -1.17078 -0.00004 0.00092 0.01931 0.02038 -1.15040 D118 0.94241 -0.00022 0.00082 0.01648 0.01736 0.95977 D119 1.02046 0.00006 0.00005 0.03012 0.03013 1.05059 D120 3.07067 0.00009 0.00084 0.03435 0.03516 3.10584 D121 -1.09932 -0.00009 0.00074 0.03152 0.03214 -1.06718 D122 -3.12626 -0.00007 0.00038 0.00396 0.00436 -3.12190 D123 1.12792 0.00002 -0.00031 0.00444 0.00414 1.13206 D124 -0.98567 0.00008 -0.00084 0.00148 0.00065 -0.98502 D125 1.02712 0.00002 -0.00006 0.00445 0.00439 1.03151 D126 -1.00188 0.00011 -0.00074 0.00493 0.00417 -0.99771 D127 -3.11547 0.00017 -0.00128 0.00197 0.00067 -3.11479 D128 -0.99930 0.00001 0.00051 0.00444 0.00495 -0.99435 D129 -3.02830 0.00011 -0.00017 0.00493 0.00473 -3.02357 D130 1.14130 0.00016 -0.00071 0.00197 0.00123 1.14253 D131 0.98747 0.00003 0.00008 -0.01401 -0.01393 0.97354 D132 -1.12053 -0.00004 -0.00011 -0.01598 -0.01608 -1.13661 D133 3.11643 -0.00007 -0.00036 -0.01417 -0.01453 3.10190 D134 3.11665 -0.00006 -0.00046 -0.01631 -0.01677 3.09988 D135 1.00865 -0.00012 -0.00065 -0.01827 -0.01893 0.98972 D136 -1.03757 -0.00015 -0.00090 -0.01647 -0.01738 -1.05495 D137 -1.12423 -0.00006 -0.00017 -0.01676 -0.01692 -1.14115 D138 3.05095 -0.00013 -0.00036 -0.01872 -0.01907 3.03188 D139 1.00473 -0.00016 -0.00061 -0.01692 -0.01752 0.98721 D140 -0.97619 0.00024 -0.00049 0.00989 0.00943 -0.96676 D141 1.13183 0.00005 -0.00002 0.00967 0.00964 1.14147 D142 -3.10801 0.00011 -0.00026 0.00947 0.00921 -3.09880 D143 1.13404 0.00016 -0.00008 0.01172 0.01166 1.14570 D144 -3.04113 -0.00002 0.00039 0.01150 0.01187 -3.02926 D145 -0.99779 0.00003 0.00016 0.01130 0.01144 -0.98634 D146 -3.11037 0.00011 0.00043 0.00968 0.01014 -3.10023 D147 -1.00235 -0.00007 0.00090 0.00945 0.01034 -0.99201 D148 1.04100 -0.00002 0.00066 0.00926 0.00992 1.05091 Item Value Threshold Converged? Maximum Force 0.005055 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.209548 0.001800 NO RMS Displacement 0.045631 0.001200 NO Predicted change in Energy=-1.604664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088711 -0.055818 -0.129046 2 6 0 -0.027419 -0.069442 1.403927 3 6 0 1.343694 0.059532 2.076362 4 6 0 2.144091 1.265660 1.555820 5 6 0 2.290593 1.327404 0.010281 6 6 0 0.923327 1.104475 -0.614317 7 6 0 0.602517 1.729912 -1.893875 8 6 0 1.585110 2.554756 -2.674929 9 6 0 2.960975 2.804886 -2.008655 10 6 0 2.921947 2.686791 -0.464197 11 6 0 4.320271 2.976553 0.125996 12 1 0 4.279712 2.957607 1.220757 13 1 0 5.032097 2.197761 -0.180407 14 6 0 4.860931 4.341202 -0.330788 15 1 0 5.860261 4.497354 0.093201 16 1 0 4.221565 5.140230 0.073591 17 6 0 4.906034 4.443968 -1.858832 18 6 0 3.523274 4.167821 -2.459081 19 1 0 2.825708 4.961571 -2.149218 20 1 0 3.567035 4.198972 -3.556305 21 1 0 5.631156 3.719399 -2.258384 22 1 0 5.255573 5.437067 -2.165821 23 1 0 2.262849 3.480834 -0.086288 24 1 0 3.651927 2.034908 -2.377291 25 1 0 1.094888 3.505709 -2.924093 26 1 0 1.707274 2.046583 -3.644099 27 1 0 -0.230251 1.298436 -2.450288 28 35 0 -0.389362 2.853332 -0.415208 29 6 0 3.137542 0.107499 -0.492177 30 1 0 2.807701 -0.831972 -0.044562 31 1 0 3.111112 -0.013229 -1.579889 32 1 0 4.179922 0.262774 -0.199379 33 1 0 1.660890 2.195809 1.887830 34 1 0 3.143844 1.254810 2.000723 35 1 0 1.914964 -0.866893 1.932818 36 1 0 1.211010 0.164059 3.159596 37 1 0 -0.675439 0.763925 1.707293 38 1 0 -0.531570 -0.991167 1.714394 39 1 0 0.599806 -0.965172 -0.481335 40 1 0 -0.897522 -0.044813 -0.606980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537426 0.000000 3 C 2.540101 1.532564 0.000000 4 C 2.968109 2.553630 1.538293 0.000000 5 C 2.604036 3.044110 2.602462 1.553694 0.000000 6 C 1.509421 2.520973 2.916911 2.495144 1.519618 7 C 2.562703 3.809198 4.370617 3.806886 2.576320 8 C 3.941551 5.111138 5.372075 4.457967 3.035532 9 C 4.468384 5.370100 5.180726 3.967618 2.590071 10 C 3.957456 4.448086 3.980931 2.589429 1.572155 11 C 5.212141 5.460183 4.601407 3.115656 2.617761 12 H 5.335465 5.267633 4.213206 2.745146 2.842430 13 H 5.433077 5.766197 4.823832 3.496266 2.882660 14 C 6.492193 6.808743 6.041360 4.516577 3.975669 15 H 7.354697 7.565607 6.635252 5.137414 4.774724 16 H 6.642324 6.853054 6.173065 4.639525 4.274378 17 C 6.815192 7.440123 6.884715 5.421238 4.477398 18 C 5.921521 6.744231 6.496064 5.142384 3.960457 19 H 6.061884 6.787950 6.639419 5.277468 4.261098 20 H 6.476734 7.466147 7.335199 6.063243 4.753498 21 H 7.035982 7.732226 7.111047 5.720893 4.693383 22 H 7.811318 8.424651 7.887762 6.397856 5.515057 23 H 4.151700 4.480015 4.150567 2.760003 2.155773 24 H 4.703429 5.680095 5.391203 4.281901 2.838008 25 H 4.637796 5.724774 6.078042 5.117448 3.845163 26 H 4.404025 5.741889 6.066650 5.276345 3.769878 27 H 2.706272 4.094778 4.950025 4.656982 3.522768 28 Br 2.962026 3.461627 4.125133 3.581067 3.113143 29 C 3.074721 3.693710 3.133302 2.553933 1.567786 30 H 2.828862 3.273756 2.726979 2.720599 2.221106 31 H 3.352859 4.330900 4.061678 3.521840 2.235887 32 H 4.104199 4.514717 3.642045 2.868991 2.178750 33 H 3.407251 2.866341 2.167911 1.099496 2.162370 34 H 3.948101 3.488082 2.162163 1.094331 2.166833 35 H 2.871294 2.165296 1.097824 2.177708 2.941459 36 H 3.481820 2.161158 1.096324 2.157837 3.526621 37 H 2.151289 1.098391 2.170087 2.867828 3.463338 38 H 2.158216 1.095507 2.179818 3.503938 4.030432 39 H 1.101022 2.179439 2.853980 3.392850 2.890736 40 H 1.095991 2.191217 3.497751 3.955560 3.525347 6 7 8 9 10 6 C 0.000000 7 C 1.459917 0.000000 8 C 2.605263 1.501967 0.000000 9 C 2.997930 2.594430 1.549029 0.000000 10 C 2.553574 2.887793 2.586871 1.549457 0.000000 11 C 3.948667 4.410860 3.937537 2.536511 1.545186 12 H 4.250520 4.972920 4.753897 3.491632 2.180811 13 H 4.273821 4.772425 4.269872 2.828540 2.184587 14 C 5.105049 5.234135 4.406517 2.964007 2.552359 15 H 6.032042 6.265068 5.450977 3.960821 3.496073 16 H 5.257273 5.347775 4.603253 3.373228 2.828001 17 C 5.344436 5.087985 3.906875 2.547998 2.994876 18 C 4.421195 3.846255 2.530819 1.541641 2.556288 19 H 4.566418 3.930827 2.758299 2.165490 2.832522 20 H 5.021991 4.200988 2.721818 2.169333 3.501994 21 H 5.630670 5.420161 4.230885 2.833473 3.409575 22 H 6.320354 5.955492 4.694593 3.495462 3.988151 23 H 2.778528 3.014929 2.831610 2.154014 1.098967 24 H 3.379207 3.102517 2.151874 1.098259 2.148894 25 H 3.336229 2.111216 1.098504 2.193504 3.171728 26 H 3.268290 2.093813 1.101115 2.195784 3.463679 27 H 2.176959 1.090536 2.219085 3.556452 3.975982 28 Br 2.195745 2.105315 3.015631 3.710280 3.315856 29 C 2.431384 3.320141 3.628156 3.099480 2.588437 30 H 2.761397 3.853056 4.459090 4.136168 3.545537 31 H 2.639696 3.070859 3.181563 2.854497 2.927569 32 H 3.389107 4.221567 4.256121 3.349871 2.743808 33 H 2.827676 3.954555 4.577484 4.152564 2.713551 34 H 3.433909 4.674607 5.097179 4.302474 2.859308 35 H 3.370094 4.807233 5.748723 5.487377 4.403222 36 H 3.899944 5.325385 6.316413 6.061943 4.735331 37 H 2.839349 3.941410 5.246049 5.585454 4.621036 38 H 3.454176 4.659402 6.026613 6.361523 5.495490 39 H 2.098997 3.042820 4.262930 4.703314 4.327755 40 H 2.153231 2.656287 4.147003 4.997346 4.697913 11 12 13 14 15 11 C 0.000000 12 H 1.095676 0.000000 13 H 1.098679 1.762587 0.000000 14 C 1.537281 2.158574 2.155517 0.000000 15 H 2.164597 2.477971 2.459440 1.096727 0.000000 16 H 2.166562 2.466417 3.062614 1.100344 1.760397 17 C 2.536921 3.476409 2.806857 1.532160 2.173437 18 C 2.955833 3.946901 3.368982 2.519726 3.476240 19 H 3.369067 4.181714 4.047594 2.798871 3.801638 20 H 3.952342 4.986904 4.189026 3.478269 4.320510 21 H 2.820551 3.809351 2.644285 2.166913 2.487499 22 H 3.490178 4.309168 3.805905 2.173478 2.520295 23 H 2.128931 2.459648 3.053501 2.747734 3.742580 24 H 2.756777 3.767152 2.599555 3.311926 4.128402 25 H 4.470586 5.255787 4.973948 4.648264 5.726797 26 H 4.680408 5.578013 4.803589 5.117506 6.100901 27 H 5.491863 6.047246 5.801159 6.298479 7.334626 28 Br 4.742228 4.948485 5.465997 5.457697 6.482212 29 C 3.164246 3.515936 2.838262 4.573877 5.198720 30 H 4.101441 4.257788 3.761073 5.573097 6.143192 31 H 3.648411 4.246777 3.246107 4.856253 5.540976 32 H 2.736816 3.047765 2.114411 4.136981 4.565173 33 H 3.284194 2.807766 3.955079 4.445811 5.113954 34 H 2.804101 2.190448 3.035126 4.232039 4.640222 35 H 4.880798 4.552567 4.855342 6.397413 6.908307 36 H 5.174974 4.580386 5.467383 6.553871 7.056611 37 H 5.688000 5.440816 6.180233 6.899426 7.697998 38 H 6.465769 6.243792 6.686848 7.854680 8.579490 39 H 5.454164 5.641545 5.453431 6.807163 7.605371 40 H 6.073818 6.257707 6.353856 7.243838 8.172464 16 17 18 19 20 16 H 0.000000 17 C 2.165072 0.000000 18 C 2.801360 1.532509 0.000000 19 H 2.630820 2.163329 1.101205 0.000000 20 H 3.806641 2.175858 1.098537 1.763807 0.000000 21 H 3.073079 1.100202 2.164377 3.070089 2.484992 22 H 2.484401 1.096660 2.167451 2.476007 2.513460 23 H 2.572105 3.325051 2.773223 2.600975 3.775928 24 H 3.996790 2.764988 2.138354 3.049592 2.465858 25 H 4.629674 4.066933 2.559626 2.390754 2.644204 26 H 5.451012 4.377980 3.033442 3.461607 2.845909 27 H 6.399063 6.051910 4.724658 4.779967 4.904667 28 Br 5.170056 5.714490 4.605868 4.217599 5.227840 29 C 5.179148 4.878552 4.528102 5.138583 5.129668 30 H 6.138417 5.960715 5.598203 6.164012 6.182178 31 H 5.524966 4.813124 4.292323 5.015399 4.675118 32 H 4.885266 4.556688 4.559257 5.264452 5.209437 33 H 4.303271 5.442670 5.123762 5.030308 6.106116 34 H 4.468984 5.307750 5.340361 5.573446 6.302995 35 H 6.697960 7.178326 6.871956 7.173804 7.650020 36 H 6.584007 7.560122 7.276414 7.335317 8.181363 37 H 6.767694 7.577125 6.824542 6.689615 7.583113 38 H 7.929601 8.477982 7.776555 7.850727 8.456735 39 H 7.120465 7.049816 6.229427 6.546966 6.702856 40 H 7.317985 7.442953 6.381222 6.426883 6.829384 21 22 23 24 25 21 H 0.000000 22 H 1.760685 0.000000 23 H 4.015023 4.136145 0.000000 24 H 2.601730 3.767105 3.044491 0.000000 25 H 4.589832 4.649346 3.068858 3.000115 0.000000 26 H 4.485017 5.125535 3.876049 2.320909 1.738525 27 H 6.344602 6.877750 4.070246 3.952091 2.617735 28 Br 6.355628 6.450242 2.745209 4.566355 2.987156 29 C 4.731112 5.974230 3.508449 2.744659 4.651288 30 H 5.795506 7.056391 4.347286 3.791219 5.480958 31 H 4.554503 5.886235 3.893439 2.263448 4.272583 32 H 4.277130 5.638902 3.747514 2.857015 5.240049 33 H 5.939313 6.313444 2.431211 4.709710 5.019044 34 H 5.513703 6.269829 3.175996 4.475903 5.789523 35 H 7.239499 8.227905 4.806303 5.478551 6.586483 36 H 7.844275 8.516053 4.758480 6.333661 6.942002 37 H 8.014648 8.486234 4.385438 6.084843 5.665790 38 H 8.715022 9.479941 5.572255 6.587918 6.662044 39 H 7.100536 8.093351 4.763270 4.680873 5.118687 40 H 7.714925 8.386987 4.763323 5.306291 4.684540 26 27 28 29 30 26 H 0.000000 27 H 2.395602 0.000000 28 Br 3.933505 2.566041 0.000000 29 C 3.967409 4.073642 4.470411 0.000000 30 H 4.738532 4.422138 4.892857 1.091678 0.000000 31 H 3.236442 3.693611 4.671934 1.094711 1.766246 32 H 4.600224 5.058538 5.256988 1.093799 1.762222 33 H 5.534136 4.816737 3.152753 3.493704 3.770513 34 H 5.878321 5.585509 4.568976 2.744250 2.941231 35 H 6.295513 5.338747 4.966208 2.885262 2.169846 36 H 7.076754 5.902105 4.751063 4.129185 3.715929 37 H 5.996660 4.215374 2.992068 4.450549 4.212855 38 H 6.553915 4.762106 4.397226 4.420227 3.777566 39 H 4.505578 3.112827 3.945098 2.755150 2.254621 40 H 4.514752 2.376416 2.948600 4.039569 3.829440 31 32 33 34 35 31 H 0.000000 32 H 1.767580 0.000000 33 H 4.359824 3.799814 0.000000 34 H 3.798655 2.626412 1.759937 0.000000 35 H 3.807705 3.309448 3.073552 2.452831 0.000000 36 H 5.109260 4.484071 2.438809 2.503711 1.750257 37 H 5.074200 5.240332 2.746146 3.861864 3.069303 38 H 5.007773 5.237657 3.872180 4.316835 2.459407 39 H 2.901668 3.795337 4.090311 4.190592 2.750897 40 H 4.125129 5.103056 4.217811 4.982145 3.877688 36 37 38 39 40 36 H 0.000000 37 H 2.455141 0.000000 38 H 2.541603 1.760993 0.000000 39 H 3.860714 3.066939 2.470205 0.000000 40 H 4.321647 2.461552 2.533433 1.762055 0.000000 Stoichiometry C15H24Br(1+) Framework group C1[X(C15H24Br)] Deg. of freedom 114 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 -2.595045 0.289465 1.013705 2 6 0 -3.235515 1.123389 -0.107921 3 6 0 -2.355933 2.315906 -0.499066 4 6 0 -0.910841 1.900633 -0.824028 5 6 0 -0.216823 1.053974 0.278458 6 6 0 -1.160915 -0.060236 0.698536 7 6 0 -0.616097 -1.331717 1.165298 8 6 0 0.856088 -1.591271 1.310929 9 6 0 1.806571 -0.461015 0.843392 10 6 0 1.164899 0.481345 -0.205909 11 6 0 2.180869 1.560909 -0.641739 12 1 0 1.750953 2.187818 -1.430829 13 1 0 2.415961 2.225376 0.201061 14 6 0 3.489744 0.938890 -1.154741 15 1 0 4.187682 1.737615 -1.433546 16 1 0 3.286175 0.367280 -2.072661 17 6 0 4.122003 0.017791 -0.106248 18 6 0 3.128825 -1.064804 0.329836 19 1 0 2.911450 -1.725870 -0.523624 20 1 0 3.568622 -1.697353 1.112936 21 1 0 4.429468 0.608350 0.769623 22 1 0 5.031884 -0.447594 -0.503990 23 1 0 0.952953 -0.115694 -1.103880 24 1 0 2.052524 0.149284 1.722719 25 1 0 1.080285 -2.530002 0.786304 26 1 0 1.020706 -1.824901 2.374307 27 1 0 -1.287466 -1.963261 1.748123 28 35 0 -1.296570 -1.659518 -0.799862 29 6 0 -0.045679 1.912804 1.578870 30 1 0 -0.961613 2.445880 1.840890 31 1 0 0.255454 1.318910 2.447778 32 1 0 0.731306 2.662048 1.401890 33 1 0 -0.898799 1.318152 -1.756478 34 1 0 -0.309711 2.796861 -1.005630 35 1 0 -2.365509 3.062604 0.305651 36 1 0 -2.785919 2.815229 -1.375259 37 1 0 -3.391395 0.469550 -0.976632 38 1 0 -4.226589 1.457157 0.218433 39 1 0 -2.567375 0.867022 1.950675 40 1 0 -3.174019 -0.617725 1.221053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6248657 0.3540609 0.2830609 Standard basis: 6-31G(d) (6D, 7F) There are 303 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 599 primitive gaussians, 303 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1667.7476787338 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 303 RedAO= T EigKep= 7.16D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556291/Gau-32474.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999981 0.005616 0.001232 -0.002080 Ang= 0.70 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -3157.51146109 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0069 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 -0.000478592 0.001444096 -0.000404648 2 6 -0.001269432 -0.001329437 0.001408910 3 6 0.000340862 -0.000497283 0.000635872 4 6 0.000774081 0.000535240 0.002014887 5 6 -0.001107252 0.001422852 -0.000416954 6 6 0.005827199 -0.008900237 0.000626306 7 6 -0.004146449 0.005652257 -0.001440992 8 6 0.000298865 0.001064270 -0.002297725 9 6 -0.000022477 -0.000882634 0.000052463 10 6 -0.000637218 -0.000139162 0.000029628 11 6 0.000268796 -0.001175960 0.001171100 12 1 -0.000038198 -0.000613837 -0.000456456 13 1 -0.000225196 0.000267839 0.000051120 14 6 0.000282486 0.000456169 0.000134261 15 1 -0.000771987 -0.000279008 -0.000059857 16 1 0.000483063 -0.000356583 -0.000337936 17 6 0.000290165 0.000474543 -0.000325472 18 6 -0.000119454 0.000554135 -0.000679203 19 1 0.000153293 -0.000437929 -0.000249845 20 1 -0.000227795 -0.000010756 0.000619612 21 1 -0.000292942 0.000508031 0.000337243 22 1 -0.000376971 -0.000681873 0.000002218 23 1 -0.000682059 0.000034030 0.000232605 24 1 -0.000099208 -0.000065734 0.000099045 25 1 0.000486229 -0.000916374 -0.000489851 26 1 0.000101832 -0.000159487 0.001000734 27 1 0.001162837 -0.000426084 -0.000001865 28 35 -0.001260651 0.003499215 -0.000338576 29 6 0.000467155 -0.000684271 -0.000294977 30 1 0.000171376 0.000655881 -0.000292887 31 1 0.000275081 0.000287528 0.000065738 32 1 -0.000906264 0.000319350 -0.000170794 33 1 0.000579935 -0.000596532 -0.000155456 34 1 -0.000538842 0.000235041 -0.000029101 35 1 -0.000374255 0.000573560 0.000342145 36 1 0.000228888 0.000025722 -0.000642525 37 1 0.000221953 -0.000694733 -0.000291824 38 1 0.000438034 0.000682368 0.000019100 39 1 -0.000104272 0.000479532 0.000525029 40 1 0.000827382 -0.000323745 0.000008926 ------------------------------------------------------------------- Cartesian Forces: Max 0.008900237 RMS 0.001363061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004320065 RMS 0.000550953 Search for a local minimum. Step number 6 out of a maximum of 240 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 4 5 6 DE= -1.50D-03 DEPred=-1.60D-03 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 1.4270D+00 1.3474D+00 Trust test= 9.36D-01 RLast= 4.49D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00236 0.00363 0.00458 0.00473 0.00529 Eigenvalues --- 0.00593 0.00652 0.00821 0.01375 0.01648 Eigenvalues --- 0.01807 0.02227 0.02426 0.02536 0.02950 Eigenvalues --- 0.03194 0.03332 0.03641 0.03740 0.03971 Eigenvalues --- 0.04052 0.04176 0.04335 0.04590 0.04656 Eigenvalues --- 0.04743 0.04777 0.04816 0.04875 0.04928 Eigenvalues --- 0.05104 0.05164 0.05247 0.05479 0.05525 Eigenvalues --- 0.05612 0.05665 0.05777 0.06219 0.06764 Eigenvalues --- 0.06891 0.07933 0.08009 0.08136 0.08140 Eigenvalues --- 0.08161 0.08211 0.08230 0.08313 0.08428 Eigenvalues --- 0.08570 0.08594 0.09082 0.09915 0.10351 Eigenvalues --- 0.11138 0.12041 0.12177 0.12647 0.13448 Eigenvalues --- 0.13666 0.14833 0.15302 0.15432 0.15989 Eigenvalues --- 0.16026 0.16082 0.16830 0.17297 0.19751 Eigenvalues --- 0.20080 0.20407 0.21956 0.24034 0.25652 Eigenvalues --- 0.26836 0.26928 0.27086 0.27184 0.27621 Eigenvalues --- 0.28123 0.28161 0.28677 0.28711 0.28845 Eigenvalues --- 0.28866 0.29503 0.29863 0.31049 0.31867 Eigenvalues --- 0.31876 0.31894 0.31904 0.31920 0.31939 Eigenvalues --- 0.31953 0.31972 0.31992 0.32005 0.32044 Eigenvalues --- 0.32058 0.32087 0.32100 0.32116 0.32142 Eigenvalues --- 0.32151 0.32167 0.32188 0.32306 0.32352 Eigenvalues --- 0.32459 0.33097 0.36160 0.41182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.14773565D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.53622 -0.53622 Iteration 1 RMS(Cart)= 0.02277986 RMS(Int)= 0.00043343 Iteration 2 RMS(Cart)= 0.00051801 RMS(Int)= 0.00023230 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00023230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90531 0.00130 -0.00063 0.00402 0.00338 2.90870 R2 2.85239 0.00017 -0.00640 -0.00099 -0.00722 2.84517 R3 2.08063 -0.00061 0.00223 -0.00141 0.00082 2.08145 R4 2.07112 -0.00075 0.00091 -0.00207 -0.00115 2.06997 R5 2.89613 0.00022 0.00012 0.00158 0.00170 2.89783 R6 2.07566 -0.00074 0.00019 -0.00207 -0.00188 2.07378 R7 2.07021 -0.00077 0.00114 -0.00209 -0.00095 2.06925 R8 2.90695 0.00016 -0.00055 0.00082 0.00010 2.90705 R9 2.07459 -0.00072 0.00138 -0.00252 -0.00114 2.07344 R10 2.07175 -0.00066 0.00104 -0.00172 -0.00068 2.07108 R11 2.93606 0.00195 -0.00320 0.00858 0.00538 2.94144 R12 2.07775 -0.00081 0.00068 -0.00241 -0.00174 2.07601 R13 2.06799 -0.00051 0.00099 -0.00148 -0.00049 2.06750 R14 2.87166 -0.00125 -0.00869 -0.00581 -0.01444 2.85723 R15 2.97094 -0.00187 0.00215 -0.01072 -0.00850 2.96245 R16 2.96269 -0.00022 0.00349 0.00085 0.00434 2.96702 R17 2.75884 0.00432 -0.01854 0.01368 -0.00485 2.75399 R18 4.14936 0.00347 0.03804 0.04449 0.08202 4.23137 R19 2.83831 0.00031 -0.00243 -0.00016 -0.00254 2.83576 R20 2.06081 -0.00072 0.00003 -0.00197 -0.00194 2.05887 R21 3.97847 0.00020 -0.00697 -0.01033 -0.01670 3.96176 R22 2.92724 -0.00018 -0.00249 0.00034 -0.00221 2.92503 R23 2.07587 -0.00090 0.00119 -0.00227 -0.00107 2.07480 R24 2.08080 -0.00080 0.00185 -0.00185 0.00001 2.08081 R25 2.92805 0.00074 -0.00259 0.00030 -0.00259 2.92546 R26 2.91328 -0.00017 -0.00008 0.00087 0.00076 2.91404 R27 2.07541 -0.00005 0.00075 0.00139 0.00214 2.07755 R28 2.91998 -0.00038 -0.00042 -0.00105 -0.00150 2.91848 R29 2.07675 0.00051 0.00028 0.00159 0.00187 2.07862 R30 2.07053 -0.00044 0.00149 -0.00143 0.00006 2.07059 R31 2.07620 -0.00035 0.00007 -0.00071 -0.00064 2.07556 R32 2.90504 0.00033 -0.00006 0.00003 -0.00000 2.90504 R33 2.07251 -0.00077 0.00108 -0.00199 -0.00091 2.07161 R34 2.07935 -0.00067 0.00071 -0.00168 -0.00097 2.07837 R35 2.89536 0.00024 0.00081 0.00028 0.00121 2.89657 R36 2.89602 -0.00003 0.00010 0.00016 0.00029 2.89631 R37 2.07908 -0.00065 0.00075 -0.00164 -0.00090 2.07818 R38 2.07239 -0.00074 0.00115 -0.00193 -0.00077 2.07161 R39 2.08098 -0.00048 0.00059 -0.00123 -0.00065 2.08033 R40 2.07593 -0.00063 0.00109 -0.00176 -0.00067 2.07527 R41 2.06297 -0.00074 0.00191 -0.00318 -0.00127 2.06170 R42 2.06870 -0.00010 0.00033 0.00093 0.00126 2.06996 R43 2.06698 -0.00087 -0.00006 -0.00195 -0.00201 2.06497 A1 1.94888 0.00097 0.00261 0.00891 0.01168 1.96056 A2 1.92494 -0.00037 -0.00614 -0.00754 -0.01383 1.91111 A3 1.94650 -0.00020 0.00536 0.00317 0.00844 1.95494 A4 1.84974 -0.00036 -0.00365 -0.00375 -0.00734 1.84241 A5 1.92799 -0.00022 0.00192 0.00108 0.00260 1.93059 A6 1.86134 0.00012 -0.00074 -0.00290 -0.00354 1.85781 A7 1.94891 -0.00038 -0.00064 0.00053 -0.00030 1.94862 A8 1.88939 -0.00019 0.00110 -0.00084 0.00028 1.88967 A9 1.90159 0.00049 -0.00045 0.00050 0.00014 1.90174 A10 1.92068 0.00026 -0.00013 0.00203 0.00206 1.92274 A11 1.93711 -0.00005 -0.00065 -0.00160 -0.00231 1.93481 A12 1.86354 -0.00012 0.00087 -0.00066 0.00019 1.86373 A13 1.96385 -0.00004 0.00095 0.00201 0.00286 1.96671 A14 1.91469 0.00002 0.00108 0.00079 0.00188 1.91657 A15 1.91057 0.00014 -0.00233 -0.00018 -0.00248 1.90809 A16 1.92480 -0.00007 0.00082 0.00122 0.00203 1.92683 A17 1.89923 0.00002 -0.00159 -0.00183 -0.00335 1.89588 A18 1.84692 -0.00007 0.00101 -0.00231 -0.00131 1.84561 A19 2.00076 -0.00019 -0.00084 0.00632 0.00542 2.00617 A20 1.90970 0.00026 0.00054 -0.00367 -0.00314 1.90656 A21 1.90710 -0.00008 -0.00084 0.00129 0.00050 1.90760 A22 1.88410 -0.00001 0.00050 -0.00353 -0.00302 1.88108 A23 1.89512 0.00020 -0.00107 0.00225 0.00120 1.89632 A24 1.86201 -0.00017 0.00193 -0.00336 -0.00144 1.86057 A25 1.89462 0.00057 -0.00443 0.00964 0.00531 1.89993 A26 1.95244 -0.00014 -0.00184 -0.00064 -0.00241 1.95003 A27 1.91646 0.00012 -0.00400 0.01130 0.00722 1.92368 A28 1.94349 -0.00020 0.00467 -0.00649 -0.00222 1.94127 A29 1.81335 -0.00001 -0.00174 0.00369 0.00194 1.81529 A30 1.93814 -0.00030 0.00715 -0.01647 -0.00916 1.92898 A31 2.06932 -0.00065 0.00342 0.00431 0.00713 2.07645 A32 2.08241 0.00077 -0.00139 0.00439 0.00196 2.08438 A33 1.82609 0.00125 -0.00422 0.00337 -0.00098 1.82512 A34 2.08876 0.00013 0.00976 0.00041 0.00829 2.09705 A35 1.96468 -0.00045 -0.01641 -0.01431 -0.03048 1.93420 A36 2.14992 -0.00031 0.00026 -0.00629 -0.00744 2.14248 A37 2.03252 -0.00003 -0.00270 -0.00650 -0.00908 2.02344 A38 2.03928 0.00001 -0.00045 -0.00213 -0.00277 2.03650 A39 1.96103 -0.00042 0.00206 0.01072 0.01269 1.97373 A40 1.78207 0.00065 -0.01314 0.00867 -0.00428 1.77779 A41 2.03317 -0.00108 0.00105 -0.00574 -0.00567 2.02750 A42 1.87697 0.00043 -0.00002 0.00432 0.00450 1.88147 A43 1.85130 0.00028 -0.00038 -0.00333 -0.00336 1.84795 A44 1.93280 0.00034 0.00536 0.00364 0.00952 1.94232 A45 1.93324 0.00028 -0.00496 0.00066 -0.00432 1.92893 A46 1.82284 -0.00017 -0.00142 0.00094 -0.00059 1.82226 A47 1.97584 0.00068 0.00241 0.00208 0.00407 1.97991 A48 1.91883 -0.00070 0.00164 -0.00264 -0.00055 1.91829 A49 1.87677 0.00008 -0.00041 -0.00049 -0.00096 1.87581 A50 1.94744 0.00001 -0.00317 -0.00163 -0.00478 1.94266 A51 1.87233 -0.00036 0.00132 -0.00288 -0.00151 1.87082 A52 1.86741 0.00030 -0.00196 0.00589 0.00390 1.87130 A53 1.95718 0.00062 0.00946 -0.00795 0.00104 1.95822 A54 1.99357 -0.00135 0.00388 -0.00929 -0.00501 1.98856 A55 1.85472 0.00011 -0.00371 0.00349 -0.00026 1.85446 A56 1.92158 0.00029 -0.00181 -0.00253 -0.00446 1.91712 A57 1.87843 -0.00006 -0.00303 0.00855 0.00561 1.88404 A58 1.85032 0.00043 -0.00613 0.01035 0.00418 1.85450 A59 1.92292 -0.00001 0.00099 0.00136 0.00238 1.92530 A60 1.92502 0.00017 0.00167 -0.00116 0.00051 1.92554 A61 1.95115 -0.00063 -0.00104 -0.00290 -0.00403 1.94712 A62 1.86542 -0.00020 0.00089 -0.00092 -0.00005 1.86537 A63 1.90208 0.00048 -0.00084 0.00501 0.00427 1.90635 A64 1.89496 0.00021 -0.00163 -0.00126 -0.00294 1.89202 A65 1.90920 -0.00030 -0.00046 -0.00147 -0.00190 1.90730 A66 1.90822 0.00006 0.00069 0.00142 0.00217 1.91039 A67 1.94575 0.00029 -0.00007 -0.00066 -0.00085 1.94490 A68 1.85875 0.00002 -0.00001 -0.00015 -0.00018 1.85857 A69 1.92749 0.00015 -0.00129 0.00039 -0.00086 1.92664 A70 1.91231 -0.00023 0.00116 0.00050 0.00169 1.91400 A71 1.93048 0.00027 0.00193 0.00232 0.00414 1.93462 A72 1.91497 -0.00029 0.00001 -0.00158 -0.00155 1.91342 A73 1.92762 0.00020 -0.00089 0.00095 0.00010 1.92773 A74 1.91109 0.00006 -0.00007 0.00017 0.00014 1.91123 A75 1.91890 -0.00026 -0.00081 -0.00132 -0.00211 1.91679 A76 1.85945 0.00002 -0.00025 -0.00067 -0.00094 1.85850 A77 1.95408 -0.00030 0.00124 0.00293 0.00406 1.95814 A78 1.90074 -0.00010 -0.00052 -0.00266 -0.00316 1.89758 A79 1.90861 0.00012 0.00014 -0.00047 -0.00029 1.90832 A80 1.90865 0.00025 -0.00005 0.00039 0.00031 1.90896 A81 1.92853 0.00015 -0.00131 0.00085 -0.00037 1.92817 A82 1.86068 -0.00011 0.00047 -0.00130 -0.00085 1.85983 A83 1.95518 0.00012 -0.00250 0.00360 0.00110 1.95628 A84 1.97274 0.00001 -0.00167 -0.00234 -0.00403 1.96871 A85 1.89502 -0.00066 0.00223 -0.00522 -0.00299 1.89203 A86 1.88095 0.00013 -0.00005 0.00410 0.00405 1.88499 A87 1.87585 0.00030 0.00088 0.00281 0.00369 1.87954 A88 1.88036 0.00012 0.00137 -0.00291 -0.00155 1.87881 D1 -0.87357 0.00020 0.01153 0.00675 0.01815 -0.85542 D2 1.24338 0.00016 0.01171 0.00905 0.02072 1.26410 D3 -3.01945 0.00017 0.01310 0.00808 0.02117 -2.99829 D4 1.17829 0.00013 0.00466 0.00281 0.00737 1.18566 D5 -2.98794 0.00009 0.00484 0.00511 0.00993 -2.97801 D6 -0.96759 0.00010 0.00623 0.00414 0.01038 -0.95721 D7 -3.04008 -0.00008 0.00320 -0.00368 -0.00070 -3.04078 D8 -0.92313 -0.00013 0.00337 -0.00138 0.00186 -0.92126 D9 1.09722 -0.00011 0.00476 -0.00235 0.00231 1.09954 D10 0.88478 -0.00026 -0.00067 -0.02029 -0.02106 0.86372 D11 -2.56735 0.00066 0.03843 0.01197 0.05012 -2.51723 D12 -1.32165 -0.00026 0.02288 -0.00703 0.01567 -1.30598 D13 -1.21181 -0.00014 0.00762 -0.01380 -0.00618 -1.21800 D14 1.61924 0.00078 0.04671 0.01846 0.06500 1.68424 D15 2.86495 -0.00013 0.03116 -0.00053 0.03055 2.89550 D16 3.06165 0.00002 0.00953 -0.00887 0.00070 3.06235 D17 -0.39048 0.00094 0.04862 0.02339 0.07188 -0.31860 D18 0.85523 0.00002 0.03307 0.00439 0.03743 0.89266 D19 0.91271 -0.00042 -0.00889 -0.00713 -0.01606 0.89665 D20 -1.23699 -0.00033 -0.01140 -0.01068 -0.02206 -1.25905 D21 3.02677 -0.00033 -0.01191 -0.00824 -0.02015 3.00662 D22 -1.18599 -0.00011 -0.00977 -0.00778 -0.01760 -1.20359 D23 2.94750 -0.00001 -0.01228 -0.01133 -0.02361 2.92389 D24 0.92807 -0.00001 -0.01279 -0.00889 -0.02169 0.90638 D25 3.03823 -0.00009 -0.01037 -0.00725 -0.01770 3.02053 D26 0.88853 0.00001 -0.01288 -0.01080 -0.02371 0.86483 D27 -1.13090 0.00001 -0.01339 -0.00836 -0.02179 -1.15269 D28 -0.92041 0.00011 -0.00350 0.01612 0.01269 -0.90773 D29 1.19859 0.00016 -0.00302 0.01315 0.01014 1.20873 D30 -3.05181 0.00005 -0.00087 0.00777 0.00692 -3.04489 D31 1.22362 0.00006 -0.00083 0.01945 0.01865 1.24227 D32 -2.94056 0.00011 -0.00035 0.01648 0.01610 -2.92445 D33 -0.90777 -0.00000 0.00180 0.01111 0.01288 -0.89489 D34 -3.04094 -0.00005 -0.00006 0.01631 0.01628 -3.02466 D35 -0.92193 -0.00001 0.00041 0.01334 0.01373 -0.90820 D36 1.11085 -0.00012 0.00256 0.00796 0.01051 1.12137 D37 0.83759 0.00030 0.00903 -0.02476 -0.01561 0.82198 D38 2.98903 0.00035 0.01060 -0.02665 -0.01632 2.97271 D39 -1.13400 -0.00005 0.01562 -0.04010 -0.02457 -1.15858 D40 -1.29538 0.00010 0.00852 -0.02164 -0.01293 -1.30831 D41 0.85606 0.00016 0.01010 -0.02353 -0.01364 0.84242 D42 3.01621 -0.00025 0.01511 -0.03699 -0.02190 2.99432 D43 2.97548 0.00021 0.00654 -0.01700 -0.01027 2.96520 D44 -1.15627 0.00027 0.00812 -0.01890 -0.01098 -1.16725 D45 1.00388 -0.00014 0.01313 -0.03235 -0.01924 0.98464 D46 -0.84181 0.00027 -0.00783 0.03037 0.02259 -0.81923 D47 2.61147 -0.00076 -0.04458 -0.00274 -0.04798 2.56350 D48 1.29660 0.00107 -0.02624 0.02573 -0.00026 1.29634 D49 -2.99862 0.00019 -0.00556 0.02881 0.02344 -2.97519 D50 0.45466 -0.00085 -0.04231 -0.00430 -0.04713 0.40754 D51 -0.86021 0.00099 -0.02398 0.02417 0.00059 -0.85962 D52 1.19712 0.00065 -0.01534 0.04948 0.03427 1.23139 D53 -1.63278 -0.00038 -0.05209 0.01637 -0.03629 -1.66907 D54 -2.94765 0.00146 -0.03376 0.04483 0.01143 -2.93622 D55 -3.05742 -0.00044 0.03728 -0.03320 0.00425 -3.05316 D56 1.02411 -0.00025 0.02872 -0.01519 0.01364 1.03775 D57 -1.00946 -0.00010 0.03650 -0.02505 0.01143 -0.99803 D58 -0.93386 0.00005 0.03361 -0.02585 0.00780 -0.92606 D59 -3.13552 0.00024 0.02505 -0.00785 0.01719 -3.11833 D60 1.11409 0.00039 0.03283 -0.01770 0.01498 1.12907 D61 1.07785 -0.00027 0.03856 -0.03537 0.00328 1.08113 D62 -1.12381 -0.00008 0.03000 -0.01736 0.01267 -1.11114 D63 3.12580 0.00007 0.03778 -0.02721 0.01046 3.13626 D64 0.81594 0.00031 -0.01996 0.03457 0.01465 0.83059 D65 2.94496 0.00058 -0.02317 0.04094 0.01781 2.96277 D66 -1.25294 0.00029 -0.02098 0.03229 0.01136 -1.24159 D67 -1.20768 -0.00040 -0.01206 0.01643 0.00418 -1.20350 D68 0.92135 -0.00012 -0.01527 0.02280 0.00734 0.92869 D69 3.00663 -0.00041 -0.01308 0.01415 0.00089 3.00751 D70 2.98443 -0.00000 -0.02014 0.03029 0.01028 2.99471 D71 -1.16973 0.00027 -0.02335 0.03666 0.01344 -1.15629 D72 0.91555 -0.00002 -0.02116 0.02800 0.00699 0.92253 D73 -2.78209 0.00038 0.00338 0.01729 0.02080 -2.76129 D74 -0.02234 -0.00058 -0.00557 -0.02763 -0.03294 -0.05528 D75 0.04546 0.00117 0.04150 0.05063 0.09261 0.13808 D76 2.80522 0.00021 0.03254 0.00571 0.03887 2.84409 D77 -0.07195 -0.00060 -0.02889 -0.06151 -0.09003 -0.16198 D78 -2.25237 -0.00062 -0.03677 -0.06575 -0.10232 -2.35469 D79 2.08825 -0.00074 -0.03498 -0.06719 -0.10207 1.98618 D80 -2.83035 0.00037 -0.01947 -0.01554 -0.03463 -2.86498 D81 1.27242 0.00035 -0.02735 -0.01979 -0.04692 1.22550 D82 -0.67014 0.00024 -0.02556 -0.02122 -0.04667 -0.71681 D83 1.40146 -0.00017 -0.00314 -0.03400 -0.03686 1.36461 D84 -0.77896 -0.00019 -0.01102 -0.03824 -0.04914 -0.82810 D85 -2.72152 -0.00031 -0.00922 -0.03967 -0.04889 -2.77041 D86 -0.41589 0.00014 0.01882 0.02718 0.04615 -0.36975 D87 -2.60696 0.00017 0.01992 0.02985 0.04985 -2.55711 D88 1.64908 0.00014 0.02161 0.02453 0.04604 1.69512 D89 1.73591 0.00017 0.02408 0.03168 0.05590 1.79180 D90 -0.45516 0.00020 0.02518 0.03435 0.05960 -0.39556 D91 -2.48230 0.00017 0.02686 0.02903 0.05579 -2.42651 D92 -2.53332 0.00033 0.02260 0.03541 0.05828 -2.47504 D93 1.55880 0.00036 0.02370 0.03809 0.06198 1.62078 D94 -0.46834 0.00034 0.02539 0.03276 0.05817 -0.41017 D95 0.92111 0.00093 -0.02228 0.01699 -0.00580 0.91531 D96 -3.12185 -0.00014 -0.01125 -0.00374 -0.01524 -3.13709 D97 -1.11262 0.00048 -0.02122 0.01195 -0.00953 -1.12215 D98 3.09674 0.00053 -0.02073 0.01378 -0.00717 3.08957 D99 -0.94622 -0.00054 -0.00970 -0.00695 -0.01662 -0.96283 D100 1.06302 0.00008 -0.01967 0.00874 -0.01090 1.05211 D101 -1.14644 0.00068 -0.02404 0.01826 -0.00600 -1.15244 D102 1.09378 -0.00040 -0.01301 -0.00247 -0.01544 1.07834 D103 3.10302 0.00023 -0.02298 0.01322 -0.00973 3.09329 D104 -3.11160 0.00019 0.00490 -0.00506 -0.00037 -3.11197 D105 1.05878 0.00013 0.00452 -0.00563 -0.00122 1.05756 D106 -0.96821 0.00026 0.00418 -0.00232 0.00172 -0.96649 D107 0.96442 -0.00018 0.00286 -0.00455 -0.00172 0.96269 D108 -1.14839 -0.00023 0.00248 -0.00512 -0.00257 -1.15097 D109 3.10780 -0.00010 0.00214 -0.00182 0.00036 3.10817 D110 -1.07857 0.00008 0.00419 -0.00373 0.00038 -1.07819 D111 3.09181 0.00002 0.00381 -0.00430 -0.00047 3.09134 D112 1.06482 0.00015 0.00346 -0.00100 0.00247 1.06729 D113 -0.98553 0.00036 0.02254 -0.00188 0.02051 -0.96502 D114 1.06972 0.00022 0.02524 -0.00288 0.02222 1.09195 D115 -3.10329 0.00017 0.02362 -0.00722 0.01616 -3.08713 D116 3.07753 0.00035 0.00823 0.01849 0.02680 3.10433 D117 -1.15040 0.00020 0.01093 0.01749 0.02851 -1.12189 D118 0.95977 0.00016 0.00931 0.01314 0.02245 0.98222 D119 1.05059 0.00004 0.01616 0.00402 0.02015 1.07074 D120 3.10584 -0.00011 0.01886 0.00302 0.02187 3.12770 D121 -1.06718 -0.00015 0.01724 -0.00133 0.01580 -1.05137 D122 -3.12190 -0.00010 0.00234 -0.00568 -0.00330 -3.12520 D123 1.13206 0.00000 0.00222 -0.00547 -0.00323 1.12884 D124 -0.98502 0.00007 0.00035 -0.00664 -0.00626 -0.99127 D125 1.03151 -0.00002 0.00235 -0.00893 -0.00657 1.02494 D126 -0.99771 0.00009 0.00224 -0.00872 -0.00650 -1.00422 D127 -3.11479 0.00015 0.00036 -0.00989 -0.00953 -3.12432 D128 -0.99435 -0.00016 0.00265 -0.00987 -0.00722 -1.00157 D129 -3.02357 -0.00005 0.00253 -0.00966 -0.00715 -3.03072 D130 1.14253 0.00001 0.00066 -0.01082 -0.01018 1.13236 D131 0.97354 0.00004 -0.00747 -0.00519 -0.01264 0.96091 D132 -1.13661 -0.00001 -0.00862 -0.00587 -0.01446 -1.15107 D133 3.10190 0.00003 -0.00779 -0.00466 -0.01244 3.08946 D134 3.09988 -0.00004 -0.00899 -0.00724 -0.01623 3.08365 D135 0.98972 -0.00009 -0.01015 -0.00791 -0.01806 0.97166 D136 -1.05495 -0.00005 -0.00932 -0.00671 -0.01604 -1.07099 D137 -1.14115 -0.00006 -0.00907 -0.00689 -0.01594 -1.15710 D138 3.03188 -0.00011 -0.01023 -0.00757 -0.01777 3.01410 D139 0.98721 -0.00007 -0.00940 -0.00636 -0.01575 0.97145 D140 -0.96676 0.00028 0.00506 0.01006 0.01516 -0.95159 D141 1.14147 0.00012 0.00517 0.00888 0.01404 1.15550 D142 -3.09880 0.00022 0.00494 0.00803 0.01297 -3.08583 D143 1.14570 0.00012 0.00625 0.00969 0.01598 1.16168 D144 -3.02926 -0.00004 0.00636 0.00852 0.01485 -3.01441 D145 -0.98634 0.00007 0.00614 0.00766 0.01378 -0.97256 D146 -3.10023 0.00003 0.00544 0.00822 0.01370 -3.08653 D147 -0.99201 -0.00013 0.00555 0.00704 0.01257 -0.97943 D148 1.05091 -0.00003 0.00532 0.00618 0.01150 1.06242 Item Value Threshold Converged? Maximum Force 0.004320 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.128539 0.001800 NO RMS Displacement 0.022837 0.001200 NO Predicted change in Energy=-6.445841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088315 -0.046578 -0.130830 2 6 0 -0.036517 -0.060217 1.403254 3 6 0 1.331744 0.069697 2.083328 4 6 0 2.146736 1.262026 1.553569 5 6 0 2.296328 1.318843 0.005276 6 6 0 0.941070 1.091457 -0.625321 7 6 0 0.595288 1.754224 -1.876336 8 6 0 1.590154 2.536397 -2.682756 9 6 0 2.960180 2.796120 -2.010869 10 6 0 2.921986 2.676118 -0.467915 11 6 0 4.324602 2.956346 0.114573 12 1 0 4.298008 2.910719 1.209008 13 1 0 5.036542 2.189546 -0.219352 14 6 0 4.853062 4.332335 -0.322023 15 1 0 5.854394 4.485174 0.097179 16 1 0 4.213917 5.121247 0.100745 17 6 0 4.888245 4.460096 -1.849085 18 6 0 3.510255 4.167262 -2.452774 19 1 0 2.801236 4.949584 -2.141061 20 1 0 3.555443 4.204700 -3.549389 21 1 0 5.626751 3.757425 -2.261712 22 1 0 5.216699 5.464135 -2.141983 23 1 0 2.264441 3.469182 -0.082442 24 1 0 3.658763 2.031213 -2.379059 25 1 0 1.110901 3.476176 -2.987051 26 1 0 1.720981 1.978563 -3.623057 27 1 0 -0.253819 1.337831 -2.417320 28 35 0 -0.354485 2.904156 -0.402974 29 6 0 3.159069 0.108794 -0.501297 30 1 0 2.833494 -0.837516 -0.066798 31 1 0 3.143986 0.003700 -1.591517 32 1 0 4.196031 0.273781 -0.198704 33 1 0 1.672520 2.197914 1.879306 34 1 0 3.144929 1.245074 2.001138 35 1 0 1.896719 -0.863205 1.963376 36 1 0 1.189802 0.194729 3.162847 37 1 0 -0.688225 0.770345 1.702792 38 1 0 -0.538841 -0.983196 1.711165 39 1 0 0.596625 -0.964266 -0.466502 40 1 0 -0.890582 -0.036843 -0.622284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539215 0.000000 3 C 2.542073 1.533465 0.000000 4 C 2.964244 2.556856 1.538346 0.000000 5 C 2.599658 3.049313 2.609424 1.556540 0.000000 6 C 1.505601 2.529258 2.921199 2.496054 1.511979 7 C 2.558653 3.800933 4.365655 3.796512 2.573627 8 C 3.929327 5.107244 5.372797 4.458728 3.034244 9 C 4.456802 5.366105 5.181471 3.964889 2.586094 10 C 3.944159 4.443145 3.978837 2.585936 1.567659 11 C 5.198452 5.457078 4.600646 3.111997 2.609072 12 H 5.316228 5.258545 4.199353 2.732193 2.826617 13 H 5.430750 5.781886 4.849910 3.514900 2.883983 14 C 6.474122 6.795519 6.029551 4.502093 3.965495 15 H 7.337332 7.554419 6.625376 5.124108 4.763816 16 H 6.616694 6.827172 6.144568 4.612756 4.259641 17 C 6.804545 7.433990 6.883907 5.414940 4.474836 18 C 5.904028 6.732022 6.489390 5.133261 3.953368 19 H 6.030141 6.761148 6.619530 5.260869 4.247820 20 H 6.463814 7.457907 7.332844 6.056729 4.748598 21 H 7.048785 7.751062 7.136232 5.735319 4.709314 22 H 7.791856 8.407344 7.876934 6.382749 5.506608 23 H 4.135025 4.467477 4.137268 2.749895 2.152364 24 H 4.703175 5.686394 5.401432 4.282924 2.837033 25 H 4.649029 5.753036 6.112415 5.156805 3.874705 26 H 4.354589 5.701686 6.029769 5.243296 3.732433 27 H 2.694750 4.074131 4.937409 4.640729 3.517467 28 Br 2.996158 3.485839 4.130282 3.575019 3.115557 29 C 3.096921 3.723929 3.165586 2.564612 1.570081 30 H 2.857568 3.316958 2.775127 2.739581 2.223427 31 H 3.387220 4.369020 4.097934 3.531211 2.235591 32 H 4.120748 4.537872 3.667896 2.871706 2.177759 33 H 3.404129 2.871687 2.164962 1.098577 2.161919 34 H 3.944178 3.490393 2.162384 1.094072 2.170031 35 H 2.884944 2.167008 1.097219 2.178774 2.958914 36 H 3.481352 2.159866 1.095966 2.155139 3.529630 37 H 2.152335 1.097397 2.171633 2.881150 3.477063 38 H 2.159519 1.095002 2.178572 3.504024 4.030834 39 H 1.101457 2.171212 2.848001 3.382293 2.885160 40 H 1.095381 2.198358 3.502916 3.955591 3.519675 6 7 8 9 10 6 C 0.000000 7 C 1.457349 0.000000 8 C 2.596575 1.500622 0.000000 9 C 2.983693 2.587733 1.547857 0.000000 10 C 2.541644 2.871770 2.588208 1.548085 0.000000 11 C 3.933642 4.395065 3.934286 2.530774 1.544393 12 H 4.235978 4.956507 4.755882 3.488627 2.181867 13 H 4.259519 4.760235 4.250442 2.808690 2.184006 14 C 5.089103 5.214517 4.409651 2.965663 2.548214 15 H 6.014988 6.245882 5.450644 3.958945 3.491566 16 H 5.241937 5.323548 4.616650 3.381861 2.823316 17 C 5.331559 5.074639 3.908072 2.551945 2.992722 18 C 4.404642 3.827801 2.529703 1.542042 2.551321 19 H 4.543438 3.891864 2.753839 2.163244 2.825358 20 H 5.007735 4.191235 2.719678 2.169212 3.497616 21 H 5.633895 5.429268 4.238196 2.845634 3.420919 22 H 6.300919 5.932237 4.692111 3.496766 3.980107 23 H 2.774816 2.990854 2.843657 2.157752 1.099956 24 H 3.368175 3.116782 2.150950 1.099393 2.147375 25 H 3.360580 2.112974 1.097936 2.198919 3.204086 26 H 3.222055 2.090106 1.101117 2.191613 3.447306 27 H 2.167883 1.089509 2.215232 3.552689 3.959410 28 Br 2.239147 2.096475 3.018986 3.685648 3.285039 29 C 2.429101 3.342326 3.621258 3.088702 2.578464 30 H 2.759376 3.873127 4.446619 4.122957 3.537563 31 H 2.639998 3.105047 3.165398 2.829708 2.907505 32 H 3.383100 4.239282 4.252122 3.342673 2.732561 33 H 2.834153 3.932193 4.575343 4.141181 2.701720 34 H 3.432037 4.668481 5.101344 4.305354 2.862484 35 H 3.381614 4.825769 5.765224 5.506017 4.414652 36 H 3.900796 5.308375 6.309895 6.055478 4.726541 37 H 2.859689 3.927542 5.248141 5.586224 4.623587 38 H 3.457381 4.652943 6.018861 6.354519 5.487831 39 H 2.090422 3.062324 4.260695 4.702336 4.319688 40 H 2.151283 2.643555 4.125672 4.978174 4.681844 11 12 13 14 15 11 C 0.000000 12 H 1.095708 0.000000 13 H 1.098338 1.762309 0.000000 14 C 1.537281 2.161743 2.153079 0.000000 15 H 2.162841 2.477380 2.457434 1.096246 0.000000 16 H 2.167773 2.474218 3.061706 1.099828 1.759480 17 C 2.536712 3.478632 2.798824 1.532801 2.173020 18 C 2.953091 3.950709 3.350983 2.523982 3.478264 19 H 3.373652 4.197649 4.038239 2.810674 3.814075 20 H 3.946468 4.986795 4.164570 3.480804 4.319872 21 H 2.825606 3.811609 2.641557 2.165989 2.479073 22 H 3.489539 4.311968 3.801565 2.173812 2.525642 23 H 2.132153 2.472876 3.056265 2.739232 3.735273 24 H 2.741790 3.749185 2.566648 3.309518 4.120009 25 H 4.496461 5.299462 4.972548 4.673238 5.747284 26 H 4.658839 5.555073 4.756330 5.123183 6.099866 27 H 5.476496 6.028545 5.791753 6.279933 7.317017 28 Br 4.707912 4.923842 5.441283 5.400444 6.426504 29 C 3.137884 3.474637 2.816723 4.554124 5.174519 30 H 4.080403 4.221581 3.746973 5.556182 6.122398 31 H 3.608700 4.198269 3.200395 4.823862 5.502874 32 H 2.703855 2.990902 2.092139 4.113243 4.535808 33 H 3.274605 2.801888 3.964982 4.417856 5.088773 34 H 2.806993 2.175187 3.066073 4.224451 4.632982 35 H 4.888932 4.536272 4.893064 6.399738 6.910213 36 H 5.171603 4.566731 5.496906 6.533267 7.040218 37 H 5.694688 5.448628 6.203364 6.891554 7.693102 38 H 6.459270 6.229754 6.699111 7.839729 8.566299 39 H 5.441200 5.614541 5.451649 6.796478 7.593304 40 H 6.058076 6.242052 6.344286 7.222834 8.152360 16 17 18 19 20 16 H 0.000000 17 C 2.166489 0.000000 18 C 2.815260 1.532661 0.000000 19 H 2.655340 2.163437 1.100864 0.000000 20 H 3.820618 2.175459 1.098184 1.762688 0.000000 21 H 3.072021 1.099727 2.164262 3.069094 2.479614 22 H 2.480519 1.096251 2.165738 2.469661 2.515300 23 H 2.561900 3.314707 2.767281 2.591844 3.771922 24 H 4.000742 2.773440 2.142474 3.051047 2.470707 25 H 4.676478 4.065882 2.553419 2.396636 2.612041 26 H 5.473381 4.397334 3.059652 3.491451 2.885545 27 H 6.373033 6.042537 4.709054 4.738612 4.900102 28 Br 5.102893 5.656713 4.553387 4.142861 5.184485 29 C 5.157503 4.872412 4.516941 5.123487 5.120979 30 H 6.118864 5.955102 5.585580 6.147694 6.170381 31 H 5.495252 4.792520 4.267454 4.988111 4.653060 32 H 4.856740 4.552818 4.550859 5.251794 5.204764 33 H 4.262377 5.418418 5.101227 5.000904 6.086323 34 H 4.447353 5.310343 5.339474 5.567705 6.303671 35 H 6.682250 7.198723 6.885599 7.173079 7.669785 36 H 6.541584 7.549258 7.259527 7.303206 8.168858 37 H 6.747436 7.571467 6.814324 6.664652 7.575547 38 H 7.902302 8.471013 7.762782 7.822636 8.446944 39 H 7.102115 7.053598 6.226323 6.529784 6.706490 40 H 7.292776 7.424443 6.355514 6.387540 6.806304 21 22 23 24 25 21 H 0.000000 22 H 1.759357 0.000000 23 H 4.017142 4.115504 0.000000 24 H 2.620411 3.777343 3.047350 0.000000 25 H 4.582371 4.639364 3.125293 2.991517 0.000000 26 H 4.502517 5.153915 3.879852 2.303325 1.737684 27 H 6.360798 6.857752 4.041775 3.973732 2.599918 28 Br 6.321247 6.373047 2.698290 4.557752 3.025230 29 C 4.743524 5.967023 3.502571 2.733383 4.659745 30 H 5.808048 7.049601 4.344159 3.775875 5.486633 31 H 4.550136 5.866473 3.880782 2.235180 4.258995 32 H 4.294035 5.635413 3.735658 2.851522 5.248642 33 H 5.934311 6.276955 2.411420 4.701768 5.062687 34 H 5.535634 6.265634 3.172258 4.479751 5.830705 35 H 7.287985 8.240841 4.805222 5.508103 6.629816 36 H 7.861626 8.492571 4.733793 6.338862 6.971038 37 H 8.032363 8.466527 4.380527 6.094884 5.705524 38 H 8.733370 9.462614 5.558694 6.590636 6.684375 39 H 7.128766 8.091765 4.752323 4.691211 5.131781 40 H 7.717502 8.358775 4.747401 5.297137 4.683948 26 27 28 29 30 26 H 0.000000 27 H 2.400869 0.000000 28 Br 3.941220 2.553644 0.000000 29 C 3.912738 4.102375 4.490966 0.000000 30 H 4.670650 4.448437 4.927102 1.091006 0.000000 31 H 3.170518 3.742583 4.697294 1.095377 1.768847 32 H 4.556133 5.084842 5.260019 1.092736 1.763204 33 H 5.506947 4.786598 3.133102 3.498788 3.788010 34 H 5.847838 5.575200 4.558312 2.748366 2.951361 35 H 6.270148 5.353490 4.986034 2.934778 2.236026 36 H 7.036527 5.876137 4.737183 4.160691 3.768005 37 H 5.968980 4.181634 3.016419 4.483005 4.256662 38 H 6.506361 4.744764 4.428891 4.445444 3.815104 39 H 4.459626 3.135059 3.984136 2.778271 2.275832 40 H 4.459458 2.348904 2.997495 4.054075 3.849466 31 32 33 34 35 31 H 0.000000 32 H 1.766259 0.000000 33 H 4.361926 3.793220 0.000000 34 H 3.801076 2.624411 1.758048 0.000000 35 H 3.865806 3.354722 3.070469 2.450366 0.000000 36 H 5.143861 4.510397 2.427601 2.505057 1.748624 37 H 5.111365 5.264809 2.764458 3.873945 3.068929 38 H 5.044292 5.258003 3.877866 4.315024 2.451522 39 H 2.948162 3.815782 4.081635 4.179028 2.757673 40 H 4.149553 5.113662 4.221562 4.981064 3.890701 36 37 38 39 40 36 H 0.000000 37 H 2.447465 0.000000 38 H 2.546193 1.759912 0.000000 39 H 3.855814 3.060318 2.455987 0.000000 40 H 4.325372 2.469509 2.542496 1.759593 0.000000 Stoichiometry C15H24Br(1+) Framework group C1[X(C15H24Br)] Deg. of freedom 114 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 -2.600063 0.279081 1.018911 2 6 0 -3.255743 1.088079 -0.114576 3 6 0 -2.389624 2.283094 -0.530857 4 6 0 -0.935459 1.884281 -0.835590 5 6 0 -0.232533 1.060674 0.282616 6 6 0 -1.159150 -0.047500 0.729169 7 6 0 -0.613793 -1.327339 1.163292 8 6 0 0.855936 -1.559638 1.357714 9 6 0 1.796334 -0.434969 0.861092 10 6 0 1.146052 0.488988 -0.197210 11 6 0 2.154554 1.572489 -0.637776 12 1 0 1.714971 2.207867 -1.414718 13 1 0 2.403453 2.228272 0.207414 14 6 0 3.456052 0.950325 -1.169044 15 1 0 4.149357 1.750058 -1.454546 16 1 0 3.242434 0.380561 -2.085209 17 6 0 4.102493 0.029591 -0.127967 18 6 0 3.113585 -1.043932 0.339643 19 1 0 2.883290 -1.718600 -0.499218 20 1 0 3.563692 -1.664512 1.125959 21 1 0 4.434570 0.624081 0.735576 22 1 0 4.999414 -0.446026 -0.541593 23 1 0 0.934121 -0.116054 -1.091029 24 1 0 2.048447 0.191647 1.728535 25 1 0 1.107585 -2.522964 0.894962 26 1 0 0.993920 -1.729705 2.436833 27 1 0 -1.289403 -1.964574 1.732952 28 35 0 -1.248127 -1.676900 -0.804101 29 6 0 -0.045552 1.941246 1.569001 30 1 0 -0.960233 2.470364 1.840451 31 1 0 0.279534 1.359281 2.438188 32 1 0 0.723477 2.690413 1.365495 33 1 0 -0.909317 1.288167 -1.757997 34 1 0 -0.346313 2.785647 -1.029084 35 1 0 -2.419304 3.053692 0.249648 36 1 0 -2.819612 2.748689 -1.424990 37 1 0 -3.412021 0.418088 -0.969543 38 1 0 -4.246709 1.419936 0.212357 39 1 0 -2.586862 0.881832 1.940716 40 1 0 -3.162587 -0.631503 1.251857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6211897 0.3565188 0.2852082 Standard basis: 6-31G(d) (6D, 7F) There are 303 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 599 primitive gaussians, 303 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1668.3515639261 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 303 RedAO= T EigKep= 7.16D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556291/Gau-32474.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999979 0.004278 0.000665 -0.004774 Ang= 0.74 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -3157.51213286 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0069 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 0.000682867 0.000051936 -0.000693203 2 6 -0.000482450 -0.000442766 0.001173126 3 6 0.000224682 -0.000290937 -0.000014212 4 6 0.000311365 -0.000246686 0.001459111 5 6 0.000303056 0.000188230 -0.000674458 6 6 0.002187963 -0.006465106 0.005852544 7 6 -0.004313751 0.004493839 -0.002783320 8 6 -0.000031739 0.000933294 -0.002331781 9 6 0.001034206 0.000512782 -0.000699756 10 6 0.000614590 0.000432209 0.000746155 11 6 0.000278849 0.000031326 0.000902788 12 1 0.000032583 -0.000184428 -0.000558845 13 1 -0.000209680 0.000109085 0.000080248 14 6 0.000451744 0.000326053 0.000110947 15 1 -0.000433326 0.000016073 -0.000067823 16 1 0.000165089 -0.000282862 -0.000245038 17 6 0.000249865 0.000236202 -0.000192498 18 6 -0.000010882 0.000487457 -0.000404810 19 1 0.000076875 -0.000254177 -0.000166195 20 1 -0.000115514 0.000018041 0.000421320 21 1 -0.000213881 0.000200116 0.000222456 22 1 -0.000172165 -0.000433741 0.000021188 23 1 0.000557220 -0.000383022 -0.000353119 24 1 -0.000375430 0.000888011 0.000290596 25 1 0.000471809 -0.000490484 0.000117366 26 1 -0.000251303 -0.000296898 0.000845498 27 1 0.000831182 -0.000456289 -0.000776502 28 35 -0.001421692 0.001565495 -0.001554143 29 6 -0.000601784 -0.000772897 -0.000384246 30 1 -0.000212531 0.000027266 0.000078097 31 1 0.000077794 -0.000151351 0.000780613 32 1 -0.000501240 0.000081142 0.000228895 33 1 0.000369325 -0.000129004 -0.000339936 34 1 -0.000387591 -0.000006679 -0.000253165 35 1 -0.000069760 0.000204899 -0.000337151 36 1 0.000218753 -0.000107580 -0.000315541 37 1 0.000113869 -0.000064651 -0.000347976 38 1 0.000203692 0.000449174 -0.000169916 39 1 0.000056095 0.000185357 -0.000126665 40 1 0.000291247 0.000021572 0.000459352 ------------------------------------------------------------------- Cartesian Forces: Max 0.006465106 RMS 0.001156802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006314800 RMS 0.000554783 Search for a local minimum. Step number 7 out of a maximum of 240 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 6 7 DE= -6.72D-04 DEPred=-6.45D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 2.2660D+00 1.1000D+00 Trust test= 1.04D+00 RLast= 3.67D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00232 0.00313 0.00468 0.00469 0.00524 Eigenvalues --- 0.00589 0.00648 0.00855 0.01379 0.01659 Eigenvalues --- 0.01887 0.02206 0.02382 0.02540 0.02974 Eigenvalues --- 0.03201 0.03347 0.03598 0.03734 0.03917 Eigenvalues --- 0.04122 0.04163 0.04278 0.04579 0.04657 Eigenvalues --- 0.04751 0.04782 0.04817 0.04873 0.04930 Eigenvalues --- 0.05104 0.05155 0.05240 0.05438 0.05532 Eigenvalues --- 0.05639 0.05694 0.05756 0.06099 0.06789 Eigenvalues --- 0.06942 0.08012 0.08048 0.08123 0.08143 Eigenvalues --- 0.08174 0.08237 0.08310 0.08361 0.08557 Eigenvalues --- 0.08629 0.08878 0.09032 0.09926 0.10393 Eigenvalues --- 0.11146 0.12054 0.12198 0.12560 0.13380 Eigenvalues --- 0.13800 0.14664 0.15360 0.15449 0.15987 Eigenvalues --- 0.16013 0.16147 0.16909 0.17319 0.19727 Eigenvalues --- 0.20029 0.20611 0.21738 0.24005 0.26042 Eigenvalues --- 0.26962 0.27050 0.27172 0.27297 0.27673 Eigenvalues --- 0.28160 0.28248 0.28677 0.28703 0.28853 Eigenvalues --- 0.28977 0.29552 0.29851 0.31119 0.31867 Eigenvalues --- 0.31877 0.31893 0.31901 0.31914 0.31941 Eigenvalues --- 0.31954 0.31974 0.31996 0.32006 0.32040 Eigenvalues --- 0.32051 0.32090 0.32100 0.32106 0.32140 Eigenvalues --- 0.32153 0.32173 0.32206 0.32293 0.32383 Eigenvalues --- 0.32895 0.33073 0.36144 0.39169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-5.80016136D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.52119 -0.49277 -0.02842 Iteration 1 RMS(Cart)= 0.01984577 RMS(Int)= 0.00027105 Iteration 2 RMS(Cart)= 0.00029589 RMS(Int)= 0.00013245 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90870 0.00047 0.00173 0.00022 0.00195 2.91065 R2 2.84517 -0.00051 -0.00410 -0.00231 -0.00635 2.83882 R3 2.08145 -0.00009 0.00055 0.00082 0.00137 2.08282 R4 2.06997 -0.00047 -0.00055 -0.00038 -0.00093 2.06904 R5 2.89783 -0.00009 0.00089 -0.00090 -0.00000 2.89783 R6 2.07378 -0.00021 -0.00097 0.00054 -0.00042 2.07335 R7 2.06925 -0.00052 -0.00044 -0.00044 -0.00088 2.06838 R8 2.90705 -0.00031 0.00002 -0.00095 -0.00099 2.90606 R9 2.07344 -0.00017 -0.00052 0.00022 -0.00030 2.07314 R10 2.07108 -0.00035 -0.00030 0.00011 -0.00019 2.07089 R11 2.94144 0.00035 0.00263 0.00065 0.00328 2.94471 R12 2.07601 -0.00037 -0.00087 -0.00020 -0.00107 2.07494 R13 2.06750 -0.00046 -0.00020 -0.00055 -0.00075 2.06675 R14 2.85723 0.00061 -0.00798 0.00217 -0.00566 2.85156 R15 2.96245 0.00190 -0.00431 0.00593 0.00172 2.96417 R16 2.96702 -0.00028 0.00245 -0.00040 0.00205 2.96907 R17 2.75399 0.00631 -0.00351 0.01740 0.01401 2.76800 R18 4.23137 0.00239 0.04476 0.01416 0.05890 4.29028 R19 2.83576 0.00129 -0.00145 0.00244 0.00095 2.83672 R20 2.05887 -0.00009 -0.00101 0.00110 0.00009 2.05896 R21 3.96176 -0.00060 -0.00908 -0.01559 -0.02467 3.93709 R22 2.92503 0.00119 -0.00129 0.00462 0.00318 2.92821 R23 2.07480 -0.00066 -0.00050 -0.00076 -0.00126 2.07354 R24 2.08081 -0.00060 0.00010 -0.00069 -0.00058 2.08023 R25 2.92546 0.00129 -0.00149 0.00228 0.00054 2.92599 R26 2.91404 0.00004 0.00039 0.00039 0.00075 2.91479 R27 2.07755 -0.00095 0.00116 -0.00186 -0.00071 2.07684 R28 2.91848 0.00024 -0.00080 0.00152 0.00069 2.91917 R29 2.07862 -0.00073 0.00099 -0.00164 -0.00065 2.07797 R30 2.07059 -0.00055 0.00011 -0.00111 -0.00100 2.06959 R31 2.07556 -0.00024 -0.00033 0.00020 -0.00014 2.07542 R32 2.90504 0.00032 -0.00000 0.00108 0.00110 2.90614 R33 2.07161 -0.00042 -0.00042 -0.00005 -0.00047 2.07114 R34 2.07837 -0.00039 -0.00047 -0.00012 -0.00059 2.07779 R35 2.89657 0.00002 0.00067 -0.00023 0.00056 2.89713 R36 2.89631 -0.00000 0.00016 0.00017 0.00035 2.89666 R37 2.07818 -0.00036 -0.00043 0.00002 -0.00041 2.07777 R38 2.07161 -0.00045 -0.00034 -0.00022 -0.00057 2.07105 R39 2.08033 -0.00028 -0.00031 0.00002 -0.00028 2.08005 R40 2.07527 -0.00043 -0.00029 -0.00034 -0.00063 2.07463 R41 2.06170 0.00007 -0.00056 0.00064 0.00008 2.06178 R42 2.06996 -0.00076 0.00067 -0.00125 -0.00057 2.06939 R43 2.06497 -0.00040 -0.00105 0.00038 -0.00067 2.06430 A1 1.96056 0.00051 0.00623 -0.00299 0.00328 1.96384 A2 1.91111 -0.00018 -0.00753 0.00276 -0.00481 1.90629 A3 1.95494 -0.00015 0.00468 -0.00236 0.00226 1.95720 A4 1.84241 -0.00014 -0.00402 0.00095 -0.00302 1.83939 A5 1.93059 -0.00019 0.00146 0.00093 0.00221 1.93281 A6 1.85781 0.00012 -0.00188 0.00120 -0.00064 1.85717 A7 1.94862 -0.00045 -0.00019 -0.00253 -0.00277 1.94584 A8 1.88967 -0.00002 0.00021 -0.00087 -0.00066 1.88901 A9 1.90174 0.00011 0.00005 -0.00173 -0.00165 1.90009 A10 1.92274 0.00043 0.00107 0.00188 0.00300 1.92574 A11 1.93481 -0.00002 -0.00124 0.00135 0.00008 1.93488 A12 1.86373 -0.00003 0.00014 0.00202 0.00215 1.86588 A13 1.96671 0.00050 0.00154 -0.00175 -0.00024 1.96647 A14 1.91657 -0.00029 0.00104 -0.00135 -0.00032 1.91625 A15 1.90809 0.00006 -0.00141 0.00205 0.00065 1.90874 A16 1.92683 -0.00020 0.00110 -0.00132 -0.00023 1.92660 A17 1.89588 -0.00021 -0.00183 0.00140 -0.00041 1.89548 A18 1.84561 0.00013 -0.00063 0.00124 0.00061 1.84622 A19 2.00617 -0.00047 0.00278 -0.00345 -0.00070 2.00547 A20 1.90656 0.00057 -0.00161 0.00454 0.00293 1.90950 A21 1.90760 -0.00004 0.00022 -0.00081 -0.00058 1.90702 A22 1.88108 -0.00010 -0.00155 0.00012 -0.00142 1.87966 A23 1.89632 0.00014 0.00057 -0.00151 -0.00093 1.89538 A24 1.86057 -0.00008 -0.00065 0.00146 0.00080 1.86138 A25 1.89993 0.00053 0.00253 0.00025 0.00279 1.90272 A26 1.95003 -0.00033 -0.00136 0.00235 0.00101 1.95104 A27 1.92368 -0.00072 0.00355 -0.00946 -0.00592 1.91776 A28 1.94127 0.00016 -0.00091 0.00456 0.00354 1.94480 A29 1.81529 -0.00065 0.00092 -0.00570 -0.00479 1.81050 A30 1.92898 0.00099 -0.00439 0.00724 0.00289 1.93187 A31 2.07645 -0.00075 0.00390 0.00043 0.00406 2.08051 A32 2.08438 0.00116 0.00095 0.00081 0.00126 2.08563 A33 1.82512 0.00052 -0.00073 0.00624 0.00544 1.83055 A34 2.09705 -0.00037 0.00484 -0.00425 -0.00032 2.09673 A35 1.93420 0.00104 -0.01676 0.01432 -0.00243 1.93177 A36 2.14248 -0.00064 -0.00386 -0.00076 -0.00571 2.13677 A37 2.02344 0.00077 -0.00487 -0.00138 -0.00654 2.01690 A38 2.03650 -0.00033 -0.00147 -0.00427 -0.00611 2.03040 A39 1.97373 0.00047 0.00673 -0.00126 0.00545 1.97918 A40 1.77779 0.00005 -0.00293 0.00942 0.00669 1.78448 A41 2.02750 0.00028 -0.00290 0.00471 0.00103 2.02854 A42 1.88147 -0.00007 0.00234 -0.00013 0.00234 1.88381 A43 1.84795 -0.00032 -0.00177 -0.00771 -0.00917 1.83878 A44 1.94232 -0.00005 0.00524 -0.00091 0.00468 1.94700 A45 1.92893 -0.00004 -0.00251 0.00044 -0.00204 1.92688 A46 1.82226 0.00017 -0.00038 0.00321 0.00274 1.82500 A47 1.97991 0.00033 0.00225 0.00379 0.00570 1.98560 A48 1.91829 -0.00025 -0.00020 0.00268 0.00279 1.92108 A49 1.87581 -0.00000 -0.00052 -0.00061 -0.00111 1.87470 A50 1.94266 0.00016 -0.00266 -0.00130 -0.00393 1.93872 A51 1.87082 -0.00028 -0.00072 -0.00244 -0.00314 1.86767 A52 1.87130 0.00002 0.00193 -0.00263 -0.00075 1.87055 A53 1.95822 0.00062 0.00104 0.00539 0.00619 1.96441 A54 1.98856 -0.00018 -0.00240 0.00609 0.00394 1.99250 A55 1.85446 -0.00013 -0.00033 -0.00259 -0.00292 1.85154 A56 1.91712 -0.00019 -0.00242 -0.00204 -0.00456 1.91256 A57 1.88404 -0.00020 0.00276 -0.00512 -0.00231 1.88173 A58 1.85450 0.00004 0.00185 -0.00289 -0.00105 1.85345 A59 1.92530 -0.00003 0.00129 0.00111 0.00243 1.92773 A60 1.92554 -0.00001 0.00036 -0.00045 -0.00009 1.92545 A61 1.94712 -0.00008 -0.00216 -0.00098 -0.00321 1.94391 A62 1.86537 -0.00006 0.00002 0.00008 0.00009 1.86546 A63 1.90635 0.00011 0.00218 -0.00099 0.00128 1.90763 A64 1.89202 0.00008 -0.00162 0.00126 -0.00040 1.89162 A65 1.90730 -0.00008 -0.00102 0.00190 0.00089 1.90819 A66 1.91039 -0.00003 0.00117 -0.00134 -0.00014 1.91025 A67 1.94490 0.00020 -0.00045 0.00056 0.00002 1.94492 A68 1.85857 0.00002 -0.00010 -0.00003 -0.00014 1.85843 A69 1.92664 0.00000 -0.00052 0.00005 -0.00044 1.92620 A70 1.91400 -0.00013 0.00094 -0.00117 -0.00021 1.91379 A71 1.93462 0.00022 0.00226 0.00009 0.00226 1.93688 A72 1.91342 -0.00018 -0.00081 -0.00019 -0.00098 1.91244 A73 1.92773 0.00006 0.00001 -0.00031 -0.00028 1.92745 A74 1.91123 0.00003 0.00007 0.00013 0.00024 1.91148 A75 1.91679 -0.00017 -0.00114 -0.00000 -0.00114 1.91565 A76 1.85850 0.00004 -0.00050 0.00030 -0.00022 1.85828 A77 1.95814 -0.00012 0.00218 -0.00178 0.00031 1.95845 A78 1.89758 -0.00006 -0.00167 0.00067 -0.00098 1.89659 A79 1.90832 0.00005 -0.00014 -0.00001 -0.00013 1.90820 A80 1.90896 0.00016 0.00016 0.00185 0.00198 1.91094 A81 1.92817 0.00003 -0.00026 -0.00060 -0.00078 1.92739 A82 1.85983 -0.00007 -0.00042 -0.00001 -0.00044 1.85938 A83 1.95628 -0.00035 0.00044 -0.00181 -0.00137 1.95491 A84 1.96871 0.00049 -0.00219 0.00276 0.00057 1.96928 A85 1.89203 -0.00043 -0.00144 -0.00150 -0.00294 1.88909 A86 1.88499 -0.00006 0.00211 -0.00052 0.00159 1.88658 A87 1.87954 0.00022 0.00197 -0.00054 0.00143 1.88097 A88 1.87881 0.00014 -0.00074 0.00161 0.00087 1.87967 D1 -0.85542 -0.00030 0.01007 -0.00865 0.00138 -0.85404 D2 1.26410 -0.00006 0.01142 -0.00847 0.00294 1.26704 D3 -2.99829 -0.00005 0.01173 -0.00747 0.00425 -2.99403 D4 1.18566 -0.00027 0.00409 -0.00751 -0.00347 1.18219 D5 -2.97801 -0.00004 0.00543 -0.00733 -0.00191 -2.97992 D6 -0.95721 -0.00003 0.00574 -0.00634 -0.00059 -0.95781 D7 -3.04078 -0.00033 -0.00020 -0.00569 -0.00597 -3.04675 D8 -0.92126 -0.00009 0.00115 -0.00551 -0.00441 -0.92568 D9 1.09954 -0.00009 0.00146 -0.00451 -0.00310 1.09643 D10 0.86372 0.00018 -0.01101 0.00212 -0.00898 0.85474 D11 -2.51723 0.00026 0.02816 -0.01251 0.01552 -2.50171 D12 -1.30598 -0.00113 0.00938 -0.02260 -0.01321 -1.31919 D13 -1.21800 0.00020 -0.00282 -0.00018 -0.00304 -1.22104 D14 1.68424 0.00029 0.03635 -0.01480 0.02146 1.70570 D15 2.89550 -0.00110 0.01757 -0.02490 -0.00728 2.88822 D16 3.06235 0.00022 0.00087 -0.00256 -0.00172 3.06063 D17 -0.31860 0.00031 0.04004 -0.01718 0.02279 -0.29581 D18 0.89266 -0.00108 0.02126 -0.02728 -0.00595 0.88671 D19 0.89665 0.00004 -0.00884 0.01264 0.00379 0.90044 D20 -1.25905 0.00016 -0.01210 0.01659 0.00449 -1.25456 D21 3.00662 0.00014 -0.01113 0.01470 0.00357 3.01019 D22 -1.20359 0.00007 -0.00969 0.01413 0.00442 -1.19917 D23 2.92389 0.00020 -0.01296 0.01808 0.00512 2.92901 D24 0.90638 0.00017 -0.01198 0.01618 0.00420 0.91058 D25 3.02053 -0.00014 -0.00978 0.00962 -0.00018 3.02035 D26 0.86483 -0.00002 -0.01304 0.01357 0.00052 0.86535 D27 -1.15269 -0.00004 -0.01207 0.01168 -0.00040 -1.15309 D28 -0.90773 0.00010 0.00643 -0.00789 -0.00144 -0.90917 D29 1.20873 0.00008 0.00512 -0.00669 -0.00156 1.20717 D30 -3.04489 0.00028 0.00356 -0.00284 0.00073 -3.04416 D31 1.24227 -0.00007 0.00968 -0.01188 -0.00220 1.24008 D32 -2.92445 -0.00010 0.00837 -0.01068 -0.00232 -2.92677 D33 -0.89489 0.00010 0.00681 -0.00683 -0.00002 -0.89491 D34 -3.02466 -0.00014 0.00848 -0.01032 -0.00182 -3.02648 D35 -0.90820 -0.00017 0.00718 -0.00912 -0.00194 -0.91014 D36 1.12137 0.00003 0.00562 -0.00527 0.00035 1.12171 D37 0.82198 -0.00009 -0.00766 0.00066 -0.00697 0.81501 D38 2.97271 0.00026 -0.00794 0.00819 0.00018 2.97289 D39 -1.15858 0.00079 -0.01198 0.01235 0.00034 -1.15823 D40 -1.30831 -0.00043 -0.00629 -0.00298 -0.00922 -1.31753 D41 0.84242 -0.00009 -0.00657 0.00455 -0.00207 0.84035 D42 2.99432 0.00044 -0.01061 0.00871 -0.00190 2.99241 D43 2.96520 -0.00035 -0.00501 -0.00398 -0.00894 2.95627 D44 -1.16725 -0.00000 -0.00529 0.00355 -0.00179 -1.16904 D45 0.98464 0.00052 -0.00933 0.00771 -0.00162 0.98302 D46 -0.81923 -0.00004 0.01136 0.00070 0.01211 -0.80712 D47 2.56350 -0.00034 -0.02737 0.01472 -0.01278 2.55071 D48 1.29634 0.00100 -0.00152 0.02224 0.02069 1.31703 D49 -2.97519 -0.00009 0.01192 -0.00548 0.00650 -2.96869 D50 0.40754 -0.00039 -0.02680 0.00853 -0.01839 0.38914 D51 -0.85962 0.00095 -0.00096 0.01605 0.01508 -0.84454 D52 1.23139 -0.00096 0.01705 -0.01302 0.00410 1.23550 D53 -1.66907 -0.00126 -0.02167 0.00100 -0.02078 -1.68986 D54 -2.93622 0.00008 0.00417 0.00852 0.01268 -2.92354 D55 -3.05316 -0.00033 0.00419 -0.00001 0.00423 -3.04893 D56 1.03775 -0.00044 0.00863 -0.00672 0.00200 1.03975 D57 -0.99803 -0.00031 0.00789 -0.00486 0.00301 -0.99502 D58 -0.92606 0.00022 0.00585 0.00522 0.01109 -0.91497 D59 -3.11833 0.00011 0.01029 -0.00150 0.00885 -3.10948 D60 1.12907 0.00024 0.00955 0.00036 0.00986 1.13894 D61 1.08113 0.00011 0.00375 0.00530 0.00907 1.09020 D62 -1.11114 0.00000 0.00819 -0.00142 0.00683 -1.10431 D63 3.13626 0.00014 0.00745 0.00045 0.00784 -3.13908 D64 0.83059 0.00003 0.00658 0.01398 0.02058 0.85117 D65 2.96277 0.00005 0.00805 0.01399 0.02206 2.98484 D66 -1.24159 0.00024 0.00481 0.01670 0.02153 -1.22006 D67 -1.20350 0.00010 0.00154 0.02112 0.02260 -1.18090 D68 0.92869 0.00012 0.00302 0.02113 0.02408 0.95277 D69 3.00751 0.00031 -0.00023 0.02384 0.02355 3.03106 D70 2.99471 -0.00021 0.00429 0.01539 0.01973 3.01444 D71 -1.15629 -0.00018 0.00577 0.01541 0.02121 -1.13508 D72 0.92253 0.00000 0.00252 0.01811 0.02068 0.94321 D73 -2.76129 -0.00004 0.01102 0.00412 0.01514 -2.74615 D74 -0.05528 -0.00062 -0.01746 -0.01334 -0.03059 -0.08586 D75 0.13808 0.00000 0.05047 -0.01002 0.04049 0.17857 D76 2.84409 -0.00058 0.02198 -0.02747 -0.00524 2.83885 D77 -0.16198 0.00003 -0.04845 -0.00568 -0.05391 -0.21589 D78 -2.35469 -0.00006 -0.05527 -0.00787 -0.06296 -2.41764 D79 1.98618 -0.00008 -0.05505 -0.00795 -0.06290 1.92329 D80 -2.86498 0.00036 -0.01908 0.01123 -0.00775 -2.87273 D81 1.22550 0.00027 -0.02590 0.00903 -0.01680 1.20870 D82 -0.71681 0.00025 -0.02568 0.00895 -0.01674 -0.73355 D83 1.36461 0.00016 -0.01938 0.00274 -0.01649 1.34812 D84 -0.82810 0.00008 -0.02620 0.00055 -0.02554 -0.85363 D85 -2.77041 0.00006 -0.02597 0.00047 -0.02548 -2.79589 D86 -0.36975 0.00026 0.02505 0.02056 0.04579 -0.32396 D87 -2.55711 0.00000 0.02704 0.01732 0.04449 -2.51263 D88 1.69512 0.00011 0.02514 0.01937 0.04452 1.73964 D89 1.79180 0.00035 0.03041 0.02337 0.05387 1.84567 D90 -0.39556 0.00009 0.03239 0.02013 0.05257 -0.34300 D91 -2.42651 0.00019 0.03050 0.02218 0.05260 -2.37391 D92 -2.47504 0.00051 0.03157 0.02704 0.05881 -2.41623 D93 1.62078 0.00025 0.03356 0.02380 0.05751 1.67829 D94 -0.41017 0.00036 0.03166 0.02585 0.05754 -0.35263 D95 0.91531 -0.00007 -0.00420 -0.02176 -0.02619 0.88912 D96 -3.13709 0.00002 -0.00854 -0.01113 -0.01979 3.12630 D97 -1.12215 -0.00014 -0.00609 -0.01848 -0.02470 -1.14685 D98 3.08957 -0.00002 -0.00484 -0.01628 -0.02119 3.06838 D99 -0.96283 0.00007 -0.00918 -0.00565 -0.01479 -0.97763 D100 1.05211 -0.00009 -0.00673 -0.01300 -0.01971 1.03241 D101 -1.15244 -0.00007 -0.00440 -0.02161 -0.02607 -1.17851 D102 1.07834 0.00001 -0.00874 -0.01098 -0.01967 1.05867 D103 3.09329 -0.00015 -0.00629 -0.01834 -0.02458 3.06870 D104 -3.11197 0.00022 0.00007 0.01137 0.01122 -3.10075 D105 1.05756 0.00013 -0.00040 0.00973 0.00920 1.06676 D106 -0.96649 0.00022 0.00112 0.00938 0.01035 -0.95615 D107 0.96269 -0.00013 -0.00075 0.00537 0.00460 0.96729 D108 -1.15097 -0.00022 -0.00121 0.00373 0.00258 -1.14838 D109 3.10817 -0.00014 0.00030 0.00338 0.00373 3.11190 D110 -1.07819 0.00010 0.00042 0.01058 0.01095 -1.06724 D111 3.09134 0.00001 -0.00004 0.00895 0.00893 3.10027 D112 1.06729 0.00009 0.00147 0.00859 0.01008 1.07736 D113 -0.96502 0.00034 0.01188 0.01143 0.02319 -0.94183 D114 1.09195 0.00024 0.01292 0.01193 0.02475 1.11669 D115 -3.08713 0.00028 0.00968 0.01257 0.02206 -3.06507 D116 3.10433 -0.00019 0.01440 0.00109 0.01553 3.11986 D117 -1.12189 -0.00030 0.01544 0.00159 0.01708 -1.10481 D118 0.98222 -0.00026 0.01219 0.00223 0.01440 0.99662 D119 1.07074 0.00011 0.01136 0.00974 0.02110 1.09183 D120 3.12770 0.00001 0.01240 0.01024 0.02265 -3.13283 D121 -1.05137 0.00005 0.00915 0.01089 0.01997 -1.03140 D122 -3.12520 -0.00006 -0.00159 -0.00156 -0.00312 -3.12831 D123 1.12884 -0.00003 -0.00156 -0.00184 -0.00338 1.12546 D124 -0.99127 0.00002 -0.00324 0.00017 -0.00304 -0.99431 D125 1.02494 -0.00004 -0.00330 -0.00164 -0.00494 1.02000 D126 -1.00422 -0.00001 -0.00327 -0.00192 -0.00520 -1.00942 D127 -3.12432 0.00004 -0.00495 0.00009 -0.00486 -3.12919 D128 -1.00157 -0.00008 -0.00362 -0.00189 -0.00552 -1.00709 D129 -3.03072 -0.00005 -0.00359 -0.00218 -0.00579 -3.03651 D130 1.13236 0.00000 -0.00527 -0.00016 -0.00545 1.12691 D131 0.96091 0.00004 -0.00698 -0.00009 -0.00705 0.95386 D132 -1.15107 -0.00001 -0.00799 -0.00019 -0.00816 -1.15924 D133 3.08946 0.00001 -0.00690 -0.00025 -0.00714 3.08232 D134 3.08365 0.00008 -0.00894 0.00273 -0.00620 3.07744 D135 0.97166 0.00002 -0.00995 0.00263 -0.00732 0.96435 D136 -1.07099 0.00005 -0.00885 0.00257 -0.00629 -1.07728 D137 -1.15710 0.00004 -0.00879 0.00202 -0.00675 -1.16385 D138 3.01410 -0.00002 -0.00980 0.00192 -0.00786 3.00624 D139 0.97145 0.00000 -0.00871 0.00186 -0.00684 0.96461 D140 -0.95159 0.00008 0.00817 -0.00222 0.00598 -0.94561 D141 1.15550 0.00005 0.00759 -0.00127 0.00630 1.16180 D142 -3.08583 0.00008 0.00702 -0.00053 0.00649 -3.07935 D143 1.16168 0.00002 0.00866 -0.00232 0.00637 1.16805 D144 -3.01441 -0.00002 0.00808 -0.00137 0.00669 -3.00772 D145 -0.97256 0.00002 0.00751 -0.00062 0.00687 -0.96568 D146 -3.08653 -0.00002 0.00743 -0.00188 0.00559 -3.08094 D147 -0.97943 -0.00005 0.00685 -0.00093 0.00591 -0.97352 D148 1.06242 -0.00002 0.00628 -0.00019 0.00609 1.06851 Item Value Threshold Converged? Maximum Force 0.006315 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.114474 0.001800 NO RMS Displacement 0.019820 0.001200 NO Predicted change in Energy=-3.066650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084329 -0.038633 -0.125977 2 6 0 -0.041015 -0.048838 1.409130 3 6 0 1.330018 0.070831 2.085488 4 6 0 2.150920 1.258190 1.555214 5 6 0 2.297508 1.314355 0.004866 6 6 0 0.945581 1.086305 -0.625462 7 6 0 0.592849 1.764794 -1.874768 8 6 0 1.600290 2.518136 -2.693862 9 6 0 2.964289 2.797863 -2.013909 10 6 0 2.930842 2.668060 -0.471354 11 6 0 4.338467 2.943873 0.102054 12 1 0 4.326144 2.877433 1.195146 13 1 0 5.050709 2.188152 -0.255420 14 6 0 4.852508 4.331366 -0.317053 15 1 0 5.856065 4.486271 0.095366 16 1 0 4.210896 5.107961 0.123596 17 6 0 4.873192 4.483961 -1.842396 18 6 0 3.495828 4.180816 -2.442887 19 1 0 2.777356 4.949881 -2.120535 20 1 0 3.536164 4.230690 -3.538860 21 1 0 5.619496 3.799662 -2.270979 22 1 0 5.184162 5.497154 -2.121406 23 1 0 2.279404 3.463235 -0.080874 24 1 0 3.676490 2.047270 -2.384342 25 1 0 1.126848 3.444112 -3.043751 26 1 0 1.741986 1.917986 -3.605739 27 1 0 -0.251893 1.341498 -2.417318 28 35 0 -0.350256 2.940899 -0.436727 29 6 0 3.152809 0.095044 -0.495436 30 1 0 2.806051 -0.848786 -0.071968 31 1 0 3.156322 -0.002479 -1.586152 32 1 0 4.185278 0.246165 -0.172225 33 1 0 1.685451 2.197880 1.880718 34 1 0 3.150041 1.233113 1.999348 35 1 0 1.888314 -0.865394 1.961686 36 1 0 1.192707 0.195351 3.165565 37 1 0 -0.687053 0.786670 1.706361 38 1 0 -0.548411 -0.968597 1.716714 39 1 0 0.588921 -0.961631 -0.455009 40 1 0 -0.892861 -0.027528 -0.619697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540250 0.000000 3 C 2.540532 1.533464 0.000000 4 C 2.962930 2.556216 1.537821 0.000000 5 C 2.597279 3.049417 2.609862 1.558275 0.000000 6 C 1.502240 2.530115 2.920313 2.497545 1.508982 7 C 2.563047 3.804606 4.369961 3.801185 2.577166 8 C 3.928007 5.110556 5.376294 4.466017 3.036171 9 C 4.461408 5.371475 5.187736 3.971247 2.592459 10 C 3.943109 4.444062 3.980663 2.589013 1.568571 11 C 5.200483 5.463023 4.608594 3.120666 2.613481 12 H 5.314302 5.261267 4.200774 2.735544 2.824066 13 H 5.444287 5.805213 4.879184 3.542880 2.900239 14 C 6.470620 6.790615 6.027628 4.499818 3.966612 15 H 7.337349 7.554386 6.628861 5.126379 4.767869 16 H 6.601385 6.806168 6.125452 4.594972 4.250482 17 C 6.806847 7.434253 6.888982 5.418498 4.482514 18 C 5.900013 6.725866 6.487596 5.131797 3.955258 19 H 6.009653 6.737131 6.602314 5.247107 4.238471 20 H 6.464522 7.456082 7.335175 6.058403 4.753658 21 H 7.069061 7.771457 7.161188 5.755854 4.732000 22 H 7.786847 8.397928 7.873841 6.378629 5.509049 23 H 4.133216 4.465324 4.135562 2.748730 2.150667 24 H 4.728089 5.709986 5.421404 4.297687 2.854307 25 H 4.661520 5.778646 6.142426 5.193983 3.898766 26 H 4.322607 5.674187 5.997647 5.219003 3.702627 27 H 2.695932 4.076666 4.938856 4.643432 3.516697 28 Br 3.027051 3.527229 4.173989 3.613201 3.138679 29 C 3.093532 3.721368 3.159798 2.561612 1.571165 30 H 2.840253 3.307469 2.771098 2.741581 2.223443 31 H 3.401553 4.381418 4.101427 3.531048 2.236728 32 H 4.111087 4.522086 3.644245 2.854269 2.176250 33 H 3.404763 2.872425 2.166242 1.098013 2.161956 34 H 3.941185 3.489211 2.161205 1.093676 2.170569 35 H 2.880318 2.166654 1.097059 2.178025 2.957683 36 H 3.481021 2.160270 1.095868 2.154305 3.530266 37 H 2.152584 1.097172 2.173646 2.880845 3.475793 38 H 2.158866 1.094539 2.178279 3.503006 4.030080 39 H 1.102179 2.169106 2.840656 3.377639 2.882857 40 H 1.094889 2.200508 3.502698 3.955744 3.516985 6 7 8 9 10 6 C 0.000000 7 C 1.464764 0.000000 8 C 2.599436 1.501125 0.000000 9 C 2.988711 2.590428 1.549540 0.000000 10 C 2.543022 2.872573 2.594685 1.548368 0.000000 11 C 3.935925 4.396329 3.936497 2.527249 1.544757 12 H 4.236857 4.959822 4.762747 3.486978 2.183558 13 H 4.266506 4.761726 4.237957 2.795922 2.184210 14 C 5.088183 5.211378 4.417459 2.965860 2.546211 15 H 6.015997 6.244142 5.455728 3.957541 3.490557 16 H 5.234223 5.316060 4.632551 3.385191 2.818798 17 C 5.333959 5.071120 3.911694 2.552696 2.991651 18 C 4.402590 3.819321 2.533882 1.542439 2.548448 19 H 4.529665 3.870046 2.761806 2.162752 2.819586 20 H 5.008609 4.184847 2.719277 2.169218 3.495400 21 H 5.649382 5.437357 4.239712 2.849529 3.427541 22 H 6.297540 5.922120 4.695359 3.496508 3.975412 23 H 2.779471 2.991192 2.860439 2.156017 1.099614 24 H 3.387474 3.138201 2.151308 1.099018 2.144969 25 H 3.382342 2.114660 1.097269 2.203270 3.236338 26 H 3.194997 2.083325 1.100808 2.191376 3.435166 27 H 2.170212 1.089555 2.211682 3.553528 3.959337 28 Br 2.270316 2.083418 3.012974 3.673441 3.292605 29 C 2.423088 3.353210 3.621432 3.105886 2.582684 30 H 2.740854 3.870292 4.434451 4.134516 3.541651 31 H 2.644948 3.126971 3.162556 2.839325 2.902653 32 H 3.377409 4.255635 4.266459 3.375467 2.743841 33 H 2.839708 3.935101 4.586567 4.142889 2.702649 34 H 3.430863 4.672333 5.106783 4.311517 2.865569 35 H 3.375086 4.828509 5.762409 5.512035 4.414957 36 H 3.902147 5.312997 6.316197 6.061231 4.728909 37 H 2.862284 3.926749 5.252796 5.587271 4.622903 38 H 3.455491 4.655389 6.018920 6.359467 5.487997 39 H 2.085737 3.073942 4.259590 4.712360 4.319666 40 H 2.149541 2.644797 4.122907 4.980387 4.680695 11 12 13 14 15 11 C 0.000000 12 H 1.095178 0.000000 13 H 1.098267 1.761886 0.000000 14 C 1.537864 2.162804 2.153241 0.000000 15 H 2.163826 2.477606 2.460285 1.095998 0.000000 16 H 2.167952 2.477248 3.061735 1.099517 1.758942 17 C 2.537458 3.479491 2.796559 1.533097 2.172778 18 C 2.952422 3.952660 3.342660 2.526345 3.479475 19 H 3.376542 4.205654 4.034096 2.818043 3.821465 20 H 3.944090 4.986600 4.152924 3.481801 4.319127 21 H 2.829258 3.812780 2.642529 2.165366 2.475275 22 H 3.489731 4.312615 3.801211 2.173649 2.527333 23 H 2.131417 2.482043 3.055557 2.725856 3.724267 24 H 2.724752 3.731482 2.537840 3.297544 4.104658 25 H 4.523364 5.340868 4.974827 4.701345 5.771104 26 H 4.641324 5.535966 4.716490 5.129835 6.100812 27 H 5.475970 6.030541 5.788628 6.277367 7.315076 28 Br 4.719578 4.953359 5.456182 5.386694 6.417922 29 C 3.143024 3.460704 2.835619 4.568065 5.190329 30 H 4.094245 4.219120 3.780891 5.575126 6.147636 31 H 3.595622 4.171091 3.187227 4.823885 5.501363 32 H 2.715939 2.968690 2.127723 4.141864 4.565264 33 H 3.280037 2.811594 3.985993 4.405928 5.081165 34 H 2.817583 2.175718 3.099776 4.226497 4.640124 35 H 4.896120 4.532037 4.923459 6.401985 6.918564 36 H 5.180277 4.571055 5.527981 6.529118 7.041664 37 H 5.699400 5.455710 6.223716 6.880828 7.687310 38 H 6.464991 6.230993 6.723430 7.835543 8.567477 39 H 5.442644 5.606092 5.465210 6.798016 7.597721 40 H 6.059450 6.242633 6.353578 7.218089 8.150687 16 17 18 19 20 16 H 0.000000 17 C 2.166365 0.000000 18 C 2.820950 1.532846 0.000000 19 H 2.667611 2.164941 1.100715 0.000000 20 H 3.826023 2.174805 1.097848 1.762008 0.000000 21 H 3.070797 1.099508 2.164439 3.069755 2.476606 22 H 2.477651 1.095952 2.164848 2.468243 2.515752 23 H 2.545111 3.297359 2.752038 2.572603 3.758469 24 H 3.992890 2.768260 2.141982 3.050113 2.473848 25 H 4.723541 4.069353 2.552614 2.417405 2.582371 26 H 5.493578 4.415660 3.090079 3.531319 2.927823 27 H 6.368593 6.039214 4.701893 4.720685 4.894350 28 Br 5.080771 5.625065 4.511589 4.080830 5.137222 29 C 5.160629 4.902715 4.539137 5.133357 5.149073 30 H 6.123290 5.987127 5.603031 6.149959 6.193019 31 H 5.491081 4.810556 4.283599 4.995503 4.677292 32 H 4.870855 4.606692 4.594859 5.282338 5.256616 33 H 4.234846 5.408275 5.089505 4.977528 6.076946 34 H 4.433769 5.319423 5.342469 5.561177 6.309223 35 H 6.667378 7.210835 6.888295 7.160471 7.677335 36 H 6.518955 7.551015 7.255552 7.284197 8.168541 37 H 6.720759 7.561743 6.799483 6.631710 7.563674 38 H 7.881217 8.472982 7.757229 7.798307 8.446146 39 H 7.091787 7.066420 6.232699 6.519908 6.719864 40 H 7.278329 7.422660 6.347816 6.363773 6.802219 21 22 23 24 25 21 H 0.000000 22 H 1.758798 0.000000 23 H 4.008236 4.091236 0.000000 24 H 2.618969 3.774111 3.043480 0.000000 25 H 4.572469 4.639774 3.179212 2.981050 0.000000 26 H 4.511915 5.182882 3.886037 2.291470 1.738759 27 H 6.366883 6.848923 4.045764 3.991416 2.591203 28 Br 6.303959 6.324743 2.704548 4.561410 3.038361 29 C 4.791794 5.996080 3.504199 2.766477 4.670619 30 H 5.861672 7.080012 4.344073 3.806821 5.484542 31 H 4.581756 5.885966 3.878920 2.260344 4.257035 32 H 4.369106 5.689461 3.740353 2.897638 5.275085 33 H 5.939613 6.256452 2.408682 4.709316 5.110336 34 H 5.560672 6.268996 3.171558 4.489625 5.866402 35 H 7.321197 8.247198 4.802295 5.528937 6.648765 36 H 7.883117 8.484863 4.732795 6.356119 7.008167 37 H 8.041760 8.444621 4.376994 6.112566 5.737229 38 H 8.756772 9.455131 5.555988 6.615429 6.703769 39 H 7.160611 8.099940 4.751542 4.723229 5.138241 40 H 7.732070 8.349099 4.747528 5.319561 4.691220 26 27 28 29 30 26 H 0.000000 27 H 2.391702 0.000000 28 Br 3.932742 2.547646 0.000000 29 C 3.871373 4.103568 4.513734 0.000000 30 H 4.612462 4.432724 4.945406 1.091046 0.000000 31 H 3.125262 3.756733 4.720248 1.095073 1.769656 32 H 4.533617 5.092022 5.282293 1.092381 1.763870 33 H 5.493883 4.791640 3.172812 3.495878 3.788259 34 H 5.819680 5.576006 4.593809 2.742107 2.956853 35 H 6.226141 5.350377 5.025082 2.925549 2.231202 36 H 7.008548 5.879550 4.784901 4.153912 3.764933 37 H 5.949664 4.183530 3.057279 4.480044 4.247228 38 H 6.473545 4.744964 4.467743 4.441167 3.803439 39 H 4.421408 3.140386 4.013991 2.773395 2.252803 40 H 4.432143 2.348725 3.023153 4.049433 3.828371 31 32 33 34 35 31 H 0.000000 32 H 1.766285 0.000000 33 H 4.361678 3.777950 0.000000 34 H 3.792431 2.600290 1.757804 0.000000 35 H 3.865181 3.326437 3.071052 2.448899 0.000000 36 H 5.145264 4.483181 2.429764 2.503631 1.748821 37 H 5.122004 5.249842 2.765988 3.874073 3.070345 38 H 5.056417 5.239422 3.878610 4.313462 2.451181 39 H 2.964963 3.804277 4.079278 4.171343 2.745560 40 H 4.162997 5.105158 4.225188 4.979324 3.885935 36 37 38 39 40 36 H 0.000000 37 H 2.452027 0.000000 38 H 2.546652 1.760765 0.000000 39 H 3.848600 3.058788 2.451520 0.000000 40 H 4.327526 2.473018 2.542258 1.759360 0.000000 Stoichiometry C15H24Br(1+) Framework group C1[X(C15H24Br)] Deg. of freedom 114 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 -2.611943 0.281185 1.001253 2 6 0 -3.266028 1.079842 -0.141851 3 6 0 -2.404615 2.279973 -0.553149 4 6 0 -0.946463 1.889899 -0.847305 5 6 0 -0.245832 1.072413 0.279219 6 6 0 -1.168134 -0.033304 0.730631 7 6 0 -0.617344 -1.320430 1.161296 8 6 0 0.851050 -1.531290 1.390935 9 6 0 1.792652 -0.416309 0.870093 10 6 0 1.140739 0.507166 -0.188041 11 6 0 2.151733 1.591447 -0.622208 12 1 0 1.712261 2.239926 -1.387554 13 1 0 2.411124 2.234103 0.229789 14 6 0 3.445522 0.964930 -1.168663 15 1 0 4.142364 1.761578 -1.453223 16 1 0 3.221062 0.404004 -2.087313 17 6 0 4.093910 0.031309 -0.139911 18 6 0 3.100815 -1.034904 0.336082 19 1 0 2.856597 -1.708426 -0.499561 20 1 0 3.553597 -1.658543 1.117960 21 1 0 4.443526 0.618390 0.721497 22 1 0 4.980064 -0.452006 -0.566815 23 1 0 0.936989 -0.098195 -1.083124 24 1 0 2.059466 0.216298 1.728265 25 1 0 1.120234 -2.511678 0.978165 26 1 0 0.961772 -1.649487 2.479764 27 1 0 -1.292349 -1.950869 1.739262 28 35 0 -1.213447 -1.713060 -0.796033 29 6 0 -0.077867 1.964826 1.561384 30 1 0 -1.005631 2.471617 1.831197 31 1 0 0.265125 1.396776 2.432510 32 1 0 0.671022 2.731160 1.348800 33 1 0 -0.907283 1.291865 -1.767333 34 1 0 -0.362051 2.794747 -1.036620 35 1 0 -2.444195 3.050379 0.226880 36 1 0 -2.830652 2.742428 -1.450675 37 1 0 -3.410184 0.404033 -0.994076 38 1 0 -4.260849 1.405489 0.177994 39 1 0 -2.611110 0.893614 1.917620 40 1 0 -3.169416 -0.630632 1.239155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6132425 0.3582088 0.2846140 Standard basis: 6-31G(d) (6D, 7F) There are 303 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 599 primitive gaussians, 303 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1665.9172320904 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 303 RedAO= T EigKep= 7.18D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556291/Gau-32474.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999985 0.004004 0.001871 -0.003259 Ang= 0.63 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -3157.51255337 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0069 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 0.000495204 0.000037060 -0.000552517 2 6 -0.000032669 -0.000240099 0.000786660 3 6 -0.000172324 0.000029144 0.000081037 4 6 0.000221614 -0.000148242 0.000707345 5 6 0.000401864 0.000071033 -0.000524070 6 6 0.001458174 -0.002863165 0.002462191 7 6 -0.003107609 0.001395730 0.000181876 8 6 0.000303264 0.000277597 -0.001800956 9 6 0.000975867 0.000317248 -0.000802394 10 6 0.000056517 0.000465282 0.000880907 11 6 0.000157514 -0.000087316 0.000476706 12 1 -0.000050050 -0.000072084 -0.000209397 13 1 -0.000233548 -0.000198987 0.000062573 14 6 0.000242709 0.000162838 -0.000011089 15 1 -0.000282984 -0.000025949 -0.000012019 16 1 0.000032212 -0.000204549 -0.000109901 17 6 0.000128654 0.000190197 -0.000045031 18 6 -0.000160872 0.000246307 -0.000193367 19 1 0.000107224 -0.000144059 -0.000099732 20 1 -0.000069596 -0.000016705 0.000229685 21 1 -0.000226903 0.000064762 0.000106002 22 1 -0.000023744 -0.000250649 0.000011773 23 1 0.000296855 -0.000412016 -0.000107968 24 1 -0.000324551 0.000556074 0.000045885 25 1 0.000463946 -0.000179128 0.000316752 26 1 0.000023649 0.000028273 0.000413903 27 1 0.000645456 -0.000218859 -0.000574768 28 35 -0.001007398 0.000547265 -0.000846382 29 6 -0.000408123 -0.000571221 -0.000728916 30 1 0.000083135 0.000082935 -0.000033782 31 1 0.000045097 -0.000110478 0.000592427 32 1 -0.000109794 0.000261009 0.000288329 33 1 0.000041947 0.000004683 -0.000152615 34 1 -0.000116012 0.000117182 -0.000208949 35 1 -0.000060638 0.000121617 -0.000227502 36 1 0.000165572 -0.000136235 -0.000235896 37 1 0.000179694 0.000082890 -0.000260261 38 1 -0.000018538 0.000309131 -0.000012723 39 1 -0.000164038 0.000354140 -0.000287379 40 1 0.000043226 0.000157346 0.000393565 ------------------------------------------------------------------- Cartesian Forces: Max 0.003107609 RMS 0.000605087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002401469 RMS 0.000276415 Search for a local minimum. Step number 8 out of a maximum of 240 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 6 7 8 DE= -4.21D-04 DEPred=-3.07D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 2.2660D+00 7.6007D-01 Trust test= 1.37D+00 RLast= 2.53D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00258 0.00466 0.00476 0.00535 Eigenvalues --- 0.00585 0.00648 0.00891 0.01341 0.01638 Eigenvalues --- 0.01913 0.02067 0.02302 0.02549 0.02991 Eigenvalues --- 0.03190 0.03341 0.03604 0.03741 0.03925 Eigenvalues --- 0.04121 0.04177 0.04255 0.04574 0.04657 Eigenvalues --- 0.04764 0.04791 0.04822 0.04856 0.04917 Eigenvalues --- 0.05001 0.05161 0.05248 0.05393 0.05543 Eigenvalues --- 0.05647 0.05708 0.05729 0.05924 0.06784 Eigenvalues --- 0.06938 0.08028 0.08066 0.08102 0.08139 Eigenvalues --- 0.08165 0.08236 0.08319 0.08367 0.08554 Eigenvalues --- 0.08641 0.08828 0.09077 0.09956 0.10406 Eigenvalues --- 0.11149 0.12057 0.12185 0.12455 0.13352 Eigenvalues --- 0.13939 0.14531 0.15365 0.15537 0.15991 Eigenvalues --- 0.15998 0.16130 0.16919 0.17417 0.19425 Eigenvalues --- 0.20045 0.20566 0.21731 0.24204 0.26151 Eigenvalues --- 0.26941 0.27126 0.27175 0.27389 0.27684 Eigenvalues --- 0.28169 0.28243 0.28681 0.28696 0.28844 Eigenvalues --- 0.28958 0.29603 0.29946 0.31243 0.31701 Eigenvalues --- 0.31868 0.31879 0.31894 0.31907 0.31939 Eigenvalues --- 0.31953 0.31958 0.31978 0.32000 0.32008 Eigenvalues --- 0.32048 0.32091 0.32100 0.32117 0.32143 Eigenvalues --- 0.32166 0.32182 0.32203 0.32244 0.32375 Eigenvalues --- 0.33005 0.33155 0.34889 0.36889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-3.36120508D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.94806 -0.90406 -0.09555 0.05155 Iteration 1 RMS(Cart)= 0.02260910 RMS(Int)= 0.00028042 Iteration 2 RMS(Cart)= 0.00035129 RMS(Int)= 0.00012894 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91065 0.00040 0.00206 0.00099 0.00309 2.91374 R2 2.83882 -0.00065 -0.00572 -0.00210 -0.00784 2.83099 R3 2.08282 -0.00029 0.00112 -0.00101 0.00010 2.08292 R4 2.06904 -0.00021 -0.00102 0.00003 -0.00099 2.06805 R5 2.89783 -0.00024 0.00006 -0.00228 -0.00220 2.89563 R6 2.07335 -0.00011 -0.00050 -0.00008 -0.00058 2.07277 R7 2.06838 -0.00025 -0.00098 -0.00003 -0.00101 2.06736 R8 2.90606 -0.00024 -0.00088 -0.00144 -0.00231 2.90375 R9 2.07314 -0.00011 -0.00047 -0.00000 -0.00047 2.07267 R10 2.07089 -0.00027 -0.00031 -0.00048 -0.00079 2.07010 R11 2.94471 0.00005 0.00365 -0.00096 0.00266 2.94737 R12 2.07494 -0.00006 -0.00115 0.00059 -0.00057 2.07438 R13 2.06675 -0.00019 -0.00083 0.00014 -0.00069 2.06606 R14 2.85156 0.00033 -0.00517 0.00023 -0.00478 2.84678 R15 2.96417 0.00023 0.00105 -0.00369 -0.00260 2.96157 R16 2.96907 0.00001 0.00180 0.00116 0.00296 2.97203 R17 2.76800 0.00240 0.01485 -0.00340 0.01173 2.77974 R18 4.29028 0.00114 0.05579 0.00699 0.06306 4.35333 R19 2.83672 0.00163 0.00102 0.00567 0.00670 2.84342 R20 2.05896 -0.00013 -0.00001 -0.00034 -0.00035 2.05861 R21 3.93709 -0.00033 -0.02346 -0.00368 -0.02753 3.90956 R22 2.92821 0.00052 0.00316 0.00017 0.00314 2.93134 R23 2.07354 -0.00045 -0.00136 -0.00075 -0.00211 2.07143 R24 2.08023 -0.00036 -0.00073 -0.00032 -0.00105 2.07918 R25 2.92599 0.00079 0.00064 0.00154 0.00184 2.92783 R26 2.91479 -0.00009 0.00075 -0.00115 -0.00042 2.91437 R27 2.07684 -0.00061 -0.00065 -0.00103 -0.00168 2.07516 R28 2.91917 -0.00024 0.00063 -0.00192 -0.00132 2.91785 R29 2.07797 -0.00051 -0.00056 -0.00093 -0.00149 2.07648 R30 2.06959 -0.00020 -0.00109 0.00032 -0.00077 2.06882 R31 2.07542 -0.00004 -0.00016 0.00037 0.00021 2.07563 R32 2.90614 0.00006 0.00105 0.00005 0.00112 2.90726 R33 2.07114 -0.00027 -0.00059 -0.00033 -0.00092 2.07022 R34 2.07779 -0.00021 -0.00067 -0.00011 -0.00078 2.07700 R35 2.89713 0.00008 0.00051 0.00050 0.00116 2.89830 R36 2.89666 0.00004 0.00033 0.00006 0.00042 2.89708 R37 2.07777 -0.00024 -0.00050 -0.00034 -0.00084 2.07693 R38 2.07105 -0.00024 -0.00068 -0.00011 -0.00079 2.07025 R39 2.08005 -0.00020 -0.00035 -0.00034 -0.00069 2.07936 R40 2.07463 -0.00023 -0.00074 -0.00014 -0.00088 2.07375 R41 2.06178 -0.00011 -0.00017 -0.00048 -0.00065 2.06113 R42 2.06939 -0.00058 -0.00052 -0.00131 -0.00183 2.06755 R43 2.06430 0.00002 -0.00072 0.00100 0.00028 2.06458 A1 1.96384 0.00005 0.00337 -0.00093 0.00236 1.96620 A2 1.90629 0.00014 -0.00458 0.00574 0.00119 1.90748 A3 1.95720 -0.00012 0.00200 -0.00363 -0.00162 1.95558 A4 1.83939 -0.00006 -0.00284 0.00087 -0.00195 1.83744 A5 1.93281 -0.00003 0.00203 -0.00196 0.00010 1.93290 A6 1.85717 0.00003 -0.00069 0.00050 -0.00021 1.85697 A7 1.94584 -0.00009 -0.00258 -0.00074 -0.00334 1.94251 A8 1.88901 -0.00008 -0.00072 -0.00252 -0.00323 1.88578 A9 1.90009 0.00003 -0.00151 0.00230 0.00079 1.90088 A10 1.92574 0.00013 0.00295 -0.00233 0.00060 1.92634 A11 1.93488 -0.00001 0.00003 0.00272 0.00276 1.93764 A12 1.86588 0.00001 0.00196 0.00055 0.00251 1.86839 A13 1.96647 0.00010 -0.00019 -0.00397 -0.00420 1.96227 A14 1.91625 -0.00012 -0.00032 0.00023 -0.00010 1.91615 A15 1.90874 0.00008 0.00073 0.00145 0.00220 1.91095 A16 1.92660 -0.00001 -0.00021 0.00086 0.00066 1.92726 A17 1.89548 -0.00009 -0.00038 0.00093 0.00056 1.89604 A18 1.84622 0.00004 0.00042 0.00083 0.00125 1.84747 A19 2.00547 -0.00010 -0.00035 -0.00111 -0.00159 2.00388 A20 1.90950 0.00013 0.00259 -0.00123 0.00140 1.91089 A21 1.90702 0.00013 -0.00045 0.00330 0.00289 1.90991 A22 1.87966 -0.00005 -0.00153 -0.00075 -0.00225 1.87741 A23 1.89538 -0.00009 -0.00073 -0.00088 -0.00156 1.89382 A24 1.86138 -0.00001 0.00051 0.00074 0.00123 1.86260 A25 1.90272 0.00012 0.00331 0.00182 0.00508 1.90780 A26 1.95104 -0.00032 0.00103 -0.00510 -0.00402 1.94702 A27 1.91776 -0.00012 -0.00491 0.00052 -0.00439 1.91337 A28 1.94480 0.00025 0.00281 0.00099 0.00382 1.94862 A29 1.81050 -0.00017 -0.00429 0.00383 -0.00046 1.81004 A30 1.93187 0.00026 0.00165 -0.00134 0.00023 1.93210 A31 2.08051 -0.00016 0.00383 0.00273 0.00638 2.08689 A32 2.08563 0.00027 0.00141 -0.00022 0.00103 2.08666 A33 1.83055 -0.00024 0.00552 -0.01052 -0.00496 1.82559 A34 2.09673 -0.00008 -0.00088 -0.00027 -0.00136 2.09536 A35 1.93177 0.00073 -0.00207 0.00322 0.00101 1.93278 A36 2.13677 -0.00059 -0.00577 -0.00159 -0.00826 2.12851 A37 2.01690 0.00070 -0.00634 0.00177 -0.00532 2.01158 A38 2.03040 -0.00027 -0.00587 -0.00277 -0.00923 2.02117 A39 1.97918 0.00043 0.00553 -0.00088 0.00474 1.98392 A40 1.78448 -0.00011 0.00741 0.00277 0.01032 1.79480 A41 2.02854 0.00021 0.00063 0.00134 0.00132 2.02986 A42 1.88381 -0.00003 0.00242 -0.00054 0.00199 1.88580 A43 1.83878 0.00004 -0.00880 0.00368 -0.00482 1.83396 A44 1.94700 -0.00017 0.00434 -0.00479 -0.00023 1.94677 A45 1.92688 -0.00020 -0.00165 -0.00076 -0.00232 1.92457 A46 1.82500 0.00015 0.00271 0.00156 0.00419 1.82919 A47 1.98560 -0.00003 0.00535 -0.00158 0.00342 1.98902 A48 1.92108 0.00012 0.00246 0.00272 0.00545 1.92652 A49 1.87470 -0.00008 -0.00106 -0.00097 -0.00194 1.87275 A50 1.93872 0.00002 -0.00364 -0.00156 -0.00518 1.93354 A51 1.86767 -0.00002 -0.00317 0.00274 -0.00042 1.86725 A52 1.87055 -0.00002 -0.00035 -0.00136 -0.00174 1.86881 A53 1.96441 0.00035 0.00501 0.00079 0.00556 1.96997 A54 1.99250 -0.00042 0.00314 -0.00412 -0.00076 1.99174 A55 1.85154 -0.00003 -0.00242 -0.00093 -0.00330 1.84824 A56 1.91256 0.00003 -0.00434 0.00067 -0.00374 1.90883 A57 1.88173 -0.00007 -0.00165 0.00270 0.00110 1.88283 A58 1.85345 0.00014 -0.00023 0.00129 0.00106 1.85450 A59 1.92773 0.00001 0.00231 -0.00082 0.00151 1.92925 A60 1.92545 -0.00015 -0.00022 -0.00199 -0.00219 1.92326 A61 1.94391 -0.00014 -0.00312 -0.00126 -0.00445 1.93945 A62 1.86546 -0.00004 0.00000 0.00010 0.00008 1.86555 A63 1.90763 0.00011 0.00148 0.00009 0.00168 1.90931 A64 1.89162 0.00021 -0.00035 0.00404 0.00362 1.89523 A65 1.90819 -0.00010 0.00081 -0.00042 0.00040 1.90859 A66 1.91025 -0.00005 -0.00010 -0.00178 -0.00185 1.90840 A67 1.94492 0.00015 -0.00001 0.00163 0.00154 1.94646 A68 1.85843 0.00003 -0.00014 0.00011 -0.00004 1.85839 A69 1.92620 0.00004 -0.00033 0.00094 0.00063 1.92683 A70 1.91379 -0.00007 -0.00023 -0.00057 -0.00077 1.91302 A71 1.93688 0.00015 0.00214 0.00048 0.00254 1.93942 A72 1.91244 -0.00007 -0.00100 -0.00027 -0.00124 1.91120 A73 1.92745 0.00000 -0.00017 0.00038 0.00022 1.92767 A74 1.91148 -0.00005 0.00024 -0.00191 -0.00164 1.90984 A75 1.91565 -0.00007 -0.00109 0.00111 0.00003 1.91568 A76 1.85828 0.00003 -0.00023 0.00017 -0.00007 1.85821 A77 1.95845 -0.00020 0.00036 -0.00342 -0.00314 1.95532 A78 1.89659 0.00005 -0.00102 0.00165 0.00067 1.89727 A79 1.90820 0.00003 -0.00015 -0.00003 -0.00017 1.90803 A80 1.91094 0.00007 0.00189 0.00094 0.00278 1.91371 A81 1.92739 0.00010 -0.00063 0.00041 -0.00011 1.92727 A82 1.85938 -0.00005 -0.00050 0.00067 0.00016 1.85954 A83 1.95491 0.00007 -0.00101 0.00227 0.00125 1.95616 A84 1.96928 0.00035 0.00052 0.00201 0.00253 1.97181 A85 1.88909 -0.00061 -0.00314 -0.00514 -0.00828 1.88081 A86 1.88658 -0.00013 0.00169 0.00038 0.00206 1.88865 A87 1.88097 0.00014 0.00143 -0.00056 0.00086 1.88183 A88 1.87967 0.00018 0.00062 0.00089 0.00151 1.88118 D1 -0.85404 -0.00017 0.00100 -0.00361 -0.00259 -0.85663 D2 1.26704 -0.00012 0.00257 -0.00864 -0.00605 1.26099 D3 -2.99403 -0.00013 0.00370 -0.00812 -0.00441 -2.99844 D4 1.18219 -0.00013 -0.00341 0.00059 -0.00282 1.17937 D5 -2.97992 -0.00007 -0.00184 -0.00445 -0.00629 -2.98620 D6 -0.95781 -0.00009 -0.00071 -0.00393 -0.00464 -0.96245 D7 -3.04675 -0.00008 -0.00600 0.00268 -0.00330 -3.05005 D8 -0.92568 -0.00002 -0.00443 -0.00235 -0.00676 -0.93244 D9 1.09643 -0.00004 -0.00330 -0.00183 -0.00512 1.09132 D10 0.85474 0.00009 -0.00938 -0.00917 -0.01865 0.83608 D11 -2.50171 0.00026 0.01323 0.00249 0.01565 -2.48605 D12 -1.31919 -0.00059 -0.01404 -0.00637 -0.02023 -1.33942 D13 -1.22104 -0.00008 -0.00389 -0.01616 -0.02016 -1.24120 D14 1.70570 0.00009 0.01871 -0.00451 0.01415 1.71985 D15 2.88822 -0.00075 -0.00855 -0.01337 -0.02173 2.86649 D16 3.06063 -0.00006 -0.00251 -0.01628 -0.01890 3.04173 D17 -0.29581 0.00012 0.02009 -0.00463 0.01540 -0.28041 D18 0.88671 -0.00073 -0.00717 -0.01349 -0.02048 0.86623 D19 0.90044 0.00005 0.00374 0.01208 0.01581 0.91625 D20 -1.25456 0.00008 0.00438 0.01361 0.01799 -1.23657 D21 3.01019 0.00006 0.00364 0.01166 0.01529 3.02548 D22 -1.19917 0.00012 0.00435 0.01730 0.02166 -1.17751 D23 2.92901 0.00015 0.00500 0.01884 0.02385 2.95285 D24 0.91058 0.00013 0.00426 0.01688 0.02114 0.93172 D25 3.02035 0.00003 0.00005 0.01639 0.01644 3.03679 D26 0.86535 0.00006 0.00069 0.01793 0.01862 0.88396 D27 -1.15309 0.00004 -0.00005 0.01597 0.01592 -1.13717 D28 -0.90917 0.00003 -0.00047 -0.00896 -0.00941 -0.91857 D29 1.20717 -0.00001 -0.00074 -0.01164 -0.01238 1.19479 D30 -3.04416 0.00012 0.00108 -0.00957 -0.00846 -3.05262 D31 1.24008 -0.00006 -0.00118 -0.01088 -0.01205 1.22803 D32 -2.92677 -0.00010 -0.00145 -0.01356 -0.01502 -2.94179 D33 -0.89491 0.00003 0.00037 -0.01149 -0.01111 -0.90602 D34 -3.02648 -0.00008 -0.00101 -0.00887 -0.00986 -3.03634 D35 -0.91014 -0.00011 -0.00128 -0.01155 -0.01284 -0.92298 D36 1.12171 0.00001 0.00055 -0.00948 -0.00892 1.11280 D37 0.81501 -0.00009 -0.00816 -0.00187 -0.01006 0.80495 D38 2.97289 0.00009 -0.00157 -0.00278 -0.00433 2.96856 D39 -1.15823 0.00011 -0.00226 -0.00767 -0.00992 -1.16815 D40 -1.31753 -0.00015 -0.01013 0.00103 -0.00912 -1.32665 D41 0.84035 0.00003 -0.00353 0.00011 -0.00339 0.83696 D42 2.99241 0.00005 -0.00422 -0.00478 -0.00897 2.98344 D43 2.95627 -0.00006 -0.00955 0.00099 -0.00860 2.94767 D44 -1.16904 0.00012 -0.00296 0.00008 -0.00287 -1.17191 D45 0.98302 0.00014 -0.00365 -0.00481 -0.00845 0.97457 D46 -0.80712 -0.00004 0.01322 0.01063 0.02393 -0.78319 D47 2.55071 -0.00026 -0.00994 -0.00111 -0.01086 2.53986 D48 1.31703 0.00016 0.02212 0.00102 0.02296 1.33999 D49 -2.96869 0.00012 0.00772 0.01516 0.02284 -2.94585 D50 0.38914 -0.00010 -0.01544 0.00342 -0.01195 0.37720 D51 -0.84454 0.00031 0.01662 0.00555 0.02187 -0.82267 D52 1.23550 -0.00021 0.00687 0.01401 0.02092 1.25642 D53 -1.68986 -0.00043 -0.01629 0.00227 -0.01386 -1.70372 D54 -2.92354 -0.00001 0.01577 0.00440 0.01996 -2.90358 D55 -3.04893 -0.00018 0.00062 -0.00226 -0.00161 -3.05054 D56 1.03975 -0.00017 -0.00027 -0.00041 -0.00056 1.03918 D57 -0.99502 -0.00009 -0.00015 0.00087 0.00068 -0.99434 D58 -0.91497 -0.00008 0.00762 -0.00284 0.00483 -0.91014 D59 -3.10948 -0.00007 0.00674 -0.00099 0.00588 -3.10360 D60 1.13894 0.00001 0.00685 0.00028 0.00712 1.14606 D61 1.09020 0.00002 0.00503 0.00165 0.00669 1.09689 D62 -1.10431 0.00003 0.00415 0.00349 0.00774 -1.09657 D63 -3.13908 0.00010 0.00426 0.00477 0.00899 -3.13009 D64 0.85117 0.00001 0.02207 -0.01069 0.01136 0.86253 D65 2.98484 0.00015 0.02393 -0.00698 0.01693 3.00176 D66 -1.22006 0.00018 0.02293 -0.00806 0.01485 -1.20521 D67 -1.18090 0.00002 0.02277 -0.01504 0.00773 -1.17317 D68 0.95277 0.00016 0.02462 -0.01133 0.01329 0.96606 D69 3.03106 0.00019 0.02362 -0.01241 0.01121 3.04227 D70 3.01444 -0.00030 0.02109 -0.01774 0.00338 3.01781 D71 -1.13508 -0.00016 0.02295 -0.01403 0.00894 -1.12614 D72 0.94321 -0.00013 0.02195 -0.01511 0.00686 0.95007 D73 -2.74615 -0.00018 0.01495 -0.01293 0.00191 -2.74424 D74 -0.08586 -0.00059 -0.02991 -0.01952 -0.04931 -0.13518 D75 0.17857 -0.00001 0.03847 -0.00079 0.03735 0.21592 D76 2.83885 -0.00043 -0.00639 -0.00739 -0.01387 2.82498 D77 -0.21589 0.00002 -0.05229 -0.00332 -0.05549 -0.27139 D78 -2.41764 0.00011 -0.06066 0.00257 -0.05789 -2.47553 D79 1.92329 -0.00007 -0.06076 -0.00064 -0.06127 1.86201 D80 -2.87273 0.00019 -0.00700 0.00215 -0.00501 -2.87774 D81 1.20870 0.00028 -0.01536 0.00805 -0.00740 1.20130 D82 -0.73355 0.00010 -0.01547 0.00484 -0.01079 -0.74434 D83 1.34812 0.00021 -0.01695 0.00122 -0.01566 1.33246 D84 -0.85363 0.00029 -0.02531 0.00711 -0.01805 -0.87169 D85 -2.79589 0.00011 -0.02542 0.00390 -0.02144 -2.81733 D86 -0.32396 0.00023 0.04363 0.00535 0.04920 -0.27476 D87 -2.51263 0.00013 0.04245 0.00645 0.04911 -2.46351 D88 1.73964 0.00014 0.04216 0.00717 0.04940 1.78904 D89 1.84567 0.00022 0.05122 0.00156 0.05283 1.89850 D90 -0.34300 0.00012 0.05004 0.00266 0.05274 -0.29025 D91 -2.37391 0.00013 0.04974 0.00338 0.05303 -2.32088 D92 -2.41623 0.00018 0.05615 0.00012 0.05643 -2.35980 D93 1.67829 0.00009 0.05497 0.00122 0.05634 1.73463 D94 -0.35263 0.00009 0.05467 0.00194 0.05663 -0.29600 D95 0.88912 -0.00004 -0.02294 -0.00273 -0.02578 0.86335 D96 3.12630 -0.00030 -0.01835 -0.00708 -0.02549 3.10081 D97 -1.14685 -0.00016 -0.02180 -0.00373 -0.02559 -1.17244 D98 3.06838 0.00011 -0.01841 -0.00157 -0.02000 3.04838 D99 -0.97763 -0.00015 -0.01382 -0.00591 -0.01971 -0.99734 D100 1.03241 -0.00001 -0.01727 -0.00257 -0.01982 1.01259 D101 -1.17851 0.00008 -0.02267 -0.00243 -0.02509 -1.20360 D102 1.05867 -0.00018 -0.01808 -0.00677 -0.02480 1.03387 D103 3.06870 -0.00004 -0.02153 -0.00342 -0.02491 3.04380 D104 -3.10075 0.00003 0.01015 0.00502 0.01488 -3.08587 D105 1.06676 0.00003 0.00824 0.00490 0.01295 1.07971 D106 -0.95615 0.00004 0.00948 0.00319 0.01248 -0.94367 D107 0.96729 -0.00004 0.00401 0.00619 0.01017 0.97746 D108 -1.14838 -0.00004 0.00210 0.00607 0.00824 -1.14014 D109 3.11190 -0.00002 0.00335 0.00436 0.00777 3.11967 D110 -1.06724 -0.00001 0.00999 0.00453 0.01445 -1.05278 D111 3.10027 -0.00001 0.00808 0.00441 0.01252 3.11280 D112 1.07736 0.00000 0.00933 0.00271 0.01206 1.08942 D113 -0.94183 0.00014 0.02072 -0.00381 0.01675 -0.92508 D114 1.11669 -0.00000 0.02201 -0.00543 0.01643 1.13313 D115 -3.06507 0.00008 0.01936 -0.00251 0.01660 -3.04847 D116 3.11986 -0.00003 0.01511 -0.00218 0.01297 3.13282 D117 -1.10481 -0.00017 0.01640 -0.00380 0.01265 -1.09216 D118 0.99662 -0.00009 0.01374 -0.00088 0.01282 1.00943 D119 1.09183 -0.00003 0.01934 -0.00638 0.01297 1.10480 D120 -3.13283 -0.00017 0.02063 -0.00799 0.01265 -3.12017 D121 -1.03140 -0.00009 0.01797 -0.00507 0.01282 -1.01858 D122 -3.12831 -0.00000 -0.00332 0.00223 -0.00105 -3.12937 D123 1.12546 0.00005 -0.00356 0.00335 -0.00018 1.12527 D124 -0.99431 0.00007 -0.00319 0.00420 0.00104 -0.99327 D125 1.02000 -0.00000 -0.00520 0.00404 -0.00116 1.01884 D126 -1.00942 0.00005 -0.00543 0.00516 -0.00029 -1.00971 D127 -3.12919 0.00008 -0.00506 0.00601 0.00093 -3.12826 D128 -1.00709 -0.00013 -0.00581 0.00163 -0.00419 -1.01128 D129 -3.03651 -0.00008 -0.00604 0.00275 -0.00332 -3.03983 D130 1.12691 -0.00005 -0.00567 0.00361 -0.00210 1.12481 D131 0.95386 0.00002 -0.00652 -0.00066 -0.00716 0.94669 D132 -1.15924 0.00004 -0.00755 0.00160 -0.00593 -1.16517 D133 3.08232 0.00004 -0.00657 0.00133 -0.00524 3.07707 D134 3.07744 0.00002 -0.00573 0.00055 -0.00517 3.07227 D135 0.96435 0.00004 -0.00675 0.00281 -0.00395 0.96040 D136 -1.07728 0.00004 -0.00578 0.00254 -0.00325 -1.08054 D137 -1.16385 0.00004 -0.00623 0.00090 -0.00532 -1.16917 D138 3.00624 0.00006 -0.00725 0.00315 -0.00409 3.00215 D139 0.96461 0.00006 -0.00628 0.00288 -0.00340 0.96121 D140 -0.94561 0.00002 0.00585 -0.00344 0.00243 -0.94318 D141 1.16180 0.00001 0.00609 -0.00294 0.00312 1.16492 D142 -3.07935 0.00005 0.00624 -0.00131 0.00491 -3.07443 D143 1.16805 -0.00000 0.00614 -0.00473 0.00144 1.16949 D144 -3.00772 -0.00001 0.00638 -0.00423 0.00213 -3.00559 D145 -0.96568 0.00002 0.00653 -0.00260 0.00392 -0.96177 D146 -3.08094 -0.00003 0.00538 -0.00499 0.00043 -3.08051 D147 -0.97352 -0.00005 0.00562 -0.00449 0.00112 -0.97241 D148 1.06851 -0.00001 0.00577 -0.00286 0.00291 1.07142 Item Value Threshold Converged? Maximum Force 0.002401 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.118660 0.001800 NO RMS Displacement 0.022567 0.001200 NO Predicted change in Energy=-1.779629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074363 -0.026138 -0.116474 2 6 0 -0.043438 -0.023852 1.420901 3 6 0 1.334395 0.071753 2.084516 4 6 0 2.161144 1.252303 1.551667 5 6 0 2.299609 1.306529 -0.000910 6 6 0 0.950311 1.075485 -0.629723 7 6 0 0.590876 1.766751 -1.877410 8 6 0 1.613510 2.493196 -2.708394 9 6 0 2.968546 2.799045 -2.018061 10 6 0 2.934773 2.658360 -0.475488 11 6 0 4.344427 2.927493 0.094223 12 1 0 4.340411 2.841696 1.185621 13 1 0 5.054742 2.178973 -0.282075 14 6 0 4.846778 4.325310 -0.306521 15 1 0 5.851632 4.480678 0.101250 16 1 0 4.202768 5.088888 0.151987 17 6 0 4.854200 4.505302 -1.829616 18 6 0 3.477662 4.195542 -2.429194 19 1 0 2.749787 4.949413 -2.093574 20 1 0 3.513253 4.261227 -3.524031 21 1 0 5.605297 3.837484 -2.274375 22 1 0 5.151640 5.526280 -2.092905 23 1 0 2.286025 3.451443 -0.078546 24 1 0 3.697554 2.067389 -2.391038 25 1 0 1.147098 3.404209 -3.100909 26 1 0 1.770756 1.855194 -3.590880 27 1 0 -0.243563 1.331566 -2.426093 28 35 0 -0.352936 2.969460 -0.483549 29 6 0 3.156477 0.084938 -0.497871 30 1 0 2.806538 -0.859058 -0.078289 31 1 0 3.172482 -0.010320 -1.587701 32 1 0 4.184268 0.239851 -0.161320 33 1 0 1.703880 2.195834 1.876680 34 1 0 3.162884 1.221352 1.988575 35 1 0 1.879130 -0.870172 1.946559 36 1 0 1.211454 0.190615 3.166538 37 1 0 -0.667768 0.829514 1.712604 38 1 0 -0.569506 -0.929288 1.737566 39 1 0 0.560601 -0.959869 -0.443031 40 1 0 -0.905313 -0.001286 -0.603563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541884 0.000000 3 C 2.538035 1.532302 0.000000 4 C 2.961716 2.550657 1.536600 0.000000 5 C 2.596358 3.046527 2.608700 1.559683 0.000000 6 C 1.498093 2.530047 2.919263 2.501169 1.506450 7 C 2.565567 3.806241 4.372951 3.806438 2.579307 8 C 3.928622 5.111955 5.377107 4.470776 3.034696 9 C 4.469227 5.372826 5.190348 3.973320 2.596917 10 C 3.939209 4.433993 3.975597 2.585509 1.567196 11 C 5.196323 5.451960 4.601827 3.114022 2.611102 12 H 5.302744 5.242600 4.185299 2.722015 2.815931 13 H 5.449231 5.808959 4.886933 3.548836 2.903613 14 C 6.461205 6.768560 6.012208 4.484291 3.961629 15 H 7.330459 7.535524 6.616449 5.113298 4.764717 16 H 6.578700 6.766130 6.093758 4.565821 4.236936 17 C 6.805560 7.420644 6.882283 5.409957 4.483553 18 C 5.895227 6.710042 6.478643 5.122805 3.953577 19 H 5.985226 6.699776 6.576575 5.225218 4.225222 20 H 6.466754 7.447436 7.331775 6.053473 4.755581 21 H 7.083456 7.776451 7.170863 5.760552 4.743622 22 H 7.779098 8.374940 7.859648 6.363400 5.506071 23 H 4.121463 4.444369 4.123923 2.740330 2.146361 24 H 4.762773 5.735781 5.440374 4.309274 2.871562 25 H 4.671712 5.797909 6.166764 5.225462 3.916445 26 H 4.299844 5.651554 5.964998 5.192463 3.669960 27 H 2.697921 4.083696 4.941931 4.648814 3.514237 28 Br 3.048104 3.561268 4.223595 3.662149 3.167692 29 C 3.107608 3.732690 3.160519 2.560085 1.572729 30 H 2.856570 3.326786 2.776930 2.744292 2.225474 31 H 3.429738 4.403864 4.107369 3.531665 2.239175 32 H 4.118748 4.521777 3.632330 2.837678 2.171514 33 H 3.400757 2.861443 2.165972 1.097713 2.161273 34 H 3.940359 3.486157 2.161980 1.093311 2.170380 35 H 2.868045 2.165373 1.096809 2.177239 2.950841 36 H 3.481110 2.160555 1.095451 2.153346 3.530166 37 H 2.151378 1.096864 2.172826 2.864854 3.459624 38 H 2.160489 1.094002 2.178829 3.500049 4.031501 39 H 1.102234 2.171459 2.837516 3.381459 2.890706 40 H 1.094366 2.200407 3.499628 3.952171 3.513559 6 7 8 9 10 6 C 0.000000 7 C 1.470974 0.000000 8 C 2.602040 1.504672 0.000000 9 C 2.995232 2.595906 1.551201 0.000000 10 C 2.543103 2.873013 2.599785 1.549344 0.000000 11 C 3.933707 4.395884 3.937154 2.524142 1.544061 12 H 4.231755 4.959504 4.766633 3.485314 2.183738 13 H 4.264375 4.758269 4.222302 2.783946 2.182083 14 C 5.084120 5.208322 4.424891 2.964222 2.542250 15 H 6.012704 6.241478 5.459474 3.953676 3.487339 16 H 5.224648 5.310443 4.650123 3.387594 2.812295 17 C 5.333267 5.067334 3.914446 2.550003 2.988153 18 C 4.400040 3.812745 2.539881 1.542217 2.544528 19 H 4.515339 3.851878 2.775271 2.162785 2.810933 20 H 5.009455 4.180199 2.720335 2.168554 3.492483 21 H 5.657068 5.439663 4.234365 2.845437 3.428998 22 H 6.292983 5.914479 4.700722 3.494183 3.969320 23 H 2.780846 2.991259 2.878648 2.157122 1.098826 24 H 3.410784 3.163170 2.150643 1.098128 2.144857 25 H 3.401241 2.118396 1.096154 2.203736 3.262654 26 H 3.170099 2.082287 1.100252 2.190734 3.421356 27 H 2.172063 1.089370 2.208574 3.554943 3.958164 28 Br 2.303684 2.068850 3.007270 3.662787 3.302406 29 C 2.421928 3.363618 3.614812 3.116516 2.583051 30 H 2.737173 3.878256 4.424746 4.143752 3.542096 31 H 2.652308 3.147475 3.154986 2.849444 2.900927 32 H 3.372857 4.264839 4.263091 3.387469 2.740278 33 H 2.846946 3.939046 4.595595 4.139113 2.694758 34 H 3.431070 4.675310 5.106825 4.310454 2.861578 35 H 3.359392 4.820342 5.749033 5.510734 4.408087 36 H 3.906762 5.320783 6.322844 6.063938 4.724822 37 H 2.857477 3.918009 5.245692 5.569532 4.594641 38 H 3.454420 4.656519 6.020425 6.365769 5.481679 39 H 2.080720 3.081041 4.261942 4.733746 4.327740 40 H 2.145568 2.643336 4.122769 4.984922 4.672942 11 12 13 14 15 11 C 0.000000 12 H 1.094773 0.000000 13 H 1.098376 1.761704 0.000000 14 C 1.538455 2.164256 2.156527 0.000000 15 H 2.164278 2.479095 2.465729 1.095513 0.000000 16 H 2.166802 2.477341 3.062984 1.099103 1.758194 17 C 2.539785 3.481841 2.801233 1.533712 2.173413 18 C 2.954126 3.955265 3.341235 2.529241 3.481405 19 H 3.378978 4.210187 4.033570 2.824966 3.828630 20 H 3.944801 4.987994 4.149970 3.483499 4.319588 21 H 2.833396 3.816164 2.650100 2.164666 2.473454 22 H 3.491248 4.314373 3.806962 2.174037 2.529346 23 H 2.131054 2.488054 3.053916 2.715340 3.715536 24 H 2.708273 3.715549 2.510406 3.280874 4.083567 25 H 4.545221 5.374757 4.971591 4.727014 5.791826 26 H 4.620994 5.512828 4.673071 5.133264 6.097421 27 H 5.472533 6.028083 5.778144 6.274285 7.311345 28 Br 4.732948 4.982967 5.468862 5.376495 6.412678 29 C 3.137183 3.440285 2.834601 4.568861 5.190890 30 H 4.090578 4.200692 3.784915 5.576051 6.149603 31 H 3.582327 4.146006 3.168685 4.821035 5.495404 32 H 2.704509 2.933978 2.128967 4.141374 4.564390 33 H 3.268787 2.801071 3.986074 4.379366 5.057323 34 H 2.809898 2.157966 3.106769 4.211593 4.627587 35 H 4.891942 4.518284 4.934430 6.393460 6.915022 36 H 5.171570 4.554408 5.533295 6.509487 7.023665 37 H 5.669459 5.422955 6.208615 6.834301 7.643954 38 H 6.459263 6.215485 6.735904 7.818262 8.554313 39 H 5.451382 5.602800 5.484117 6.806105 7.608601 40 H 6.051811 6.229073 6.354458 7.203764 8.138862 16 17 18 19 20 16 H 0.000000 17 C 2.166030 0.000000 18 C 2.826011 1.533069 0.000000 19 H 2.678273 2.166902 1.100348 0.000000 20 H 3.830608 2.174569 1.097383 1.761445 0.000000 21 H 3.069255 1.099062 2.163101 3.069693 2.473428 22 H 2.476127 1.095531 2.164753 2.470156 2.516504 23 H 2.531457 3.282132 2.738472 2.553297 3.746092 24 H 3.981416 2.756165 2.139823 3.048411 2.475998 25 H 4.770387 4.070773 2.551262 2.443561 2.551902 26 H 5.511852 4.430886 3.120941 3.574160 2.971491 27 H 6.366617 6.034531 4.695730 4.707391 4.888972 28 Br 5.064615 5.593298 4.467919 4.017373 5.085334 29 C 5.153305 4.918885 4.553047 5.135638 5.169751 30 H 6.113963 6.003035 5.614815 6.148409 6.212077 31 H 5.485428 4.824680 4.300060 5.003352 4.702298 32 H 4.859183 4.628832 4.614112 5.288791 5.284841 33 H 4.193897 5.384681 5.068105 4.943585 6.058660 34 H 4.405933 5.312575 5.334938 5.543737 6.304952 35 H 6.643055 7.211536 6.882149 7.137806 7.676520 36 H 6.482944 7.539740 7.244816 7.258195 8.162835 37 H 6.655818 7.520031 6.757901 6.568123 7.528608 38 H 7.842647 8.466177 7.746312 7.762375 8.443624 39 H 7.085682 7.087010 6.247588 6.514326 6.743186 40 H 7.250739 7.415156 6.336937 6.331612 6.798668 21 22 23 24 25 21 H 0.000000 22 H 1.758059 0.000000 23 H 3.998533 4.071159 0.000000 24 H 2.605059 3.763931 3.042308 0.000000 25 H 4.554825 4.642802 3.230180 2.965777 0.000000 26 H 4.512911 5.210679 3.892300 2.279736 1.740250 27 H 6.364888 6.842137 4.050144 4.009372 2.585568 28 Br 6.281805 6.279149 2.713015 4.567134 3.047898 29 C 4.820196 6.011074 3.502410 2.794093 4.672363 30 H 5.891804 7.094415 4.341815 3.834946 5.483195 31 H 4.603879 5.901376 3.879067 2.288651 4.248645 32 H 4.407639 5.710793 3.731555 2.923769 5.280033 33 H 5.928519 6.223867 2.395487 4.712181 5.152336 34 H 5.566172 6.256678 3.164676 4.492511 5.893310 35 H 7.339117 8.242644 4.789882 5.545329 6.654557 36 H 7.887271 8.464994 4.724222 6.370998 7.043594 37 H 8.018431 8.390888 4.336775 6.117862 5.752626 38 H 8.771886 9.438134 5.535623 6.650808 6.718391 39 H 7.198429 8.116024 4.750749 4.774882 5.143294 40 H 7.740531 8.334195 4.730922 5.353584 4.695373 26 27 28 29 30 26 H 0.000000 27 H 2.385036 0.000000 28 Br 3.925196 2.543253 0.000000 29 C 3.823707 4.102730 4.542758 0.000000 30 H 4.558323 4.428785 4.980368 1.090704 0.000000 31 H 3.075338 3.764694 4.746242 1.094103 1.769915 32 H 4.494025 5.091829 5.304792 1.092529 1.764267 33 H 5.478569 4.801390 3.224852 3.493481 3.790795 34 H 5.785334 5.577214 4.639856 2.733841 2.954152 35 H 6.172730 5.336062 5.062639 2.918747 2.227155 36 H 6.981858 5.890362 4.846899 4.149960 3.764971 37 H 5.926665 4.190563 3.082462 4.479446 4.257860 38 H 6.451551 4.749080 4.492270 4.461926 3.834050 39 H 4.392950 3.135266 4.034330 2.798785 2.277594 40 H 4.419494 2.352876 3.024046 4.064079 3.845715 31 32 33 34 35 31 H 0.000000 32 H 1.766596 0.000000 33 H 4.361862 3.759207 0.000000 34 H 3.782441 2.574610 1.758075 0.000000 35 H 3.860454 3.314961 3.071805 2.454438 0.000000 36 H 5.146726 4.462587 2.434568 2.501619 1.749116 37 H 5.132724 5.234649 2.741981 3.860517 3.070888 38 H 5.089635 5.250812 3.867043 4.314974 2.458249 39 H 3.005634 3.827487 4.080025 4.176399 2.730697 40 H 4.194881 5.114447 4.217443 4.976369 3.874429 36 37 38 39 40 36 H 0.000000 37 H 2.460405 0.000000 38 H 2.543219 1.761721 0.000000 39 H 3.843984 3.059010 2.456234 0.000000 40 H 4.327954 2.472101 2.540637 1.758851 0.000000 Stoichiometry C15H24Br(1+) Framework group C1[X(C15H24Br)] Deg. of freedom 114 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 -2.625359 0.285551 0.973075 2 6 0 -3.264417 1.081512 -0.182545 3 6 0 -2.405113 2.290302 -0.567733 4 6 0 -0.944510 1.905313 -0.849802 5 6 0 -0.253571 1.084670 0.282345 6 6 0 -1.177421 -0.015941 0.734616 7 6 0 -0.626674 -1.312195 1.159076 8 6 0 0.842189 -1.505777 1.421764 9 6 0 1.789060 -0.405335 0.875240 10 6 0 1.134057 0.521418 -0.179542 11 6 0 2.145599 1.607374 -0.605697 12 1 0 1.704730 2.268670 -1.358591 13 1 0 2.411821 2.236142 0.254656 14 6 0 3.431058 0.977213 -1.169024 15 1 0 4.131672 1.771165 -1.449964 16 1 0 3.193862 0.429731 -2.092079 17 6 0 4.080487 0.024289 -0.157862 18 6 0 3.082655 -1.036379 0.321319 19 1 0 2.820603 -1.702242 -0.514576 20 1 0 3.537760 -1.669001 1.093923 21 1 0 4.446102 0.598489 0.705016 22 1 0 4.956153 -0.463753 -0.599691 23 1 0 0.931390 -0.079324 -1.077014 24 1 0 2.077449 0.228543 1.724308 25 1 0 1.124931 -2.498987 1.054144 26 1 0 0.930464 -1.575466 2.516252 27 1 0 -1.299829 -1.932103 1.750094 28 35 0 -1.187462 -1.748175 -0.784009 29 6 0 -0.090431 1.983826 1.562337 30 1 0 -1.020028 2.487093 1.831049 31 1 0 0.260426 1.424893 2.435008 32 1 0 0.652858 2.752271 1.337318 33 1 0 -0.894273 1.308338 -1.769624 34 1 0 -0.358109 2.810337 -1.029789 35 1 0 -2.455165 3.048580 0.223152 36 1 0 -2.821434 2.764145 -1.463368 37 1 0 -3.378037 0.405438 -1.038772 38 1 0 -4.269739 1.393685 0.115307 39 1 0 -2.647732 0.895114 1.891146 40 1 0 -3.180360 -0.630674 1.197001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6048956 0.3606835 0.2841320 Standard basis: 6-31G(d) (6D, 7F) There are 303 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 599 primitive gaussians, 303 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1664.0019595602 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 303 RedAO= T EigKep= 7.19D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556291/Gau-32474.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999992 0.003184 0.001495 -0.001652 Ang= 0.45 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -3157.51273822 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0069 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 -0.000121613 -0.000132580 -0.000204426 2 6 0.000421667 -0.000100136 -0.000018399 3 6 -0.000252067 0.000250500 0.000197591 4 6 -0.000128472 -0.000308761 -0.000088635 5 6 0.000011143 -0.000328382 -0.000185784 6 6 0.001302358 0.000830657 0.000475086 7 6 -0.000709514 -0.000853132 0.001130536 8 6 0.000234603 -0.000330309 -0.000465663 9 6 0.000204663 0.000299267 -0.000270496 10 6 0.000013939 0.000011748 0.000122727 11 6 0.000138922 0.000254809 -0.000035064 12 1 0.000076712 0.000200728 -0.000020638 13 1 -0.000023005 0.000091070 0.000073758 14 6 0.000062298 -0.000086590 -0.000133577 15 1 0.000041491 0.000044107 -0.000022374 16 1 -0.000078740 -0.000033679 0.000054113 17 6 0.000018046 0.000028394 0.000180667 18 6 -0.000181299 -0.000066953 -0.000000886 19 1 0.000017019 0.000016052 -0.000023122 20 1 0.000052881 0.000050790 -0.000039359 21 1 -0.000022016 -0.000078967 -0.000059223 22 1 0.000092288 0.000015992 0.000058009 23 1 -0.000030489 -0.000059541 -0.000122548 24 1 -0.000021745 -0.000003481 0.000008851 25 1 0.000033562 0.000176260 0.000252385 26 1 0.000033085 0.000145348 0.000060549 27 1 0.000130359 -0.000015198 -0.000271881 28 35 -0.000532122 0.000361625 -0.000267916 29 6 -0.000167280 -0.000176118 -0.000379856 30 1 -0.000181055 -0.000097892 -0.000002977 31 1 -0.000040323 -0.000015266 0.000019575 32 1 -0.000085148 -0.000034735 0.000069070 33 1 -0.000104553 0.000064153 0.000079842 34 1 -0.000052482 0.000015047 -0.000067313 35 1 0.000031084 -0.000068067 -0.000029545 36 1 0.000032603 -0.000122836 0.000041896 37 1 -0.000003786 0.000098966 -0.000035526 38 1 -0.000127907 0.000038243 -0.000022633 39 1 0.000033267 -0.000096111 -0.000108122 40 1 -0.000118375 0.000014984 0.000051313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302358 RMS 0.000255031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619789 RMS 0.000130693 Search for a local minimum. Step number 9 out of a maximum of 240 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 7 8 9 DE= -1.85D-04 DEPred=-1.78D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 2.2660D+00 7.8277D-01 Trust test= 1.04D+00 RLast= 2.61D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00210 0.00284 0.00469 0.00478 0.00537 Eigenvalues --- 0.00581 0.00665 0.00914 0.01364 0.01603 Eigenvalues --- 0.01841 0.01988 0.02288 0.02555 0.03028 Eigenvalues --- 0.03171 0.03337 0.03603 0.03761 0.03923 Eigenvalues --- 0.04108 0.04167 0.04221 0.04552 0.04677 Eigenvalues --- 0.04731 0.04782 0.04817 0.04870 0.04916 Eigenvalues --- 0.04996 0.05147 0.05262 0.05372 0.05556 Eigenvalues --- 0.05678 0.05727 0.05749 0.05921 0.06764 Eigenvalues --- 0.06933 0.08016 0.08080 0.08097 0.08129 Eigenvalues --- 0.08153 0.08215 0.08286 0.08356 0.08543 Eigenvalues --- 0.08599 0.08727 0.09072 0.09975 0.10412 Eigenvalues --- 0.11119 0.12063 0.12151 0.12315 0.13390 Eigenvalues --- 0.13844 0.14435 0.15358 0.15536 0.15989 Eigenvalues --- 0.16037 0.16123 0.16901 0.17467 0.19085 Eigenvalues --- 0.20090 0.20516 0.21836 0.24488 0.26176 Eigenvalues --- 0.26900 0.27169 0.27187 0.27392 0.27664 Eigenvalues --- 0.28151 0.28211 0.28662 0.28703 0.28827 Eigenvalues --- 0.29043 0.29553 0.29992 0.31259 0.31834 Eigenvalues --- 0.31868 0.31879 0.31895 0.31907 0.31939 Eigenvalues --- 0.31953 0.31961 0.31983 0.32000 0.32015 Eigenvalues --- 0.32058 0.32096 0.32102 0.32118 0.32154 Eigenvalues --- 0.32167 0.32190 0.32200 0.32332 0.32393 Eigenvalues --- 0.32974 0.33242 0.35504 0.37551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-6.44451755D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91348 0.45270 -0.44335 -0.02595 0.10312 Iteration 1 RMS(Cart)= 0.00605002 RMS(Int)= 0.00008095 Iteration 2 RMS(Cart)= 0.00002427 RMS(Int)= 0.00007846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91374 -0.00002 0.00031 -0.00016 0.00017 2.91391 R2 2.83099 0.00011 0.00014 -0.00083 -0.00076 2.83023 R3 2.08292 0.00013 -0.00000 0.00034 0.00034 2.08326 R4 2.06805 0.00008 -0.00034 0.00048 0.00013 2.06819 R5 2.89563 -0.00020 0.00004 -0.00098 -0.00091 2.89472 R6 2.07277 0.00007 0.00000 0.00012 0.00012 2.07290 R7 2.06736 0.00002 -0.00038 0.00037 -0.00001 2.06735 R8 2.90375 0.00000 -0.00007 -0.00023 -0.00022 2.90353 R9 2.07267 0.00008 -0.00025 0.00041 0.00016 2.07283 R10 2.07010 0.00002 -0.00015 0.00015 0.00001 2.07011 R11 2.94737 0.00010 0.00117 -0.00030 0.00085 2.94823 R12 2.07438 0.00012 -0.00034 0.00061 0.00027 2.07465 R13 2.06606 -0.00008 -0.00037 0.00017 -0.00020 2.06586 R14 2.84678 -0.00062 0.00113 -0.00347 -0.00237 2.84441 R15 2.96157 0.00059 0.00110 -0.00014 0.00094 2.96251 R16 2.97203 0.00009 -0.00051 0.00116 0.00065 2.97268 R17 2.77974 -0.00061 0.00806 -0.00772 0.00037 2.78011 R18 4.35333 0.00049 0.00247 0.00789 0.01066 4.36399 R19 2.84342 0.00049 0.00043 0.00191 0.00235 2.84576 R20 2.05861 0.00004 0.00021 -0.00006 0.00015 2.05876 R21 3.90956 -0.00002 -0.00402 0.00012 -0.00426 3.90530 R22 2.93134 0.00004 0.00154 -0.00097 0.00057 2.93192 R23 2.07143 0.00004 -0.00043 0.00029 -0.00014 2.07130 R24 2.07918 -0.00013 -0.00048 0.00008 -0.00040 2.07878 R25 2.92783 0.00016 0.00073 0.00022 0.00096 2.92879 R26 2.91437 0.00003 0.00027 -0.00032 -0.00005 2.91431 R27 2.07516 -0.00001 -0.00042 0.00024 -0.00018 2.07498 R28 2.91785 0.00031 0.00056 0.00029 0.00085 2.91871 R29 2.07648 -0.00007 -0.00031 0.00003 -0.00028 2.07620 R30 2.06882 -0.00004 -0.00059 0.00048 -0.00011 2.06871 R31 2.07563 -0.00010 -0.00003 -0.00014 -0.00017 2.07546 R32 2.90726 -0.00014 0.00032 -0.00049 -0.00018 2.90708 R33 2.07022 0.00004 -0.00023 0.00025 0.00002 2.07024 R34 2.07700 0.00005 -0.00021 0.00026 0.00005 2.07706 R35 2.89830 -0.00014 -0.00014 -0.00035 -0.00050 2.89780 R36 2.89708 0.00008 0.00005 0.00000 0.00005 2.89713 R37 2.07693 0.00006 -0.00015 0.00022 0.00007 2.07699 R38 2.07025 0.00003 -0.00030 0.00032 0.00002 2.07027 R39 2.07936 -0.00001 -0.00011 0.00003 -0.00008 2.07928 R40 2.07375 0.00004 -0.00031 0.00036 0.00004 2.07380 R41 2.06113 0.00014 -0.00019 0.00045 0.00027 2.06140 R42 2.06755 -0.00002 -0.00021 -0.00001 -0.00022 2.06733 R43 2.06458 -0.00006 -0.00010 0.00006 -0.00004 2.06454 A1 1.96620 -0.00009 -0.00041 0.00013 -0.00039 1.96581 A2 1.90748 0.00005 0.00038 0.00036 0.00081 1.90829 A3 1.95558 -0.00001 -0.00071 0.00002 -0.00066 1.95492 A4 1.83744 0.00005 0.00033 -0.00023 0.00008 1.83752 A5 1.93290 0.00002 0.00023 -0.00018 0.00020 1.93311 A6 1.85697 -0.00001 0.00020 -0.00011 0.00005 1.85702 A7 1.94251 0.00003 -0.00058 0.00008 -0.00045 1.94206 A8 1.88578 -0.00003 -0.00020 -0.00095 -0.00114 1.88464 A9 1.90088 -0.00005 -0.00060 0.00095 0.00033 1.90121 A10 1.92634 0.00001 0.00091 -0.00129 -0.00044 1.92589 A11 1.93764 0.00004 0.00009 0.00134 0.00146 1.93910 A12 1.86839 -0.00001 0.00039 -0.00018 0.00021 1.86860 A13 1.96227 -0.00010 -0.00013 -0.00145 -0.00159 1.96069 A14 1.91615 -0.00005 -0.00046 0.00016 -0.00029 1.91586 A15 1.91095 0.00010 0.00069 0.00031 0.00100 1.91195 A16 1.92726 0.00003 -0.00046 0.00045 0.00001 1.92726 A17 1.89604 0.00006 0.00037 0.00073 0.00108 1.89712 A18 1.84747 -0.00004 0.00002 -0.00011 -0.00009 1.84738 A19 2.00388 0.00010 -0.00038 0.00108 0.00065 2.00453 A20 1.91089 -0.00004 0.00109 -0.00178 -0.00067 1.91022 A21 1.90991 -0.00005 -0.00034 0.00086 0.00053 1.91044 A22 1.87741 -0.00003 -0.00019 -0.00002 -0.00019 1.87722 A23 1.89382 -0.00002 -0.00009 -0.00045 -0.00053 1.89329 A24 1.86260 0.00003 -0.00007 0.00026 0.00018 1.86278 A25 1.90780 -0.00005 0.00103 -0.00086 0.00008 1.90789 A26 1.94702 0.00003 0.00126 -0.00040 0.00088 1.94790 A27 1.91337 0.00005 -0.00158 0.00214 0.00057 1.91394 A28 1.94862 -0.00000 0.00024 -0.00074 -0.00040 1.94823 A29 1.81004 -0.00027 -0.00153 -0.00234 -0.00389 1.80615 A30 1.93210 0.00022 0.00037 0.00213 0.00244 1.93454 A31 2.08689 0.00009 -0.00027 0.00139 0.00126 2.08815 A32 2.08666 -0.00052 0.00049 -0.00273 -0.00181 2.08486 A33 1.82559 -0.00022 0.00331 -0.00359 -0.00030 1.82529 A34 2.09536 0.00041 -0.00252 0.00215 0.00027 2.09563 A35 1.93278 0.00033 0.00453 0.00050 0.00483 1.93761 A36 2.12851 -0.00027 -0.00085 -0.00078 -0.00149 2.12703 A37 2.01158 0.00032 -0.00071 0.00146 0.00045 2.01203 A38 2.02117 -0.00010 -0.00114 -0.00131 -0.00261 2.01856 A39 1.98392 -0.00011 0.00021 -0.00049 -0.00012 1.98380 A40 1.79480 -0.00003 0.00441 -0.00222 0.00215 1.79695 A41 2.02986 0.00015 0.00050 0.00023 0.00087 2.03072 A42 1.88580 -0.00009 0.00034 -0.00143 -0.00112 1.88468 A43 1.83396 0.00008 -0.00261 0.00363 0.00101 1.83497 A44 1.94677 -0.00011 -0.00003 -0.00199 -0.00211 1.94466 A45 1.92457 -0.00011 0.00074 -0.00062 0.00014 1.92470 A46 1.82919 0.00009 0.00096 0.00052 0.00149 1.83068 A47 1.98902 -0.00010 0.00101 -0.00186 -0.00081 1.98821 A48 1.92652 0.00005 0.00028 0.00032 0.00052 1.92704 A49 1.87275 -0.00000 -0.00009 0.00010 0.00006 1.87281 A50 1.93354 0.00005 -0.00001 0.00013 0.00012 1.93366 A51 1.86725 0.00000 -0.00125 0.00149 0.00022 1.86748 A52 1.86881 0.00001 -0.00005 -0.00003 -0.00008 1.86873 A53 1.96997 -0.00016 -0.00011 0.00014 0.00005 1.97002 A54 1.99174 0.00043 0.00115 0.00117 0.00224 1.99398 A55 1.84824 -0.00009 -0.00005 -0.00151 -0.00152 1.84672 A56 1.90883 -0.00016 -0.00065 0.00144 0.00082 1.90965 A57 1.88283 0.00005 -0.00079 -0.00068 -0.00148 1.88135 A58 1.85450 -0.00008 0.00038 -0.00086 -0.00048 1.85403 A59 1.92925 0.00005 0.00039 0.00020 0.00058 1.92983 A60 1.92326 0.00001 -0.00020 0.00036 0.00016 1.92342 A61 1.93945 0.00013 -0.00028 0.00046 0.00019 1.93965 A62 1.86555 0.00003 -0.00014 0.00027 0.00013 1.86568 A63 1.90931 -0.00013 0.00015 -0.00164 -0.00149 1.90782 A64 1.89523 -0.00010 0.00008 0.00034 0.00041 1.89564 A65 1.90859 0.00002 0.00053 -0.00023 0.00029 1.90889 A66 1.90840 -0.00004 -0.00019 -0.00066 -0.00086 1.90754 A67 1.94646 0.00000 -0.00005 0.00050 0.00047 1.94693 A68 1.85839 0.00001 -0.00003 0.00016 0.00013 1.85852 A69 1.92683 -0.00004 0.00010 -0.00018 -0.00010 1.92674 A70 1.91302 0.00005 -0.00036 0.00039 0.00003 1.91305 A71 1.93942 0.00004 -0.00008 0.00003 -0.00003 1.93939 A72 1.91120 0.00003 -0.00014 0.00030 0.00016 1.91136 A73 1.92767 -0.00008 0.00004 -0.00041 -0.00037 1.92730 A74 1.90984 -0.00006 0.00023 -0.00087 -0.00065 1.90919 A75 1.91568 0.00005 -0.00010 0.00085 0.00075 1.91644 A76 1.85821 0.00001 0.00005 0.00009 0.00014 1.85835 A77 1.95532 -0.00000 -0.00017 -0.00079 -0.00094 1.95437 A78 1.89727 0.00002 -0.00007 0.00072 0.00064 1.89791 A79 1.90803 0.00004 -0.00004 0.00032 0.00027 1.90830 A80 1.91371 -0.00002 0.00047 0.00005 0.00051 1.91423 A81 1.92727 -0.00003 0.00000 -0.00047 -0.00047 1.92680 A82 1.85954 -0.00001 -0.00020 0.00026 0.00006 1.85960 A83 1.95616 -0.00013 -0.00022 -0.00041 -0.00063 1.95554 A84 1.97181 0.00001 0.00062 -0.00029 0.00033 1.97214 A85 1.88081 0.00001 -0.00056 -0.00024 -0.00080 1.88000 A86 1.88865 0.00001 0.00010 -0.00027 -0.00017 1.88848 A87 1.88183 0.00006 -0.00000 0.00045 0.00044 1.88227 A88 1.88118 0.00005 0.00004 0.00086 0.00090 1.88209 D1 -0.85663 -0.00007 -0.00289 0.00067 -0.00215 -0.85877 D2 1.26099 -0.00005 -0.00225 -0.00150 -0.00372 1.25726 D3 -2.99844 -0.00010 -0.00221 -0.00172 -0.00392 -3.00236 D4 1.17937 -0.00002 -0.00249 0.00069 -0.00176 1.17761 D5 -2.98620 -0.00001 -0.00185 -0.00148 -0.00334 -2.98954 D6 -0.96245 -0.00006 -0.00181 -0.00170 -0.00353 -0.96598 D7 -3.05005 -0.00002 -0.00246 0.00080 -0.00158 -3.05163 D8 -0.93244 -0.00000 -0.00182 -0.00138 -0.00316 -0.93560 D9 1.09132 -0.00005 -0.00179 -0.00160 -0.00335 1.08797 D10 0.83608 0.00013 0.00008 -0.00130 -0.00122 0.83486 D11 -2.48605 0.00006 -0.00693 0.00399 -0.00289 -2.48894 D12 -1.33942 -0.00019 -0.00870 0.00017 -0.00840 -1.34782 D13 -1.24120 0.00008 -0.00036 -0.00166 -0.00204 -1.24324 D14 1.71985 0.00001 -0.00737 0.00363 -0.00371 1.71614 D15 2.86649 -0.00023 -0.00913 -0.00019 -0.00922 2.85726 D16 3.04173 0.00006 -0.00088 -0.00132 -0.00225 3.03948 D17 -0.28041 -0.00001 -0.00789 0.00397 -0.00391 -0.28432 D18 0.86623 -0.00026 -0.00965 0.00015 -0.00943 0.85680 D19 0.91625 -0.00003 0.00297 0.00014 0.00312 0.91937 D20 -1.23657 0.00003 0.00398 0.00046 0.00444 -1.23213 D21 3.02548 0.00006 0.00383 0.00032 0.00414 3.02962 D22 -1.17751 -0.00001 0.00298 0.00214 0.00515 -1.17236 D23 2.95285 0.00004 0.00400 0.00246 0.00646 2.95932 D24 0.93172 0.00007 0.00384 0.00232 0.00617 0.93789 D25 3.03679 -0.00004 0.00187 0.00234 0.00424 3.04103 D26 0.88396 0.00002 0.00289 0.00266 0.00556 0.88952 D27 -1.13717 0.00004 0.00273 0.00252 0.00526 -1.13191 D28 -0.91857 0.00011 -0.00002 -0.00111 -0.00114 -0.91971 D29 1.19479 0.00012 0.00030 -0.00173 -0.00144 1.19335 D30 -3.05262 0.00010 0.00063 -0.00194 -0.00131 -3.05393 D31 1.22803 0.00000 -0.00104 -0.00160 -0.00264 1.22539 D32 -2.94179 0.00001 -0.00072 -0.00222 -0.00294 -2.94474 D33 -0.90602 -0.00000 -0.00039 -0.00243 -0.00281 -0.90883 D34 -3.03634 0.00000 -0.00106 -0.00106 -0.00212 -3.03847 D35 -0.92298 0.00001 -0.00074 -0.00169 -0.00243 -0.92541 D36 1.11280 -0.00000 -0.00041 -0.00190 -0.00229 1.11050 D37 0.80495 -0.00005 -0.00221 0.00035 -0.00193 0.80302 D38 2.96856 -0.00006 -0.00034 -0.00149 -0.00177 2.96679 D39 -1.16815 0.00027 -0.00012 0.00245 0.00234 -1.16580 D40 -1.32665 -0.00005 -0.00323 0.00194 -0.00135 -1.32800 D41 0.83696 -0.00006 -0.00135 0.00010 -0.00119 0.83577 D42 2.98344 0.00027 -0.00114 0.00404 0.00292 2.98636 D43 2.94767 -0.00006 -0.00299 0.00187 -0.00119 2.94647 D44 -1.17191 -0.00007 -0.00112 0.00003 -0.00103 -1.17294 D45 0.97457 0.00026 -0.00090 0.00398 0.00308 0.97765 D46 -0.78319 -0.00004 0.00213 0.00127 0.00338 -0.77981 D47 2.53986 0.00013 0.00853 -0.00354 0.00528 2.54514 D48 1.33999 0.00003 0.01066 -0.00220 0.00835 1.34834 D49 -2.94585 -0.00004 -0.00034 0.00290 0.00247 -2.94338 D50 0.37720 0.00013 0.00607 -0.00190 0.00436 0.38156 D51 -0.82267 0.00003 0.00819 -0.00056 0.00744 -0.81523 D52 1.25642 -0.00014 -0.00000 0.00213 0.00208 1.25850 D53 -1.70372 0.00003 0.00641 -0.00267 0.00397 -1.69975 D54 -2.90358 -0.00008 0.00853 -0.00133 0.00704 -2.89654 D55 -3.05054 0.00004 -0.00581 0.00174 -0.00409 -3.05463 D56 1.03918 0.00004 -0.00580 -0.00135 -0.00715 1.03203 D57 -0.99434 -0.00005 -0.00686 0.00004 -0.00681 -1.00114 D58 -0.91014 -0.00000 -0.00342 -0.00021 -0.00362 -0.91377 D59 -3.10360 -0.00000 -0.00341 -0.00330 -0.00669 -3.11030 D60 1.14606 -0.00009 -0.00448 -0.00191 -0.00635 1.13971 D61 1.09689 -0.00020 -0.00493 -0.00224 -0.00717 1.08972 D62 -1.09657 -0.00020 -0.00492 -0.00533 -0.01024 -1.10681 D63 -3.13009 -0.00029 -0.00598 -0.00393 -0.00989 -3.13998 D64 0.86253 -0.00007 0.00926 0.00097 0.01020 0.87274 D65 3.00176 -0.00015 0.00970 0.00008 0.00975 3.01151 D66 -1.20521 -0.00007 0.00976 0.00081 0.01054 -1.19467 D67 -1.17317 0.00011 0.00960 0.00222 0.01187 -1.16130 D68 0.96606 0.00003 0.01004 0.00133 0.01142 0.97748 D69 3.04227 0.00011 0.01010 0.00206 0.01221 3.05448 D70 3.01781 0.00015 0.01001 0.00338 0.01337 3.03119 D71 -1.12614 0.00007 0.01045 0.00250 0.01292 -1.11322 D72 0.95007 0.00015 0.01051 0.00322 0.01371 0.96378 D73 -2.74424 -0.00001 0.00312 -0.00187 0.00116 -2.74308 D74 -0.13518 -0.00014 -0.00332 -0.00349 -0.00685 -0.14203 D75 0.21592 -0.00012 -0.00353 0.00336 -0.00041 0.21551 D76 2.82498 -0.00025 -0.00998 0.00174 -0.00842 2.81656 D77 -0.27139 -0.00004 -0.00243 -0.00290 -0.00537 -0.27676 D78 -2.47553 0.00006 -0.00308 0.00083 -0.00222 -2.47775 D79 1.86201 -0.00003 -0.00313 -0.00081 -0.00389 1.85812 D80 -2.87774 -0.00003 0.00401 -0.00205 0.00181 -2.87593 D81 1.20130 0.00007 0.00337 0.00168 0.00496 1.20626 D82 -0.74434 -0.00002 0.00332 0.00003 0.00329 -0.74105 D83 1.33246 0.00017 -0.00124 0.00233 0.00100 1.33346 D84 -0.87169 0.00027 -0.00188 0.00606 0.00415 -0.86754 D85 -2.81733 0.00018 -0.00193 0.00441 0.00248 -2.81485 D86 -0.27476 0.00011 0.00533 0.00123 0.00659 -0.26818 D87 -2.46351 0.00009 0.00436 0.00224 0.00664 -2.45688 D88 1.78904 0.00005 0.00432 0.00205 0.00642 1.79546 D89 1.89850 0.00001 0.00621 -0.00229 0.00390 1.90240 D90 -0.29025 -0.00001 0.00524 -0.00128 0.00395 -0.28630 D91 -2.32088 -0.00005 0.00520 -0.00147 0.00374 -2.31715 D92 -2.35980 -0.00001 0.00781 -0.00324 0.00454 -2.35526 D93 1.73463 -0.00003 0.00684 -0.00223 0.00459 1.73922 D94 -0.29600 -0.00007 0.00680 -0.00242 0.00438 -0.29162 D95 0.86335 -0.00023 -0.00263 -0.00012 -0.00263 0.86072 D96 3.10081 0.00008 -0.00170 0.00272 0.00108 3.10189 D97 -1.17244 -0.00006 -0.00202 0.00209 0.00014 -1.17230 D98 3.04838 -0.00020 -0.00149 -0.00103 -0.00247 3.04591 D99 -0.99734 0.00011 -0.00056 0.00181 0.00123 -0.99610 D100 1.01259 -0.00004 -0.00088 0.00118 0.00030 1.01289 D101 -1.20360 -0.00017 -0.00229 -0.00015 -0.00237 -1.20597 D102 1.03387 0.00014 -0.00136 0.00269 0.00133 1.03520 D103 3.04380 -0.00000 -0.00168 0.00206 0.00040 3.04420 D104 -3.08587 -0.00004 0.00191 -0.00157 0.00033 -3.08554 D105 1.07971 -0.00003 0.00147 -0.00161 -0.00014 1.07957 D106 -0.94367 -0.00006 0.00177 -0.00249 -0.00072 -0.94438 D107 0.97746 0.00001 0.00039 0.00053 0.00092 0.97838 D108 -1.14014 0.00003 -0.00004 0.00049 0.00044 -1.13970 D109 3.11967 0.00000 0.00025 -0.00039 -0.00013 3.11953 D110 -1.05278 -0.00001 0.00192 -0.00130 0.00063 -1.05215 D111 3.11280 -0.00000 0.00149 -0.00134 0.00016 3.11296 D112 1.08942 -0.00003 0.00179 -0.00222 -0.00042 1.08900 D113 -0.92508 -0.00013 0.00113 -0.00291 -0.00179 -0.92687 D114 1.13313 -0.00006 0.00107 -0.00223 -0.00117 1.13196 D115 -3.04847 -0.00010 0.00085 -0.00127 -0.00042 -3.04889 D116 3.13282 -0.00012 0.00091 -0.00522 -0.00431 3.12851 D117 -1.09216 -0.00004 0.00086 -0.00454 -0.00369 -1.09585 D118 1.00943 -0.00008 0.00064 -0.00358 -0.00294 1.00649 D119 1.10480 -0.00005 0.00194 -0.00468 -0.00273 1.10208 D120 -3.12017 0.00002 0.00189 -0.00400 -0.00211 -3.12228 D121 -1.01858 -0.00001 0.00167 -0.00305 -0.00136 -1.01995 D122 -3.12937 0.00002 -0.00125 0.00251 0.00126 -3.12811 D123 1.12527 0.00002 -0.00140 0.00282 0.00142 1.12669 D124 -0.99327 -0.00002 -0.00079 0.00245 0.00165 -0.99162 D125 1.01884 -0.00004 -0.00165 0.00307 0.00141 1.02025 D126 -1.00971 -0.00004 -0.00181 0.00338 0.00157 -1.00814 D127 -3.12826 -0.00008 -0.00119 0.00301 0.00181 -3.12645 D128 -1.01128 0.00005 -0.00161 0.00346 0.00184 -1.00944 D129 -3.03983 0.00004 -0.00177 0.00377 0.00201 -3.03782 D130 1.12481 0.00001 -0.00115 0.00340 0.00224 1.12706 D131 0.94669 -0.00000 0.00045 0.00094 0.00138 0.94808 D132 -1.16517 0.00003 0.00030 0.00181 0.00211 -1.16307 D133 3.07707 0.00004 0.00030 0.00176 0.00206 3.07913 D134 3.07227 -0.00000 0.00116 0.00086 0.00202 3.07429 D135 0.96040 0.00003 0.00101 0.00173 0.00274 0.96314 D136 -1.08054 0.00004 0.00101 0.00168 0.00269 -1.07785 D137 -1.16917 0.00002 0.00096 0.00117 0.00213 -1.16703 D138 3.00215 0.00005 0.00081 0.00205 0.00285 3.00500 D139 0.96121 0.00006 0.00081 0.00200 0.00281 0.96402 D140 -0.94318 -0.00001 -0.00016 -0.00214 -0.00231 -0.94549 D141 1.16492 -0.00001 -0.00004 -0.00173 -0.00177 1.16315 D142 -3.07443 -0.00004 -0.00000 -0.00167 -0.00167 -3.07611 D143 1.16949 0.00001 -0.00023 -0.00233 -0.00256 1.16693 D144 -3.00559 0.00002 -0.00010 -0.00191 -0.00202 -3.00761 D145 -0.96177 -0.00002 -0.00007 -0.00185 -0.00192 -0.96368 D146 -3.08051 0.00002 -0.00009 -0.00224 -0.00234 -3.08285 D147 -0.97241 0.00003 0.00003 -0.00182 -0.00179 -0.97420 D148 1.07142 -0.00001 0.00007 -0.00176 -0.00169 1.06973 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.030212 0.001800 NO RMS Displacement 0.006049 0.001200 NO Predicted change in Energy=-3.014216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072879 -0.022301 -0.113043 2 6 0 -0.042048 -0.019881 1.424640 3 6 0 1.337380 0.068024 2.084881 4 6 0 2.165706 1.247379 1.552178 5 6 0 2.300933 1.305042 -0.001014 6 6 0 0.951336 1.076419 -0.627062 7 6 0 0.591875 1.765534 -1.876160 8 6 0 1.617568 2.487601 -2.709434 9 6 0 2.971561 2.798003 -2.018408 10 6 0 2.936215 2.657481 -0.475346 11 6 0 4.343932 2.932413 0.097598 12 1 0 4.337529 2.851085 1.189270 13 1 0 5.057379 2.184657 -0.274007 14 6 0 4.843465 4.330477 -0.305437 15 1 0 5.847281 4.489531 0.103497 16 1 0 4.196393 5.092836 0.150846 17 6 0 4.852658 4.507914 -1.828557 18 6 0 3.477149 4.195809 -2.429341 19 1 0 2.747343 4.948205 -2.094737 20 1 0 3.514133 4.261492 -3.524155 21 1 0 5.604435 3.839589 -2.271490 22 1 0 5.150150 5.528643 -2.092788 23 1 0 2.284245 3.449005 -0.080981 24 1 0 3.702966 2.068441 -2.390514 25 1 0 1.152231 3.397663 -3.105220 26 1 0 1.776571 1.846033 -3.588751 27 1 0 -0.239239 1.326644 -2.427090 28 35 0 -0.355552 2.975761 -0.494654 29 6 0 3.150826 0.080647 -0.504101 30 1 0 2.790550 -0.863869 -0.094182 31 1 0 3.171758 -0.005885 -1.594458 32 1 0 4.177673 0.224944 -0.160107 33 1 0 1.710919 2.191208 1.880268 34 1 0 3.168471 1.213636 1.986255 35 1 0 1.878238 -0.875391 1.941306 36 1 0 1.218730 0.182998 3.167805 37 1 0 -0.660020 0.838064 1.716688 38 1 0 -0.573981 -0.921557 1.742218 39 1 0 0.555093 -0.957631 -0.441585 40 1 0 -0.907984 0.006429 -0.597682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541974 0.000000 3 C 2.537319 1.531818 0.000000 4 C 2.960569 2.548802 1.536481 0.000000 5 C 2.595884 3.045894 2.609522 1.560134 0.000000 6 C 1.497694 2.529460 2.918994 2.500601 1.505197 7 C 2.564038 3.805896 4.373461 3.807746 2.578586 8 C 3.927711 5.111982 5.377575 4.472129 3.033310 9 C 4.470669 5.373722 5.192332 3.975288 2.597797 10 C 3.938424 4.432636 3.976973 2.587068 1.567694 11 C 5.197748 5.451045 4.603625 3.114451 2.613791 12 H 5.304677 5.241997 4.189086 2.724039 2.820416 13 H 5.453605 5.809436 4.887011 3.546155 2.906242 14 C 6.460819 6.766611 6.014545 4.486270 3.963634 15 H 7.331250 7.534216 6.619276 5.115097 4.767439 16 H 6.575532 6.762160 6.096161 4.568912 4.238303 17 C 6.805301 7.419055 6.883662 5.411115 4.484373 18 C 5.894636 6.708946 6.480387 5.124999 3.954338 19 H 5.982124 6.696910 6.578250 5.228232 4.225588 20 H 6.467518 7.447628 7.333806 6.055765 4.756572 21 H 7.083163 7.774295 7.170106 5.758893 4.742585 22 H 7.778885 8.373610 7.861838 6.365682 5.507482 23 H 4.115960 4.439786 4.125353 2.743795 2.145518 24 H 4.768187 5.739479 5.443053 4.310699 2.873705 25 H 4.670575 5.798753 6.169110 5.228977 3.915951 26 H 4.298113 5.650053 5.961904 5.190275 3.665989 27 H 2.696643 4.085075 4.942442 4.650227 3.512661 28 Br 3.052467 3.571532 4.239687 3.678799 3.176774 29 C 3.104397 3.731567 3.160945 2.561252 1.573073 30 H 2.845053 3.323063 2.780008 2.749237 2.225440 31 H 3.434808 4.409500 4.111926 3.533289 2.239627 32 H 4.112503 4.514134 3.623791 2.832897 2.171193 33 H 3.399425 2.858217 2.165481 1.097856 2.161627 34 H 3.939198 3.484883 2.162186 1.093207 2.170304 35 H 2.864862 2.164795 1.096892 2.177203 2.950520 36 H 3.481247 2.160866 1.095455 2.154047 3.531509 37 H 2.150648 1.096929 2.172127 2.859953 3.454825 38 H 2.160807 1.093997 2.179448 3.499470 4.032584 39 H 1.102412 2.172268 2.836718 3.381010 2.891668 40 H 1.094438 2.200074 3.498799 3.950876 3.512771 6 7 8 9 10 6 C 0.000000 7 C 1.471169 0.000000 8 C 2.602225 1.505913 0.000000 9 C 2.996832 2.597910 1.551503 0.000000 10 C 2.542148 2.872940 2.599777 1.549851 0.000000 11 C 3.934406 4.397188 3.938317 2.525658 1.544512 12 H 4.232588 4.960364 4.767620 3.486816 2.184515 13 H 4.267602 4.762697 4.225562 2.787429 2.182530 14 C 5.083405 5.207891 4.425133 2.964249 2.542713 15 H 6.012764 6.241674 5.459924 3.953924 3.487947 16 H 5.221795 5.307754 4.649601 3.387054 2.812671 17 C 5.332829 5.067267 3.914513 2.549189 2.987983 18 C 4.399834 3.812749 2.540564 1.542189 2.545027 19 H 4.513363 3.850094 2.776476 2.163208 2.811676 20 H 5.010566 4.181542 2.721657 2.168746 3.493148 21 H 5.656022 5.439095 4.232585 2.842706 3.426794 22 H 6.292909 5.914880 4.701843 3.494021 3.970038 23 H 2.775611 2.986781 2.877068 2.156346 1.098680 24 H 3.415456 3.167839 2.150881 1.098033 2.145401 25 H 3.401440 2.118592 1.096082 2.202433 3.262929 26 H 3.169372 2.083975 1.100041 2.190941 3.420016 27 H 2.172598 1.089448 2.208002 3.555440 3.957770 28 Br 2.309326 2.066598 3.006119 3.663755 3.307174 29 C 2.417528 3.357026 3.606633 3.115973 2.585916 30 H 2.726058 3.863079 4.409964 4.140618 3.544913 31 H 2.652831 3.142146 3.142635 2.842816 2.898519 32 H 3.369319 4.263357 4.262960 3.395383 2.749151 33 H 2.847179 3.942615 4.600210 4.142112 2.695863 34 H 3.429861 4.675649 5.106641 4.311186 2.863234 35 H 3.356371 4.816873 5.745176 5.510763 4.409161 36 H 3.907776 5.323434 6.325520 6.066916 4.727088 37 H 2.854198 3.916121 5.243943 5.566030 4.587831 38 H 3.454271 4.655356 6.020171 6.367755 5.481658 39 H 2.080569 3.078146 4.259297 4.736082 4.328962 40 H 2.145417 2.641691 4.122394 4.986203 4.671286 11 12 13 14 15 11 C 0.000000 12 H 1.094716 0.000000 13 H 1.098287 1.761672 0.000000 14 C 1.538361 2.163035 2.156684 0.000000 15 H 2.164419 2.478459 2.465542 1.095523 0.000000 16 H 2.166110 2.474609 3.062564 1.099131 1.758309 17 C 2.539898 3.481052 2.802866 1.533449 2.173119 18 C 2.955149 3.955108 3.344745 2.529017 3.481245 19 H 3.379179 4.208480 4.035904 2.824343 3.827823 20 H 3.946152 4.988347 4.154312 3.483107 4.319195 21 H 2.832740 3.815632 2.651039 2.164581 2.474260 22 H 3.491159 4.312954 3.807730 2.173541 2.527729 23 H 2.130978 2.487372 3.053867 2.716060 3.716443 24 H 2.710716 3.718878 2.515460 3.281020 4.084098 25 H 4.545487 5.374710 4.973663 4.725901 5.790642 26 H 4.621767 5.513448 4.676098 5.134048 6.098480 27 H 5.473390 6.028995 5.781532 6.273620 7.311187 28 Br 4.736854 4.987599 5.474883 5.375950 6.412832 29 C 3.149303 3.457036 2.848639 4.578815 5.203682 30 H 4.106279 4.223894 3.803204 5.589304 6.167785 31 H 3.587567 4.155772 3.177678 4.822885 5.500022 32 H 2.724783 2.956855 2.151124 4.161707 4.587350 33 H 3.264973 2.794995 3.979917 4.377970 5.054571 34 H 2.811215 2.164052 3.101554 4.215703 4.631662 35 H 4.896761 4.527725 4.937453 6.398553 6.921938 36 H 5.172266 4.556335 5.530635 6.511811 7.025645 37 H 5.661032 5.413494 6.202002 6.824536 7.634171 38 H 6.460939 6.217839 6.739878 7.818279 8.555577 39 H 5.456963 5.610064 5.492962 6.809754 7.614193 40 H 6.052059 6.229019 6.358852 7.201526 8.137780 16 17 18 19 20 16 H 0.000000 17 C 2.165839 0.000000 18 C 2.824772 1.533094 0.000000 19 H 2.676436 2.167270 1.100308 0.000000 20 H 3.829132 2.174264 1.097406 1.761471 0.000000 21 H 3.069352 1.099098 2.162673 3.069731 2.473163 22 H 2.476585 1.095540 2.165329 2.471921 2.516156 23 H 2.532239 3.282081 2.737797 2.552896 3.745426 24 H 3.981073 2.754744 2.139671 3.048564 2.475938 25 H 4.768910 4.068868 2.549332 2.443285 2.549567 26 H 5.511973 4.432404 3.123722 3.577422 2.976195 27 H 6.364337 6.033750 4.695067 4.705937 4.889242 28 Br 5.061509 5.590371 4.463309 4.009833 5.079906 29 C 5.161803 4.924542 4.554953 5.136736 5.170318 30 H 6.125257 6.009692 5.614689 6.146894 6.209478 31 H 5.485702 4.822304 4.294709 4.997342 4.695898 32 H 4.877849 4.645769 4.626870 5.300740 5.296303 33 H 4.193796 5.384518 5.070574 4.947310 6.061803 34 H 4.412884 5.314278 5.337240 5.547870 6.306626 35 H 6.648257 7.213808 6.883033 7.138576 7.676913 36 H 6.486526 7.541483 7.247837 7.262108 8.166108 37 H 6.643771 7.511737 6.751310 6.559753 7.523952 38 H 7.839761 8.466287 7.746031 7.759352 8.444606 39 H 7.086479 7.089777 6.248802 6.512893 6.745176 40 H 7.244756 7.413732 6.335241 6.326433 6.798892 21 22 23 24 25 21 H 0.000000 22 H 1.758185 0.000000 23 H 3.996817 4.072552 0.000000 24 H 2.601291 3.762444 3.041820 0.000000 25 H 4.551102 4.642139 3.229569 2.963762 0.000000 26 H 4.512426 5.213498 3.889949 2.279525 1.741021 27 H 6.362989 6.842081 4.046803 4.011556 2.585569 28 Br 6.278916 6.275667 2.713598 4.570457 3.044087 29 C 4.824262 6.016801 3.503688 2.795485 4.665061 30 H 5.897554 7.101152 4.342511 3.834591 5.469104 31 H 4.600431 5.898591 3.874862 2.284451 4.236157 32 H 4.422584 5.728019 3.739773 2.932328 5.281395 33 H 5.925683 6.225107 2.399427 4.714117 5.159725 34 H 5.563986 6.259787 3.170520 4.491379 5.895619 35 H 7.339157 8.245664 4.791126 5.546210 6.652330 36 H 7.886126 8.467929 4.728290 6.373478 7.049066 37 H 8.009876 8.382823 4.326352 6.117073 5.752095 38 H 8.772183 9.438117 5.531304 6.656714 6.718119 39 H 7.201230 8.118668 4.747466 4.781688 5.140049 40 H 7.739920 8.332538 4.723202 5.359758 4.693900 26 27 28 29 30 26 H 0.000000 27 H 2.383843 0.000000 28 Br 3.923731 2.543113 0.000000 29 C 3.810542 4.091814 4.547138 0.000000 30 H 4.536930 4.406862 4.980070 1.090845 0.000000 31 H 3.058325 3.755504 4.747810 1.093985 1.769826 32 H 4.488744 5.085477 5.313101 1.092506 1.764645 33 H 5.480294 4.806654 3.244392 3.494713 3.794411 34 H 5.780831 5.576996 4.656043 2.736028 2.964299 35 H 6.164253 5.330624 5.074947 2.917791 2.230618 36 H 6.980538 5.893763 4.867390 4.150465 3.769231 37 H 5.924581 4.193646 3.090709 4.475281 4.252325 38 H 6.450107 4.748641 4.498933 4.463693 3.833506 39 H 4.388301 3.129074 4.037779 2.796383 2.264232 40 H 4.420121 2.353067 3.022040 4.060568 3.832765 31 32 33 34 35 31 H 0.000000 32 H 1.767063 0.000000 33 H 4.362911 3.756888 0.000000 34 H 3.782691 2.569605 1.758221 0.000000 35 H 3.864047 3.303646 3.071767 2.455759 0.000000 36 H 5.150644 4.453324 2.435756 2.501952 1.749125 37 H 5.134050 5.225089 2.734796 3.856303 3.070690 38 H 5.099257 5.245143 3.863824 4.315618 2.460721 39 H 3.013614 3.821099 4.079476 4.175949 2.726838 40 H 4.199763 5.109123 4.215703 4.975095 3.871318 36 37 38 39 40 36 H 0.000000 37 H 2.462632 0.000000 38 H 2.542864 1.761909 0.000000 39 H 3.843064 3.059275 2.458680 0.000000 40 H 4.328161 2.471722 2.539261 1.759083 0.000000 Stoichiometry C15H24Br(1+) Framework group C1[X(C15H24Br)] Deg. of freedom 114 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 -2.627912 0.285714 0.964740 2 6 0 -3.264245 1.082845 -0.191697 3 6 0 -2.407028 2.295044 -0.568815 4 6 0 -0.945483 1.912438 -0.848592 5 6 0 -0.255457 1.088385 0.282257 6 6 0 -1.179013 -0.012424 0.730452 7 6 0 -0.628634 -1.307929 1.158341 8 6 0 0.840855 -1.497701 1.427345 9 6 0 1.789059 -0.399594 0.877589 10 6 0 1.133205 0.525598 -0.178777 11 6 0 2.145076 1.609521 -0.610918 12 1 0 1.705041 2.266611 -1.367889 13 1 0 2.411325 2.243024 0.245832 14 6 0 3.430180 0.976601 -1.171699 15 1 0 4.131423 1.768905 -1.455747 16 1 0 3.191891 0.426055 -2.092680 17 6 0 4.079193 0.026846 -0.157690 18 6 0 3.081439 -1.032983 0.323587 19 1 0 2.818568 -1.700348 -0.510799 20 1 0 3.537254 -1.664167 1.096982 21 1 0 4.443334 0.603298 0.704354 22 1 0 4.955744 -0.461267 -0.597703 23 1 0 0.929271 -0.078304 -1.073658 24 1 0 2.079018 0.235699 1.724940 25 1 0 1.125911 -2.491573 1.063533 26 1 0 0.926465 -1.562163 2.522153 27 1 0 -1.300670 -1.925198 1.753525 28 35 0 -1.181713 -1.758152 -0.781306 29 6 0 -0.098534 1.981621 1.567583 30 1 0 -1.033292 2.472665 1.841527 31 1 0 0.260538 1.421539 2.436018 32 1 0 0.635374 2.759493 1.344282 33 1 0 -0.893187 1.318321 -1.770317 34 1 0 -0.359139 2.818205 -1.024340 35 1 0 -2.459913 3.048697 0.226411 36 1 0 -2.822009 2.773603 -1.462567 37 1 0 -3.369567 0.408283 -1.050257 38 1 0 -4.272716 1.389409 0.101280 39 1 0 -2.654622 0.892734 1.884590 40 1 0 -3.182285 -0.632103 1.184006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6027527 0.3609160 0.2838448 Standard basis: 6-31G(d) (6D, 7F) There are 303 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 599 primitive gaussians, 303 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1663.2739632724 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 303 RedAO= T EigKep= 7.19D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556291/Gau-32474.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000766 0.000424 -0.000579 Ang= 0.12 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -3157.51276822 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0069 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 -0.000321755 -0.000109055 0.000060659 2 6 0.000182462 -0.000026103 -0.000123330 3 6 -0.000093099 0.000054307 0.000050151 4 6 0.000042115 -0.000116519 -0.000148935 5 6 -0.000276721 -0.000054129 0.000071626 6 6 0.000932898 0.000635514 -0.000333298 7 6 -0.000126860 -0.000707770 0.000670330 8 6 0.000061005 -0.000153636 -0.000130031 9 6 0.000055494 0.000065417 -0.000013054 10 6 0.000049206 0.000095606 0.000061707 11 6 -0.000006907 -0.000063899 -0.000057859 12 1 -0.000031229 0.000053548 0.000021245 13 1 -0.000007102 -0.000089229 0.000035390 14 6 -0.000017394 -0.000069115 -0.000136195 15 1 0.000021413 0.000002343 0.000014931 16 1 -0.000035909 0.000013741 0.000023381 17 6 0.000006046 0.000070855 0.000112061 18 6 -0.000059526 -0.000094678 -0.000005924 19 1 0.000008143 0.000014008 0.000004033 20 1 0.000001654 0.000009206 -0.000026565 21 1 0.000008339 -0.000038121 -0.000035987 22 1 0.000049746 0.000009905 0.000008567 23 1 -0.000078532 0.000011186 -0.000005301 24 1 0.000036717 -0.000016485 0.000000672 25 1 -0.000015148 0.000110006 0.000092977 26 1 -0.000018116 0.000119047 0.000022385 27 1 0.000065720 -0.000006094 -0.000083204 28 35 -0.000369984 0.000256949 -0.000047313 29 6 -0.000031570 -0.000136623 -0.000174187 30 1 0.000033354 0.000002674 0.000021845 31 1 -0.000030319 0.000041932 -0.000000012 32 1 0.000086469 0.000066566 0.000033495 33 1 -0.000030744 0.000035532 0.000014759 34 1 0.000028113 0.000035412 -0.000014184 35 1 0.000048310 -0.000047447 0.000020639 36 1 0.000024487 -0.000019535 0.000006370 37 1 -0.000045602 0.000038883 0.000028184 38 1 -0.000067814 0.000015599 -0.000006229 39 1 -0.000057535 -0.000019823 -0.000044304 40 1 -0.000019823 0.000010026 0.000010503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932898 RMS 0.000162309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000603113 RMS 0.000068718 Search for a local minimum. Step number 10 out of a maximum of 240 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 7 8 9 10 DE= -3.00D-05 DEPred=-3.01D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-02 DXNew= 2.2660D+00 1.7992D-01 Trust test= 9.95D-01 RLast= 6.00D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00259 0.00285 0.00447 0.00472 0.00529 Eigenvalues --- 0.00584 0.00660 0.00883 0.01240 0.01607 Eigenvalues --- 0.01685 0.01977 0.02292 0.02603 0.03070 Eigenvalues --- 0.03215 0.03344 0.03611 0.03765 0.03896 Eigenvalues --- 0.04090 0.04157 0.04218 0.04580 0.04648 Eigenvalues --- 0.04696 0.04781 0.04814 0.04881 0.04925 Eigenvalues --- 0.04984 0.05161 0.05279 0.05357 0.05555 Eigenvalues --- 0.05664 0.05735 0.05768 0.05946 0.06759 Eigenvalues --- 0.06933 0.08012 0.08082 0.08106 0.08153 Eigenvalues --- 0.08179 0.08214 0.08287 0.08347 0.08552 Eigenvalues --- 0.08635 0.08990 0.09062 0.09982 0.10441 Eigenvalues --- 0.11061 0.12041 0.12073 0.12196 0.13402 Eigenvalues --- 0.13800 0.14454 0.15349 0.15781 0.15968 Eigenvalues --- 0.16025 0.16326 0.16984 0.17527 0.18947 Eigenvalues --- 0.20153 0.20556 0.21775 0.24366 0.26139 Eigenvalues --- 0.26801 0.27178 0.27204 0.27634 0.27958 Eigenvalues --- 0.28151 0.28473 0.28686 0.28735 0.28989 Eigenvalues --- 0.29122 0.29602 0.30002 0.31246 0.31827 Eigenvalues --- 0.31868 0.31879 0.31895 0.31907 0.31938 Eigenvalues --- 0.31953 0.31961 0.31984 0.32001 0.32015 Eigenvalues --- 0.32043 0.32096 0.32101 0.32120 0.32159 Eigenvalues --- 0.32172 0.32194 0.32209 0.32374 0.32521 Eigenvalues --- 0.33107 0.33214 0.35766 0.37525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-1.79859045D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00781 0.16355 -0.30177 0.06078 0.04579 RFO-DIIS coefs: 0.02384 Iteration 1 RMS(Cart)= 0.00372299 RMS(Int)= 0.00005680 Iteration 2 RMS(Cart)= 0.00000880 RMS(Int)= 0.00005629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91391 -0.00007 0.00007 -0.00012 -0.00005 2.91386 R2 2.83023 0.00024 0.00027 0.00054 0.00079 2.83102 R3 2.08326 0.00000 -0.00031 0.00041 0.00010 2.08336 R4 2.06819 0.00001 -0.00001 0.00005 0.00004 2.06823 R5 2.89472 0.00002 -0.00051 0.00023 -0.00028 2.89444 R6 2.07290 0.00006 0.00008 0.00014 0.00022 2.07311 R7 2.06735 0.00002 -0.00004 0.00006 0.00002 2.06737 R8 2.90353 0.00004 -0.00025 0.00014 -0.00009 2.90344 R9 2.07283 0.00006 -0.00002 0.00027 0.00025 2.07308 R10 2.07011 0.00000 -0.00011 0.00009 -0.00002 2.07009 R11 2.94823 -0.00011 -0.00020 -0.00010 -0.00029 2.94793 R12 2.07465 0.00005 0.00013 0.00006 0.00020 2.07484 R13 2.06586 0.00002 -0.00003 0.00002 -0.00001 2.06585 R14 2.84441 -0.00031 0.00129 -0.00302 -0.00180 2.84261 R15 2.96251 -0.00011 -0.00017 0.00011 -0.00010 2.96241 R16 2.97268 0.00009 -0.00021 0.00078 0.00057 2.97324 R17 2.78011 -0.00060 0.00135 -0.00263 -0.00135 2.77875 R18 4.36399 0.00027 -0.00419 0.01026 0.00608 4.37008 R19 2.84576 0.00017 0.00133 0.00000 0.00135 2.84711 R20 2.05876 -0.00001 0.00006 0.00000 0.00006 2.05882 R21 3.90530 0.00010 -0.00006 -0.00101 -0.00106 3.90424 R22 2.93192 0.00003 0.00039 -0.00005 0.00042 2.93233 R23 2.07130 0.00006 -0.00018 0.00029 0.00011 2.07141 R24 2.07878 -0.00009 -0.00019 -0.00028 -0.00047 2.07830 R25 2.92879 -0.00007 0.00055 -0.00017 0.00049 2.92928 R26 2.91431 -0.00003 -0.00022 -0.00012 -0.00033 2.91398 R27 2.07498 0.00004 -0.00038 0.00032 -0.00006 2.07492 R28 2.91871 -0.00011 -0.00019 0.00015 -0.00002 2.91868 R29 2.07620 0.00005 -0.00032 0.00040 0.00009 2.07629 R30 2.06871 0.00002 -0.00007 0.00008 0.00000 2.06872 R31 2.07546 0.00004 0.00009 -0.00000 0.00009 2.07555 R32 2.90708 -0.00004 0.00005 -0.00003 0.00001 2.90709 R33 2.07024 0.00003 -0.00008 0.00013 0.00005 2.07029 R34 2.07706 0.00004 -0.00002 0.00013 0.00011 2.07717 R35 2.89780 -0.00005 0.00000 -0.00039 -0.00044 2.89736 R36 2.89713 0.00007 0.00000 0.00010 0.00009 2.89722 R37 2.07699 0.00004 -0.00006 0.00019 0.00013 2.07713 R38 2.07027 0.00002 -0.00006 0.00009 0.00003 2.07030 R39 2.07928 0.00000 -0.00006 0.00003 -0.00003 2.07925 R40 2.07380 0.00003 -0.00007 0.00014 0.00007 2.07386 R41 2.06140 -0.00000 -0.00012 0.00019 0.00008 2.06148 R42 2.06733 -0.00000 -0.00034 0.00016 -0.00018 2.06715 R43 2.06454 0.00010 0.00028 0.00002 0.00030 2.06484 A1 1.96581 -0.00009 -0.00095 0.00096 -0.00003 1.96577 A2 1.90829 0.00002 0.00207 -0.00159 0.00051 1.90880 A3 1.95492 0.00004 -0.00140 0.00101 -0.00037 1.95455 A4 1.83752 0.00005 0.00073 -0.00044 0.00028 1.83781 A5 1.93311 0.00003 -0.00054 0.00042 -0.00005 1.93306 A6 1.85702 -0.00003 0.00033 -0.00061 -0.00030 1.85671 A7 1.94206 0.00002 -0.00016 0.00037 0.00021 1.94226 A8 1.88464 0.00001 -0.00054 -0.00001 -0.00055 1.88409 A9 1.90121 -0.00003 0.00036 -0.00031 0.00004 1.90125 A10 1.92589 -0.00002 -0.00043 0.00008 -0.00038 1.92552 A11 1.93910 0.00004 0.00066 0.00032 0.00100 1.94011 A12 1.86860 -0.00002 0.00010 -0.00049 -0.00039 1.86822 A13 1.96069 -0.00007 -0.00094 -0.00015 -0.00111 1.95958 A14 1.91586 0.00003 -0.00016 0.00045 0.00030 1.91616 A15 1.91195 0.00004 0.00058 0.00005 0.00063 1.91258 A16 1.92726 0.00002 -0.00003 0.00010 0.00008 1.92734 A17 1.89712 0.00001 0.00046 -0.00011 0.00035 1.89747 A18 1.84738 -0.00003 0.00018 -0.00036 -0.00018 1.84720 A19 2.00453 0.00007 -0.00052 0.00058 0.00006 2.00458 A20 1.91022 -0.00004 0.00005 -0.00033 -0.00028 1.90994 A21 1.91044 0.00002 0.00058 0.00016 0.00074 1.91117 A22 1.87722 -0.00002 -0.00001 -0.00022 -0.00023 1.87698 A23 1.89329 -0.00004 -0.00018 -0.00011 -0.00029 1.89300 A24 1.86278 0.00001 0.00012 -0.00013 -0.00000 1.86278 A25 1.90789 -0.00001 0.00033 0.00075 0.00107 1.90895 A26 1.94790 0.00003 -0.00056 0.00122 0.00065 1.94855 A27 1.91394 0.00004 -0.00030 0.00031 0.00001 1.91395 A28 1.94823 -0.00001 0.00014 -0.00016 0.00002 1.94825 A29 1.80615 0.00002 0.00046 -0.00220 -0.00175 1.80440 A30 1.93454 -0.00008 0.00000 -0.00014 -0.00015 1.93439 A31 2.08815 0.00008 -0.00007 0.00063 0.00066 2.08881 A32 2.08486 -0.00033 -0.00008 -0.00166 -0.00151 2.08335 A33 1.82529 -0.00018 -0.00131 -0.00063 -0.00194 1.82335 A34 2.09563 0.00024 -0.00120 0.00149 0.00069 2.09632 A35 1.93761 0.00013 0.00338 0.00072 0.00407 1.94169 A36 2.12703 -0.00014 -0.00018 -0.00073 -0.00046 2.12656 A37 2.01203 0.00014 0.00070 0.00010 0.00093 2.01296 A38 2.01856 -0.00002 -0.00059 -0.00111 -0.00155 2.01700 A39 1.98380 -0.00007 -0.00088 -0.00062 -0.00144 1.98236 A40 1.79695 -0.00005 0.00180 -0.00064 0.00106 1.79801 A41 2.03072 0.00002 0.00045 -0.00044 0.00034 2.03106 A42 1.88468 -0.00002 -0.00029 -0.00050 -0.00084 1.88384 A43 1.83497 0.00003 0.00063 0.00044 0.00093 1.83590 A44 1.94466 -0.00000 -0.00157 0.00025 -0.00145 1.94321 A45 1.92470 -0.00005 0.00039 0.00005 0.00042 1.92512 A46 1.83068 0.00002 0.00048 0.00026 0.00078 1.83146 A47 1.98821 -0.00008 -0.00055 -0.00045 -0.00086 1.98735 A48 1.92704 0.00010 0.00054 0.00023 0.00063 1.92768 A49 1.87281 -0.00002 -0.00010 0.00033 0.00022 1.87303 A50 1.93366 -0.00001 0.00010 0.00042 0.00050 1.93416 A51 1.86748 0.00003 0.00039 -0.00029 0.00009 1.86757 A52 1.86873 -0.00003 -0.00039 -0.00025 -0.00062 1.86811 A53 1.97002 -0.00005 -0.00035 -0.00059 -0.00084 1.96918 A54 1.99398 -0.00005 -0.00045 -0.00016 -0.00073 1.99326 A55 1.84672 0.00003 -0.00001 0.00004 0.00003 1.84675 A56 1.90965 0.00004 0.00035 0.00038 0.00076 1.91041 A57 1.88135 -0.00000 0.00022 -0.00032 -0.00013 1.88122 A58 1.85403 0.00004 0.00030 0.00071 0.00101 1.85504 A59 1.92983 0.00000 -0.00026 -0.00015 -0.00042 1.92941 A60 1.92342 -0.00002 -0.00047 0.00043 -0.00004 1.92338 A61 1.93965 -0.00002 -0.00002 0.00042 0.00043 1.94008 A62 1.86568 -0.00000 -0.00003 -0.00003 -0.00006 1.86562 A63 1.90782 0.00001 -0.00015 -0.00080 -0.00099 1.90683 A64 1.89564 0.00003 0.00095 0.00010 0.00107 1.89672 A65 1.90889 -0.00002 0.00011 -0.00017 -0.00007 1.90882 A66 1.90754 -0.00001 -0.00049 -0.00017 -0.00067 1.90687 A67 1.94693 0.00003 0.00033 0.00059 0.00095 1.94788 A68 1.85852 0.00001 0.00002 -0.00008 -0.00005 1.85847 A69 1.92674 0.00000 0.00028 -0.00016 0.00011 1.92684 A70 1.91305 -0.00001 -0.00027 -0.00004 -0.00032 1.91273 A71 1.93939 -0.00002 -0.00023 -0.00016 -0.00036 1.93903 A72 1.91136 0.00002 0.00002 0.00017 0.00018 1.91155 A73 1.92730 -0.00001 0.00010 -0.00018 -0.00009 1.92721 A74 1.90919 -0.00002 -0.00032 -0.00013 -0.00047 1.90872 A75 1.91644 0.00004 0.00034 0.00040 0.00073 1.91717 A76 1.85835 -0.00001 0.00010 -0.00009 0.00001 1.85836 A77 1.95437 -0.00003 -0.00092 -0.00017 -0.00106 1.95331 A78 1.89791 0.00002 0.00049 0.00008 0.00056 1.89847 A79 1.90830 0.00002 0.00000 0.00021 0.00020 1.90850 A80 1.91423 -0.00000 0.00020 0.00010 0.00032 1.91455 A81 1.92680 0.00001 0.00016 -0.00019 -0.00006 1.92674 A82 1.85960 -0.00001 0.00012 -0.00001 0.00012 1.85972 A83 1.95554 0.00005 0.00042 -0.00025 0.00017 1.95571 A84 1.97214 -0.00007 0.00072 -0.00086 -0.00014 1.97200 A85 1.88000 -0.00007 -0.00093 -0.00010 -0.00103 1.87898 A86 1.88848 0.00003 -0.00014 0.00050 0.00037 1.88885 A87 1.88227 0.00001 -0.00033 0.00056 0.00022 1.88250 A88 1.88209 0.00005 0.00020 0.00022 0.00043 1.88251 D1 -0.85877 0.00001 -0.00242 0.00237 -0.00002 -0.85879 D2 1.25726 0.00000 -0.00341 0.00269 -0.00072 1.25654 D3 -3.00236 -0.00003 -0.00340 0.00194 -0.00145 -3.00381 D4 1.17761 0.00002 -0.00077 0.00139 0.00064 1.17825 D5 -2.98954 0.00002 -0.00176 0.00170 -0.00006 -2.98960 D6 -0.96598 -0.00002 -0.00175 0.00095 -0.00079 -0.96677 D7 -3.05163 0.00002 0.00011 0.00022 0.00037 -3.05127 D8 -0.93560 0.00001 -0.00089 0.00054 -0.00033 -0.93593 D9 1.08797 -0.00002 -0.00087 -0.00021 -0.00107 1.08690 D10 0.83486 -0.00000 -0.00054 -0.00264 -0.00315 0.83171 D11 -2.48894 0.00002 -0.00456 0.00042 -0.00409 -2.49304 D12 -1.34782 -0.00009 -0.00392 -0.00352 -0.00744 -1.35527 D13 -1.24324 -0.00001 -0.00298 -0.00096 -0.00392 -1.24716 D14 1.71614 0.00001 -0.00701 0.00210 -0.00487 1.71127 D15 2.85726 -0.00009 -0.00636 -0.00184 -0.00822 2.84905 D16 3.03948 -0.00001 -0.00351 -0.00021 -0.00370 3.03578 D17 -0.28432 0.00001 -0.00753 0.00286 -0.00465 -0.28896 D18 0.85680 -0.00009 -0.00688 -0.00109 -0.00800 0.84881 D19 0.91937 0.00002 0.00375 -0.00180 0.00196 0.92134 D20 -1.23213 0.00001 0.00458 -0.00216 0.00242 -1.22971 D21 3.02962 0.00001 0.00412 -0.00201 0.00211 3.03173 D22 -1.17236 0.00001 0.00484 -0.00208 0.00277 -1.16959 D23 2.95932 0.00000 0.00566 -0.00243 0.00323 2.96254 D24 0.93789 -0.00000 0.00520 -0.00229 0.00291 0.94080 D25 3.04103 0.00002 0.00457 -0.00172 0.00286 3.04388 D26 0.88952 0.00001 0.00539 -0.00208 0.00332 0.89284 D27 -1.13191 0.00001 0.00493 -0.00193 0.00300 -1.12891 D28 -0.91971 0.00001 -0.00216 0.00108 -0.00109 -0.92080 D29 1.19335 0.00000 -0.00250 0.00094 -0.00157 1.19178 D30 -3.05393 -0.00000 -0.00200 0.00069 -0.00131 -3.05524 D31 1.22539 0.00002 -0.00306 0.00163 -0.00143 1.22396 D32 -2.94474 0.00001 -0.00340 0.00149 -0.00191 -2.94665 D33 -0.90883 0.00001 -0.00290 0.00124 -0.00165 -0.91048 D34 -3.03847 0.00000 -0.00260 0.00120 -0.00140 -3.03987 D35 -0.92541 -0.00000 -0.00294 0.00106 -0.00188 -0.92729 D36 1.11050 -0.00001 -0.00244 0.00081 -0.00163 1.10888 D37 0.80302 -0.00001 -0.00015 -0.00079 -0.00094 0.80208 D38 2.96679 -0.00000 -0.00011 0.00039 0.00030 2.96709 D39 -1.16580 -0.00005 -0.00071 0.00126 0.00056 -1.16525 D40 -1.32800 0.00001 0.00015 -0.00058 -0.00044 -1.32844 D41 0.83577 0.00002 0.00018 0.00060 0.00080 0.83656 D42 2.98636 -0.00003 -0.00041 0.00147 0.00106 2.98742 D43 2.94647 0.00003 0.00011 -0.00026 -0.00017 2.94630 D44 -1.17294 0.00004 0.00014 0.00092 0.00107 -1.17187 D45 0.97765 -0.00001 -0.00046 0.00178 0.00133 0.97898 D46 -0.77981 0.00002 0.00132 0.00207 0.00337 -0.77644 D47 2.54514 0.00006 0.00517 -0.00067 0.00455 2.54969 D48 1.34834 -0.00005 0.00249 0.00236 0.00489 1.35323 D49 -2.94338 -0.00001 0.00170 0.00009 0.00176 -2.94162 D50 0.38156 0.00003 0.00555 -0.00266 0.00295 0.38451 D51 -0.81523 -0.00008 0.00286 0.00037 0.00328 -0.81195 D52 1.25850 0.00007 0.00136 0.00163 0.00295 1.26145 D53 -1.69975 0.00011 0.00521 -0.00111 0.00414 -1.69561 D54 -2.89654 0.00001 0.00253 0.00192 0.00447 -2.89206 D55 -3.05463 -0.00002 -0.00281 -0.00124 -0.00406 -3.05868 D56 1.03203 0.00001 -0.00264 -0.00111 -0.00379 1.02824 D57 -1.00114 -0.00004 -0.00275 -0.00192 -0.00465 -1.00579 D58 -0.91377 -0.00002 -0.00269 0.00050 -0.00219 -0.91595 D59 -3.11030 0.00001 -0.00251 0.00063 -0.00191 -3.11221 D60 1.13971 -0.00003 -0.00262 -0.00018 -0.00278 1.13694 D61 1.08972 -0.00004 -0.00204 -0.00239 -0.00442 1.08530 D62 -1.10681 -0.00001 -0.00186 -0.00226 -0.00415 -1.11095 D63 -3.13998 -0.00006 -0.00197 -0.00307 -0.00501 3.13819 D64 0.87274 -0.00002 -0.00079 -0.00319 -0.00399 0.86875 D65 3.01151 0.00000 -0.00011 -0.00337 -0.00348 3.00803 D66 -1.19467 -0.00002 -0.00004 -0.00367 -0.00371 -1.19839 D67 -1.16130 -0.00004 -0.00128 -0.00306 -0.00432 -1.16562 D68 0.97748 -0.00001 -0.00061 -0.00323 -0.00381 0.97367 D69 3.05448 -0.00004 -0.00053 -0.00353 -0.00404 3.05044 D70 3.03119 -0.00000 -0.00171 -0.00154 -0.00326 3.02792 D71 -1.11322 0.00002 -0.00103 -0.00171 -0.00276 -1.11598 D72 0.96378 -0.00001 -0.00096 -0.00201 -0.00299 0.96079 D73 -2.74308 -0.00003 -0.00324 0.00058 -0.00266 -2.74573 D74 -0.14203 -0.00008 -0.00197 -0.00317 -0.00524 -0.14727 D75 0.21551 -0.00002 -0.00718 0.00356 -0.00361 0.21190 D76 2.81656 -0.00008 -0.00591 -0.00019 -0.00619 2.81036 D77 -0.27676 0.00002 0.00503 -0.00164 0.00331 -0.27344 D78 -2.47775 0.00002 0.00703 -0.00123 0.00573 -2.47202 D79 1.85812 -0.00001 0.00633 -0.00152 0.00478 1.86290 D80 -2.87593 0.00003 0.00344 0.00177 0.00519 -2.87074 D81 1.20626 0.00003 0.00544 0.00218 0.00761 1.21387 D82 -0.74105 0.00000 0.00475 0.00189 0.00666 -0.73439 D83 1.33346 0.00016 0.00218 0.00398 0.00609 1.33954 D84 -0.86754 0.00016 0.00418 0.00439 0.00850 -0.85903 D85 -2.81485 0.00013 0.00348 0.00410 0.00755 -2.80730 D86 -0.26818 0.00001 -0.00154 -0.00070 -0.00231 -0.27049 D87 -2.45688 -0.00001 -0.00169 -0.00109 -0.00284 -2.45972 D88 1.79546 -0.00002 -0.00146 -0.00110 -0.00256 1.79290 D89 1.90240 -0.00000 -0.00290 -0.00151 -0.00446 1.89795 D90 -0.28630 -0.00002 -0.00306 -0.00191 -0.00498 -0.29128 D91 -2.31715 -0.00003 -0.00282 -0.00191 -0.00470 -2.32185 D92 -2.35526 -0.00001 -0.00303 -0.00101 -0.00411 -2.35937 D93 1.73922 -0.00003 -0.00318 -0.00140 -0.00464 1.73458 D94 -0.29162 -0.00004 -0.00295 -0.00140 -0.00436 -0.29598 D95 0.86072 -0.00004 0.00037 0.00106 0.00152 0.86224 D96 3.10189 -0.00011 -0.00022 0.00069 0.00052 3.10241 D97 -1.17230 -0.00005 0.00044 0.00154 0.00204 -1.17026 D98 3.04591 0.00003 0.00074 0.00135 0.00212 3.04803 D99 -0.99610 -0.00004 0.00015 0.00098 0.00111 -0.99499 D100 1.01289 0.00002 0.00081 0.00183 0.00264 1.01553 D101 -1.20597 0.00000 0.00057 0.00110 0.00169 -1.20428 D102 1.03520 -0.00007 -0.00002 0.00073 0.00069 1.03589 D103 3.04420 0.00000 0.00064 0.00159 0.00221 3.04641 D104 -3.08554 -0.00002 0.00090 0.00009 0.00108 -3.08445 D105 1.07957 -0.00001 0.00090 0.00003 0.00099 1.08056 D106 -0.94438 -0.00002 0.00048 -0.00012 0.00043 -0.94396 D107 0.97838 0.00001 0.00114 0.00020 0.00135 0.97973 D108 -1.13970 0.00002 0.00115 0.00013 0.00125 -1.13845 D109 3.11953 0.00001 0.00072 -0.00001 0.00069 3.12022 D110 -1.05215 -0.00000 0.00084 0.00046 0.00133 -1.05082 D111 3.11296 0.00001 0.00085 0.00040 0.00123 3.11419 D112 1.08900 -0.00000 0.00042 0.00025 0.00067 1.08967 D113 -0.92687 -0.00007 -0.00260 -0.00341 -0.00595 -0.93282 D114 1.13196 -0.00008 -0.00309 -0.00327 -0.00631 1.12565 D115 -3.04889 -0.00007 -0.00221 -0.00258 -0.00470 -3.05359 D116 3.12851 0.00000 -0.00207 -0.00280 -0.00489 3.12362 D117 -1.09585 -0.00001 -0.00256 -0.00266 -0.00524 -1.10109 D118 1.00649 0.00000 -0.00168 -0.00197 -0.00364 1.00285 D119 1.10208 -0.00003 -0.00267 -0.00299 -0.00566 1.09642 D120 -3.12228 -0.00005 -0.00316 -0.00285 -0.00601 -3.12830 D121 -1.01995 -0.00003 -0.00228 -0.00216 -0.00441 -1.02436 D122 -3.12811 0.00000 0.00036 0.00125 0.00159 -3.12652 D123 1.12669 0.00001 0.00055 0.00154 0.00207 1.12876 D124 -0.99162 0.00001 0.00101 0.00131 0.00231 -0.98931 D125 1.02025 0.00001 0.00081 0.00170 0.00251 1.02275 D126 -1.00814 0.00002 0.00099 0.00199 0.00299 -1.00515 D127 -3.12645 0.00001 0.00146 0.00177 0.00322 -3.12322 D128 -1.00944 -0.00001 0.00040 0.00211 0.00252 -1.00692 D129 -3.03782 -0.00000 0.00059 0.00240 0.00300 -3.03482 D130 1.12706 -0.00001 0.00105 0.00218 0.00324 1.13029 D131 0.94808 -0.00000 0.00091 -0.00013 0.00077 0.94885 D132 -1.16307 0.00002 0.00145 0.00003 0.00147 -1.16160 D133 3.07913 0.00002 0.00126 0.00014 0.00140 3.08053 D134 3.07429 -0.00001 0.00147 -0.00006 0.00141 3.07569 D135 0.96314 0.00001 0.00201 0.00010 0.00211 0.96524 D136 -1.07785 0.00002 0.00182 0.00021 0.00203 -1.07581 D137 -1.16703 -0.00000 0.00150 -0.00028 0.00122 -1.16582 D138 3.00500 0.00002 0.00204 -0.00012 0.00191 3.00692 D139 0.96402 0.00002 0.00185 -0.00000 0.00184 0.96586 D140 -0.94549 0.00000 -0.00166 -0.00042 -0.00209 -0.94759 D141 1.16315 0.00000 -0.00151 -0.00037 -0.00187 1.16129 D142 -3.07611 -0.00000 -0.00114 -0.00043 -0.00157 -3.07767 D143 1.16693 0.00000 -0.00200 -0.00040 -0.00241 1.16452 D144 -3.00761 0.00000 -0.00184 -0.00035 -0.00218 -3.00979 D145 -0.96368 -0.00000 -0.00147 -0.00041 -0.00188 -0.96556 D146 -3.08285 0.00000 -0.00187 -0.00036 -0.00225 -3.08509 D147 -0.97420 0.00000 -0.00172 -0.00031 -0.00202 -0.97622 D148 1.06973 0.00000 -0.00135 -0.00037 -0.00172 1.06801 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.019261 0.001800 NO RMS Displacement 0.003723 0.001200 NO Predicted change in Energy=-8.907563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072005 -0.020999 -0.111649 2 6 0 -0.040196 -0.020061 1.426209 3 6 0 1.340262 0.065020 2.084325 4 6 0 2.167189 1.245732 1.552589 5 6 0 2.300111 1.306399 -0.000531 6 6 0 0.951457 1.077271 -0.626141 7 6 0 0.592002 1.763175 -1.876165 8 6 0 1.617783 2.487218 -2.708903 9 6 0 2.971672 2.798470 -2.017561 10 6 0 2.934336 2.659522 -0.474145 11 6 0 4.340762 2.935432 0.101458 12 1 0 4.330589 2.859832 1.193515 13 1 0 5.054104 2.184394 -0.263814 14 6 0 4.843376 4.331191 -0.305739 15 1 0 5.846910 4.489816 0.104122 16 1 0 4.196869 5.095815 0.147687 17 6 0 4.854613 4.504971 -1.829035 18 6 0 3.478616 4.195146 -2.430003 19 1 0 2.749983 4.949097 -2.096398 20 1 0 3.516197 4.259616 -3.524905 21 1 0 5.604480 3.833022 -2.269889 22 1 0 5.155838 5.524093 -2.095301 23 1 0 2.280222 3.450297 -0.081703 24 1 0 3.703299 2.068368 -2.388079 25 1 0 1.151710 3.398323 -3.101572 26 1 0 1.777107 1.848133 -3.589657 27 1 0 -0.235293 1.320272 -2.429692 28 35 0 -0.363107 2.975853 -0.502963 29 6 0 3.149346 0.082704 -0.507358 30 1 0 2.792227 -0.862291 -0.095676 31 1 0 3.165709 -0.003603 -1.597715 32 1 0 4.177373 0.229168 -0.167324 33 1 0 1.711886 2.188669 1.882870 34 1 0 3.170739 1.212474 1.984877 35 1 0 1.880742 -0.878172 1.936897 36 1 0 1.224188 0.176845 3.167845 37 1 0 -0.655874 0.839166 1.719765 38 1 0 -0.574226 -0.920534 1.743712 39 1 0 0.551596 -0.956878 -0.442639 40 1 0 -0.909856 0.010121 -0.594166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541946 0.000000 3 C 2.537355 1.531672 0.000000 4 C 2.960421 2.547696 1.536435 0.000000 5 C 2.595917 3.045016 2.609398 1.559978 0.000000 6 C 1.498111 2.529754 2.919323 2.500650 1.504246 7 C 2.562653 3.805953 4.373683 3.808585 2.577651 8 C 3.927635 5.112191 5.377648 4.472522 3.032357 9 C 4.471015 5.373549 5.192179 3.975445 2.597245 10 C 3.938215 4.431631 3.977221 2.587464 1.567640 11 C 5.196940 5.448183 4.601525 3.112119 2.613122 12 H 5.304543 5.239437 4.188863 2.722968 2.821656 13 H 5.450525 5.802387 4.878333 3.537610 2.902529 14 C 6.461053 6.766263 6.015350 4.487251 3.963675 15 H 7.330998 7.532923 6.618905 5.114928 4.767062 16 H 6.577503 6.764579 6.100793 4.573455 4.240205 17 C 6.804936 7.418334 6.883183 5.411124 4.483277 18 C 5.895391 6.709723 6.481486 5.126395 3.954247 19 H 5.984367 6.699731 6.581790 5.231602 4.226617 20 H 6.468109 7.448295 7.334357 6.056753 4.756214 21 H 7.079531 7.769798 7.165234 5.755031 4.738425 22 H 7.779992 8.374811 7.863166 6.367378 5.507466 23 H 4.114246 4.438640 4.127385 2.746597 2.145527 24 H 4.768006 5.737951 5.440565 4.308738 2.872267 25 H 4.668743 5.797136 6.167656 5.227433 3.912982 26 H 4.300880 5.652579 5.963589 5.192085 3.667266 27 H 2.695694 4.086873 4.943114 4.651455 3.511309 28 Br 3.053453 3.577916 4.250703 3.690666 3.183119 29 C 3.104410 3.731276 3.160683 2.561376 1.573373 30 H 2.847390 3.323869 2.778580 2.747946 2.225859 31 H 3.432157 4.407065 4.110278 3.533029 2.239724 32 H 4.113360 4.515457 3.625750 2.834138 2.170796 33 H 3.398521 2.856015 2.165312 1.097960 2.161390 34 H 3.939419 3.484445 2.162681 1.093202 2.169944 35 H 2.864055 2.164985 1.097025 2.177317 2.949889 36 H 3.481629 2.161188 1.095442 2.154257 3.531587 37 H 2.150295 1.097044 2.171812 2.857084 3.451894 38 H 2.160820 1.094005 2.180046 3.499228 4.032794 39 H 1.102465 2.172656 2.837571 3.382686 2.893991 40 H 1.094460 2.199803 3.498622 3.950126 3.512353 6 7 8 9 10 6 C 0.000000 7 C 1.470453 0.000000 8 C 2.601891 1.506625 0.000000 9 C 2.996639 2.598973 1.551724 0.000000 10 C 2.541344 2.873260 2.599450 1.550108 0.000000 11 C 3.933135 4.397543 3.938736 2.526541 1.544500 12 H 4.231691 4.960104 4.767287 3.487325 2.184202 13 H 4.264823 4.763135 4.228293 2.790921 2.182523 14 C 5.083078 5.209139 4.424916 2.963586 2.543083 15 H 6.012006 6.242609 5.459764 3.953376 3.488189 16 H 5.223046 5.310135 4.649362 3.386326 2.813572 17 C 5.332045 5.068483 3.914404 2.548166 2.988121 18 C 4.400181 3.814939 2.541161 1.542013 2.545537 19 H 4.515239 3.854281 2.778108 2.163459 2.812088 20 H 5.010792 4.183477 2.722357 2.168764 3.493708 21 H 5.652141 5.437300 4.230565 2.840008 3.425123 22 H 6.293606 5.917865 4.702866 3.493658 3.971018 23 H 2.773677 2.986061 2.875505 2.156509 1.098727 24 H 3.414576 3.167865 2.151218 1.098002 2.145672 25 H 3.399285 2.118632 1.096141 2.201628 3.259900 26 H 3.171491 2.085125 1.099792 2.191258 3.421103 27 H 2.172607 1.089482 2.207626 3.555214 3.957815 28 Br 2.312545 2.066036 3.004807 3.666910 3.312706 29 C 2.415365 3.352257 3.601968 3.112502 2.585987 30 H 2.726120 3.860597 4.407663 4.138480 3.544941 31 H 2.648615 3.134168 3.136081 2.839988 2.899686 32 H 3.366946 4.257723 4.255575 3.387979 2.746981 33 H 2.847559 3.945317 4.602430 4.143945 2.696592 34 H 3.429418 4.675553 5.105704 4.309817 2.862975 35 H 3.355070 4.814250 5.742687 5.508681 4.408907 36 H 3.908897 5.325236 6.326840 6.067541 4.727831 37 H 2.853678 3.916848 5.243920 5.564672 4.584380 38 H 3.454727 4.654663 6.020254 6.368011 5.481396 39 H 2.081183 3.074950 4.258463 4.737065 4.330911 40 H 2.145767 2.640510 4.122752 4.986703 4.670283 11 12 13 14 15 11 C 0.000000 12 H 1.094718 0.000000 13 H 1.098335 1.761675 0.000000 14 C 1.538367 2.162316 2.157522 0.000000 15 H 2.164394 2.478479 2.465540 1.095550 0.000000 16 H 2.165664 2.472096 3.062770 1.099190 1.758343 17 C 2.540531 3.480933 2.806206 1.533217 2.173012 18 C 2.956091 3.954593 3.349278 2.528552 3.481011 19 H 3.378756 4.205576 4.038677 2.823218 3.826772 20 H 3.947642 4.988598 4.160098 3.482751 4.319149 21 H 2.833008 3.816420 2.654284 2.164563 2.475091 22 H 3.491599 4.312265 3.810286 2.173288 2.526810 23 H 2.131774 2.485726 3.054521 2.719545 3.719731 24 H 2.712186 3.721253 2.520047 3.279677 4.082835 25 H 4.543536 5.370570 4.975457 4.723910 5.789019 26 H 4.623730 5.515663 4.681134 5.133391 6.098015 27 H 5.473184 6.028694 5.780610 6.274527 7.311595 28 Br 4.742715 4.992222 5.479943 5.383615 6.420666 29 C 3.150903 3.464209 2.846844 4.578213 5.203211 30 H 4.106035 4.228803 3.798243 5.587808 6.165717 31 H 3.592473 4.164993 3.183183 4.824335 5.502354 32 H 2.724482 2.965762 2.144965 4.158041 4.584120 33 H 3.262219 2.789853 3.972241 4.380256 5.055458 34 H 2.807989 2.164554 3.090033 4.215570 4.630346 35 H 4.895315 4.530678 4.928759 6.398756 6.921333 36 H 5.169678 4.554792 5.520398 6.513286 7.025502 37 H 5.655053 5.406001 6.192582 6.821925 7.630449 38 H 6.459302 6.217001 6.734155 7.818650 8.555182 39 H 5.459294 5.614718 5.492918 6.811886 7.616152 40 H 6.050647 6.227272 6.356525 7.201008 8.136901 16 17 18 19 20 16 H 0.000000 17 C 2.165445 0.000000 18 C 2.823398 1.533141 0.000000 19 H 2.674120 2.167532 1.100290 0.000000 20 H 3.827594 2.174288 1.097442 1.761562 0.000000 21 H 3.069314 1.099167 2.162423 3.069833 2.473454 22 H 2.476699 1.095556 2.165918 2.473613 2.516166 23 H 2.536510 3.285269 2.739609 2.554617 3.746768 24 H 3.979844 2.752287 2.139024 3.048357 2.475671 25 H 4.765727 4.068846 2.549593 2.443308 2.551830 26 H 5.510937 4.430533 3.122243 3.576631 2.973866 27 H 6.367234 6.034089 4.696597 4.710767 4.890083 28 Br 5.070598 5.596541 4.467549 4.015477 5.082241 29 C 5.163107 4.920489 4.551611 5.134814 5.165923 30 H 6.126278 6.005454 5.612298 6.146292 6.206261 31 H 5.487603 4.820077 4.291865 4.995072 4.691688 32 H 4.876870 4.637071 4.619195 5.294949 5.287250 33 H 4.199703 5.387042 5.074264 4.952997 6.065343 34 H 4.416848 5.312428 5.336879 5.549431 6.305720 35 H 6.652386 7.211406 6.881974 7.140035 7.674819 36 H 6.492646 7.541980 7.250178 7.267371 8.167938 37 H 6.643764 7.509831 6.751087 6.561592 7.524109 38 H 7.842647 8.465986 7.746974 7.762047 8.445344 39 H 7.090246 7.090123 6.249833 6.515240 6.745445 40 H 7.245224 7.413344 6.335883 6.328080 6.799807 21 22 23 24 25 21 H 0.000000 22 H 1.758260 0.000000 23 H 3.998166 4.077300 0.000000 24 H 2.596625 3.760003 3.042079 0.000000 25 H 4.550585 4.643762 3.224259 2.964533 0.000000 26 H 4.508920 5.211680 3.889190 2.280901 1.741390 27 H 6.359434 6.844576 4.046959 4.009225 2.587179 28 Br 6.282425 6.283934 2.718409 4.573057 3.037420 29 C 4.816543 6.013010 3.503890 2.790491 4.659810 30 H 5.889138 7.097258 4.342898 3.830657 5.466218 31 H 4.595554 5.896068 3.874507 2.281829 4.229761 32 H 4.409669 5.719328 3.739276 2.922184 5.273328 33 H 5.924660 6.229904 2.402969 4.713937 5.159624 34 H 5.558183 6.259275 3.173582 4.487640 5.892908 35 H 7.332027 8.244627 4.792700 5.541591 6.648764 36 H 7.881849 8.470634 4.731834 6.371196 7.049025 37 H 8.004533 8.383273 4.322494 6.114549 5.749950 38 H 8.768221 9.439538 5.530297 6.656009 6.716261 39 H 7.198168 8.119933 4.747801 4.782267 5.137882 40 H 7.736872 8.333663 4.719537 5.360569 4.692233 26 27 28 29 30 26 H 0.000000 27 H 2.381997 0.000000 28 Br 3.921728 2.543535 0.000000 29 C 3.807932 4.084449 4.550567 0.000000 30 H 4.537045 4.401941 4.985315 1.090886 0.000000 31 H 3.053682 3.743213 4.746387 1.093890 1.770017 32 H 4.482710 5.077444 5.317226 1.092664 1.764950 33 H 5.483500 4.810801 3.258443 3.494935 3.793433 34 H 5.781150 5.576835 4.667646 2.736435 2.962537 35 H 6.163301 5.327087 5.083432 2.916680 2.227646 36 H 6.983033 5.896603 4.881473 4.149965 3.766844 37 H 5.926835 4.198374 3.097041 4.473478 4.252080 38 H 6.452837 4.749040 4.502661 4.465287 3.836632 39 H 4.390181 3.122977 4.038155 2.798789 2.269307 40 H 4.423915 2.353866 3.017088 4.060778 3.836015 31 32 33 34 35 31 H 0.000000 32 H 1.767390 0.000000 33 H 4.362812 3.757867 0.000000 34 H 3.783363 2.571414 1.758298 0.000000 35 H 3.861282 3.305822 3.071960 2.457070 0.000000 36 H 5.149042 4.455041 2.436482 2.502199 1.749101 37 H 5.130344 5.224316 2.730210 3.853908 3.070963 38 H 5.098335 5.248959 3.861712 4.316555 2.462922 39 H 3.012727 3.824757 4.080285 4.178376 2.726722 40 H 4.197324 5.109802 4.213704 4.974773 3.870760 36 37 38 39 40 36 H 0.000000 37 H 2.463785 0.000000 38 H 2.542969 1.761757 0.000000 39 H 3.843605 3.059370 2.459456 0.000000 40 H 4.328356 2.471052 2.538590 1.758945 0.000000 Stoichiometry C15H24Br(1+) Framework group C1[X(C15H24Br)] Deg. of freedom 114 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 -2.627548 0.290708 0.961208 2 6 0 -3.261090 1.092392 -0.193575 3 6 0 -2.401842 2.304449 -0.565906 4 6 0 -0.941495 1.918703 -0.847368 5 6 0 -0.253235 1.089654 0.280686 6 6 0 -1.178378 -0.008938 0.727858 7 6 0 -0.631589 -1.304517 1.157658 8 6 0 0.838472 -1.497502 1.425232 9 6 0 1.788844 -0.400784 0.875824 10 6 0 1.133977 0.524413 -0.181527 11 6 0 2.146292 1.607259 -0.615285 12 1 0 1.707632 2.260498 -1.376379 13 1 0 2.409176 2.244879 0.239509 14 6 0 3.433116 0.973552 -1.171227 15 1 0 4.134917 1.765541 -1.454876 16 1 0 3.196896 0.421693 -2.092025 17 6 0 4.079958 0.025052 -0.155009 18 6 0 3.081326 -1.035180 0.323703 19 1 0 2.819725 -1.702076 -0.511434 20 1 0 3.535744 -1.666750 1.097655 21 1 0 4.440606 0.602068 0.708214 22 1 0 4.958543 -0.462034 -0.592136 23 1 0 0.927988 -0.080515 -1.075301 24 1 0 2.078879 0.234687 1.722975 25 1 0 1.120951 -2.490770 1.057605 26 1 0 0.925780 -1.564882 2.519480 27 1 0 -1.303130 -1.918154 1.757202 28 35 0 -1.186367 -1.763194 -0.778922 29 6 0 -0.094042 1.978692 1.569008 30 1 0 -1.026591 2.474264 1.842487 31 1 0 0.260552 1.414302 2.436374 32 1 0 0.644652 2.752959 1.348195 33 1 0 -0.891541 1.326626 -1.770659 34 1 0 -0.352167 2.822912 -1.021115 35 1 0 -2.452545 3.054995 0.232576 36 1 0 -2.815784 2.788004 -1.457433 37 1 0 -3.365338 0.420350 -1.054388 38 1 0 -4.270065 1.398313 0.098368 39 1 0 -2.654971 0.894244 1.883392 40 1 0 -3.183651 -0.627075 1.176304 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6015376 0.3609200 0.2834143 Standard basis: 6-31G(d) (6D, 7F) There are 303 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 599 primitive gaussians, 303 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1662.7181683515 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 303 RedAO= T EigKep= 7.20D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556291/Gau-32474.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000194 -0.000041 0.000707 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3157.51277931 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0069 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 -0.000177836 -0.000012050 0.000157184 2 6 -0.000005842 0.000058354 -0.000148498 3 6 -0.000002327 -0.000026686 -0.000012922 4 6 0.000047783 0.000005442 -0.000111465 5 6 -0.000349678 0.000038901 0.000187783 6 6 0.000503432 -0.000025867 -0.000238573 7 6 0.000053352 -0.000220582 0.000123898 8 6 0.000027373 0.000063049 0.000023055 9 6 -0.000084330 -0.000090088 0.000102213 10 6 0.000075355 0.000083614 -0.000092005 11 6 -0.000059804 -0.000009518 -0.000029402 12 1 -0.000025252 -0.000001858 0.000016393 13 1 0.000012513 0.000022255 -0.000000106 14 6 -0.000019254 -0.000020676 -0.000028702 15 1 0.000005304 -0.000008318 0.000019900 16 1 0.000002376 0.000012560 0.000006942 17 6 0.000007846 0.000016926 0.000020123 18 6 -0.000004918 -0.000059708 -0.000030424 19 1 0.000008211 0.000016733 0.000009580 20 1 -0.000019907 -0.000006416 -0.000003932 21 1 0.000012813 0.000003506 -0.000017500 22 1 0.000003740 0.000000523 -0.000002378 23 1 -0.000051704 0.000027415 0.000027999 24 1 0.000028301 -0.000050286 0.000003460 25 1 -0.000001607 0.000020445 0.000007298 26 1 0.000022281 0.000081976 -0.000049255 27 1 0.000012657 -0.000032035 0.000053771 28 35 -0.000152938 0.000177813 0.000080425 29 6 0.000074768 -0.000143994 -0.000079986 30 1 0.000010186 0.000056666 -0.000002394 31 1 0.000021993 -0.000010365 -0.000029459 32 1 0.000001837 0.000002833 -0.000041335 33 1 0.000006143 0.000004103 0.000010487 34 1 0.000011198 0.000000804 0.000017763 35 1 -0.000002752 0.000005411 0.000036994 36 1 -0.000008569 0.000019685 -0.000004990 37 1 -0.000014694 -0.000001009 0.000044446 38 1 -0.000000784 -0.000014397 0.000008467 39 1 -0.000001070 -0.000002395 -0.000017076 40 1 0.000033806 0.000017235 -0.000017776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503432 RMS 0.000083224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238494 RMS 0.000034572 Search for a local minimum. Step number 11 out of a maximum of 240 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 7 8 9 10 11 DE= -1.11D-05 DEPred=-8.91D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 2.2660D+00 1.2977D-01 Trust test= 1.24D+00 RLast= 4.33D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00232 0.00282 0.00444 0.00491 0.00514 Eigenvalues --- 0.00584 0.00629 0.00889 0.01122 0.01595 Eigenvalues --- 0.01793 0.01965 0.02310 0.02598 0.03075 Eigenvalues --- 0.03254 0.03362 0.03612 0.03768 0.03954 Eigenvalues --- 0.04079 0.04148 0.04250 0.04577 0.04631 Eigenvalues --- 0.04694 0.04787 0.04813 0.04884 0.04930 Eigenvalues --- 0.04987 0.05148 0.05280 0.05328 0.05549 Eigenvalues --- 0.05620 0.05733 0.05766 0.05970 0.06760 Eigenvalues --- 0.06949 0.08013 0.08086 0.08114 0.08159 Eigenvalues --- 0.08163 0.08215 0.08283 0.08342 0.08576 Eigenvalues --- 0.08641 0.09006 0.09067 0.09972 0.10458 Eigenvalues --- 0.11134 0.11899 0.12066 0.12169 0.13406 Eigenvalues --- 0.13954 0.14485 0.15331 0.15761 0.15994 Eigenvalues --- 0.16040 0.16407 0.17037 0.17587 0.19172 Eigenvalues --- 0.20110 0.20534 0.21875 0.23786 0.26046 Eigenvalues --- 0.26712 0.27175 0.27209 0.27650 0.27984 Eigenvalues --- 0.28213 0.28525 0.28678 0.28728 0.28916 Eigenvalues --- 0.29220 0.29430 0.30037 0.31260 0.31839 Eigenvalues --- 0.31868 0.31879 0.31894 0.31908 0.31939 Eigenvalues --- 0.31953 0.31963 0.31982 0.32001 0.32007 Eigenvalues --- 0.32050 0.32100 0.32109 0.32128 0.32161 Eigenvalues --- 0.32173 0.32195 0.32211 0.32386 0.32588 Eigenvalues --- 0.33197 0.33331 0.35309 0.36615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-5.59017676D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52738 -0.42909 -0.10745 -0.10742 0.16914 RFO-DIIS coefs: -0.04710 -0.00546 Iteration 1 RMS(Cart)= 0.00285439 RMS(Int)= 0.00001636 Iteration 2 RMS(Cart)= 0.00000542 RMS(Int)= 0.00001586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91386 -0.00008 -0.00010 -0.00040 -0.00050 2.91336 R2 2.83102 0.00007 0.00071 -0.00034 0.00038 2.83140 R3 2.08336 0.00001 -0.00001 0.00009 0.00009 2.08344 R4 2.06823 -0.00002 0.00010 -0.00023 -0.00013 2.06810 R5 2.89444 0.00002 -0.00012 0.00007 -0.00006 2.89438 R6 2.07311 0.00002 0.00009 0.00002 0.00010 2.07322 R7 2.06737 0.00001 0.00008 -0.00008 0.00000 2.06737 R8 2.90344 0.00002 0.00007 0.00001 0.00007 2.90351 R9 2.07308 -0.00001 0.00014 -0.00013 0.00001 2.07308 R10 2.07009 -0.00000 -0.00001 -0.00005 -0.00006 2.07002 R11 2.94793 -0.00008 -0.00023 -0.00015 -0.00038 2.94755 R12 2.07484 0.00000 0.00018 -0.00014 0.00003 2.07488 R13 2.06585 0.00002 0.00005 -0.00006 -0.00001 2.06584 R14 2.84261 -0.00024 -0.00132 -0.00029 -0.00161 2.84100 R15 2.96241 -0.00000 -0.00056 0.00100 0.00046 2.96287 R16 2.97324 0.00018 0.00036 0.00076 0.00112 2.97436 R17 2.77875 -0.00021 -0.00286 0.00189 -0.00099 2.77776 R18 4.37008 0.00013 0.00151 0.00296 0.00442 4.37449 R19 2.84711 0.00004 0.00061 0.00010 0.00070 2.84780 R20 2.05882 -0.00002 -0.00006 -0.00006 -0.00012 2.05871 R21 3.90424 0.00011 0.00120 -0.00065 0.00061 3.90485 R22 2.93233 -0.00008 -0.00027 0.00008 -0.00018 2.93215 R23 2.07141 0.00002 0.00017 -0.00013 0.00004 2.07145 R24 2.07830 -0.00000 -0.00019 -0.00002 -0.00021 2.07809 R25 2.92928 -0.00009 0.00011 -0.00032 -0.00019 2.92909 R26 2.91398 -0.00002 -0.00022 0.00011 -0.00012 2.91386 R27 2.07492 0.00005 0.00017 -0.00008 0.00009 2.07501 R28 2.91868 -0.00008 -0.00008 -0.00008 -0.00016 2.91852 R29 2.07629 0.00006 0.00021 -0.00006 0.00015 2.07644 R30 2.06872 0.00002 0.00013 -0.00013 -0.00000 2.06872 R31 2.07555 -0.00001 0.00001 -0.00009 -0.00008 2.07547 R32 2.90709 -0.00001 -0.00015 0.00003 -0.00012 2.90698 R33 2.07029 0.00001 0.00005 -0.00004 0.00001 2.07030 R34 2.07717 0.00001 0.00010 -0.00007 0.00002 2.07719 R35 2.89736 0.00000 -0.00028 0.00005 -0.00024 2.89712 R36 2.89722 0.00002 0.00002 0.00000 0.00003 2.89724 R37 2.07713 0.00001 0.00009 -0.00004 0.00006 2.07718 R38 2.07030 0.00000 0.00006 -0.00010 -0.00004 2.07026 R39 2.07925 0.00001 -0.00001 -0.00000 -0.00002 2.07923 R40 2.07386 0.00000 0.00010 -0.00012 -0.00002 2.07385 R41 2.06148 -0.00005 0.00002 -0.00018 -0.00017 2.06131 R42 2.06715 0.00003 0.00004 -0.00006 -0.00002 2.06713 R43 2.06484 -0.00001 0.00012 -0.00019 -0.00006 2.06477 A1 1.96577 -0.00004 0.00018 -0.00024 -0.00004 1.96573 A2 1.90880 0.00003 0.00011 0.00035 0.00045 1.90925 A3 1.95455 0.00002 -0.00001 0.00011 0.00010 1.95465 A4 1.83781 -0.00000 0.00011 -0.00008 0.00003 1.83783 A5 1.93306 -0.00000 -0.00011 -0.00029 -0.00043 1.93263 A6 1.85671 -0.00001 -0.00027 0.00017 -0.00009 1.85662 A7 1.94226 -0.00001 0.00040 -0.00039 0.00001 1.94227 A8 1.88409 0.00003 -0.00027 0.00062 0.00034 1.88443 A9 1.90125 -0.00000 0.00024 -0.00035 -0.00011 1.90114 A10 1.92552 -0.00002 -0.00049 0.00040 -0.00009 1.92543 A11 1.94011 0.00001 0.00051 -0.00042 0.00008 1.94019 A12 1.86822 -0.00001 -0.00044 0.00020 -0.00024 1.86798 A13 1.95958 -0.00003 -0.00051 0.00046 -0.00005 1.95953 A14 1.91616 0.00002 0.00028 0.00002 0.00030 1.91645 A15 1.91258 0.00001 0.00018 -0.00025 -0.00007 1.91250 A16 1.92734 0.00002 0.00018 0.00004 0.00021 1.92755 A17 1.89747 -0.00000 0.00014 -0.00039 -0.00024 1.89723 A18 1.84720 -0.00001 -0.00024 0.00009 -0.00015 1.84705 A19 2.00458 0.00001 0.00047 0.00007 0.00054 2.00512 A20 1.90994 -0.00002 -0.00073 0.00048 -0.00025 1.90969 A21 1.91117 0.00001 0.00050 -0.00035 0.00015 1.91132 A22 1.87698 -0.00001 -0.00011 -0.00019 -0.00030 1.87668 A23 1.89300 0.00001 -0.00003 0.00004 0.00001 1.89301 A24 1.86278 -0.00000 -0.00015 -0.00006 -0.00021 1.86257 A25 1.90895 0.00001 0.00043 0.00072 0.00116 1.91012 A26 1.94855 -0.00001 0.00020 -0.00009 0.00011 1.94866 A27 1.91395 0.00004 0.00113 -0.00070 0.00043 1.91438 A28 1.94825 -0.00001 -0.00054 0.00030 -0.00026 1.94799 A29 1.80440 -0.00001 -0.00066 -0.00093 -0.00158 1.80282 A30 1.93439 -0.00001 -0.00059 0.00063 0.00005 1.93444 A31 2.08881 0.00006 0.00035 0.00017 0.00048 2.08929 A32 2.08335 -0.00012 -0.00104 0.00038 -0.00074 2.08261 A33 1.82335 -0.00007 -0.00174 -0.00063 -0.00235 1.82100 A34 2.09632 0.00007 0.00097 -0.00022 0.00062 2.09694 A35 1.94169 -0.00001 0.00113 0.00010 0.00127 1.94296 A36 2.12656 0.00000 -0.00004 0.00017 0.00008 2.12664 A37 2.01296 -0.00006 0.00084 -0.00099 -0.00008 2.01288 A38 2.01700 0.00005 -0.00043 0.00018 -0.00022 2.01679 A39 1.98236 -0.00006 -0.00076 -0.00042 -0.00121 1.98115 A40 1.79801 -0.00002 -0.00046 0.00047 0.00001 1.79802 A41 2.03106 -0.00007 -0.00016 -0.00022 -0.00041 2.03065 A42 1.88384 0.00003 -0.00061 0.00040 -0.00020 1.88363 A43 1.83590 0.00006 0.00152 -0.00026 0.00127 1.83717 A44 1.94321 0.00002 -0.00096 0.00044 -0.00050 1.94271 A45 1.92512 -0.00002 0.00022 -0.00013 0.00007 1.92520 A46 1.83146 -0.00003 0.00015 -0.00026 -0.00011 1.83135 A47 1.98735 0.00002 -0.00099 0.00031 -0.00067 1.98668 A48 1.92768 -0.00003 -0.00000 -0.00051 -0.00051 1.92717 A49 1.87303 0.00000 0.00021 0.00024 0.00045 1.87348 A50 1.93416 0.00000 0.00050 0.00022 0.00072 1.93489 A51 1.86757 -0.00000 0.00037 -0.00032 0.00005 1.86762 A52 1.86811 0.00000 -0.00005 0.00005 0.00000 1.86811 A53 1.96918 -0.00003 -0.00106 0.00020 -0.00085 1.96834 A54 1.99326 0.00001 -0.00084 0.00058 -0.00025 1.99301 A55 1.84675 0.00000 0.00019 -0.00020 -0.00003 1.84672 A56 1.91041 0.00002 0.00080 0.00018 0.00097 1.91138 A57 1.88122 0.00002 0.00031 -0.00034 -0.00003 1.88119 A58 1.85504 -0.00002 0.00076 -0.00055 0.00021 1.85525 A59 1.92941 -0.00002 -0.00033 -0.00011 -0.00043 1.92898 A60 1.92338 0.00002 0.00007 0.00014 0.00020 1.92358 A61 1.94008 0.00001 0.00044 0.00015 0.00058 1.94066 A62 1.86562 0.00001 -0.00002 0.00006 0.00004 1.86566 A63 1.90683 0.00001 -0.00062 0.00037 -0.00024 1.90658 A64 1.89672 -0.00002 0.00045 -0.00062 -0.00017 1.89655 A65 1.90882 -0.00001 -0.00022 -0.00001 -0.00023 1.90858 A66 1.90687 0.00001 -0.00028 0.00023 -0.00005 1.90682 A67 1.94788 -0.00001 0.00048 -0.00030 0.00018 1.94806 A68 1.85847 -0.00000 -0.00001 -0.00007 -0.00008 1.85839 A69 1.92684 0.00002 0.00003 0.00016 0.00020 1.92704 A70 1.91273 0.00000 -0.00003 0.00001 -0.00003 1.91270 A71 1.93903 -0.00003 -0.00024 -0.00022 -0.00047 1.93856 A72 1.91155 0.00001 0.00016 0.00020 0.00035 1.91190 A73 1.92721 0.00001 -0.00006 0.00002 -0.00003 1.92718 A74 1.90872 0.00000 -0.00032 0.00035 0.00004 1.90876 A75 1.91717 0.00001 0.00047 -0.00028 0.00019 1.91736 A76 1.85836 -0.00001 -0.00001 -0.00005 -0.00006 1.85830 A77 1.95331 0.00000 -0.00044 0.00053 0.00009 1.95339 A78 1.89847 0.00001 0.00030 -0.00020 0.00010 1.89857 A79 1.90850 -0.00001 0.00013 -0.00020 -0.00006 1.90843 A80 1.91455 -0.00001 -0.00002 -0.00030 -0.00031 1.91423 A81 1.92674 0.00001 -0.00002 0.00028 0.00026 1.92700 A82 1.85972 -0.00000 0.00008 -0.00016 -0.00008 1.85964 A83 1.95571 -0.00003 0.00021 -0.00066 -0.00045 1.95526 A84 1.97200 0.00003 -0.00036 0.00064 0.00028 1.97227 A85 1.87898 0.00002 -0.00034 0.00022 -0.00011 1.87886 A86 1.88885 0.00001 0.00018 -0.00000 0.00018 1.88903 A87 1.88250 0.00001 0.00019 0.00005 0.00024 1.88274 A88 1.88251 -0.00003 0.00013 -0.00026 -0.00013 1.88238 D1 -0.85879 0.00001 0.00071 -0.00130 -0.00059 -0.85938 D2 1.25654 -0.00000 0.00018 -0.00064 -0.00047 1.25608 D3 -3.00381 0.00001 -0.00036 -0.00026 -0.00062 -3.00443 D4 1.17825 0.00001 0.00103 -0.00132 -0.00029 1.17796 D5 -2.98960 -0.00001 0.00049 -0.00066 -0.00017 -2.98977 D6 -0.96677 0.00000 -0.00004 -0.00028 -0.00033 -0.96709 D7 -3.05127 0.00003 0.00076 -0.00080 -0.00006 -3.05132 D8 -0.93593 0.00002 0.00022 -0.00015 0.00006 -0.93587 D9 1.08690 0.00002 -0.00031 0.00023 -0.00009 1.08681 D10 0.83171 -0.00001 -0.00168 0.00052 -0.00116 0.83055 D11 -2.49304 0.00004 -0.00137 0.00252 0.00114 -2.49189 D12 -1.35527 0.00002 -0.00197 0.00083 -0.00116 -1.35643 D13 -1.24716 -0.00003 -0.00198 0.00028 -0.00170 -1.24887 D14 1.71127 0.00002 -0.00167 0.00227 0.00060 1.71188 D15 2.84905 0.00000 -0.00227 0.00058 -0.00171 2.84734 D16 3.03578 -0.00001 -0.00167 0.00026 -0.00141 3.03438 D17 -0.28896 0.00004 -0.00136 0.00225 0.00090 -0.28807 D18 0.84881 0.00002 -0.00196 0.00056 -0.00141 0.84740 D19 0.92134 0.00002 -0.00018 0.00049 0.00031 0.92165 D20 -1.22971 -0.00000 -0.00025 0.00011 -0.00014 -1.22985 D21 3.03173 -0.00000 -0.00022 0.00014 -0.00008 3.03165 D22 -1.16959 -0.00000 0.00023 -0.00029 -0.00007 -1.16966 D23 2.96254 -0.00002 0.00016 -0.00067 -0.00052 2.96203 D24 0.94080 -0.00002 0.00019 -0.00065 -0.00046 0.94034 D25 3.04388 0.00002 0.00076 -0.00052 0.00024 3.04412 D26 0.89284 -0.00000 0.00069 -0.00090 -0.00022 0.89262 D27 -1.12891 -0.00000 0.00072 -0.00088 -0.00016 -1.12907 D28 -0.92080 0.00001 0.00020 0.00160 0.00179 -0.91901 D29 1.19178 -0.00000 -0.00017 0.00176 0.00159 1.19337 D30 -3.05524 -0.00002 -0.00047 0.00176 0.00129 -3.05396 D31 1.22396 0.00002 0.00032 0.00197 0.00230 1.22625 D32 -2.94665 0.00001 -0.00005 0.00214 0.00209 -2.94456 D33 -0.91048 -0.00000 -0.00035 0.00214 0.00179 -0.90870 D34 -3.03987 0.00002 0.00021 0.00188 0.00209 -3.03778 D35 -0.92729 0.00001 -0.00016 0.00205 0.00189 -0.92540 D36 1.10888 -0.00000 -0.00046 0.00205 0.00158 1.11046 D37 0.80208 -0.00002 -0.00051 -0.00244 -0.00294 0.79914 D38 2.96709 -0.00003 -0.00075 -0.00160 -0.00236 2.96473 D39 -1.16525 -0.00003 -0.00056 -0.00135 -0.00192 -1.16716 D40 -1.32844 0.00000 0.00020 -0.00297 -0.00276 -1.33120 D41 0.83656 -0.00001 -0.00004 -0.00213 -0.00217 0.83439 D42 2.98742 -0.00001 0.00015 -0.00188 -0.00173 2.98568 D43 2.94630 0.00001 0.00044 -0.00282 -0.00236 2.94394 D44 -1.17187 -0.00001 0.00020 -0.00198 -0.00178 -1.17366 D45 0.97898 -0.00001 0.00039 -0.00173 -0.00134 0.97764 D46 -0.77644 0.00002 0.00159 0.00123 0.00282 -0.77362 D47 2.54969 -0.00001 0.00153 -0.00085 0.00064 2.55033 D48 1.35323 -0.00004 0.00050 0.00056 0.00106 1.35430 D49 -2.94162 0.00004 0.00138 0.00061 0.00202 -2.93960 D50 0.38451 0.00001 0.00133 -0.00146 -0.00016 0.38435 D51 -0.81195 -0.00002 0.00029 -0.00005 0.00027 -0.81168 D52 1.26145 0.00006 0.00274 0.00027 0.00301 1.26447 D53 -1.69561 0.00003 0.00269 -0.00181 0.00083 -1.69477 D54 -2.89206 0.00001 0.00165 -0.00040 0.00126 -2.89080 D55 -3.05868 -0.00000 -0.00242 -0.00006 -0.00249 -3.06117 D56 1.02824 -0.00001 -0.00192 -0.00097 -0.00289 1.02536 D57 -1.00579 0.00000 -0.00251 -0.00049 -0.00300 -1.00879 D58 -0.91595 -0.00001 -0.00210 0.00103 -0.00109 -0.91704 D59 -3.11221 -0.00002 -0.00159 0.00012 -0.00149 -3.11370 D60 1.13694 -0.00000 -0.00218 0.00060 -0.00159 1.13534 D61 1.08530 -0.00004 -0.00359 0.00045 -0.00315 1.08215 D62 -1.11095 -0.00005 -0.00309 -0.00046 -0.00355 -1.11451 D63 3.13819 -0.00003 -0.00368 0.00002 -0.00366 3.13453 D64 0.86875 0.00000 -0.00304 -0.00115 -0.00419 0.86455 D65 3.00803 0.00001 -0.00290 -0.00117 -0.00408 3.00395 D66 -1.19839 -0.00001 -0.00319 -0.00097 -0.00416 -1.20254 D67 -1.16562 -0.00002 -0.00372 -0.00119 -0.00490 -1.17052 D68 0.97367 -0.00002 -0.00358 -0.00121 -0.00479 0.96888 D69 3.05044 -0.00003 -0.00386 -0.00101 -0.00487 3.04557 D70 3.02792 0.00000 -0.00240 -0.00132 -0.00372 3.02420 D71 -1.11598 0.00001 -0.00227 -0.00134 -0.00361 -1.11959 D72 0.96079 -0.00000 -0.00255 -0.00114 -0.00369 0.95710 D73 -2.74573 -0.00005 -0.00194 -0.00153 -0.00345 -2.74918 D74 -0.14727 -0.00003 -0.00121 -0.00276 -0.00394 -0.15122 D75 0.21190 0.00000 -0.00172 0.00052 -0.00115 0.21076 D76 2.81036 0.00002 -0.00098 -0.00071 -0.00164 2.80872 D77 -0.27344 0.00000 0.00299 0.00080 0.00380 -0.26964 D78 -2.47202 -0.00000 0.00492 0.00004 0.00496 -2.46706 D79 1.86290 -0.00001 0.00431 0.00029 0.00459 1.86750 D80 -2.87074 0.00002 0.00185 0.00237 0.00425 -2.86648 D81 1.21387 0.00001 0.00378 0.00161 0.00542 1.21929 D82 -0.73439 -0.00000 0.00317 0.00186 0.00505 -0.72934 D83 1.33954 0.00004 0.00340 0.00193 0.00535 1.34489 D84 -0.85903 0.00004 0.00534 0.00117 0.00652 -0.85252 D85 -2.80730 0.00003 0.00473 0.00142 0.00615 -2.80115 D86 -0.27049 -0.00003 -0.00374 -0.00119 -0.00494 -0.27543 D87 -2.45972 -0.00003 -0.00366 -0.00132 -0.00498 -2.46470 D88 1.79290 -0.00001 -0.00372 -0.00124 -0.00497 1.78793 D89 1.89795 -0.00002 -0.00555 -0.00045 -0.00599 1.89195 D90 -0.29128 -0.00002 -0.00546 -0.00057 -0.00603 -0.29731 D91 -2.32185 -0.00000 -0.00552 -0.00050 -0.00602 -2.32787 D92 -2.35937 -0.00005 -0.00580 -0.00059 -0.00638 -2.36576 D93 1.73458 -0.00004 -0.00572 -0.00071 -0.00643 1.72816 D94 -0.29598 -0.00003 -0.00578 -0.00064 -0.00642 -0.30240 D95 0.86224 0.00002 0.00330 0.00034 0.00362 0.86587 D96 3.10241 0.00002 0.00201 0.00142 0.00342 3.10583 D97 -1.17026 0.00002 0.00349 0.00068 0.00416 -1.16610 D98 3.04803 -0.00000 0.00294 0.00007 0.00301 3.05104 D99 -0.99499 0.00000 0.00164 0.00115 0.00280 -0.99219 D100 1.01553 0.00000 0.00313 0.00042 0.00354 1.01907 D101 -1.20428 -0.00000 0.00337 0.00007 0.00343 -1.20085 D102 1.03589 0.00000 0.00207 0.00115 0.00322 1.03911 D103 3.04641 0.00000 0.00356 0.00041 0.00396 3.05037 D104 -3.08445 0.00001 -0.00081 -0.00087 -0.00166 -3.08612 D105 1.08056 0.00002 -0.00070 -0.00070 -0.00139 1.07917 D106 -0.94396 0.00002 -0.00103 -0.00029 -0.00132 -0.94528 D107 0.97973 -0.00000 0.00011 -0.00105 -0.00095 0.97878 D108 -1.13845 0.00001 0.00022 -0.00089 -0.00068 -1.13913 D109 3.12022 0.00001 -0.00011 -0.00048 -0.00060 3.11962 D110 -1.05082 -0.00000 -0.00058 -0.00082 -0.00140 -1.05222 D111 3.11419 0.00000 -0.00048 -0.00065 -0.00113 3.11306 D112 1.08967 0.00001 -0.00081 -0.00025 -0.00105 1.08862 D113 -0.93282 -0.00001 -0.00486 0.00134 -0.00352 -0.93634 D114 1.12565 -0.00000 -0.00505 0.00143 -0.00361 1.12204 D115 -3.05359 -0.00001 -0.00416 0.00084 -0.00331 -3.05690 D116 3.12362 0.00001 -0.00344 0.00045 -0.00299 3.12064 D117 -1.10109 0.00002 -0.00362 0.00055 -0.00308 -1.10417 D118 1.00285 0.00001 -0.00273 -0.00004 -0.00277 1.00007 D119 1.09642 -0.00001 -0.00461 0.00106 -0.00355 1.09287 D120 -3.12830 -0.00000 -0.00480 0.00116 -0.00364 -3.13194 D121 -1.02436 -0.00001 -0.00390 0.00056 -0.00334 -1.02770 D122 -3.12652 -0.00002 0.00119 -0.00069 0.00050 -3.12602 D123 1.12876 -0.00001 0.00148 -0.00073 0.00075 1.12952 D124 -0.98931 -0.00001 0.00140 -0.00070 0.00071 -0.98860 D125 1.02275 0.00000 0.00173 -0.00090 0.00082 1.02358 D126 -1.00515 0.00001 0.00202 -0.00094 0.00108 -1.00407 D127 -3.12322 0.00001 0.00194 -0.00091 0.00103 -3.12219 D128 -1.00692 -0.00000 0.00184 -0.00083 0.00101 -1.00591 D129 -3.03482 0.00001 0.00213 -0.00087 0.00126 -3.03356 D130 1.13029 0.00001 0.00205 -0.00084 0.00121 1.13151 D131 0.94885 -0.00000 0.00069 0.00040 0.00109 0.94995 D132 -1.16160 0.00000 0.00114 -0.00003 0.00111 -1.16048 D133 3.08053 0.00000 0.00109 -0.00009 0.00100 3.08153 D134 3.07569 -0.00001 0.00077 0.00029 0.00106 3.07675 D135 0.96524 -0.00000 0.00122 -0.00014 0.00108 0.96632 D136 -1.07581 -0.00001 0.00116 -0.00021 0.00096 -1.07485 D137 -1.16582 -0.00000 0.00076 0.00030 0.00106 -1.16476 D138 3.00692 -0.00000 0.00121 -0.00013 0.00108 3.00800 D139 0.96586 -0.00000 0.00115 -0.00019 0.00096 0.96682 D140 -0.94759 0.00000 -0.00120 0.00028 -0.00092 -0.94851 D141 1.16129 0.00001 -0.00113 0.00018 -0.00095 1.16034 D142 -3.07767 0.00000 -0.00106 -0.00002 -0.00108 -3.07875 D143 1.16452 0.00000 -0.00137 0.00062 -0.00075 1.16377 D144 -3.00979 0.00001 -0.00130 0.00052 -0.00078 -3.01057 D145 -0.96556 0.00001 -0.00123 0.00032 -0.00091 -0.96648 D146 -3.08509 -0.00000 -0.00129 0.00060 -0.00069 -3.08578 D147 -0.97622 0.00000 -0.00122 0.00050 -0.00072 -0.97694 D148 1.06801 0.00000 -0.00115 0.00030 -0.00085 1.06715 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.014551 0.001800 NO RMS Displacement 0.002855 0.001200 NO Predicted change in Energy=-2.691836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072423 -0.021294 -0.111251 2 6 0 -0.039783 -0.019574 1.426343 3 6 0 1.340738 0.064051 2.084442 4 6 0 2.168947 1.243817 1.552489 5 6 0 2.300246 1.306213 -0.000498 6 6 0 0.952737 1.076325 -0.626246 7 6 0 0.592251 1.762037 -1.875460 8 6 0 1.616813 2.489189 -2.707655 9 6 0 2.971438 2.798165 -2.016952 10 6 0 2.933169 2.660424 -0.473553 11 6 0 4.338246 2.938267 0.104180 12 1 0 4.325225 2.866177 1.196444 13 1 0 5.052521 2.186125 -0.256839 14 6 0 4.842322 4.332612 -0.305814 15 1 0 5.845143 4.491619 0.105655 16 1 0 4.195444 5.098758 0.144535 17 6 0 4.856392 4.502598 -1.829387 18 6 0 3.480626 4.193407 -2.431244 19 1 0 2.752826 4.948979 -2.099525 20 1 0 3.519108 4.255989 -3.526215 21 1 0 5.605806 3.828429 -2.267691 22 1 0 5.159643 5.520580 -2.097616 23 1 0 2.277146 3.450305 -0.082275 24 1 0 3.701794 2.066332 -2.386696 25 1 0 1.150099 3.402045 -3.095527 26 1 0 1.775169 1.854408 -3.591550 27 1 0 -0.233510 1.317330 -2.429708 28 35 0 -0.366860 2.974339 -0.504233 29 6 0 3.149494 0.083031 -0.510367 30 1 0 2.795460 -0.861896 -0.096108 31 1 0 3.161339 -0.004310 -1.600690 32 1 0 4.178734 0.231526 -0.175024 33 1 0 1.715391 2.187138 1.884133 34 1 0 3.172917 1.208931 1.983657 35 1 0 1.880241 -0.879812 1.937706 36 1 0 1.224700 0.176553 3.167862 37 1 0 -0.654486 0.840421 1.719899 38 1 0 -0.574985 -0.919264 1.744098 39 1 0 0.551105 -0.957667 -0.442310 40 1 0 -0.909284 0.010790 -0.593862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541684 0.000000 3 C 2.537119 1.531642 0.000000 4 C 2.960397 2.547658 1.536473 0.000000 5 C 2.595715 3.044557 2.609712 1.559776 0.000000 6 C 1.498313 2.529667 2.919430 2.500821 1.503393 7 C 2.561820 3.804669 4.373123 3.808590 2.576918 8 C 3.927974 5.111570 5.377890 4.472654 3.032361 9 C 4.470496 5.372466 5.191916 3.975035 2.596634 10 C 3.937860 4.430625 3.977477 2.587597 1.567884 11 C 5.196408 5.446474 4.600827 3.110405 2.613045 12 H 5.304138 5.237720 4.188987 2.721830 2.822534 13 H 5.449337 5.799119 4.874641 3.532225 2.900857 14 C 6.461136 6.765858 6.016229 4.487859 3.964146 15 H 7.330602 7.531762 6.618808 5.114290 4.767009 16 H 6.578728 6.765908 6.104167 4.577073 4.242194 17 C 6.804701 7.417705 6.883210 5.411017 4.482811 18 C 5.895924 6.709953 6.482447 5.127447 3.954455 19 H 5.986770 6.702010 6.584990 5.235108 4.228533 20 H 6.468134 7.448085 7.334651 6.057173 4.755784 21 H 7.077352 7.766961 7.162569 5.752042 4.735869 22 H 7.780605 8.375299 7.864308 6.368534 5.507717 23 H 4.112620 4.436683 4.127740 2.748227 2.145776 24 H 4.765308 5.734952 5.438271 4.306197 2.869853 25 H 4.667605 5.794014 6.165275 5.224945 3.910825 26 H 4.304658 5.655538 5.967495 5.195096 3.670406 27 H 2.694578 4.085825 4.942318 4.651354 3.510143 28 Br 3.053068 3.577376 4.252870 3.695284 3.185883 29 C 3.104600 3.732675 3.163067 2.562083 1.573963 30 H 2.849872 3.326554 2.779998 2.746710 2.225999 31 H 3.429303 4.405717 4.110895 3.533440 2.240438 32 H 4.114580 4.519216 3.631453 2.836948 2.171203 33 H 3.399717 2.856534 2.165176 1.097978 2.161000 34 H 3.938929 3.484433 2.162820 1.093197 2.169768 35 H 2.864173 2.165178 1.097029 2.177508 2.951566 36 H 3.481303 2.161082 1.095409 2.154086 3.531493 37 H 2.150363 1.097099 2.171764 2.857015 3.450678 38 H 2.160511 1.094006 2.180077 3.499256 4.032780 39 H 1.102511 2.172793 2.837588 3.382776 2.894797 40 H 1.094391 2.199586 3.498392 3.950023 3.511593 6 7 8 9 10 6 C 0.000000 7 C 1.469927 0.000000 8 C 2.601816 1.506993 0.000000 9 C 2.995655 2.598867 1.551626 0.000000 10 C 2.540629 2.872688 2.598716 1.550006 0.000000 11 C 3.932178 4.397155 3.938818 2.527251 1.544414 12 H 4.230773 4.958913 4.766509 3.487590 2.183815 13 H 4.263372 4.763800 4.231127 2.793475 2.182562 14 C 5.082809 5.209102 4.423907 2.963566 2.543464 15 H 6.011285 6.242461 5.459232 3.953661 3.488317 16 H 5.223908 5.310093 4.646954 3.385697 2.814400 17 C 5.331549 5.069092 3.914082 2.548200 2.988424 18 C 4.400505 3.816172 2.540583 1.541950 2.546036 19 H 4.517557 3.856798 2.776854 2.163472 2.813147 20 H 5.010623 4.184648 2.722195 2.168655 3.493980 21 H 5.649731 5.436869 4.230743 2.839755 3.424347 22 H 6.293996 5.919212 4.702459 3.493750 3.971808 23 H 2.772317 2.984063 2.872700 2.156456 1.098807 24 H 3.411248 3.165946 2.151503 1.098048 2.145657 25 H 3.397833 2.118817 1.096163 2.201198 3.256392 26 H 3.174088 2.086335 1.099679 2.191140 3.422357 27 H 2.172036 1.089420 2.207760 3.554565 3.957057 28 Br 2.314883 2.066358 3.004231 3.669276 3.315068 29 C 2.413669 3.349930 3.600942 3.110218 2.586717 30 H 2.726421 3.860731 4.408986 4.137229 3.545161 31 H 2.644850 3.129807 3.135039 2.839578 2.902293 32 H 3.365165 4.254034 4.251435 3.381997 2.745923 33 H 2.849131 3.946732 4.602768 4.143606 2.695490 34 H 3.429049 4.675313 5.105775 4.309424 2.863947 35 H 3.355680 4.814407 5.744471 5.509768 4.410907 36 H 3.908812 5.324364 6.326432 6.066815 4.727408 37 H 2.853632 3.915398 5.242183 5.562747 4.582021 38 H 3.454684 4.653280 6.019937 6.367252 5.480811 39 H 2.081410 3.074476 4.260087 4.737488 4.331950 40 H 2.145585 2.638933 4.122105 4.985444 4.668991 11 12 13 14 15 11 C 0.000000 12 H 1.094718 0.000000 13 H 1.098290 1.761665 0.000000 14 C 1.538305 2.162082 2.157311 0.000000 15 H 2.164173 2.478313 2.464743 1.095555 0.000000 16 H 2.165581 2.471391 3.062534 1.099202 1.758305 17 C 2.540529 3.480757 2.806675 1.533091 2.173048 18 C 2.956225 3.954113 3.350832 2.528052 3.480766 19 H 3.378289 4.204036 4.039487 2.821932 3.825496 20 H 3.948056 4.988478 4.162272 3.482491 4.319310 21 H 2.832820 3.816549 2.654583 2.164733 2.475859 22 H 3.491553 4.311953 3.810319 2.173135 2.526475 23 H 2.131920 2.484141 3.054723 2.721867 3.721593 24 H 2.714739 3.723884 2.524897 3.281295 4.085068 25 H 4.540650 5.365594 4.976496 4.720271 5.786033 26 H 4.626288 5.518275 4.687363 5.132736 6.098271 27 H 5.472566 6.027435 5.780855 6.274306 7.311238 28 Br 4.744417 4.991960 5.481986 5.387007 6.423635 29 C 3.153280 3.470079 2.847594 4.578913 5.204004 30 H 4.106281 4.231950 3.796128 5.587176 6.164528 31 H 3.598674 4.173522 3.190691 4.828177 5.507068 32 H 2.725774 2.973847 2.142581 4.156484 4.583023 33 H 3.257575 2.783028 3.964871 4.379112 5.052571 34 H 2.807317 2.166560 3.083447 4.217341 4.630737 35 H 4.897074 4.534297 4.927409 6.401302 6.923087 36 H 5.167919 4.553441 5.515358 6.513558 7.024628 37 H 5.651450 5.401409 6.187758 6.820103 7.627727 38 H 6.458306 6.216232 6.731717 7.818666 8.554542 39 H 5.460714 5.617053 5.493686 6.813239 7.617207 40 H 6.049294 6.225634 6.355217 7.200144 8.135689 16 17 18 19 20 16 H 0.000000 17 C 2.165324 0.000000 18 C 2.822280 1.533155 0.000000 19 H 2.671963 2.167307 1.100282 0.000000 20 H 3.826499 2.174481 1.097432 1.761496 0.000000 21 H 3.069477 1.099197 2.162486 3.069756 2.474065 22 H 2.476864 1.095534 2.166055 2.473762 2.516236 23 H 2.539430 3.288196 2.741938 2.557654 3.748642 24 H 3.980758 2.753013 2.139006 3.048387 2.475171 25 H 4.759303 4.068285 2.549291 2.440033 2.554783 26 H 5.508346 4.428551 3.118623 3.571880 2.968700 27 H 6.367225 6.034353 4.697513 4.713396 4.890826 28 Br 5.074315 5.601247 4.472432 4.022015 5.086821 29 C 5.165310 4.917915 4.549133 5.134221 5.161931 30 H 6.127582 6.002457 5.610562 6.146688 6.203390 31 H 5.491492 4.820552 4.290990 4.995077 4.688900 32 H 4.877740 4.630140 4.612417 5.290679 5.278436 33 H 4.201713 5.386787 5.075791 4.957174 6.066746 34 H 4.422520 5.312404 5.337896 5.553091 6.305799 35 H 6.657246 7.212406 6.883786 7.143910 7.675726 36 H 6.495685 7.541641 7.250815 7.270254 8.168034 37 H 6.643571 7.508579 6.750827 6.563386 7.523743 38 H 7.844245 8.465591 7.747314 7.764280 8.445178 39 H 7.092664 7.090415 6.250722 6.517854 6.745496 40 H 7.245060 7.412549 6.335738 6.329596 6.799343 21 22 23 24 25 21 H 0.000000 22 H 1.758227 0.000000 23 H 3.999874 4.081228 0.000000 24 H 2.597000 3.760415 3.042262 0.000000 25 H 4.551971 4.643325 3.217491 2.966095 0.000000 26 H 4.508119 5.208390 3.887657 2.282207 1.741244 27 H 6.358417 6.845706 4.045172 4.006179 2.589155 28 Br 6.285856 6.290027 2.719441 4.574067 3.032969 29 C 4.811409 6.010574 3.504681 2.785521 4.657949 30 H 5.883278 7.094463 4.343261 3.826586 5.466710 31 H 4.594583 5.896148 3.875789 2.279793 4.228815 32 H 4.399261 5.712498 3.739676 2.912985 5.268222 33 H 5.921723 6.231294 2.403731 4.711727 5.156798 34 H 5.554699 6.260526 3.177143 4.484957 5.890641 35 H 7.330261 8.246412 4.794556 5.540602 6.648371 36 H 7.878802 8.471580 4.731648 6.368703 7.045524 37 H 8.001270 8.383401 4.319004 6.110987 5.745152 38 H 8.765683 9.440144 5.528419 6.653426 6.713538 39 H 7.196439 8.120736 4.747533 4.780382 5.138622 40 H 7.734498 8.333723 4.716494 5.357382 4.690415 26 27 28 29 30 26 H 0.000000 27 H 2.381831 0.000000 28 Br 3.920977 2.543800 0.000000 29 C 3.810543 4.080696 4.552411 0.000000 30 H 4.542843 4.401065 4.988340 1.090797 0.000000 31 H 3.056113 3.736175 4.745814 1.093880 1.770054 32 H 4.481465 5.072520 5.319194 1.092630 1.765006 33 H 5.486109 4.812900 3.264926 3.495361 3.792692 34 H 5.783881 5.576136 4.672931 2.736487 2.959092 35 H 6.169252 5.326320 5.085962 2.920810 2.230324 36 H 6.986263 5.895807 4.883130 4.152463 3.768177 37 H 5.928144 4.198083 3.095658 4.474147 4.254162 38 H 6.456440 4.747590 4.500939 4.467544 3.840514 39 H 4.395886 3.121055 4.038214 2.799877 2.272919 40 H 4.426211 2.352455 3.014114 4.060279 3.838550 31 32 33 34 35 31 H 0.000000 32 H 1.767268 0.000000 33 H 4.363164 3.759335 0.000000 34 H 3.784129 2.574275 1.758174 0.000000 35 H 3.863672 3.313875 3.071844 2.456821 0.000000 36 H 5.149988 4.461415 2.435404 2.502738 1.748978 37 H 5.128392 5.226997 2.730740 3.854139 3.071072 38 H 5.097535 5.254064 3.862015 4.316639 2.463164 39 H 3.010658 3.826920 4.081385 4.177723 2.727113 40 H 4.193317 5.109997 4.214958 4.974285 3.870848 36 37 38 39 40 36 H 0.000000 37 H 2.463465 0.000000 38 H 2.542987 1.761645 0.000000 39 H 3.843636 3.059693 2.459662 0.000000 40 H 4.328041 2.471174 2.538270 1.758867 0.000000 Stoichiometry C15H24Br(1+) Framework group C1[X(C15H24Br)] Deg. of freedom 114 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 -2.626531 0.293790 0.960967 2 6 0 -3.258940 1.095620 -0.193986 3 6 0 -2.399441 2.307808 -0.565183 4 6 0 -0.938890 1.922082 -0.845821 5 6 0 -0.251610 1.090429 0.280634 6 6 0 -1.177139 -0.006418 0.728419 7 6 0 -0.632582 -1.302615 1.157391 8 6 0 0.837901 -1.498943 1.422269 9 6 0 1.788707 -0.401640 0.875058 10 6 0 1.134517 0.523035 -0.183019 11 6 0 2.146979 1.604456 -0.619672 12 1 0 1.708502 2.254656 -1.383468 13 1 0 2.409018 2.245311 0.232902 14 6 0 3.434592 0.969845 -1.172578 15 1 0 4.136131 1.761558 -1.457666 16 1 0 3.199520 0.415551 -2.092222 17 6 0 4.080877 0.024270 -0.153475 18 6 0 3.082225 -1.035896 0.325382 19 1 0 2.822223 -1.703826 -0.509416 20 1 0 3.535833 -1.666448 1.100625 21 1 0 4.439578 0.603163 0.709340 22 1 0 4.960658 -0.462707 -0.588256 23 1 0 0.926469 -0.083001 -1.075664 24 1 0 2.077121 0.233985 1.722707 25 1 0 1.118298 -2.490977 1.049684 26 1 0 0.927924 -1.571204 2.515872 27 1 0 -1.304166 -1.914286 1.758781 28 35 0 -1.190361 -1.764012 -0.778024 29 6 0 -0.090253 1.977145 1.571006 30 1 0 -1.020919 2.476847 1.843031 31 1 0 0.259902 1.409998 2.438363 32 1 0 0.652770 2.747888 1.352573 33 1 0 -0.888415 1.331800 -1.770253 34 1 0 -0.348987 2.826306 -1.017495 35 1 0 -2.450844 3.058390 0.233227 36 1 0 -2.812588 2.791462 -1.456984 37 1 0 -3.362623 0.424025 -1.055285 38 1 0 -4.268202 1.401321 0.097196 39 1 0 -2.654350 0.896840 1.883510 40 1 0 -3.182710 -0.624022 1.175395 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6012712 0.3607905 0.2832553 Standard basis: 6-31G(d) (6D, 7F) There are 303 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 599 primitive gaussians, 303 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1662.4931299735 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 303 RedAO= T EigKep= 7.20D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556291/Gau-32474.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 -0.000129 0.000477 Ang= 0.06 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) = -3157.51278330 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0069 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 -0.000020568 0.000013674 0.000003200 2 6 -0.000035929 0.000017967 -0.000034815 3 6 0.000028514 -0.000016755 -0.000021719 4 6 0.000024778 0.000031860 -0.000053551 5 6 -0.000144667 0.000087217 0.000089322 6 6 0.000122646 -0.000209942 0.000095031 7 6 0.000047750 0.000107302 -0.000189282 8 6 0.000006990 0.000058128 0.000042138 9 6 -0.000055569 -0.000083161 0.000092349 10 6 0.000034578 0.000076288 -0.000094338 11 6 -0.000059567 -0.000029556 -0.000003934 12 1 -0.000012966 -0.000024693 0.000015226 13 1 0.000027116 -0.000005962 -0.000013814 14 6 -0.000010477 -0.000000513 0.000023251 15 1 0.000005635 -0.000005716 0.000014035 16 1 0.000004692 0.000017493 -0.000008385 17 6 -0.000011080 -0.000012677 -0.000037131 18 6 0.000033095 -0.000010634 -0.000005508 19 1 -0.000004469 0.000012417 0.000014382 20 1 -0.000011680 -0.000009878 -0.000009475 21 1 0.000011911 0.000008245 0.000010522 22 1 -0.000010129 0.000014697 -0.000014766 23 1 -0.000022346 0.000001722 0.000029422 24 1 0.000009253 -0.000024030 -0.000002626 25 1 -0.000001449 -0.000002856 0.000013797 26 1 0.000015053 0.000020061 -0.000047463 27 1 -0.000034925 -0.000040539 0.000046230 28 35 -0.000033346 0.000103649 0.000024044 29 6 0.000055819 -0.000035674 -0.000012855 30 1 -0.000029706 0.000003862 0.000026933 31 1 0.000012987 -0.000019959 -0.000022072 32 1 0.000018710 0.000016809 -0.000020780 33 1 0.000000477 0.000000357 -0.000003060 34 1 0.000020335 -0.000014147 0.000018103 35 1 -0.000008140 -0.000000812 -0.000011138 36 1 -0.000004857 0.000016631 0.000018862 37 1 0.000013694 -0.000017844 0.000000470 38 1 0.000014811 -0.000026898 0.000022644 39 1 0.000003997 -0.000010331 0.000034396 40 1 -0.000000973 -0.000005804 -0.000027649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209942 RMS 0.000045856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132985 RMS 0.000019551 Search for a local minimum. Step number 12 out of a maximum of 240 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 7 8 9 10 11 12 DE= -4.00D-06 DEPred=-2.69D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 2.2660D+00 1.0472D-01 Trust test= 1.49D+00 RLast= 3.49D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00174 0.00280 0.00467 0.00482 0.00524 Eigenvalues --- 0.00584 0.00677 0.00898 0.00973 0.01599 Eigenvalues --- 0.01791 0.01926 0.02297 0.02546 0.03078 Eigenvalues --- 0.03237 0.03378 0.03628 0.03766 0.03904 Eigenvalues --- 0.04072 0.04142 0.04238 0.04580 0.04646 Eigenvalues --- 0.04705 0.04785 0.04812 0.04884 0.04926 Eigenvalues --- 0.04975 0.05175 0.05283 0.05321 0.05554 Eigenvalues --- 0.05680 0.05737 0.05772 0.06010 0.06762 Eigenvalues --- 0.06952 0.08065 0.08081 0.08121 0.08163 Eigenvalues --- 0.08189 0.08231 0.08284 0.08406 0.08593 Eigenvalues --- 0.08653 0.08959 0.09057 0.09956 0.10467 Eigenvalues --- 0.11192 0.11713 0.12064 0.12157 0.13437 Eigenvalues --- 0.13699 0.14463 0.15342 0.15744 0.16010 Eigenvalues --- 0.16055 0.16432 0.17069 0.17538 0.19107 Eigenvalues --- 0.20076 0.20573 0.22170 0.23763 0.26091 Eigenvalues --- 0.26742 0.27161 0.27245 0.27649 0.27997 Eigenvalues --- 0.28124 0.28378 0.28701 0.28731 0.28826 Eigenvalues --- 0.29200 0.29589 0.30202 0.31244 0.31840 Eigenvalues --- 0.31870 0.31879 0.31895 0.31907 0.31941 Eigenvalues --- 0.31953 0.31963 0.31989 0.32003 0.32009 Eigenvalues --- 0.32064 0.32105 0.32109 0.32127 0.32161 Eigenvalues --- 0.32186 0.32196 0.32218 0.32414 0.32641 Eigenvalues --- 0.33246 0.33280 0.35404 0.39544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.79983876D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41072 -0.27326 -0.16710 0.00599 0.01246 RFO-DIIS coefs: 0.01384 0.01049 -0.01314 Iteration 1 RMS(Cart)= 0.00191731 RMS(Int)= 0.00000937 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000915 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91336 -0.00001 -0.00032 0.00017 -0.00015 2.91321 R2 2.83140 0.00002 0.00037 -0.00019 0.00018 2.83158 R3 2.08344 -0.00000 0.00008 -0.00003 0.00005 2.08349 R4 2.06810 0.00001 0.00000 0.00002 0.00003 2.06813 R5 2.89438 0.00001 0.00003 0.00004 0.00006 2.89445 R6 2.07322 -0.00002 0.00009 -0.00012 -0.00003 2.07319 R7 2.06737 0.00002 0.00006 0.00001 0.00007 2.06745 R8 2.90351 0.00000 0.00008 -0.00003 0.00004 2.90356 R9 2.07308 -0.00000 0.00008 -0.00006 0.00001 2.07310 R10 2.07002 0.00002 0.00002 0.00004 0.00006 2.07008 R11 2.94755 -0.00006 -0.00039 0.00004 -0.00034 2.94720 R12 2.07488 -0.00000 0.00007 -0.00004 0.00003 2.07491 R13 2.06584 0.00003 0.00005 0.00002 0.00007 2.06591 R14 2.84100 -0.00005 -0.00091 0.00008 -0.00083 2.84017 R15 2.96287 -0.00003 0.00022 -0.00014 0.00009 2.96296 R16 2.97436 0.00007 0.00052 0.00006 0.00058 2.97494 R17 2.77776 0.00013 -0.00151 0.00146 -0.00004 2.77772 R18 4.37449 0.00008 0.00133 0.00071 0.00201 4.37651 R19 2.84780 -0.00002 0.00017 0.00006 0.00023 2.84803 R20 2.05871 0.00002 -0.00004 0.00007 0.00003 2.05874 R21 3.90485 0.00003 0.00094 -0.00059 0.00039 3.90524 R22 2.93215 -0.00004 -0.00021 0.00000 -0.00021 2.93194 R23 2.07145 -0.00001 0.00013 -0.00012 0.00000 2.07145 R24 2.07809 0.00003 -0.00006 0.00008 0.00001 2.07810 R25 2.92909 -0.00006 -0.00016 -0.00016 -0.00033 2.92875 R26 2.91386 -0.00000 -0.00009 0.00009 0.00000 2.91387 R27 2.07501 0.00002 0.00010 -0.00000 0.00010 2.07511 R28 2.91852 -0.00005 -0.00009 -0.00006 -0.00015 2.91837 R29 2.07644 0.00002 0.00014 -0.00003 0.00011 2.07656 R30 2.06872 0.00002 0.00007 -0.00002 0.00005 2.06876 R31 2.07547 0.00003 -0.00002 0.00007 0.00005 2.07552 R32 2.90698 0.00002 -0.00008 0.00005 -0.00003 2.90695 R33 2.07030 0.00001 0.00006 -0.00002 0.00004 2.07034 R34 2.07719 0.00001 0.00006 -0.00003 0.00003 2.07723 R35 2.89712 0.00003 -0.00015 0.00013 -0.00002 2.89710 R36 2.89724 -0.00001 0.00001 -0.00005 -0.00004 2.89720 R37 2.07718 -0.00000 0.00008 -0.00005 0.00003 2.07721 R38 2.07026 0.00001 0.00004 0.00000 0.00004 2.07030 R39 2.07923 0.00002 0.00002 0.00002 0.00004 2.07928 R40 2.07385 0.00001 0.00005 -0.00002 0.00003 2.07388 R41 2.06131 0.00002 -0.00001 0.00004 0.00004 2.06134 R42 2.06713 0.00002 0.00003 0.00003 0.00007 2.06720 R43 2.06477 0.00001 0.00001 0.00002 0.00003 2.06480 A1 1.96573 -0.00001 -0.00001 -0.00012 -0.00012 1.96562 A2 1.90925 -0.00002 0.00007 -0.00031 -0.00025 1.90900 A3 1.95465 0.00002 0.00018 0.00014 0.00031 1.95496 A4 1.83783 0.00001 0.00002 0.00006 0.00008 1.83791 A5 1.93263 0.00000 -0.00016 0.00015 -0.00003 1.93260 A6 1.85662 0.00000 -0.00010 0.00008 -0.00001 1.85661 A7 1.94227 -0.00001 0.00014 -0.00009 0.00004 1.94231 A8 1.88443 0.00001 0.00021 -0.00008 0.00013 1.88457 A9 1.90114 0.00002 -0.00006 0.00013 0.00008 1.90122 A10 1.92543 -0.00001 -0.00012 0.00007 -0.00004 1.92539 A11 1.94019 -0.00001 0.00004 -0.00023 -0.00019 1.93999 A12 1.86798 0.00000 -0.00022 0.00021 -0.00001 1.86796 A13 1.95953 0.00001 0.00001 0.00014 0.00015 1.95967 A14 1.91645 -0.00001 0.00021 -0.00030 -0.00009 1.91636 A15 1.91250 -0.00000 -0.00010 0.00009 -0.00000 1.91250 A16 1.92755 0.00000 0.00011 -0.00010 0.00001 1.92756 A17 1.89723 -0.00001 -0.00014 0.00004 -0.00010 1.89713 A18 1.84705 0.00001 -0.00010 0.00013 0.00003 1.84708 A19 2.00512 -0.00002 0.00025 -0.00026 -0.00000 2.00512 A20 1.90969 0.00001 -0.00018 0.00018 -0.00001 1.90968 A21 1.91132 -0.00001 0.00007 -0.00013 -0.00006 1.91126 A22 1.87668 0.00000 -0.00008 0.00006 -0.00002 1.87667 A23 1.89301 0.00001 0.00000 0.00006 0.00006 1.89307 A24 1.86257 0.00000 -0.00009 0.00012 0.00004 1.86261 A25 1.91012 0.00002 0.00038 0.00005 0.00043 1.91055 A26 1.94866 -0.00001 0.00014 0.00004 0.00017 1.94883 A27 1.91438 -0.00001 0.00025 -0.00027 -0.00002 1.91435 A28 1.94799 -0.00000 -0.00011 0.00023 0.00011 1.94810 A29 1.80282 -0.00000 -0.00075 0.00004 -0.00071 1.80211 A30 1.93444 0.00001 0.00004 -0.00009 -0.00004 1.93440 A31 2.08929 0.00001 0.00016 0.00001 0.00016 2.08945 A32 2.08261 0.00002 -0.00053 0.00033 -0.00024 2.08236 A33 1.82100 0.00004 -0.00127 0.00071 -0.00056 1.82045 A34 2.09694 -0.00002 0.00064 -0.00034 0.00022 2.09717 A35 1.94296 -0.00003 0.00046 -0.00026 0.00022 1.94318 A36 2.12664 0.00001 0.00026 -0.00017 0.00007 2.12671 A37 2.01288 -0.00006 0.00019 -0.00053 -0.00031 2.01257 A38 2.01679 0.00006 0.00004 0.00025 0.00031 2.01710 A39 1.98115 -0.00002 -0.00078 0.00016 -0.00064 1.98051 A40 1.79802 0.00000 -0.00057 0.00034 -0.00022 1.79780 A41 2.03065 -0.00003 -0.00018 -0.00010 -0.00031 2.03034 A42 1.88363 0.00002 -0.00023 0.00006 -0.00016 1.88347 A43 1.83717 0.00002 0.00082 -0.00002 0.00081 1.83798 A44 1.94271 0.00001 -0.00023 0.00001 -0.00021 1.94250 A45 1.92520 -0.00000 0.00003 -0.00003 0.00000 1.92520 A46 1.83135 -0.00001 -0.00015 0.00009 -0.00006 1.83129 A47 1.98668 0.00003 -0.00044 0.00014 -0.00032 1.98636 A48 1.92717 -0.00003 -0.00026 -0.00017 -0.00041 1.92676 A49 1.87348 -0.00000 0.00026 -0.00006 0.00020 1.87368 A50 1.93489 -0.00000 0.00044 -0.00006 0.00038 1.93526 A51 1.86762 0.00000 0.00010 -0.00001 0.00010 1.86772 A52 1.86811 -0.00000 -0.00007 0.00017 0.00010 1.86821 A53 1.96834 0.00002 -0.00043 -0.00013 -0.00057 1.96777 A54 1.99301 -0.00005 -0.00021 -0.00027 -0.00047 1.99254 A55 1.84672 -0.00000 0.00006 -0.00002 0.00004 1.84676 A56 1.91138 0.00002 0.00056 -0.00009 0.00046 1.91184 A57 1.88119 0.00001 -0.00005 0.00037 0.00033 1.88152 A58 1.85525 0.00000 0.00009 0.00021 0.00029 1.85555 A59 1.92898 -0.00001 -0.00028 0.00007 -0.00022 1.92876 A60 1.92358 0.00002 0.00017 -0.00006 0.00011 1.92369 A61 1.94066 -0.00001 0.00040 -0.00010 0.00029 1.94094 A62 1.86566 -0.00000 0.00002 -0.00004 -0.00002 1.86564 A63 1.90658 0.00002 -0.00026 0.00033 0.00008 1.90667 A64 1.89655 -0.00000 -0.00006 -0.00019 -0.00025 1.89630 A65 1.90858 -0.00000 -0.00015 0.00001 -0.00014 1.90845 A66 1.90682 0.00001 -0.00002 0.00019 0.00017 1.90699 A67 1.94806 -0.00001 0.00015 -0.00025 -0.00011 1.94795 A68 1.85839 -0.00000 -0.00004 0.00003 -0.00002 1.85837 A69 1.92704 0.00001 0.00005 0.00007 0.00013 1.92717 A70 1.91270 -0.00001 -0.00000 -0.00003 -0.00004 1.91266 A71 1.93856 -0.00002 -0.00027 -0.00002 -0.00030 1.93826 A72 1.91190 -0.00001 0.00020 -0.00010 0.00010 1.91200 A73 1.92718 0.00002 -0.00004 0.00009 0.00006 1.92724 A74 1.90876 0.00002 0.00001 0.00020 0.00021 1.90897 A75 1.91736 -0.00001 0.00014 -0.00020 -0.00005 1.91731 A76 1.85830 -0.00000 -0.00003 0.00003 0.00000 1.85830 A77 1.95339 0.00001 0.00003 0.00023 0.00026 1.95365 A78 1.89857 0.00000 0.00007 -0.00012 -0.00005 1.89852 A79 1.90843 -0.00001 0.00000 -0.00011 -0.00011 1.90833 A80 1.91423 -0.00000 -0.00019 -0.00010 -0.00029 1.91394 A81 1.92700 0.00000 0.00009 0.00009 0.00018 1.92718 A82 1.85964 0.00000 -0.00001 -0.00001 -0.00002 1.85962 A83 1.95526 -0.00006 -0.00021 -0.00035 -0.00056 1.95470 A84 1.97227 0.00004 -0.00003 0.00034 0.00031 1.97258 A85 1.87886 0.00000 0.00011 -0.00011 -0.00000 1.87886 A86 1.88903 0.00001 0.00007 0.00002 0.00010 1.88913 A87 1.88274 0.00003 0.00011 0.00017 0.00028 1.88302 A88 1.88238 -0.00002 -0.00004 -0.00006 -0.00010 1.88228 D1 -0.85938 0.00001 0.00019 -0.00008 0.00011 -0.85928 D2 1.25608 0.00001 0.00027 -0.00010 0.00017 1.25624 D3 -3.00443 0.00002 0.00009 0.00018 0.00027 -3.00416 D4 1.17796 0.00001 0.00026 -0.00028 -0.00002 1.17793 D5 -2.98977 -0.00000 0.00034 -0.00029 0.00004 -2.98973 D6 -0.96709 0.00002 0.00016 -0.00002 0.00014 -0.96695 D7 -3.05132 0.00001 0.00029 -0.00029 -0.00000 -3.05133 D8 -0.93587 -0.00000 0.00037 -0.00031 0.00006 -0.93581 D9 1.08681 0.00001 0.00019 -0.00003 0.00016 1.08697 D10 0.83055 -0.00001 -0.00040 0.00020 -0.00020 0.83035 D11 -2.49189 0.00000 0.00052 0.00014 0.00066 -2.49124 D12 -1.35643 -0.00000 -0.00002 -0.00008 -0.00012 -1.35655 D13 -1.24887 0.00001 -0.00050 0.00060 0.00011 -1.24876 D14 1.71188 0.00002 0.00043 0.00054 0.00097 1.71284 D15 2.84734 0.00002 -0.00012 0.00032 0.00019 2.84753 D16 3.03438 0.00001 -0.00032 0.00040 0.00009 3.03447 D17 -0.28807 0.00002 0.00061 0.00034 0.00095 -0.28712 D18 0.84740 0.00001 0.00006 0.00012 0.00017 0.84757 D19 0.92165 0.00000 -0.00037 0.00017 -0.00020 0.92145 D20 -1.22985 -0.00000 -0.00067 0.00042 -0.00025 -1.23010 D21 3.03165 -0.00001 -0.00061 0.00038 -0.00023 3.03142 D22 -1.16966 0.00000 -0.00065 0.00028 -0.00037 -1.17003 D23 2.96203 -0.00000 -0.00095 0.00053 -0.00042 2.96161 D24 0.94034 -0.00001 -0.00089 0.00049 -0.00040 0.93994 D25 3.04412 0.00001 -0.00032 0.00012 -0.00021 3.04391 D26 0.89262 0.00000 -0.00062 0.00037 -0.00025 0.89237 D27 -1.12907 0.00000 -0.00057 0.00033 -0.00024 -1.12930 D28 -0.91901 -0.00000 0.00081 -0.00012 0.00069 -0.91832 D29 1.19337 -0.00000 0.00074 -0.00009 0.00066 1.19403 D30 -3.05396 -0.00000 0.00058 0.00009 0.00066 -3.05330 D31 1.22625 -0.00000 0.00116 -0.00048 0.00069 1.22694 D32 -2.94456 -0.00000 0.00110 -0.00045 0.00065 -2.94390 D33 -0.90870 -0.00000 0.00093 -0.00027 0.00066 -0.90804 D34 -3.03778 0.00000 0.00102 -0.00035 0.00067 -3.03711 D35 -0.92540 0.00000 0.00096 -0.00032 0.00064 -0.92476 D36 1.11046 0.00000 0.00079 -0.00015 0.00064 1.11110 D37 0.79914 -0.00000 -0.00078 0.00010 -0.00068 0.79846 D38 2.96473 0.00001 -0.00056 0.00046 -0.00011 2.96462 D39 -1.16716 -0.00000 -0.00023 0.00018 -0.00006 -1.16722 D40 -1.33120 -0.00000 -0.00066 0.00000 -0.00065 -1.33186 D41 0.83439 0.00001 -0.00043 0.00036 -0.00008 0.83430 D42 2.98568 -0.00000 -0.00011 0.00008 -0.00003 2.98565 D43 2.94394 -0.00001 -0.00052 -0.00020 -0.00072 2.94322 D44 -1.17366 -0.00000 -0.00030 0.00015 -0.00015 -1.17380 D45 0.97764 -0.00001 0.00003 -0.00012 -0.00009 0.97755 D46 -0.77362 -0.00000 0.00069 -0.00029 0.00039 -0.77322 D47 2.55033 -0.00002 -0.00009 -0.00031 -0.00042 2.54990 D48 1.35430 0.00002 -0.00056 0.00048 -0.00007 1.35423 D49 -2.93960 -0.00000 0.00031 -0.00054 -0.00021 -2.93981 D50 0.38435 -0.00002 -0.00046 -0.00055 -0.00103 0.38331 D51 -0.81168 0.00002 -0.00093 0.00024 -0.00068 -0.81236 D52 1.26447 -0.00001 0.00076 -0.00057 0.00019 1.26466 D53 -1.69477 -0.00003 -0.00002 -0.00058 -0.00062 -1.69540 D54 -2.89080 0.00002 -0.00049 0.00021 -0.00027 -2.89107 D55 -3.06117 -0.00002 -0.00054 -0.00038 -0.00092 -3.06209 D56 1.02536 -0.00003 -0.00076 0.00008 -0.00068 1.02468 D57 -1.00879 -0.00000 -0.00079 -0.00001 -0.00081 -1.00960 D58 -0.91704 -0.00000 -0.00003 -0.00012 -0.00015 -0.91719 D59 -3.11370 -0.00001 -0.00025 0.00034 0.00009 -3.11361 D60 1.13534 0.00002 -0.00028 0.00025 -0.00004 1.13530 D61 1.08215 0.00000 -0.00100 0.00001 -0.00099 1.08116 D62 -1.11451 -0.00001 -0.00122 0.00047 -0.00075 -1.11525 D63 3.13453 0.00002 -0.00125 0.00038 -0.00087 3.13366 D64 0.86455 0.00001 -0.00352 -0.00001 -0.00353 0.86102 D65 3.00395 0.00000 -0.00361 0.00001 -0.00360 3.00035 D66 -1.20254 0.00001 -0.00361 0.00006 -0.00355 -1.20609 D67 -1.17052 -0.00001 -0.00368 0.00003 -0.00365 -1.17417 D68 0.96888 -0.00001 -0.00377 0.00005 -0.00372 0.96516 D69 3.04557 -0.00001 -0.00376 0.00010 -0.00367 3.04190 D70 3.02420 -0.00001 -0.00314 -0.00022 -0.00335 3.02085 D71 -1.11959 -0.00002 -0.00323 -0.00020 -0.00342 -1.12301 D72 0.95710 -0.00001 -0.00322 -0.00015 -0.00337 0.95374 D73 -2.74918 -0.00001 -0.00189 0.00074 -0.00114 -2.75032 D74 -0.15122 0.00002 -0.00085 -0.00007 -0.00092 -0.15213 D75 0.21076 0.00001 -0.00103 0.00072 -0.00029 0.21047 D76 2.80872 0.00004 0.00001 -0.00009 -0.00006 2.80866 D77 -0.26964 0.00001 0.00314 -0.00015 0.00300 -0.26665 D78 -2.46706 0.00001 0.00379 -0.00014 0.00365 -2.46341 D79 1.86750 0.00000 0.00368 -0.00026 0.00342 1.87091 D80 -2.86648 0.00002 0.00204 0.00089 0.00295 -2.86354 D81 1.21929 0.00001 0.00269 0.00090 0.00360 1.22289 D82 -0.72934 0.00001 0.00258 0.00078 0.00337 -0.72597 D83 1.34489 -0.00000 0.00339 0.00012 0.00351 1.34841 D84 -0.85252 -0.00001 0.00403 0.00013 0.00417 -0.84835 D85 -2.80115 -0.00001 0.00393 0.00001 0.00393 -2.79722 D86 -0.27543 -0.00002 -0.00363 -0.00048 -0.00411 -0.27954 D87 -2.46470 -0.00002 -0.00367 -0.00037 -0.00404 -2.46874 D88 1.78793 -0.00001 -0.00360 -0.00044 -0.00405 1.78388 D89 1.89195 -0.00002 -0.00430 -0.00046 -0.00476 1.88719 D90 -0.29731 -0.00002 -0.00434 -0.00035 -0.00469 -0.30200 D91 -2.32787 -0.00000 -0.00427 -0.00043 -0.00470 -2.33257 D92 -2.36576 -0.00003 -0.00461 -0.00036 -0.00496 -2.37072 D93 1.72816 -0.00003 -0.00464 -0.00025 -0.00489 1.72327 D94 -0.30240 -0.00001 -0.00457 -0.00033 -0.00490 -0.30730 D95 0.86587 0.00004 0.00212 0.00067 0.00277 0.86864 D96 3.10583 0.00000 0.00195 0.00013 0.00207 3.10790 D97 -1.16610 0.00002 0.00232 0.00053 0.00284 -1.16326 D98 3.05104 0.00002 0.00178 0.00050 0.00227 3.05331 D99 -0.99219 -0.00001 0.00162 -0.00004 0.00158 -0.99061 D100 1.01907 0.00001 0.00199 0.00036 0.00234 1.02141 D101 -1.20085 0.00002 0.00199 0.00066 0.00264 -1.19820 D102 1.03911 -0.00001 0.00182 0.00012 0.00195 1.04106 D103 3.05037 0.00001 0.00219 0.00052 0.00272 3.05309 D104 -3.08612 0.00002 -0.00090 -0.00035 -0.00126 -3.08737 D105 1.07917 0.00002 -0.00073 -0.00029 -0.00103 1.07814 D106 -0.94528 0.00002 -0.00077 -0.00015 -0.00092 -0.94620 D107 0.97878 -0.00000 -0.00046 -0.00035 -0.00081 0.97797 D108 -1.13913 -0.00000 -0.00029 -0.00030 -0.00058 -1.13971 D109 3.11962 0.00000 -0.00032 -0.00016 -0.00048 3.11914 D110 -1.05222 0.00000 -0.00077 -0.00041 -0.00118 -1.05340 D111 3.11306 0.00000 -0.00060 -0.00035 -0.00095 3.11211 D112 1.08862 0.00000 -0.00063 -0.00021 -0.00085 1.08777 D113 -0.93634 0.00002 -0.00226 0.00060 -0.00166 -0.93800 D114 1.12204 0.00002 -0.00230 0.00056 -0.00175 1.12030 D115 -3.05690 0.00002 -0.00201 0.00021 -0.00181 -3.05871 D116 3.12064 0.00002 -0.00198 0.00107 -0.00091 3.11973 D117 -1.10417 0.00001 -0.00202 0.00102 -0.00100 -1.10516 D118 1.00007 0.00001 -0.00173 0.00067 -0.00106 0.99902 D119 1.09287 -0.00000 -0.00225 0.00056 -0.00168 1.09118 D120 -3.13194 -0.00001 -0.00229 0.00052 -0.00177 -3.13371 D121 -1.02770 -0.00001 -0.00200 0.00017 -0.00183 -1.02953 D122 -3.12602 -0.00001 0.00049 -0.00054 -0.00005 -3.12607 D123 1.12952 -0.00001 0.00064 -0.00069 -0.00005 1.12947 D124 -0.98860 -0.00000 0.00056 -0.00061 -0.00005 -0.98865 D125 1.02358 0.00000 0.00076 -0.00078 -0.00002 1.02356 D126 -1.00407 0.00000 0.00091 -0.00093 -0.00002 -1.00409 D127 -3.12219 0.00001 0.00083 -0.00085 -0.00002 -3.12221 D128 -1.00591 -0.00000 0.00091 -0.00081 0.00010 -1.00582 D129 -3.03356 -0.00000 0.00106 -0.00096 0.00010 -3.03346 D130 1.13151 0.00001 0.00098 -0.00088 0.00009 1.13160 D131 0.94995 0.00000 0.00055 0.00008 0.00062 0.95057 D132 -1.16048 -0.00000 0.00058 -0.00009 0.00049 -1.15999 D133 3.08153 -0.00001 0.00052 -0.00013 0.00039 3.08192 D134 3.07675 -0.00000 0.00050 -0.00003 0.00046 3.07721 D135 0.96632 -0.00001 0.00053 -0.00020 0.00033 0.96665 D136 -1.07485 -0.00001 0.00047 -0.00024 0.00023 -1.07462 D137 -1.16476 -0.00000 0.00048 0.00002 0.00050 -1.16426 D138 3.00800 -0.00001 0.00051 -0.00014 0.00037 3.00836 D139 0.96682 -0.00001 0.00045 -0.00018 0.00027 0.96709 D140 -0.94851 0.00000 -0.00056 0.00030 -0.00026 -0.94876 D141 1.16034 0.00000 -0.00057 0.00023 -0.00034 1.16000 D142 -3.07875 0.00001 -0.00064 0.00022 -0.00043 -3.07918 D143 1.16377 -0.00001 -0.00047 0.00029 -0.00018 1.16359 D144 -3.01057 -0.00000 -0.00049 0.00022 -0.00027 -3.01084 D145 -0.96648 0.00000 -0.00056 0.00021 -0.00035 -0.96683 D146 -3.08578 -0.00001 -0.00043 0.00033 -0.00009 -3.08588 D147 -0.97694 -0.00000 -0.00044 0.00027 -0.00018 -0.97712 D148 1.06715 0.00000 -0.00051 0.00025 -0.00027 1.06689 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.010492 0.001800 NO RMS Displacement 0.001918 0.001200 NO Predicted change in Energy=-8.884134D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073245 -0.022224 -0.111693 2 6 0 -0.039277 -0.020743 1.425799 3 6 0 1.341052 0.063750 2.084267 4 6 0 2.168883 1.243927 1.552572 5 6 0 2.299864 1.306897 -0.000235 6 6 0 0.953125 1.076080 -0.626250 7 6 0 0.591860 1.762184 -1.874996 8 6 0 1.615513 2.491522 -2.706614 9 6 0 2.970859 2.798126 -2.016519 10 6 0 2.932215 2.661455 -0.473212 11 6 0 4.336847 2.939480 0.105303 12 1 0 4.322630 2.868875 1.197674 13 1 0 5.051185 2.186500 -0.253927 14 6 0 4.842342 4.332861 -0.306164 15 1 0 5.844866 4.491607 0.106189 16 1 0 4.195640 5.100263 0.142339 17 6 0 4.858061 4.500492 -1.829971 18 6 0 3.482304 4.192125 -2.432218 19 1 0 2.755405 4.949139 -2.101733 20 1 0 3.521278 4.253275 -3.527270 21 1 0 5.607064 3.824784 -2.266637 22 1 0 5.162692 5.517733 -2.099536 23 1 0 2.275539 3.451072 -0.082333 24 1 0 3.699794 2.064595 -2.385867 25 1 0 1.148493 3.405824 -3.090701 26 1 0 1.772843 1.859960 -3.593002 27 1 0 -0.233347 1.316573 -2.429373 28 35 0 -0.369274 2.973424 -0.503934 29 6 0 3.149559 0.083902 -0.510752 30 1 0 2.797659 -0.860598 -0.093659 31 1 0 3.158494 -0.005459 -1.600976 32 1 0 4.179570 0.234423 -0.178652 33 1 0 1.715122 2.187028 1.884617 34 1 0 3.172948 1.209096 1.983617 35 1 0 1.881060 -0.879864 1.937732 36 1 0 1.224656 0.176298 3.167675 37 1 0 -0.654654 0.838717 1.719449 38 1 0 -0.573802 -0.920919 1.743451 39 1 0 0.552682 -0.958328 -0.442499 40 1 0 -0.908247 0.009237 -0.594813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541605 0.000000 3 C 2.537118 1.531675 0.000000 4 C 2.960509 2.547829 1.536497 0.000000 5 C 2.595538 3.044303 2.609576 1.559594 0.000000 6 C 1.498409 2.529582 2.919281 2.500701 1.502956 7 C 2.561700 3.804261 4.372839 3.808387 2.576682 8 C 3.928247 5.111422 5.377913 4.472514 3.032517 9 C 4.469776 5.371824 5.191294 3.974558 2.596035 10 C 3.937834 4.430598 3.977508 2.587637 1.567929 11 C 5.195871 5.445833 4.600099 3.109591 2.612617 12 H 5.303788 5.237191 4.188625 2.721219 2.822471 13 H 5.447804 5.797086 4.872197 3.529809 2.899626 14 C 6.461336 6.766370 6.016519 4.488184 3.964119 15 H 7.330331 7.531654 6.618388 5.113932 4.766629 16 H 6.580163 6.768050 6.106245 4.579064 4.243103 17 C 6.804550 7.417919 6.882971 5.410960 4.482338 18 C 5.896376 6.710744 6.482830 5.127914 3.954396 19 H 5.989047 6.704733 6.587110 5.237036 4.229626 20 H 6.467997 7.448334 7.334497 6.057222 4.755309 21 H 7.075762 7.765522 7.160629 5.750502 4.734333 22 H 7.781074 8.376347 7.864799 6.369160 5.507630 23 H 4.112754 4.436929 4.128120 2.748778 2.145884 24 H 4.762198 5.732197 5.435912 4.304473 2.867952 25 H 4.667136 5.792316 6.163346 5.222545 3.909236 26 H 4.307060 5.657666 5.970277 5.197430 3.673092 27 H 2.694071 4.085147 4.941786 4.651008 3.509696 28 Br 3.053454 3.577401 4.253258 3.696298 3.186741 29 C 3.103904 3.732273 3.163104 2.562166 1.574271 30 H 2.850548 3.326006 2.778396 2.744897 2.225885 31 H 3.425931 4.403106 4.109611 3.533435 2.240959 32 H 4.114882 4.520846 3.634160 2.838855 2.171481 33 H 3.400266 2.857041 2.165201 1.097994 2.160838 34 H 3.938861 3.484545 2.162820 1.093233 2.169680 35 H 2.864243 2.165147 1.097036 2.177540 2.951786 36 H 3.481295 2.161131 1.095439 2.154055 3.531286 37 H 2.150382 1.097083 2.171752 2.857342 3.450461 38 H 2.160529 1.094046 2.179998 3.499330 4.032562 39 H 1.102535 2.172560 2.837379 3.382654 2.894735 40 H 1.094405 2.199745 3.498541 3.950247 3.511327 6 7 8 9 10 6 C 0.000000 7 C 1.469904 0.000000 8 C 2.601951 1.507113 0.000000 9 C 2.994919 2.598623 1.551515 0.000000 10 C 2.540400 2.872446 2.598204 1.549829 0.000000 11 C 3.931540 4.396878 3.938680 2.527456 1.544334 12 H 4.230175 4.958297 4.765957 3.487597 2.183606 13 H 4.262130 4.763768 4.232322 2.794382 2.182590 14 C 5.082822 5.209242 4.423247 2.963642 2.543636 15 H 6.010942 6.242509 5.458904 3.953946 3.488366 16 H 5.224814 5.310334 4.645333 3.385350 2.814770 17 C 5.331423 5.069598 3.913896 2.548408 2.988600 18 C 4.400910 3.817038 2.540128 1.541952 2.546223 19 H 4.519496 3.858629 2.775809 2.163455 2.813688 20 H 5.010578 4.185336 2.721983 2.168591 3.494017 21 H 5.648486 5.436909 4.231270 2.840099 3.424109 22 H 6.294387 5.920057 4.702018 3.493893 3.972188 23 H 2.772222 2.983414 2.871101 2.156592 1.098866 24 H 3.408460 3.164126 2.151597 1.098103 2.145616 25 H 3.396969 2.118805 1.096165 2.200950 3.253767 26 H 3.176165 2.087062 1.099685 2.191049 3.423394 27 H 2.171821 1.089436 2.208088 3.554207 3.956774 28 Br 2.315948 2.066565 3.003899 3.670849 3.316339 29 C 2.412899 3.349570 3.601631 3.109064 2.586973 30 H 2.727028 3.862343 4.411543 4.136865 3.545000 31 H 2.642626 3.128460 3.136581 2.840418 2.904391 32 H 3.364324 4.252446 4.249644 3.378063 2.744657 33 H 2.849438 3.946758 4.602395 4.143571 2.695506 34 H 3.428806 4.675127 5.105731 4.308938 2.864142 35 H 3.355709 4.814494 5.745147 5.509209 4.411182 36 H 3.908606 5.323907 6.326160 6.066224 4.727348 37 H 2.853699 3.914923 5.241704 5.562471 4.582114 38 H 3.454706 4.653060 6.020044 6.366576 5.480799 39 H 2.081571 3.074861 4.261138 4.736673 4.331969 40 H 2.145658 2.638562 4.121990 4.984637 4.668854 11 12 13 14 15 11 C 0.000000 12 H 1.094743 0.000000 13 H 1.098318 1.761697 0.000000 14 C 1.538291 2.162148 2.157130 0.000000 15 H 2.164075 2.478266 2.464373 1.095578 0.000000 16 H 2.165709 2.471629 3.062515 1.099220 1.758327 17 C 2.540415 3.480732 2.806380 1.533080 2.173150 18 C 2.956075 3.953892 3.350951 2.527769 3.480647 19 H 3.377972 4.203544 4.039451 2.821200 3.824791 20 H 3.948011 4.988369 4.162565 3.482393 4.319477 21 H 2.832545 3.816410 2.654050 2.164808 2.476188 22 H 3.491521 4.312047 3.809963 2.173184 2.526562 23 H 2.132118 2.483536 3.054963 2.723257 3.722680 24 H 2.716098 3.725126 2.527110 3.282622 4.086817 25 H 4.538449 5.362240 4.976448 4.717792 5.784025 26 H 4.627844 5.519955 4.690797 5.132286 6.098439 27 H 5.472211 6.026777 5.780625 6.274443 7.311265 28 Br 4.745514 4.992030 5.482985 5.389631 6.425937 29 C 3.153332 3.471440 2.846587 4.578321 5.203188 30 H 4.104787 4.231081 3.793266 5.585508 6.162103 31 H 3.601745 4.177254 3.193979 4.830414 5.509502 32 H 2.724463 2.975748 2.139154 4.153639 4.580170 33 H 3.256622 2.781349 3.962661 4.379911 5.052591 34 H 2.806591 2.166643 3.080535 4.217568 4.630201 35 H 4.896537 4.534534 4.925003 6.401309 6.922356 36 H 5.167110 4.552836 5.512766 6.514002 7.024310 37 H 5.650996 5.400661 6.186059 6.821225 7.628235 38 H 6.457606 6.215742 6.729491 7.819062 8.554260 39 H 5.460120 5.616953 5.491998 6.812962 7.616435 40 H 6.048760 6.225160 6.353857 7.200438 8.135575 16 17 18 19 20 16 H 0.000000 17 C 2.165302 0.000000 18 C 2.821685 1.533134 0.000000 19 H 2.670763 2.167095 1.100305 0.000000 20 H 3.825988 2.174610 1.097450 1.761517 0.000000 21 H 3.069549 1.099211 2.162629 3.069744 2.474531 22 H 2.476989 1.095557 2.166014 2.473527 2.516250 23 H 2.541081 3.290128 2.743611 2.559775 3.750065 24 H 3.981579 2.753942 2.139120 3.048474 2.474872 25 H 4.754869 4.068001 2.549223 2.437631 2.557122 26 H 5.506567 4.427104 3.115874 3.568240 2.964676 27 H 6.367570 6.034821 4.698390 4.715456 4.891504 28 Br 5.077357 5.604939 4.476401 4.027410 5.090675 29 C 5.165723 4.915851 4.547555 5.133918 5.159576 30 H 6.127145 6.000110 5.609600 6.147128 6.202016 31 H 5.493926 4.821262 4.291332 4.996127 4.688181 32 H 4.876442 4.624559 4.607401 5.287251 5.272358 33 H 4.204217 5.387796 5.077244 4.960083 6.067956 34 H 4.424634 5.311906 5.337955 5.554489 6.305413 35 H 6.659027 7.211543 6.883715 7.145560 7.675004 36 H 6.498064 7.541667 7.251389 7.272541 8.168139 37 H 6.646307 7.509794 6.752489 6.567001 7.525003 38 H 7.846386 8.465588 7.747995 7.767022 8.445263 39 H 7.093639 7.089435 6.250507 6.519449 6.744567 40 H 7.246489 7.412644 6.336367 6.332123 6.799401 21 22 23 24 25 21 H 0.000000 22 H 1.758256 0.000000 23 H 4.001238 4.083607 0.000000 24 H 2.598108 3.761146 3.042547 0.000000 25 H 4.553401 4.642883 3.212874 2.967291 0.000000 26 H 4.507885 5.205844 3.887048 2.283022 1.741210 27 H 6.358303 6.846589 4.044651 4.003877 2.590716 28 Br 6.288764 6.294609 2.720466 4.574380 3.030173 29 C 4.807979 6.008615 3.505038 2.782438 4.657850 30 H 5.879404 7.092251 4.343183 3.824241 5.468488 31 H 4.594493 5.896696 3.877306 2.279075 4.230395 32 H 4.391823 5.706985 3.739177 2.907148 5.265476 33 H 5.921348 6.233202 2.404322 4.710726 5.153671 34 H 5.552603 6.260636 3.178042 4.483507 5.888355 35 H 7.327588 8.246083 4.795132 5.538153 6.647475 36 H 7.877099 8.472459 4.731919 6.366616 7.042933 37 H 8.000912 8.385663 4.319357 6.108814 5.742728 38 H 8.763881 9.440982 5.528701 6.650427 6.712379 39 H 7.193916 8.120181 4.747713 4.776930 5.139435 40 H 7.733219 8.334507 4.716499 5.354102 4.690036 26 27 28 29 30 26 H 0.000000 27 H 2.382038 0.000000 28 Br 3.920562 2.543806 0.000000 29 C 3.814446 4.079785 4.553194 0.000000 30 H 4.549405 4.402571 4.989741 1.090816 0.000000 31 H 3.060717 3.733444 4.745777 1.093916 1.770160 32 H 4.482465 5.070566 5.319766 1.092643 1.765212 33 H 5.487679 4.812976 3.266237 3.495503 3.791238 34 H 5.786415 5.575740 4.674195 2.736510 2.956273 35 H 6.173117 5.326037 5.086606 2.921132 2.228694 36 H 6.988704 5.895163 4.883159 4.152663 3.766402 37 H 5.929403 4.197448 3.095456 4.473878 4.253645 38 H 6.458929 4.747077 4.500942 4.467048 3.839969 39 H 4.399684 3.121007 4.038868 2.799049 2.274019 40 H 4.427478 2.351643 3.014159 4.059363 3.839467 31 32 33 34 35 31 H 0.000000 32 H 1.767242 0.000000 33 H 4.363448 3.760750 0.000000 34 H 3.784793 2.576564 1.758240 0.000000 35 H 3.862497 3.317208 3.071837 2.456590 0.000000 36 H 5.149058 4.464616 2.435124 2.502899 1.749029 37 H 5.126203 5.228545 2.731494 3.854543 3.070995 38 H 5.094438 5.255839 3.862439 4.316570 2.462879 39 H 3.006707 3.827087 4.081667 4.177268 2.726948 40 H 4.189387 5.109773 4.215734 4.974346 3.870984 36 37 38 39 40 36 H 0.000000 37 H 2.463324 0.000000 38 H 2.542980 1.761656 0.000000 39 H 3.843473 3.059584 2.459419 0.000000 40 H 4.328222 2.471469 2.538607 1.758890 0.000000 Stoichiometry C15H24Br(1+) Framework group C1[X(C15H24Br)] Deg. of freedom 114 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 -2.625428 0.296324 0.962307 2 6 0 -3.257844 1.098322 -0.192421 3 6 0 -2.397491 2.309627 -0.564658 4 6 0 -0.937354 1.922729 -0.845959 5 6 0 -0.250416 1.090341 0.279909 6 6 0 -1.176353 -0.005121 0.728771 7 6 0 -0.633043 -1.302045 1.157048 8 6 0 0.837650 -1.500598 1.419780 9 6 0 1.788503 -0.402533 0.874499 10 6 0 1.135053 0.521616 -0.184236 11 6 0 2.147572 1.602491 -0.621824 12 1 0 1.709242 2.251429 -1.386813 13 1 0 2.409041 2.244733 0.229916 14 6 0 3.435830 0.967670 -1.172946 15 1 0 4.137112 1.759408 -1.458682 16 1 0 3.201800 0.411871 -2.091968 17 6 0 4.081743 0.023917 -0.151936 18 6 0 3.083126 -1.036286 0.326847 19 1 0 2.824544 -1.704986 -0.507807 20 1 0 3.536085 -1.666047 1.103136 21 1 0 4.439151 0.604119 0.710554 22 1 0 4.962311 -0.463090 -0.585144 23 1 0 0.926048 -0.084855 -1.076434 24 1 0 2.075242 0.233172 1.722728 25 1 0 1.116631 -2.491608 1.043420 26 1 0 0.929621 -1.576594 2.512974 27 1 0 -1.304935 -1.912542 1.759315 28 35 0 -1.193377 -1.764059 -0.777702 29 6 0 -0.087717 1.976856 1.570625 30 1 0 -1.017215 2.479865 1.840616 31 1 0 0.258867 1.408802 2.438870 32 1 0 0.658571 2.744750 1.353224 33 1 0 -0.887750 1.332578 -1.770541 34 1 0 -0.346800 2.826563 -1.017687 35 1 0 -2.447915 3.060590 0.233465 36 1 0 -2.810706 2.793212 -1.456503 37 1 0 -3.362855 0.426640 -1.053471 38 1 0 -4.266607 1.405251 0.099346 39 1 0 -2.652158 0.899929 1.884549 40 1 0 -3.182109 -0.620981 1.177668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6012348 0.3606823 0.2831502 Standard basis: 6-31G(d) (6D, 7F) There are 303 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 599 primitive gaussians, 303 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1662.3827521469 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 303 RedAO= T EigKep= 7.20D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556291/Gau-32474.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000050 -0.000107 0.000344 Ang= 0.04 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) = -3157.51278444 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0069 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 0.000055151 0.000017011 -0.000045857 2 6 -0.000054274 0.000004379 0.000040877 3 6 0.000025980 -0.000013719 -0.000010345 4 6 0.000018779 0.000015622 0.000019396 5 6 -0.000021447 0.000069423 0.000020918 6 6 -0.000067247 -0.000253136 0.000111727 7 6 -0.000000573 0.000157938 -0.000197318 8 6 -0.000001263 0.000031922 -0.000004497 9 6 -0.000022771 -0.000034146 0.000043524 10 6 0.000014893 0.000018903 -0.000049258 11 6 -0.000025698 -0.000001287 0.000018006 12 1 -0.000000756 -0.000017252 -0.000003298 13 1 0.000010411 0.000008851 -0.000007340 14 6 0.000007412 0.000011409 0.000038813 15 1 -0.000005431 -0.000000999 0.000002146 16 1 0.000007277 0.000003298 -0.000010773 17 6 -0.000007011 -0.000010595 -0.000042735 18 6 0.000026916 0.000009511 -0.000015282 19 1 -0.000001781 -0.000001618 0.000006467 20 1 -0.000006197 -0.000003700 0.000001973 21 1 0.000003338 0.000009715 0.000015743 22 1 -0.000012779 0.000000710 -0.000008784 23 1 0.000006519 -0.000003042 0.000006674 24 1 -0.000006000 0.000006537 0.000008163 25 1 0.000004378 -0.000005011 0.000010799 26 1 0.000001027 0.000010071 -0.000011280 27 1 -0.000014098 -0.000023907 0.000029683 28 35 0.000013962 0.000044690 0.000006572 29 6 0.000036947 -0.000027761 0.000017346 30 1 -0.000007825 0.000010488 0.000001797 31 1 0.000004136 -0.000016946 0.000004911 32 1 -0.000007426 0.000002836 -0.000013181 33 1 0.000007165 -0.000007348 -0.000008898 34 1 -0.000002405 -0.000009569 0.000009764 35 1 -0.000007120 0.000005341 -0.000003258 36 1 -0.000005417 0.000004322 -0.000001397 37 1 0.000007820 -0.000010118 -0.000007699 38 1 0.000019080 -0.000005199 0.000007101 39 1 0.000001668 0.000005431 0.000021375 40 1 0.000004657 -0.000003054 -0.000002575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253136 RMS 0.000039465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184945 RMS 0.000016677 Search for a local minimum. Step number 13 out of a maximum of 240 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 7 8 9 10 11 12 13 DE= -1.14D-06 DEPred=-8.88D-07 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 2.2660D+00 6.8791D-02 Trust test= 1.28D+00 RLast= 2.29D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00142 0.00280 0.00459 0.00478 0.00518 Eigenvalues --- 0.00586 0.00662 0.00896 0.00928 0.01599 Eigenvalues --- 0.01753 0.01916 0.02301 0.02541 0.03076 Eigenvalues --- 0.03255 0.03432 0.03630 0.03765 0.03979 Eigenvalues --- 0.04069 0.04141 0.04323 0.04589 0.04629 Eigenvalues --- 0.04696 0.04787 0.04814 0.04885 0.04920 Eigenvalues --- 0.04980 0.05187 0.05285 0.05313 0.05554 Eigenvalues --- 0.05660 0.05737 0.05771 0.06031 0.06764 Eigenvalues --- 0.06931 0.08029 0.08079 0.08130 0.08162 Eigenvalues --- 0.08198 0.08242 0.08287 0.08393 0.08558 Eigenvalues --- 0.08650 0.08985 0.09039 0.09973 0.10488 Eigenvalues --- 0.11050 0.11849 0.12069 0.12166 0.13281 Eigenvalues --- 0.13458 0.14464 0.15341 0.15800 0.16050 Eigenvalues --- 0.16064 0.16416 0.16975 0.17521 0.19076 Eigenvalues --- 0.20212 0.20559 0.21705 0.24433 0.26143 Eigenvalues --- 0.26733 0.27156 0.27233 0.27654 0.28008 Eigenvalues --- 0.28025 0.28559 0.28694 0.28742 0.29157 Eigenvalues --- 0.29237 0.29532 0.30308 0.31222 0.31869 Eigenvalues --- 0.31879 0.31890 0.31898 0.31919 0.31948 Eigenvalues --- 0.31954 0.31972 0.31992 0.32006 0.32033 Eigenvalues --- 0.32061 0.32104 0.32108 0.32130 0.32160 Eigenvalues --- 0.32196 0.32202 0.32219 0.32451 0.32648 Eigenvalues --- 0.33094 0.33287 0.36082 0.40739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.19245318D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.83523 -0.79312 -0.23605 0.20195 0.00573 RFO-DIIS coefs: -0.01576 -0.00478 0.01122 -0.00441 Iteration 1 RMS(Cart)= 0.00130038 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91321 0.00004 -0.00012 0.00027 0.00014 2.91335 R2 2.83158 -0.00003 -0.00009 -0.00006 -0.00015 2.83143 R3 2.08349 -0.00001 0.00004 -0.00007 -0.00004 2.08345 R4 2.06813 -0.00000 0.00001 -0.00003 -0.00002 2.06811 R5 2.89445 0.00001 0.00005 0.00004 0.00009 2.89454 R6 2.07319 -0.00001 -0.00006 -0.00001 -0.00007 2.07312 R7 2.06745 -0.00000 0.00006 -0.00008 -0.00001 2.06743 R8 2.90356 -0.00000 0.00002 0.00004 0.00006 2.90361 R9 2.07310 -0.00001 -0.00002 -0.00002 -0.00004 2.07306 R10 2.07008 -0.00000 0.00005 -0.00006 -0.00001 2.07007 R11 2.94720 0.00001 -0.00027 0.00030 0.00002 2.94723 R12 2.07491 -0.00001 0.00000 -0.00005 -0.00005 2.07486 R13 2.06591 0.00000 0.00006 -0.00006 -0.00000 2.06591 R14 2.84017 0.00004 -0.00046 0.00036 -0.00010 2.84008 R15 2.96296 0.00003 0.00015 0.00001 0.00016 2.96312 R16 2.97494 0.00003 0.00046 -0.00009 0.00037 2.97531 R17 2.77772 0.00018 0.00020 0.00039 0.00059 2.77831 R18 4.37651 0.00004 0.00128 -0.00000 0.00126 4.37777 R19 2.84803 -0.00001 0.00006 -0.00002 0.00004 2.84807 R20 2.05874 0.00001 0.00002 -0.00003 -0.00001 2.05873 R21 3.90524 0.00000 0.00025 -0.00020 0.00007 3.90531 R22 2.93194 -0.00001 -0.00023 0.00011 -0.00011 2.93182 R23 2.07145 -0.00001 -0.00003 -0.00001 -0.00004 2.07142 R24 2.07810 0.00000 0.00009 -0.00011 -0.00002 2.07808 R25 2.92875 -0.00001 -0.00035 0.00012 -0.00024 2.92851 R26 2.91387 0.00000 0.00005 0.00002 0.00007 2.91394 R27 2.07511 -0.00001 0.00007 -0.00008 -0.00001 2.07510 R28 2.91837 -0.00000 -0.00013 0.00012 -0.00001 2.91835 R29 2.07656 -0.00000 0.00005 -0.00005 0.00001 2.07656 R30 2.06876 -0.00000 0.00004 -0.00006 -0.00002 2.06874 R31 2.07552 0.00000 0.00003 -0.00002 0.00001 2.07553 R32 2.90695 0.00002 -0.00002 0.00004 0.00002 2.90697 R33 2.07034 -0.00000 0.00003 -0.00005 -0.00002 2.07032 R34 2.07723 -0.00001 0.00001 -0.00004 -0.00003 2.07720 R35 2.89710 0.00003 0.00007 0.00002 0.00009 2.89719 R36 2.89720 -0.00002 -0.00004 -0.00003 -0.00008 2.89713 R37 2.07721 -0.00001 0.00000 -0.00004 -0.00004 2.07717 R38 2.07030 -0.00000 0.00003 -0.00004 -0.00001 2.07030 R39 2.07928 0.00000 0.00004 -0.00004 0.00001 2.07928 R40 2.07388 -0.00000 0.00002 -0.00003 -0.00001 2.07387 R41 2.06134 -0.00001 0.00003 -0.00007 -0.00004 2.06130 R42 2.06720 -0.00000 0.00006 -0.00006 0.00000 2.06720 R43 2.06480 -0.00001 -0.00002 -0.00004 -0.00006 2.06474 A1 1.96562 0.00001 -0.00013 0.00005 -0.00007 1.96554 A2 1.90900 -0.00001 -0.00021 -0.00002 -0.00023 1.90878 A3 1.95496 -0.00000 0.00029 -0.00018 0.00011 1.95507 A4 1.83791 -0.00000 0.00001 0.00008 0.00009 1.83801 A5 1.93260 -0.00000 -0.00004 0.00008 0.00004 1.93264 A6 1.85661 0.00000 0.00006 -0.00001 0.00006 1.85667 A7 1.94231 -0.00001 -0.00005 0.00001 -0.00005 1.94226 A8 1.88457 -0.00000 0.00019 -0.00015 0.00004 1.88461 A9 1.90122 0.00001 0.00006 0.00000 0.00007 1.90129 A10 1.92539 0.00001 0.00002 0.00009 0.00011 1.92550 A11 1.93999 -0.00001 -0.00029 0.00004 -0.00025 1.93974 A12 1.86796 0.00000 0.00009 0.00000 0.00010 1.86806 A13 1.95967 0.00001 0.00025 0.00002 0.00027 1.95994 A14 1.91636 -0.00000 -0.00013 0.00002 -0.00011 1.91626 A15 1.91250 -0.00001 -0.00009 -0.00001 -0.00011 1.91239 A16 1.92756 -0.00000 0.00000 -0.00002 -0.00002 1.92755 A17 1.89713 -0.00000 -0.00013 0.00008 -0.00006 1.89708 A18 1.84708 0.00000 0.00009 -0.00009 -0.00000 1.84708 A19 2.00512 -0.00001 -0.00005 0.00007 0.00002 2.00515 A20 1.90968 0.00001 0.00007 -0.00002 0.00005 1.90973 A21 1.91126 -0.00001 -0.00015 -0.00000 -0.00016 1.91110 A22 1.87667 -0.00000 0.00001 -0.00008 -0.00007 1.87660 A23 1.89307 0.00001 0.00007 0.00006 0.00013 1.89320 A24 1.86261 -0.00000 0.00006 -0.00004 0.00003 1.86263 A25 1.91055 0.00001 0.00020 -0.00007 0.00013 1.91068 A26 1.94883 -0.00001 -0.00002 0.00008 0.00005 1.94888 A27 1.91435 -0.00002 -0.00013 -0.00010 -0.00023 1.91412 A28 1.94810 -0.00000 0.00017 0.00000 0.00017 1.94827 A29 1.80211 -0.00000 -0.00038 0.00019 -0.00019 1.80193 A30 1.93440 0.00002 0.00014 -0.00009 0.00005 1.93445 A31 2.08945 -0.00001 0.00009 -0.00009 -0.00000 2.08944 A32 2.08236 0.00006 0.00003 0.00018 0.00020 2.08257 A33 1.82045 0.00005 -0.00030 0.00029 -0.00002 1.82043 A34 2.09717 -0.00005 0.00009 -0.00009 -0.00001 2.09716 A35 1.94318 -0.00003 -0.00042 -0.00014 -0.00056 1.94262 A36 2.12671 0.00002 0.00009 -0.00002 0.00007 2.12679 A37 2.01257 -0.00004 -0.00046 -0.00003 -0.00048 2.01209 A38 2.01710 0.00003 0.00043 -0.00005 0.00038 2.01748 A39 1.98051 -0.00001 -0.00032 0.00003 -0.00030 1.98021 A40 1.79780 0.00001 -0.00032 0.00018 -0.00014 1.79766 A41 2.03034 -0.00001 -0.00027 0.00004 -0.00023 2.03011 A42 1.88347 0.00001 0.00000 -0.00008 -0.00007 1.88340 A43 1.83798 0.00000 0.00053 -0.00012 0.00041 1.83839 A44 1.94250 -0.00000 0.00004 -0.00015 -0.00011 1.94238 A45 1.92520 0.00001 -0.00011 0.00017 0.00006 1.92526 A46 1.83129 -0.00000 -0.00015 0.00014 -0.00001 1.83128 A47 1.98636 0.00002 -0.00011 0.00003 -0.00008 1.98628 A48 1.92676 -0.00003 -0.00040 0.00001 -0.00039 1.92637 A49 1.87368 0.00001 0.00012 0.00003 0.00015 1.87383 A50 1.93526 0.00001 0.00019 0.00008 0.00027 1.93554 A51 1.86772 -0.00001 0.00009 -0.00009 -0.00000 1.86772 A52 1.86821 -0.00000 0.00014 -0.00007 0.00007 1.86828 A53 1.96777 0.00002 -0.00021 0.00005 -0.00016 1.96760 A54 1.99254 -0.00002 -0.00020 0.00003 -0.00017 1.99237 A55 1.84676 -0.00000 -0.00006 0.00004 -0.00002 1.84674 A56 1.91184 0.00000 0.00026 -0.00000 0.00026 1.91210 A57 1.88152 -0.00000 0.00024 -0.00012 0.00012 1.88164 A58 1.85555 -0.00000 -0.00001 -0.00001 -0.00002 1.85553 A59 1.92876 -0.00001 -0.00010 0.00007 -0.00003 1.92873 A60 1.92369 0.00001 0.00009 -0.00005 0.00004 1.92373 A61 1.94094 -0.00000 0.00015 0.00001 0.00015 1.94109 A62 1.86564 -0.00000 0.00001 -0.00006 -0.00005 1.86559 A63 1.90667 0.00001 0.00022 -0.00000 0.00022 1.90688 A64 1.89630 -0.00000 -0.00037 0.00003 -0.00034 1.89596 A65 1.90845 0.00000 -0.00010 0.00007 -0.00003 1.90842 A66 1.90699 0.00001 0.00023 -0.00000 0.00023 1.90722 A67 1.94795 -0.00001 -0.00024 -0.00002 -0.00025 1.94770 A68 1.85837 -0.00000 -0.00000 0.00002 0.00002 1.85839 A69 1.92717 0.00001 0.00010 -0.00003 0.00007 1.92724 A70 1.91266 -0.00001 0.00002 -0.00004 -0.00002 1.91265 A71 1.93826 -0.00000 -0.00018 0.00003 -0.00015 1.93811 A72 1.91200 -0.00001 0.00006 -0.00010 -0.00004 1.91196 A73 1.92724 0.00001 0.00006 0.00003 0.00009 1.92733 A74 1.90897 0.00001 0.00023 0.00005 0.00028 1.90925 A75 1.91731 -0.00001 -0.00016 -0.00003 -0.00019 1.91712 A76 1.85830 0.00000 0.00000 0.00002 0.00002 1.85832 A77 1.95365 0.00000 0.00036 -0.00002 0.00033 1.95399 A78 1.89852 -0.00000 -0.00011 -0.00007 -0.00018 1.89834 A79 1.90833 -0.00001 -0.00013 0.00005 -0.00007 1.90825 A80 1.91394 -0.00000 -0.00028 0.00006 -0.00022 1.91372 A81 1.92718 0.00000 0.00016 -0.00002 0.00014 1.92732 A82 1.85962 0.00000 -0.00003 0.00000 -0.00002 1.85960 A83 1.95470 -0.00002 -0.00053 0.00020 -0.00034 1.95436 A84 1.97258 0.00003 0.00035 -0.00011 0.00024 1.97282 A85 1.87886 0.00000 0.00012 -0.00008 0.00003 1.87889 A86 1.88913 -0.00000 0.00001 -0.00005 -0.00003 1.88909 A87 1.88302 0.00001 0.00020 -0.00001 0.00018 1.88320 A88 1.88228 -0.00001 -0.00013 0.00006 -0.00007 1.88221 D1 -0.85928 -0.00000 -0.00002 -0.00008 -0.00010 -0.85937 D2 1.25624 0.00000 0.00010 -0.00007 0.00003 1.25628 D3 -3.00416 0.00001 0.00034 -0.00014 0.00020 -3.00396 D4 1.17793 -0.00000 -0.00021 0.00004 -0.00017 1.17776 D5 -2.98973 0.00000 -0.00010 0.00005 -0.00004 -2.98977 D6 -0.96695 0.00001 0.00015 -0.00002 0.00013 -0.96682 D7 -3.05133 -0.00000 -0.00009 -0.00009 -0.00018 -3.05151 D8 -0.93581 -0.00000 0.00002 -0.00007 -0.00005 -0.93586 D9 1.08697 0.00001 0.00027 -0.00015 0.00012 1.08709 D10 0.83035 -0.00000 0.00028 0.00015 0.00043 0.83078 D11 -2.49124 0.00001 0.00153 0.00011 0.00164 -2.48960 D12 -1.35655 0.00001 0.00106 0.00015 0.00120 -1.35535 D13 -1.24876 0.00000 0.00060 0.00009 0.00069 -1.24807 D14 1.71284 0.00001 0.00184 0.00005 0.00189 1.71474 D15 2.84753 0.00001 0.00137 0.00009 0.00146 2.84899 D16 3.03447 -0.00000 0.00053 0.00002 0.00055 3.03502 D17 -0.28712 0.00001 0.00178 -0.00002 0.00176 -0.28536 D18 0.84757 0.00001 0.00131 0.00002 0.00132 0.84889 D19 0.92145 -0.00000 -0.00026 -0.00010 -0.00036 0.92108 D20 -1.23010 -0.00000 -0.00035 -0.00010 -0.00045 -1.23055 D21 3.03142 -0.00000 -0.00033 0.00000 -0.00033 3.03108 D22 -1.17003 0.00000 -0.00048 0.00002 -0.00046 -1.17048 D23 2.96161 -0.00000 -0.00057 0.00002 -0.00055 2.96106 D24 0.93994 0.00000 -0.00054 0.00012 -0.00042 0.93952 D25 3.04391 0.00000 -0.00042 -0.00006 -0.00048 3.04343 D26 0.89237 -0.00000 -0.00051 -0.00007 -0.00058 0.89179 D27 -1.12930 -0.00000 -0.00049 0.00004 -0.00045 -1.12975 D28 -0.91832 -0.00000 0.00061 0.00008 0.00070 -0.91762 D29 1.19403 -0.00000 0.00065 0.00001 0.00066 1.19469 D30 -3.05330 -0.00000 0.00068 -0.00006 0.00062 -3.05267 D31 1.22694 0.00000 0.00063 0.00011 0.00074 1.22767 D32 -2.94390 -0.00000 0.00067 0.00003 0.00070 -2.94320 D33 -0.90804 -0.00000 0.00070 -0.00003 0.00067 -0.90738 D34 -3.03711 0.00000 0.00066 0.00003 0.00069 -3.03641 D35 -0.92476 -0.00000 0.00070 -0.00004 0.00065 -0.92411 D36 1.11110 0.00000 0.00073 -0.00010 0.00062 1.11172 D37 0.79846 -0.00000 -0.00047 -0.00001 -0.00047 0.79798 D38 2.96462 -0.00000 -0.00012 -0.00000 -0.00013 2.96449 D39 -1.16722 0.00000 -0.00006 -0.00014 -0.00020 -1.16742 D40 -1.33186 -0.00000 -0.00054 0.00004 -0.00050 -1.33235 D41 0.83430 -0.00000 -0.00019 0.00004 -0.00015 0.83415 D42 2.98565 0.00000 -0.00013 -0.00010 -0.00022 2.98543 D43 2.94322 -0.00001 -0.00065 0.00009 -0.00056 2.94266 D44 -1.17380 -0.00001 -0.00031 0.00010 -0.00021 -1.17402 D45 0.97755 -0.00000 -0.00024 -0.00004 -0.00028 0.97726 D46 -0.77322 -0.00000 -0.00009 -0.00008 -0.00017 -0.77340 D47 2.54990 -0.00002 -0.00133 -0.00007 -0.00141 2.54849 D48 1.35423 0.00003 -0.00083 0.00012 -0.00071 1.35352 D49 -2.93981 0.00000 -0.00032 -0.00013 -0.00045 -2.94026 D50 0.38331 -0.00002 -0.00156 -0.00012 -0.00169 0.38163 D51 -0.81236 0.00003 -0.00106 0.00007 -0.00098 -0.81334 D52 1.26466 -0.00002 -0.00035 -0.00013 -0.00048 1.26418 D53 -1.69540 -0.00004 -0.00159 -0.00012 -0.00172 -1.69711 D54 -2.89107 0.00001 -0.00109 0.00007 -0.00101 -2.89208 D55 -3.06209 -0.00001 0.00013 0.00008 0.00021 -3.06189 D56 1.02468 -0.00002 0.00012 0.00001 0.00013 1.02481 D57 -1.00960 0.00000 0.00027 -0.00002 0.00025 -1.00935 D58 -0.91719 0.00000 0.00049 0.00004 0.00054 -0.91666 D59 -3.11361 -0.00001 0.00048 -0.00002 0.00046 -3.11315 D60 1.13530 0.00001 0.00063 -0.00006 0.00058 1.13588 D61 1.08116 0.00001 0.00021 0.00022 0.00044 1.08160 D62 -1.11525 0.00000 0.00020 0.00016 0.00036 -1.11489 D63 3.13366 0.00002 0.00036 0.00012 0.00048 3.13414 D64 0.86102 0.00000 -0.00242 -0.00000 -0.00242 0.85860 D65 3.00035 -0.00000 -0.00255 0.00000 -0.00254 2.99781 D66 -1.20609 0.00000 -0.00242 -0.00005 -0.00247 -1.20856 D67 -1.17417 -0.00000 -0.00239 0.00003 -0.00237 -1.17654 D68 0.96516 -0.00001 -0.00252 0.00003 -0.00249 0.96266 D69 3.04190 -0.00000 -0.00239 -0.00002 -0.00242 3.03949 D70 3.02085 -0.00001 -0.00245 -0.00004 -0.00248 3.01837 D71 -1.12301 -0.00001 -0.00258 -0.00003 -0.00261 -1.12562 D72 0.95374 -0.00001 -0.00245 -0.00009 -0.00253 0.95121 D73 -2.75032 -0.00001 -0.00069 0.00024 -0.00045 -2.75078 D74 -0.15213 0.00001 -0.00041 0.00001 -0.00040 -0.15253 D75 0.21047 0.00001 0.00055 0.00020 0.00076 0.21123 D76 2.80866 0.00003 0.00084 -0.00002 0.00081 2.80947 D77 -0.26665 0.00000 0.00170 -0.00020 0.00150 -0.26515 D78 -2.46341 0.00001 0.00185 0.00003 0.00188 -2.46153 D79 1.87091 0.00001 0.00178 -0.00004 0.00174 1.87265 D80 -2.86354 0.00001 0.00167 0.00002 0.00169 -2.86185 D81 1.22289 0.00001 0.00183 0.00025 0.00207 1.22496 D82 -0.72597 0.00001 0.00176 0.00017 0.00193 -0.72405 D83 1.34841 -0.00002 0.00203 -0.00021 0.00182 1.35023 D84 -0.84835 -0.00002 0.00219 0.00002 0.00221 -0.84614 D85 -2.79722 -0.00002 0.00211 -0.00006 0.00206 -2.79516 D86 -0.27954 -0.00001 -0.00272 0.00014 -0.00258 -0.28212 D87 -2.46874 -0.00001 -0.00257 0.00000 -0.00257 -2.47131 D88 1.78388 -0.00000 -0.00259 0.00006 -0.00253 1.78135 D89 1.88719 -0.00001 -0.00290 -0.00006 -0.00296 1.88423 D90 -0.30200 -0.00001 -0.00275 -0.00020 -0.00295 -0.30495 D91 -2.33257 0.00000 -0.00277 -0.00014 -0.00291 -2.33548 D92 -2.37072 -0.00001 -0.00313 0.00013 -0.00300 -2.37373 D93 1.72327 -0.00001 -0.00299 -0.00001 -0.00299 1.72027 D94 -0.30730 -0.00000 -0.00301 0.00005 -0.00295 -0.31025 D95 0.86864 0.00002 0.00170 -0.00002 0.00168 0.87032 D96 3.10790 0.00002 0.00148 0.00006 0.00154 3.10944 D97 -1.16326 0.00002 0.00174 -0.00002 0.00172 -1.16154 D98 3.05331 0.00001 0.00124 0.00008 0.00131 3.05462 D99 -0.99061 0.00001 0.00102 0.00015 0.00117 -0.98944 D100 1.02141 0.00000 0.00128 0.00008 0.00135 1.02277 D101 -1.19820 0.00001 0.00156 -0.00001 0.00154 -1.19666 D102 1.04106 0.00000 0.00133 0.00007 0.00140 1.04246 D103 3.05309 -0.00000 0.00159 -0.00001 0.00158 3.05467 D104 -3.08737 0.00001 -0.00110 0.00003 -0.00108 -3.08845 D105 1.07814 0.00001 -0.00091 0.00001 -0.00089 1.07724 D106 -0.94620 0.00001 -0.00074 0.00002 -0.00072 -0.94692 D107 0.97797 -0.00000 -0.00080 -0.00008 -0.00088 0.97709 D108 -1.13971 -0.00000 -0.00061 -0.00009 -0.00070 -1.14040 D109 3.11914 -0.00000 -0.00044 -0.00009 -0.00053 3.11861 D110 -1.05340 0.00000 -0.00109 0.00003 -0.00106 -1.05447 D111 3.11211 -0.00000 -0.00089 0.00001 -0.00088 3.11123 D112 1.08777 0.00000 -0.00073 0.00002 -0.00071 1.08706 D113 -0.93800 0.00002 -0.00016 0.00001 -0.00015 -0.93815 D114 1.12030 0.00002 -0.00017 -0.00005 -0.00021 1.12008 D115 -3.05871 0.00002 -0.00047 -0.00004 -0.00051 -3.05922 D116 3.11973 0.00000 0.00006 -0.00008 -0.00002 3.11971 D117 -1.10516 0.00000 0.00006 -0.00014 -0.00007 -1.10524 D118 0.99902 -0.00000 -0.00025 -0.00013 -0.00038 0.99864 D119 1.09118 0.00001 -0.00035 0.00007 -0.00028 1.09091 D120 -3.13371 0.00000 -0.00035 0.00002 -0.00033 -3.13405 D121 -1.02953 0.00000 -0.00066 0.00002 -0.00063 -1.03016 D122 -3.12607 -0.00000 -0.00028 -0.00002 -0.00031 -3.12637 D123 1.12947 -0.00001 -0.00036 -0.00008 -0.00044 1.12903 D124 -0.98865 -0.00000 -0.00038 -0.00002 -0.00040 -0.98906 D125 1.02356 0.00000 -0.00040 -0.00012 -0.00052 1.02304 D126 -1.00409 -0.00000 -0.00047 -0.00018 -0.00065 -1.00474 D127 -3.12221 0.00000 -0.00050 -0.00012 -0.00061 -3.12283 D128 -1.00582 0.00000 -0.00033 -0.00006 -0.00038 -1.00620 D129 -3.03346 -0.00000 -0.00040 -0.00012 -0.00052 -3.03398 D130 1.13160 0.00000 -0.00042 -0.00006 -0.00048 1.13112 D131 0.95057 0.00000 0.00037 0.00012 0.00049 0.95106 D132 -1.15999 -0.00000 0.00015 0.00012 0.00026 -1.15973 D133 3.08192 -0.00001 0.00008 0.00013 0.00021 3.08213 D134 3.07721 0.00000 0.00015 0.00018 0.00033 3.07754 D135 0.96665 -0.00000 -0.00007 0.00017 0.00010 0.96675 D136 -1.07462 -0.00000 -0.00014 0.00019 0.00005 -1.07457 D137 -1.16426 0.00000 0.00022 0.00016 0.00038 -1.16388 D138 3.00836 -0.00001 0.00000 0.00016 0.00016 3.00852 D139 0.96709 -0.00001 -0.00007 0.00017 0.00010 0.96719 D140 -0.94876 0.00000 0.00010 -0.00005 0.00005 -0.94871 D141 1.16000 0.00000 -0.00000 -0.00011 -0.00011 1.15988 D142 -3.07918 0.00000 -0.00011 -0.00008 -0.00019 -3.07937 D143 1.16359 -0.00000 0.00021 -0.00013 0.00008 1.16367 D144 -3.01084 -0.00000 0.00012 -0.00019 -0.00008 -3.01092 D145 -0.96683 -0.00000 0.00001 -0.00017 -0.00015 -0.96699 D146 -3.08588 -0.00000 0.00026 -0.00009 0.00017 -3.08571 D147 -0.97712 -0.00000 0.00016 -0.00015 0.00001 -0.97712 D148 1.06689 0.00000 0.00006 -0.00013 -0.00007 1.06682 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007963 0.001800 NO RMS Displacement 0.001300 0.001200 NO Predicted change in Energy=-3.356310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074075 -0.023340 -0.112334 2 6 0 -0.039282 -0.021606 1.425173 3 6 0 1.340712 0.063949 2.084321 4 6 0 2.168541 1.244176 1.552647 5 6 0 2.299746 1.307084 -0.000156 6 6 0 0.953364 1.075499 -0.626530 7 6 0 0.591353 1.762844 -1.874746 8 6 0 1.614365 2.493564 -2.705982 9 6 0 2.970361 2.798196 -2.016426 10 6 0 2.931920 2.661793 -0.473218 11 6 0 4.336480 2.939854 0.105435 12 1 0 4.322092 2.869378 1.197802 13 1 0 5.050867 2.186794 -0.253544 14 6 0 4.842476 4.332943 -0.306448 15 1 0 5.844806 4.491657 0.106365 16 1 0 4.195761 5.100861 0.141118 17 6 0 4.859026 4.499423 -1.830420 18 6 0 3.483303 4.191468 -2.432853 19 1 0 2.756928 4.949256 -2.102983 20 1 0 3.522476 4.251876 -3.527934 21 1 0 5.607951 3.823059 -2.266153 22 1 0 5.164166 5.516319 -2.100694 23 1 0 2.275164 3.451319 -0.082278 24 1 0 3.698174 2.063605 -2.385855 25 1 0 1.147283 3.408946 -3.087358 26 1 0 1.770682 1.864174 -3.594080 27 1 0 -0.233866 1.317056 -2.428957 28 35 0 -0.370080 2.972834 -0.502738 29 6 0 3.150001 0.084020 -0.510181 30 1 0 2.799492 -0.859989 -0.090873 31 1 0 3.157336 -0.007320 -1.600253 32 1 0 4.180375 0.236118 -0.180031 33 1 0 1.714688 2.187269 1.884502 34 1 0 3.172485 1.209350 1.983971 35 1 0 1.881138 -0.879528 1.938598 36 1 0 1.223592 0.176990 3.167596 37 1 0 -0.655475 0.837391 1.718336 38 1 0 -0.573095 -0.922196 1.742821 39 1 0 0.554485 -0.959174 -0.442424 40 1 0 -0.907121 0.007178 -0.596092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541681 0.000000 3 C 2.537179 1.531724 0.000000 4 C 2.960666 2.548124 1.536526 0.000000 5 C 2.595423 3.044344 2.609631 1.559606 0.000000 6 C 1.498330 2.529520 2.919243 2.500783 1.502904 7 C 2.562055 3.804133 4.372870 3.808354 2.576900 8 C 3.928652 5.111465 5.378189 4.472583 3.032981 9 C 4.469351 5.371576 5.191144 3.974440 2.595859 10 C 3.937950 4.430865 3.977655 2.587763 1.568014 11 C 5.195770 5.446030 4.600156 3.109615 2.612541 12 H 5.303764 5.237467 4.188671 2.721209 2.822365 13 H 5.447301 5.796959 4.872097 3.529683 2.899441 14 C 6.461619 6.766991 6.016845 4.488501 3.964229 15 H 7.330372 7.532017 6.618441 5.113980 4.766582 16 H 6.581030 6.769347 6.107194 4.579962 4.243533 17 C 6.804627 7.418356 6.883106 5.411144 4.482277 18 C 5.896800 6.711406 6.483206 5.128289 3.954554 19 H 5.990583 6.706426 6.588277 5.238077 4.230404 20 H 6.468019 7.448627 7.334591 6.057368 4.755217 21 H 7.075133 7.765216 7.160088 5.750080 4.733824 22 H 7.781415 8.377125 7.865207 6.369606 5.507705 23 H 4.113265 4.437372 4.128150 2.748786 2.145948 24 H 4.760077 5.730674 5.434954 4.303841 2.866964 25 H 4.667240 5.791335 6.162197 5.221000 3.908556 26 H 4.308566 5.659067 5.972430 5.199181 3.675125 27 H 2.694110 4.084630 4.941583 4.650811 3.509753 28 Br 3.053972 3.576722 4.252210 3.695600 3.186736 29 C 3.103406 3.732061 3.163126 2.562125 1.574465 30 H 2.851025 3.325646 2.777259 2.743496 2.225799 31 H 3.423545 4.401338 4.108684 3.533375 2.241300 32 H 4.115045 4.522013 3.636016 2.840041 2.171655 33 H 3.400847 2.857713 2.165242 1.097969 2.160777 34 H 3.938802 3.484674 2.162731 1.093233 2.169789 35 H 2.864412 2.165097 1.097016 2.177539 2.952164 36 H 3.481302 2.161094 1.095436 2.154036 3.531271 37 H 2.150454 1.097048 2.171847 2.857969 3.450675 38 H 2.160641 1.094038 2.179854 3.499414 4.032477 39 H 1.102515 2.172444 2.837142 3.382342 2.894384 40 H 1.094394 2.199883 3.498655 3.950561 3.511252 6 7 8 9 10 6 C 0.000000 7 C 1.470217 0.000000 8 C 2.602298 1.507136 0.000000 9 C 2.994623 2.598404 1.551455 0.000000 10 C 2.540574 2.872394 2.597978 1.549701 0.000000 11 C 3.931547 4.396867 3.938673 2.527576 1.544326 12 H 4.230190 4.958163 4.765768 3.487621 2.183569 13 H 4.261880 4.763958 4.232978 2.794650 2.182617 14 C 5.083167 5.209320 4.422870 2.963830 2.543772 15 H 6.011112 6.242595 5.458782 3.954300 3.488441 16 H 5.225510 5.310162 4.644090 3.385095 2.814916 17 C 5.331678 5.069897 3.913809 2.548691 2.988748 18 C 4.401438 3.817470 2.539765 1.541989 2.546390 19 H 4.520923 3.859408 2.774793 2.163355 2.814115 20 H 5.010774 4.185666 2.721793 2.168566 3.494054 21 H 5.648241 5.437274 4.231989 2.840703 3.424076 22 H 6.294831 5.920325 4.701543 3.494006 3.972394 23 H 2.772703 2.983137 2.870152 2.156570 1.098869 24 H 3.406694 3.162915 2.151652 1.098096 2.145497 25 H 3.396801 2.118758 1.096146 2.200801 3.252214 26 H 3.177479 2.087389 1.099675 2.191031 3.424098 27 H 2.171776 1.089432 2.208364 3.554015 3.956695 28 Br 2.316616 2.066599 3.003665 3.671552 3.316749 29 C 2.412836 3.350696 3.603556 3.109307 2.587245 30 H 2.727862 3.864885 4.414707 4.137543 3.544951 31 H 2.641614 3.129392 3.139716 2.842371 2.906060 32 H 3.364152 4.252532 4.249811 3.376495 2.743811 33 H 2.849725 3.946387 4.601785 4.143330 2.695491 34 H 3.428867 4.675285 5.106133 4.309113 2.864478 35 H 3.356005 4.815316 5.746394 5.509471 4.411570 36 H 3.908418 5.323521 6.325989 6.065971 4.727384 37 H 2.853674 3.914241 5.241152 5.562363 4.582658 38 H 3.454661 4.653189 6.020319 6.366265 5.480961 39 H 2.081560 3.076082 4.262445 4.736218 4.331807 40 H 2.145610 2.638701 4.122092 4.984174 4.669081 11 12 13 14 15 11 C 0.000000 12 H 1.094733 0.000000 13 H 1.098324 1.761658 0.000000 14 C 1.538303 2.162311 2.156891 0.000000 15 H 2.164057 2.478242 2.464197 1.095568 0.000000 16 H 2.165877 2.472257 3.062474 1.099206 1.758319 17 C 2.540244 3.480728 2.805636 1.533127 2.173237 18 C 2.955901 3.953877 3.350427 2.527640 3.480580 19 H 3.377838 4.203667 4.039032 2.820797 3.824344 20 H 3.947831 4.988313 4.161991 3.482376 4.319587 21 H 2.832158 3.816009 2.652979 2.164804 2.476281 22 H 3.491452 4.312245 3.809269 2.173288 2.526719 23 H 2.132101 2.483379 3.054976 2.723711 3.722933 24 H 2.716941 3.725740 2.528181 3.283787 4.088352 25 H 4.537064 5.360330 4.976156 4.716109 5.782634 26 H 4.628910 5.521074 4.692853 5.132179 6.098807 27 H 5.472172 6.026593 5.780767 6.274541 7.311374 28 Br 4.745805 4.991895 5.483304 5.390656 6.426713 29 C 3.153173 3.471199 2.846192 4.578135 5.202823 30 H 4.103617 4.229322 3.791838 5.584514 6.160597 31 H 3.603551 4.178655 3.195812 4.832339 5.511427 32 H 2.723242 2.975326 2.137357 4.151907 4.578424 33 H 3.256571 2.781255 3.962491 4.380323 5.052707 34 H 2.806853 2.166875 3.080615 4.218023 4.630361 35 H 4.896618 4.534460 4.924937 6.401531 6.922237 36 H 5.167235 4.552992 5.512853 6.514387 7.024465 37 H 5.651673 5.401490 6.186399 6.822470 7.629270 38 H 6.457584 6.215781 6.729059 7.819488 8.554370 39 H 5.459492 5.616316 5.490923 6.812625 7.615788 40 H 6.048807 6.225344 6.353399 7.200972 8.135878 16 17 18 19 20 16 H 0.000000 17 C 2.165319 0.000000 18 C 2.821333 1.533093 0.000000 19 H 2.670060 2.166900 1.100308 0.000000 20 H 3.825706 2.174672 1.097445 1.761501 0.000000 21 H 3.069530 1.099191 2.162786 3.069736 2.474910 22 H 2.477122 1.095553 2.165839 2.473128 2.516143 23 H 2.541572 3.291027 2.744563 2.561086 3.750897 24 H 3.982224 2.754867 2.139201 3.048433 2.474621 25 H 4.751721 4.067686 2.549061 2.435673 2.558551 26 H 5.505347 4.426386 3.114131 3.565638 2.962141 27 H 6.367422 6.035167 4.698894 4.716352 4.891935 28 Br 5.078381 5.606849 4.478725 4.030534 5.093109 29 C 5.165897 4.915239 4.547404 5.134398 5.159127 30 H 6.126591 5.999249 5.609785 6.147985 6.202198 31 H 5.495835 4.822805 4.292935 4.998070 4.689353 32 H 4.875355 4.621700 4.604987 5.285604 5.269497 33 H 4.205250 5.388280 5.077831 4.961338 6.068374 34 H 4.425726 5.312115 5.338349 5.555428 6.305597 35 H 6.659839 7.211548 6.884150 7.146755 7.675172 36 H 6.499066 7.541880 7.251714 7.273558 8.168212 37 H 6.648254 7.510916 6.753642 6.569201 7.525778 38 H 7.847589 8.465810 7.748560 7.768733 8.445448 39 H 7.093901 7.088856 6.250511 6.520563 6.744211 40 H 7.247654 7.412980 6.337018 6.334043 6.799595 21 22 23 24 25 21 H 0.000000 22 H 1.758252 0.000000 23 H 4.001871 4.084674 0.000000 24 H 2.599472 3.761872 3.042561 0.000000 25 H 4.554496 4.642185 3.210050 2.968012 0.000000 26 H 4.508354 5.204238 3.886680 2.283595 1.741181 27 H 6.358725 6.846920 4.044405 4.002516 2.591730 28 Br 6.290419 6.296877 2.720855 4.574224 3.028670 29 C 4.806804 6.008033 3.505301 2.781618 4.659168 30 H 5.877943 7.091429 4.343083 3.823869 5.471062 31 H 4.595730 5.898168 3.878744 2.280001 4.233517 32 H 4.388168 5.704148 3.738569 2.904804 5.264887 33 H 5.921254 6.234040 2.404200 4.710145 5.151101 34 H 5.552163 6.261090 3.178205 4.483467 5.887108 35 H 7.326895 8.246272 4.795354 5.537558 6.647539 36 H 7.876678 8.472982 4.731671 6.365822 7.041009 37 H 8.001304 8.387227 4.320124 6.107556 5.740864 38 H 8.763256 9.441570 5.529123 6.648663 6.711864 39 H 7.192583 8.119792 4.747935 4.774609 5.140773 40 H 7.732801 8.335165 4.717313 5.351718 4.690309 26 27 28 29 30 26 H 0.000000 27 H 2.382239 0.000000 28 Br 3.920253 2.543712 0.000000 29 C 3.818625 4.080763 4.553709 0.000000 30 H 4.555433 4.405385 4.990626 1.090793 0.000000 31 H 3.066047 3.733761 4.746422 1.093917 1.770120 32 H 4.484742 5.070662 5.319811 1.092613 1.765287 33 H 5.488387 4.812491 3.265316 3.495467 3.790078 34 H 5.788652 5.575729 4.673689 2.736360 2.954025 35 H 6.176619 5.326702 5.086137 2.921465 2.227670 36 H 6.990433 5.894518 4.881382 4.152799 3.765157 37 H 5.929779 4.196174 3.094307 4.473869 4.253368 38 H 6.460623 4.746899 4.500556 4.466535 3.839355 39 H 4.402654 3.122344 4.039696 2.798133 2.274530 40 H 4.427979 2.351265 3.015334 4.058758 3.840079 31 32 33 34 35 31 H 0.000000 32 H 1.767173 0.000000 33 H 4.363597 3.761502 0.000000 34 H 3.785126 2.577969 1.758235 0.000000 35 H 3.861722 3.319600 3.071787 2.456226 0.000000 36 H 5.148371 4.466841 2.434898 2.502982 1.749008 37 H 5.124851 5.229796 2.732664 3.855151 3.070949 38 H 5.092078 5.256855 3.863004 4.316366 2.462399 39 H 3.003570 3.826833 4.081760 4.176579 2.726833 40 H 4.186689 5.109612 4.216637 4.974447 3.871083 36 37 38 39 40 36 H 0.000000 37 H 2.463205 0.000000 38 H 2.542888 1.761685 0.000000 39 H 3.843282 3.059499 2.459288 0.000000 40 H 4.328293 2.471671 2.538862 1.758903 0.000000 Stoichiometry C15H24Br(1+) Framework group C1[X(C15H24Br)] Deg. of freedom 114 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 -2.624718 0.297644 0.963964 2 6 0 -3.257618 1.098878 -0.191130 3 6 0 -2.397006 2.309576 -0.564942 4 6 0 -0.936953 1.922344 -0.846378 5 6 0 -0.249906 1.090227 0.279641 6 6 0 -1.176010 -0.004559 0.729634 7 6 0 -0.632970 -1.302318 1.156798 8 6 0 0.837844 -1.501996 1.418130 9 6 0 1.788449 -0.403076 0.874314 10 6 0 1.135386 0.520920 -0.184607 11 6 0 2.147968 1.601540 -0.622650 12 1 0 1.709613 2.250232 -1.387818 13 1 0 2.409552 2.244116 0.228811 14 6 0 3.436421 0.966615 -1.173228 15 1 0 4.137486 1.758324 -1.459538 16 1 0 3.202793 0.409871 -2.091764 17 6 0 4.082340 0.023976 -0.151122 18 6 0 3.083900 -1.036251 0.327847 19 1 0 2.826143 -1.705485 -0.506638 20 1 0 3.536590 -1.665449 1.104743 21 1 0 4.439201 0.605101 0.710948 22 1 0 4.963224 -0.463174 -0.583517 23 1 0 0.926041 -0.085654 -1.076658 24 1 0 2.073999 0.232530 1.723008 25 1 0 1.116178 -2.492188 1.039202 26 1 0 0.930941 -1.580543 2.511038 27 1 0 -1.305070 -1.912398 1.759248 28 35 0 -1.194845 -1.763608 -0.777715 29 6 0 -0.086691 1.977632 1.569918 30 1 0 -1.015533 2.482755 1.838121 31 1 0 0.257541 1.409778 2.439227 32 1 0 0.661540 2.743653 1.352737 33 1 0 -0.887564 1.331842 -1.770718 34 1 0 -0.346442 2.826116 -1.018571 35 1 0 -2.447103 3.061359 0.232401 36 1 0 -2.810468 2.792269 -1.457151 37 1 0 -3.363545 0.426491 -1.051473 38 1 0 -4.265976 1.406711 0.101055 39 1 0 -2.650604 0.902318 1.885505 40 1 0 -3.181602 -0.619203 1.180696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6013063 0.3605915 0.2831046 Standard basis: 6-31G(d) (6D, 7F) There are 303 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 599 primitive gaussians, 303 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1662.3219488027 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 303 RedAO= T EigKep= 7.20D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556291/Gau-32474.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000035 -0.000066 0.000136 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) = -3157.51278497 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0069 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 0.000047069 0.000014782 -0.000045902 2 6 -0.000003401 0.000000977 0.000044124 3 6 0.000003775 0.000001508 -0.000018518 4 6 -0.000012636 0.000003627 0.000026530 5 6 0.000040443 0.000009938 -0.000032198 6 6 -0.000067345 -0.000080076 0.000047357 7 6 -0.000015882 0.000046802 -0.000020621 8 6 0.000004364 0.000000618 -0.000010248 9 6 0.000006856 -0.000003939 -0.000003020 10 6 -0.000016283 -0.000004495 0.000007857 11 6 0.000000665 0.000002551 -0.000001221 12 1 -0.000002683 -0.000004154 0.000003180 13 1 0.000002492 0.000002902 -0.000001769 14 6 -0.000000820 0.000002139 0.000010712 15 1 0.000000394 0.000000063 -0.000000024 16 1 -0.000002078 0.000000673 -0.000000558 17 6 -0.000006848 -0.000001896 -0.000010604 18 6 0.000003666 0.000001715 -0.000000502 19 1 -0.000000975 0.000002207 0.000002181 20 1 -0.000001330 -0.000001643 -0.000000424 21 1 0.000000959 -0.000000896 0.000002800 22 1 -0.000001146 0.000002514 -0.000001022 23 1 0.000003404 0.000003503 0.000000436 24 1 -0.000000520 -0.000001361 -0.000000544 25 1 0.000000928 0.000004756 0.000006291 26 1 0.000002797 0.000002295 0.000001519 27 1 -0.000002305 -0.000006838 -0.000002116 28 35 0.000015136 0.000006247 -0.000011226 29 6 0.000003023 0.000012289 0.000018073 30 1 -0.000005181 -0.000004666 0.000000359 31 1 -0.000000426 -0.000003903 -0.000002543 32 1 -0.000002802 -0.000002910 -0.000000028 33 1 -0.000000051 0.000001675 -0.000003103 34 1 0.000004329 -0.000001627 -0.000003424 35 1 0.000000346 -0.000002948 -0.000002939 36 1 -0.000000129 0.000001379 0.000003237 37 1 0.000001064 0.000001131 -0.000007217 38 1 0.000002707 -0.000003853 -0.000005566 39 1 0.000004369 -0.000000171 0.000006534 40 1 -0.000005946 -0.000000916 0.000004148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080076 RMS 0.000015528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044083 RMS 0.000005824 Search for a local minimum. Step number 14 out of a maximum of 240 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 7 8 9 10 11 12 13 14 DE= -5.31D-07 DEPred=-3.36D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.52D-02 DXMaxT set to 1.35D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00142 0.00279 0.00449 0.00479 0.00524 Eigenvalues --- 0.00586 0.00642 0.00833 0.00923 0.01611 Eigenvalues --- 0.01721 0.01912 0.02305 0.02558 0.03073 Eigenvalues --- 0.03277 0.03453 0.03640 0.03763 0.03969 Eigenvalues --- 0.04062 0.04134 0.04299 0.04587 0.04647 Eigenvalues --- 0.04692 0.04787 0.04813 0.04885 0.04923 Eigenvalues --- 0.04976 0.05183 0.05287 0.05312 0.05547 Eigenvalues --- 0.05649 0.05738 0.05773 0.05976 0.06766 Eigenvalues --- 0.06919 0.08020 0.08080 0.08128 0.08161 Eigenvalues --- 0.08165 0.08231 0.08288 0.08369 0.08600 Eigenvalues --- 0.08654 0.09029 0.09129 0.09966 0.10463 Eigenvalues --- 0.10925 0.11843 0.12066 0.12175 0.13050 Eigenvalues --- 0.13519 0.14468 0.15344 0.15822 0.16054 Eigenvalues --- 0.16063 0.16376 0.16813 0.17537 0.19180 Eigenvalues --- 0.20161 0.20528 0.21190 0.24042 0.26061 Eigenvalues --- 0.26758 0.27157 0.27186 0.27654 0.28019 Eigenvalues --- 0.28154 0.28603 0.28670 0.28735 0.29061 Eigenvalues --- 0.29317 0.29522 0.30322 0.31337 0.31866 Eigenvalues --- 0.31879 0.31890 0.31895 0.31917 0.31950 Eigenvalues --- 0.31954 0.31971 0.31983 0.32007 0.32019 Eigenvalues --- 0.32071 0.32103 0.32112 0.32133 0.32164 Eigenvalues --- 0.32195 0.32217 0.32227 0.32465 0.32662 Eigenvalues --- 0.33133 0.33344 0.36015 0.36458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.65606775D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14537 0.06854 -0.32531 0.06740 0.08276 RFO-DIIS coefs: -0.03876 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029362 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91335 0.00002 0.00005 0.00008 0.00013 2.91349 R2 2.83143 -0.00004 -0.00009 -0.00009 -0.00018 2.83125 R3 2.08345 -0.00000 0.00000 -0.00001 -0.00001 2.08344 R4 2.06811 0.00000 0.00002 -0.00001 0.00001 2.06811 R5 2.89454 -0.00001 0.00001 -0.00002 -0.00001 2.89453 R6 2.07312 -0.00000 -0.00003 0.00002 -0.00001 2.07311 R7 2.06743 -0.00000 0.00001 -0.00002 -0.00001 2.06743 R8 2.90361 -0.00001 0.00000 -0.00003 -0.00002 2.90359 R9 2.07306 0.00000 -0.00001 0.00001 0.00000 2.07306 R10 2.07007 0.00000 0.00002 -0.00001 0.00001 2.07008 R11 2.94723 0.00001 0.00002 0.00005 0.00007 2.94730 R12 2.07486 0.00000 -0.00000 -0.00000 -0.00000 2.07485 R13 2.06591 0.00000 0.00001 -0.00000 0.00001 2.06592 R14 2.84008 0.00003 -0.00002 0.00010 0.00008 2.84015 R15 2.96312 -0.00000 0.00003 -0.00007 -0.00004 2.96308 R16 2.97531 -0.00001 0.00005 -0.00005 0.00000 2.97531 R17 2.77831 0.00004 0.00026 -0.00005 0.00021 2.77852 R18 4.37777 0.00001 0.00027 0.00006 0.00032 4.37809 R19 2.84807 0.00001 0.00001 0.00003 0.00004 2.84812 R20 2.05873 0.00001 0.00002 -0.00001 0.00001 2.05874 R21 3.90531 -0.00001 -0.00009 -0.00010 -0.00020 3.90511 R22 2.93182 -0.00000 -0.00004 0.00002 -0.00002 2.93181 R23 2.07142 0.00000 -0.00002 0.00002 0.00000 2.07142 R24 2.07808 -0.00000 0.00003 -0.00004 -0.00001 2.07807 R25 2.92851 0.00000 -0.00007 0.00004 -0.00003 2.92848 R26 2.91394 -0.00000 0.00004 -0.00002 0.00002 2.91395 R27 2.07510 0.00000 0.00001 -0.00000 0.00000 2.07510 R28 2.91835 0.00000 0.00002 -0.00001 0.00000 2.91836 R29 2.07656 0.00000 -0.00001 0.00001 0.00000 2.07656 R30 2.06874 0.00000 0.00000 0.00000 0.00001 2.06875 R31 2.07553 0.00000 0.00001 -0.00001 0.00000 2.07554 R32 2.90697 0.00000 0.00000 -0.00001 -0.00001 2.90697 R33 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 R34 2.07720 0.00000 -0.00000 0.00000 -0.00000 2.07720 R35 2.89719 0.00001 0.00004 0.00000 0.00004 2.89723 R36 2.89713 -0.00001 -0.00002 -0.00000 -0.00003 2.89710 R37 2.07717 0.00000 -0.00001 0.00001 -0.00000 2.07717 R38 2.07030 0.00000 0.00001 -0.00001 0.00001 2.07030 R39 2.07928 0.00000 0.00001 -0.00000 0.00001 2.07929 R40 2.07387 0.00000 0.00001 -0.00001 0.00000 2.07387 R41 2.06130 0.00001 0.00003 -0.00002 0.00001 2.06131 R42 2.06720 0.00000 0.00002 -0.00001 0.00001 2.06721 R43 2.06474 -0.00000 -0.00001 -0.00001 -0.00002 2.06472 A1 1.96554 0.00000 -0.00004 0.00002 -0.00002 1.96552 A2 1.90878 -0.00000 -0.00013 0.00005 -0.00007 1.90870 A3 1.95507 -0.00001 0.00006 -0.00011 -0.00005 1.95502 A4 1.83801 0.00000 0.00002 0.00001 0.00002 1.83803 A5 1.93264 0.00000 0.00006 0.00001 0.00006 1.93270 A6 1.85667 0.00000 0.00003 0.00003 0.00006 1.85673 A7 1.94226 -0.00000 -0.00003 -0.00001 -0.00004 1.94223 A8 1.88461 -0.00000 -0.00002 -0.00003 -0.00005 1.88456 A9 1.90129 -0.00000 0.00005 -0.00009 -0.00004 1.90125 A10 1.92550 0.00000 0.00002 0.00005 0.00006 1.92556 A11 1.93974 0.00000 -0.00007 0.00007 -0.00001 1.93973 A12 1.86806 0.00000 0.00006 0.00001 0.00007 1.86814 A13 1.95994 0.00001 0.00006 -0.00002 0.00004 1.95998 A14 1.91626 -0.00000 -0.00009 0.00007 -0.00002 1.91624 A15 1.91239 -0.00000 0.00000 -0.00002 -0.00002 1.91237 A16 1.92755 -0.00000 -0.00003 0.00003 0.00001 1.92755 A17 1.89708 -0.00000 0.00002 -0.00004 -0.00001 1.89706 A18 1.84708 0.00000 0.00003 -0.00002 0.00001 1.84709 A19 2.00515 -0.00001 -0.00003 -0.00002 -0.00006 2.00509 A20 1.90973 0.00001 0.00002 0.00004 0.00006 1.90979 A21 1.91110 0.00000 -0.00006 0.00006 -0.00001 1.91109 A22 1.87660 0.00000 0.00002 -0.00002 -0.00000 1.87659 A23 1.89320 -0.00000 0.00002 -0.00006 -0.00003 1.89317 A24 1.86263 0.00000 0.00004 0.00000 0.00004 1.86268 A25 1.91068 0.00000 -0.00006 -0.00002 -0.00008 1.91060 A26 1.94888 -0.00001 0.00004 -0.00008 -0.00004 1.94884 A27 1.91412 -0.00001 -0.00006 -0.00003 -0.00009 1.91403 A28 1.94827 0.00000 0.00006 0.00002 0.00008 1.94835 A29 1.80193 -0.00000 -0.00008 0.00013 0.00005 1.80198 A30 1.93445 0.00001 0.00009 -0.00001 0.00008 1.93453 A31 2.08944 -0.00001 -0.00000 -0.00002 -0.00002 2.08943 A32 2.08257 0.00002 0.00006 0.00007 0.00013 2.08269 A33 1.82043 0.00002 0.00021 -0.00002 0.00019 1.82062 A34 2.09716 -0.00002 -0.00004 -0.00002 -0.00006 2.09709 A35 1.94262 -0.00001 -0.00017 -0.00005 -0.00022 1.94239 A36 2.12679 0.00000 -0.00002 -0.00000 -0.00002 2.12677 A37 2.01209 -0.00000 -0.00015 0.00004 -0.00012 2.01197 A38 2.01748 0.00000 0.00011 -0.00008 0.00004 2.01752 A39 1.98021 -0.00001 0.00001 -0.00003 -0.00001 1.98020 A40 1.79766 0.00001 -0.00003 0.00006 0.00003 1.79769 A41 2.03011 0.00000 -0.00004 0.00001 -0.00002 2.03009 A42 1.88340 0.00000 -0.00003 0.00000 -0.00003 1.88338 A43 1.83839 0.00000 0.00009 -0.00002 0.00007 1.83846 A44 1.94238 -0.00000 -0.00002 -0.00003 -0.00006 1.94233 A45 1.92526 -0.00000 -0.00001 0.00001 -0.00001 1.92525 A46 1.83128 0.00000 0.00002 0.00003 0.00005 1.83133 A47 1.98628 0.00000 0.00000 -0.00004 -0.00004 1.98624 A48 1.92637 -0.00001 -0.00010 0.00001 -0.00009 1.92628 A49 1.87383 0.00000 0.00001 0.00003 0.00004 1.87386 A50 1.93554 0.00000 0.00002 0.00000 0.00002 1.93556 A51 1.86772 0.00000 0.00002 0.00001 0.00003 1.86774 A52 1.86828 0.00000 0.00005 -0.00001 0.00005 1.86833 A53 1.96760 0.00001 -0.00001 0.00000 -0.00001 1.96760 A54 1.99237 -0.00001 0.00002 -0.00006 -0.00004 1.99233 A55 1.84674 0.00000 -0.00005 0.00010 0.00005 1.84679 A56 1.91210 -0.00000 0.00003 -0.00001 0.00002 1.91212 A57 1.88164 -0.00000 0.00004 -0.00002 0.00002 1.88165 A58 1.85553 -0.00000 -0.00003 -0.00001 -0.00004 1.85550 A59 1.92873 -0.00000 0.00004 -0.00005 -0.00001 1.92872 A60 1.92373 0.00000 0.00001 -0.00000 0.00001 1.92374 A61 1.94109 -0.00000 0.00001 -0.00002 -0.00001 1.94109 A62 1.86559 -0.00000 -0.00001 0.00001 -0.00000 1.86559 A63 1.90688 0.00000 0.00006 0.00001 0.00007 1.90696 A64 1.89596 -0.00000 -0.00012 0.00005 -0.00007 1.89589 A65 1.90842 -0.00000 0.00001 -0.00000 0.00001 1.90842 A66 1.90722 0.00000 0.00007 -0.00003 0.00005 1.90727 A67 1.94770 -0.00000 -0.00010 0.00001 -0.00009 1.94760 A68 1.85839 0.00000 0.00002 0.00001 0.00003 1.85842 A69 1.92724 0.00000 0.00001 -0.00001 0.00000 1.92724 A70 1.91265 -0.00000 0.00001 0.00001 0.00002 1.91266 A71 1.93811 0.00000 -0.00002 0.00000 -0.00002 1.93809 A72 1.91196 -0.00000 -0.00003 -0.00001 -0.00004 1.91192 A73 1.92733 0.00000 0.00002 0.00000 0.00002 1.92735 A74 1.90925 0.00000 0.00008 -0.00003 0.00005 1.90930 A75 1.91712 -0.00000 -0.00006 0.00003 -0.00003 1.91709 A76 1.85832 0.00000 0.00001 0.00000 0.00002 1.85834 A77 1.95399 0.00000 0.00010 -0.00004 0.00007 1.95405 A78 1.89834 0.00000 -0.00005 0.00002 -0.00003 1.89831 A79 1.90825 -0.00000 -0.00002 -0.00000 -0.00003 1.90823 A80 1.91372 -0.00000 -0.00005 0.00001 -0.00005 1.91368 A81 1.92732 0.00000 0.00002 0.00001 0.00003 1.92735 A82 1.85960 0.00000 -0.00000 0.00001 0.00000 1.85961 A83 1.95436 -0.00000 -0.00015 0.00010 -0.00005 1.95431 A84 1.97282 0.00000 0.00009 -0.00007 0.00002 1.97284 A85 1.87889 0.00000 0.00003 0.00000 0.00003 1.87893 A86 1.88909 -0.00000 -0.00003 -0.00001 -0.00004 1.88905 A87 1.88320 0.00000 0.00007 -0.00004 0.00003 1.88323 A88 1.88221 -0.00000 -0.00000 0.00002 0.00001 1.88222 D1 -0.85937 -0.00000 -0.00001 -0.00001 -0.00002 -0.85939 D2 1.25628 0.00000 -0.00002 0.00002 0.00000 1.25628 D3 -3.00396 -0.00000 0.00007 -0.00002 0.00004 -3.00392 D4 1.17776 -0.00000 -0.00009 0.00005 -0.00005 1.17771 D5 -2.98977 0.00000 -0.00011 0.00008 -0.00002 -2.98980 D6 -0.96682 0.00000 -0.00002 0.00003 0.00001 -0.96681 D7 -3.05151 -0.00000 -0.00010 0.00005 -0.00005 -3.05156 D8 -0.93586 -0.00000 -0.00011 0.00008 -0.00003 -0.93589 D9 1.08709 -0.00000 -0.00002 0.00003 0.00001 1.08710 D10 0.83078 0.00000 0.00024 -0.00003 0.00020 0.83098 D11 -2.48960 0.00000 0.00032 0.00014 0.00046 -2.48914 D12 -1.35535 0.00000 0.00028 0.00007 0.00035 -1.35500 D13 -1.24807 0.00000 0.00041 -0.00012 0.00029 -1.24778 D14 1.71474 0.00000 0.00049 0.00006 0.00054 1.71528 D15 2.84899 0.00000 0.00045 -0.00001 0.00044 2.84943 D16 3.03502 -0.00000 0.00033 -0.00015 0.00018 3.03520 D17 -0.28536 -0.00000 0.00041 0.00002 0.00043 -0.28493 D18 0.84889 -0.00000 0.00037 -0.00005 0.00033 0.84922 D19 0.92108 -0.00000 -0.00010 0.00006 -0.00004 0.92104 D20 -1.23055 -0.00000 -0.00004 -0.00002 -0.00006 -1.23061 D21 3.03108 -0.00000 -0.00002 -0.00002 -0.00004 3.03104 D22 -1.17048 0.00000 -0.00006 0.00007 0.00001 -1.17048 D23 2.96106 0.00000 -0.00000 -0.00001 -0.00001 2.96105 D24 0.93952 0.00000 0.00002 -0.00001 0.00000 0.93952 D25 3.04343 -0.00000 -0.00010 -0.00002 -0.00012 3.04331 D26 0.89179 -0.00000 -0.00004 -0.00010 -0.00014 0.89165 D27 -1.12975 -0.00000 -0.00003 -0.00010 -0.00013 -1.12988 D28 -0.91762 -0.00000 0.00005 -0.00011 -0.00006 -0.91768 D29 1.19469 -0.00000 0.00007 -0.00012 -0.00005 1.19463 D30 -3.05267 0.00000 0.00010 -0.00006 0.00003 -3.05264 D31 1.22767 -0.00000 -0.00004 -0.00001 -0.00005 1.22762 D32 -2.94320 -0.00000 -0.00002 -0.00003 -0.00005 -2.94325 D33 -0.90738 0.00000 0.00000 0.00003 0.00003 -0.90734 D34 -3.03641 -0.00000 -0.00001 -0.00004 -0.00005 -3.03646 D35 -0.92411 -0.00000 0.00001 -0.00005 -0.00004 -0.92415 D36 1.11172 0.00000 0.00003 0.00001 0.00004 1.11176 D37 0.79798 0.00000 0.00008 0.00007 0.00015 0.79814 D38 2.96449 0.00000 0.00014 0.00003 0.00017 2.96466 D39 -1.16742 0.00001 0.00024 -0.00006 0.00018 -1.16724 D40 -1.33235 -0.00000 0.00006 0.00005 0.00011 -1.33224 D41 0.83415 -0.00000 0.00012 0.00001 0.00013 0.83428 D42 2.98543 0.00000 0.00022 -0.00008 0.00014 2.98557 D43 2.94266 -0.00000 -0.00001 0.00009 0.00008 2.94274 D44 -1.17402 -0.00000 0.00005 0.00004 0.00009 -1.17393 D45 0.97726 0.00000 0.00015 -0.00004 0.00010 0.97737 D46 -0.77340 -0.00001 -0.00027 -0.00000 -0.00028 -0.77367 D47 2.54849 -0.00001 -0.00036 -0.00019 -0.00055 2.54794 D48 1.35352 0.00001 -0.00013 -0.00010 -0.00022 1.35330 D49 -2.94026 -0.00000 -0.00032 0.00010 -0.00022 -2.94048 D50 0.38163 -0.00000 -0.00041 -0.00008 -0.00049 0.38113 D51 -0.81334 0.00002 -0.00017 0.00001 -0.00017 -0.81351 D52 1.26418 -0.00001 -0.00041 0.00003 -0.00039 1.26379 D53 -1.69711 -0.00002 -0.00050 -0.00016 -0.00066 -1.69778 D54 -2.89208 0.00000 -0.00027 -0.00007 -0.00034 -2.89242 D55 -3.06189 -0.00000 0.00013 0.00007 0.00020 -3.06169 D56 1.02481 -0.00000 0.00008 0.00013 0.00021 1.02502 D57 -1.00935 0.00000 0.00014 0.00011 0.00024 -1.00910 D58 -0.91666 -0.00000 0.00012 0.00000 0.00013 -0.91653 D59 -3.11315 -0.00000 0.00008 0.00006 0.00014 -3.11301 D60 1.13588 0.00000 0.00013 0.00004 0.00017 1.13605 D61 1.08160 0.00000 0.00012 0.00017 0.00029 1.08189 D62 -1.11489 0.00000 0.00007 0.00023 0.00030 -1.11459 D63 3.13414 0.00001 0.00013 0.00021 0.00033 3.13447 D64 0.85860 0.00000 -0.00007 0.00017 0.00010 0.85871 D65 2.99781 -0.00000 -0.00015 0.00018 0.00003 2.99783 D66 -1.20856 0.00000 -0.00008 0.00016 0.00008 -1.20847 D67 -1.17654 0.00000 0.00007 0.00014 0.00021 -1.17633 D68 0.96266 0.00000 -0.00001 0.00015 0.00013 0.96279 D69 3.03949 0.00000 0.00006 0.00013 0.00018 3.03967 D70 3.01837 -0.00000 -0.00000 0.00004 0.00004 3.01841 D71 -1.12562 -0.00001 -0.00009 0.00005 -0.00003 -1.12565 D72 0.95121 -0.00000 -0.00001 0.00003 0.00002 0.95123 D73 -2.75078 0.00000 0.00024 -0.00008 0.00015 -2.75063 D74 -0.15253 0.00000 0.00015 -0.00019 -0.00004 -0.15257 D75 0.21123 0.00000 0.00032 0.00009 0.00041 0.21164 D76 2.80947 0.00000 0.00023 -0.00001 0.00022 2.80969 D77 -0.26515 0.00000 0.00008 -0.00001 0.00007 -0.26508 D78 -2.46153 0.00000 0.00016 0.00002 0.00019 -2.46134 D79 1.87265 0.00000 0.00011 -0.00001 0.00010 1.87275 D80 -2.86185 0.00000 0.00024 0.00006 0.00031 -2.86154 D81 1.22496 0.00000 0.00033 0.00010 0.00042 1.22539 D82 -0.72405 0.00000 0.00027 0.00007 0.00034 -0.72371 D83 1.35023 -0.00001 0.00019 0.00006 0.00025 1.35048 D84 -0.84614 -0.00000 0.00027 0.00009 0.00036 -0.84578 D85 -2.79516 -0.00001 0.00022 0.00006 0.00028 -2.79488 D86 -0.28212 -0.00000 -0.00035 -0.00005 -0.00040 -0.28252 D87 -2.47131 -0.00000 -0.00030 -0.00003 -0.00033 -2.47164 D88 1.78135 0.00000 -0.00032 -0.00005 -0.00036 1.78099 D89 1.88423 -0.00000 -0.00043 -0.00007 -0.00050 1.88373 D90 -0.30495 -0.00000 -0.00039 -0.00005 -0.00043 -0.30539 D91 -2.33548 -0.00000 -0.00041 -0.00006 -0.00046 -2.33595 D92 -2.37373 -0.00000 -0.00043 -0.00004 -0.00047 -2.37420 D93 1.72027 -0.00000 -0.00038 -0.00002 -0.00040 1.71987 D94 -0.31025 -0.00000 -0.00040 -0.00003 -0.00044 -0.31069 D95 0.87032 0.00001 0.00026 0.00006 0.00032 0.87064 D96 3.10944 0.00001 0.00030 -0.00002 0.00028 3.10972 D97 -1.16154 0.00000 0.00031 -0.00005 0.00026 -1.16128 D98 3.05462 0.00000 0.00015 0.00004 0.00019 3.05482 D99 -0.98944 0.00000 0.00019 -0.00004 0.00015 -0.98929 D100 1.02277 -0.00000 0.00020 -0.00007 0.00013 1.02290 D101 -1.19666 0.00000 0.00024 0.00004 0.00028 -1.19638 D102 1.04246 0.00000 0.00028 -0.00004 0.00024 1.04270 D103 3.05467 -0.00000 0.00029 -0.00007 0.00022 3.05489 D104 -3.08845 -0.00000 -0.00027 0.00000 -0.00027 -3.08872 D105 1.07724 0.00000 -0.00024 0.00001 -0.00024 1.07701 D106 -0.94692 0.00000 -0.00020 -0.00001 -0.00021 -0.94713 D107 0.97709 0.00000 -0.00022 0.00004 -0.00018 0.97691 D108 -1.14040 0.00000 -0.00019 0.00005 -0.00014 -1.14054 D109 3.11861 0.00000 -0.00015 0.00003 -0.00011 3.11850 D110 -1.05447 -0.00000 -0.00029 0.00004 -0.00025 -1.05472 D111 3.11123 -0.00000 -0.00025 0.00004 -0.00021 3.11101 D112 1.08706 -0.00000 -0.00021 0.00003 -0.00019 1.08687 D113 -0.93815 0.00000 0.00021 -0.00008 0.00013 -0.93802 D114 1.12008 0.00000 0.00023 -0.00010 0.00013 1.12021 D115 -3.05922 0.00000 0.00010 -0.00005 0.00004 -3.05918 D116 3.11971 0.00000 0.00018 -0.00003 0.00015 3.11986 D117 -1.10524 -0.00000 0.00021 -0.00006 0.00015 -1.10509 D118 0.99864 -0.00000 0.00007 -0.00001 0.00007 0.99871 D119 1.09091 0.00000 0.00014 0.00000 0.00014 1.09105 D120 -3.13405 0.00000 0.00016 -0.00002 0.00014 -3.13391 D121 -1.03016 0.00000 0.00003 0.00003 0.00006 -1.03011 D122 -3.12637 -0.00000 -0.00013 0.00000 -0.00013 -3.12650 D123 1.12903 -0.00000 -0.00019 0.00000 -0.00019 1.12884 D124 -0.98906 -0.00000 -0.00019 0.00000 -0.00018 -0.98924 D125 1.02304 0.00000 -0.00023 0.00007 -0.00016 1.02288 D126 -1.00474 0.00000 -0.00029 0.00007 -0.00022 -1.00496 D127 -3.12283 0.00000 -0.00028 0.00007 -0.00022 -3.12304 D128 -1.00620 0.00000 -0.00019 0.00003 -0.00016 -1.00636 D129 -3.03398 -0.00000 -0.00025 0.00003 -0.00022 -3.03420 D130 1.13112 0.00000 -0.00024 0.00002 -0.00022 1.13090 D131 0.95106 0.00000 0.00010 0.00003 0.00013 0.95119 D132 -1.15973 0.00000 0.00004 0.00007 0.00010 -1.15963 D133 3.08213 0.00000 0.00002 0.00007 0.00009 3.08222 D134 3.07754 0.00000 0.00005 0.00003 0.00007 3.07762 D135 0.96675 -0.00000 -0.00002 0.00007 0.00005 0.96680 D136 -1.07457 -0.00000 -0.00003 0.00007 0.00004 -1.07453 D137 -1.16388 0.00000 0.00007 0.00005 0.00012 -1.16376 D138 3.00852 0.00000 0.00001 0.00009 0.00009 3.00861 D139 0.96719 0.00000 -0.00001 0.00009 0.00008 0.96728 D140 -0.94871 -0.00000 0.00006 -0.00004 0.00002 -0.94869 D141 1.15988 0.00000 0.00003 -0.00003 -0.00000 1.15988 D142 -3.07937 0.00000 0.00001 -0.00002 -0.00001 -3.07938 D143 1.16367 -0.00000 0.00006 -0.00007 -0.00000 1.16367 D144 -3.01092 -0.00000 0.00004 -0.00007 -0.00003 -3.01095 D145 -0.96699 -0.00000 0.00001 -0.00005 -0.00004 -0.96702 D146 -3.08571 -0.00000 0.00009 -0.00006 0.00003 -3.08568 D147 -0.97712 -0.00000 0.00006 -0.00006 0.00000 -0.97711 D148 1.06682 0.00000 0.00004 -0.00004 -0.00001 1.06681 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001489 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-4.179782D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5417 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4983 -DE/DX = 0.0 ! ! R3 R(1,39) 1.1025 -DE/DX = 0.0 ! ! R4 R(1,40) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5317 -DE/DX = 0.0 ! ! R6 R(2,37) 1.097 -DE/DX = 0.0 ! ! R7 R(2,38) 1.094 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5365 -DE/DX = 0.0 ! ! R9 R(3,35) 1.097 -DE/DX = 0.0 ! ! R10 R(3,36) 1.0954 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5596 -DE/DX = 0.0 ! ! R12 R(4,33) 1.098 -DE/DX = 0.0 ! ! R13 R(4,34) 1.0932 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5029 -DE/DX = 0.0 ! ! R15 R(5,10) 1.568 -DE/DX = 0.0 ! ! R16 R(5,29) 1.5745 -DE/DX = 0.0 ! ! R17 R(6,7) 1.4702 -DE/DX = 0.0 ! ! R18 R(6,28) 2.3166 -DE/DX = 0.0 ! ! R19 R(7,8) 1.5071 -DE/DX = 0.0 ! ! R20 R(7,27) 1.0894 -DE/DX = 0.0 ! ! R21 R(7,28) 2.0666 -DE/DX = 0.0 ! ! R22 R(8,9) 1.5515 -DE/DX = 0.0 ! ! R23 R(8,25) 1.0961 -DE/DX = 0.0 ! ! R24 R(8,26) 1.0997 -DE/DX = 0.0 ! ! R25 R(9,10) 1.5497 -DE/DX = 0.0 ! ! R26 R(9,18) 1.542 -DE/DX = 0.0 ! ! R27 R(9,24) 1.0981 -DE/DX = 0.0 ! ! R28 R(10,11) 1.5443 -DE/DX = 0.0 ! ! R29 R(10,23) 1.0989 -DE/DX = 0.0 ! ! R30 R(11,12) 1.0947 -DE/DX = 0.0 ! ! R31 R(11,13) 1.0983 -DE/DX = 0.0 ! ! R32 R(11,14) 1.5383 -DE/DX = 0.0 ! ! R33 R(14,15) 1.0956 -DE/DX = 0.0 ! ! R34 R(14,16) 1.0992 -DE/DX = 0.0 ! ! R35 R(14,17) 1.5331 -DE/DX = 0.0 ! ! R36 R(17,18) 1.5331 -DE/DX = 0.0 ! ! R37 R(17,21) 1.0992 -DE/DX = 0.0 ! ! R38 R(17,22) 1.0956 -DE/DX = 0.0 ! ! R39 R(18,19) 1.1003 -DE/DX = 0.0 ! ! R40 R(18,20) 1.0974 -DE/DX = 0.0 ! ! R41 R(29,30) 1.0908 -DE/DX = 0.0 ! ! R42 R(29,31) 1.0939 -DE/DX = 0.0 ! ! R43 R(29,32) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6174 -DE/DX = 0.0 ! ! A2 A(2,1,39) 109.3648 -DE/DX = 0.0 ! ! A3 A(2,1,40) 112.017 -DE/DX = 0.0 ! ! A4 A(6,1,39) 105.3101 -DE/DX = 0.0 ! ! A5 A(6,1,40) 110.7321 -DE/DX = 0.0 ! ! A6 A(39,1,40) 106.3793 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2835 -DE/DX = 0.0 ! ! A8 A(1,2,37) 107.98 -DE/DX = 0.0 ! ! A9 A(1,2,38) 108.9358 -DE/DX = 0.0 ! ! A10 A(3,2,37) 110.3229 -DE/DX = 0.0 ! ! A11 A(3,2,38) 111.139 -DE/DX = 0.0 ! ! A12 A(37,2,38) 107.0321 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.2963 -DE/DX = 0.0 ! ! A14 A(2,3,35) 109.7935 -DE/DX = 0.0 ! ! A15 A(2,3,36) 109.572 -DE/DX = 0.0 ! ! A16 A(4,3,35) 110.4403 -DE/DX = 0.0 ! ! A17 A(4,3,36) 108.6945 -DE/DX = 0.0 ! ! A18 A(35,3,36) 105.8298 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.8864 -DE/DX = 0.0 ! ! A20 A(3,4,33) 109.4194 -DE/DX = 0.0 ! ! A21 A(3,4,34) 109.4981 -DE/DX = 0.0 ! ! A22 A(5,4,33) 107.521 -DE/DX = 0.0 ! ! A23 A(5,4,34) 108.4724 -DE/DX = 0.0 ! ! A24 A(33,4,34) 106.721 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.4738 -DE/DX = 0.0 ! ! A26 A(4,5,10) 111.6629 -DE/DX = 0.0 ! ! A27 A(4,5,29) 109.6711 -DE/DX = 0.0 ! ! A28 A(6,5,10) 111.6275 -DE/DX = 0.0 ! ! A29 A(6,5,29) 103.2427 -DE/DX = 0.0 ! ! A30 A(10,5,29) 110.8355 -DE/DX = 0.0 ! ! A31 A(1,6,5) 119.7164 -DE/DX = 0.0 ! ! A32 A(1,6,7) 119.3224 -DE/DX = 0.0 ! ! A33 A(1,6,28) 104.303 -DE/DX = 0.0 ! ! A34 A(5,6,7) 120.1582 -DE/DX = 0.0 ! ! A35 A(5,6,28) 111.3038 -DE/DX = 0.0 ! ! A36 A(6,7,8) 121.856 -DE/DX = 0.0 ! ! A37 A(6,7,27) 115.2843 -DE/DX = 0.0 ! ! A38 A(8,7,27) 115.5932 -DE/DX = 0.0 ! ! A39 A(8,7,28) 113.4577 -DE/DX = 0.0 ! ! A40 A(27,7,28) 102.9982 -DE/DX = 0.0 ! ! A41 A(7,8,9) 116.3165 -DE/DX = 0.0 ! ! A42 A(7,8,25) 107.9111 -DE/DX = 0.0 ! ! A43 A(7,8,26) 105.332 -DE/DX = 0.0 ! ! A44 A(9,8,25) 111.2904 -DE/DX = 0.0 ! ! A45 A(9,8,26) 110.3091 -DE/DX = 0.0 ! ! A46 A(25,8,26) 104.9244 -DE/DX = 0.0 ! ! A47 A(8,9,10) 113.8055 -DE/DX = 0.0 ! ! A48 A(8,9,18) 110.3728 -DE/DX = 0.0 ! ! A49 A(8,9,24) 107.3623 -DE/DX = 0.0 ! ! A50 A(10,9,18) 110.8982 -DE/DX = 0.0 ! ! A51 A(10,9,24) 107.0123 -DE/DX = 0.0 ! ! A52 A(18,9,24) 107.0445 -DE/DX = 0.0 ! ! A53 A(5,10,9) 112.7354 -DE/DX = 0.0 ! ! A54 A(5,10,11) 114.1543 -DE/DX = 0.0 ! ! A55 A(5,10,23) 105.8105 -DE/DX = 0.0 ! ! A56 A(9,10,11) 109.5554 -DE/DX = 0.0 ! ! A57 A(9,10,23) 107.8099 -DE/DX = 0.0 ! ! A58 A(11,10,23) 106.3142 -DE/DX = 0.0 ! ! A59 A(10,11,12) 110.5082 -DE/DX = 0.0 ! ! A60 A(10,11,13) 110.2214 -DE/DX = 0.0 ! ! A61 A(10,11,14) 111.2165 -DE/DX = 0.0 ! ! A62 A(12,11,13) 106.8906 -DE/DX = 0.0 ! ! A63 A(12,11,14) 109.2564 -DE/DX = 0.0 ! ! A64 A(13,11,14) 108.6303 -DE/DX = 0.0 ! ! A65 A(11,14,15) 109.3442 -DE/DX = 0.0 ! ! A66 A(11,14,16) 109.2758 -DE/DX = 0.0 ! ! A67 A(11,14,17) 111.5948 -DE/DX = 0.0 ! ! A68 A(15,14,16) 106.4779 -DE/DX = 0.0 ! ! A69 A(15,14,17) 110.4228 -DE/DX = 0.0 ! ! A70 A(16,14,17) 109.5865 -DE/DX = 0.0 ! ! A71 A(14,17,18) 111.0454 -DE/DX = 0.0 ! ! A72 A(14,17,21) 109.5472 -DE/DX = 0.0 ! ! A73 A(14,17,22) 110.4278 -DE/DX = 0.0 ! ! A74 A(18,17,21) 109.392 -DE/DX = 0.0 ! ! A75 A(18,17,22) 109.843 -DE/DX = 0.0 ! ! A76 A(21,17,22) 106.4741 -DE/DX = 0.0 ! ! A77 A(9,18,17) 111.9552 -DE/DX = 0.0 ! ! A78 A(9,18,19) 108.7669 -DE/DX = 0.0 ! ! A79 A(9,18,20) 109.3347 -DE/DX = 0.0 ! ! A80 A(17,18,19) 109.6482 -DE/DX = 0.0 ! ! A81 A(17,18,20) 110.4273 -DE/DX = 0.0 ! ! A82 A(19,18,20) 106.5473 -DE/DX = 0.0 ! ! A83 A(5,29,30) 111.9766 -DE/DX = 0.0 ! ! A84 A(5,29,31) 113.0342 -DE/DX = 0.0 ! ! A85 A(5,29,32) 107.6527 -DE/DX = 0.0 ! ! A86 A(30,29,31) 108.237 -DE/DX = 0.0 ! ! A87 A(30,29,32) 107.8995 -DE/DX = 0.0 ! ! A88 A(31,29,32) 107.8426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -49.2386 -DE/DX = 0.0 ! ! D2 D(6,1,2,37) 71.9793 -DE/DX = 0.0 ! ! D3 D(6,1,2,38) -172.1142 -DE/DX = 0.0 ! ! D4 D(39,1,2,3) 67.4807 -DE/DX = 0.0 ! ! D5 D(39,1,2,37) -171.3015 -DE/DX = 0.0 ! ! D6 D(39,1,2,38) -55.395 -DE/DX = 0.0 ! ! D7 D(40,1,2,3) -174.8388 -DE/DX = 0.0 ! ! D8 D(40,1,2,37) -53.6209 -DE/DX = 0.0 ! ! D9 D(40,1,2,38) 62.2855 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 47.6 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -142.6436 -DE/DX = 0.0 ! ! D12 D(2,1,6,28) -77.6557 -DE/DX = 0.0 ! ! D13 D(39,1,6,5) -71.5091 -DE/DX = 0.0 ! ! D14 D(39,1,6,7) 98.2473 -DE/DX = 0.0 ! ! D15 D(39,1,6,28) 163.2351 -DE/DX = 0.0 ! ! D16 D(40,1,6,5) 173.8938 -DE/DX = 0.0 ! ! D17 D(40,1,6,7) -16.3498 -DE/DX = 0.0 ! ! D18 D(40,1,6,28) 48.6381 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 52.7742 -DE/DX = 0.0 ! ! D20 D(1,2,3,35) -70.5056 -DE/DX = 0.0 ! ! D21 D(1,2,3,36) 173.6683 -DE/DX = 0.0 ! ! D22 D(37,2,3,4) -67.0637 -DE/DX = 0.0 ! ! D23 D(37,2,3,35) 169.6565 -DE/DX = 0.0 ! ! D24 D(37,2,3,36) 53.8304 -DE/DX = 0.0 ! ! D25 D(38,2,3,4) 174.3757 -DE/DX = 0.0 ! ! D26 D(38,2,3,35) 51.0959 -DE/DX = 0.0 ! ! D27 D(38,2,3,36) -64.7302 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -52.5758 -DE/DX = 0.0 ! ! D29 D(2,3,4,33) 68.4505 -DE/DX = 0.0 ! ! D30 D(2,3,4,34) -174.9052 -DE/DX = 0.0 ! ! D31 D(35,3,4,5) 70.3406 -DE/DX = 0.0 ! ! D32 D(35,3,4,33) -168.6332 -DE/DX = 0.0 ! ! D33 D(35,3,4,34) -51.9888 -DE/DX = 0.0 ! ! D34 D(36,3,4,5) -173.9737 -DE/DX = 0.0 ! ! D35 D(36,3,4,33) -52.9475 -DE/DX = 0.0 ! ! D36 D(36,3,4,34) 63.6969 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 45.7211 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) 169.8527 -DE/DX = 0.0 ! ! D39 D(3,4,5,29) -66.8881 -DE/DX = 0.0 ! ! D40 D(33,4,5,6) -76.3382 -DE/DX = 0.0 ! ! D41 D(33,4,5,10) 47.7933 -DE/DX = 0.0 ! ! D42 D(33,4,5,29) 171.0526 -DE/DX = 0.0 ! ! D43 D(34,4,5,6) 168.6022 -DE/DX = 0.0 ! ! D44 D(34,4,5,10) -67.2663 -DE/DX = 0.0 ! ! D45 D(34,4,5,29) 55.993 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -44.3124 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) 146.0179 -DE/DX = 0.0 ! ! D48 D(4,5,6,28) 77.5511 -DE/DX = 0.0 ! ! D49 D(10,5,6,1) -168.4647 -DE/DX = 0.0 ! ! D50 D(10,5,6,7) 21.8656 -DE/DX = 0.0 ! ! D51 D(10,5,6,28) -46.6011 -DE/DX = 0.0 ! ! D52 D(29,5,6,1) 72.4322 -DE/DX = 0.0 ! ! D53 D(29,5,6,7) -97.2375 -DE/DX = 0.0 ! ! D54 D(29,5,6,28) -165.7042 -DE/DX = 0.0 ! ! D55 D(4,5,10,9) -175.4333 -DE/DX = 0.0 ! ! D56 D(4,5,10,11) 58.717 -DE/DX = 0.0 ! ! D57 D(4,5,10,23) -57.8314 -DE/DX = 0.0 ! ! D58 D(6,5,10,9) -52.5206 -DE/DX = 0.0 ! ! D59 D(6,5,10,11) -178.3703 -DE/DX = 0.0 ! ! D60 D(6,5,10,23) 65.0813 -DE/DX = 0.0 ! ! D61 D(29,5,10,9) 61.9709 -DE/DX = 0.0 ! ! D62 D(29,5,10,11) -63.8788 -DE/DX = 0.0 ! ! D63 D(29,5,10,23) 179.5728 -DE/DX = 0.0 ! ! D64 D(4,5,29,30) 49.1944 -DE/DX = 0.0 ! ! D65 D(4,5,29,31) 171.7616 -DE/DX = 0.0 ! ! D66 D(4,5,29,32) -69.2451 -DE/DX = 0.0 ! ! D67 D(6,5,29,30) -67.4107 -DE/DX = 0.0 ! ! D68 D(6,5,29,31) 55.1565 -DE/DX = 0.0 ! ! D69 D(6,5,29,32) 174.1498 -DE/DX = 0.0 ! ! D70 D(10,5,29,30) 172.9397 -DE/DX = 0.0 ! ! D71 D(10,5,29,31) -64.4931 -DE/DX = 0.0 ! ! D72 D(10,5,29,32) 54.5002 -DE/DX = 0.0 ! ! D73 D(1,6,7,8) -157.6079 -DE/DX = 0.0 ! ! D74 D(1,6,7,27) -8.7394 -DE/DX = 0.0 ! ! D75 D(5,6,7,8) 12.1024 -DE/DX = 0.0 ! ! D76 D(5,6,7,27) 160.9709 -DE/DX = 0.0 ! ! D77 D(6,7,8,9) -15.1921 -DE/DX = 0.0 ! ! D78 D(6,7,8,25) -141.035 -DE/DX = 0.0 ! ! D79 D(6,7,8,26) 107.2948 -DE/DX = 0.0 ! ! D80 D(27,7,8,9) -163.9718 -DE/DX = 0.0 ! ! D81 D(27,7,8,25) 70.1853 -DE/DX = 0.0 ! ! D82 D(27,7,8,26) -41.4849 -DE/DX = 0.0 ! ! D83 D(28,7,8,9) 77.3624 -DE/DX = 0.0 ! ! D84 D(28,7,8,25) -48.4805 -DE/DX = 0.0 ! ! D85 D(28,7,8,26) -160.1507 -DE/DX = 0.0 ! ! D86 D(7,8,9,10) -16.1643 -DE/DX = 0.0 ! ! D87 D(7,8,9,18) -141.5954 -DE/DX = 0.0 ! ! D88 D(7,8,9,24) 102.0639 -DE/DX = 0.0 ! ! D89 D(25,8,9,10) 107.9585 -DE/DX = 0.0 ! ! D90 D(25,8,9,18) -17.4726 -DE/DX = 0.0 ! ! D91 D(25,8,9,24) -133.8133 -DE/DX = 0.0 ! ! D92 D(26,8,9,10) -136.0044 -DE/DX = 0.0 ! ! D93 D(26,8,9,18) 98.5645 -DE/DX = 0.0 ! ! D94 D(26,8,9,24) -17.7762 -DE/DX = 0.0 ! ! D95 D(8,9,10,5) 49.8655 -DE/DX = 0.0 ! ! D96 D(8,9,10,11) 178.1576 -DE/DX = 0.0 ! ! D97 D(8,9,10,23) -66.5513 -DE/DX = 0.0 ! ! D98 D(18,9,10,5) 175.017 -DE/DX = 0.0 ! ! D99 D(18,9,10,11) -56.6908 -DE/DX = 0.0 ! ! D100 D(18,9,10,23) 58.6002 -DE/DX = 0.0 ! ! D101 D(24,9,10,5) -68.5636 -DE/DX = 0.0 ! ! D102 D(24,9,10,11) 59.7286 -DE/DX = 0.0 ! ! D103 D(24,9,10,23) 175.0196 -DE/DX = 0.0 ! ! D104 D(8,9,18,17) -176.9551 -DE/DX = 0.0 ! ! D105 D(8,9,18,19) 61.7216 -DE/DX = 0.0 ! ! D106 D(8,9,18,20) -54.2547 -DE/DX = 0.0 ! ! D107 D(10,9,18,17) 55.9829 -DE/DX = 0.0 ! ! D108 D(10,9,18,19) -65.3403 -DE/DX = 0.0 ! ! D109 D(10,9,18,20) 178.6834 -DE/DX = 0.0 ! ! D110 D(24,9,18,17) -60.4166 -DE/DX = 0.0 ! ! D111 D(24,9,18,19) 178.2602 -DE/DX = 0.0 ! ! D112 D(24,9,18,20) 62.2839 -DE/DX = 0.0 ! ! D113 D(5,10,11,12) -53.752 -DE/DX = 0.0 ! ! D114 D(5,10,11,13) 64.176 -DE/DX = 0.0 ! ! D115 D(5,10,11,14) -175.2804 -DE/DX = 0.0 ! ! D116 D(9,10,11,12) 178.7464 -DE/DX = 0.0 ! ! D117 D(9,10,11,13) -63.3255 -DE/DX = 0.0 ! ! D118 D(9,10,11,14) 57.218 -DE/DX = 0.0 ! ! D119 D(23,10,11,12) 62.5043 -DE/DX = 0.0 ! ! D120 D(23,10,11,13) -179.5676 -DE/DX = 0.0 ! ! D121 D(23,10,11,14) -59.0241 -DE/DX = 0.0 ! ! D122 D(10,11,14,15) -179.128 -DE/DX = 0.0 ! ! D123 D(10,11,14,16) 64.6887 -DE/DX = 0.0 ! ! D124 D(10,11,14,17) -56.6688 -DE/DX = 0.0 ! ! D125 D(12,11,14,15) 58.616 -DE/DX = 0.0 ! ! D126 D(12,11,14,16) -57.5672 -DE/DX = 0.0 ! ! D127 D(12,11,14,17) -178.9247 -DE/DX = 0.0 ! ! D128 D(13,11,14,15) -57.6509 -DE/DX = 0.0 ! ! D129 D(13,11,14,16) -173.8342 -DE/DX = 0.0 ! ! D130 D(13,11,14,17) 64.8083 -DE/DX = 0.0 ! ! D131 D(11,14,17,18) 54.4917 -DE/DX = 0.0 ! ! D132 D(11,14,17,21) -66.4476 -DE/DX = 0.0 ! ! D133 D(11,14,17,22) 176.5931 -DE/DX = 0.0 ! ! D134 D(15,14,17,18) 176.3302 -DE/DX = 0.0 ! ! D135 D(15,14,17,21) 55.3909 -DE/DX = 0.0 ! ! D136 D(15,14,17,22) -61.5683 -DE/DX = 0.0 ! ! D137 D(16,14,17,18) -66.6853 -DE/DX = 0.0 ! ! D138 D(16,14,17,21) 172.3754 -DE/DX = 0.0 ! ! D139 D(16,14,17,22) 55.4161 -DE/DX = 0.0 ! ! D140 D(14,17,18,9) -54.3573 -DE/DX = 0.0 ! ! D141 D(14,17,18,19) 66.4564 -DE/DX = 0.0 ! ! D142 D(14,17,18,20) -176.4349 -DE/DX = 0.0 ! ! D143 D(21,17,18,9) 66.6734 -DE/DX = 0.0 ! ! D144 D(21,17,18,19) -172.513 -DE/DX = 0.0 ! ! D145 D(21,17,18,20) -55.4042 -DE/DX = 0.0 ! ! D146 D(22,17,18,9) -176.7983 -DE/DX = 0.0 ! ! D147 D(22,17,18,19) -55.9846 -DE/DX = 0.0 ! ! D148 D(22,17,18,20) 61.1241 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074075 -0.023340 -0.112334 2 6 0 -0.039282 -0.021606 1.425173 3 6 0 1.340712 0.063949 2.084321 4 6 0 2.168541 1.244176 1.552647 5 6 0 2.299746 1.307084 -0.000156 6 6 0 0.953364 1.075499 -0.626530 7 6 0 0.591353 1.762844 -1.874746 8 6 0 1.614365 2.493564 -2.705982 9 6 0 2.970361 2.798196 -2.016426 10 6 0 2.931920 2.661793 -0.473218 11 6 0 4.336480 2.939854 0.105435 12 1 0 4.322092 2.869378 1.197802 13 1 0 5.050867 2.186794 -0.253544 14 6 0 4.842476 4.332943 -0.306448 15 1 0 5.844806 4.491657 0.106365 16 1 0 4.195761 5.100861 0.141118 17 6 0 4.859026 4.499423 -1.830420 18 6 0 3.483303 4.191468 -2.432853 19 1 0 2.756928 4.949256 -2.102983 20 1 0 3.522476 4.251876 -3.527934 21 1 0 5.607951 3.823059 -2.266153 22 1 0 5.164166 5.516319 -2.100694 23 1 0 2.275164 3.451319 -0.082278 24 1 0 3.698174 2.063605 -2.385855 25 1 0 1.147283 3.408946 -3.087358 26 1 0 1.770682 1.864174 -3.594080 27 1 0 -0.233866 1.317056 -2.428957 28 35 0 -0.370080 2.972834 -0.502738 29 6 0 3.150001 0.084020 -0.510181 30 1 0 2.799492 -0.859989 -0.090873 31 1 0 3.157336 -0.007320 -1.600253 32 1 0 4.180375 0.236118 -0.180031 33 1 0 1.714688 2.187269 1.884502 34 1 0 3.172485 1.209350 1.983971 35 1 0 1.881138 -0.879528 1.938598 36 1 0 1.223592 0.176990 3.167596 37 1 0 -0.655475 0.837391 1.718336 38 1 0 -0.573095 -0.922196 1.742821 39 1 0 0.554485 -0.959174 -0.442424 40 1 0 -0.907121 0.007178 -0.596092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541681 0.000000 3 C 2.537179 1.531724 0.000000 4 C 2.960666 2.548124 1.536526 0.000000 5 C 2.595423 3.044344 2.609631 1.559606 0.000000 6 C 1.498330 2.529520 2.919243 2.500783 1.502904 7 C 2.562055 3.804133 4.372870 3.808354 2.576900 8 C 3.928652 5.111465 5.378189 4.472583 3.032981 9 C 4.469351 5.371576 5.191144 3.974440 2.595859 10 C 3.937950 4.430865 3.977655 2.587763 1.568014 11 C 5.195770 5.446030 4.600156 3.109615 2.612541 12 H 5.303764 5.237467 4.188671 2.721209 2.822365 13 H 5.447301 5.796959 4.872097 3.529683 2.899441 14 C 6.461619 6.766991 6.016845 4.488501 3.964229 15 H 7.330372 7.532017 6.618441 5.113980 4.766582 16 H 6.581030 6.769347 6.107194 4.579962 4.243533 17 C 6.804627 7.418356 6.883106 5.411144 4.482277 18 C 5.896800 6.711406 6.483206 5.128289 3.954554 19 H 5.990583 6.706426 6.588277 5.238077 4.230404 20 H 6.468019 7.448627 7.334591 6.057368 4.755217 21 H 7.075133 7.765216 7.160088 5.750080 4.733824 22 H 7.781415 8.377125 7.865207 6.369606 5.507705 23 H 4.113265 4.437372 4.128150 2.748786 2.145948 24 H 4.760077 5.730674 5.434954 4.303841 2.866964 25 H 4.667240 5.791335 6.162197 5.221000 3.908556 26 H 4.308566 5.659067 5.972430 5.199181 3.675125 27 H 2.694110 4.084630 4.941583 4.650811 3.509753 28 Br 3.053972 3.576722 4.252210 3.695600 3.186736 29 C 3.103406 3.732061 3.163126 2.562125 1.574465 30 H 2.851025 3.325646 2.777259 2.743496 2.225799 31 H 3.423545 4.401338 4.108684 3.533375 2.241300 32 H 4.115045 4.522013 3.636016 2.840041 2.171655 33 H 3.400847 2.857713 2.165242 1.097969 2.160777 34 H 3.938802 3.484674 2.162731 1.093233 2.169789 35 H 2.864412 2.165097 1.097016 2.177539 2.952164 36 H 3.481302 2.161094 1.095436 2.154036 3.531271 37 H 2.150454 1.097048 2.171847 2.857969 3.450675 38 H 2.160641 1.094038 2.179854 3.499414 4.032477 39 H 1.102515 2.172444 2.837142 3.382342 2.894384 40 H 1.094394 2.199883 3.498655 3.950561 3.511252 6 7 8 9 10 6 C 0.000000 7 C 1.470217 0.000000 8 C 2.602298 1.507136 0.000000 9 C 2.994623 2.598404 1.551455 0.000000 10 C 2.540574 2.872394 2.597978 1.549701 0.000000 11 C 3.931547 4.396867 3.938673 2.527576 1.544326 12 H 4.230190 4.958163 4.765768 3.487621 2.183569 13 H 4.261880 4.763958 4.232978 2.794650 2.182617 14 C 5.083167 5.209320 4.422870 2.963830 2.543772 15 H 6.011112 6.242595 5.458782 3.954300 3.488441 16 H 5.225510 5.310162 4.644090 3.385095 2.814916 17 C 5.331678 5.069897 3.913809 2.548691 2.988748 18 C 4.401438 3.817470 2.539765 1.541989 2.546390 19 H 4.520923 3.859408 2.774793 2.163355 2.814115 20 H 5.010774 4.185666 2.721793 2.168566 3.494054 21 H 5.648241 5.437274 4.231989 2.840703 3.424076 22 H 6.294831 5.920325 4.701543 3.494006 3.972394 23 H 2.772703 2.983137 2.870152 2.156570 1.098869 24 H 3.406694 3.162915 2.151652 1.098096 2.145497 25 H 3.396801 2.118758 1.096146 2.200801 3.252214 26 H 3.177479 2.087389 1.099675 2.191031 3.424098 27 H 2.171776 1.089432 2.208364 3.554015 3.956695 28 Br 2.316616 2.066599 3.003665 3.671552 3.316749 29 C 2.412836 3.350696 3.603556 3.109307 2.587245 30 H 2.727862 3.864885 4.414707 4.137543 3.544951 31 H 2.641614 3.129392 3.139716 2.842371 2.906060 32 H 3.364152 4.252532 4.249811 3.376495 2.743811 33 H 2.849725 3.946387 4.601785 4.143330 2.695491 34 H 3.428867 4.675285 5.106133 4.309113 2.864478 35 H 3.356005 4.815316 5.746394 5.509471 4.411570 36 H 3.908418 5.323521 6.325989 6.065971 4.727384 37 H 2.853674 3.914241 5.241152 5.562363 4.582658 38 H 3.454661 4.653189 6.020319 6.366265 5.480961 39 H 2.081560 3.076082 4.262445 4.736218 4.331807 40 H 2.145610 2.638701 4.122092 4.984174 4.669081 11 12 13 14 15 11 C 0.000000 12 H 1.094733 0.000000 13 H 1.098324 1.761658 0.000000 14 C 1.538303 2.162311 2.156891 0.000000 15 H 2.164057 2.478242 2.464197 1.095568 0.000000 16 H 2.165877 2.472257 3.062474 1.099206 1.758319 17 C 2.540244 3.480728 2.805636 1.533127 2.173237 18 C 2.955901 3.953877 3.350427 2.527640 3.480580 19 H 3.377838 4.203667 4.039032 2.820797 3.824344 20 H 3.947831 4.988313 4.161991 3.482376 4.319587 21 H 2.832158 3.816009 2.652979 2.164804 2.476281 22 H 3.491452 4.312245 3.809269 2.173288 2.526719 23 H 2.132101 2.483379 3.054976 2.723711 3.722933 24 H 2.716941 3.725740 2.528181 3.283787 4.088352 25 H 4.537064 5.360330 4.976156 4.716109 5.782634 26 H 4.628910 5.521074 4.692853 5.132179 6.098807 27 H 5.472172 6.026593 5.780767 6.274541 7.311374 28 Br 4.745805 4.991895 5.483304 5.390656 6.426713 29 C 3.153173 3.471199 2.846192 4.578135 5.202823 30 H 4.103617 4.229322 3.791838 5.584514 6.160597 31 H 3.603551 4.178655 3.195812 4.832339 5.511427 32 H 2.723242 2.975326 2.137357 4.151907 4.578424 33 H 3.256571 2.781255 3.962491 4.380323 5.052707 34 H 2.806853 2.166875 3.080615 4.218023 4.630361 35 H 4.896618 4.534460 4.924937 6.401531 6.922237 36 H 5.167235 4.552992 5.512853 6.514387 7.024465 37 H 5.651673 5.401490 6.186399 6.822470 7.629270 38 H 6.457584 6.215781 6.729059 7.819488 8.554370 39 H 5.459492 5.616316 5.490923 6.812625 7.615788 40 H 6.048807 6.225344 6.353399 7.200972 8.135878 16 17 18 19 20 16 H 0.000000 17 C 2.165319 0.000000 18 C 2.821333 1.533093 0.000000 19 H 2.670060 2.166900 1.100308 0.000000 20 H 3.825706 2.174672 1.097445 1.761501 0.000000 21 H 3.069530 1.099191 2.162786 3.069736 2.474910 22 H 2.477122 1.095553 2.165839 2.473128 2.516143 23 H 2.541572 3.291027 2.744563 2.561086 3.750897 24 H 3.982224 2.754867 2.139201 3.048433 2.474621 25 H 4.751721 4.067686 2.549061 2.435673 2.558551 26 H 5.505347 4.426386 3.114131 3.565638 2.962141 27 H 6.367422 6.035167 4.698894 4.716352 4.891935 28 Br 5.078381 5.606849 4.478725 4.030534 5.093109 29 C 5.165897 4.915239 4.547404 5.134398 5.159127 30 H 6.126591 5.999249 5.609785 6.147985 6.202198 31 H 5.495835 4.822805 4.292935 4.998070 4.689353 32 H 4.875355 4.621700 4.604987 5.285604 5.269497 33 H 4.205250 5.388280 5.077831 4.961338 6.068374 34 H 4.425726 5.312115 5.338349 5.555428 6.305597 35 H 6.659839 7.211548 6.884150 7.146755 7.675172 36 H 6.499066 7.541880 7.251714 7.273558 8.168212 37 H 6.648254 7.510916 6.753642 6.569201 7.525778 38 H 7.847589 8.465810 7.748560 7.768733 8.445448 39 H 7.093901 7.088856 6.250511 6.520563 6.744211 40 H 7.247654 7.412980 6.337018 6.334043 6.799595 21 22 23 24 25 21 H 0.000000 22 H 1.758252 0.000000 23 H 4.001871 4.084674 0.000000 24 H 2.599472 3.761872 3.042561 0.000000 25 H 4.554496 4.642185 3.210050 2.968012 0.000000 26 H 4.508354 5.204238 3.886680 2.283595 1.741181 27 H 6.358725 6.846920 4.044405 4.002516 2.591730 28 Br 6.290419 6.296877 2.720855 4.574224 3.028670 29 C 4.806804 6.008033 3.505301 2.781618 4.659168 30 H 5.877943 7.091429 4.343083 3.823869 5.471062 31 H 4.595730 5.898168 3.878744 2.280001 4.233517 32 H 4.388168 5.704148 3.738569 2.904804 5.264887 33 H 5.921254 6.234040 2.404200 4.710145 5.151101 34 H 5.552163 6.261090 3.178205 4.483467 5.887108 35 H 7.326895 8.246272 4.795354 5.537558 6.647539 36 H 7.876678 8.472982 4.731671 6.365822 7.041009 37 H 8.001304 8.387227 4.320124 6.107556 5.740864 38 H 8.763256 9.441570 5.529123 6.648663 6.711864 39 H 7.192583 8.119792 4.747935 4.774609 5.140773 40 H 7.732801 8.335165 4.717313 5.351718 4.690309 26 27 28 29 30 26 H 0.000000 27 H 2.382239 0.000000 28 Br 3.920253 2.543712 0.000000 29 C 3.818625 4.080763 4.553709 0.000000 30 H 4.555433 4.405385 4.990626 1.090793 0.000000 31 H 3.066047 3.733761 4.746422 1.093917 1.770120 32 H 4.484742 5.070662 5.319811 1.092613 1.765287 33 H 5.488387 4.812491 3.265316 3.495467 3.790078 34 H 5.788652 5.575729 4.673689 2.736360 2.954025 35 H 6.176619 5.326702 5.086137 2.921465 2.227670 36 H 6.990433 5.894518 4.881382 4.152799 3.765157 37 H 5.929779 4.196174 3.094307 4.473869 4.253368 38 H 6.460623 4.746899 4.500556 4.466535 3.839355 39 H 4.402654 3.122344 4.039696 2.798133 2.274530 40 H 4.427979 2.351265 3.015334 4.058758 3.840079 31 32 33 34 35 31 H 0.000000 32 H 1.767173 0.000000 33 H 4.363597 3.761502 0.000000 34 H 3.785126 2.577969 1.758235 0.000000 35 H 3.861722 3.319600 3.071787 2.456226 0.000000 36 H 5.148371 4.466841 2.434898 2.502982 1.749008 37 H 5.124851 5.229796 2.732664 3.855151 3.070949 38 H 5.092078 5.256855 3.863004 4.316366 2.462399 39 H 3.003570 3.826833 4.081760 4.176579 2.726833 40 H 4.186689 5.109612 4.216637 4.974447 3.871083 36 37 38 39 40 36 H 0.000000 37 H 2.463205 0.000000 38 H 2.542888 1.761685 0.000000 39 H 3.843282 3.059499 2.459288 0.000000 40 H 4.328293 2.471671 2.538862 1.758903 0.000000 Stoichiometry C15H24Br(1+) Framework group C1[X(C15H24Br)] Deg. of freedom 114 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 -2.624718 0.297644 0.963964 2 6 0 -3.257618 1.098878 -0.191130 3 6 0 -2.397006 2.309576 -0.564942 4 6 0 -0.936953 1.922344 -0.846378 5 6 0 -0.249906 1.090227 0.279641 6 6 0 -1.176010 -0.004559 0.729634 7 6 0 -0.632970 -1.302318 1.156798 8 6 0 0.837844 -1.501996 1.418130 9 6 0 1.788449 -0.403076 0.874314 10 6 0 1.135386 0.520920 -0.184607 11 6 0 2.147968 1.601540 -0.622650 12 1 0 1.709613 2.250232 -1.387818 13 1 0 2.409552 2.244116 0.228811 14 6 0 3.436421 0.966615 -1.173228 15 1 0 4.137486 1.758324 -1.459538 16 1 0 3.202793 0.409871 -2.091764 17 6 0 4.082340 0.023976 -0.151122 18 6 0 3.083900 -1.036251 0.327847 19 1 0 2.826143 -1.705485 -0.506638 20 1 0 3.536590 -1.665449 1.104743 21 1 0 4.439201 0.605101 0.710948 22 1 0 4.963224 -0.463174 -0.583517 23 1 0 0.926041 -0.085654 -1.076658 24 1 0 2.073999 0.232530 1.723008 25 1 0 1.116178 -2.492188 1.039202 26 1 0 0.930941 -1.580543 2.511038 27 1 0 -1.305070 -1.912398 1.759248 28 35 0 -1.194845 -1.763608 -0.777715 29 6 0 -0.086691 1.977632 1.569918 30 1 0 -1.015533 2.482755 1.838121 31 1 0 0.257541 1.409778 2.439227 32 1 0 0.661540 2.743653 1.352737 33 1 0 -0.887564 1.331842 -1.770718 34 1 0 -0.346442 2.826116 -1.018571 35 1 0 -2.447103 3.061359 0.232401 36 1 0 -2.810468 2.792269 -1.457151 37 1 0 -3.363545 0.426491 -1.051473 38 1 0 -4.265976 1.406711 0.101055 39 1 0 -2.650604 0.902318 1.885505 40 1 0 -3.181602 -0.619203 1.180696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6013063 0.3605915 0.2831046 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.10224 -62.06303 -56.58288 -56.57931 -56.57828 Alpha occ. eigenvalues -- -10.45091 -10.43646 -10.36874 -10.35810 -10.34887 Alpha occ. eigenvalues -- -10.33283 -10.32712 -10.32623 -10.32605 -10.32331 Alpha occ. eigenvalues -- -10.31467 -10.29930 -10.29650 -10.28519 -10.28299 Alpha occ. eigenvalues -- -8.77216 -6.72590 -6.71413 -6.71066 -2.84148 Alpha occ. eigenvalues -- -2.83899 -2.83620 -2.82684 -2.82666 -1.06253 Alpha occ. eigenvalues -- -0.97951 -0.96756 -0.92147 -0.91361 -0.89663 Alpha occ. eigenvalues -- -0.85710 -0.85238 -0.83242 -0.78915 -0.77259 Alpha occ. eigenvalues -- -0.74961 -0.72077 -0.70280 -0.67713 -0.66530 Alpha occ. eigenvalues -- -0.64526 -0.62919 -0.61603 -0.59812 -0.58671 Alpha occ. eigenvalues -- -0.58111 -0.57473 -0.56699 -0.55460 -0.54802 Alpha occ. eigenvalues -- -0.54559 -0.53825 -0.52724 -0.51923 -0.50938 Alpha occ. eigenvalues -- -0.50148 -0.49516 -0.48979 -0.48534 -0.47438 Alpha occ. eigenvalues -- -0.46930 -0.46119 -0.45884 -0.45675 -0.45104 Alpha occ. eigenvalues -- -0.44364 -0.42937 -0.41681 -0.41212 Alpha virt. eigenvalues -- -0.25558 -0.19300 -0.06888 -0.04806 -0.03771 Alpha virt. eigenvalues -- -0.02346 -0.01771 -0.01399 -0.00560 0.00262 Alpha virt. eigenvalues -- 0.00322 0.00793 0.01109 0.01946 0.02629 Alpha virt. eigenvalues -- 0.03257 0.04000 0.04299 0.04540 0.04858 Alpha virt. eigenvalues -- 0.05283 0.05744 0.06303 0.06567 0.07274 Alpha virt. eigenvalues -- 0.08085 0.08703 0.09363 0.09731 0.10212 Alpha virt. eigenvalues -- 0.11056 0.11503 0.12503 0.13228 0.14010 Alpha virt. eigenvalues -- 0.14451 0.15375 0.16122 0.16339 0.17844 Alpha virt. eigenvalues -- 0.17972 0.19563 0.21392 0.23240 0.25537 Alpha virt. eigenvalues -- 0.26075 0.27287 0.29789 0.32550 0.33478 Alpha virt. eigenvalues -- 0.34608 0.35739 0.36940 0.37933 0.39303 Alpha virt. eigenvalues -- 0.39940 0.41235 0.42322 0.43341 0.44322 Alpha virt. eigenvalues -- 0.45844 0.46788 0.47459 0.47639 0.48778 Alpha virt. eigenvalues -- 0.51729 0.52461 0.52593 0.53138 0.53934 Alpha virt. eigenvalues -- 0.54731 0.56078 0.57013 0.58514 0.58649 Alpha virt. eigenvalues -- 0.59193 0.60983 0.62197 0.63311 0.64918 Alpha virt. eigenvalues -- 0.66964 0.67032 0.67708 0.69463 0.70252 Alpha virt. eigenvalues -- 0.71526 0.71869 0.72283 0.73498 0.74098 Alpha virt. eigenvalues -- 0.74537 0.74975 0.76462 0.76736 0.77786 Alpha virt. eigenvalues -- 0.78374 0.79007 0.79365 0.80103 0.80954 Alpha virt. eigenvalues -- 0.81501 0.81869 0.82400 0.83294 0.83779 Alpha virt. eigenvalues -- 0.84533 0.85711 0.86394 0.87171 0.87752 Alpha virt. eigenvalues -- 0.88205 0.90163 0.91760 0.92471 0.96661 Alpha virt. eigenvalues -- 0.97804 1.00885 1.03147 1.04177 1.07436 Alpha virt. eigenvalues -- 1.09115 1.10864 1.12141 1.16048 1.18319 Alpha virt. eigenvalues -- 1.19465 1.23621 1.27740 1.30118 1.31006 Alpha virt. eigenvalues -- 1.36691 1.37724 1.41036 1.41798 1.44717 Alpha virt. eigenvalues -- 1.46826 1.46959 1.50386 1.51207 1.54115 Alpha virt. eigenvalues -- 1.56761 1.57787 1.59594 1.62394 1.62631 Alpha virt. eigenvalues -- 1.64216 1.66172 1.67430 1.68232 1.69550 Alpha virt. eigenvalues -- 1.71305 1.73755 1.74677 1.76103 1.76468 Alpha virt. eigenvalues -- 1.78518 1.79754 1.80603 1.81475 1.82678 Alpha virt. eigenvalues -- 1.83698 1.85861 1.86663 1.89030 1.89826 Alpha virt. eigenvalues -- 1.90574 1.91725 1.92077 1.93508 1.96758 Alpha virt. eigenvalues -- 1.97447 1.98872 1.99912 2.02352 2.03317 Alpha virt. eigenvalues -- 2.05267 2.10116 2.12292 2.13761 2.15087 Alpha virt. eigenvalues -- 2.16550 2.17472 2.20090 2.20579 2.22381 Alpha virt. eigenvalues -- 2.23622 2.24989 2.26239 2.26904 2.27553 Alpha virt. eigenvalues -- 2.28947 2.29510 2.31624 2.32483 2.35224 Alpha virt. eigenvalues -- 2.36910 2.44300 2.45322 2.47026 2.49846 Alpha virt. eigenvalues -- 2.50125 2.53545 2.56469 2.58031 2.59953 Alpha virt. eigenvalues -- 2.63131 2.66446 2.67080 2.72690 2.75728 Alpha virt. eigenvalues -- 2.81373 2.83664 3.95325 4.03291 4.06559 Alpha virt. eigenvalues -- 4.10601 4.13545 4.16587 4.24372 4.26978 Alpha virt. eigenvalues -- 4.33962 4.41813 4.44174 4.45501 4.47974 Alpha virt. eigenvalues -- 4.56187 4.66226 8.53476 74.75363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.161116 0.342427 -0.044335 -0.019598 -0.043410 0.353538 2 C 0.342427 5.023030 0.370718 -0.041635 -0.013973 -0.031391 3 C -0.044335 0.370718 5.026822 0.356054 -0.029995 -0.015390 4 C -0.019598 -0.041635 0.356054 5.098107 0.366427 -0.043827 5 C -0.043410 -0.013973 -0.029995 0.366427 4.996029 0.357372 6 C 0.353538 -0.031391 -0.015390 -0.043827 0.357372 5.119873 7 C -0.051480 0.003401 0.000443 0.005157 -0.042830 0.293358 8 C 0.003504 -0.000113 -0.000003 0.000169 -0.009503 -0.034487 9 C -0.000127 0.000003 -0.000105 0.004048 -0.030618 -0.013750 10 C 0.004217 -0.000130 0.003425 -0.047703 0.353591 -0.041830 11 C -0.000096 -0.000003 0.000275 -0.005081 -0.032190 0.004347 12 H -0.000002 -0.000001 0.000020 0.003416 -0.006485 0.000025 13 H 0.000003 0.000000 -0.000021 -0.000544 -0.006018 0.000062 14 C 0.000001 0.000000 -0.000002 0.000102 0.003595 -0.000110 15 H -0.000000 0.000000 -0.000000 -0.000001 -0.000098 0.000002 16 H 0.000000 -0.000000 -0.000000 -0.000022 0.000008 0.000000 17 C 0.000000 -0.000000 0.000000 0.000002 0.000097 -0.000010 18 C 0.000003 0.000000 0.000001 -0.000088 0.003506 0.000441 19 H -0.000000 0.000000 0.000000 -0.000003 -0.000039 0.000034 20 H -0.000000 -0.000000 -0.000000 0.000001 -0.000101 -0.000033 21 H -0.000000 0.000000 -0.000000 -0.000000 -0.000020 0.000001 22 H 0.000000 0.000000 -0.000000 -0.000000 0.000006 0.000000 23 H 0.000056 -0.000010 0.000032 -0.005677 -0.044311 -0.009389 24 H -0.000026 0.000000 0.000001 -0.000013 -0.007980 0.001054 25 H -0.000113 0.000002 -0.000000 0.000008 0.000262 0.003333 26 H -0.000032 -0.000000 0.000000 0.000001 0.000234 -0.000582 27 H -0.002291 0.000201 -0.000005 -0.000083 0.002461 -0.041414 28 Br -0.023265 -0.008549 -0.000330 -0.005553 -0.024292 0.076895 29 C -0.003526 -0.001197 -0.004131 -0.048843 0.338696 -0.055734 30 H 0.002412 -0.000723 0.003529 -0.007105 -0.027766 -0.007445 31 H -0.000741 0.000056 -0.000013 0.004599 -0.030153 -0.003633 32 H 0.000095 0.000007 -0.000101 -0.003831 -0.028257 0.004990 33 H -0.000144 -0.002874 -0.037369 0.372989 -0.037101 -0.008117 34 H 0.000246 0.004297 -0.028948 0.371217 -0.031121 0.005649 35 H -0.003102 -0.040290 0.378818 -0.038619 -0.004401 -0.001384 36 H 0.004572 -0.030464 0.376311 -0.028463 0.003832 0.000348 37 H -0.042763 0.381927 -0.036955 -0.002080 -0.000727 -0.007326 38 H -0.030407 0.376467 -0.028056 0.004079 0.000320 0.004381 39 H 0.358229 -0.027860 -0.002853 0.000443 -0.006386 -0.032332 40 H 0.372881 -0.028297 0.003869 -0.000082 0.003773 -0.036669 7 8 9 10 11 12 1 C -0.051480 0.003504 -0.000127 0.004217 -0.000096 -0.000002 2 C 0.003401 -0.000113 0.000003 -0.000130 -0.000003 -0.000001 3 C 0.000443 -0.000003 -0.000105 0.003425 0.000275 0.000020 4 C 0.005157 0.000169 0.004048 -0.047703 -0.005081 0.003416 5 C -0.042830 -0.009503 -0.030618 0.353591 -0.032190 -0.006485 6 C 0.293358 -0.034487 -0.013750 -0.041830 0.004347 0.000025 7 C 5.220151 0.317164 -0.029883 -0.012965 0.000262 0.000007 8 C 0.317164 5.170021 0.332908 -0.046027 0.004407 -0.000161 9 C -0.029883 0.332908 4.996222 0.375456 -0.035632 0.004591 10 C -0.012965 -0.046027 0.375456 5.071156 0.370911 -0.034643 11 C 0.000262 0.004407 -0.035632 0.370911 5.055358 0.370873 12 H 0.000007 -0.000161 0.004591 -0.034643 0.370873 0.570405 13 H -0.000029 0.000073 -0.007827 -0.040370 0.370197 -0.035314 14 C 0.000013 0.000100 -0.013912 -0.033112 0.369078 -0.029142 15 H -0.000000 0.000007 0.000224 0.004280 -0.031440 -0.002486 16 H -0.000002 -0.000017 -0.001156 -0.006734 -0.040690 -0.003846 17 C -0.000125 0.003895 -0.035751 -0.012874 -0.044000 0.004474 18 C 0.002501 -0.034262 0.373785 -0.033669 -0.013378 0.000061 19 H -0.000221 -0.005970 -0.042877 -0.007610 -0.000738 -0.000027 20 H 0.000270 -0.003558 -0.035650 0.004279 0.000053 0.000013 21 H -0.000004 -0.000005 -0.005753 -0.001048 -0.004522 -0.000047 22 H 0.000002 -0.000116 0.004365 0.000217 0.004664 -0.000139 23 H -0.001149 -0.002061 -0.049743 0.368256 -0.041043 -0.004051 24 H 0.000266 -0.042388 0.371873 -0.045212 -0.006555 -0.000039 25 H -0.031174 0.368459 -0.032881 0.000097 -0.000078 0.000003 26 H -0.029901 0.356567 -0.024438 0.003275 -0.000094 0.000002 27 H 0.368502 -0.028338 0.002726 0.000210 0.000007 0.000000 28 Br 0.153857 -0.036150 -0.000984 -0.006131 0.000376 0.000009 29 C -0.002330 -0.000222 -0.005463 -0.045030 -0.009663 -0.000153 30 H -0.000199 -0.000049 0.000085 0.004421 0.000103 -0.000037 31 H 0.001605 0.000483 0.002128 -0.005240 0.000023 0.000023 32 H -0.000088 0.000039 -0.000638 -0.006787 0.004065 0.000084 33 H -0.000172 -0.000018 0.000175 -0.004325 -0.000911 0.000613 34 H -0.000152 -0.000001 -0.000012 -0.004510 0.001776 0.003730 35 H -0.000047 -0.000001 0.000003 0.000002 -0.000015 0.000007 36 H 0.000008 -0.000000 0.000001 -0.000087 0.000001 0.000007 37 H -0.000193 -0.000005 0.000002 -0.000060 -0.000000 0.000000 38 H -0.000135 0.000001 -0.000000 0.000007 0.000000 -0.000000 39 H 0.000276 -0.000181 0.000012 0.000019 -0.000000 0.000000 40 H -0.004364 0.000307 -0.000010 -0.000087 0.000001 0.000000 13 14 15 16 17 18 1 C 0.000003 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 -0.000021 -0.000002 -0.000000 -0.000000 0.000000 0.000001 4 C -0.000544 0.000102 -0.000001 -0.000022 0.000002 -0.000088 5 C -0.006018 0.003595 -0.000098 0.000008 0.000097 0.003506 6 C 0.000062 -0.000110 0.000002 0.000000 -0.000010 0.000441 7 C -0.000029 0.000013 -0.000000 -0.000002 -0.000125 0.002501 8 C 0.000073 0.000100 0.000007 -0.000017 0.003895 -0.034262 9 C -0.007827 -0.013912 0.000224 -0.001156 -0.035751 0.373785 10 C -0.040370 -0.033112 0.004280 -0.006734 -0.012874 -0.033669 11 C 0.370197 0.369078 -0.031440 -0.040690 -0.044000 -0.013378 12 H -0.035314 -0.029142 -0.002486 -0.003846 0.004474 0.000061 13 H 0.589565 -0.036398 -0.003937 0.005563 -0.004238 -0.000550 14 C -0.036398 4.996444 0.376197 0.375609 0.382555 -0.045519 15 H -0.003937 0.376197 0.557937 -0.032676 -0.030866 0.004687 16 H 0.005563 0.375609 -0.032676 0.590796 -0.039709 -0.004205 17 C -0.004238 0.382555 -0.030866 -0.039709 4.989296 0.374070 18 C -0.000550 -0.045519 0.004687 -0.004205 0.374070 5.036092 19 H 0.000148 -0.003900 -0.000062 0.004450 -0.036303 0.371050 20 H -0.000031 0.004590 -0.000143 -0.000053 -0.029506 0.372435 21 H 0.004731 -0.039537 -0.004240 0.005558 0.376626 -0.040664 22 H -0.000053 -0.030977 -0.002115 -0.004196 0.375742 -0.030389 23 H 0.005880 -0.003177 -0.000037 0.005937 -0.000935 -0.004607 24 H 0.005638 -0.000789 -0.000039 0.000179 -0.002833 -0.041546 25 H 0.000000 -0.000008 -0.000000 -0.000001 0.000235 -0.006838 26 H -0.000003 -0.000002 -0.000000 0.000000 -0.000126 0.001351 27 H -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000074 28 Br -0.000012 -0.000015 0.000000 -0.000023 -0.000005 -0.000022 29 C 0.000301 0.000222 -0.000000 -0.000005 -0.000033 0.000124 30 H -0.000004 -0.000001 -0.000000 0.000000 0.000000 -0.000001 31 H -0.000073 -0.000009 -0.000000 -0.000000 0.000001 -0.000010 32 H 0.006341 -0.000147 0.000009 0.000005 0.000002 -0.000015 33 H 0.000052 -0.000040 0.000000 0.000005 0.000001 -0.000007 34 H 0.000152 -0.000049 0.000003 0.000005 0.000001 -0.000000 35 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -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 0.000000 0.000000 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 -0.000000 0.000000 0.000056 -0.000026 2 C 0.000000 -0.000000 0.000000 0.000000 -0.000010 0.000000 3 C 0.000000 -0.000000 -0.000000 -0.000000 0.000032 0.000001 4 C -0.000003 0.000001 -0.000000 -0.000000 -0.005677 -0.000013 5 C -0.000039 -0.000101 -0.000020 0.000006 -0.044311 -0.007980 6 C 0.000034 -0.000033 0.000001 0.000000 -0.009389 0.001054 7 C -0.000221 0.000270 -0.000004 0.000002 -0.001149 0.000266 8 C -0.005970 -0.003558 -0.000005 -0.000116 -0.002061 -0.042388 9 C -0.042877 -0.035650 -0.005753 0.004365 -0.049743 0.371873 10 C -0.007610 0.004279 -0.001048 0.000217 0.368256 -0.045212 11 C -0.000738 0.000053 -0.004522 0.004664 -0.041043 -0.006555 12 H -0.000027 0.000013 -0.000047 -0.000139 -0.004051 -0.000039 13 H 0.000148 -0.000031 0.004731 -0.000053 0.005880 0.005638 14 C -0.003900 0.004590 -0.039537 -0.030977 -0.003177 -0.000789 15 H -0.000062 -0.000143 -0.004240 -0.002115 -0.000037 -0.000039 16 H 0.004450 -0.000053 0.005558 -0.004196 0.005937 0.000179 17 C -0.036303 -0.029506 0.376626 0.375742 -0.000935 -0.002833 18 C 0.371050 0.372435 -0.040664 -0.030389 -0.004607 -0.041546 19 H 0.594293 -0.034865 0.005499 -0.004294 0.005623 0.006050 20 H -0.034865 0.572457 -0.004129 -0.002200 -0.000037 -0.004292 21 H 0.005499 -0.004129 0.587635 -0.032370 0.000177 0.005182 22 H -0.004294 -0.002200 -0.032370 0.556328 -0.000047 -0.000060 23 H 0.005623 -0.000037 0.000177 -0.000047 0.603255 0.006398 24 H 0.006050 -0.004292 0.005182 -0.000060 0.006398 0.601980 25 H 0.005465 0.001158 0.000016 -0.000016 0.000791 0.004576 26 H -0.000019 0.000870 0.000006 0.000002 -0.000067 -0.008273 27 H -0.000011 0.000004 -0.000000 -0.000000 -0.000039 -0.000184 28 Br 0.000373 0.000005 -0.000000 -0.000000 0.007755 -0.000106 29 C 0.000001 0.000000 -0.000013 0.000000 0.005132 0.003260 30 H 0.000000 -0.000000 0.000000 0.000000 -0.000110 0.000029 31 H 0.000001 0.000005 -0.000002 -0.000000 -0.000054 0.002141 32 H -0.000001 0.000000 -0.000002 -0.000000 0.000153 0.000110 33 H -0.000001 0.000000 -0.000000 -0.000000 0.005167 0.000003 34 H -0.000000 0.000000 0.000000 -0.000000 -0.000201 -0.000005 35 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 37 H -0.000000 0.000000 0.000000 -0.000000 -0.000011 -0.000000 38 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 -0.000000 -0.000016 -0.000005 40 H 0.000000 0.000000 0.000000 -0.000000 0.000006 0.000001 25 26 27 28 29 30 1 C -0.000113 -0.000032 -0.002291 -0.023265 -0.003526 0.002412 2 C 0.000002 -0.000000 0.000201 -0.008549 -0.001197 -0.000723 3 C -0.000000 0.000000 -0.000005 -0.000330 -0.004131 0.003529 4 C 0.000008 0.000001 -0.000083 -0.005553 -0.048843 -0.007105 5 C 0.000262 0.000234 0.002461 -0.024292 0.338696 -0.027766 6 C 0.003333 -0.000582 -0.041414 0.076895 -0.055734 -0.007445 7 C -0.031174 -0.029901 0.368502 0.153857 -0.002330 -0.000199 8 C 0.368459 0.356567 -0.028338 -0.036150 -0.000222 -0.000049 9 C -0.032881 -0.024438 0.002726 -0.000984 -0.005463 0.000085 10 C 0.000097 0.003275 0.000210 -0.006131 -0.045030 0.004421 11 C -0.000078 -0.000094 0.000007 0.000376 -0.009663 0.000103 12 H 0.000003 0.000002 0.000000 0.000009 -0.000153 -0.000037 13 H 0.000000 -0.000003 -0.000000 -0.000012 0.000301 -0.000004 14 C -0.000008 -0.000002 0.000000 -0.000015 0.000222 -0.000001 15 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 16 H -0.000001 0.000000 -0.000000 -0.000023 -0.000005 0.000000 17 C 0.000235 -0.000126 0.000001 -0.000005 -0.000033 0.000000 18 C -0.006838 0.001351 -0.000074 -0.000022 0.000124 -0.000001 19 H 0.005465 -0.000019 -0.000011 0.000373 0.000001 0.000000 20 H 0.001158 0.000870 0.000004 0.000005 0.000000 -0.000000 21 H 0.000016 0.000006 -0.000000 -0.000000 -0.000013 0.000000 22 H -0.000016 0.000002 -0.000000 -0.000000 0.000000 0.000000 23 H 0.000791 -0.000067 -0.000039 0.007755 0.005132 -0.000110 24 H 0.004576 -0.008273 -0.000184 -0.000106 0.003260 0.000029 25 H 0.509044 -0.025567 -0.000154 -0.006857 -0.000007 0.000000 26 H -0.025567 0.521749 -0.003482 0.003645 0.000144 -0.000007 27 H -0.000154 -0.003482 0.481459 -0.027398 -0.000241 0.000005 28 Br -0.006857 0.003645 -0.027398 34.785611 0.002811 -0.000046 29 C -0.000007 0.000144 -0.000241 0.002811 5.204756 0.369335 30 H 0.000000 -0.000007 0.000005 -0.000046 0.369335 0.523862 31 H 0.000016 0.000411 -0.000109 -0.000006 0.367849 -0.029313 32 H -0.000001 -0.000003 0.000007 -0.000041 0.372909 -0.022303 33 H 0.000001 -0.000000 -0.000000 0.004480 0.005073 0.000062 34 H -0.000000 0.000000 0.000002 0.000109 -0.006583 -0.000065 35 H 0.000000 0.000000 -0.000000 0.000026 0.001035 0.004498 36 H 0.000000 0.000000 -0.000000 -0.000069 0.000134 -0.000120 37 H 0.000000 -0.000000 -0.000007 0.007585 0.000042 0.000005 38 H -0.000000 -0.000000 -0.000004 0.000165 -0.000036 -0.000010 39 H -0.000001 0.000011 0.000001 0.002835 0.001256 0.002690 40 H -0.000001 -0.000016 0.004603 0.000222 0.000070 0.000020 31 32 33 34 35 36 1 C -0.000741 0.000095 -0.000144 0.000246 -0.003102 0.004572 2 C 0.000056 0.000007 -0.002874 0.004297 -0.040290 -0.030464 3 C -0.000013 -0.000101 -0.037369 -0.028948 0.378818 0.376311 4 C 0.004599 -0.003831 0.372989 0.371217 -0.038619 -0.028463 5 C -0.030153 -0.028257 -0.037101 -0.031121 -0.004401 0.003832 6 C -0.003633 0.004990 -0.008117 0.005649 -0.001384 0.000348 7 C 0.001605 -0.000088 -0.000172 -0.000152 -0.000047 0.000008 8 C 0.000483 0.000039 -0.000018 -0.000001 -0.000001 -0.000000 9 C 0.002128 -0.000638 0.000175 -0.000012 0.000003 0.000001 10 C -0.005240 -0.006787 -0.004325 -0.004510 0.000002 -0.000087 11 C 0.000023 0.004065 -0.000911 0.001776 -0.000015 0.000001 12 H 0.000023 0.000084 0.000613 0.003730 0.000007 0.000007 13 H -0.000073 0.006341 0.000052 0.000152 -0.000001 0.000000 14 C -0.000009 -0.000147 -0.000040 -0.000049 0.000000 -0.000000 15 H -0.000000 0.000009 0.000000 0.000003 -0.000000 0.000000 16 H -0.000000 0.000005 0.000005 0.000005 -0.000000 0.000000 17 C 0.000001 0.000002 0.000001 0.000001 -0.000000 0.000000 18 C -0.000010 -0.000015 -0.000007 -0.000000 -0.000000 -0.000000 19 H 0.000001 -0.000001 -0.000001 -0.000000 -0.000000 0.000000 20 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000002 -0.000002 -0.000000 0.000000 -0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.000054 0.000153 0.005167 -0.000201 0.000000 -0.000002 24 H 0.002141 0.000110 0.000003 -0.000005 -0.000000 0.000000 25 H 0.000016 -0.000001 0.000001 -0.000000 0.000000 0.000000 26 H 0.000411 -0.000003 -0.000000 0.000000 0.000000 0.000000 27 H -0.000109 0.000007 -0.000000 0.000002 -0.000000 -0.000000 28 Br -0.000006 -0.000041 0.004480 0.000109 0.000026 -0.000069 29 C 0.367849 0.372909 0.005073 -0.006583 0.001035 0.000134 30 H -0.029313 -0.022303 0.000062 -0.000065 0.004498 -0.000120 31 H 0.540033 -0.024228 -0.000146 0.000017 -0.000082 0.000001 32 H -0.024228 0.484830 0.000050 0.003215 0.000242 -0.000023 33 H -0.000146 0.000050 0.566501 -0.030430 0.004958 -0.004526 34 H 0.000017 0.003215 -0.030430 0.537339 -0.004248 -0.001837 35 H -0.000082 0.000242 0.004958 -0.004248 0.566880 -0.029929 36 H 0.000001 -0.000023 -0.004526 -0.001837 -0.029929 0.531688 37 H 0.000001 0.000003 0.003252 -0.000052 0.004923 -0.004439 38 H -0.000001 0.000000 -0.000054 -0.000119 -0.004142 -0.001760 39 H 0.000477 0.000080 0.000036 -0.000026 0.002340 0.000007 40 H -0.000034 0.000001 -0.000012 0.000011 -0.000017 -0.000121 37 38 39 40 1 C -0.042763 -0.030407 0.358229 0.372881 2 C 0.381927 0.376467 -0.027860 -0.028297 3 C -0.036955 -0.028056 -0.002853 0.003869 4 C -0.002080 0.004079 0.000443 -0.000082 5 C -0.000727 0.000320 -0.006386 0.003773 6 C -0.007326 0.004381 -0.032332 -0.036669 7 C -0.000193 -0.000135 0.000276 -0.004364 8 C -0.000005 0.000001 -0.000181 0.000307 9 C 0.000002 -0.000000 0.000012 -0.000010 10 C -0.000060 0.000007 0.000019 -0.000087 11 C -0.000000 0.000000 -0.000000 0.000001 12 H 0.000000 -0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 -0.000000 0.000000 14 C -0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 16 H 0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 20 H 0.000000 -0.000000 -0.000000 0.000000 21 H 0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 -0.000000 23 H -0.000011 -0.000000 -0.000016 0.000006 24 H -0.000000 0.000000 -0.000005 0.000001 25 H 0.000000 -0.000000 -0.000001 -0.000001 26 H -0.000000 -0.000000 0.000011 -0.000016 27 H -0.000007 -0.000004 0.000001 0.004603 28 Br 0.007585 0.000165 0.002835 0.000222 29 C 0.000042 -0.000036 0.001256 0.000070 30 H 0.000005 -0.000010 0.002690 0.000020 31 H 0.000001 -0.000001 0.000477 -0.000034 32 H 0.000003 0.000000 0.000080 0.000001 33 H 0.003252 -0.000054 0.000036 -0.000012 34 H -0.000052 -0.000119 -0.000026 0.000011 35 H 0.004923 -0.004142 0.002340 -0.000017 36 H -0.004439 -0.001760 0.000007 -0.000121 37 H 0.553375 -0.029070 0.004618 -0.003787 38 H -0.029070 0.526600 -0.004729 -0.001242 39 H 0.004618 -0.004729 0.509532 -0.025540 40 H -0.003787 -0.001242 -0.025540 0.519079 Mulliken charges: 1 1 C -0.337841 2 C -0.275026 3 C -0.291706 4 C -0.287971 5 C 0.027564 6 C 0.159148 7 C -0.159798 8 C -0.314470 9 C -0.101398 10 C -0.127636 11 C -0.290648 12 H 0.158211 13 H 0.146720 14 C -0.271660 15 H 0.164792 16 H 0.145219 17 C -0.269682 18 C -0.284265 19 H 0.143953 20 H 0.158459 21 H 0.146923 22 H 0.165649 23 H 0.152153 24 H 0.151604 25 H 0.210229 26 H 0.204342 27 H 0.243647 28 Br 0.093096 29 C -0.489941 30 H 0.184249 31 H 0.173975 32 H 0.209229 33 H 0.162830 34 H 0.180588 35 H 0.162544 36 H 0.184930 37 H 0.171741 38 H 0.187745 39 H 0.217064 40 H 0.195435 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074658 2 C 0.084460 3 C 0.055768 4 C 0.055447 5 C 0.027564 6 C 0.159148 7 C 0.083849 8 C 0.100101 9 C 0.050206 10 C 0.024518 11 C 0.014283 14 C 0.038351 17 C 0.042890 18 C 0.018147 28 Br 0.093096 29 C 0.077513 Electronic spatial extent (au): = 4262.2766 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4951 Y= 0.1039 Z= 2.7950 Tot= 3.7482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.3696 YY= -94.2368 ZZ= -98.1134 XY= -1.7988 XZ= -1.9136 YZ= -1.9853 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5370 YY= -1.3302 ZZ= -5.2068 XY= -1.7988 XZ= -1.9136 YZ= -1.9853 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45.2891 YYY= -51.2534 ZZZ= -15.0904 XYY= -21.0573 XXY= -7.1743 XXZ= -5.0394 XZZ= -20.2117 YZZ= -23.7121 YYZ= -4.3848 XYZ= -1.9982 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2937.8207 YYYY= -1419.0069 ZZZZ= -674.3929 XXXY= 30.5753 XXXZ= -3.0719 YYYX= 59.1857 YYYZ= 37.9946 ZZZX= 34.0944 ZZZY= 38.0415 XXYY= -732.6999 XXZZ= -617.8655 YYZZ= -331.4162 XXYZ= 5.8313 YYXZ= 14.9026 ZZXY= 22.4006 N-N= 1.662321948803D+03 E-N=-1.078884448351D+04 KE= 3.135851581749D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\FOpt\RB3LYP\6-31G(d)\C15H24Br1(1+)\BESSELMAN\24- Dec-2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C15H24Br(+1) cholesterol bromonium from below\\1,1\C,0.074075156,-0.023339583,-0.1 123336602\C,-0.0392817892,-0.0216061116,1.4251732658\C,1.3407122907,0. 0639494052,2.0843207543\C,2.1685406528,1.2441759712,1.5526473303\C,2.2 997463859,1.3070835903,-0.0001560871\C,0.9533643996,1.0754987788,-0.62 65296389\C,0.5913527405,1.7628439105,-1.8747457686\C,1.6143650871,2.49 35644389,-2.7059815839\C,2.9703605397,2.7981955364,-2.0164257116\C,2.9 319200874,2.6617932805,-0.4732176066\C,4.3364795582,2.9398538427,0.105 4347802\H,4.32209158,2.8693778844,1.1978018157\H,5.0508669751,2.186793 7394,-0.253544359\C,4.8424762465,4.3329425134,-0.3064477589\H,5.844805 9079,4.4916570018,0.1063648761\H,4.195761315,5.1008605105,0.14111807\C ,4.8590255139,4.499422636,-1.8304196595\C,3.4833032377,4.191467938,-2. 4328531971\H,2.7569276389,4.9492556354,-2.10298349\H,3.5224763792,4.25 18764329,-3.5279337197\H,5.6079510325,3.8230588483,-2.2661531184\H,5.1 641661998,5.5163186604,-2.1006937104\H,2.2751642252,3.4513185348,-0.08 22777627\H,3.6981744727,2.0636046787,-2.3858550235\H,1.1472826223,3.40 89455225,-3.0873579288\H,1.770681973,1.8641742532,-3.5940796383\H,-0.2 338656901,1.3170560059,-2.4289568637\Br,-0.3700801362,2.972833715,-0.5 027381822\C,3.1500006675,0.0840204263,-0.5101813413\H,2.7994923728,-0. 8599889343,-0.090873165\H,3.1573364413,-0.0073195561,-1.6002531425\H,4 .1803748863,0.2361182367,-0.1800309164\H,1.7146882474,2.1872693676,1.8 845024797\H,3.1724852444,1.2093503077,1.9839707702\H,1.881137623,-0.87 95275482,1.9385982744\H,1.2235923472,0.1769897647,3.1675960521\H,-0.65 54746132,0.8373913732,1.7183362621\H,-0.5730951784,-0.9221961797,1.742 8205616\H,0.5544848979,-0.9591736633,-0.4424244054\H,-0.9071207708,0.0 071782302,-0.5960916523\\Version=ES64L-G16RevC.01\State=1-A\HF=-3157.5 12785\RMSD=7.551e-09\RMSF=1.553e-05\Dipole=-0.5835831,-1.2799698,-0.44 23334\Quadrupole=0.5468348,0.2489601,-0.7957949,4.0496716,-0.1342521,- 2.9779467\PG=C01 [X(C15H24Br1)]\\@ The archive entry for this job was punched. FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 3 hours 36 minutes 31.7 seconds. Elapsed time: 0 days 0 hours 18 minutes 7.1 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 08:27:41 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-13362/556291/Gau-32474.chk" --------------------------------------------- C15H24Br(+1) cholesterol bromonium from below --------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.074075156,-0.023339583,-0.1123336602 C,0,-0.0392817892,-0.0216061116,1.4251732658 C,0,1.3407122907,0.0639494052,2.0843207543 C,0,2.1685406528,1.2441759712,1.5526473303 C,0,2.2997463859,1.3070835903,-0.0001560871 C,0,0.9533643996,1.0754987788,-0.6265296389 C,0,0.5913527405,1.7628439105,-1.8747457686 C,0,1.6143650871,2.4935644389,-2.7059815839 C,0,2.9703605397,2.7981955364,-2.0164257116 C,0,2.9319200874,2.6617932805,-0.4732176066 C,0,4.3364795582,2.9398538427,0.1054347802 H,0,4.32209158,2.8693778844,1.1978018157 H,0,5.0508669751,2.1867937394,-0.253544359 C,0,4.8424762465,4.3329425134,-0.3064477589 H,0,5.8448059079,4.4916570018,0.1063648761 H,0,4.195761315,5.1008605105,0.14111807 C,0,4.8590255139,4.499422636,-1.8304196595 C,0,3.4833032377,4.191467938,-2.4328531971 H,0,2.7569276389,4.9492556354,-2.10298349 H,0,3.5224763792,4.2518764329,-3.5279337197 H,0,5.6079510325,3.8230588483,-2.2661531184 H,0,5.1641661998,5.5163186604,-2.1006937104 H,0,2.2751642252,3.4513185348,-0.0822777627 H,0,3.6981744727,2.0636046787,-2.3858550235 H,0,1.1472826223,3.4089455225,-3.0873579288 H,0,1.770681973,1.8641742532,-3.5940796383 H,0,-0.2338656901,1.3170560059,-2.4289568637 Br,0,-0.3700801362,2.972833715,-0.5027381822 C,0,3.1500006675,0.0840204263,-0.5101813413 H,0,2.7994923728,-0.8599889343,-0.090873165 H,0,3.1573364413,-0.0073195561,-1.6002531425 H,0,4.1803748863,0.2361182367,-0.1800309164 H,0,1.7146882474,2.1872693676,1.8845024797 H,0,3.1724852444,1.2093503077,1.9839707702 H,0,1.881137623,-0.8795275482,1.9385982744 H,0,1.2235923472,0.1769897647,3.1675960521 H,0,-0.6554746132,0.8373913732,1.7183362621 H,0,-0.5730951784,-0.9221961797,1.7428205616 H,0,0.5544848979,-0.9591736633,-0.4424244054 H,0,-0.9071207708,0.0071782302,-0.5960916523 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5417 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4983 calculate D2E/DX2 analytically ! ! R3 R(1,39) 1.1025 calculate D2E/DX2 analytically ! ! R4 R(1,40) 1.0944 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5317 calculate D2E/DX2 analytically ! ! R6 R(2,37) 1.097 calculate D2E/DX2 analytically ! ! R7 R(2,38) 1.094 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5365 calculate D2E/DX2 analytically ! ! R9 R(3,35) 1.097 calculate D2E/DX2 analytically ! ! R10 R(3,36) 1.0954 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5596 calculate D2E/DX2 analytically ! ! R12 R(4,33) 1.098 calculate D2E/DX2 analytically ! ! R13 R(4,34) 1.0932 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5029 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.568 calculate D2E/DX2 analytically ! ! R16 R(5,29) 1.5745 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.4702 calculate D2E/DX2 analytically ! ! R18 R(6,28) 2.3166 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.5071 calculate D2E/DX2 analytically ! ! R20 R(7,27) 1.0894 calculate D2E/DX2 analytically ! ! R21 R(7,28) 2.0666 calculate D2E/DX2 analytically ! ! R22 R(8,9) 1.5515 calculate D2E/DX2 analytically ! ! R23 R(8,25) 1.0961 calculate D2E/DX2 analytically ! ! R24 R(8,26) 1.0997 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.5497 calculate D2E/DX2 analytically ! ! R26 R(9,18) 1.542 calculate D2E/DX2 analytically ! ! R27 R(9,24) 1.0981 calculate D2E/DX2 analytically ! ! R28 R(10,11) 1.5443 calculate D2E/DX2 analytically ! ! R29 R(10,23) 1.0989 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.0947 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R32 R(11,14) 1.5383 calculate D2E/DX2 analytically ! ! R33 R(14,15) 1.0956 calculate D2E/DX2 analytically ! ! R34 R(14,16) 1.0992 calculate D2E/DX2 analytically ! ! R35 R(14,17) 1.5331 calculate D2E/DX2 analytically ! ! R36 R(17,18) 1.5331 calculate D2E/DX2 analytically ! ! R37 R(17,21) 1.0992 calculate D2E/DX2 analytically ! ! R38 R(17,22) 1.0956 calculate D2E/DX2 analytically ! ! R39 R(18,19) 1.1003 calculate D2E/DX2 analytically ! ! R40 R(18,20) 1.0974 calculate D2E/DX2 analytically ! ! R41 R(29,30) 1.0908 calculate D2E/DX2 analytically ! ! R42 R(29,31) 1.0939 calculate D2E/DX2 analytically ! ! R43 R(29,32) 1.0926 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.6174 calculate D2E/DX2 analytically ! ! A2 A(2,1,39) 109.3648 calculate D2E/DX2 analytically ! ! A3 A(2,1,40) 112.017 calculate D2E/DX2 analytically ! ! A4 A(6,1,39) 105.3101 calculate D2E/DX2 analytically ! ! A5 A(6,1,40) 110.7321 calculate D2E/DX2 analytically ! ! A6 A(39,1,40) 106.3793 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.2835 calculate D2E/DX2 analytically ! ! A8 A(1,2,37) 107.98 calculate D2E/DX2 analytically ! ! A9 A(1,2,38) 108.9358 calculate D2E/DX2 analytically ! ! A10 A(3,2,37) 110.3229 calculate D2E/DX2 analytically ! ! A11 A(3,2,38) 111.139 calculate D2E/DX2 analytically ! ! A12 A(37,2,38) 107.0321 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.2963 calculate D2E/DX2 analytically ! ! A14 A(2,3,35) 109.7935 calculate D2E/DX2 analytically ! ! A15 A(2,3,36) 109.572 calculate D2E/DX2 analytically ! ! A16 A(4,3,35) 110.4403 calculate D2E/DX2 analytically ! ! A17 A(4,3,36) 108.6945 calculate D2E/DX2 analytically ! ! A18 A(35,3,36) 105.8298 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 114.8864 calculate D2E/DX2 analytically ! ! A20 A(3,4,33) 109.4194 calculate D2E/DX2 analytically ! ! A21 A(3,4,34) 109.4981 calculate D2E/DX2 analytically ! ! A22 A(5,4,33) 107.521 calculate D2E/DX2 analytically ! ! A23 A(5,4,34) 108.4724 calculate D2E/DX2 analytically ! ! A24 A(33,4,34) 106.721 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 109.4738 calculate D2E/DX2 analytically ! ! A26 A(4,5,10) 111.6629 calculate D2E/DX2 analytically ! ! A27 A(4,5,29) 109.6711 calculate D2E/DX2 analytically ! ! A28 A(6,5,10) 111.6275 calculate D2E/DX2 analytically ! ! A29 A(6,5,29) 103.2427 calculate D2E/DX2 analytically ! ! A30 A(10,5,29) 110.8355 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 119.7164 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 119.3224 calculate D2E/DX2 analytically ! ! A33 A(1,6,28) 104.303 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 120.1582 calculate D2E/DX2 analytically ! ! A35 A(5,6,28) 111.3038 calculate D2E/DX2 analytically ! ! A36 A(6,7,8) 121.856 calculate D2E/DX2 analytically ! ! A37 A(6,7,27) 115.2843 calculate D2E/DX2 analytically ! ! A38 A(8,7,27) 115.5932 calculate D2E/DX2 analytically ! ! A39 A(8,7,28) 113.4577 calculate D2E/DX2 analytically ! ! A40 A(27,7,28) 102.9982 calculate D2E/DX2 analytically ! ! A41 A(7,8,9) 116.3165 calculate D2E/DX2 analytically ! ! A42 A(7,8,25) 107.9111 calculate D2E/DX2 analytically ! ! A43 A(7,8,26) 105.332 calculate D2E/DX2 analytically ! ! A44 A(9,8,25) 111.2904 calculate D2E/DX2 analytically ! ! A45 A(9,8,26) 110.3091 calculate D2E/DX2 analytically ! ! A46 A(25,8,26) 104.9244 calculate D2E/DX2 analytically ! ! A47 A(8,9,10) 113.8055 calculate D2E/DX2 analytically ! ! A48 A(8,9,18) 110.3728 calculate D2E/DX2 analytically ! ! A49 A(8,9,24) 107.3623 calculate D2E/DX2 analytically ! ! A50 A(10,9,18) 110.8982 calculate D2E/DX2 analytically ! ! A51 A(10,9,24) 107.0123 calculate D2E/DX2 analytically ! ! A52 A(18,9,24) 107.0445 calculate D2E/DX2 analytically ! ! A53 A(5,10,9) 112.7354 calculate D2E/DX2 analytically ! ! A54 A(5,10,11) 114.1543 calculate D2E/DX2 analytically ! ! A55 A(5,10,23) 105.8105 calculate D2E/DX2 analytically ! ! A56 A(9,10,11) 109.5554 calculate D2E/DX2 analytically ! ! A57 A(9,10,23) 107.8099 calculate D2E/DX2 analytically ! ! A58 A(11,10,23) 106.3142 calculate D2E/DX2 analytically ! ! A59 A(10,11,12) 110.5082 calculate D2E/DX2 analytically ! ! A60 A(10,11,13) 110.2214 calculate D2E/DX2 analytically ! ! A61 A(10,11,14) 111.2165 calculate D2E/DX2 analytically ! ! A62 A(12,11,13) 106.8906 calculate D2E/DX2 analytically ! ! A63 A(12,11,14) 109.2564 calculate D2E/DX2 analytically ! ! A64 A(13,11,14) 108.6303 calculate D2E/DX2 analytically ! ! A65 A(11,14,15) 109.3442 calculate D2E/DX2 analytically ! ! A66 A(11,14,16) 109.2758 calculate D2E/DX2 analytically ! ! A67 A(11,14,17) 111.5948 calculate D2E/DX2 analytically ! ! A68 A(15,14,16) 106.4779 calculate D2E/DX2 analytically ! ! A69 A(15,14,17) 110.4228 calculate D2E/DX2 analytically ! ! A70 A(16,14,17) 109.5865 calculate D2E/DX2 analytically ! ! A71 A(14,17,18) 111.0454 calculate D2E/DX2 analytically ! ! A72 A(14,17,21) 109.5472 calculate D2E/DX2 analytically ! ! A73 A(14,17,22) 110.4278 calculate D2E/DX2 analytically ! ! A74 A(18,17,21) 109.392 calculate D2E/DX2 analytically ! ! A75 A(18,17,22) 109.843 calculate D2E/DX2 analytically ! ! A76 A(21,17,22) 106.4741 calculate D2E/DX2 analytically ! ! A77 A(9,18,17) 111.9552 calculate D2E/DX2 analytically ! ! A78 A(9,18,19) 108.7669 calculate D2E/DX2 analytically ! ! A79 A(9,18,20) 109.3347 calculate D2E/DX2 analytically ! ! A80 A(17,18,19) 109.6482 calculate D2E/DX2 analytically ! ! A81 A(17,18,20) 110.4273 calculate D2E/DX2 analytically ! ! A82 A(19,18,20) 106.5473 calculate D2E/DX2 analytically ! ! A83 A(5,29,30) 111.9766 calculate D2E/DX2 analytically ! ! A84 A(5,29,31) 113.0342 calculate D2E/DX2 analytically ! ! A85 A(5,29,32) 107.6527 calculate D2E/DX2 analytically ! ! A86 A(30,29,31) 108.237 calculate D2E/DX2 analytically ! ! A87 A(30,29,32) 107.8995 calculate D2E/DX2 analytically ! ! A88 A(31,29,32) 107.8426 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -49.2386 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,37) 71.9793 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,38) -172.1142 calculate D2E/DX2 analytically ! ! D4 D(39,1,2,3) 67.4807 calculate D2E/DX2 analytically ! ! D5 D(39,1,2,37) -171.3015 calculate D2E/DX2 analytically ! ! D6 D(39,1,2,38) -55.395 calculate D2E/DX2 analytically ! ! D7 D(40,1,2,3) -174.8388 calculate D2E/DX2 analytically ! ! D8 D(40,1,2,37) -53.6209 calculate D2E/DX2 analytically ! ! D9 D(40,1,2,38) 62.2855 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 47.6 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -142.6436 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,28) -77.6557 calculate D2E/DX2 analytically ! ! D13 D(39,1,6,5) -71.5091 calculate D2E/DX2 analytically ! ! D14 D(39,1,6,7) 98.2473 calculate D2E/DX2 analytically ! ! D15 D(39,1,6,28) 163.2351 calculate D2E/DX2 analytically ! ! D16 D(40,1,6,5) 173.8938 calculate D2E/DX2 analytically ! ! D17 D(40,1,6,7) -16.3498 calculate D2E/DX2 analytically ! ! D18 D(40,1,6,28) 48.6381 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 52.7742 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,35) -70.5056 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,36) 173.6683 calculate D2E/DX2 analytically ! ! D22 D(37,2,3,4) -67.0637 calculate D2E/DX2 analytically ! ! D23 D(37,2,3,35) 169.6565 calculate D2E/DX2 analytically ! ! D24 D(37,2,3,36) 53.8304 calculate D2E/DX2 analytically ! ! D25 D(38,2,3,4) 174.3757 calculate D2E/DX2 analytically ! ! D26 D(38,2,3,35) 51.0959 calculate D2E/DX2 analytically ! ! D27 D(38,2,3,36) -64.7302 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -52.5758 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,33) 68.4505 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,34) -174.9052 calculate D2E/DX2 analytically ! ! D31 D(35,3,4,5) 70.3406 calculate D2E/DX2 analytically ! ! D32 D(35,3,4,33) -168.6332 calculate D2E/DX2 analytically ! ! D33 D(35,3,4,34) -51.9888 calculate D2E/DX2 analytically ! ! D34 D(36,3,4,5) -173.9737 calculate D2E/DX2 analytically ! ! D35 D(36,3,4,33) -52.9475 calculate D2E/DX2 analytically ! ! D36 D(36,3,4,34) 63.6969 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 45.7211 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,10) 169.8527 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,29) -66.8881 calculate D2E/DX2 analytically ! ! D40 D(33,4,5,6) -76.3382 calculate D2E/DX2 analytically ! ! D41 D(33,4,5,10) 47.7933 calculate D2E/DX2 analytically ! ! D42 D(33,4,5,29) 171.0526 calculate D2E/DX2 analytically ! ! D43 D(34,4,5,6) 168.6022 calculate D2E/DX2 analytically ! ! D44 D(34,4,5,10) -67.2663 calculate D2E/DX2 analytically ! ! D45 D(34,4,5,29) 55.993 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -44.3124 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) 146.0179 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,28) 77.5511 calculate D2E/DX2 analytically ! ! D49 D(10,5,6,1) -168.4647 calculate D2E/DX2 analytically ! ! D50 D(10,5,6,7) 21.8656 calculate D2E/DX2 analytically ! ! D51 D(10,5,6,28) -46.6011 calculate D2E/DX2 analytically ! ! D52 D(29,5,6,1) 72.4322 calculate D2E/DX2 analytically ! ! D53 D(29,5,6,7) -97.2375 calculate D2E/DX2 analytically ! ! D54 D(29,5,6,28) -165.7042 calculate D2E/DX2 analytically ! ! D55 D(4,5,10,9) -175.4333 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,11) 58.717 calculate D2E/DX2 analytically ! ! D57 D(4,5,10,23) -57.8314 calculate D2E/DX2 analytically ! ! D58 D(6,5,10,9) -52.5206 calculate D2E/DX2 analytically ! ! D59 D(6,5,10,11) -178.3703 calculate D2E/DX2 analytically ! ! D60 D(6,5,10,23) 65.0813 calculate D2E/DX2 analytically ! ! D61 D(29,5,10,9) 61.9709 calculate D2E/DX2 analytically ! ! D62 D(29,5,10,11) -63.8788 calculate D2E/DX2 analytically ! ! D63 D(29,5,10,23) 179.5728 calculate D2E/DX2 analytically ! ! D64 D(4,5,29,30) 49.1944 calculate D2E/DX2 analytically ! ! D65 D(4,5,29,31) 171.7616 calculate D2E/DX2 analytically ! ! D66 D(4,5,29,32) -69.2451 calculate D2E/DX2 analytically ! ! D67 D(6,5,29,30) -67.4107 calculate D2E/DX2 analytically ! ! D68 D(6,5,29,31) 55.1565 calculate D2E/DX2 analytically ! ! D69 D(6,5,29,32) 174.1498 calculate D2E/DX2 analytically ! ! D70 D(10,5,29,30) 172.9397 calculate D2E/DX2 analytically ! ! D71 D(10,5,29,31) -64.4931 calculate D2E/DX2 analytically ! ! D72 D(10,5,29,32) 54.5002 calculate D2E/DX2 analytically ! ! D73 D(1,6,7,8) -157.6079 calculate D2E/DX2 analytically ! ! D74 D(1,6,7,27) -8.7394 calculate D2E/DX2 analytically ! ! D75 D(5,6,7,8) 12.1024 calculate D2E/DX2 analytically ! ! D76 D(5,6,7,27) 160.9709 calculate D2E/DX2 analytically ! ! D77 D(6,7,8,9) -15.1921 calculate D2E/DX2 analytically ! ! D78 D(6,7,8,25) -141.035 calculate D2E/DX2 analytically ! ! D79 D(6,7,8,26) 107.2948 calculate D2E/DX2 analytically ! ! D80 D(27,7,8,9) -163.9718 calculate D2E/DX2 analytically ! ! D81 D(27,7,8,25) 70.1853 calculate D2E/DX2 analytically ! ! D82 D(27,7,8,26) -41.4849 calculate D2E/DX2 analytically ! ! D83 D(28,7,8,9) 77.3624 calculate D2E/DX2 analytically ! ! D84 D(28,7,8,25) -48.4805 calculate D2E/DX2 analytically ! ! D85 D(28,7,8,26) -160.1507 calculate D2E/DX2 analytically ! ! D86 D(7,8,9,10) -16.1643 calculate D2E/DX2 analytically ! ! D87 D(7,8,9,18) -141.5954 calculate D2E/DX2 analytically ! ! D88 D(7,8,9,24) 102.0639 calculate D2E/DX2 analytically ! ! D89 D(25,8,9,10) 107.9585 calculate D2E/DX2 analytically ! ! D90 D(25,8,9,18) -17.4726 calculate D2E/DX2 analytically ! ! D91 D(25,8,9,24) -133.8133 calculate D2E/DX2 analytically ! ! D92 D(26,8,9,10) -136.0044 calculate D2E/DX2 analytically ! ! D93 D(26,8,9,18) 98.5645 calculate D2E/DX2 analytically ! ! D94 D(26,8,9,24) -17.7762 calculate D2E/DX2 analytically ! ! D95 D(8,9,10,5) 49.8655 calculate D2E/DX2 analytically ! ! D96 D(8,9,10,11) 178.1576 calculate D2E/DX2 analytically ! ! D97 D(8,9,10,23) -66.5513 calculate D2E/DX2 analytically ! ! D98 D(18,9,10,5) 175.017 calculate D2E/DX2 analytically ! ! D99 D(18,9,10,11) -56.6908 calculate D2E/DX2 analytically ! ! D100 D(18,9,10,23) 58.6002 calculate D2E/DX2 analytically ! ! D101 D(24,9,10,5) -68.5636 calculate D2E/DX2 analytically ! ! D102 D(24,9,10,11) 59.7286 calculate D2E/DX2 analytically ! ! D103 D(24,9,10,23) 175.0196 calculate D2E/DX2 analytically ! ! D104 D(8,9,18,17) -176.9551 calculate D2E/DX2 analytically ! ! D105 D(8,9,18,19) 61.7216 calculate D2E/DX2 analytically ! ! D106 D(8,9,18,20) -54.2547 calculate D2E/DX2 analytically ! ! D107 D(10,9,18,17) 55.9829 calculate D2E/DX2 analytically ! ! D108 D(10,9,18,19) -65.3403 calculate D2E/DX2 analytically ! ! D109 D(10,9,18,20) 178.6834 calculate D2E/DX2 analytically ! ! D110 D(24,9,18,17) -60.4166 calculate D2E/DX2 analytically ! ! D111 D(24,9,18,19) 178.2602 calculate D2E/DX2 analytically ! ! D112 D(24,9,18,20) 62.2839 calculate D2E/DX2 analytically ! ! D113 D(5,10,11,12) -53.752 calculate D2E/DX2 analytically ! ! D114 D(5,10,11,13) 64.176 calculate D2E/DX2 analytically ! ! D115 D(5,10,11,14) -175.2804 calculate D2E/DX2 analytically ! ! D116 D(9,10,11,12) 178.7464 calculate D2E/DX2 analytically ! ! D117 D(9,10,11,13) -63.3255 calculate D2E/DX2 analytically ! ! D118 D(9,10,11,14) 57.218 calculate D2E/DX2 analytically ! ! D119 D(23,10,11,12) 62.5043 calculate D2E/DX2 analytically ! ! D120 D(23,10,11,13) -179.5676 calculate D2E/DX2 analytically ! ! D121 D(23,10,11,14) -59.0241 calculate D2E/DX2 analytically ! ! D122 D(10,11,14,15) -179.128 calculate D2E/DX2 analytically ! ! D123 D(10,11,14,16) 64.6887 calculate D2E/DX2 analytically ! ! D124 D(10,11,14,17) -56.6688 calculate D2E/DX2 analytically ! ! D125 D(12,11,14,15) 58.616 calculate D2E/DX2 analytically ! ! D126 D(12,11,14,16) -57.5672 calculate D2E/DX2 analytically ! ! D127 D(12,11,14,17) -178.9247 calculate D2E/DX2 analytically ! ! D128 D(13,11,14,15) -57.6509 calculate D2E/DX2 analytically ! ! D129 D(13,11,14,16) -173.8342 calculate D2E/DX2 analytically ! ! D130 D(13,11,14,17) 64.8083 calculate D2E/DX2 analytically ! ! D131 D(11,14,17,18) 54.4917 calculate D2E/DX2 analytically ! ! D132 D(11,14,17,21) -66.4476 calculate D2E/DX2 analytically ! ! D133 D(11,14,17,22) 176.5931 calculate D2E/DX2 analytically ! ! D134 D(15,14,17,18) 176.3302 calculate D2E/DX2 analytically ! ! D135 D(15,14,17,21) 55.3909 calculate D2E/DX2 analytically ! ! D136 D(15,14,17,22) -61.5683 calculate D2E/DX2 analytically ! ! D137 D(16,14,17,18) -66.6853 calculate D2E/DX2 analytically ! ! D138 D(16,14,17,21) 172.3754 calculate D2E/DX2 analytically ! ! D139 D(16,14,17,22) 55.4161 calculate D2E/DX2 analytically ! ! D140 D(14,17,18,9) -54.3573 calculate D2E/DX2 analytically ! ! D141 D(14,17,18,19) 66.4564 calculate D2E/DX2 analytically ! ! D142 D(14,17,18,20) -176.4349 calculate D2E/DX2 analytically ! ! D143 D(21,17,18,9) 66.6734 calculate D2E/DX2 analytically ! ! D144 D(21,17,18,19) -172.513 calculate D2E/DX2 analytically ! ! D145 D(21,17,18,20) -55.4042 calculate D2E/DX2 analytically ! ! D146 D(22,17,18,9) -176.7983 calculate D2E/DX2 analytically ! ! D147 D(22,17,18,19) -55.9846 calculate D2E/DX2 analytically ! ! D148 D(22,17,18,20) 61.1241 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 0.074075 -0.023340 -0.112334 2 6 0 -0.039282 -0.021606 1.425173 3 6 0 1.340712 0.063949 2.084321 4 6 0 2.168541 1.244176 1.552647 5 6 0 2.299746 1.307084 -0.000156 6 6 0 0.953364 1.075499 -0.626530 7 6 0 0.591353 1.762844 -1.874746 8 6 0 1.614365 2.493564 -2.705982 9 6 0 2.970361 2.798196 -2.016426 10 6 0 2.931920 2.661793 -0.473218 11 6 0 4.336480 2.939854 0.105435 12 1 0 4.322092 2.869378 1.197802 13 1 0 5.050867 2.186794 -0.253544 14 6 0 4.842476 4.332943 -0.306448 15 1 0 5.844806 4.491657 0.106365 16 1 0 4.195761 5.100861 0.141118 17 6 0 4.859026 4.499423 -1.830420 18 6 0 3.483303 4.191468 -2.432853 19 1 0 2.756928 4.949256 -2.102983 20 1 0 3.522476 4.251876 -3.527934 21 1 0 5.607951 3.823059 -2.266153 22 1 0 5.164166 5.516319 -2.100694 23 1 0 2.275164 3.451319 -0.082278 24 1 0 3.698174 2.063605 -2.385855 25 1 0 1.147283 3.408946 -3.087358 26 1 0 1.770682 1.864174 -3.594080 27 1 0 -0.233866 1.317056 -2.428957 28 35 0 -0.370080 2.972834 -0.502738 29 6 0 3.150001 0.084020 -0.510181 30 1 0 2.799492 -0.859989 -0.090873 31 1 0 3.157336 -0.007320 -1.600253 32 1 0 4.180375 0.236118 -0.180031 33 1 0 1.714688 2.187269 1.884502 34 1 0 3.172485 1.209350 1.983971 35 1 0 1.881138 -0.879528 1.938598 36 1 0 1.223592 0.176990 3.167596 37 1 0 -0.655475 0.837391 1.718336 38 1 0 -0.573095 -0.922196 1.742821 39 1 0 0.554485 -0.959174 -0.442424 40 1 0 -0.907121 0.007178 -0.596092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541681 0.000000 3 C 2.537179 1.531724 0.000000 4 C 2.960666 2.548124 1.536526 0.000000 5 C 2.595423 3.044344 2.609631 1.559606 0.000000 6 C 1.498330 2.529520 2.919243 2.500783 1.502904 7 C 2.562055 3.804133 4.372870 3.808354 2.576900 8 C 3.928652 5.111465 5.378189 4.472583 3.032981 9 C 4.469351 5.371576 5.191144 3.974440 2.595859 10 C 3.937950 4.430865 3.977655 2.587763 1.568014 11 C 5.195770 5.446030 4.600156 3.109615 2.612541 12 H 5.303764 5.237467 4.188671 2.721209 2.822365 13 H 5.447301 5.796959 4.872097 3.529683 2.899441 14 C 6.461619 6.766991 6.016845 4.488501 3.964229 15 H 7.330372 7.532017 6.618441 5.113980 4.766582 16 H 6.581030 6.769347 6.107194 4.579962 4.243533 17 C 6.804627 7.418356 6.883106 5.411144 4.482277 18 C 5.896800 6.711406 6.483206 5.128289 3.954554 19 H 5.990583 6.706426 6.588277 5.238077 4.230404 20 H 6.468019 7.448627 7.334591 6.057368 4.755217 21 H 7.075133 7.765216 7.160088 5.750080 4.733824 22 H 7.781415 8.377125 7.865207 6.369606 5.507705 23 H 4.113265 4.437372 4.128150 2.748786 2.145948 24 H 4.760077 5.730674 5.434954 4.303841 2.866964 25 H 4.667240 5.791335 6.162197 5.221000 3.908556 26 H 4.308566 5.659067 5.972430 5.199181 3.675125 27 H 2.694110 4.084630 4.941583 4.650811 3.509753 28 Br 3.053972 3.576722 4.252210 3.695600 3.186736 29 C 3.103406 3.732061 3.163126 2.562125 1.574465 30 H 2.851025 3.325646 2.777259 2.743496 2.225799 31 H 3.423545 4.401338 4.108684 3.533375 2.241300 32 H 4.115045 4.522013 3.636016 2.840041 2.171655 33 H 3.400847 2.857713 2.165242 1.097969 2.160777 34 H 3.938802 3.484674 2.162731 1.093233 2.169789 35 H 2.864412 2.165097 1.097016 2.177539 2.952164 36 H 3.481302 2.161094 1.095436 2.154036 3.531271 37 H 2.150454 1.097048 2.171847 2.857969 3.450675 38 H 2.160641 1.094038 2.179854 3.499414 4.032477 39 H 1.102515 2.172444 2.837142 3.382342 2.894384 40 H 1.094394 2.199883 3.498655 3.950561 3.511252 6 7 8 9 10 6 C 0.000000 7 C 1.470217 0.000000 8 C 2.602298 1.507136 0.000000 9 C 2.994623 2.598404 1.551455 0.000000 10 C 2.540574 2.872394 2.597978 1.549701 0.000000 11 C 3.931547 4.396867 3.938673 2.527576 1.544326 12 H 4.230190 4.958163 4.765768 3.487621 2.183569 13 H 4.261880 4.763958 4.232978 2.794650 2.182617 14 C 5.083167 5.209320 4.422870 2.963830 2.543772 15 H 6.011112 6.242595 5.458782 3.954300 3.488441 16 H 5.225510 5.310162 4.644090 3.385095 2.814916 17 C 5.331678 5.069897 3.913809 2.548691 2.988748 18 C 4.401438 3.817470 2.539765 1.541989 2.546390 19 H 4.520923 3.859408 2.774793 2.163355 2.814115 20 H 5.010774 4.185666 2.721793 2.168566 3.494054 21 H 5.648241 5.437274 4.231989 2.840703 3.424076 22 H 6.294831 5.920325 4.701543 3.494006 3.972394 23 H 2.772703 2.983137 2.870152 2.156570 1.098869 24 H 3.406694 3.162915 2.151652 1.098096 2.145497 25 H 3.396801 2.118758 1.096146 2.200801 3.252214 26 H 3.177479 2.087389 1.099675 2.191031 3.424098 27 H 2.171776 1.089432 2.208364 3.554015 3.956695 28 Br 2.316616 2.066599 3.003665 3.671552 3.316749 29 C 2.412836 3.350696 3.603556 3.109307 2.587245 30 H 2.727862 3.864885 4.414707 4.137543 3.544951 31 H 2.641614 3.129392 3.139716 2.842371 2.906060 32 H 3.364152 4.252532 4.249811 3.376495 2.743811 33 H 2.849725 3.946387 4.601785 4.143330 2.695491 34 H 3.428867 4.675285 5.106133 4.309113 2.864478 35 H 3.356005 4.815316 5.746394 5.509471 4.411570 36 H 3.908418 5.323521 6.325989 6.065971 4.727384 37 H 2.853674 3.914241 5.241152 5.562363 4.582658 38 H 3.454661 4.653189 6.020319 6.366265 5.480961 39 H 2.081560 3.076082 4.262445 4.736218 4.331807 40 H 2.145610 2.638701 4.122092 4.984174 4.669081 11 12 13 14 15 11 C 0.000000 12 H 1.094733 0.000000 13 H 1.098324 1.761658 0.000000 14 C 1.538303 2.162311 2.156891 0.000000 15 H 2.164057 2.478242 2.464197 1.095568 0.000000 16 H 2.165877 2.472257 3.062474 1.099206 1.758319 17 C 2.540244 3.480728 2.805636 1.533127 2.173237 18 C 2.955901 3.953877 3.350427 2.527640 3.480580 19 H 3.377838 4.203667 4.039032 2.820797 3.824344 20 H 3.947831 4.988313 4.161991 3.482376 4.319587 21 H 2.832158 3.816009 2.652979 2.164804 2.476281 22 H 3.491452 4.312245 3.809269 2.173288 2.526719 23 H 2.132101 2.483379 3.054976 2.723711 3.722933 24 H 2.716941 3.725740 2.528181 3.283787 4.088352 25 H 4.537064 5.360330 4.976156 4.716109 5.782634 26 H 4.628910 5.521074 4.692853 5.132179 6.098807 27 H 5.472172 6.026593 5.780767 6.274541 7.311374 28 Br 4.745805 4.991895 5.483304 5.390656 6.426713 29 C 3.153173 3.471199 2.846192 4.578135 5.202823 30 H 4.103617 4.229322 3.791838 5.584514 6.160597 31 H 3.603551 4.178655 3.195812 4.832339 5.511427 32 H 2.723242 2.975326 2.137357 4.151907 4.578424 33 H 3.256571 2.781255 3.962491 4.380323 5.052707 34 H 2.806853 2.166875 3.080615 4.218023 4.630361 35 H 4.896618 4.534460 4.924937 6.401531 6.922237 36 H 5.167235 4.552992 5.512853 6.514387 7.024465 37 H 5.651673 5.401490 6.186399 6.822470 7.629270 38 H 6.457584 6.215781 6.729059 7.819488 8.554370 39 H 5.459492 5.616316 5.490923 6.812625 7.615788 40 H 6.048807 6.225344 6.353399 7.200972 8.135878 16 17 18 19 20 16 H 0.000000 17 C 2.165319 0.000000 18 C 2.821333 1.533093 0.000000 19 H 2.670060 2.166900 1.100308 0.000000 20 H 3.825706 2.174672 1.097445 1.761501 0.000000 21 H 3.069530 1.099191 2.162786 3.069736 2.474910 22 H 2.477122 1.095553 2.165839 2.473128 2.516143 23 H 2.541572 3.291027 2.744563 2.561086 3.750897 24 H 3.982224 2.754867 2.139201 3.048433 2.474621 25 H 4.751721 4.067686 2.549061 2.435673 2.558551 26 H 5.505347 4.426386 3.114131 3.565638 2.962141 27 H 6.367422 6.035167 4.698894 4.716352 4.891935 28 Br 5.078381 5.606849 4.478725 4.030534 5.093109 29 C 5.165897 4.915239 4.547404 5.134398 5.159127 30 H 6.126591 5.999249 5.609785 6.147985 6.202198 31 H 5.495835 4.822805 4.292935 4.998070 4.689353 32 H 4.875355 4.621700 4.604987 5.285604 5.269497 33 H 4.205250 5.388280 5.077831 4.961338 6.068374 34 H 4.425726 5.312115 5.338349 5.555428 6.305597 35 H 6.659839 7.211548 6.884150 7.146755 7.675172 36 H 6.499066 7.541880 7.251714 7.273558 8.168212 37 H 6.648254 7.510916 6.753642 6.569201 7.525778 38 H 7.847589 8.465810 7.748560 7.768733 8.445448 39 H 7.093901 7.088856 6.250511 6.520563 6.744211 40 H 7.247654 7.412980 6.337018 6.334043 6.799595 21 22 23 24 25 21 H 0.000000 22 H 1.758252 0.000000 23 H 4.001871 4.084674 0.000000 24 H 2.599472 3.761872 3.042561 0.000000 25 H 4.554496 4.642185 3.210050 2.968012 0.000000 26 H 4.508354 5.204238 3.886680 2.283595 1.741181 27 H 6.358725 6.846920 4.044405 4.002516 2.591730 28 Br 6.290419 6.296877 2.720855 4.574224 3.028670 29 C 4.806804 6.008033 3.505301 2.781618 4.659168 30 H 5.877943 7.091429 4.343083 3.823869 5.471062 31 H 4.595730 5.898168 3.878744 2.280001 4.233517 32 H 4.388168 5.704148 3.738569 2.904804 5.264887 33 H 5.921254 6.234040 2.404200 4.710145 5.151101 34 H 5.552163 6.261090 3.178205 4.483467 5.887108 35 H 7.326895 8.246272 4.795354 5.537558 6.647539 36 H 7.876678 8.472982 4.731671 6.365822 7.041009 37 H 8.001304 8.387227 4.320124 6.107556 5.740864 38 H 8.763256 9.441570 5.529123 6.648663 6.711864 39 H 7.192583 8.119792 4.747935 4.774609 5.140773 40 H 7.732801 8.335165 4.717313 5.351718 4.690309 26 27 28 29 30 26 H 0.000000 27 H 2.382239 0.000000 28 Br 3.920253 2.543712 0.000000 29 C 3.818625 4.080763 4.553709 0.000000 30 H 4.555433 4.405385 4.990626 1.090793 0.000000 31 H 3.066047 3.733761 4.746422 1.093917 1.770120 32 H 4.484742 5.070662 5.319811 1.092613 1.765287 33 H 5.488387 4.812491 3.265316 3.495467 3.790078 34 H 5.788652 5.575729 4.673689 2.736360 2.954025 35 H 6.176619 5.326702 5.086137 2.921465 2.227670 36 H 6.990433 5.894518 4.881382 4.152799 3.765157 37 H 5.929779 4.196174 3.094307 4.473869 4.253368 38 H 6.460623 4.746899 4.500556 4.466535 3.839355 39 H 4.402654 3.122344 4.039696 2.798133 2.274530 40 H 4.427979 2.351265 3.015334 4.058758 3.840079 31 32 33 34 35 31 H 0.000000 32 H 1.767173 0.000000 33 H 4.363597 3.761502 0.000000 34 H 3.785126 2.577969 1.758235 0.000000 35 H 3.861722 3.319600 3.071787 2.456226 0.000000 36 H 5.148371 4.466841 2.434898 2.502982 1.749008 37 H 5.124851 5.229796 2.732664 3.855151 3.070949 38 H 5.092078 5.256855 3.863004 4.316366 2.462399 39 H 3.003570 3.826833 4.081760 4.176579 2.726833 40 H 4.186689 5.109612 4.216637 4.974447 3.871083 36 37 38 39 40 36 H 0.000000 37 H 2.463205 0.000000 38 H 2.542888 1.761685 0.000000 39 H 3.843282 3.059499 2.459288 0.000000 40 H 4.328293 2.471671 2.538862 1.758903 0.000000 Stoichiometry C15H24Br(1+) Framework group C1[X(C15H24Br)] Deg. of freedom 114 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 -2.624718 0.297644 0.963964 2 6 0 -3.257618 1.098878 -0.191130 3 6 0 -2.397006 2.309576 -0.564942 4 6 0 -0.936953 1.922344 -0.846378 5 6 0 -0.249906 1.090227 0.279641 6 6 0 -1.176010 -0.004559 0.729634 7 6 0 -0.632970 -1.302318 1.156798 8 6 0 0.837844 -1.501996 1.418130 9 6 0 1.788449 -0.403076 0.874314 10 6 0 1.135386 0.520920 -0.184607 11 6 0 2.147968 1.601540 -0.622650 12 1 0 1.709613 2.250232 -1.387818 13 1 0 2.409552 2.244116 0.228811 14 6 0 3.436421 0.966615 -1.173228 15 1 0 4.137486 1.758324 -1.459538 16 1 0 3.202793 0.409871 -2.091764 17 6 0 4.082340 0.023976 -0.151122 18 6 0 3.083900 -1.036251 0.327847 19 1 0 2.826143 -1.705485 -0.506638 20 1 0 3.536590 -1.665449 1.104743 21 1 0 4.439201 0.605101 0.710948 22 1 0 4.963224 -0.463174 -0.583517 23 1 0 0.926041 -0.085654 -1.076658 24 1 0 2.073999 0.232530 1.723008 25 1 0 1.116178 -2.492188 1.039202 26 1 0 0.930941 -1.580543 2.511038 27 1 0 -1.305070 -1.912398 1.759248 28 35 0 -1.194845 -1.763608 -0.777715 29 6 0 -0.086691 1.977632 1.569918 30 1 0 -1.015533 2.482755 1.838121 31 1 0 0.257541 1.409778 2.439227 32 1 0 0.661540 2.743653 1.352737 33 1 0 -0.887564 1.331842 -1.770718 34 1 0 -0.346442 2.826116 -1.018571 35 1 0 -2.447103 3.061359 0.232401 36 1 0 -2.810468 2.792269 -1.457151 37 1 0 -3.363545 0.426491 -1.051473 38 1 0 -4.265976 1.406711 0.101055 39 1 0 -2.650604 0.902318 1.885505 40 1 0 -3.181602 -0.619203 1.180696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6013063 0.3605915 0.2831046 Standard basis: 6-31G(d) (6D, 7F) There are 303 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 599 primitive gaussians, 303 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1662.3219488027 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 303 RedAO= T EigKep= 7.20D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556291/Gau-32474.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) = -3157.51278497 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0069 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 303 NBasis= 303 NAE= 74 NBE= 74 NFC= 0 NFV= 0 NROrb= 303 NOA= 74 NOB= 74 NVA= 229 NVB= 229 **** Warning!!: The largest alpha MO coefficient is 0.19866275D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 41 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=1111111111111111111111111111111111111111 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 1.46D+02 3.23D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.48D+01 5.20D-01. 120 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 2.83D-01 5.40D-02. 120 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 6.70D-04 2.86D-03. 120 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 7.63D-07 8.61D-05. 60 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 6.07D-10 2.29D-06. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 4.46D-13 5.25D-08. 1 vectors produced by pass 7 Test12= 1.69D-14 1.00D-09 XBig12= 3.63D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 664 with 123 vectors. Isotropic polarizability for W= 0.000000 163.82 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.10224 -62.06303 -56.58288 -56.57931 -56.57828 Alpha occ. eigenvalues -- -10.45091 -10.43646 -10.36874 -10.35810 -10.34887 Alpha occ. eigenvalues -- -10.33283 -10.32712 -10.32623 -10.32605 -10.32331 Alpha occ. eigenvalues -- -10.31467 -10.29930 -10.29650 -10.28519 -10.28299 Alpha occ. eigenvalues -- -8.77216 -6.72590 -6.71413 -6.71066 -2.84148 Alpha occ. eigenvalues -- -2.83899 -2.83620 -2.82684 -2.82666 -1.06253 Alpha occ. eigenvalues -- -0.97951 -0.96756 -0.92147 -0.91361 -0.89663 Alpha occ. eigenvalues -- -0.85710 -0.85238 -0.83241 -0.78915 -0.77259 Alpha occ. eigenvalues -- -0.74961 -0.72077 -0.70280 -0.67713 -0.66530 Alpha occ. eigenvalues -- -0.64526 -0.62919 -0.61603 -0.59812 -0.58671 Alpha occ. eigenvalues -- -0.58111 -0.57473 -0.56699 -0.55460 -0.54802 Alpha occ. eigenvalues -- -0.54559 -0.53825 -0.52724 -0.51923 -0.50938 Alpha occ. eigenvalues -- -0.50148 -0.49516 -0.48979 -0.48534 -0.47438 Alpha occ. eigenvalues -- -0.46930 -0.46119 -0.45884 -0.45675 -0.45104 Alpha occ. eigenvalues -- -0.44364 -0.42937 -0.41681 -0.41212 Alpha virt. eigenvalues -- -0.25558 -0.19300 -0.06888 -0.04806 -0.03771 Alpha virt. eigenvalues -- -0.02346 -0.01771 -0.01399 -0.00560 0.00262 Alpha virt. eigenvalues -- 0.00322 0.00793 0.01109 0.01946 0.02629 Alpha virt. eigenvalues -- 0.03257 0.04000 0.04299 0.04540 0.04858 Alpha virt. eigenvalues -- 0.05283 0.05744 0.06303 0.06567 0.07274 Alpha virt. eigenvalues -- 0.08085 0.08703 0.09363 0.09731 0.10212 Alpha virt. eigenvalues -- 0.11056 0.11503 0.12503 0.13228 0.14010 Alpha virt. eigenvalues -- 0.14451 0.15375 0.16122 0.16339 0.17844 Alpha virt. eigenvalues -- 0.17972 0.19563 0.21392 0.23240 0.25537 Alpha virt. eigenvalues -- 0.26075 0.27287 0.29789 0.32550 0.33478 Alpha virt. eigenvalues -- 0.34608 0.35739 0.36940 0.37933 0.39303 Alpha virt. eigenvalues -- 0.39940 0.41235 0.42322 0.43341 0.44322 Alpha virt. eigenvalues -- 0.45844 0.46788 0.47459 0.47639 0.48778 Alpha virt. eigenvalues -- 0.51729 0.52461 0.52593 0.53138 0.53934 Alpha virt. eigenvalues -- 0.54731 0.56078 0.57013 0.58514 0.58649 Alpha virt. eigenvalues -- 0.59193 0.60983 0.62197 0.63311 0.64918 Alpha virt. eigenvalues -- 0.66964 0.67032 0.67708 0.69463 0.70252 Alpha virt. eigenvalues -- 0.71526 0.71869 0.72283 0.73498 0.74098 Alpha virt. eigenvalues -- 0.74537 0.74975 0.76462 0.76736 0.77786 Alpha virt. eigenvalues -- 0.78374 0.79007 0.79365 0.80103 0.80954 Alpha virt. eigenvalues -- 0.81501 0.81869 0.82400 0.83294 0.83779 Alpha virt. eigenvalues -- 0.84533 0.85711 0.86394 0.87171 0.87752 Alpha virt. eigenvalues -- 0.88205 0.90163 0.91760 0.92471 0.96661 Alpha virt. eigenvalues -- 0.97804 1.00885 1.03147 1.04177 1.07436 Alpha virt. eigenvalues -- 1.09115 1.10864 1.12141 1.16048 1.18319 Alpha virt. eigenvalues -- 1.19465 1.23621 1.27740 1.30118 1.31006 Alpha virt. eigenvalues -- 1.36691 1.37724 1.41036 1.41798 1.44717 Alpha virt. eigenvalues -- 1.46826 1.46959 1.50386 1.51207 1.54115 Alpha virt. eigenvalues -- 1.56761 1.57787 1.59594 1.62394 1.62631 Alpha virt. eigenvalues -- 1.64216 1.66172 1.67430 1.68232 1.69550 Alpha virt. eigenvalues -- 1.71305 1.73755 1.74677 1.76103 1.76468 Alpha virt. eigenvalues -- 1.78518 1.79754 1.80603 1.81475 1.82678 Alpha virt. eigenvalues -- 1.83698 1.85861 1.86663 1.89030 1.89826 Alpha virt. eigenvalues -- 1.90574 1.91725 1.92077 1.93508 1.96758 Alpha virt. eigenvalues -- 1.97447 1.98872 1.99912 2.02352 2.03317 Alpha virt. eigenvalues -- 2.05267 2.10116 2.12292 2.13761 2.15087 Alpha virt. eigenvalues -- 2.16550 2.17472 2.20090 2.20579 2.22381 Alpha virt. eigenvalues -- 2.23622 2.24989 2.26239 2.26904 2.27553 Alpha virt. eigenvalues -- 2.28947 2.29510 2.31624 2.32483 2.35224 Alpha virt. eigenvalues -- 2.36910 2.44300 2.45322 2.47026 2.49846 Alpha virt. eigenvalues -- 2.50125 2.53545 2.56469 2.58031 2.59953 Alpha virt. eigenvalues -- 2.63131 2.66446 2.67080 2.72690 2.75728 Alpha virt. eigenvalues -- 2.81373 2.83664 3.95325 4.03291 4.06559 Alpha virt. eigenvalues -- 4.10601 4.13545 4.16587 4.24372 4.26978 Alpha virt. eigenvalues -- 4.33962 4.41813 4.44174 4.45501 4.47974 Alpha virt. eigenvalues -- 4.56187 4.66226 8.53476 74.75363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.161115 0.342427 -0.044335 -0.019598 -0.043410 0.353538 2 C 0.342427 5.023030 0.370718 -0.041635 -0.013973 -0.031391 3 C -0.044335 0.370718 5.026821 0.356054 -0.029995 -0.015390 4 C -0.019598 -0.041635 0.356054 5.098106 0.366427 -0.043827 5 C -0.043410 -0.013973 -0.029995 0.366427 4.996028 0.357372 6 C 0.353538 -0.031391 -0.015390 -0.043827 0.357372 5.119874 7 C -0.051480 0.003401 0.000443 0.005157 -0.042830 0.293358 8 C 0.003504 -0.000113 -0.000003 0.000169 -0.009503 -0.034487 9 C -0.000127 0.000003 -0.000105 0.004048 -0.030618 -0.013750 10 C 0.004217 -0.000130 0.003425 -0.047703 0.353591 -0.041830 11 C -0.000096 -0.000003 0.000275 -0.005081 -0.032190 0.004347 12 H -0.000002 -0.000001 0.000020 0.003416 -0.006485 0.000025 13 H 0.000003 0.000000 -0.000021 -0.000544 -0.006018 0.000062 14 C 0.000001 0.000000 -0.000002 0.000102 0.003595 -0.000110 15 H -0.000000 0.000000 -0.000000 -0.000001 -0.000098 0.000002 16 H 0.000000 -0.000000 -0.000000 -0.000022 0.000008 0.000000 17 C 0.000000 -0.000000 0.000000 0.000002 0.000097 -0.000010 18 C 0.000003 0.000000 0.000001 -0.000088 0.003506 0.000441 19 H -0.000000 0.000000 0.000000 -0.000003 -0.000039 0.000034 20 H -0.000000 -0.000000 -0.000000 0.000001 -0.000101 -0.000033 21 H -0.000000 0.000000 -0.000000 -0.000000 -0.000020 0.000001 22 H 0.000000 0.000000 -0.000000 -0.000000 0.000006 0.000000 23 H 0.000056 -0.000010 0.000032 -0.005677 -0.044311 -0.009389 24 H -0.000026 0.000000 0.000001 -0.000013 -0.007980 0.001054 25 H -0.000113 0.000002 -0.000000 0.000008 0.000262 0.003333 26 H -0.000032 -0.000000 0.000000 0.000001 0.000234 -0.000582 27 H -0.002291 0.000201 -0.000005 -0.000083 0.002461 -0.041414 28 Br -0.023265 -0.008549 -0.000330 -0.005553 -0.024292 0.076895 29 C -0.003526 -0.001197 -0.004131 -0.048843 0.338696 -0.055734 30 H 0.002412 -0.000723 0.003529 -0.007105 -0.027766 -0.007445 31 H -0.000741 0.000056 -0.000013 0.004599 -0.030153 -0.003633 32 H 0.000095 0.000007 -0.000101 -0.003831 -0.028257 0.004990 33 H -0.000144 -0.002874 -0.037369 0.372989 -0.037101 -0.008117 34 H 0.000246 0.004297 -0.028948 0.371217 -0.031121 0.005649 35 H -0.003102 -0.040290 0.378818 -0.038618 -0.004401 -0.001384 36 H 0.004572 -0.030464 0.376311 -0.028463 0.003832 0.000348 37 H -0.042763 0.381927 -0.036955 -0.002080 -0.000727 -0.007326 38 H -0.030407 0.376467 -0.028056 0.004079 0.000320 0.004381 39 H 0.358229 -0.027860 -0.002853 0.000443 -0.006386 -0.032332 40 H 0.372881 -0.028297 0.003869 -0.000082 0.003773 -0.036669 7 8 9 10 11 12 1 C -0.051480 0.003504 -0.000127 0.004217 -0.000096 -0.000002 2 C 0.003401 -0.000113 0.000003 -0.000130 -0.000003 -0.000001 3 C 0.000443 -0.000003 -0.000105 0.003425 0.000275 0.000020 4 C 0.005157 0.000169 0.004048 -0.047703 -0.005081 0.003416 5 C -0.042830 -0.009503 -0.030618 0.353591 -0.032190 -0.006485 6 C 0.293358 -0.034487 -0.013750 -0.041830 0.004347 0.000025 7 C 5.220152 0.317164 -0.029883 -0.012965 0.000262 0.000007 8 C 0.317164 5.170021 0.332908 -0.046027 0.004407 -0.000161 9 C -0.029883 0.332908 4.996222 0.375456 -0.035632 0.004591 10 C -0.012965 -0.046027 0.375456 5.071156 0.370911 -0.034643 11 C 0.000262 0.004407 -0.035632 0.370911 5.055358 0.370873 12 H 0.000007 -0.000161 0.004591 -0.034643 0.370873 0.570405 13 H -0.000029 0.000073 -0.007827 -0.040370 0.370197 -0.035314 14 C 0.000013 0.000100 -0.013912 -0.033112 0.369078 -0.029142 15 H -0.000000 0.000007 0.000224 0.004280 -0.031440 -0.002486 16 H -0.000002 -0.000017 -0.001156 -0.006734 -0.040690 -0.003846 17 C -0.000125 0.003895 -0.035751 -0.012874 -0.044000 0.004474 18 C 0.002501 -0.034262 0.373785 -0.033669 -0.013378 0.000061 19 H -0.000221 -0.005970 -0.042877 -0.007610 -0.000738 -0.000027 20 H 0.000270 -0.003558 -0.035650 0.004279 0.000053 0.000013 21 H -0.000004 -0.000005 -0.005753 -0.001048 -0.004522 -0.000047 22 H 0.000002 -0.000116 0.004365 0.000217 0.004664 -0.000139 23 H -0.001149 -0.002061 -0.049743 0.368256 -0.041043 -0.004051 24 H 0.000266 -0.042388 0.371873 -0.045212 -0.006555 -0.000039 25 H -0.031174 0.368459 -0.032881 0.000097 -0.000078 0.000003 26 H -0.029901 0.356567 -0.024438 0.003275 -0.000094 0.000002 27 H 0.368502 -0.028338 0.002726 0.000210 0.000007 0.000000 28 Br 0.153857 -0.036150 -0.000984 -0.006131 0.000376 0.000009 29 C -0.002330 -0.000222 -0.005463 -0.045030 -0.009663 -0.000153 30 H -0.000199 -0.000049 0.000085 0.004421 0.000103 -0.000037 31 H 0.001605 0.000483 0.002128 -0.005240 0.000023 0.000023 32 H -0.000088 0.000039 -0.000638 -0.006787 0.004065 0.000084 33 H -0.000172 -0.000018 0.000175 -0.004325 -0.000911 0.000613 34 H -0.000152 -0.000001 -0.000012 -0.004510 0.001776 0.003730 35 H -0.000047 -0.000001 0.000003 0.000002 -0.000015 0.000007 36 H 0.000008 -0.000000 0.000001 -0.000087 0.000001 0.000007 37 H -0.000193 -0.000005 0.000002 -0.000060 -0.000000 0.000000 38 H -0.000135 0.000001 -0.000000 0.000007 0.000000 -0.000000 39 H 0.000276 -0.000181 0.000012 0.000019 -0.000000 0.000000 40 H -0.004364 0.000307 -0.000010 -0.000087 0.000001 0.000000 13 14 15 16 17 18 1 C 0.000003 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 -0.000021 -0.000002 -0.000000 -0.000000 0.000000 0.000001 4 C -0.000544 0.000102 -0.000001 -0.000022 0.000002 -0.000088 5 C -0.006018 0.003595 -0.000098 0.000008 0.000097 0.003506 6 C 0.000062 -0.000110 0.000002 0.000000 -0.000010 0.000441 7 C -0.000029 0.000013 -0.000000 -0.000002 -0.000125 0.002501 8 C 0.000073 0.000100 0.000007 -0.000017 0.003895 -0.034262 9 C -0.007827 -0.013912 0.000224 -0.001156 -0.035751 0.373785 10 C -0.040370 -0.033112 0.004280 -0.006734 -0.012874 -0.033669 11 C 0.370197 0.369078 -0.031440 -0.040690 -0.044000 -0.013378 12 H -0.035314 -0.029142 -0.002486 -0.003846 0.004474 0.000061 13 H 0.589565 -0.036398 -0.003937 0.005563 -0.004238 -0.000550 14 C -0.036398 4.996444 0.376197 0.375609 0.382555 -0.045519 15 H -0.003937 0.376197 0.557937 -0.032676 -0.030866 0.004687 16 H 0.005563 0.375609 -0.032676 0.590796 -0.039709 -0.004205 17 C -0.004238 0.382555 -0.030866 -0.039709 4.989295 0.374070 18 C -0.000550 -0.045519 0.004687 -0.004205 0.374070 5.036093 19 H 0.000148 -0.003900 -0.000062 0.004450 -0.036303 0.371050 20 H -0.000031 0.004590 -0.000143 -0.000053 -0.029506 0.372435 21 H 0.004731 -0.039537 -0.004240 0.005558 0.376626 -0.040664 22 H -0.000053 -0.030977 -0.002115 -0.004196 0.375742 -0.030389 23 H 0.005880 -0.003177 -0.000037 0.005937 -0.000935 -0.004607 24 H 0.005638 -0.000789 -0.000039 0.000179 -0.002833 -0.041546 25 H 0.000000 -0.000008 -0.000000 -0.000001 0.000235 -0.006838 26 H -0.000003 -0.000002 -0.000000 0.000000 -0.000126 0.001351 27 H -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000074 28 Br -0.000012 -0.000015 0.000000 -0.000023 -0.000005 -0.000022 29 C 0.000301 0.000222 -0.000000 -0.000005 -0.000033 0.000124 30 H -0.000004 -0.000001 -0.000000 0.000000 0.000000 -0.000001 31 H -0.000073 -0.000009 -0.000000 -0.000000 0.000001 -0.000010 32 H 0.006341 -0.000147 0.000009 0.000005 0.000002 -0.000015 33 H 0.000052 -0.000040 0.000000 0.000005 0.000001 -0.000007 34 H 0.000152 -0.000049 0.000003 0.000005 0.000001 -0.000000 35 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -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 0.000000 0.000000 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 -0.000000 0.000000 0.000056 -0.000026 2 C 0.000000 -0.000000 0.000000 0.000000 -0.000010 0.000000 3 C 0.000000 -0.000000 -0.000000 -0.000000 0.000032 0.000001 4 C -0.000003 0.000001 -0.000000 -0.000000 -0.005677 -0.000013 5 C -0.000039 -0.000101 -0.000020 0.000006 -0.044311 -0.007980 6 C 0.000034 -0.000033 0.000001 0.000000 -0.009389 0.001054 7 C -0.000221 0.000270 -0.000004 0.000002 -0.001149 0.000266 8 C -0.005970 -0.003558 -0.000005 -0.000116 -0.002061 -0.042388 9 C -0.042877 -0.035650 -0.005753 0.004365 -0.049743 0.371873 10 C -0.007610 0.004279 -0.001048 0.000217 0.368256 -0.045212 11 C -0.000738 0.000053 -0.004522 0.004664 -0.041043 -0.006555 12 H -0.000027 0.000013 -0.000047 -0.000139 -0.004051 -0.000039 13 H 0.000148 -0.000031 0.004731 -0.000053 0.005880 0.005638 14 C -0.003900 0.004590 -0.039537 -0.030977 -0.003177 -0.000789 15 H -0.000062 -0.000143 -0.004240 -0.002115 -0.000037 -0.000039 16 H 0.004450 -0.000053 0.005558 -0.004196 0.005937 0.000179 17 C -0.036303 -0.029506 0.376626 0.375742 -0.000935 -0.002833 18 C 0.371050 0.372435 -0.040664 -0.030389 -0.004607 -0.041546 19 H 0.594293 -0.034865 0.005499 -0.004294 0.005623 0.006050 20 H -0.034865 0.572457 -0.004129 -0.002200 -0.000037 -0.004292 21 H 0.005499 -0.004129 0.587635 -0.032370 0.000177 0.005182 22 H -0.004294 -0.002200 -0.032370 0.556328 -0.000047 -0.000060 23 H 0.005623 -0.000037 0.000177 -0.000047 0.603255 0.006398 24 H 0.006050 -0.004292 0.005182 -0.000060 0.006398 0.601980 25 H 0.005465 0.001158 0.000016 -0.000016 0.000791 0.004576 26 H -0.000019 0.000870 0.000006 0.000002 -0.000067 -0.008273 27 H -0.000011 0.000004 -0.000000 -0.000000 -0.000039 -0.000184 28 Br 0.000373 0.000005 -0.000000 -0.000000 0.007755 -0.000106 29 C 0.000001 0.000000 -0.000013 0.000000 0.005132 0.003260 30 H 0.000000 -0.000000 0.000000 0.000000 -0.000110 0.000029 31 H 0.000001 0.000005 -0.000002 -0.000000 -0.000054 0.002141 32 H -0.000001 0.000000 -0.000002 -0.000000 0.000153 0.000110 33 H -0.000001 0.000000 -0.000000 -0.000000 0.005167 0.000003 34 H -0.000000 0.000000 0.000000 -0.000000 -0.000201 -0.000005 35 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 37 H -0.000000 0.000000 0.000000 -0.000000 -0.000011 -0.000000 38 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 -0.000000 -0.000016 -0.000005 40 H 0.000000 0.000000 0.000000 -0.000000 0.000006 0.000001 25 26 27 28 29 30 1 C -0.000113 -0.000032 -0.002291 -0.023265 -0.003526 0.002412 2 C 0.000002 -0.000000 0.000201 -0.008549 -0.001197 -0.000723 3 C -0.000000 0.000000 -0.000005 -0.000330 -0.004131 0.003529 4 C 0.000008 0.000001 -0.000083 -0.005553 -0.048843 -0.007105 5 C 0.000262 0.000234 0.002461 -0.024292 0.338696 -0.027766 6 C 0.003333 -0.000582 -0.041414 0.076895 -0.055734 -0.007445 7 C -0.031174 -0.029901 0.368502 0.153857 -0.002330 -0.000199 8 C 0.368459 0.356567 -0.028338 -0.036150 -0.000222 -0.000049 9 C -0.032881 -0.024438 0.002726 -0.000984 -0.005463 0.000085 10 C 0.000097 0.003275 0.000210 -0.006131 -0.045030 0.004421 11 C -0.000078 -0.000094 0.000007 0.000376 -0.009663 0.000103 12 H 0.000003 0.000002 0.000000 0.000009 -0.000153 -0.000037 13 H 0.000000 -0.000003 -0.000000 -0.000012 0.000301 -0.000004 14 C -0.000008 -0.000002 0.000000 -0.000015 0.000222 -0.000001 15 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 16 H -0.000001 0.000000 -0.000000 -0.000023 -0.000005 0.000000 17 C 0.000235 -0.000126 0.000001 -0.000005 -0.000033 0.000000 18 C -0.006838 0.001351 -0.000074 -0.000022 0.000124 -0.000001 19 H 0.005465 -0.000019 -0.000011 0.000373 0.000001 0.000000 20 H 0.001158 0.000870 0.000004 0.000005 0.000000 -0.000000 21 H 0.000016 0.000006 -0.000000 -0.000000 -0.000013 0.000000 22 H -0.000016 0.000002 -0.000000 -0.000000 0.000000 0.000000 23 H 0.000791 -0.000067 -0.000039 0.007755 0.005132 -0.000110 24 H 0.004576 -0.008273 -0.000184 -0.000106 0.003260 0.000029 25 H 0.509044 -0.025567 -0.000154 -0.006857 -0.000007 0.000000 26 H -0.025567 0.521749 -0.003482 0.003645 0.000144 -0.000007 27 H -0.000154 -0.003482 0.481458 -0.027398 -0.000241 0.000005 28 Br -0.006857 0.003645 -0.027398 34.785611 0.002811 -0.000046 29 C -0.000007 0.000144 -0.000241 0.002811 5.204755 0.369335 30 H 0.000000 -0.000007 0.000005 -0.000046 0.369335 0.523863 31 H 0.000016 0.000411 -0.000109 -0.000006 0.367849 -0.029313 32 H -0.000001 -0.000003 0.000007 -0.000041 0.372909 -0.022303 33 H 0.000001 -0.000000 -0.000000 0.004480 0.005073 0.000062 34 H -0.000000 0.000000 0.000002 0.000109 -0.006583 -0.000065 35 H 0.000000 0.000000 -0.000000 0.000026 0.001035 0.004498 36 H 0.000000 0.000000 -0.000000 -0.000069 0.000134 -0.000120 37 H 0.000000 -0.000000 -0.000007 0.007585 0.000042 0.000005 38 H -0.000000 -0.000000 -0.000004 0.000165 -0.000036 -0.000010 39 H -0.000001 0.000011 0.000001 0.002835 0.001256 0.002690 40 H -0.000001 -0.000016 0.004603 0.000222 0.000070 0.000020 31 32 33 34 35 36 1 C -0.000741 0.000095 -0.000144 0.000246 -0.003102 0.004572 2 C 0.000056 0.000007 -0.002874 0.004297 -0.040290 -0.030464 3 C -0.000013 -0.000101 -0.037369 -0.028948 0.378818 0.376311 4 C 0.004599 -0.003831 0.372989 0.371217 -0.038618 -0.028463 5 C -0.030153 -0.028257 -0.037101 -0.031121 -0.004401 0.003832 6 C -0.003633 0.004990 -0.008117 0.005649 -0.001384 0.000348 7 C 0.001605 -0.000088 -0.000172 -0.000152 -0.000047 0.000008 8 C 0.000483 0.000039 -0.000018 -0.000001 -0.000001 -0.000000 9 C 0.002128 -0.000638 0.000175 -0.000012 0.000003 0.000001 10 C -0.005240 -0.006787 -0.004325 -0.004510 0.000002 -0.000087 11 C 0.000023 0.004065 -0.000911 0.001776 -0.000015 0.000001 12 H 0.000023 0.000084 0.000613 0.003730 0.000007 0.000007 13 H -0.000073 0.006341 0.000052 0.000152 -0.000001 0.000000 14 C -0.000009 -0.000147 -0.000040 -0.000049 0.000000 -0.000000 15 H -0.000000 0.000009 0.000000 0.000003 -0.000000 0.000000 16 H -0.000000 0.000005 0.000005 0.000005 -0.000000 0.000000 17 C 0.000001 0.000002 0.000001 0.000001 -0.000000 0.000000 18 C -0.000010 -0.000015 -0.000007 -0.000000 -0.000000 -0.000000 19 H 0.000001 -0.000001 -0.000001 -0.000000 -0.000000 0.000000 20 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000002 -0.000002 -0.000000 0.000000 -0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.000054 0.000153 0.005167 -0.000201 0.000000 -0.000002 24 H 0.002141 0.000110 0.000003 -0.000005 -0.000000 0.000000 25 H 0.000016 -0.000001 0.000001 -0.000000 0.000000 0.000000 26 H 0.000411 -0.000003 -0.000000 0.000000 0.000000 0.000000 27 H -0.000109 0.000007 -0.000000 0.000002 -0.000000 -0.000000 28 Br -0.000006 -0.000041 0.004480 0.000109 0.000026 -0.000069 29 C 0.367849 0.372909 0.005073 -0.006583 0.001035 0.000134 30 H -0.029313 -0.022303 0.000062 -0.000065 0.004498 -0.000120 31 H 0.540033 -0.024228 -0.000146 0.000017 -0.000082 0.000001 32 H -0.024228 0.484830 0.000050 0.003215 0.000242 -0.000023 33 H -0.000146 0.000050 0.566501 -0.030430 0.004958 -0.004526 34 H 0.000017 0.003215 -0.030430 0.537339 -0.004248 -0.001837 35 H -0.000082 0.000242 0.004958 -0.004248 0.566880 -0.029929 36 H 0.000001 -0.000023 -0.004526 -0.001837 -0.029929 0.531688 37 H 0.000001 0.000003 0.003252 -0.000052 0.004923 -0.004439 38 H -0.000001 0.000000 -0.000054 -0.000119 -0.004142 -0.001760 39 H 0.000477 0.000080 0.000036 -0.000026 0.002340 0.000007 40 H -0.000034 0.000001 -0.000012 0.000011 -0.000017 -0.000121 37 38 39 40 1 C -0.042763 -0.030407 0.358229 0.372881 2 C 0.381927 0.376467 -0.027860 -0.028297 3 C -0.036955 -0.028056 -0.002853 0.003869 4 C -0.002080 0.004079 0.000443 -0.000082 5 C -0.000727 0.000320 -0.006386 0.003773 6 C -0.007326 0.004381 -0.032332 -0.036669 7 C -0.000193 -0.000135 0.000276 -0.004364 8 C -0.000005 0.000001 -0.000181 0.000307 9 C 0.000002 -0.000000 0.000012 -0.000010 10 C -0.000060 0.000007 0.000019 -0.000087 11 C -0.000000 0.000000 -0.000000 0.000001 12 H 0.000000 -0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 -0.000000 0.000000 14 C -0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 16 H 0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 20 H 0.000000 -0.000000 -0.000000 0.000000 21 H 0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 -0.000000 23 H -0.000011 -0.000000 -0.000016 0.000006 24 H -0.000000 0.000000 -0.000005 0.000001 25 H 0.000000 -0.000000 -0.000001 -0.000001 26 H -0.000000 -0.000000 0.000011 -0.000016 27 H -0.000007 -0.000004 0.000001 0.004603 28 Br 0.007585 0.000165 0.002835 0.000222 29 C 0.000042 -0.000036 0.001256 0.000070 30 H 0.000005 -0.000010 0.002690 0.000020 31 H 0.000001 -0.000001 0.000477 -0.000034 32 H 0.000003 0.000000 0.000080 0.000001 33 H 0.003252 -0.000054 0.000036 -0.000012 34 H -0.000052 -0.000119 -0.000026 0.000011 35 H 0.004923 -0.004142 0.002340 -0.000017 36 H -0.004439 -0.001760 0.000007 -0.000121 37 H 0.553375 -0.029070 0.004618 -0.003787 38 H -0.029070 0.526600 -0.004729 -0.001242 39 H 0.004618 -0.004729 0.509533 -0.025540 40 H -0.003787 -0.001242 -0.025540 0.519080 Mulliken charges: 1 1 C -0.337840 2 C -0.275027 3 C -0.291705 4 C -0.287970 5 C 0.027565 6 C 0.159148 7 C -0.159799 8 C -0.314470 9 C -0.101398 10 C -0.127636 11 C -0.290648 12 H 0.158211 13 H 0.146720 14 C -0.271661 15 H 0.164792 16 H 0.145220 17 C -0.269682 18 C -0.284266 19 H 0.143953 20 H 0.158459 21 H 0.146923 22 H 0.165649 23 H 0.152153 24 H 0.151604 25 H 0.210229 26 H 0.204342 27 H 0.243647 28 Br 0.093096 29 C -0.489940 30 H 0.184249 31 H 0.173975 32 H 0.209229 33 H 0.162830 34 H 0.180588 35 H 0.162544 36 H 0.184929 37 H 0.171741 38 H 0.187745 39 H 0.217064 40 H 0.195435 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074659 2 C 0.084459 3 C 0.055768 4 C 0.055448 5 C 0.027565 6 C 0.159148 7 C 0.083848 8 C 0.100101 9 C 0.050206 10 C 0.024517 11 C 0.014283 14 C 0.038351 17 C 0.042890 18 C 0.018147 28 Br 0.093096 29 C 0.077513 APT charges: 1 1 C -0.127547 2 C 0.133706 3 C 0.080224 4 C 0.090135 5 C -0.184799 6 C 0.609943 7 C 0.258715 8 C -0.028994 9 C 0.071030 10 C 0.059826 11 C 0.075541 12 H -0.027685 13 H -0.028364 14 C 0.123360 15 H -0.033796 16 H -0.034849 17 C 0.099019 18 C 0.118371 19 H -0.036519 20 H -0.038748 21 H -0.031457 22 H -0.029325 23 H -0.030566 24 H -0.033753 25 H 0.037332 26 H 0.010094 27 H 0.024020 28 Br -0.226629 29 C 0.036382 30 H 0.009259 31 H 0.018429 32 H 0.035549 33 H -0.016572 34 H 0.000574 35 H -0.016274 36 H -0.006640 37 H -0.008839 38 H -0.004669 39 H 0.050425 40 H 0.004090 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.073032 2 C 0.120197 3 C 0.057309 4 C 0.074137 5 C -0.184799 6 C 0.609943 7 C 0.282735 8 C 0.018433 9 C 0.037277 10 C 0.029261 11 C 0.019492 14 C 0.054715 17 C 0.038238 18 C 0.043105 28 Br -0.226629 29 C 0.099620 Electronic spatial extent (au): = 4262.2766 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4951 Y= 0.1039 Z= 2.7950 Tot= 3.7482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.3696 YY= -94.2368 ZZ= -98.1134 XY= -1.7988 XZ= -1.9136 YZ= -1.9853 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5370 YY= -1.3302 ZZ= -5.2068 XY= -1.7988 XZ= -1.9136 YZ= -1.9853 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45.2891 YYY= -51.2534 ZZZ= -15.0904 XYY= -21.0573 XXY= -7.1743 XXZ= -5.0394 XZZ= -20.2116 YZZ= -23.7121 YYZ= -4.3848 XYZ= -1.9983 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2937.8209 YYYY= -1419.0071 ZZZZ= -674.3929 XXXY= 30.5754 XXXZ= -3.0720 YYYX= 59.1858 YYYZ= 37.9946 ZZZX= 34.0944 ZZZY= 38.0415 XXYY= -732.7000 XXZZ= -617.8655 YYZZ= -331.4162 XXYZ= 5.8314 YYXZ= 14.9026 ZZXY= 22.4006 N-N= 1.662321948803D+03 E-N=-1.078884447526D+04 KE= 3.135851579109D+03 Exact polarizability: 182.156 -3.705 164.758 2.014 2.116 144.542 Approx polarizability: 234.607 3.496 258.799 10.768 29.099 260.085 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 --- -4.7506 -0.0060 0.0050 0.0094 3.7690 10.0292 Low frequencies --- 52.8565 79.4770 97.5499 Diagonal vibrational polarizability: 8.5915900 50.7307638 6.7553050 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 -- 52.8485 79.4635 97.5464 Red. masses -- 3.8632 3.3813 4.0642 Frc consts -- 0.0064 0.0126 0.0228 IR Inten -- 0.8328 1.6282 1.9598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 -0.09 0.01 -0.03 0.06 -0.02 -0.05 0.03 2 6 -0.00 0.02 -0.10 -0.03 -0.10 0.04 -0.03 -0.05 0.05 3 6 -0.01 0.07 0.03 -0.04 -0.13 -0.09 -0.04 -0.04 0.05 4 6 0.01 0.10 0.07 -0.04 -0.14 -0.08 -0.03 -0.03 0.03 5 6 -0.03 0.04 0.04 -0.01 -0.01 0.01 -0.02 -0.03 0.02 6 6 -0.04 0.03 -0.01 0.01 -0.02 0.04 -0.02 -0.04 0.01 7 6 -0.04 0.04 0.03 0.01 -0.02 0.04 0.00 -0.02 0.02 8 6 -0.05 0.09 0.12 0.00 -0.02 0.03 -0.01 0.02 0.08 9 6 -0.02 0.01 0.01 0.01 -0.04 0.01 -0.01 0.03 0.07 10 6 -0.03 0.04 0.04 0.01 0.01 0.04 -0.03 -0.06 0.00 11 6 -0.01 0.02 0.04 0.04 0.02 0.14 -0.06 -0.11 -0.17 12 1 -0.02 0.08 0.10 0.06 0.13 0.22 -0.09 -0.23 -0.25 13 1 0.06 -0.04 0.07 0.09 -0.09 0.21 -0.04 0.02 -0.27 14 6 -0.08 -0.03 -0.06 0.00 0.02 0.04 -0.07 -0.18 -0.12 15 1 -0.05 -0.06 -0.06 0.03 0.01 0.10 -0.09 -0.22 -0.28 16 1 -0.18 0.04 -0.08 -0.05 0.12 -0.01 -0.11 -0.34 -0.01 17 6 -0.07 -0.13 -0.16 -0.01 -0.11 -0.07 -0.03 -0.00 0.02 18 6 -0.11 -0.07 -0.11 -0.05 -0.08 -0.08 0.02 0.02 0.16 19 1 -0.23 -0.04 -0.10 -0.12 -0.02 -0.10 0.06 -0.10 0.25 20 1 -0.09 -0.12 -0.15 -0.04 -0.14 -0.13 0.04 0.15 0.25 21 1 0.05 -0.20 -0.17 0.08 -0.20 -0.04 -0.05 0.14 -0.07 22 1 -0.15 -0.18 -0.26 -0.07 -0.13 -0.15 -0.00 -0.03 0.09 23 1 -0.05 0.06 0.03 0.05 0.05 0.01 -0.05 -0.13 0.06 24 1 0.09 0.01 -0.03 0.07 -0.07 0.01 -0.06 0.08 0.05 25 1 -0.03 0.03 0.29 -0.01 -0.04 0.06 0.03 0.01 0.14 26 1 -0.11 0.25 0.14 -0.00 0.00 0.04 -0.06 0.07 0.09 27 1 -0.05 0.04 0.01 0.00 -0.04 0.00 -0.01 -0.08 -0.05 28 35 0.10 -0.03 0.01 0.02 0.09 -0.00 0.06 0.10 -0.05 29 6 -0.03 -0.03 0.09 -0.03 0.11 -0.09 0.01 -0.03 0.01 30 1 -0.03 -0.02 0.10 -0.09 -0.03 -0.01 0.03 0.05 -0.04 31 1 -0.05 -0.08 0.07 0.16 0.22 -0.09 -0.09 -0.05 0.04 32 1 -0.01 -0.03 0.13 -0.19 0.23 -0.22 0.08 -0.10 0.04 33 1 0.05 0.16 0.03 -0.05 -0.23 -0.01 -0.04 -0.02 0.02 34 1 0.01 0.12 0.15 -0.06 -0.14 -0.18 -0.05 -0.02 0.03 35 1 -0.06 0.01 0.08 -0.03 -0.06 -0.15 -0.03 -0.05 0.05 36 1 0.03 0.12 0.04 -0.06 -0.21 -0.12 -0.05 -0.04 0.05 37 1 0.08 0.06 -0.14 -0.08 -0.16 0.09 -0.05 -0.04 0.05 38 1 -0.03 -0.02 -0.16 -0.02 -0.07 0.05 -0.03 -0.04 0.06 39 1 -0.12 -0.03 -0.07 0.02 0.01 0.03 -0.00 -0.06 0.04 40 1 -0.05 -0.02 -0.15 0.02 -0.03 0.11 -0.01 -0.06 0.04 4 5 6 A A A Frequencies -- 119.7365 161.7945 185.8229 Red. masses -- 3.5491 3.2090 2.6979 Frc consts -- 0.0300 0.0495 0.0549 IR Inten -- 4.9625 9.4923 5.8000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.08 0.04 0.06 0.07 -0.01 -0.02 -0.05 2 6 -0.06 0.16 0.20 0.04 -0.04 -0.01 0.00 0.14 0.05 3 6 -0.01 0.09 0.10 0.01 -0.04 -0.07 0.11 0.05 -0.02 4 6 -0.08 -0.04 -0.05 0.04 0.02 0.04 0.04 -0.11 -0.08 5 6 -0.02 0.02 -0.03 0.02 0.06 0.09 -0.01 -0.07 -0.03 6 6 -0.01 0.04 0.01 0.03 0.07 0.09 -0.02 -0.08 -0.07 7 6 -0.04 0.00 -0.06 -0.00 -0.00 -0.07 0.02 -0.03 0.03 8 6 -0.05 0.02 0.01 -0.00 -0.03 -0.05 0.03 0.01 0.05 9 6 -0.04 0.01 0.00 0.01 0.03 0.09 0.04 0.02 0.06 10 6 -0.02 0.01 -0.02 0.02 0.05 0.11 0.03 -0.01 0.04 11 6 0.00 -0.01 0.00 0.02 0.03 0.08 -0.00 0.03 0.09 12 1 0.03 -0.00 -0.01 -0.01 0.10 0.17 -0.03 0.11 0.17 13 1 -0.01 -0.01 0.01 0.16 -0.04 0.09 0.06 -0.06 0.13 14 6 0.01 -0.03 0.04 -0.10 -0.06 -0.09 -0.07 0.04 -0.05 15 1 0.02 -0.03 0.05 -0.10 -0.12 -0.25 -0.08 0.03 -0.10 16 1 0.03 -0.03 0.03 -0.27 -0.11 -0.01 -0.16 0.05 -0.03 17 6 -0.02 -0.03 0.05 -0.01 -0.00 -0.10 0.01 0.03 -0.11 18 6 -0.04 -0.01 0.03 0.03 0.05 0.10 0.05 0.05 0.05 19 1 -0.03 -0.01 0.03 0.01 -0.05 0.19 0.04 -0.04 0.12 20 1 -0.07 -0.02 0.05 0.09 0.15 0.15 0.12 0.13 0.08 21 1 -0.04 -0.03 0.06 0.12 0.06 -0.19 0.13 0.04 -0.17 22 1 -0.01 -0.03 0.08 -0.08 -0.07 -0.16 -0.05 -0.01 -0.19 23 1 -0.01 0.00 -0.02 0.00 0.05 0.12 0.09 -0.02 0.03 24 1 -0.04 0.01 -0.00 -0.04 -0.01 0.14 0.01 0.04 0.06 25 1 -0.03 0.01 0.06 0.01 0.02 -0.16 0.06 0.01 0.08 26 1 -0.09 0.07 0.02 -0.03 -0.16 -0.06 -0.00 0.03 0.06 27 1 -0.05 0.01 -0.06 -0.01 0.00 -0.07 0.03 -0.05 0.02 28 35 0.06 -0.07 -0.05 -0.02 -0.05 -0.05 -0.02 0.01 0.01 29 6 0.01 0.12 -0.10 -0.00 0.14 0.05 -0.11 -0.10 -0.00 30 1 -0.02 -0.02 0.02 0.01 0.22 -0.06 -0.12 -0.08 -0.08 31 1 0.24 0.22 -0.13 -0.10 0.18 0.12 -0.22 -0.14 0.02 32 1 -0.15 0.23 -0.26 0.07 0.06 0.04 -0.07 -0.12 0.11 33 1 -0.23 -0.13 0.00 0.13 0.00 0.05 -0.05 -0.19 -0.03 34 1 -0.03 -0.10 -0.20 0.01 0.04 0.06 0.12 -0.18 -0.18 35 1 0.13 0.12 0.08 -0.08 0.03 -0.14 0.23 0.09 -0.05 36 1 -0.07 0.10 0.13 0.03 -0.14 -0.14 0.10 0.06 -0.02 37 1 -0.24 0.19 0.19 0.10 -0.12 0.05 -0.18 0.20 0.03 38 1 0.00 0.23 0.34 0.02 -0.06 -0.06 0.07 0.27 0.17 39 1 0.08 -0.04 0.14 0.04 0.17 0.01 0.03 -0.15 0.03 40 1 0.00 0.04 0.04 0.05 0.08 0.16 -0.06 -0.02 -0.16 7 8 9 A A A Frequencies -- 186.9480 208.1704 228.1620 Red. masses -- 1.3547 3.4638 2.4669 Frc consts -- 0.0279 0.0884 0.0757 IR Inten -- 1.5234 1.4945 1.9479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.07 -0.02 0.08 0.01 0.02 0.03 0.05 2 6 0.02 -0.01 -0.06 0.04 0.08 -0.04 0.05 -0.00 0.00 3 6 0.02 0.03 0.06 0.08 0.03 -0.09 0.08 -0.04 -0.05 4 6 0.00 0.01 0.02 0.06 -0.05 -0.01 0.08 -0.06 0.02 5 6 0.00 0.00 0.02 -0.01 -0.03 0.05 0.03 -0.03 0.06 6 6 -0.00 -0.02 -0.01 -0.03 0.01 0.07 0.01 -0.01 0.05 7 6 0.01 -0.01 0.01 -0.06 -0.04 0.02 0.00 -0.02 0.00 8 6 0.01 -0.01 -0.01 -0.04 -0.17 -0.11 -0.01 0.08 0.16 9 6 0.01 -0.00 0.02 -0.05 -0.11 -0.02 0.03 0.00 0.04 10 6 0.01 -0.00 0.02 -0.06 -0.07 0.02 -0.00 -0.04 0.04 11 6 0.00 -0.00 0.01 -0.13 -0.03 -0.02 -0.08 -0.01 -0.06 12 1 -0.01 0.01 0.03 -0.18 -0.08 -0.03 -0.13 -0.13 -0.14 13 1 0.03 -0.02 0.02 -0.14 0.01 -0.05 -0.16 0.12 -0.13 14 6 -0.03 -0.02 -0.03 -0.11 0.04 -0.02 -0.02 0.08 0.01 15 1 -0.03 -0.04 -0.08 -0.16 0.07 -0.05 -0.04 0.12 0.10 16 1 -0.07 -0.05 0.00 -0.09 -0.01 -0.00 0.08 0.10 -0.03 17 6 0.01 0.02 -0.01 -0.09 0.11 0.02 -0.04 0.06 0.01 18 6 0.03 0.02 0.04 -0.01 -0.00 -0.06 -0.02 -0.00 -0.07 19 1 0.05 -0.03 0.07 0.04 0.05 -0.11 -0.07 0.09 -0.13 20 1 0.05 0.06 0.07 0.03 -0.03 -0.10 0.01 -0.09 -0.16 21 1 0.02 0.05 -0.04 -0.22 0.15 0.05 -0.12 0.03 0.06 22 1 0.00 0.01 -0.02 -0.00 0.20 0.09 0.00 0.12 0.04 23 1 0.00 -0.01 0.02 -0.09 -0.04 0.02 -0.02 -0.08 0.08 24 1 -0.00 -0.01 0.02 -0.09 -0.16 0.03 0.13 0.02 -0.00 25 1 0.01 -0.00 -0.04 -0.13 -0.10 -0.35 0.06 0.00 0.43 26 1 0.02 -0.05 -0.01 0.09 -0.38 -0.14 -0.16 0.34 0.19 27 1 0.01 -0.01 0.01 -0.07 -0.02 0.03 -0.00 -0.06 -0.05 28 35 -0.02 0.00 0.01 0.07 0.02 0.04 -0.03 -0.01 -0.05 29 6 0.03 0.04 -0.03 0.02 0.02 0.01 0.07 -0.00 0.04 30 1 -0.07 -0.31 0.28 0.01 -0.02 0.05 0.04 -0.12 0.16 31 1 0.52 0.16 -0.15 0.10 0.06 0.01 0.26 0.04 -0.02 32 1 -0.33 0.34 -0.26 -0.03 0.05 -0.05 -0.06 0.10 -0.07 33 1 -0.03 0.02 0.02 0.07 -0.10 0.02 0.11 -0.09 0.04 34 1 0.02 0.00 0.02 0.11 -0.09 -0.03 0.09 -0.07 0.01 35 1 0.03 -0.05 0.13 0.09 0.09 -0.14 0.07 0.01 -0.10 36 1 0.02 0.12 0.11 0.13 -0.02 -0.14 0.11 -0.09 -0.09 37 1 0.07 0.04 -0.11 0.03 0.05 -0.01 0.05 -0.04 0.04 38 1 -0.01 -0.05 -0.09 0.05 0.13 -0.07 0.06 0.03 -0.02 39 1 -0.10 -0.11 -0.04 -0.03 0.11 -0.01 0.04 0.08 0.02 40 1 -0.01 -0.09 -0.16 -0.08 0.12 0.02 -0.01 0.06 0.08 10 11 12 A A A Frequencies -- 279.8918 286.4886 325.3086 Red. masses -- 2.4139 1.8095 1.8961 Frc consts -- 0.1114 0.0875 0.1182 IR Inten -- 0.0513 0.5171 0.9723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.06 0.02 0.00 -0.06 -0.05 -0.07 0.02 -0.01 2 6 -0.02 -0.03 -0.03 0.06 -0.02 -0.05 -0.05 0.02 -0.03 3 6 -0.03 -0.01 0.02 0.05 0.03 0.13 -0.01 0.00 0.00 4 6 -0.03 -0.00 -0.02 0.00 -0.03 -0.00 -0.02 -0.05 0.02 5 6 0.01 -0.04 -0.07 0.01 -0.01 0.00 -0.01 -0.01 0.04 6 6 -0.02 0.01 -0.01 0.02 -0.02 0.01 -0.04 0.02 0.05 7 6 -0.04 0.00 0.01 0.01 -0.02 0.02 -0.03 0.01 0.00 8 6 -0.05 0.01 0.04 0.00 -0.03 0.04 -0.01 -0.01 -0.03 9 6 -0.04 -0.02 -0.02 -0.00 -0.02 0.03 0.01 0.03 0.05 10 6 -0.01 -0.05 -0.06 -0.00 -0.03 0.03 -0.00 -0.03 0.02 11 6 -0.01 0.02 0.11 -0.03 -0.01 0.01 -0.04 -0.03 -0.08 12 1 -0.01 0.19 0.26 -0.06 -0.03 0.01 -0.06 -0.18 -0.19 13 1 0.04 -0.17 0.24 -0.03 -0.00 -0.00 -0.17 0.12 -0.15 14 6 -0.06 0.06 0.01 -0.02 0.03 0.01 0.08 0.10 0.04 15 1 -0.06 0.07 0.02 -0.03 0.05 0.04 0.08 0.20 0.29 16 1 -0.11 0.10 -0.01 0.00 0.05 -0.01 0.25 0.28 -0.11 17 6 -0.03 0.04 -0.03 -0.03 0.02 -0.00 0.06 -0.08 -0.10 18 6 0.02 0.02 0.08 -0.02 -0.00 -0.02 0.03 0.02 0.06 19 1 0.10 -0.11 0.16 -0.04 0.04 -0.05 -0.02 -0.07 0.15 20 1 0.06 0.17 0.17 0.01 -0.04 -0.07 0.06 0.09 0.10 21 1 0.04 0.05 -0.07 -0.05 0.01 0.01 0.33 -0.19 -0.14 22 1 -0.06 0.02 -0.08 -0.01 0.04 0.00 -0.10 -0.20 -0.29 23 1 0.06 -0.00 -0.11 0.00 -0.04 0.03 -0.02 -0.09 0.07 24 1 -0.09 0.03 -0.05 0.00 -0.02 0.03 -0.03 0.03 0.07 25 1 -0.05 -0.02 0.12 0.01 -0.03 0.06 -0.03 0.04 -0.17 26 1 -0.07 0.10 0.05 -0.01 -0.01 0.04 0.03 -0.15 -0.05 27 1 -0.06 0.02 0.00 -0.00 -0.03 -0.00 -0.01 -0.01 -0.00 28 35 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 29 6 0.23 -0.09 -0.07 0.01 0.14 -0.10 0.04 0.01 0.03 30 1 0.33 0.03 0.03 0.09 0.43 -0.38 0.06 0.05 0.04 31 1 0.22 -0.17 -0.11 -0.33 0.19 0.07 0.04 0.01 0.03 32 1 0.32 -0.20 -0.10 0.27 -0.11 -0.07 0.07 -0.02 0.00 33 1 -0.05 0.03 -0.04 -0.11 -0.06 0.01 -0.06 -0.12 0.06 34 1 -0.04 0.01 -0.01 0.03 -0.06 -0.07 -0.01 -0.08 -0.06 35 1 -0.02 -0.07 0.07 0.11 -0.11 0.26 0.00 -0.01 0.02 36 1 -0.04 0.05 0.05 0.02 0.20 0.23 0.02 0.04 0.01 37 1 0.05 -0.06 -0.01 0.17 0.04 -0.11 -0.04 0.02 -0.04 38 1 -0.04 -0.07 -0.07 0.01 -0.10 -0.11 -0.05 0.03 -0.05 39 1 0.06 0.17 -0.05 -0.05 -0.08 -0.03 -0.11 0.03 -0.02 40 1 -0.01 0.10 0.15 0.01 -0.08 -0.10 -0.07 0.02 -0.02 13 14 15 A A A Frequencies -- 327.4067 340.9348 351.8700 Red. masses -- 2.4513 2.6158 2.2394 Frc consts -- 0.1548 0.1791 0.1634 IR Inten -- 0.4549 0.2147 4.3785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 -0.09 -0.05 0.00 -0.02 -0.04 0.13 0.08 2 6 -0.13 0.04 -0.03 -0.09 0.05 0.02 0.04 -0.02 -0.08 3 6 -0.04 -0.03 -0.02 -0.08 0.02 -0.06 0.00 0.04 0.08 4 6 -0.05 -0.12 0.01 -0.00 0.12 0.07 -0.05 -0.07 -0.02 5 6 0.01 0.03 0.09 -0.02 -0.02 0.01 -0.03 -0.03 0.01 6 6 -0.04 0.04 0.03 -0.03 -0.00 -0.01 -0.05 0.03 0.08 7 6 -0.02 0.04 -0.00 0.01 0.00 0.01 -0.02 0.01 -0.00 8 6 -0.01 0.03 -0.01 0.01 -0.03 0.08 -0.01 0.03 0.01 9 6 0.05 -0.01 -0.01 0.08 -0.12 -0.02 0.04 -0.03 -0.07 10 6 0.03 0.04 0.05 -0.00 -0.11 0.01 -0.01 -0.02 -0.03 11 6 0.07 0.01 0.02 -0.03 -0.10 0.05 0.03 -0.03 0.02 12 1 0.07 0.05 0.05 -0.06 -0.05 0.10 0.06 0.03 0.05 13 1 0.16 -0.02 0.01 -0.04 -0.15 0.09 0.04 -0.09 0.06 14 6 0.02 -0.06 -0.04 0.01 0.02 -0.00 0.03 -0.03 -0.02 15 1 0.00 -0.10 -0.20 -0.07 0.09 0.02 -0.01 -0.02 -0.08 16 1 -0.06 -0.18 0.05 0.04 0.03 -0.02 0.00 -0.07 0.02 17 6 0.04 0.06 0.04 0.10 0.05 -0.03 0.08 0.03 -0.00 18 6 0.04 0.00 -0.08 0.16 -0.04 -0.03 0.09 -0.01 -0.03 19 1 0.04 0.11 -0.16 0.24 -0.08 -0.03 0.16 -0.03 -0.03 20 1 0.02 -0.10 -0.14 0.20 0.02 -0.01 0.07 0.02 0.01 21 1 -0.11 0.12 0.07 0.06 0.06 -0.03 0.03 0.05 -0.00 22 1 0.14 0.12 0.16 0.12 0.12 -0.05 0.11 0.06 0.02 23 1 -0.00 0.06 0.04 -0.04 -0.09 0.00 -0.03 0.01 -0.05 24 1 0.10 -0.05 0.01 0.08 -0.09 -0.04 0.04 -0.01 -0.09 25 1 -0.04 0.02 -0.00 -0.03 -0.11 0.23 -0.03 -0.02 0.12 26 1 -0.01 0.03 -0.01 -0.05 0.12 0.09 -0.03 0.15 0.02 27 1 0.00 0.02 -0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 28 35 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 29 6 0.13 0.02 0.09 -0.03 0.08 -0.06 -0.13 -0.03 0.03 30 1 0.21 0.17 0.09 -0.04 0.13 -0.16 -0.17 -0.11 0.02 31 1 0.03 -0.05 0.08 -0.08 0.17 0.03 -0.10 -0.02 0.02 32 1 0.27 -0.11 0.10 -0.02 0.05 -0.11 -0.19 0.04 0.06 33 1 -0.12 -0.31 0.12 0.15 0.30 -0.04 -0.20 -0.18 0.04 34 1 -0.04 -0.17 -0.21 -0.05 0.20 0.30 0.02 -0.15 -0.17 35 1 0.01 -0.02 -0.02 -0.18 0.12 -0.15 0.06 -0.08 0.19 36 1 0.03 0.01 -0.03 -0.03 -0.10 -0.15 0.00 0.19 0.16 37 1 -0.25 0.08 -0.05 -0.20 0.05 0.04 0.32 -0.06 -0.08 38 1 -0.08 0.11 0.06 -0.05 0.10 0.11 -0.06 -0.15 -0.29 39 1 -0.18 -0.10 -0.05 -0.04 -0.04 0.01 -0.04 0.31 -0.04 40 1 -0.05 -0.08 -0.18 -0.06 -0.00 -0.05 -0.08 0.19 0.24 16 17 18 A A A Frequencies -- 394.1004 414.2524 424.8255 Red. masses -- 2.5921 3.8677 2.7786 Frc consts -- 0.2372 0.3911 0.2955 IR Inten -- 0.6433 2.3980 8.3223 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 -0.01 -0.06 -0.01 0.04 0.07 -0.04 -0.04 2 6 -0.05 -0.01 -0.02 -0.02 -0.03 0.03 -0.00 -0.06 0.04 3 6 -0.09 0.03 0.03 0.05 -0.07 0.04 0.01 -0.06 0.04 4 6 -0.07 0.04 -0.06 0.07 0.00 0.05 0.01 -0.01 -0.07 5 6 0.01 0.01 -0.08 0.03 -0.05 -0.00 0.08 0.09 -0.02 6 6 0.03 0.03 -0.08 -0.06 -0.04 -0.01 0.08 0.14 -0.04 7 6 0.02 0.05 0.01 -0.17 -0.08 -0.02 -0.06 0.10 -0.09 8 6 0.02 -0.07 0.04 -0.17 -0.05 0.03 -0.11 -0.03 0.01 9 6 0.07 -0.02 0.20 -0.09 -0.01 0.06 0.01 -0.13 -0.02 10 6 0.07 -0.03 0.14 0.07 0.01 0.01 0.05 -0.01 -0.00 11 6 0.00 -0.04 0.00 0.18 -0.00 -0.05 -0.02 0.03 -0.03 12 1 -0.10 -0.15 -0.03 0.12 0.09 0.07 -0.09 -0.04 -0.05 13 1 0.01 0.08 -0.08 0.30 -0.09 -0.01 -0.06 0.09 -0.07 14 6 -0.00 0.00 -0.03 0.18 0.05 -0.18 -0.02 0.06 -0.02 15 1 -0.02 0.01 -0.05 0.19 0.08 -0.08 0.02 0.07 0.08 16 1 -0.00 -0.02 -0.01 0.23 0.09 -0.21 0.02 0.14 -0.08 17 6 -0.01 0.03 -0.01 0.01 0.09 -0.05 -0.06 0.02 -0.03 18 6 -0.01 0.01 -0.05 -0.06 0.12 -0.02 0.07 -0.10 0.05 19 1 -0.19 0.21 -0.16 -0.09 0.17 -0.06 0.19 -0.27 0.15 20 1 0.05 -0.20 -0.26 0.01 0.07 -0.11 0.16 0.11 0.16 21 1 -0.04 0.03 0.01 -0.06 0.17 -0.08 -0.12 0.04 -0.02 22 1 0.01 0.04 0.02 0.04 -0.03 0.13 -0.01 0.10 -0.01 23 1 0.15 -0.16 0.21 0.10 -0.00 0.01 0.00 0.03 -0.02 24 1 0.12 -0.11 0.25 -0.15 -0.05 0.11 0.01 -0.15 -0.01 25 1 -0.03 -0.01 -0.16 -0.13 -0.06 0.08 -0.18 -0.11 0.16 26 1 0.00 -0.29 0.03 -0.23 0.01 0.04 -0.20 0.10 0.03 27 1 -0.02 0.11 0.01 -0.21 -0.05 -0.03 -0.14 0.23 -0.04 28 35 0.00 -0.00 -0.01 0.01 0.00 0.02 -0.00 0.00 0.01 29 6 -0.00 -0.08 -0.04 -0.04 -0.00 -0.04 -0.05 0.01 0.09 30 1 0.00 -0.12 0.05 -0.07 -0.03 -0.08 -0.10 -0.09 0.07 31 1 0.06 -0.15 -0.11 -0.02 0.08 -0.01 -0.08 -0.08 0.04 32 1 -0.03 -0.04 0.00 -0.08 0.03 -0.09 -0.07 0.08 0.24 33 1 -0.13 0.06 -0.08 0.17 0.14 -0.03 -0.04 -0.12 -0.01 34 1 -0.10 0.06 -0.09 0.04 0.06 0.22 -0.06 0.00 -0.22 35 1 -0.06 -0.05 0.11 0.04 -0.09 0.05 0.07 -0.11 0.09 36 1 -0.12 0.12 0.09 0.06 -0.04 0.05 -0.05 0.01 0.11 37 1 -0.00 -0.02 -0.02 -0.05 -0.05 0.05 -0.06 -0.04 0.03 38 1 -0.07 -0.08 -0.01 -0.00 0.05 0.01 0.02 -0.03 0.10 39 1 0.15 0.20 -0.09 -0.02 0.01 0.03 -0.03 -0.14 0.02 40 1 0.05 0.13 0.16 -0.06 0.00 0.08 0.21 -0.15 -0.13 19 20 21 A A A Frequencies -- 446.4158 460.1099 473.3355 Red. masses -- 3.2899 2.8490 3.8347 Frc consts -- 0.3863 0.3554 0.5062 IR Inten -- 5.4868 6.2877 17.6253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.05 0.09 -0.06 0.06 0.01 -0.00 0.05 -0.02 2 6 -0.01 -0.05 0.05 -0.08 0.00 -0.02 -0.05 0.01 -0.01 3 6 0.12 -0.13 0.06 0.03 -0.06 0.04 -0.01 -0.01 0.01 4 6 0.13 0.02 -0.05 0.05 -0.02 0.05 0.00 -0.02 0.07 5 6 -0.01 -0.01 -0.06 0.01 -0.07 0.00 0.03 -0.03 0.02 6 6 -0.09 0.12 0.03 -0.07 -0.06 -0.06 0.01 -0.05 0.00 7 6 -0.02 0.20 0.06 -0.03 -0.07 -0.13 0.00 0.10 0.38 8 6 -0.01 0.11 -0.06 -0.01 0.04 -0.06 0.02 -0.04 0.06 9 6 0.04 0.05 0.01 0.09 -0.00 -0.00 0.01 -0.05 -0.05 10 6 -0.01 -0.06 0.01 0.09 0.08 0.05 0.06 0.05 -0.04 11 6 -0.04 -0.05 0.05 -0.02 0.17 -0.04 0.06 0.12 -0.05 12 1 -0.02 -0.02 0.06 -0.04 -0.04 -0.21 0.02 0.10 -0.05 13 1 -0.05 -0.09 0.08 -0.06 0.38 -0.18 0.08 0.13 -0.07 14 6 -0.04 -0.03 0.04 -0.07 -0.01 0.05 0.02 0.04 -0.05 15 1 -0.09 -0.01 -0.03 0.02 -0.13 -0.08 0.13 -0.02 0.03 16 1 -0.07 -0.07 0.07 -0.19 -0.07 0.12 0.02 0.10 -0.09 17 6 0.04 0.00 0.01 -0.03 -0.04 0.02 -0.10 -0.01 -0.00 18 6 0.01 0.01 -0.03 0.06 -0.11 0.02 0.01 -0.09 0.04 19 1 -0.05 0.11 -0.10 0.06 -0.14 0.04 0.09 -0.25 0.14 20 1 -0.02 -0.10 -0.10 0.06 -0.07 0.05 0.07 0.09 0.15 21 1 0.06 -0.02 0.01 -0.03 -0.07 0.05 -0.24 0.03 0.03 22 1 0.02 0.01 -0.03 -0.01 0.06 -0.05 -0.00 0.08 0.11 23 1 0.02 -0.10 0.03 0.17 0.09 0.02 0.06 0.11 -0.08 24 1 0.06 0.06 0.00 0.15 -0.08 0.03 0.03 -0.05 -0.05 25 1 -0.15 0.16 -0.30 0.05 0.02 0.03 -0.18 -0.00 -0.18 26 1 0.11 -0.14 -0.09 -0.11 0.11 -0.05 0.34 -0.26 0.02 27 1 0.02 0.19 0.09 0.03 -0.11 -0.10 -0.04 0.08 0.32 28 35 0.00 -0.01 -0.02 0.01 0.00 0.03 -0.00 -0.02 -0.06 29 6 -0.01 -0.04 -0.06 -0.00 -0.00 -0.08 -0.03 0.01 -0.01 30 1 -0.01 -0.04 -0.05 0.01 0.04 -0.12 -0.05 0.00 -0.07 31 1 -0.02 -0.06 -0.07 -0.00 0.08 -0.03 -0.04 0.07 0.04 32 1 -0.01 -0.04 -0.04 0.00 -0.03 -0.16 -0.05 0.03 -0.02 33 1 0.26 0.17 -0.13 0.13 0.12 -0.03 0.02 0.02 0.04 34 1 0.04 0.12 0.14 0.01 0.04 0.22 -0.01 -0.01 0.10 35 1 0.20 -0.21 0.13 0.04 -0.13 0.11 -0.04 -0.01 0.01 36 1 0.05 -0.01 0.16 0.08 0.06 0.08 0.05 0.01 -0.01 37 1 -0.07 -0.08 0.08 -0.15 -0.01 -0.00 -0.09 0.02 -0.01 38 1 0.02 0.12 -0.02 -0.05 0.10 -0.00 -0.03 0.04 0.03 39 1 -0.27 -0.15 0.14 0.09 0.22 -0.09 0.07 0.12 -0.07 40 1 -0.02 -0.15 -0.05 -0.11 0.14 0.22 -0.04 0.10 0.09 22 23 24 A A A Frequencies -- 508.9201 529.9325 582.1253 Red. masses -- 2.2722 2.2334 2.7071 Frc consts -- 0.3467 0.3695 0.5405 IR Inten -- 0.9350 5.5546 5.5274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 0.09 0.06 -0.02 -0.02 0.10 0.02 -0.06 2 6 0.11 0.01 0.04 0.04 -0.02 0.02 0.02 0.01 0.01 3 6 -0.03 0.10 -0.05 0.02 -0.02 0.00 -0.06 0.04 0.02 4 6 -0.04 0.05 -0.06 0.01 0.01 -0.03 -0.04 -0.09 0.19 5 6 -0.06 -0.01 -0.04 -0.01 0.04 0.00 0.09 -0.13 0.01 6 6 -0.04 0.02 0.12 0.00 -0.04 -0.07 0.08 0.07 0.03 7 6 -0.03 -0.02 0.01 -0.09 -0.01 0.11 -0.07 0.07 -0.01 8 6 -0.03 -0.03 0.02 -0.10 -0.06 0.04 -0.08 0.08 -0.05 9 6 0.04 -0.04 0.03 -0.05 -0.03 -0.04 0.01 0.03 0.01 10 6 0.04 0.05 0.04 -0.04 0.06 0.01 0.07 -0.06 -0.04 11 6 0.03 0.10 -0.03 -0.03 0.05 -0.01 -0.02 0.01 0.01 12 1 0.01 -0.01 -0.11 0.00 -0.12 -0.18 -0.03 -0.01 0.00 13 1 0.04 0.21 -0.11 -0.13 0.24 -0.12 -0.07 0.00 0.03 14 6 0.01 0.01 -0.01 -0.03 -0.03 0.08 -0.04 -0.00 0.03 15 1 0.06 -0.05 -0.07 -0.10 -0.09 -0.24 -0.05 -0.04 -0.09 16 1 -0.05 -0.02 0.02 -0.19 -0.23 0.24 -0.11 -0.07 0.09 17 6 -0.00 -0.00 -0.00 0.17 0.02 -0.00 0.02 0.01 0.01 18 6 0.04 -0.05 0.00 0.05 0.07 -0.04 -0.01 0.02 -0.00 19 1 0.05 -0.06 0.01 0.09 0.18 -0.15 -0.07 0.13 -0.07 20 1 0.08 -0.03 0.00 -0.03 -0.06 -0.10 -0.02 -0.09 -0.09 21 1 -0.02 -0.00 0.01 0.45 -0.09 -0.06 0.11 -0.02 -0.01 22 1 0.02 0.04 -0.00 -0.02 -0.10 -0.26 -0.04 -0.02 -0.08 23 1 0.11 0.05 0.02 -0.05 0.12 -0.03 0.12 -0.09 -0.03 24 1 0.07 -0.10 0.07 -0.09 -0.06 -0.00 -0.02 0.06 0.00 25 1 -0.04 -0.04 0.03 -0.14 -0.09 0.08 -0.11 0.10 -0.11 26 1 -0.05 -0.02 0.02 -0.04 -0.00 0.04 -0.06 0.01 -0.06 27 1 -0.02 -0.05 -0.01 -0.17 0.06 0.10 -0.08 0.13 0.03 28 35 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 0.03 -0.06 -0.06 0.02 0.02 0.02 -0.02 -0.06 -0.08 30 1 0.08 0.01 0.01 0.04 0.04 0.06 -0.10 -0.11 -0.27 31 1 0.03 -0.11 -0.10 0.02 -0.02 -0.01 -0.06 0.11 0.04 32 1 0.09 -0.12 -0.07 0.04 0.01 0.03 -0.09 -0.01 -0.14 33 1 -0.10 0.04 -0.06 0.01 -0.01 -0.02 -0.14 -0.10 0.19 34 1 0.03 0.01 -0.07 -0.00 0.01 -0.05 0.02 -0.14 0.13 35 1 -0.07 0.23 -0.18 0.04 -0.03 0.02 -0.25 0.24 -0.18 36 1 -0.11 -0.11 -0.13 -0.03 -0.00 0.03 0.13 -0.21 -0.20 37 1 0.36 -0.01 0.02 -0.00 -0.02 0.02 0.14 0.03 -0.02 38 1 0.00 -0.13 -0.19 0.05 -0.01 0.06 -0.03 -0.15 -0.00 39 1 -0.30 -0.32 0.24 0.17 0.02 -0.03 -0.04 -0.13 0.03 40 1 -0.05 -0.18 -0.26 0.02 0.02 0.06 0.18 -0.07 -0.22 25 26 27 A A A Frequencies -- 606.3361 698.4733 711.8338 Red. masses -- 2.8979 2.8777 3.1911 Frc consts -- 0.6277 0.8272 0.9527 IR Inten -- 29.3853 9.2678 2.3651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.03 0.15 -0.01 -0.09 -0.06 -0.00 0.04 2 6 -0.10 0.03 -0.07 0.05 -0.01 -0.02 -0.03 -0.00 0.01 3 6 -0.00 -0.04 -0.00 -0.02 -0.00 -0.04 -0.05 0.03 -0.01 4 6 0.01 0.00 -0.02 -0.04 0.02 -0.08 0.01 0.06 -0.12 5 6 0.06 -0.03 -0.05 -0.07 -0.04 0.02 0.15 -0.01 -0.03 6 6 0.11 0.12 0.24 0.05 -0.01 0.18 -0.01 -0.07 0.00 7 6 0.06 -0.07 -0.01 -0.12 -0.10 0.06 -0.10 -0.13 0.06 8 6 0.07 -0.13 0.08 -0.09 0.12 -0.06 -0.03 0.06 -0.02 9 6 -0.05 -0.03 -0.01 0.04 0.08 0.00 0.06 0.06 0.04 10 6 0.02 -0.01 -0.07 -0.03 0.04 0.07 0.14 -0.12 -0.14 11 6 0.02 0.07 -0.01 -0.03 -0.04 0.01 -0.01 0.00 -0.01 12 1 0.02 0.01 -0.07 -0.01 0.01 0.05 -0.02 0.07 0.06 13 1 -0.05 0.11 -0.03 0.05 -0.07 0.02 -0.12 -0.12 0.11 14 6 -0.01 0.00 0.03 -0.00 -0.02 -0.02 -0.06 0.03 0.03 15 1 0.01 -0.09 -0.15 -0.04 0.07 0.13 -0.02 -0.05 -0.09 16 1 -0.13 -0.11 0.12 0.10 0.08 -0.10 -0.14 -0.05 0.09 17 6 0.00 0.00 0.02 0.04 -0.02 -0.02 -0.03 0.01 0.02 18 6 -0.05 0.06 0.01 0.06 -0.06 -0.03 0.01 -0.03 0.02 19 1 -0.06 0.13 -0.04 0.05 -0.12 0.03 -0.13 0.15 -0.07 20 1 -0.07 -0.01 -0.04 0.04 0.01 0.04 0.03 -0.20 -0.13 21 1 0.18 -0.05 -0.02 -0.16 0.05 0.02 0.06 -0.03 0.01 22 1 -0.11 -0.11 -0.10 0.17 0.13 0.10 -0.07 0.03 -0.09 23 1 0.05 0.03 -0.10 -0.04 -0.02 0.11 0.20 -0.20 -0.10 24 1 -0.12 0.01 -0.02 0.13 0.03 0.01 0.00 0.16 -0.02 25 1 0.13 -0.15 0.19 -0.03 0.18 -0.16 0.05 0.13 -0.14 26 1 0.03 0.04 0.10 -0.02 0.00 -0.08 0.04 -0.07 -0.03 27 1 0.03 -0.06 -0.05 -0.08 -0.15 0.07 -0.06 -0.20 0.04 28 35 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.02 -0.05 -0.04 -0.01 -0.03 -0.02 0.04 0.10 0.15 30 1 -0.08 -0.13 -0.09 0.03 0.02 0.05 -0.10 -0.06 -0.03 31 1 -0.06 -0.05 -0.02 0.02 -0.05 -0.05 -0.07 0.13 0.21 32 1 -0.05 0.00 0.04 0.02 -0.08 -0.07 -0.06 0.25 0.33 33 1 0.11 0.13 -0.09 0.11 0.16 -0.16 -0.04 0.06 -0.12 34 1 -0.05 0.08 0.14 -0.03 0.07 0.17 -0.05 0.09 -0.17 35 1 0.07 -0.19 0.14 0.11 -0.20 0.15 -0.00 0.01 0.01 36 1 0.03 0.19 0.11 -0.13 0.24 0.14 -0.14 0.06 0.04 37 1 -0.31 0.03 -0.04 -0.27 0.03 -0.01 0.07 -0.02 0.01 38 1 -0.01 0.16 0.11 0.17 0.06 0.32 -0.07 -0.05 -0.08 39 1 -0.34 0.02 -0.02 0.05 0.04 -0.12 -0.05 -0.05 0.06 40 1 0.11 -0.05 -0.15 0.13 0.01 -0.06 -0.09 0.00 -0.01 28 29 30 A A A Frequencies -- 775.7473 800.0181 814.5196 Red. masses -- 2.4083 2.3127 1.8182 Frc consts -- 0.8539 0.8721 0.7107 IR Inten -- 2.1882 10.1960 6.8002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.05 -0.03 0.00 -0.00 0.14 0.02 2 6 -0.04 0.00 -0.00 -0.05 -0.03 -0.01 -0.03 0.06 0.03 3 6 -0.04 0.04 -0.00 0.04 0.00 0.06 -0.03 -0.08 0.00 4 6 0.03 0.02 -0.05 0.06 0.07 0.05 -0.02 -0.07 0.00 5 6 0.08 -0.01 0.01 0.11 0.15 -0.00 0.04 -0.00 -0.02 6 6 0.02 -0.03 0.01 0.01 0.02 0.03 0.05 0.01 -0.08 7 6 0.02 -0.01 0.07 -0.06 -0.10 0.02 -0.05 -0.06 0.01 8 6 -0.00 0.05 -0.13 0.00 -0.02 0.04 0.03 -0.03 0.05 9 6 -0.05 -0.03 -0.10 0.00 0.07 0.01 -0.00 0.06 -0.01 10 6 0.09 -0.02 0.14 -0.03 0.08 0.00 -0.03 0.06 0.02 11 6 0.04 -0.10 0.09 -0.02 -0.05 0.01 -0.02 -0.03 0.02 12 1 -0.10 -0.47 -0.13 0.05 -0.01 -0.01 0.01 -0.03 -0.01 13 1 -0.05 0.25 -0.15 -0.01 -0.06 0.01 0.00 -0.00 -0.01 14 6 0.01 -0.01 0.04 -0.04 -0.03 0.03 -0.02 -0.04 0.02 15 1 -0.05 0.01 -0.02 -0.09 0.06 0.17 -0.06 0.04 0.14 16 1 -0.07 -0.01 0.06 0.05 0.07 -0.06 0.05 0.06 -0.06 17 6 -0.05 0.02 -0.03 0.02 -0.01 -0.03 0.03 -0.02 -0.03 18 6 -0.07 0.09 -0.04 0.04 -0.02 -0.03 0.02 0.00 -0.04 19 1 0.09 -0.14 0.09 0.02 -0.07 0.02 0.03 -0.09 0.04 20 1 -0.06 0.33 0.15 0.02 0.04 0.03 -0.02 0.10 0.06 21 1 -0.05 0.00 -0.02 -0.13 0.04 0.01 -0.14 0.03 0.02 22 1 -0.07 -0.06 0.02 0.13 0.12 0.04 0.14 0.09 0.08 23 1 0.12 0.04 0.09 -0.10 0.07 0.03 -0.04 0.07 0.02 24 1 -0.01 -0.15 -0.02 0.05 0.07 -0.01 0.04 0.06 -0.03 25 1 0.02 -0.06 0.20 0.09 0.05 -0.07 0.10 0.02 -0.04 26 1 0.01 0.39 -0.10 0.05 -0.12 0.03 0.07 -0.09 0.04 27 1 0.11 -0.06 0.13 -0.10 -0.10 -0.02 -0.12 0.02 0.01 28 35 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.01 -0.02 -0.02 0.01 -0.06 -0.13 0.01 0.01 0.01 30 1 -0.03 -0.06 -0.08 -0.08 -0.21 -0.16 0.00 -0.00 -0.00 31 1 -0.03 0.01 0.01 -0.10 -0.18 -0.17 -0.00 -0.01 0.00 32 1 -0.01 0.03 0.05 -0.04 0.09 0.20 0.02 0.01 0.02 33 1 -0.00 0.01 -0.04 -0.20 -0.20 0.21 0.18 0.09 -0.09 34 1 0.01 0.03 -0.08 0.05 -0.00 -0.38 -0.15 0.06 0.20 35 1 -0.02 0.03 0.01 -0.19 0.16 -0.11 0.11 -0.11 0.04 36 1 -0.05 0.05 0.01 0.13 -0.23 -0.11 0.01 0.03 0.05 37 1 0.04 -0.01 -0.00 -0.10 0.03 -0.05 0.31 -0.09 0.10 38 1 -0.08 -0.06 -0.05 -0.02 0.05 0.00 -0.16 -0.10 -0.27 39 1 -0.04 -0.02 0.04 -0.05 0.12 -0.10 -0.13 -0.30 0.29 40 1 -0.01 -0.01 -0.00 -0.02 -0.01 0.17 0.06 -0.01 -0.44 31 32 33 A A A Frequencies -- 836.6142 864.5085 870.8370 Red. masses -- 1.5522 2.7077 2.4358 Frc consts -- 0.6401 1.1923 1.0883 IR Inten -- 5.7796 0.2190 2.6693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 -0.04 0.08 -0.11 -0.03 0.05 -0.05 2 6 0.02 -0.01 0.00 0.18 0.04 0.03 0.07 0.04 0.01 3 6 0.01 0.00 0.01 0.03 -0.16 0.08 0.01 -0.09 0.05 4 6 -0.00 0.00 0.00 -0.12 0.01 0.03 -0.05 0.01 0.00 5 6 -0.03 -0.03 -0.02 -0.04 0.03 -0.05 0.03 0.04 -0.02 6 6 -0.02 0.02 0.01 -0.05 0.01 0.02 -0.00 -0.01 0.01 7 6 -0.02 0.00 -0.06 -0.03 -0.02 0.01 0.04 -0.02 0.03 8 6 0.01 0.01 0.10 0.03 -0.01 -0.02 0.01 0.01 -0.07 9 6 -0.03 0.03 0.00 0.05 -0.02 -0.00 -0.05 -0.01 0.00 10 6 -0.01 -0.06 -0.02 0.05 -0.01 -0.02 0.00 -0.03 0.04 11 6 0.04 0.00 0.06 0.07 -0.05 -0.01 -0.09 0.04 0.04 12 1 0.03 -0.23 -0.13 0.10 -0.08 -0.05 -0.31 -0.00 0.12 13 1 -0.19 0.21 -0.03 0.06 -0.02 -0.03 -0.14 0.05 0.04 14 6 0.06 0.03 0.03 -0.02 -0.04 0.08 0.05 0.11 -0.14 15 1 0.04 -0.06 -0.30 0.05 -0.08 0.15 -0.04 0.10 -0.39 16 1 -0.23 -0.10 0.18 0.04 -0.03 0.06 -0.13 -0.01 -0.03 17 6 0.02 0.00 -0.06 -0.12 0.04 -0.01 0.15 -0.05 0.04 18 6 -0.04 -0.00 -0.08 0.02 0.06 -0.02 -0.06 -0.09 0.06 19 1 0.01 -0.30 0.15 0.06 0.05 -0.02 -0.13 -0.05 0.05 20 1 0.04 0.30 0.12 0.15 0.11 -0.06 -0.24 -0.18 0.09 21 1 -0.22 -0.06 0.08 0.06 -0.02 -0.05 -0.02 -0.02 0.09 22 1 0.15 0.09 0.12 -0.23 -0.02 -0.17 0.24 -0.07 0.24 23 1 0.05 -0.04 -0.06 0.07 -0.03 -0.01 0.02 -0.04 0.04 24 1 0.07 0.12 -0.10 0.06 -0.03 0.00 -0.08 -0.04 0.04 25 1 0.01 0.14 -0.24 0.04 -0.03 0.05 0.05 -0.04 0.10 26 1 0.09 -0.32 0.07 0.03 0.07 -0.01 -0.01 0.18 -0.05 27 1 -0.07 -0.00 -0.12 -0.00 -0.06 0.01 0.10 -0.08 0.04 28 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 0.02 0.03 -0.01 0.03 0.01 0.01 0.01 -0.02 30 1 0.01 0.03 0.02 0.02 0.04 0.13 -0.02 -0.06 -0.01 31 1 0.01 0.04 0.04 0.00 -0.09 -0.07 -0.04 -0.07 -0.05 32 1 -0.00 0.01 -0.01 0.03 0.00 0.07 0.00 0.07 0.14 33 1 -0.04 0.00 -0.00 -0.15 0.08 -0.02 -0.07 0.04 -0.02 34 1 0.03 -0.02 -0.00 -0.25 0.10 0.03 -0.19 0.10 -0.03 35 1 -0.03 0.03 -0.02 -0.10 0.00 -0.09 -0.05 0.03 -0.07 36 1 -0.01 -0.05 -0.01 -0.05 -0.43 -0.03 -0.00 -0.25 -0.03 37 1 -0.04 0.02 -0.01 -0.03 0.12 -0.00 0.04 0.08 -0.01 38 1 0.05 0.02 0.06 0.27 0.24 0.12 0.08 0.11 -0.01 39 1 0.03 0.05 -0.06 -0.09 0.12 -0.14 -0.06 0.05 -0.05 40 1 -0.00 0.01 0.06 -0.19 0.16 -0.17 -0.11 0.09 -0.10 34 35 36 A A A Frequencies -- 889.8842 906.2597 918.8690 Red. masses -- 1.6089 1.4919 2.1491 Frc consts -- 0.7507 0.7219 1.0691 IR Inten -- 16.4988 7.7929 5.4382 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.01 -0.06 -0.07 0.02 -0.05 0.06 2 6 -0.00 0.01 0.00 -0.08 0.03 0.05 -0.01 0.06 -0.05 3 6 -0.02 -0.01 -0.03 0.01 0.02 0.08 0.02 -0.01 -0.05 4 6 0.00 0.00 0.01 0.03 -0.08 -0.06 -0.07 -0.08 0.07 5 6 0.02 0.07 0.07 -0.01 -0.00 -0.04 -0.02 0.11 -0.02 6 6 -0.01 -0.02 -0.01 0.01 0.03 0.05 0.02 -0.05 0.02 7 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.00 0.08 0.01 0.00 8 6 0.00 0.06 0.03 0.00 -0.00 0.00 -0.06 0.07 -0.01 9 6 0.02 -0.04 -0.01 0.01 0.00 -0.01 -0.07 -0.03 0.05 10 6 -0.02 -0.01 0.04 -0.01 0.01 0.02 0.02 0.01 -0.06 11 6 0.01 -0.02 -0.06 -0.01 0.01 -0.02 0.08 -0.06 0.03 12 1 -0.04 0.16 0.13 -0.02 0.09 0.05 0.07 -0.25 -0.12 13 1 0.07 -0.21 0.07 0.04 -0.07 0.02 -0.07 0.12 -0.06 14 6 0.05 0.07 -0.01 0.00 -0.00 -0.00 -0.02 0.02 0.03 15 1 0.03 -0.02 -0.30 0.00 -0.00 -0.00 -0.05 0.03 -0.03 16 1 0.04 -0.26 0.19 0.06 -0.05 0.01 -0.12 0.06 0.03 17 6 -0.05 0.06 0.07 -0.01 0.00 0.02 -0.00 0.05 -0.05 18 6 -0.04 -0.04 -0.02 -0.01 0.01 -0.02 0.03 -0.07 0.04 19 1 0.14 -0.16 0.03 0.06 -0.04 0.01 -0.09 0.07 -0.04 20 1 0.02 0.13 0.08 -0.01 0.07 0.04 0.09 -0.21 -0.11 21 1 0.30 -0.21 0.10 0.06 -0.05 0.02 -0.03 0.10 -0.07 22 1 -0.29 -0.12 -0.22 -0.05 -0.03 -0.04 0.04 0.15 -0.08 23 1 -0.17 -0.06 0.11 -0.01 -0.03 0.05 0.01 0.08 -0.11 24 1 0.20 -0.06 -0.06 0.07 -0.03 -0.01 -0.16 0.02 0.03 25 1 -0.02 0.12 -0.15 0.01 0.00 -0.01 -0.10 0.08 -0.08 26 1 0.07 -0.14 0.00 0.02 -0.00 0.00 -0.09 -0.07 -0.02 27 1 0.01 -0.10 -0.07 -0.01 -0.01 -0.00 0.14 -0.14 -0.08 28 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 -0.01 -0.03 -0.07 -0.00 0.03 0.01 0.00 0.04 -0.06 30 1 -0.01 -0.05 -0.03 0.01 0.00 0.12 -0.01 -0.07 0.14 31 1 -0.04 -0.09 -0.10 -0.00 -0.12 -0.09 -0.07 -0.27 -0.23 32 1 0.00 -0.00 0.05 0.04 0.02 0.12 0.05 0.10 0.31 33 1 0.08 -0.05 0.05 0.17 0.18 -0.21 0.12 0.09 -0.03 34 1 -0.05 0.03 -0.02 -0.04 0.03 0.25 -0.16 0.02 0.28 35 1 0.04 -0.10 0.06 0.15 0.32 -0.20 0.15 -0.07 0.02 36 1 -0.03 0.11 0.05 0.03 -0.27 -0.08 0.15 0.16 -0.02 37 1 0.05 -0.06 0.06 0.29 0.20 -0.14 0.06 0.03 -0.03 38 1 -0.02 -0.03 -0.03 -0.22 -0.27 -0.13 -0.04 0.05 -0.12 39 1 0.03 -0.10 0.09 0.14 0.16 -0.20 0.12 -0.06 0.06 40 1 -0.01 0.01 -0.12 0.04 -0.00 0.25 -0.03 -0.02 0.09 37 38 39 A A A Frequencies -- 929.1340 947.3503 957.0353 Red. masses -- 1.7464 2.0098 2.0926 Frc consts -- 0.8883 1.0627 1.1293 IR Inten -- 5.0163 12.1181 0.8219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.05 -0.02 -0.02 -0.05 0.04 0.06 -0.09 2 6 0.03 0.00 0.04 0.06 0.03 0.04 -0.03 -0.04 0.08 3 6 -0.04 -0.01 0.02 -0.07 0.00 -0.04 -0.03 0.01 0.00 4 6 0.01 0.01 -0.06 -0.01 -0.03 -0.03 0.10 0.01 0.01 5 6 0.05 -0.04 0.05 0.07 0.03 0.11 -0.08 0.08 0.06 6 6 -0.02 -0.01 0.02 -0.06 -0.02 0.02 -0.05 0.04 0.01 7 6 0.03 0.02 -0.06 0.02 0.07 -0.01 -0.07 -0.04 0.01 8 6 0.01 0.07 0.10 -0.01 -0.03 -0.02 0.07 -0.01 -0.02 9 6 -0.06 -0.06 -0.07 0.03 -0.01 0.03 0.03 -0.00 -0.02 10 6 0.01 0.03 0.04 -0.06 -0.04 -0.02 0.01 -0.08 -0.04 11 6 0.02 -0.01 0.04 -0.03 0.08 0.00 0.04 -0.00 0.05 12 1 -0.08 -0.17 -0.04 0.06 0.12 -0.02 0.02 -0.19 -0.09 13 1 0.12 0.16 -0.13 -0.16 0.02 0.08 -0.15 0.16 -0.01 14 6 -0.04 -0.02 -0.05 0.05 -0.05 0.03 0.03 0.04 -0.02 15 1 -0.06 0.08 0.19 0.18 -0.16 0.04 0.12 -0.08 -0.11 16 1 0.08 0.15 -0.18 -0.05 0.02 0.01 -0.21 0.09 0.01 17 6 0.01 0.02 0.03 -0.02 -0.06 -0.04 -0.05 -0.01 -0.02 18 6 0.00 -0.02 0.05 0.03 0.08 -0.03 0.03 -0.01 0.08 19 1 0.12 0.17 -0.14 -0.04 0.04 0.03 -0.13 0.21 -0.06 20 1 -0.12 -0.21 -0.03 0.14 0.12 -0.06 0.04 -0.25 -0.13 21 1 0.16 0.16 -0.13 -0.21 0.02 -0.01 -0.07 0.10 -0.08 22 1 -0.07 -0.07 -0.04 0.09 -0.04 0.16 -0.03 -0.04 0.06 23 1 -0.01 0.24 -0.11 -0.13 -0.06 0.01 -0.08 0.01 -0.07 24 1 -0.04 0.04 -0.15 -0.07 0.01 0.06 -0.11 0.13 -0.07 25 1 -0.10 0.18 -0.26 -0.11 -0.09 0.08 0.15 -0.02 0.06 26 1 0.18 -0.27 0.06 -0.13 0.03 -0.00 0.13 0.14 -0.02 27 1 0.04 -0.15 -0.22 0.06 -0.03 -0.08 -0.07 0.01 0.07 28 35 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.02 -0.03 -0.00 0.06 -0.04 -0.07 -0.05 -0.01 -0.05 30 1 -0.04 -0.06 -0.15 -0.13 -0.27 -0.29 0.09 0.13 0.22 31 1 -0.01 0.12 0.11 -0.15 0.01 0.05 0.06 -0.16 -0.19 32 1 -0.05 0.01 -0.06 -0.09 0.20 0.25 0.06 -0.13 -0.08 33 1 0.05 0.01 -0.05 0.23 0.00 -0.03 0.14 -0.15 0.11 34 1 -0.02 0.04 -0.03 -0.10 0.05 0.10 0.17 -0.05 -0.09 35 1 0.01 0.02 -0.01 0.14 -0.08 0.05 0.03 -0.01 0.03 36 1 -0.17 -0.07 0.04 -0.24 0.11 0.10 -0.09 0.03 0.04 37 1 0.06 0.04 -0.00 0.12 0.04 0.02 0.13 -0.11 0.11 38 1 0.01 -0.06 0.04 0.02 -0.10 0.05 -0.11 -0.27 0.05 39 1 0.00 0.06 -0.07 0.13 0.04 -0.08 0.08 -0.06 -0.00 40 1 -0.08 0.06 -0.02 -0.17 0.09 0.03 0.04 0.04 -0.16 40 41 42 A A A Frequencies -- 964.1639 987.1980 1003.2554 Red. masses -- 2.3326 2.2564 1.7299 Frc consts -- 1.2776 1.2956 1.0259 IR Inten -- 3.3028 2.7743 17.8062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.06 0.05 0.04 0.03 -0.01 0.08 -0.04 2 6 -0.03 -0.01 0.05 -0.08 0.01 -0.05 0.03 -0.08 0.03 3 6 -0.02 -0.03 0.06 0.06 -0.04 0.05 -0.05 0.07 0.00 4 6 0.08 0.04 -0.06 0.00 0.05 -0.01 0.09 -0.05 0.04 5 6 0.02 -0.04 0.00 -0.01 -0.02 -0.06 -0.02 -0.01 -0.09 6 6 0.02 -0.03 0.02 0.04 -0.03 0.00 -0.04 -0.02 0.01 7 6 0.10 0.01 0.03 0.03 -0.04 0.02 0.05 0.01 0.01 8 6 -0.05 0.03 -0.06 -0.05 0.11 -0.01 -0.02 0.01 0.01 9 6 -0.10 -0.00 0.10 -0.02 -0.08 0.02 -0.01 -0.02 0.01 10 6 -0.10 0.03 -0.01 -0.10 -0.04 0.03 0.02 0.01 0.00 11 6 0.07 -0.02 -0.05 -0.06 0.09 0.05 -0.03 0.02 -0.01 12 1 0.29 0.08 -0.09 -0.09 0.02 0.01 0.01 0.08 0.02 13 1 0.06 -0.08 -0.00 -0.17 0.13 0.05 0.04 -0.04 0.01 14 6 0.00 0.03 0.08 0.10 -0.05 -0.03 -0.03 -0.02 -0.00 15 1 -0.05 0.02 -0.10 0.32 -0.23 0.03 -0.06 0.04 0.09 16 1 -0.04 -0.10 0.16 0.00 0.01 -0.05 0.07 0.02 -0.05 17 6 0.01 0.07 -0.07 -0.07 -0.04 0.00 0.03 -0.01 0.01 18 6 0.02 -0.10 -0.00 0.08 0.06 -0.01 -0.02 0.02 -0.03 19 1 -0.14 -0.12 0.07 0.20 0.15 -0.12 0.08 -0.06 0.01 20 1 0.14 -0.07 -0.05 0.25 0.03 -0.14 -0.05 0.11 0.06 21 1 -0.05 -0.04 0.03 -0.02 0.06 -0.09 0.02 -0.00 0.01 22 1 0.09 0.31 -0.19 -0.11 -0.23 0.13 0.03 -0.03 0.03 23 1 -0.16 -0.03 0.04 -0.08 -0.01 0.00 0.13 -0.05 0.01 24 1 -0.20 -0.03 0.15 -0.02 -0.05 0.01 0.06 -0.10 0.04 25 1 -0.03 -0.01 0.06 -0.09 0.13 -0.12 -0.11 -0.00 -0.02 26 1 -0.18 0.06 -0.04 -0.03 -0.08 -0.02 -0.04 -0.05 0.01 27 1 0.22 -0.17 -0.02 0.14 -0.22 -0.04 0.11 -0.23 -0.18 28 35 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 0.00 -0.04 0.03 0.01 0.03 0.02 0.01 0.09 -0.01 30 1 -0.00 0.02 -0.11 0.01 0.01 0.04 -0.01 -0.05 0.18 31 1 0.05 0.19 0.16 0.00 -0.02 -0.01 -0.07 -0.27 -0.21 32 1 -0.04 -0.06 -0.20 0.02 0.01 0.04 0.07 0.13 0.35 33 1 0.01 -0.05 -0.01 -0.21 0.02 -0.00 -0.03 0.01 -0.01 34 1 0.12 -0.00 -0.15 -0.01 0.03 -0.16 0.28 -0.17 0.09 35 1 -0.07 0.08 -0.05 -0.12 0.05 -0.05 -0.18 -0.01 0.07 36 1 -0.12 -0.19 0.01 0.23 -0.13 -0.09 -0.00 0.08 -0.01 37 1 0.07 0.02 0.01 -0.01 -0.04 -0.01 -0.15 -0.15 0.11 38 1 -0.08 -0.12 0.00 -0.09 0.07 -0.14 0.07 -0.17 0.28 39 1 -0.12 0.03 -0.04 -0.02 -0.12 0.13 -0.16 -0.01 0.01 40 1 -0.02 0.06 -0.16 0.16 -0.06 -0.10 -0.09 0.08 -0.22 43 44 45 A A A Frequencies -- 1029.5937 1057.2044 1067.4206 Red. masses -- 1.9004 1.9109 1.9384 Frc consts -- 1.1870 1.2584 1.3012 IR Inten -- 10.7393 5.6749 1.9371 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.06 0.02 0.03 0.05 0.02 -0.03 2 6 -0.03 0.05 0.01 0.03 -0.04 0.00 -0.04 -0.02 0.01 3 6 0.00 -0.05 -0.00 -0.03 0.05 0.02 0.06 -0.01 0.00 4 6 0.02 0.05 0.00 0.02 -0.05 -0.02 -0.03 0.03 -0.01 5 6 -0.02 0.05 0.05 0.04 0.02 0.01 -0.03 -0.04 -0.03 6 6 0.02 -0.02 0.04 0.08 -0.03 -0.03 -0.05 -0.01 0.03 7 6 0.08 0.02 0.03 0.03 -0.01 0.00 -0.02 0.04 0.02 8 6 -0.10 -0.01 0.02 -0.05 -0.01 0.00 0.00 -0.04 -0.02 9 6 0.05 -0.00 -0.01 0.05 0.02 0.02 0.16 -0.00 -0.00 10 6 0.13 -0.01 -0.07 0.01 0.12 -0.06 -0.08 0.08 -0.04 11 6 -0.04 -0.00 -0.02 -0.06 -0.09 0.05 0.05 -0.07 0.03 12 1 -0.04 0.07 0.04 -0.13 -0.16 0.03 0.24 -0.14 -0.14 13 1 -0.04 -0.09 0.05 -0.16 -0.02 0.03 -0.06 0.05 -0.03 14 6 -0.04 -0.01 0.02 0.06 0.04 -0.04 -0.01 0.06 -0.03 15 1 -0.11 0.06 0.06 -0.05 0.07 -0.20 -0.21 0.19 -0.15 16 1 -0.02 0.04 -0.02 -0.04 -0.09 0.06 -0.16 0.08 -0.00 17 6 0.05 -0.05 0.00 -0.06 -0.04 0.02 -0.01 0.00 0.02 18 6 -0.04 0.08 -0.03 0.05 0.01 0.01 -0.05 0.01 0.05 19 1 -0.02 -0.03 0.05 -0.02 0.06 -0.01 -0.07 0.05 0.03 20 1 -0.04 0.17 0.05 0.29 0.00 -0.14 -0.06 -0.04 0.02 21 1 -0.09 -0.03 0.05 -0.03 -0.15 0.08 0.03 0.03 -0.01 22 1 0.10 -0.07 0.14 -0.11 -0.23 0.14 -0.08 -0.20 0.14 23 1 0.11 -0.03 -0.05 -0.09 0.27 -0.14 -0.08 0.09 -0.05 24 1 0.05 -0.04 0.02 -0.02 0.08 -0.01 0.26 -0.05 0.00 25 1 -0.27 -0.05 -0.02 -0.04 0.00 -0.01 -0.18 -0.13 0.07 26 1 -0.13 -0.12 0.02 -0.17 -0.09 0.01 -0.08 0.01 -0.00 27 1 0.12 -0.34 -0.31 -0.01 0.10 0.07 -0.02 -0.26 -0.29 28 35 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 -0.08 -0.03 -0.01 -0.03 -0.02 0.01 0.06 -0.00 0.02 30 1 0.13 0.24 0.20 0.06 0.11 0.06 -0.09 -0.15 -0.22 31 1 0.14 0.02 -0.05 0.07 0.04 0.00 -0.08 0.10 0.14 32 1 0.04 -0.23 -0.29 0.02 -0.11 -0.15 -0.07 0.14 0.10 33 1 0.05 -0.12 0.11 0.13 0.03 -0.07 -0.15 0.08 -0.05 34 1 -0.08 0.08 -0.18 0.05 -0.04 0.14 0.01 -0.00 -0.01 35 1 0.05 -0.05 0.00 0.05 0.10 -0.03 0.01 0.02 -0.03 36 1 -0.04 -0.03 0.03 -0.13 -0.04 0.01 0.20 0.01 -0.05 37 1 0.14 0.01 0.01 -0.11 0.12 -0.10 0.02 -0.12 0.07 38 1 -0.10 -0.01 -0.15 0.08 -0.04 0.17 -0.06 -0.06 -0.02 39 1 0.15 -0.06 0.02 -0.38 0.18 -0.10 0.13 -0.11 0.06 40 1 -0.03 0.04 -0.01 -0.07 0.01 -0.01 0.09 -0.01 -0.05 46 47 48 A A A Frequencies -- 1074.1095 1087.5360 1094.9196 Red. masses -- 1.7393 1.4546 1.7506 Frc consts -- 1.1823 1.0137 1.2365 IR Inten -- 3.3796 2.7758 0.8527 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 -0.00 -0.02 -0.03 -0.04 0.04 -0.02 2 6 0.02 0.04 -0.08 -0.00 0.06 0.01 -0.01 -0.09 0.06 3 6 -0.07 -0.01 0.06 -0.05 -0.05 -0.01 0.10 0.05 -0.04 4 6 0.04 -0.02 -0.05 0.06 0.02 0.03 -0.09 0.01 0.01 5 6 0.03 -0.02 0.06 -0.04 -0.00 -0.05 0.02 0.04 0.03 6 6 0.05 -0.04 -0.03 0.01 -0.01 0.05 0.03 -0.01 -0.02 7 6 0.01 -0.00 -0.01 0.01 -0.04 -0.03 0.01 -0.05 -0.01 8 6 -0.03 0.00 0.01 -0.01 0.04 0.00 -0.01 0.06 0.00 9 6 0.08 -0.02 -0.04 -0.00 -0.05 0.05 0.00 -0.08 0.02 10 6 -0.05 -0.05 0.02 -0.02 0.02 -0.04 -0.00 -0.03 -0.01 11 6 0.06 0.02 -0.03 0.02 -0.01 0.01 0.03 0.03 -0.03 12 1 0.28 0.07 -0.12 0.12 -0.04 -0.08 0.16 0.08 -0.07 13 1 -0.10 -0.01 0.04 0.05 0.05 -0.05 -0.06 -0.03 0.04 14 6 -0.03 0.02 0.03 -0.04 0.01 -0.03 -0.04 -0.00 0.02 15 1 0.01 -0.02 0.01 -0.20 0.17 -0.01 -0.03 0.01 0.06 16 1 -0.24 0.18 -0.02 -0.04 0.08 -0.07 -0.16 0.16 -0.04 17 6 0.02 0.00 -0.02 0.01 -0.03 0.05 0.04 -0.01 -0.01 18 6 -0.05 0.02 0.04 -0.00 0.02 -0.03 -0.04 0.03 -0.00 19 1 0.01 0.07 -0.02 0.14 -0.05 -0.02 0.10 -0.00 -0.02 20 1 -0.25 -0.06 0.09 0.09 0.11 -0.01 -0.11 0.06 0.05 21 1 -0.03 0.20 -0.13 0.05 -0.06 0.05 -0.01 0.14 -0.08 22 1 0.06 -0.03 0.08 -0.05 -0.22 0.14 0.06 -0.08 0.12 23 1 -0.22 -0.13 0.12 0.09 0.03 -0.08 -0.08 -0.12 0.06 24 1 0.21 -0.04 -0.06 0.10 -0.08 0.04 0.14 -0.15 0.03 25 1 -0.10 0.00 -0.03 0.11 0.09 -0.04 0.06 0.10 -0.06 26 1 -0.08 -0.08 0.01 -0.15 -0.09 0.00 -0.04 -0.07 -0.00 27 1 -0.02 0.12 0.08 0.14 0.35 0.52 0.11 0.14 0.30 28 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.03 0.02 -0.03 0.02 0.01 0.01 -0.01 -0.02 -0.00 30 1 0.05 0.06 0.16 -0.04 -0.05 -0.06 0.02 0.05 -0.02 31 1 0.02 -0.15 -0.16 -0.03 0.01 0.03 0.03 0.06 0.04 32 1 0.07 -0.05 0.05 -0.02 0.06 0.06 -0.01 -0.06 -0.10 33 1 0.02 0.06 -0.11 0.04 -0.11 0.11 -0.00 0.05 -0.01 34 1 0.12 -0.05 0.07 0.12 -0.05 -0.09 -0.21 0.10 0.03 35 1 -0.22 0.05 -0.01 -0.08 -0.13 0.06 0.33 0.12 -0.08 36 1 -0.20 -0.20 0.02 -0.15 0.01 0.07 0.27 0.13 -0.07 37 1 -0.11 0.16 -0.16 0.12 -0.00 0.05 -0.02 -0.08 0.05 38 1 0.08 0.22 -0.04 -0.05 0.06 -0.15 -0.03 -0.28 0.21 39 1 -0.17 0.02 0.04 0.21 -0.04 0.00 -0.27 0.13 -0.10 40 1 0.07 -0.06 -0.02 -0.12 0.06 0.03 -0.06 0.03 -0.07 49 50 51 A A A Frequencies -- 1098.5195 1114.7042 1120.7225 Red. masses -- 2.0601 2.2428 1.7253 Frc consts -- 1.4647 1.6419 1.2768 IR Inten -- 0.9834 6.9552 5.9925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.04 0.00 -0.01 0.02 0.05 -0.02 2 6 -0.01 0.01 0.03 0.00 -0.00 0.03 -0.05 -0.03 -0.00 3 6 -0.00 -0.01 -0.01 0.00 -0.00 -0.02 0.06 0.00 0.03 4 6 0.02 0.02 0.02 0.00 0.00 0.03 -0.03 0.05 -0.06 5 6 -0.03 0.00 -0.02 -0.04 0.03 -0.04 -0.02 -0.06 0.12 6 6 0.03 -0.02 0.02 0.06 -0.00 -0.00 -0.01 -0.07 0.03 7 6 0.03 -0.01 -0.01 0.07 0.01 0.03 0.05 0.02 -0.04 8 6 -0.04 -0.03 -0.00 -0.09 -0.08 -0.01 -0.05 -0.04 0.02 9 6 0.08 0.02 -0.01 -0.04 0.18 -0.04 0.03 0.06 -0.04 10 6 0.01 0.04 -0.05 -0.03 -0.07 0.04 0.03 -0.04 0.01 11 6 -0.09 0.01 0.08 0.08 0.00 0.02 0.02 0.01 0.00 12 1 -0.10 -0.06 0.02 -0.04 -0.12 -0.02 -0.15 -0.05 0.06 13 1 -0.23 0.04 0.09 -0.02 0.09 -0.02 0.21 0.06 -0.09 14 6 0.11 -0.10 0.00 -0.03 0.04 -0.05 -0.02 0.01 -0.01 15 1 0.25 -0.18 0.10 0.17 -0.11 0.03 -0.04 0.03 0.01 16 1 0.21 -0.12 -0.01 -0.20 0.19 -0.11 0.15 -0.10 0.02 17 6 0.00 0.14 -0.06 -0.05 -0.03 0.08 -0.01 -0.01 0.01 18 6 -0.10 -0.07 0.03 0.09 -0.05 -0.05 0.02 0.01 -0.00 19 1 -0.06 -0.07 0.02 0.43 0.01 -0.20 -0.16 0.00 0.06 20 1 -0.26 -0.07 0.12 -0.21 -0.06 0.12 0.03 0.00 -0.02 21 1 0.16 0.33 -0.26 0.14 0.04 -0.05 -0.04 -0.19 0.14 22 1 -0.05 0.17 -0.21 -0.14 -0.04 -0.09 0.01 0.11 -0.09 23 1 0.09 0.05 -0.08 0.05 -0.30 0.18 -0.01 0.15 -0.11 24 1 0.31 -0.04 -0.04 0.14 0.15 -0.07 -0.15 0.24 -0.12 25 1 -0.04 -0.03 0.00 0.03 -0.07 0.05 -0.09 -0.04 -0.01 26 1 -0.21 -0.10 0.01 -0.30 -0.08 0.02 -0.24 -0.14 0.03 27 1 0.06 0.16 0.20 -0.04 -0.02 -0.13 0.08 0.31 0.29 28 35 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.01 0.00 0.00 0.02 -0.01 0.01 0.01 0.03 -0.05 30 1 -0.01 -0.00 -0.04 -0.03 -0.04 -0.10 -0.02 -0.09 0.09 31 1 -0.01 0.02 0.02 -0.02 0.07 0.08 -0.07 -0.16 -0.13 32 1 -0.01 0.02 0.01 -0.04 0.03 -0.03 0.04 0.06 0.20 33 1 0.02 -0.07 0.07 0.08 -0.08 0.09 -0.21 0.12 -0.12 34 1 0.03 -0.01 -0.06 -0.00 -0.00 -0.02 0.00 0.03 -0.03 35 1 0.03 -0.04 0.02 0.10 -0.02 0.00 -0.05 0.07 -0.04 36 1 -0.03 0.03 0.02 -0.02 0.05 0.02 0.17 -0.07 -0.06 37 1 0.06 -0.02 0.04 0.04 0.02 0.01 -0.04 -0.15 0.08 38 1 -0.04 -0.04 -0.03 -0.02 -0.05 0.00 -0.05 -0.06 0.01 39 1 0.03 0.02 -0.03 -0.07 0.07 -0.06 0.04 -0.07 0.06 40 1 -0.11 0.06 -0.01 -0.11 0.05 0.00 -0.05 0.05 -0.15 52 53 54 A A A Frequencies -- 1144.2160 1166.7405 1175.8508 Red. masses -- 1.7094 2.0833 1.7024 Frc consts -- 1.3186 1.6709 1.3868 IR Inten -- 1.4634 10.6925 9.5190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.06 -0.06 -0.04 -0.02 -0.06 0.02 -0.04 2 6 0.01 0.00 0.05 0.03 0.00 0.03 -0.03 -0.04 0.07 3 6 0.01 0.01 -0.03 -0.01 0.02 -0.03 0.06 -0.00 -0.04 4 6 -0.01 0.00 0.01 -0.01 -0.02 0.01 -0.07 0.07 0.01 5 6 0.07 -0.05 -0.05 0.16 -0.02 -0.01 -0.05 -0.07 0.08 6 6 0.06 -0.00 0.05 0.05 0.03 0.00 0.12 0.02 -0.04 7 6 0.01 0.01 -0.03 -0.03 0.02 0.03 0.00 -0.01 0.02 8 6 -0.02 0.00 0.03 0.02 -0.01 -0.05 -0.01 0.02 -0.01 9 6 -0.02 0.01 -0.06 0.04 0.00 0.07 -0.02 -0.01 0.01 10 6 0.01 0.07 0.06 -0.12 -0.08 -0.02 0.02 -0.00 -0.01 11 6 -0.02 -0.05 -0.05 0.03 0.06 0.06 -0.02 0.01 0.01 12 1 0.05 0.08 0.03 0.04 -0.08 -0.07 0.11 0.03 -0.05 13 1 -0.17 -0.19 0.11 0.18 0.26 -0.13 -0.03 -0.00 0.02 14 6 0.03 0.05 0.04 -0.02 -0.04 -0.05 0.01 -0.02 -0.00 15 1 0.11 -0.09 -0.12 -0.11 0.09 0.10 -0.09 0.07 0.00 16 1 -0.20 0.03 0.11 0.18 -0.01 -0.11 0.03 -0.00 -0.01 17 6 -0.03 -0.04 -0.04 0.02 0.04 0.04 0.00 0.01 -0.00 18 6 0.04 0.02 0.04 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 19 1 0.01 0.14 -0.05 -0.07 -0.13 0.07 0.01 -0.03 0.00 20 1 -0.05 -0.12 -0.02 0.08 0.09 -0.00 0.10 0.03 -0.04 21 1 -0.12 0.06 -0.06 0.13 -0.06 0.06 0.03 0.02 -0.01 22 1 0.05 0.03 0.04 -0.07 -0.05 -0.03 -0.02 -0.09 0.05 23 1 -0.15 -0.03 0.17 -0.22 0.13 -0.13 0.05 -0.04 0.01 24 1 -0.04 -0.06 -0.00 0.06 0.17 -0.08 -0.01 -0.05 0.05 25 1 -0.10 0.00 -0.03 0.14 -0.00 0.04 0.05 0.04 -0.01 26 1 0.13 -0.00 0.01 -0.17 0.04 -0.03 0.13 0.07 -0.02 27 1 -0.05 0.14 0.03 -0.07 -0.13 -0.17 -0.18 -0.03 -0.22 28 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 -0.02 0.01 0.01 -0.08 0.02 0.00 0.02 0.03 -0.03 30 1 0.04 0.08 0.10 0.09 0.19 0.25 -0.04 -0.11 0.04 31 1 0.06 -0.04 -0.06 0.14 -0.09 -0.15 -0.09 -0.14 -0.10 32 1 0.04 -0.06 -0.03 0.09 -0.18 -0.11 0.04 0.07 0.16 33 1 -0.23 0.12 -0.08 -0.13 0.11 -0.08 -0.09 -0.04 0.08 34 1 0.07 -0.05 0.02 -0.07 0.03 0.01 0.33 -0.18 0.10 35 1 -0.17 -0.12 0.08 -0.08 -0.07 0.05 0.20 -0.01 -0.03 36 1 0.13 0.12 -0.03 0.10 0.12 -0.03 -0.40 -0.09 0.13 37 1 0.05 -0.25 0.23 0.02 -0.12 0.12 0.07 -0.06 0.07 38 1 -0.02 0.07 -0.13 0.02 0.06 -0.06 -0.04 0.29 -0.33 39 1 0.35 -0.08 -0.00 0.18 -0.01 -0.03 -0.11 0.11 -0.11 40 1 -0.32 0.14 0.05 -0.18 0.06 0.09 0.16 -0.08 0.10 55 56 57 A A A Frequencies -- 1178.3382 1202.5098 1215.7663 Red. masses -- 1.9175 1.8165 1.5306 Frc consts -- 1.5686 1.5476 1.3329 IR Inten -- 0.9990 5.3587 4.0476 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.05 0.02 -0.03 0.02 0.00 -0.03 2 6 -0.01 -0.03 -0.04 0.02 -0.05 0.00 0.01 -0.00 0.02 3 6 0.03 0.03 0.06 0.01 0.06 0.04 0.01 0.01 -0.04 4 6 -0.01 -0.03 -0.08 -0.01 -0.08 -0.02 -0.02 0.01 0.03 5 6 0.02 0.02 0.12 -0.06 0.14 -0.02 0.08 -0.07 -0.00 6 6 -0.06 0.01 0.01 0.04 0.08 -0.03 -0.12 0.08 -0.03 7 6 -0.01 0.04 0.00 0.02 -0.07 0.03 0.01 -0.02 0.02 8 6 0.04 -0.02 -0.01 -0.04 0.02 0.00 0.00 -0.02 0.01 9 6 -0.10 0.03 0.08 0.05 -0.03 -0.02 -0.01 0.01 0.00 10 6 0.08 0.05 -0.08 0.01 -0.05 0.01 0.00 0.04 0.01 11 6 -0.03 -0.02 0.01 0.01 0.02 -0.00 0.00 -0.03 -0.02 12 1 0.06 -0.01 -0.04 -0.13 -0.02 0.05 -0.10 -0.02 0.05 13 1 -0.29 -0.07 0.12 0.13 0.04 -0.05 -0.03 -0.07 0.02 14 6 0.01 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.03 0.01 15 1 0.01 -0.01 0.04 0.06 -0.05 0.04 0.11 -0.08 -0.03 16 1 -0.13 0.13 -0.08 0.07 -0.04 0.01 -0.09 0.03 0.03 17 6 0.01 0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.02 -0.00 18 6 -0.01 -0.05 -0.06 -0.01 0.04 0.01 0.01 0.01 0.00 19 1 0.35 -0.12 -0.12 -0.14 0.04 0.06 0.09 0.04 -0.05 20 1 0.05 0.08 0.02 -0.07 0.00 0.02 -0.13 -0.03 0.06 21 1 0.14 0.19 -0.14 -0.05 -0.09 0.07 -0.03 0.02 -0.02 22 1 -0.08 -0.15 0.06 0.06 0.11 -0.06 0.03 0.09 -0.05 23 1 0.03 -0.05 0.01 -0.08 0.05 -0.04 -0.10 0.14 -0.04 24 1 0.06 -0.08 0.11 0.02 0.05 -0.07 0.04 0.05 -0.05 25 1 0.28 0.03 0.02 0.00 0.03 -0.02 0.10 0.00 0.00 26 1 -0.08 0.05 0.00 -0.11 -0.10 0.00 -0.31 -0.14 0.04 27 1 -0.02 0.02 -0.03 0.18 -0.17 0.12 0.41 -0.24 0.26 28 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.01 -0.03 -0.02 0.03 -0.06 0.02 -0.02 0.03 -0.01 30 1 0.04 0.05 0.01 -0.03 -0.04 -0.23 0.02 0.04 0.11 31 1 0.03 0.03 0.01 -0.00 0.18 0.19 0.02 -0.08 -0.09 32 1 -0.01 -0.03 -0.03 -0.10 0.03 -0.13 0.05 -0.03 0.03 33 1 -0.09 0.18 -0.22 0.03 0.12 -0.14 -0.08 0.01 0.03 34 1 0.07 -0.04 0.15 0.21 -0.17 0.29 -0.02 0.00 -0.02 35 1 -0.22 0.09 -0.01 -0.20 0.06 0.02 0.12 -0.03 0.00 36 1 0.07 -0.12 -0.05 -0.08 -0.08 0.00 -0.21 0.02 0.06 37 1 -0.11 -0.17 0.08 -0.10 -0.22 0.14 0.05 0.01 0.01 38 1 0.04 0.10 -0.01 0.08 0.32 -0.18 0.02 0.12 -0.09 39 1 0.26 -0.17 0.14 0.22 -0.10 0.06 -0.04 0.03 -0.04 40 1 0.02 0.01 -0.06 0.05 -0.02 0.05 0.44 -0.20 0.15 58 59 60 A A A Frequencies -- 1246.4600 1252.2264 1274.8652 Red. masses -- 1.5006 1.2773 1.3151 Frc consts -- 1.3736 1.1801 1.2594 IR Inten -- 2.2356 2.8364 0.2950 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.04 0.05 0.00 2 6 -0.02 0.00 -0.00 0.00 0.02 0.00 -0.01 -0.09 -0.06 3 6 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.04 0.03 4 6 0.01 0.02 -0.00 0.01 0.00 -0.00 -0.02 0.01 0.02 5 6 -0.02 -0.01 0.00 -0.04 -0.01 -0.01 0.04 -0.03 -0.03 6 6 0.04 -0.06 0.02 0.02 0.01 -0.01 0.01 -0.01 0.03 7 6 -0.04 0.04 0.01 0.00 0.03 0.05 -0.00 0.01 -0.01 8 6 0.05 0.03 -0.02 -0.00 -0.01 -0.02 0.01 0.00 -0.00 9 6 0.01 -0.07 0.07 -0.02 -0.03 -0.03 -0.00 -0.00 -0.01 10 6 -0.02 0.03 -0.05 0.03 -0.02 0.04 -0.04 0.00 -0.00 11 6 0.04 -0.05 -0.02 -0.02 0.00 -0.04 -0.00 -0.00 0.00 12 1 -0.32 -0.12 0.13 -0.02 0.09 0.04 0.00 0.00 0.00 13 1 0.01 -0.03 -0.03 0.16 -0.06 -0.04 0.09 0.03 -0.04 14 6 -0.04 0.04 -0.02 0.02 0.01 0.06 0.01 0.01 0.01 15 1 0.36 -0.29 0.06 -0.11 0.08 -0.06 -0.06 0.05 -0.05 16 1 -0.13 0.10 -0.03 0.03 -0.10 0.12 0.06 -0.08 0.05 17 6 0.02 -0.05 0.03 -0.00 -0.01 -0.06 -0.01 -0.01 -0.02 18 6 0.00 0.06 -0.02 -0.02 0.00 0.04 0.01 0.01 0.02 19 1 0.05 0.01 0.01 0.08 0.09 -0.07 0.07 0.06 -0.04 20 1 -0.28 0.05 0.14 0.06 -0.05 -0.05 -0.06 -0.05 0.02 21 1 -0.03 -0.10 0.09 -0.10 0.12 -0.10 -0.06 -0.00 -0.01 22 1 0.10 0.34 -0.23 0.04 -0.13 0.16 0.01 0.00 0.01 23 1 -0.08 0.20 -0.16 -0.01 0.15 -0.07 0.12 -0.05 -0.00 24 1 0.08 -0.15 0.11 0.14 0.12 -0.19 0.07 -0.04 0.00 25 1 0.14 0.06 -0.02 0.58 0.18 -0.07 0.01 0.01 -0.01 26 1 -0.14 0.00 -0.01 -0.44 -0.10 0.02 -0.04 -0.00 0.00 27 1 -0.21 0.06 -0.17 -0.16 -0.03 -0.19 -0.02 0.03 -0.01 28 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.02 0.00 0.00 -0.02 0.01 -0.00 30 1 -0.01 -0.02 -0.01 -0.03 -0.06 -0.04 0.00 0.02 0.05 31 1 -0.01 0.00 0.01 -0.04 -0.01 0.01 0.02 -0.03 -0.04 32 1 0.00 0.01 0.02 -0.01 0.03 0.01 0.03 -0.03 0.02 33 1 -0.03 -0.01 0.01 -0.01 -0.01 0.01 0.28 -0.18 0.16 34 1 0.09 -0.04 0.00 -0.02 0.02 -0.03 -0.13 0.07 -0.04 35 1 0.03 -0.00 -0.01 -0.04 -0.03 0.01 0.36 0.23 -0.13 36 1 -0.06 -0.03 0.02 0.09 0.03 -0.02 -0.28 -0.15 0.06 37 1 0.01 0.03 -0.02 0.02 0.04 -0.02 -0.20 0.03 -0.14 38 1 -0.03 -0.02 -0.02 -0.01 -0.07 0.05 0.07 0.08 0.03 39 1 -0.04 0.01 -0.01 -0.01 0.02 -0.01 0.42 -0.30 0.25 40 1 -0.11 0.06 -0.05 -0.08 0.03 -0.01 -0.09 0.07 -0.05 61 62 63 A A A Frequencies -- 1292.4356 1304.3197 1317.0088 Red. masses -- 1.3031 1.2555 1.3738 Frc consts -- 1.2824 1.2585 1.4040 IR Inten -- 2.9861 4.7794 11.6442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 -0.00 -0.01 0.04 0.00 0.03 2 6 -0.00 -0.02 -0.02 -0.00 -0.00 0.01 -0.04 0.01 -0.02 3 6 -0.00 -0.00 -0.00 0.00 0.02 0.01 0.04 -0.05 -0.04 4 6 0.00 0.01 0.02 0.01 -0.02 -0.00 -0.03 0.02 0.04 5 6 -0.02 -0.02 -0.05 0.00 0.01 0.00 0.05 0.08 -0.04 6 6 0.00 0.01 0.01 0.00 -0.03 0.01 -0.03 -0.04 0.02 7 6 0.01 -0.00 0.00 -0.01 -0.00 -0.02 -0.03 0.03 -0.02 8 6 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 -0.00 9 6 0.02 -0.01 -0.01 -0.00 0.03 0.06 -0.01 0.01 0.01 10 6 0.04 0.00 0.06 -0.03 -0.02 -0.02 0.02 -0.03 0.02 11 6 0.02 -0.01 -0.05 0.01 -0.01 -0.04 -0.02 0.02 0.00 12 1 -0.12 0.02 0.06 -0.35 -0.01 0.17 0.02 0.03 -0.01 13 1 -0.15 -0.10 0.08 0.38 0.00 -0.16 0.06 0.01 -0.02 14 6 -0.03 -0.02 0.01 -0.00 0.04 0.08 0.01 0.00 0.01 15 1 0.18 -0.16 0.12 0.06 -0.05 -0.02 -0.06 0.05 -0.02 16 1 -0.28 0.26 -0.10 -0.07 -0.03 0.14 0.08 -0.08 0.04 17 6 0.05 0.05 0.05 0.01 -0.02 -0.03 -0.01 -0.00 -0.02 18 6 -0.04 -0.03 -0.04 -0.03 -0.03 -0.01 0.01 -0.01 -0.00 19 1 -0.29 -0.16 0.15 0.21 -0.04 -0.08 0.09 0.00 -0.04 20 1 0.32 0.13 -0.12 0.07 0.03 -0.03 -0.07 -0.02 0.03 21 1 0.18 0.13 -0.05 0.00 0.32 -0.25 -0.02 0.06 -0.05 22 1 -0.04 -0.14 0.08 0.02 -0.19 0.19 -0.01 -0.06 0.05 23 1 -0.30 0.19 0.01 0.06 0.14 -0.16 -0.09 0.02 0.02 24 1 -0.17 0.27 -0.15 0.12 0.12 -0.04 -0.03 0.13 -0.08 25 1 0.02 -0.01 0.01 -0.30 -0.12 0.06 -0.10 -0.05 0.01 26 1 -0.00 -0.01 -0.01 0.22 0.11 -0.03 -0.04 0.01 0.01 27 1 0.00 -0.00 -0.00 0.01 0.04 0.04 0.07 -0.02 0.05 28 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 0.02 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 0.00 30 1 -0.01 -0.03 -0.01 -0.02 -0.03 -0.00 0.06 0.10 -0.00 31 1 -0.04 0.00 0.02 -0.00 -0.01 -0.00 0.07 0.12 0.07 32 1 -0.01 0.03 0.02 0.01 -0.02 -0.02 -0.04 -0.00 -0.01 33 1 0.02 -0.04 0.05 0.03 -0.01 -0.01 -0.38 0.20 -0.10 34 1 -0.01 0.01 -0.03 -0.08 0.04 -0.02 0.45 -0.27 0.18 35 1 0.14 0.04 -0.03 -0.05 0.02 0.01 0.20 -0.07 -0.03 36 1 -0.08 -0.03 0.02 -0.03 -0.00 0.01 -0.29 -0.10 0.08 37 1 -0.04 0.08 -0.09 0.00 -0.11 0.10 0.02 0.20 -0.18 38 1 0.01 -0.03 0.04 0.00 0.11 -0.10 -0.07 -0.20 0.10 39 1 0.13 -0.09 0.08 -0.10 0.05 -0.05 0.00 -0.03 0.05 40 1 -0.04 0.03 -0.01 0.04 -0.02 0.00 -0.16 0.09 -0.12 64 65 66 A A A Frequencies -- 1323.9108 1342.2165 1355.6706 Red. masses -- 1.6127 1.2902 1.2490 Frc consts -- 1.6655 1.3695 1.3525 IR Inten -- 6.6664 1.4542 2.5022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.02 0.00 0.01 -0.00 -0.03 0.02 -0.01 2 6 0.03 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 3 6 -0.02 -0.05 -0.02 0.02 -0.00 -0.02 0.01 -0.01 -0.01 4 6 -0.00 0.03 -0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 5 6 -0.04 -0.05 0.06 0.02 0.00 0.01 0.02 0.02 0.03 6 6 0.05 0.12 -0.06 -0.03 -0.01 0.01 0.01 0.01 -0.00 7 6 0.03 -0.06 0.01 0.03 0.00 -0.00 -0.01 -0.01 0.01 8 6 -0.06 -0.00 -0.01 -0.05 -0.03 0.00 0.05 0.03 0.02 9 6 0.01 0.01 0.05 -0.04 0.01 -0.04 0.02 0.01 -0.07 10 6 0.01 -0.01 -0.03 -0.03 0.03 -0.05 -0.06 0.03 -0.02 11 6 -0.01 -0.01 0.00 0.05 0.01 0.01 -0.01 -0.02 -0.00 12 1 -0.01 -0.02 0.00 -0.32 -0.11 0.13 -0.11 -0.03 0.05 13 1 0.11 0.00 -0.05 0.00 0.07 -0.02 0.26 0.01 -0.11 14 6 0.00 0.02 0.00 -0.03 -0.01 -0.00 -0.01 0.02 0.02 15 1 0.04 -0.02 -0.02 0.05 -0.05 0.07 0.16 -0.13 0.04 16 1 -0.02 -0.01 0.03 0.04 -0.01 -0.02 -0.11 0.04 0.04 17 6 -0.00 -0.02 -0.00 0.03 -0.00 -0.01 0.01 0.03 0.01 18 6 -0.00 0.01 -0.00 -0.04 0.01 0.07 0.02 -0.02 -0.02 19 1 0.13 0.02 -0.05 -0.10 0.09 0.02 -0.26 -0.10 0.12 20 1 -0.06 0.02 0.04 0.45 0.02 -0.21 0.03 -0.02 -0.02 21 1 -0.02 0.03 -0.03 -0.01 -0.10 0.09 0.07 0.12 -0.08 22 1 0.03 0.06 -0.03 0.08 0.08 -0.00 -0.05 -0.20 0.15 23 1 -0.08 0.16 -0.12 -0.04 -0.31 0.19 0.38 -0.26 0.07 24 1 0.13 -0.04 0.05 0.50 -0.20 -0.06 -0.29 -0.24 0.21 25 1 -0.03 -0.01 0.04 0.15 0.05 -0.03 -0.01 0.02 -0.01 26 1 0.30 0.09 -0.03 0.12 0.06 -0.01 -0.30 -0.17 0.04 27 1 0.13 -0.13 0.07 -0.02 0.06 -0.00 -0.05 0.00 -0.02 28 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.01 0.02 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 30 1 -0.06 -0.10 -0.04 -0.00 0.03 -0.04 -0.01 0.00 -0.00 31 1 -0.06 -0.11 -0.06 0.04 -0.00 -0.01 0.04 -0.01 -0.02 32 1 0.02 0.00 -0.01 0.00 -0.01 -0.00 0.02 -0.04 -0.02 33 1 -0.10 0.02 -0.02 -0.13 0.07 -0.05 -0.03 0.02 -0.02 34 1 0.14 -0.06 0.02 0.02 -0.01 0.01 0.10 -0.06 0.06 35 1 -0.05 -0.11 0.03 -0.01 -0.03 0.01 -0.10 -0.08 0.04 36 1 0.22 0.07 -0.06 -0.12 -0.03 0.03 0.07 0.03 -0.02 37 1 0.00 0.37 -0.29 0.01 0.02 -0.02 0.03 0.17 -0.12 38 1 0.01 -0.32 0.27 -0.02 -0.07 0.05 -0.00 -0.06 0.05 39 1 0.30 -0.15 0.15 0.00 -0.02 0.02 0.07 -0.07 0.05 40 1 -0.06 0.01 0.07 0.05 -0.02 0.01 0.08 -0.03 0.07 67 68 69 A A A Frequencies -- 1361.5153 1367.9658 1373.2385 Red. masses -- 1.2802 1.4058 1.4482 Frc consts -- 1.3982 1.5499 1.6091 IR Inten -- 1.5673 1.8408 10.7887 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.02 -0.00 -0.00 0.00 -0.04 0.07 -0.05 2 6 -0.01 0.03 -0.03 0.00 -0.03 0.04 0.01 -0.06 0.07 3 6 0.01 -0.01 0.03 -0.03 -0.02 0.02 -0.01 0.01 -0.04 4 6 -0.05 0.02 -0.02 -0.05 0.04 -0.04 0.03 -0.03 0.01 5 6 0.04 0.01 0.02 -0.01 -0.01 0.00 0.00 0.05 -0.00 6 6 -0.01 0.03 -0.02 0.05 -0.01 -0.00 -0.01 -0.09 0.05 7 6 -0.01 0.01 -0.00 -0.08 0.03 -0.01 0.01 0.02 -0.02 8 6 -0.03 -0.03 -0.00 0.10 0.00 -0.01 -0.01 -0.01 -0.01 9 6 -0.02 -0.01 -0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.02 10 6 -0.04 0.00 0.03 0.01 0.03 -0.00 -0.01 -0.02 0.04 11 6 -0.07 -0.04 -0.01 0.03 0.01 -0.00 -0.04 -0.01 -0.01 12 1 0.29 0.07 -0.12 -0.15 -0.01 0.08 0.27 0.08 -0.11 13 1 0.18 -0.06 -0.07 -0.12 0.02 0.04 0.01 -0.05 0.00 14 6 0.01 0.02 -0.01 0.01 -0.02 -0.00 0.00 0.00 -0.02 15 1 0.22 -0.16 -0.01 -0.10 0.08 -0.01 0.09 -0.07 -0.02 16 1 -0.20 0.16 -0.05 0.03 -0.01 -0.01 -0.07 0.09 -0.05 17 6 0.01 0.01 0.02 0.01 -0.02 0.00 0.01 0.00 0.00 18 6 -0.01 0.01 0.01 -0.04 0.00 0.03 -0.01 0.01 0.02 19 1 -0.08 0.01 0.03 0.13 0.04 -0.05 0.05 0.04 -0.03 20 1 0.14 0.02 -0.06 0.17 0.01 -0.09 0.07 0.01 -0.03 21 1 0.05 -0.08 0.07 -0.02 -0.00 0.00 0.00 -0.12 0.09 22 1 0.03 0.10 -0.05 0.05 0.13 -0.08 0.03 0.09 -0.05 23 1 0.48 0.06 -0.14 -0.00 -0.18 0.15 0.29 0.13 -0.14 24 1 0.19 0.13 -0.18 0.10 0.22 -0.22 0.18 0.16 -0.18 25 1 0.09 0.01 -0.01 -0.28 -0.11 0.01 -0.03 -0.01 -0.02 26 1 0.11 0.06 -0.01 -0.25 -0.05 0.02 0.05 0.08 -0.02 27 1 0.15 -0.11 0.05 0.20 -0.18 0.09 -0.13 0.15 -0.04 28 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.00 30 1 -0.01 -0.00 -0.00 0.01 0.01 0.02 0.04 0.06 0.00 31 1 0.03 -0.03 -0.04 -0.00 0.00 -0.00 0.04 0.07 0.04 32 1 0.03 -0.04 -0.03 0.00 0.01 0.04 -0.03 0.02 0.03 33 1 0.15 -0.09 0.07 0.28 -0.16 0.10 -0.12 0.12 -0.09 34 1 0.16 -0.09 0.09 0.22 -0.12 0.07 -0.11 0.05 -0.06 35 1 0.04 0.06 -0.04 -0.07 -0.01 0.01 -0.11 -0.11 0.07 36 1 -0.00 -0.04 0.01 0.35 0.11 -0.09 0.09 0.09 -0.04 37 1 -0.01 -0.19 0.14 0.03 0.17 -0.12 0.04 0.34 -0.25 38 1 -0.02 -0.04 0.02 0.02 0.15 -0.10 0.03 0.15 -0.11 39 1 -0.05 0.10 -0.08 0.01 0.01 -0.01 0.02 -0.15 0.11 40 1 -0.21 0.08 -0.12 -0.08 0.04 -0.03 0.35 -0.12 0.19 70 71 72 A A A Frequencies -- 1386.9512 1394.2597 1394.8008 Red. masses -- 1.3727 1.3891 1.3602 Frc consts -- 1.5558 1.5910 1.5591 IR Inten -- 0.9054 0.6735 0.9228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.00 -0.04 0.00 -0.01 0.02 0.00 -0.00 2 6 -0.00 0.03 -0.03 0.00 0.05 -0.03 0.00 -0.03 0.01 3 6 0.05 0.02 -0.02 0.07 0.02 -0.01 -0.05 -0.01 0.01 4 6 0.03 -0.03 0.02 -0.01 -0.01 -0.00 0.00 0.01 -0.00 5 6 -0.02 0.01 0.01 -0.02 -0.01 -0.00 0.01 -0.00 -0.02 6 6 0.03 0.01 -0.01 0.04 -0.01 -0.00 -0.04 -0.01 0.01 7 6 -0.01 -0.02 0.01 -0.02 0.00 -0.00 0.02 0.00 -0.00 8 6 0.04 0.02 -0.01 0.04 0.01 -0.01 -0.05 -0.01 0.01 9 6 0.02 -0.02 -0.01 -0.02 -0.03 0.03 0.07 -0.01 -0.00 10 6 -0.01 0.01 -0.00 0.03 0.04 -0.01 0.03 0.03 -0.04 11 6 -0.03 0.01 -0.01 -0.02 -0.01 0.02 -0.06 -0.01 0.04 12 1 -0.04 0.04 0.02 0.12 -0.02 -0.05 0.06 -0.03 -0.04 13 1 0.13 0.01 -0.05 0.05 0.03 -0.03 0.40 0.09 -0.17 14 6 0.09 -0.05 0.01 -0.06 0.02 -0.01 0.02 0.00 0.00 15 1 -0.24 0.20 -0.10 0.25 -0.21 0.10 0.12 -0.08 0.02 16 1 -0.29 0.23 -0.07 0.11 -0.08 0.01 -0.13 0.08 -0.01 17 6 -0.02 -0.05 0.04 0.03 0.07 -0.06 0.02 0.02 -0.02 18 6 -0.06 0.00 0.01 -0.01 -0.01 0.01 -0.08 -0.01 0.02 19 1 0.17 0.04 -0.08 0.16 0.02 -0.06 0.36 0.04 -0.16 20 1 0.17 0.08 -0.07 -0.11 -0.07 0.03 0.06 0.04 -0.02 21 1 0.02 0.06 -0.04 -0.06 -0.27 0.20 -0.04 -0.14 0.11 22 1 0.04 0.34 -0.27 -0.00 -0.23 0.20 0.03 0.05 -0.03 23 1 0.11 -0.11 0.05 -0.11 -0.16 0.16 -0.29 -0.24 0.22 24 1 -0.17 0.10 -0.04 0.00 0.28 -0.21 -0.36 0.08 0.07 25 1 -0.14 -0.04 0.03 -0.17 -0.07 0.02 0.20 0.07 -0.01 26 1 -0.16 -0.08 0.01 -0.08 -0.01 -0.00 0.12 0.02 -0.00 27 1 -0.04 -0.02 -0.02 0.01 -0.03 0.01 -0.03 0.05 -0.01 28 35 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 29 6 0.01 0.01 0.01 0.01 0.01 0.01 0.00 -0.00 -0.01 30 1 -0.06 -0.08 -0.06 -0.03 -0.04 -0.02 0.01 -0.02 0.06 31 1 -0.04 -0.08 -0.04 -0.03 -0.05 -0.02 -0.02 0.05 0.04 32 1 0.02 -0.03 -0.10 0.00 -0.00 -0.04 0.01 0.00 0.03 33 1 -0.16 0.09 -0.06 0.09 -0.04 0.03 -0.00 0.00 0.00 34 1 -0.19 0.10 -0.05 -0.12 0.06 -0.03 0.08 -0.04 0.00 35 1 -0.10 -0.04 0.03 -0.26 -0.08 0.06 0.18 0.06 -0.04 36 1 -0.27 -0.09 0.08 -0.21 -0.10 0.06 0.16 0.06 -0.05 37 1 -0.03 -0.08 0.06 -0.00 -0.10 0.09 0.01 0.03 -0.03 38 1 -0.03 -0.19 0.12 -0.04 -0.26 0.18 0.03 0.16 -0.10 39 1 0.03 -0.02 0.02 0.02 -0.04 0.03 -0.02 0.01 -0.01 40 1 0.01 -0.02 0.05 0.11 -0.06 0.12 0.00 0.01 -0.03 73 74 75 A A A Frequencies -- 1396.4667 1407.6063 1410.5511 Red. masses -- 1.4199 1.4526 1.4492 Frc consts -- 1.6315 1.6957 1.6988 IR Inten -- 1.3993 1.3774 2.8194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 -0.01 -0.01 0.01 -0.01 -0.00 0.00 2 6 0.00 0.04 -0.01 0.02 0.02 -0.03 0.01 0.00 -0.01 3 6 0.05 0.00 0.01 -0.05 -0.02 0.01 -0.04 -0.01 0.00 4 6 -0.07 0.02 -0.03 0.03 0.00 0.01 0.05 -0.01 0.02 5 6 0.04 0.00 -0.03 -0.00 0.00 0.02 -0.02 -0.00 0.02 6 6 -0.03 -0.02 0.01 0.01 0.04 -0.02 0.02 0.01 -0.01 7 6 0.04 -0.01 0.00 0.01 -0.04 0.02 -0.01 -0.00 0.00 8 6 -0.06 -0.00 -0.00 0.03 0.03 -0.01 0.01 0.01 -0.00 9 6 0.06 -0.02 0.00 0.03 0.04 -0.02 0.00 -0.03 -0.00 10 6 -0.04 0.01 0.02 -0.05 -0.02 0.04 0.01 0.03 -0.00 11 6 0.04 0.00 -0.01 0.05 0.00 -0.04 -0.01 -0.02 0.04 12 1 -0.08 0.01 0.07 -0.07 -0.01 0.03 0.28 0.00 -0.10 13 1 -0.17 0.02 0.04 -0.29 -0.10 0.14 -0.08 0.06 -0.00 14 6 -0.01 0.01 -0.00 -0.04 -0.01 0.00 -0.07 0.09 -0.04 15 1 -0.06 0.05 -0.03 0.07 -0.10 0.02 0.20 -0.13 0.00 16 1 0.13 -0.10 0.03 0.11 0.00 -0.05 0.38 -0.33 0.10 17 6 0.00 -0.05 0.03 0.04 0.04 -0.05 0.01 -0.09 0.06 18 6 -0.04 0.00 -0.01 -0.08 -0.03 0.05 -0.03 0.02 -0.02 19 1 0.12 -0.03 -0.03 0.37 0.09 -0.18 -0.01 -0.09 0.05 20 1 0.05 0.05 -0.03 0.19 0.02 -0.07 0.17 0.06 -0.10 21 1 -0.02 0.19 -0.13 -0.09 -0.22 0.18 0.04 0.37 -0.27 22 1 0.02 0.11 -0.10 0.03 -0.06 0.05 0.07 0.13 -0.09 23 1 0.11 -0.01 -0.01 0.31 0.20 -0.19 0.06 -0.15 0.12 24 1 -0.24 0.13 -0.01 -0.17 -0.08 0.14 -0.08 0.16 -0.12 25 1 0.19 0.07 0.00 -0.17 -0.05 0.04 -0.02 -0.01 0.02 26 1 0.15 0.03 -0.02 -0.13 -0.09 0.01 -0.04 -0.04 -0.00 27 1 -0.12 0.12 -0.05 -0.11 0.04 -0.03 0.02 -0.03 0.00 28 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.02 -0.03 -0.03 -0.00 -0.02 -0.02 0.01 0.00 0.00 30 1 0.13 0.15 0.16 0.06 0.07 0.08 -0.02 -0.03 -0.03 31 1 0.06 0.19 0.09 0.00 0.08 0.05 -0.04 -0.05 -0.02 32 1 -0.03 0.06 0.20 -0.03 0.04 0.07 -0.01 -0.00 -0.05 33 1 0.33 -0.17 0.12 -0.19 0.05 -0.03 -0.21 0.11 -0.07 34 1 0.17 -0.12 0.10 0.04 -0.00 0.03 -0.10 0.07 -0.06 35 1 -0.28 -0.10 0.08 0.27 0.08 -0.07 0.21 0.07 -0.05 36 1 -0.01 -0.07 -0.00 0.05 0.01 -0.02 0.00 0.02 -0.00 37 1 0.05 -0.05 0.06 -0.04 -0.12 0.09 -0.04 -0.07 0.05 38 1 -0.02 -0.19 0.16 0.02 -0.03 0.03 0.02 0.02 -0.01 39 1 0.00 -0.05 0.03 0.06 0.03 -0.02 0.02 0.01 -0.00 40 1 0.21 -0.10 0.13 0.01 -0.03 -0.02 0.01 -0.01 0.01 76 77 78 A A A Frequencies -- 1415.3726 1421.5294 1437.8870 Red. masses -- 1.3981 1.4126 1.2927 Frc consts -- 1.6502 1.6819 1.5747 IR Inten -- 4.5504 1.1474 8.9347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.02 -0.03 0.00 -0.00 0.01 -0.02 0.04 2 6 0.04 0.06 -0.05 0.02 0.02 -0.02 -0.02 -0.03 0.02 3 6 -0.06 -0.04 0.03 -0.06 -0.02 0.01 0.03 0.03 -0.02 4 6 -0.01 0.03 -0.01 0.05 0.00 0.00 0.03 -0.02 0.01 5 6 -0.00 0.00 -0.02 -0.01 0.00 0.03 -0.03 -0.04 0.01 6 6 -0.00 -0.02 0.01 0.02 0.00 -0.00 0.01 0.06 -0.02 7 6 0.02 -0.02 0.01 0.00 0.01 -0.00 0.00 -0.03 0.01 8 6 0.05 0.02 -0.01 -0.04 -0.01 -0.01 0.01 0.01 -0.00 9 6 -0.06 0.02 -0.00 0.01 -0.08 0.04 -0.02 -0.00 0.00 10 6 0.04 -0.03 -0.01 -0.04 0.07 -0.02 0.01 0.01 -0.01 11 6 -0.05 0.00 0.02 0.04 0.00 -0.02 -0.02 -0.01 0.01 12 1 0.10 0.01 -0.06 -0.26 0.01 0.15 0.06 0.00 -0.02 13 1 0.24 0.01 -0.08 -0.10 0.02 0.01 0.13 0.01 -0.06 14 6 0.03 -0.00 0.00 0.03 -0.04 0.02 0.00 0.01 -0.00 15 1 -0.01 0.02 -0.01 -0.13 0.10 0.01 0.04 -0.02 0.00 16 1 -0.11 0.05 0.00 -0.11 0.07 -0.01 -0.04 0.01 0.01 17 6 -0.01 -0.01 0.02 -0.02 0.03 -0.01 -0.00 -0.00 0.00 18 6 0.03 0.01 -0.00 0.05 0.02 -0.03 0.01 0.01 0.00 19 1 -0.15 0.01 0.05 -0.11 -0.06 0.08 -0.05 -0.01 0.03 20 1 0.03 0.01 -0.00 -0.30 -0.09 0.10 0.01 -0.01 -0.01 21 1 0.06 0.03 -0.03 -0.02 -0.05 0.04 0.02 0.01 -0.01 22 1 0.01 0.06 -0.02 -0.06 -0.09 0.03 0.01 0.02 0.00 23 1 -0.25 0.05 0.01 0.30 -0.27 0.13 -0.02 -0.04 0.03 24 1 0.26 -0.13 -0.00 -0.02 0.38 -0.28 0.09 -0.01 -0.03 25 1 -0.22 -0.07 0.01 0.12 0.03 0.02 -0.08 -0.03 0.02 26 1 -0.16 -0.04 0.00 0.16 0.05 -0.03 -0.04 -0.03 -0.00 27 1 -0.18 0.13 -0.06 0.03 -0.02 0.00 0.01 -0.04 0.00 28 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.02 -0.02 -0.00 -0.01 -0.02 -0.01 -0.06 -0.08 30 1 0.07 0.06 0.11 0.05 0.04 0.06 0.23 0.20 0.34 31 1 0.01 0.16 0.10 0.00 0.08 0.04 0.00 0.39 0.23 32 1 -0.01 0.05 0.15 -0.01 0.03 0.08 -0.08 0.18 0.45 33 1 0.01 -0.05 0.04 -0.25 0.08 -0.06 -0.07 0.00 -0.01 34 1 0.17 -0.08 0.05 0.02 0.02 0.01 -0.21 0.13 -0.03 35 1 0.27 0.08 -0.06 0.29 0.08 -0.07 -0.12 -0.07 0.06 36 1 0.16 -0.00 -0.05 0.09 0.03 -0.03 -0.11 -0.04 0.00 37 1 -0.04 -0.25 0.21 -0.05 -0.10 0.08 -0.01 0.11 -0.09 38 1 0.03 -0.14 0.15 0.02 -0.01 0.01 -0.02 0.04 -0.07 39 1 0.03 -0.04 0.01 0.04 0.01 -0.01 0.11 0.15 -0.08 40 1 0.31 -0.16 0.19 0.09 -0.06 0.03 -0.16 0.03 -0.27 79 80 81 A A A Frequencies -- 1442.6143 1483.3233 1492.1903 Red. masses -- 1.8443 1.1098 1.1095 Frc consts -- 2.2614 1.4387 1.4555 IR Inten -- 11.0129 25.0596 15.6995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.01 0.06 -0.00 -0.05 -0.01 0.00 0.00 2 6 0.02 0.03 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 4 6 0.03 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.04 0.01 -0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 6 6 0.12 -0.08 0.01 0.00 0.03 -0.02 0.02 -0.03 0.01 7 6 -0.12 0.12 -0.05 0.00 -0.01 0.00 -0.04 0.04 -0.02 8 6 -0.01 -0.06 0.05 0.00 0.01 -0.00 -0.02 0.05 -0.03 9 6 0.03 0.04 -0.03 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 10 6 -0.01 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 12 1 0.00 -0.02 -0.02 0.00 -0.00 -0.00 0.01 -0.02 -0.03 13 1 0.03 -0.02 0.00 -0.01 -0.00 0.00 0.02 -0.03 0.02 14 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 -0.01 16 1 0.00 0.02 -0.01 0.00 -0.00 0.00 0.01 0.01 -0.01 17 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 19 1 0.03 0.01 -0.03 -0.01 -0.00 0.00 -0.02 0.06 -0.04 20 1 0.07 0.02 -0.02 0.00 -0.00 -0.00 0.02 0.04 0.03 21 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 22 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.02 23 1 -0.02 0.07 -0.07 0.01 -0.01 0.00 -0.02 0.01 -0.01 24 1 -0.10 -0.21 0.20 0.02 -0.00 -0.01 0.03 -0.03 0.01 25 1 0.25 0.13 -0.23 -0.00 -0.02 0.06 0.20 -0.18 0.65 26 1 0.08 0.24 0.06 0.01 -0.07 -0.01 0.24 -0.63 -0.08 27 1 0.53 -0.36 0.18 0.02 -0.02 0.01 0.09 -0.06 0.01 28 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 29 6 0.00 -0.02 -0.03 -0.00 -0.00 -0.03 0.00 -0.00 0.00 30 1 0.06 0.02 0.12 -0.00 -0.08 0.13 0.02 0.04 -0.00 31 1 -0.03 0.15 0.10 -0.02 0.15 0.09 -0.01 -0.01 -0.00 32 1 -0.01 0.04 0.14 0.09 -0.06 0.09 -0.03 0.03 0.00 33 1 -0.07 0.01 -0.01 -0.05 -0.03 0.01 0.01 -0.00 0.00 34 1 -0.08 0.06 -0.03 -0.03 0.03 0.04 -0.00 0.00 -0.01 35 1 0.05 -0.01 0.01 0.05 -0.05 0.05 -0.00 -0.00 0.00 36 1 -0.02 -0.04 -0.01 -0.01 -0.08 -0.05 0.00 -0.00 -0.00 37 1 -0.07 -0.09 0.09 -0.00 -0.02 0.01 -0.01 -0.00 0.01 38 1 -0.02 -0.12 0.04 0.00 0.03 -0.02 -0.00 -0.01 -0.00 39 1 -0.02 -0.04 0.02 -0.42 -0.42 0.23 0.02 0.02 -0.01 40 1 0.13 -0.07 0.12 -0.27 0.32 0.54 0.04 -0.03 -0.02 82 83 84 A A A Frequencies -- 1510.0598 1513.7073 1516.1957 Red. masses -- 1.0705 1.0899 1.0922 Frc consts -- 1.4382 1.4714 1.4793 IR Inten -- 0.6556 0.0372 3.4497 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 0.02 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 3 6 0.01 -0.03 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 4 6 0.03 0.01 -0.04 -0.01 -0.01 0.02 0.00 0.00 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.00 6 6 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 7 6 0.00 0.00 -0.00 -0.01 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 -0.01 0.01 -0.01 0.00 0.01 -0.00 10 6 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.01 0.01 11 6 -0.00 0.00 0.00 -0.00 -0.05 -0.00 0.00 0.02 -0.01 12 1 0.02 -0.01 -0.02 0.09 0.36 0.28 -0.01 -0.09 -0.08 13 1 -0.00 -0.01 0.01 -0.14 0.35 -0.25 0.02 -0.11 0.08 14 6 -0.00 0.00 0.00 0.01 -0.00 -0.02 0.02 0.01 -0.05 15 1 -0.00 -0.01 -0.02 0.02 0.04 0.15 0.01 0.17 0.44 16 1 0.03 0.01 -0.01 -0.13 -0.07 0.06 -0.30 -0.29 0.22 17 6 -0.00 -0.00 0.00 0.04 0.01 0.01 -0.02 0.00 -0.01 18 6 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.02 0.05 0.01 19 1 -0.00 0.02 -0.02 0.08 -0.14 0.10 0.20 -0.33 0.23 20 1 0.00 0.03 0.02 -0.00 -0.15 -0.13 -0.04 -0.34 -0.28 21 1 0.02 -0.00 -0.01 -0.32 0.08 0.10 0.14 -0.08 -0.02 22 1 0.01 0.01 0.01 -0.19 -0.15 -0.25 0.09 0.09 0.10 23 1 -0.04 0.01 0.01 -0.03 0.04 -0.03 0.01 0.04 -0.03 24 1 -0.02 0.02 -0.00 0.03 -0.04 0.03 0.00 -0.02 0.02 25 1 0.00 -0.00 0.01 0.01 -0.02 0.05 0.02 -0.01 0.03 26 1 0.01 -0.01 -0.00 0.01 -0.06 -0.00 0.01 -0.03 -0.00 27 1 -0.01 0.01 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 28 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 29 6 -0.03 0.01 0.01 -0.02 0.01 -0.00 0.01 -0.00 0.00 30 1 -0.11 -0.07 -0.19 -0.07 -0.07 -0.07 0.02 0.01 0.02 31 1 0.35 0.12 -0.07 0.18 0.10 -0.01 -0.06 -0.03 0.01 32 1 0.21 -0.16 0.21 0.14 -0.11 0.13 -0.04 0.03 -0.05 33 1 -0.27 -0.35 0.19 0.07 0.11 -0.06 -0.04 -0.08 0.04 34 1 -0.10 0.17 0.45 0.02 -0.05 -0.14 -0.01 0.03 0.09 35 1 -0.13 0.17 -0.18 -0.03 0.07 -0.07 0.01 -0.03 0.04 36 1 -0.04 0.23 0.15 -0.02 0.08 0.06 0.01 -0.04 -0.03 37 1 -0.14 0.04 -0.01 0.12 -0.02 -0.00 -0.10 0.02 0.00 38 1 -0.05 -0.08 -0.12 0.04 0.06 0.10 -0.04 -0.05 -0.08 39 1 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.00 40 1 0.02 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.01 85 86 87 A A A Frequencies -- 1518.0026 1520.4979 1525.2865 Red. masses -- 1.0843 1.0798 1.0625 Frc consts -- 1.4721 1.4708 1.4564 IR Inten -- 15.5912 0.9051 22.4054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 2 6 -0.03 -0.01 -0.02 -0.03 -0.01 -0.02 0.01 0.00 0.00 3 6 0.01 -0.03 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 4 6 -0.00 -0.01 0.02 0.00 -0.00 0.00 0.01 0.00 -0.01 5 6 -0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.02 0.01 6 6 0.01 0.01 -0.01 0.01 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 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 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 0.01 0.00 -0.00 -0.01 0.04 0.00 -0.00 -0.02 -0.00 12 1 -0.01 0.00 0.00 -0.06 -0.26 -0.20 0.03 0.13 0.10 13 1 -0.03 -0.00 0.01 0.15 -0.25 0.17 -0.01 0.13 -0.11 14 6 0.00 0.00 -0.02 -0.00 -0.00 0.02 0.01 0.00 -0.02 15 1 0.00 0.06 0.17 -0.01 -0.07 -0.21 0.02 0.05 0.15 16 1 -0.10 -0.12 0.09 0.12 0.14 -0.10 -0.12 -0.09 0.08 17 6 -0.04 -0.00 -0.02 0.02 0.00 0.01 0.01 0.00 0.00 18 6 -0.00 -0.02 -0.00 -0.00 0.04 0.00 0.00 -0.02 -0.00 19 1 -0.03 0.11 -0.09 0.10 -0.23 0.17 -0.06 0.12 -0.09 20 1 0.01 0.12 0.09 -0.03 -0.24 -0.19 0.02 0.13 0.10 21 1 0.36 -0.13 -0.09 -0.22 0.09 0.05 -0.06 0.02 0.02 22 1 0.22 0.17 0.28 -0.13 -0.10 -0.17 -0.03 -0.03 -0.05 23 1 0.02 -0.00 -0.00 -0.02 -0.00 0.01 -0.00 0.00 -0.01 24 1 -0.04 0.02 -0.00 0.02 0.00 -0.00 -0.01 -0.01 0.01 25 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.03 26 1 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.03 0.01 27 1 0.02 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 28 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.04 0.02 30 1 -0.02 0.01 -0.08 0.07 0.14 -0.04 0.22 0.44 -0.12 31 1 0.18 0.07 -0.03 0.01 -0.05 -0.03 -0.08 -0.27 -0.11 32 1 0.08 -0.05 0.14 -0.10 0.11 0.03 -0.40 0.36 -0.05 33 1 0.08 0.16 -0.09 -0.01 0.00 -0.00 -0.04 -0.07 0.04 34 1 0.02 -0.06 -0.19 -0.01 0.00 -0.01 -0.02 0.04 0.07 35 1 -0.08 0.17 -0.18 -0.10 0.17 -0.18 -0.08 0.15 -0.16 36 1 -0.04 0.21 0.15 -0.04 0.21 0.14 -0.03 0.19 0.13 37 1 0.36 -0.06 -0.02 0.29 -0.05 -0.02 -0.11 0.01 0.01 38 1 0.13 0.19 0.29 0.10 0.15 0.23 -0.03 -0.06 -0.08 39 1 -0.01 -0.03 0.02 -0.03 -0.05 0.03 -0.09 -0.09 0.05 40 1 -0.02 0.01 0.04 -0.02 0.02 0.06 -0.05 0.06 0.12 88 89 90 A A A Frequencies -- 1530.1003 1533.2238 1536.7404 Red. masses -- 1.0889 1.0933 1.0706 Frc consts -- 1.5020 1.5142 1.4897 IR Inten -- 6.1929 0.7334 4.2666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.04 -0.02 -0.02 -0.02 -0.01 -0.01 -0.02 -0.00 -0.01 3 6 -0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.02 0.05 -0.00 4 6 0.02 0.01 -0.03 0.01 0.01 -0.02 0.01 0.01 -0.00 5 6 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.02 -0.02 0.01 6 6 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 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 0.01 -0.01 0.00 -0.00 0.00 10 6 -0.01 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.04 0.00 -0.00 0.01 0.00 12 1 0.01 -0.01 -0.02 0.06 0.26 0.21 -0.00 -0.05 -0.05 13 1 -0.01 -0.02 0.02 -0.10 0.27 -0.19 0.05 -0.06 0.03 14 6 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.00 0.00 -0.00 15 1 0.02 0.08 0.22 -0.02 -0.11 -0.27 0.00 0.01 0.03 16 1 -0.14 -0.15 0.11 0.17 0.19 -0.15 -0.03 -0.02 0.02 17 6 0.02 -0.00 0.01 -0.04 0.00 -0.01 0.00 -0.00 0.00 18 6 0.00 -0.03 0.00 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 19 1 -0.09 0.16 -0.11 0.10 -0.19 0.13 0.01 0.01 -0.01 20 1 0.03 0.16 0.13 -0.03 -0.19 -0.16 -0.00 0.01 0.01 21 1 -0.17 0.06 0.04 0.28 -0.11 -0.06 -0.03 0.02 0.01 22 1 -0.09 -0.08 -0.13 0.15 0.14 0.22 -0.02 -0.01 -0.03 23 1 0.02 -0.01 -0.00 -0.04 0.02 -0.01 -0.02 0.00 0.00 24 1 0.02 -0.00 -0.01 -0.00 -0.04 0.03 -0.04 0.02 0.00 25 1 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 26 1 0.00 0.01 0.00 0.00 -0.02 0.00 -0.00 0.01 0.00 27 1 0.00 0.01 0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 28 35 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.02 0.01 -0.01 0.01 -0.00 0.01 -0.03 -0.02 0.03 30 1 -0.00 -0.12 0.18 0.05 0.07 0.03 0.01 0.27 -0.44 31 1 -0.24 -0.01 0.09 -0.12 -0.09 -0.00 0.44 -0.08 -0.22 32 1 -0.01 -0.02 -0.17 -0.11 0.09 -0.10 -0.04 0.08 0.25 33 1 -0.20 -0.24 0.13 -0.13 -0.18 0.10 -0.01 -0.03 0.02 34 1 -0.05 0.12 0.32 -0.04 0.08 0.22 -0.03 0.03 0.01 35 1 0.04 -0.09 0.09 0.04 -0.06 0.06 0.19 -0.26 0.28 36 1 0.01 -0.09 -0.07 0.01 -0.07 -0.05 0.05 -0.34 -0.23 37 1 0.40 -0.05 -0.03 0.19 -0.02 -0.01 0.14 -0.04 0.01 38 1 0.13 0.22 0.30 0.06 0.10 0.14 0.04 0.08 0.10 39 1 0.05 0.03 -0.02 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 40 1 0.02 -0.03 -0.05 0.00 -0.00 -0.00 -0.02 0.01 0.01 91 92 93 A A A Frequencies -- 3018.0246 3021.9759 3028.0700 Red. masses -- 1.0688 1.0685 1.0790 Frc consts -- 5.7356 5.7491 5.8291 IR Inten -- 5.7063 8.2577 3.7161 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 0.01 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 0.00 -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 -0.00 0.00 -0.01 -0.00 0.00 -0.02 9 6 0.00 0.00 0.00 0.01 0.02 0.02 0.01 0.02 0.03 10 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.05 11 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 12 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.02 13 1 -0.00 -0.01 -0.01 0.01 0.04 0.05 -0.03 -0.08 -0.11 14 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.01 15 1 0.00 0.00 -0.00 0.02 0.02 -0.00 0.02 0.03 -0.01 16 1 0.00 0.00 0.00 -0.01 -0.04 -0.06 -0.03 -0.07 -0.12 17 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 18 6 -0.00 0.00 -0.00 -0.01 -0.06 -0.03 0.00 0.02 0.01 19 1 0.00 0.00 0.00 0.20 0.50 0.65 -0.05 -0.12 -0.15 20 1 0.00 -0.00 0.00 -0.13 0.16 -0.23 0.05 -0.06 0.09 21 1 0.00 0.00 0.00 -0.05 -0.08 -0.12 0.08 0.13 0.19 22 1 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.03 -0.02 -0.02 23 1 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.14 0.39 0.57 24 1 -0.00 -0.00 -0.00 -0.09 -0.21 -0.28 -0.13 -0.30 -0.40 25 1 0.00 0.00 0.00 0.01 -0.03 -0.02 0.01 -0.03 -0.02 26 1 0.00 -0.00 0.00 0.01 -0.01 0.13 0.03 -0.01 0.24 27 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 35 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.00 31 1 -0.00 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.03 0.04 32 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.02 0.02 -0.01 33 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.06 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 35 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 36 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 37 1 -0.01 -0.07 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 1 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 -0.03 0.55 0.80 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 40 1 -0.11 -0.19 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 94 95 96 A A A Frequencies -- 3034.0449 3038.2011 3040.8292 Red. masses -- 1.0719 1.0735 1.0669 Frc consts -- 5.8138 5.8385 5.8122 IR Inten -- 7.6499 11.8927 9.8899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 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 0.01 -0.04 -0.00 0.01 -0.02 9 6 0.00 0.00 0.00 0.01 0.02 0.03 -0.00 -0.00 -0.00 10 6 -0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 0.01 0.02 11 6 0.00 0.02 0.02 -0.00 -0.03 -0.02 0.00 0.02 0.02 12 1 0.02 -0.02 0.03 -0.06 0.08 -0.10 0.05 -0.06 0.08 13 1 -0.07 -0.18 -0.24 0.09 0.23 0.32 -0.09 -0.21 -0.29 14 6 -0.00 -0.02 -0.05 0.00 -0.00 -0.01 0.00 -0.01 -0.03 15 1 -0.11 -0.13 0.03 -0.05 -0.06 0.02 -0.12 -0.13 0.04 16 1 0.15 0.37 0.59 0.04 0.08 0.13 0.09 0.21 0.33 17 6 0.02 0.02 0.03 0.01 0.00 0.01 -0.04 -0.02 -0.03 18 6 -0.00 0.00 -0.01 -0.00 0.02 0.00 0.01 -0.01 0.01 19 1 0.00 0.01 0.00 -0.05 -0.13 -0.17 0.02 0.05 0.06 20 1 0.04 -0.05 0.06 0.08 -0.11 0.14 -0.09 0.11 -0.14 21 1 -0.17 -0.28 -0.42 -0.04 -0.06 -0.09 0.20 0.34 0.50 22 1 -0.09 0.06 0.05 -0.04 0.03 0.02 0.23 -0.14 -0.13 23 1 0.05 0.13 0.19 -0.08 -0.22 -0.33 -0.04 -0.13 -0.18 24 1 -0.00 -0.01 -0.02 -0.10 -0.23 -0.30 0.00 0.01 0.01 25 1 0.00 -0.01 -0.00 0.03 -0.13 -0.06 0.02 -0.08 -0.04 26 1 0.00 -0.00 0.03 0.06 -0.03 0.57 0.02 -0.01 0.21 27 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 28 35 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 30 1 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 31 1 0.00 -0.01 0.01 0.01 -0.01 0.02 0.00 -0.00 0.01 32 1 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.02 0.02 -0.01 33 1 0.00 -0.02 -0.02 -0.00 0.04 0.06 -0.00 0.02 0.04 34 1 0.00 0.00 -0.00 -0.02 -0.03 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 -0.01 36 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 97 98 99 A A A Frequencies -- 3044.6024 3050.5666 3052.6570 Red. masses -- 1.0685 1.0704 1.0705 Frc consts -- 5.8358 5.8691 5.8774 IR Inten -- 5.0778 29.3703 14.3438 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 -0.01 -0.01 -0.00 0.02 0.02 4 6 -0.00 -0.00 0.00 -0.01 0.01 0.03 0.01 -0.02 -0.06 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 -0.04 -0.00 0.01 -0.01 -0.00 0.01 -0.00 9 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 10 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 -0.00 -0.01 -0.02 11 6 0.00 0.02 0.01 -0.00 -0.04 -0.02 0.00 -0.02 -0.00 12 1 0.07 -0.10 0.13 -0.11 0.16 -0.20 -0.07 0.09 -0.12 13 1 -0.08 -0.19 -0.26 0.12 0.29 0.40 0.04 0.10 0.14 14 6 -0.00 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 -0.01 15 1 0.12 0.14 -0.04 -0.12 -0.14 0.04 -0.04 -0.05 0.02 16 1 -0.07 -0.16 -0.25 0.04 0.11 0.17 0.01 0.03 0.05 17 6 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 19 1 0.00 0.01 0.01 0.01 0.03 0.04 0.01 0.01 0.02 20 1 -0.02 0.04 -0.05 -0.09 0.12 -0.15 -0.04 0.06 -0.08 21 1 -0.06 -0.10 -0.16 0.04 0.06 0.09 0.01 0.02 0.02 22 1 -0.09 0.05 0.05 0.08 -0.05 -0.04 0.03 -0.02 -0.01 23 1 0.01 0.02 0.03 0.07 0.19 0.28 0.05 0.15 0.22 24 1 0.11 0.25 0.33 0.10 0.22 0.30 0.05 0.11 0.15 25 1 0.08 -0.26 -0.12 0.04 -0.12 -0.05 0.02 -0.06 -0.03 26 1 0.06 -0.03 0.62 0.01 -0.01 0.15 0.00 -0.00 0.06 27 1 0.02 0.02 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.00 28 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 30 1 0.00 -0.00 0.00 0.04 -0.02 -0.01 -0.01 0.01 0.00 31 1 -0.01 0.02 -0.03 -0.02 0.04 -0.06 -0.00 0.01 -0.01 32 1 0.00 0.00 -0.00 -0.05 -0.05 0.02 -0.00 -0.00 0.00 33 1 0.00 -0.02 -0.03 0.02 -0.21 -0.32 -0.03 0.42 0.64 34 1 0.01 0.02 -0.00 0.05 0.08 -0.01 -0.14 -0.22 0.03 35 1 0.00 -0.00 -0.00 -0.01 0.10 0.11 0.01 -0.26 -0.28 36 1 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.03 -0.02 0.05 37 1 0.00 0.00 0.00 -0.00 -0.02 -0.02 0.01 0.04 0.05 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 40 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 100 101 102 A A A Frequencies -- 3059.3016 3065.8323 3077.8420 Red. masses -- 1.0668 1.0625 1.0951 Frc consts -- 5.8826 5.8838 6.1123 IR Inten -- 10.9493 14.0462 28.1049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 2 6 0.02 0.02 0.03 -0.03 -0.03 -0.04 0.00 0.00 0.00 3 6 0.01 -0.05 -0.02 0.01 -0.04 0.00 -0.00 0.00 -0.00 4 6 0.01 -0.00 -0.02 0.01 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 -0.00 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 -0.01 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 -0.01 0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.01 13 1 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 0.00 0.01 0.01 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 -0.05 -0.06 0.02 16 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.02 -0.07 19 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.09 0.24 0.29 20 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.35 -0.48 0.60 21 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.08 0.11 22 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.10 -0.06 -0.05 23 1 0.01 0.02 0.03 0.00 0.01 0.01 0.01 0.03 0.04 24 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.04 0.09 0.13 25 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.02 26 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 27 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 30 1 0.04 -0.02 -0.01 0.05 -0.02 -0.01 0.08 -0.04 -0.02 31 1 -0.01 0.02 -0.02 -0.02 0.02 -0.04 -0.05 0.09 -0.13 32 1 -0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.08 -0.08 0.03 33 1 -0.01 0.18 0.27 -0.01 0.08 0.11 -0.00 0.00 0.01 34 1 -0.10 -0.16 0.02 -0.06 -0.09 0.02 -0.00 -0.00 0.00 35 1 -0.02 0.44 0.48 -0.01 0.28 0.31 0.00 -0.01 -0.01 36 1 -0.10 0.12 -0.25 -0.15 0.16 -0.32 0.00 -0.01 0.01 37 1 -0.05 -0.34 -0.44 0.06 0.42 0.54 -0.00 -0.00 -0.00 38 1 -0.15 0.05 0.05 0.34 -0.12 -0.11 -0.00 0.00 0.00 39 1 0.00 -0.03 -0.04 0.00 0.03 0.05 0.00 -0.00 -0.00 40 1 0.03 0.05 -0.01 -0.05 -0.08 0.02 0.00 0.00 -0.00 103 104 105 A A A Frequencies -- 3081.7629 3089.7309 3097.3623 Red. masses -- 1.0403 1.0943 1.0935 Frc consts -- 5.8211 6.1550 6.1809 IR Inten -- 12.2834 2.2753 31.0486 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 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 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 0.01 0.00 0.02 -0.07 -0.05 -0.00 -0.00 -0.00 9 6 -0.00 -0.01 -0.01 -0.00 -0.01 -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 -0.00 0.00 0.00 -0.01 -0.00 12 1 -0.04 0.05 -0.07 -0.02 0.02 -0.03 -0.02 0.03 -0.03 13 1 0.01 0.02 0.03 0.00 -0.00 -0.00 0.02 0.05 0.06 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 15 1 -0.03 -0.03 0.01 -0.01 -0.01 0.00 0.48 0.54 -0.19 16 1 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 0.04 0.09 0.17 17 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.03 0.03 18 6 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.02 0.05 0.06 0.00 0.02 0.03 -0.01 -0.03 -0.03 20 1 0.07 -0.09 0.12 -0.00 0.00 -0.01 0.01 -0.01 0.02 21 1 0.01 0.01 0.02 0.00 0.00 0.00 -0.04 -0.06 -0.09 22 1 0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.49 -0.27 -0.24 23 1 0.00 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.01 24 1 0.03 0.07 0.09 0.04 0.08 0.11 0.00 -0.00 0.00 25 1 0.02 -0.08 -0.03 -0.24 0.83 0.32 -0.00 0.00 0.00 26 1 -0.00 0.00 -0.01 0.04 -0.04 0.34 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 35 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 -0.02 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 1 -0.37 0.19 0.09 -0.03 0.02 0.01 -0.00 0.00 0.00 31 1 0.22 -0.37 0.53 0.01 -0.02 0.03 0.00 -0.01 0.01 32 1 0.35 0.36 -0.12 0.03 0.03 -0.01 0.00 0.00 -0.00 33 1 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 -0.02 -0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 35 1 -0.00 0.04 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 36 1 -0.03 0.03 -0.06 -0.00 0.00 -0.01 0.00 -0.00 0.00 37 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 1 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 -0.00 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 40 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 106 107 108 A A A Frequencies -- 3098.9966 3102.6552 3104.9430 Red. masses -- 1.0987 1.0999 1.0988 Frc consts -- 6.2168 6.2381 6.2411 IR Inten -- 21.2389 16.1139 36.5823 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 0.01 0.00 0.00 -0.01 0.00 -0.00 3 6 0.00 -0.00 0.01 0.01 -0.01 0.04 -0.02 0.01 -0.08 4 6 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 0.00 -0.01 -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 -0.01 -0.00 -0.00 -0.00 11 6 -0.01 0.02 -0.03 -0.03 0.02 -0.06 -0.02 0.01 -0.03 12 1 0.16 -0.24 0.28 0.27 -0.39 0.47 0.15 -0.22 0.26 13 1 0.02 0.05 0.06 0.07 0.20 0.25 0.04 0.10 0.13 14 6 0.03 0.04 0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 15 1 -0.32 -0.36 0.13 0.12 0.14 -0.05 0.03 0.04 -0.01 16 1 -0.04 -0.11 -0.19 0.04 0.10 0.17 0.02 0.04 0.07 17 6 -0.03 0.04 0.04 0.01 -0.02 -0.02 0.00 -0.01 -0.01 18 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.02 -0.06 -0.07 0.01 0.03 0.04 0.00 0.01 0.02 20 1 -0.02 0.02 -0.03 0.01 -0.01 0.01 0.00 -0.00 0.01 21 1 -0.11 -0.16 -0.24 0.05 0.07 0.11 0.02 0.03 0.04 22 1 0.51 -0.28 -0.25 -0.21 0.11 0.10 -0.07 0.04 0.03 23 1 0.00 0.01 0.02 0.02 0.05 0.07 0.01 0.03 0.04 24 1 -0.00 -0.01 -0.02 0.01 0.02 0.04 0.01 0.01 0.02 25 1 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.00 0.01 0.01 26 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 27 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 -0.01 0.00 0.00 -0.04 0.02 0.01 -0.00 0.00 0.00 31 1 0.00 -0.01 0.01 0.01 -0.02 0.04 0.02 -0.03 0.05 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.02 -0.01 33 1 -0.00 0.03 0.04 -0.00 0.03 0.06 -0.01 0.08 0.12 34 1 0.06 0.09 -0.02 0.13 0.20 -0.04 -0.00 -0.00 -0.00 35 1 0.00 -0.01 -0.01 0.01 -0.10 -0.11 -0.02 0.27 0.28 36 1 -0.03 0.03 -0.06 -0.15 0.18 -0.33 0.29 -0.33 0.62 37 1 -0.00 -0.01 -0.01 -0.00 -0.03 -0.04 0.01 0.05 0.05 38 1 -0.00 0.00 0.00 -0.05 0.02 0.02 0.17 -0.05 -0.05 39 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 40 1 0.00 0.00 -0.00 0.01 0.02 -0.00 -0.03 -0.05 0.01 109 110 111 A A A Frequencies -- 3110.2346 3122.3804 3126.2179 Red. masses -- 1.0923 1.1005 1.0967 Frc consts -- 6.2253 6.3212 6.3149 IR Inten -- 7.5159 12.4849 12.7546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.01 -0.00 -0.00 -0.06 0.04 0.05 0.01 -0.01 -0.01 3 6 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 4 6 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.04 -0.07 -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 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 12 1 0.00 -0.00 0.00 -0.03 0.05 -0.05 -0.11 0.15 -0.18 13 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.04 -0.05 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 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 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 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 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 -0.00 -0.00 -0.00 -0.00 24 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 1 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 31 1 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.02 0.02 32 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 33 1 -0.00 0.01 0.01 -0.00 0.02 0.04 -0.02 0.16 0.26 34 1 -0.00 -0.00 0.00 0.11 0.17 -0.03 0.48 0.72 -0.13 35 1 -0.00 0.01 0.01 0.00 -0.09 -0.09 -0.01 0.10 0.10 36 1 0.01 -0.02 0.03 -0.02 0.03 -0.05 0.02 -0.02 0.03 37 1 0.01 0.05 0.07 -0.05 -0.24 -0.31 0.01 0.06 0.08 38 1 0.08 -0.02 -0.02 0.80 -0.25 -0.23 -0.16 0.05 0.05 39 1 -0.02 0.10 0.17 0.00 -0.03 -0.05 -0.00 0.01 0.01 40 1 0.49 0.81 -0.18 -0.01 -0.02 0.00 -0.00 -0.00 0.00 112 113 114 A A A Frequencies -- 3153.3944 3170.4803 3173.4352 Red. masses -- 1.1009 1.0895 1.1022 Frc consts -- 6.4498 6.4524 6.5397 IR Inten -- 6.7077 0.4079 9.6774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 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 -0.05 -0.05 0.05 -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 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 13 1 -0.01 -0.02 -0.03 -0.00 -0.00 -0.00 0.00 0.01 0.02 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 -0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 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 0.00 0.00 0.00 0.00 24 1 0.01 0.02 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.01 25 1 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 26 1 0.00 -0.00 0.00 -0.01 0.00 -0.04 -0.00 0.00 -0.00 27 1 0.00 0.00 -0.00 0.62 0.56 -0.54 0.02 0.02 -0.02 28 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.00 0.08 -0.05 0.00 -0.00 -0.00 -0.09 0.01 0.02 30 1 0.25 -0.12 -0.08 -0.03 0.01 0.01 0.73 -0.39 -0.19 31 1 0.22 -0.35 0.53 -0.00 0.00 -0.01 0.03 -0.08 0.12 32 1 -0.47 -0.46 0.13 -0.01 -0.01 0.00 0.34 0.36 -0.11 33 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 -0.02 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.03 -0.04 36 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 37 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 38 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 39 1 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.02 40 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 35 and mass 78.91834 Atom 29 has atomic number 6 and mass 12.00000 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 Atom 40 has atomic number 1 and mass 1.00783 Molecular mass: 283.10614 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3001.367313 5004.947233 6374.820678 X 0.997754 -0.065377 -0.014616 Y 0.064438 0.996265 -0.057478 Z 0.018319 0.056407 0.998240 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02886 0.01731 0.01359 Rotational constants (GHZ): 0.60131 0.36059 0.28310 Zero-point vibrational energy 959042.2 (Joules/Mol) 229.21660 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.04 114.33 140.35 172.27 232.79 (Kelvin) 267.36 268.98 299.51 328.27 402.70 412.19 468.05 471.07 490.53 506.26 567.02 596.02 611.23 642.29 662.00 681.02 732.22 762.45 837.55 872.38 1004.95 1024.17 1116.13 1151.05 1171.91 1203.70 1243.83 1252.94 1280.34 1303.91 1322.05 1336.82 1363.03 1376.96 1387.22 1420.36 1443.46 1481.36 1521.08 1535.78 1545.40 1564.72 1575.35 1580.52 1603.81 1612.47 1646.27 1678.68 1691.79 1695.37 1730.14 1749.22 1793.38 1801.67 1834.25 1859.53 1876.63 1894.88 1904.81 1931.15 1950.51 1958.92 1968.20 1975.78 1995.51 2006.03 2006.81 2009.20 2025.23 2029.47 2036.41 2045.26 2068.80 2075.60 2134.17 2146.93 2172.64 2177.89 2181.47 2184.07 2187.66 2194.55 2201.47 2205.97 2211.03 4342.26 4347.95 4356.72 4365.31 4371.29 4375.07 4380.50 4389.08 4392.09 4401.65 4411.05 4428.33 4433.97 4445.43 4456.41 4458.76 4464.03 4467.32 4474.93 4492.41 4497.93 4537.03 4561.61 4565.87 Zero-point correction= 0.365280 (Hartree/Particle) Thermal correction to Energy= 0.380471 Thermal correction to Enthalpy= 0.381415 Thermal correction to Gibbs Free Energy= 0.323729 Sum of electronic and zero-point Energies= -3157.147505 Sum of electronic and thermal Energies= -3157.132314 Sum of electronic and thermal Enthalpies= -3157.131370 Sum of electronic and thermal Free Energies= -3157.189056 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 238.749 62.446 121.409 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.820 Rotational 0.889 2.981 32.926 Vibrational 236.972 56.484 45.663 Vibration 1 0.596 1.976 4.708 Vibration 2 0.600 1.963 3.904 Vibration 3 0.603 1.951 3.503 Vibration 4 0.609 1.933 3.105 Vibration 5 0.622 1.889 2.529 Vibration 6 0.632 1.859 2.269 Vibration 7 0.632 1.858 2.258 Vibration 8 0.641 1.828 2.060 Vibration 9 0.651 1.798 1.893 Vibration 10 0.680 1.711 1.534 Vibration 11 0.684 1.699 1.495 Vibration 12 0.709 1.625 1.283 Vibration 13 0.711 1.621 1.273 Vibration 14 0.720 1.594 1.208 Vibration 15 0.728 1.571 1.158 Vibration 16 0.761 1.483 0.985 Vibration 17 0.778 1.439 0.912 Vibration 18 0.787 1.416 0.876 Vibration 19 0.806 1.369 0.807 Vibration 20 0.818 1.339 0.766 Vibration 21 0.830 1.309 0.728 Vibration 22 0.864 1.230 0.636 Vibration 23 0.885 1.184 0.587 Vibration 24 0.939 1.070 0.481 Vibration 25 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.124428-148 -148.905081 -342.866619 Total V=0 0.129378D+20 19.111860 44.006683 Vib (Bot) 0.189715-163 -163.721897 -376.983601 Vib (Bot) 1 0.391050D+01 0.592233 1.363666 Vib (Bot) 2 0.259189D+01 0.413616 0.952386 Vib (Bot) 3 0.210488D+01 0.323228 0.744259 Vib (Bot) 4 0.170683D+01 0.232190 0.534637 Vib (Bot) 5 0.124883D+01 0.096502 0.222204 Vib (Bot) 6 0.107867D+01 0.032887 0.075726 Vib (Bot) 7 0.107175D+01 0.030092 0.069288 Vib (Bot) 8 0.954800D+00 -0.020088 -0.046253 Vib (Bot) 9 0.863930D+00 -0.063522 -0.146264 Vib (Bot) 10 0.686953D+00 -0.163073 -0.375489 Vib (Bot) 11 0.668779D+00 -0.174718 -0.402302 Vib (Bot) 12 0.576014D+00 -0.239567 -0.551624 Vib (Bot) 13 0.571592D+00 -0.242914 -0.559330 Vib (Bot) 14 0.544312D+00 -0.264152 -0.608232 Vib (Bot) 15 0.523702D+00 -0.280916 -0.646832 Vib (Bot) 16 0.454205D+00 -0.342748 -0.789207 Vib (Bot) 17 0.425725D+00 -0.370871 -0.853963 Vib (Bot) 18 0.411792D+00 -0.385323 -0.887238 Vib (Bot) 19 0.385257D+00 -0.414249 -0.953845 Vib (Bot) 20 0.369634D+00 -0.432228 -0.995242 Vib (Bot) 21 0.355349D+00 -0.449345 -1.034655 Vib (Bot) 22 0.320379D+00 -0.494336 -1.138251 Vib (Bot) 23 0.301810D+00 -0.520267 -1.197959 Vib (Bot) 24 0.261211D+00 -0.583009 -1.342428 Vib (Bot) 25 0.244659D+00 -0.611439 -1.407890 Vib (V=0) 0.197262D+05 4.295043 9.889702 Vib (V=0) 1 0.444234D+01 0.647612 1.491181 Vib (V=0) 2 0.313967D+01 0.496885 1.144119 Vib (V=0) 3 0.266345D+01 0.425445 0.979623 Vib (V=0) 4 0.227856D+01 0.357660 0.823542 Vib (V=0) 5 0.184520D+01 0.266044 0.612588 Vib (V=0) 6 0.168892D+01 0.227608 0.524087 Vib (V=0) 7 0.168264D+01 0.225991 0.520364 Vib (V=0) 8 0.157780D+01 0.198051 0.456029 Vib (V=0) 9 0.149819D+01 0.175566 0.404255 Vib (V=0) 10 0.134965D+01 0.130221 0.299845 Vib (V=0) 11 0.133502D+01 0.125489 0.288949 Vib (V=0) 12 0.126275D+01 0.101318 0.233294 Vib (V=0) 13 0.125942D+01 0.100170 0.230651 Vib (V=0) 14 0.123910D+01 0.093108 0.214389 Vib (V=0) 15 0.122406D+01 0.087803 0.202174 Vib (V=0) 16 0.117550D+01 0.070223 0.161695 Vib (V=0) 17 0.115669D+01 0.063217 0.145562 Vib (V=0) 18 0.114774D+01 0.059845 0.137798 Vib (V=0) 19 0.113121D+01 0.053542 0.123286 Vib (V=0) 20 0.112180D+01 0.049914 0.114930 Vib (V=0) 21 0.111341D+01 0.046655 0.107428 Vib (V=0) 22 0.109384D+01 0.038953 0.089692 Vib (V=0) 23 0.108403D+01 0.035041 0.080684 Vib (V=0) 24 0.106412D+01 0.026990 0.062148 Vib (V=0) 25 0.105665D+01 0.023931 0.055102 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187231D+09 8.272378 19.047854 Rotational 0.350299D+07 6.544439 15.069127 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047071 0.000014758 -0.000045909 2 6 -0.000003390 0.000000991 0.000044012 3 6 0.000003847 0.000001523 -0.000018556 4 6 -0.000012617 0.000003605 0.000026485 5 6 0.000040473 0.000009916 -0.000032131 6 6 -0.000067331 -0.000080217 0.000047470 7 6 -0.000015888 0.000046826 -0.000020643 8 6 0.000004461 0.000000578 -0.000010287 9 6 0.000006811 -0.000003992 -0.000003038 10 6 -0.000016302 -0.000004545 0.000007887 11 6 0.000000642 0.000002533 -0.000001188 12 1 -0.000002680 -0.000004150 0.000003157 13 1 0.000002498 0.000002903 -0.000001775 14 6 -0.000000828 0.000002176 0.000010689 15 1 0.000000398 0.000000061 -0.000000024 16 1 -0.000002072 0.000000662 -0.000000559 17 6 -0.000006824 -0.000001859 -0.000010575 18 6 0.000003690 0.000001729 -0.000000474 19 1 -0.000000988 0.000002218 0.000002182 20 1 -0.000001332 -0.000001640 -0.000000457 21 1 0.000000963 -0.000000913 0.000002789 22 1 -0.000001156 0.000002506 -0.000001023 23 1 0.000003405 0.000003527 0.000000429 24 1 -0.000000520 -0.000001343 -0.000000542 25 1 0.000000899 0.000004807 0.000006282 26 1 0.000002784 0.000002311 0.000001546 27 1 -0.000002324 -0.000006844 -0.000002127 28 35 0.000015100 0.000006299 -0.000011214 29 6 0.000002982 0.000012297 0.000018110 30 1 -0.000005161 -0.000004635 0.000000333 31 1 -0.000000419 -0.000003908 -0.000002548 32 1 -0.000002817 -0.000002914 -0.000000041 33 1 -0.000000051 0.000001678 -0.000003097 34 1 0.000004296 -0.000001620 -0.000003430 35 1 0.000000319 -0.000002924 -0.000002925 36 1 -0.000000136 0.000001375 0.000003260 37 1 0.000001064 0.000001121 -0.000007200 38 1 0.000002700 -0.000003851 -0.000005554 39 1 0.000004353 -0.000000137 0.000006543 40 1 -0.000005920 -0.000000906 0.000004146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080217 RMS 0.000015535 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044143 RMS 0.000005826 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 --- 0.00128 0.00154 0.00401 0.00445 0.00486 Eigenvalues --- 0.00507 0.00597 0.00760 0.00851 0.01435 Eigenvalues --- 0.01602 0.01683 0.01880 0.02348 0.02739 Eigenvalues --- 0.03172 0.03485 0.03644 0.03724 0.03760 Eigenvalues --- 0.03871 0.03986 0.04005 0.04034 0.04045 Eigenvalues --- 0.04048 0.04084 0.04232 0.04266 0.04491 Eigenvalues --- 0.04515 0.04607 0.04664 0.04920 0.05023 Eigenvalues --- 0.05153 0.05182 0.05397 0.05739 0.05913 Eigenvalues --- 0.06024 0.06400 0.06826 0.07048 0.07206 Eigenvalues --- 0.07278 0.07351 0.07448 0.07591 0.07844 Eigenvalues --- 0.07904 0.07977 0.08274 0.08392 0.08863 Eigenvalues --- 0.09680 0.10170 0.10387 0.10490 0.10741 Eigenvalues --- 0.11351 0.11719 0.13210 0.14528 0.15219 Eigenvalues --- 0.15716 0.15834 0.15975 0.16878 0.17826 Eigenvalues --- 0.18268 0.18855 0.20830 0.21181 0.22323 Eigenvalues --- 0.22637 0.23139 0.24534 0.25232 0.25485 Eigenvalues --- 0.26270 0.26568 0.26965 0.27463 0.27550 Eigenvalues --- 0.28223 0.28541 0.29614 0.30665 0.32211 Eigenvalues --- 0.32579 0.32718 0.32832 0.32916 0.32942 Eigenvalues --- 0.33042 0.33062 0.33202 0.33239 0.33336 Eigenvalues --- 0.33547 0.33630 0.33968 0.33985 0.34097 Eigenvalues --- 0.34203 0.34296 0.34309 0.34411 0.34548 Eigenvalues --- 0.34746 0.35024 0.35493 0.35635 Angle between quadratic step and forces= 73.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048096 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91335 0.00002 0.00000 0.00020 0.00020 2.91356 R2 2.83143 -0.00004 0.00000 -0.00024 -0.00024 2.83119 R3 2.08345 -0.00000 0.00000 -0.00001 -0.00001 2.08344 R4 2.06811 0.00000 0.00000 0.00001 0.00001 2.06812 R5 2.89454 -0.00001 0.00000 -0.00004 -0.00004 2.89450 R6 2.07312 -0.00000 0.00000 -0.00001 -0.00001 2.07311 R7 2.06743 -0.00000 0.00000 -0.00001 -0.00001 2.06743 R8 2.90361 -0.00001 0.00000 -0.00005 -0.00005 2.90357 R9 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R10 2.07007 0.00000 0.00000 0.00002 0.00002 2.07009 R11 2.94723 0.00001 0.00000 0.00016 0.00016 2.94738 R12 2.07486 0.00000 0.00000 -0.00001 -0.00001 2.07485 R13 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R14 2.84008 0.00003 0.00000 0.00014 0.00014 2.84022 R15 2.96312 -0.00000 0.00000 -0.00006 -0.00006 2.96306 R16 2.97531 -0.00001 0.00000 -0.00009 -0.00009 2.97522 R17 2.77831 0.00004 0.00000 0.00019 0.00019 2.77849 R18 4.37777 0.00001 0.00000 0.00038 0.00038 4.37815 R19 2.84807 0.00001 0.00000 0.00010 0.00010 2.84817 R20 2.05873 0.00001 0.00000 0.00002 0.00002 2.05874 R21 3.90531 -0.00001 0.00000 -0.00029 -0.00029 3.90502 R22 2.93182 -0.00000 0.00000 -0.00003 -0.00003 2.93180 R23 2.07142 0.00000 0.00000 0.00000 0.00000 2.07142 R24 2.07808 -0.00000 0.00000 -0.00003 -0.00003 2.07806 R25 2.92851 0.00000 0.00000 -0.00001 -0.00001 2.92851 R26 2.91394 -0.00000 0.00000 0.00001 0.00001 2.91395 R27 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 R28 2.91835 0.00000 0.00000 0.00003 0.00003 2.91838 R29 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 R30 2.06874 0.00000 0.00000 0.00001 0.00001 2.06875 R31 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 R32 2.90697 0.00000 0.00000 -0.00002 -0.00002 2.90695 R33 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 R34 2.07720 0.00000 0.00000 0.00000 0.00000 2.07720 R35 2.89719 0.00001 0.00000 0.00003 0.00003 2.89722 R36 2.89713 -0.00001 0.00000 -0.00003 -0.00003 2.89709 R37 2.07717 0.00000 0.00000 0.00000 0.00000 2.07717 R38 2.07030 0.00000 0.00000 0.00001 0.00001 2.07030 R39 2.07928 0.00000 0.00000 0.00001 0.00001 2.07929 R40 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R41 2.06130 0.00001 0.00000 0.00001 0.00001 2.06131 R42 2.06720 0.00000 0.00000 0.00001 0.00001 2.06721 R43 2.06474 -0.00000 0.00000 -0.00001 -0.00001 2.06473 A1 1.96554 0.00000 0.00000 -0.00001 -0.00001 1.96554 A2 1.90878 -0.00000 0.00000 -0.00009 -0.00009 1.90868 A3 1.95507 -0.00001 0.00000 -0.00010 -0.00010 1.95496 A4 1.83801 0.00000 0.00000 0.00005 0.00005 1.83805 A5 1.93264 0.00000 0.00000 0.00010 0.00010 1.93274 A6 1.85667 0.00000 0.00000 0.00007 0.00007 1.85674 A7 1.94226 -0.00000 0.00000 -0.00001 -0.00001 1.94225 A8 1.88461 -0.00000 0.00000 -0.00010 -0.00010 1.88450 A9 1.90129 -0.00000 0.00000 -0.00008 -0.00008 1.90121 A10 1.92550 0.00000 0.00000 0.00007 0.00007 1.92557 A11 1.93974 0.00000 0.00000 0.00004 0.00004 1.93978 A12 1.86806 0.00000 0.00000 0.00009 0.00009 1.86815 A13 1.95994 0.00001 0.00000 0.00003 0.00003 1.95997 A14 1.91626 -0.00000 0.00000 -0.00001 -0.00001 1.91625 A15 1.91239 -0.00000 0.00000 -0.00002 -0.00002 1.91237 A16 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A17 1.89708 -0.00000 0.00000 -0.00001 -0.00001 1.89707 A18 1.84708 0.00000 0.00000 -0.00000 -0.00000 1.84708 A19 2.00515 -0.00001 0.00000 -0.00006 -0.00006 2.00508 A20 1.90973 0.00001 0.00000 0.00008 0.00008 1.90981 A21 1.91110 0.00000 0.00000 0.00001 0.00001 1.91111 A22 1.87660 0.00000 0.00000 -0.00001 -0.00001 1.87659 A23 1.89320 -0.00000 0.00000 -0.00007 -0.00007 1.89313 A24 1.86263 0.00000 0.00000 0.00006 0.00006 1.86269 A25 1.91068 0.00000 0.00000 -0.00017 -0.00017 1.91051 A26 1.94888 -0.00001 0.00000 -0.00006 -0.00006 1.94882 A27 1.91412 -0.00001 0.00000 -0.00011 -0.00011 1.91401 A28 1.94827 0.00000 0.00000 0.00009 0.00009 1.94835 A29 1.80193 -0.00000 0.00000 0.00016 0.00016 1.80209 A30 1.93445 0.00001 0.00000 0.00010 0.00010 1.93455 A31 2.08944 -0.00001 0.00000 -0.00004 -0.00004 2.08941 A32 2.08257 0.00002 0.00000 0.00015 0.00015 2.08271 A33 1.82043 0.00002 0.00000 0.00023 0.00023 1.82066 A34 2.09716 -0.00002 0.00000 -0.00006 -0.00006 2.09710 A35 1.94262 -0.00001 0.00000 -0.00028 -0.00028 1.94234 A36 2.12679 0.00000 0.00000 -0.00001 -0.00001 2.12677 A37 2.01209 -0.00000 0.00000 -0.00010 -0.00010 2.01199 A38 2.01748 0.00000 0.00000 -0.00001 -0.00001 2.01747 A39 1.98021 -0.00001 0.00000 -0.00006 -0.00006 1.98015 A40 1.79766 0.00001 0.00000 0.00009 0.00009 1.79775 A41 2.03011 0.00000 0.00000 -0.00003 -0.00003 2.03008 A42 1.88340 0.00000 0.00000 -0.00006 -0.00006 1.88335 A43 1.83839 0.00000 0.00000 0.00012 0.00012 1.83851 A44 1.94238 -0.00000 0.00000 -0.00010 -0.00010 1.94228 A45 1.92526 -0.00000 0.00000 0.00001 0.00001 1.92526 A46 1.83128 0.00000 0.00000 0.00008 0.00008 1.83136 A47 1.98628 0.00000 0.00000 -0.00007 -0.00007 1.98621 A48 1.92637 -0.00001 0.00000 -0.00012 -0.00012 1.92625 A49 1.87383 0.00000 0.00000 0.00005 0.00005 1.87388 A50 1.93554 0.00000 0.00000 0.00006 0.00006 1.93559 A51 1.86772 0.00000 0.00000 0.00004 0.00004 1.86775 A52 1.86828 0.00000 0.00000 0.00005 0.00005 1.86833 A53 1.96760 0.00001 0.00000 -0.00001 -0.00001 1.96759 A54 1.99237 -0.00001 0.00000 -0.00005 -0.00005 1.99232 A55 1.84674 0.00000 0.00000 0.00008 0.00008 1.84683 A56 1.91210 -0.00000 0.00000 0.00002 0.00002 1.91212 A57 1.88164 -0.00000 0.00000 -0.00001 -0.00001 1.88163 A58 1.85553 -0.00000 0.00000 -0.00003 -0.00003 1.85551 A59 1.92873 -0.00000 0.00000 -0.00002 -0.00002 1.92871 A60 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A61 1.94109 -0.00000 0.00000 0.00001 0.00001 1.94111 A62 1.86559 0.00000 0.00000 0.00000 0.00000 1.86560 A63 1.90688 0.00000 0.00000 0.00007 0.00007 1.90696 A64 1.89596 -0.00000 0.00000 -0.00007 -0.00007 1.89588 A65 1.90842 -0.00000 0.00000 0.00001 0.00001 1.90843 A66 1.90722 0.00000 0.00000 0.00005 0.00005 1.90727 A67 1.94770 -0.00000 0.00000 -0.00010 -0.00010 1.94759 A68 1.85839 0.00000 0.00000 0.00003 0.00003 1.85842 A69 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A70 1.91265 -0.00000 0.00000 0.00002 0.00002 1.91266 A71 1.93811 0.00000 0.00000 -0.00004 -0.00004 1.93807 A72 1.91196 -0.00000 0.00000 -0.00004 -0.00004 1.91192 A73 1.92733 0.00000 0.00000 0.00003 0.00003 1.92735 A74 1.90925 0.00000 0.00000 0.00005 0.00005 1.90931 A75 1.91712 -0.00000 0.00000 -0.00002 -0.00002 1.91711 A76 1.85832 0.00000 0.00000 0.00002 0.00002 1.85834 A77 1.95399 0.00000 0.00000 0.00008 0.00008 1.95407 A78 1.89834 0.00000 0.00000 -0.00003 -0.00003 1.89831 A79 1.90825 -0.00000 0.00000 -0.00003 -0.00003 1.90822 A80 1.91372 -0.00000 0.00000 -0.00006 -0.00006 1.91366 A81 1.92732 0.00000 0.00000 0.00004 0.00004 1.92736 A82 1.85960 0.00000 0.00000 0.00000 0.00000 1.85960 A83 1.95436 -0.00000 0.00000 0.00001 0.00001 1.95437 A84 1.97282 0.00000 0.00000 -0.00001 -0.00001 1.97281 A85 1.87889 0.00000 0.00000 0.00005 0.00005 1.87895 A86 1.88909 -0.00000 0.00000 -0.00005 -0.00005 1.88904 A87 1.88320 0.00000 0.00000 -0.00002 -0.00002 1.88318 A88 1.88221 -0.00000 0.00000 0.00002 0.00002 1.88223 D1 -0.85937 -0.00000 0.00000 0.00006 0.00006 -0.85932 D2 1.25628 0.00000 0.00000 0.00007 0.00007 1.25634 D3 -3.00396 -0.00000 0.00000 0.00007 0.00007 -3.00389 D4 1.17776 -0.00000 0.00000 0.00005 0.00005 1.17781 D5 -2.98977 0.00000 0.00000 0.00006 0.00006 -2.98972 D6 -0.96682 0.00000 0.00000 0.00006 0.00006 -0.96676 D7 -3.05151 -0.00000 0.00000 0.00001 0.00001 -3.05150 D8 -0.93586 -0.00000 0.00000 0.00002 0.00002 -0.93584 D9 1.08709 -0.00000 0.00000 0.00003 0.00003 1.08712 D10 0.83078 0.00000 0.00000 0.00026 0.00026 0.83104 D11 -2.48960 0.00000 0.00000 0.00060 0.00060 -2.48900 D12 -1.35535 0.00000 0.00000 0.00046 0.00046 -1.35489 D13 -1.24807 0.00000 0.00000 0.00035 0.00035 -1.24772 D14 1.71474 0.00000 0.00000 0.00069 0.00069 1.71543 D15 2.84899 0.00000 0.00000 0.00055 0.00055 2.84954 D16 3.03502 -0.00000 0.00000 0.00020 0.00020 3.03522 D17 -0.28536 -0.00000 0.00000 0.00054 0.00054 -0.28482 D18 0.84889 -0.00000 0.00000 0.00040 0.00040 0.84929 D19 0.92108 -0.00000 0.00000 -0.00012 -0.00012 0.92097 D20 -1.23055 -0.00000 0.00000 -0.00014 -0.00014 -1.23069 D21 3.03108 -0.00000 0.00000 -0.00012 -0.00012 3.03097 D22 -1.17048 0.00000 0.00000 -0.00002 -0.00002 -1.17051 D23 2.96106 0.00000 0.00000 -0.00005 -0.00005 2.96102 D24 0.93952 0.00000 0.00000 -0.00003 -0.00003 0.93949 D25 3.04343 -0.00000 0.00000 -0.00020 -0.00020 3.04323 D26 0.89179 -0.00000 0.00000 -0.00022 -0.00022 0.89157 D27 -1.12975 -0.00000 0.00000 -0.00020 -0.00020 -1.12996 D28 -0.91762 -0.00000 0.00000 -0.00014 -0.00014 -0.91776 D29 1.19469 -0.00000 0.00000 -0.00013 -0.00013 1.19456 D30 -3.05267 0.00000 0.00000 -0.00001 -0.00001 -3.05268 D31 1.22767 -0.00000 0.00000 -0.00012 -0.00012 1.22755 D32 -2.94320 -0.00000 0.00000 -0.00011 -0.00011 -2.94331 D33 -0.90738 0.00000 0.00000 0.00001 0.00001 -0.90737 D34 -3.03641 -0.00000 0.00000 -0.00013 -0.00013 -3.03654 D35 -0.92411 -0.00000 0.00000 -0.00012 -0.00012 -0.92422 D36 1.11172 0.00000 0.00000 0.00000 0.00000 1.11172 D37 0.79798 0.00000 0.00000 0.00033 0.00033 0.79832 D38 2.96449 0.00000 0.00000 0.00028 0.00028 2.96477 D39 -1.16742 0.00001 0.00000 0.00029 0.00029 -1.16713 D40 -1.33235 -0.00000 0.00000 0.00028 0.00028 -1.33208 D41 0.83415 -0.00000 0.00000 0.00022 0.00022 0.83437 D42 2.98543 0.00000 0.00000 0.00023 0.00023 2.98566 D43 2.94266 -0.00000 0.00000 0.00025 0.00025 2.94291 D44 -1.17402 -0.00000 0.00000 0.00019 0.00019 -1.17382 D45 0.97726 0.00000 0.00000 0.00021 0.00021 0.97747 D46 -0.77340 -0.00001 0.00000 -0.00045 -0.00045 -0.77385 D47 2.54849 -0.00001 0.00000 -0.00081 -0.00081 2.54769 D48 1.35352 0.00001 0.00000 -0.00040 -0.00040 1.35312 D49 -2.94026 -0.00000 0.00000 -0.00031 -0.00031 -2.94057 D50 0.38163 -0.00000 0.00000 -0.00067 -0.00067 0.38096 D51 -0.81334 0.00002 0.00000 -0.00026 -0.00026 -0.81360 D52 1.26418 -0.00001 0.00000 -0.00057 -0.00057 1.26361 D53 -1.69711 -0.00002 0.00000 -0.00092 -0.00092 -1.69804 D54 -2.89208 0.00000 0.00000 -0.00052 -0.00052 -2.89260 D55 -3.06189 -0.00000 0.00000 0.00039 0.00039 -3.06150 D56 1.02481 -0.00000 0.00000 0.00042 0.00042 1.02522 D57 -1.00935 0.00000 0.00000 0.00042 0.00042 -1.00892 D58 -0.91666 -0.00000 0.00000 0.00019 0.00019 -0.91647 D59 -3.11315 -0.00000 0.00000 0.00021 0.00021 -3.11294 D60 1.13588 0.00000 0.00000 0.00022 0.00022 1.13610 D61 1.08160 0.00000 0.00000 0.00050 0.00050 1.08210 D62 -1.11489 0.00000 0.00000 0.00053 0.00053 -1.11437 D63 3.13414 0.00001 0.00000 0.00054 0.00054 3.13467 D64 0.85860 0.00000 0.00000 0.00049 0.00049 0.85910 D65 2.99781 -0.00000 0.00000 0.00042 0.00042 2.99823 D66 -1.20856 0.00000 0.00000 0.00048 0.00048 -1.20807 D67 -1.17654 0.00000 0.00000 0.00066 0.00066 -1.17588 D68 0.96266 0.00000 0.00000 0.00059 0.00059 0.96325 D69 3.03949 0.00000 0.00000 0.00064 0.00064 3.04013 D70 3.01837 -0.00000 0.00000 0.00041 0.00041 3.01878 D71 -1.12562 -0.00001 0.00000 0.00034 0.00034 -1.12528 D72 0.95121 -0.00000 0.00000 0.00040 0.00040 0.95161 D73 -2.75078 0.00000 0.00000 0.00014 0.00014 -2.75064 D74 -0.15253 0.00000 0.00000 -0.00012 -0.00012 -0.15265 D75 0.21123 0.00000 0.00000 0.00048 0.00048 0.21171 D76 2.80947 0.00000 0.00000 0.00022 0.00022 2.80969 D77 -0.26515 0.00000 0.00000 0.00024 0.00024 -0.26491 D78 -2.46153 0.00000 0.00000 0.00045 0.00045 -2.46108 D79 1.87265 0.00000 0.00000 0.00032 0.00032 1.87297 D80 -2.86185 0.00000 0.00000 0.00052 0.00052 -2.86132 D81 1.22496 0.00000 0.00000 0.00073 0.00073 1.22570 D82 -0.72405 0.00000 0.00000 0.00061 0.00061 -0.72344 D83 1.35023 -0.00001 0.00000 0.00046 0.00046 1.35069 D84 -0.84614 -0.00000 0.00000 0.00067 0.00067 -0.84548 D85 -2.79516 -0.00001 0.00000 0.00054 0.00054 -2.79462 D86 -0.28212 -0.00000 0.00000 -0.00066 -0.00066 -0.28278 D87 -2.47131 -0.00000 0.00000 -0.00059 -0.00059 -2.47190 D88 1.78135 0.00000 0.00000 -0.00062 -0.00062 1.78073 D89 1.88423 -0.00000 0.00000 -0.00085 -0.00085 1.88338 D90 -0.30495 -0.00000 0.00000 -0.00078 -0.00078 -0.30573 D91 -2.33548 -0.00000 0.00000 -0.00081 -0.00081 -2.33629 D92 -2.37373 -0.00000 0.00000 -0.00081 -0.00081 -2.37453 D93 1.72027 -0.00000 0.00000 -0.00074 -0.00074 1.71954 D94 -0.31025 -0.00000 0.00000 -0.00077 -0.00077 -0.31102 D95 0.87032 0.00001 0.00000 0.00049 0.00049 0.87080 D96 3.10944 0.00001 0.00000 0.00043 0.00043 3.10986 D97 -1.16154 0.00000 0.00000 0.00040 0.00040 -1.16114 D98 3.05462 0.00000 0.00000 0.00032 0.00032 3.05494 D99 -0.98944 0.00000 0.00000 0.00026 0.00026 -0.98918 D100 1.02277 -0.00000 0.00000 0.00023 0.00023 1.02300 D101 -1.19666 0.00000 0.00000 0.00044 0.00044 -1.19622 D102 1.04246 0.00000 0.00000 0.00038 0.00038 1.04284 D103 3.05467 -0.00000 0.00000 0.00035 0.00035 3.05502 D104 -3.08845 -0.00000 0.00000 -0.00035 -0.00035 -3.08880 D105 1.07724 0.00000 0.00000 -0.00030 -0.00030 1.07694 D106 -0.94692 0.00000 0.00000 -0.00027 -0.00027 -0.94719 D107 0.97709 0.00000 0.00000 -0.00022 -0.00022 0.97687 D108 -1.14040 0.00000 0.00000 -0.00017 -0.00017 -1.14057 D109 3.11861 0.00000 0.00000 -0.00013 -0.00013 3.11848 D110 -1.05447 -0.00000 0.00000 -0.00032 -0.00032 -1.05479 D111 3.11123 -0.00000 0.00000 -0.00027 -0.00027 3.11095 D112 1.08706 -0.00000 0.00000 -0.00024 -0.00024 1.08682 D113 -0.93815 0.00000 0.00000 0.00005 0.00005 -0.93810 D114 1.12008 0.00000 0.00000 0.00005 0.00005 1.12013 D115 -3.05922 0.00000 0.00000 -0.00004 -0.00004 -3.05926 D116 3.11971 0.00000 0.00000 0.00009 0.00009 3.11981 D117 -1.10524 -0.00000 0.00000 0.00009 0.00009 -1.10515 D118 0.99864 -0.00000 0.00000 0.00001 0.00001 0.99865 D119 1.09091 0.00000 0.00000 0.00011 0.00011 1.09102 D120 -3.13405 0.00000 0.00000 0.00010 0.00010 -3.13394 D121 -1.03016 0.00000 0.00000 0.00002 0.00002 -1.03014 D122 -3.12637 -0.00000 0.00000 -0.00016 -0.00016 -3.12653 D123 1.12903 -0.00000 0.00000 -0.00022 -0.00022 1.12881 D124 -0.98906 -0.00000 0.00000 -0.00022 -0.00022 -0.98927 D125 1.02304 0.00000 0.00000 -0.00019 -0.00019 1.02285 D126 -1.00474 0.00000 0.00000 -0.00026 -0.00026 -1.00500 D127 -3.12283 0.00000 0.00000 -0.00025 -0.00025 -3.12308 D128 -1.00620 0.00000 0.00000 -0.00019 -0.00019 -1.00639 D129 -3.03398 -0.00000 0.00000 -0.00026 -0.00026 -3.03424 D130 1.13112 0.00000 0.00000 -0.00025 -0.00025 1.13087 D131 0.95106 0.00000 0.00000 0.00019 0.00019 0.95125 D132 -1.15973 0.00000 0.00000 0.00017 0.00017 -1.15956 D133 3.08213 0.00000 0.00000 0.00016 0.00016 3.08229 D134 3.07754 0.00000 0.00000 0.00013 0.00013 3.07768 D135 0.96675 -0.00000 0.00000 0.00012 0.00012 0.96687 D136 -1.07457 -0.00000 0.00000 0.00011 0.00011 -1.07446 D137 -1.16388 0.00000 0.00000 0.00018 0.00018 -1.16370 D138 3.00852 0.00000 0.00000 0.00016 0.00016 3.00868 D139 0.96719 0.00000 0.00000 0.00015 0.00015 0.96735 D140 -0.94871 -0.00000 0.00000 -0.00001 -0.00001 -0.94872 D141 1.15988 0.00000 0.00000 -0.00004 -0.00004 1.15984 D142 -3.07937 0.00000 0.00000 -0.00005 -0.00005 -3.07942 D143 1.16367 -0.00000 0.00000 -0.00005 -0.00005 1.16362 D144 -3.01092 -0.00000 0.00000 -0.00008 -0.00008 -3.01100 D145 -0.96699 -0.00000 0.00000 -0.00009 -0.00009 -0.96708 D146 -3.08571 -0.00000 0.00000 -0.00000 -0.00000 -3.08572 D147 -0.97712 -0.00000 0.00000 -0.00004 -0.00004 -0.97715 D148 1.06682 0.00000 0.00000 -0.00005 -0.00005 1.06677 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002489 0.001800 NO RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-6.235909D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5418 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4982 -DE/DX = 0.0 ! ! R3 R(1,39) 1.1025 -DE/DX = 0.0 ! ! R4 R(1,40) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5317 -DE/DX = 0.0 ! ! R6 R(2,37) 1.097 -DE/DX = 0.0 ! ! R7 R(2,38) 1.094 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5365 -DE/DX = 0.0 ! ! R9 R(3,35) 1.097 -DE/DX = 0.0 ! ! R10 R(3,36) 1.0954 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5597 -DE/DX = 0.0 ! ! R12 R(4,33) 1.098 -DE/DX = 0.0 ! ! R13 R(4,34) 1.0932 -DE/DX = 0.0 ! ! R14 R(5,6) 1.503 -DE/DX = 0.0 ! ! R15 R(5,10) 1.568 -DE/DX = 0.0 ! ! R16 R(5,29) 1.5744 -DE/DX = 0.0 ! ! R17 R(6,7) 1.4703 -DE/DX = 0.0 ! ! R18 R(6,28) 2.3168 -DE/DX = 0.0 ! ! R19 R(7,8) 1.5072 -DE/DX = 0.0 ! ! R20 R(7,27) 1.0894 -DE/DX = 0.0 ! ! R21 R(7,28) 2.0664 -DE/DX = 0.0 ! ! R22 R(8,9) 1.5514 -DE/DX = 0.0 ! ! R23 R(8,25) 1.0961 -DE/DX = 0.0 ! ! R24 R(8,26) 1.0997 -DE/DX = 0.0 ! ! R25 R(9,10) 1.5497 -DE/DX = 0.0 ! ! R26 R(9,18) 1.542 -DE/DX = 0.0 ! ! R27 R(9,24) 1.0981 -DE/DX = 0.0 ! ! R28 R(10,11) 1.5443 -DE/DX = 0.0 ! ! R29 R(10,23) 1.0989 -DE/DX = 0.0 ! ! R30 R(11,12) 1.0947 -DE/DX = 0.0 ! ! R31 R(11,13) 1.0983 -DE/DX = 0.0 ! ! R32 R(11,14) 1.5383 -DE/DX = 0.0 ! ! R33 R(14,15) 1.0956 -DE/DX = 0.0 ! ! R34 R(14,16) 1.0992 -DE/DX = 0.0 ! ! R35 R(14,17) 1.5331 -DE/DX = 0.0 ! ! R36 R(17,18) 1.5331 -DE/DX = 0.0 ! ! R37 R(17,21) 1.0992 -DE/DX = 0.0 ! ! R38 R(17,22) 1.0956 -DE/DX = 0.0 ! ! R39 R(18,19) 1.1003 -DE/DX = 0.0 ! ! R40 R(18,20) 1.0974 -DE/DX = 0.0 ! ! R41 R(29,30) 1.0908 -DE/DX = 0.0 ! ! R42 R(29,31) 1.0939 -DE/DX = 0.0 ! ! R43 R(29,32) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6169 -DE/DX = 0.0 ! ! A2 A(2,1,39) 109.3594 -DE/DX = 0.0 ! ! A3 A(2,1,40) 112.0112 -DE/DX = 0.0 ! ! A4 A(6,1,39) 105.3127 -DE/DX = 0.0 ! ! A5 A(6,1,40) 110.7377 -DE/DX = 0.0 ! ! A6 A(39,1,40) 106.3834 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2829 -DE/DX = 0.0 ! ! A8 A(1,2,37) 107.974 -DE/DX = 0.0 ! ! A9 A(1,2,38) 108.9313 -DE/DX = 0.0 ! ! A10 A(3,2,37) 110.3269 -DE/DX = 0.0 ! ! A11 A(3,2,38) 111.1412 -DE/DX = 0.0 ! ! A12 A(37,2,38) 107.037 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.2981 -DE/DX = 0.0 ! ! A14 A(2,3,35) 109.7931 -DE/DX = 0.0 ! ! A15 A(2,3,36) 109.5708 -DE/DX = 0.0 ! ! A16 A(4,3,35) 110.4405 -DE/DX = 0.0 ! ! A17 A(4,3,36) 108.694 -DE/DX = 0.0 ! ! A18 A(35,3,36) 105.8296 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.8829 -DE/DX = 0.0 ! ! A20 A(3,4,33) 109.4241 -DE/DX = 0.0 ! ! A21 A(3,4,34) 109.4986 -DE/DX = 0.0 ! ! A22 A(5,4,33) 107.5206 -DE/DX = 0.0 ! ! A23 A(5,4,34) 108.4684 -DE/DX = 0.0 ! ! A24 A(33,4,34) 106.7242 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.464 -DE/DX = 0.0 ! ! A26 A(4,5,10) 111.6594 -DE/DX = 0.0 ! ! A27 A(4,5,29) 109.6648 -DE/DX = 0.0 ! ! A28 A(6,5,10) 111.6325 -DE/DX = 0.0 ! ! A29 A(6,5,29) 103.2521 -DE/DX = 0.0 ! ! A30 A(10,5,29) 110.8414 -DE/DX = 0.0 ! ! A31 A(1,6,5) 119.7143 -DE/DX = 0.0 ! ! A32 A(1,6,7) 119.3307 -DE/DX = 0.0 ! ! A33 A(1,6,28) 104.3163 -DE/DX = 0.0 ! ! A34 A(5,6,7) 120.1549 -DE/DX = 0.0 ! ! A35 A(5,6,28) 111.2879 -DE/DX = 0.0 ! ! A36 A(6,7,8) 121.8552 -DE/DX = 0.0 ! ! A37 A(6,7,27) 115.2785 -DE/DX = 0.0 ! ! A38 A(8,7,27) 115.5924 -DE/DX = 0.0 ! ! A39 A(8,7,28) 113.454 -DE/DX = 0.0 ! ! A40 A(27,7,28) 103.0035 -DE/DX = 0.0 ! ! A41 A(7,8,9) 116.3148 -DE/DX = 0.0 ! ! A42 A(7,8,25) 107.9078 -DE/DX = 0.0 ! ! A43 A(7,8,26) 105.3391 -DE/DX = 0.0 ! ! A44 A(9,8,25) 111.2846 -DE/DX = 0.0 ! ! A45 A(9,8,26) 110.3094 -DE/DX = 0.0 ! ! A46 A(25,8,26) 104.9291 -DE/DX = 0.0 ! ! A47 A(8,9,10) 113.8016 -DE/DX = 0.0 ! ! A48 A(8,9,18) 110.3659 -DE/DX = 0.0 ! ! A49 A(8,9,24) 107.3653 -DE/DX = 0.0 ! ! A50 A(10,9,18) 110.9014 -DE/DX = 0.0 ! ! A51 A(10,9,24) 107.0145 -DE/DX = 0.0 ! ! A52 A(18,9,24) 107.0477 -DE/DX = 0.0 ! ! A53 A(5,10,9) 112.7347 -DE/DX = 0.0 ! ! A54 A(5,10,11) 114.1515 -DE/DX = 0.0 ! ! A55 A(5,10,23) 105.8153 -DE/DX = 0.0 ! ! A56 A(9,10,11) 109.5564 -DE/DX = 0.0 ! ! A57 A(9,10,23) 107.8094 -DE/DX = 0.0 ! ! A58 A(11,10,23) 106.3126 -DE/DX = 0.0 ! ! A59 A(10,11,12) 110.5071 -DE/DX = 0.0 ! ! A60 A(10,11,13) 110.2216 -DE/DX = 0.0 ! ! A61 A(10,11,14) 111.2174 -DE/DX = 0.0 ! ! A62 A(12,11,13) 106.8907 -DE/DX = 0.0 ! ! A63 A(12,11,14) 109.2605 -DE/DX = 0.0 ! ! A64 A(13,11,14) 108.626 -DE/DX = 0.0 ! ! A65 A(11,14,15) 109.3448 -DE/DX = 0.0 ! ! A66 A(11,14,16) 109.2788 -DE/DX = 0.0 ! ! A67 A(11,14,17) 111.5889 -DE/DX = 0.0 ! ! A68 A(15,14,16) 106.4795 -DE/DX = 0.0 ! ! A69 A(15,14,17) 110.423 -DE/DX = 0.0 ! ! A70 A(16,14,17) 109.5876 -DE/DX = 0.0 ! ! A71 A(14,17,18) 111.0431 -DE/DX = 0.0 ! ! A72 A(14,17,21) 109.5449 -DE/DX = 0.0 ! ! A73 A(14,17,22) 110.4293 -DE/DX = 0.0 ! ! A74 A(18,17,21) 109.3952 -DE/DX = 0.0 ! ! A75 A(18,17,22) 109.8421 -DE/DX = 0.0 ! ! A76 A(21,17,22) 106.475 -DE/DX = 0.0 ! ! A77 A(9,18,17) 111.9598 -DE/DX = 0.0 ! ! A78 A(9,18,19) 108.765 -DE/DX = 0.0 ! ! A79 A(9,18,20) 109.333 -DE/DX = 0.0 ! ! A80 A(17,18,19) 109.6446 -DE/DX = 0.0 ! ! A81 A(17,18,20) 110.4296 -DE/DX = 0.0 ! ! A82 A(19,18,20) 106.5473 -DE/DX = 0.0 ! ! A83 A(5,29,30) 111.9771 -DE/DX = 0.0 ! ! A84 A(5,29,31) 113.0335 -DE/DX = 0.0 ! ! A85 A(5,29,32) 107.6559 -DE/DX = 0.0 ! ! A86 A(30,29,31) 108.2341 -DE/DX = 0.0 ! ! A87 A(30,29,32) 107.8981 -DE/DX = 0.0 ! ! A88 A(31,29,32) 107.844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -49.2353 -DE/DX = 0.0 ! ! D2 D(6,1,2,37) 71.9831 -DE/DX = 0.0 ! ! D3 D(6,1,2,38) -172.1102 -DE/DX = 0.0 ! ! D4 D(39,1,2,3) 67.4835 -DE/DX = 0.0 ! ! D5 D(39,1,2,37) -171.2981 -DE/DX = 0.0 ! ! D6 D(39,1,2,38) -55.3914 -DE/DX = 0.0 ! ! D7 D(40,1,2,3) -174.838 -DE/DX = 0.0 ! ! D8 D(40,1,2,37) -53.6196 -DE/DX = 0.0 ! ! D9 D(40,1,2,38) 62.2871 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 47.6152 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -142.6092 -DE/DX = 0.0 ! ! D12 D(2,1,6,28) -77.6293 -DE/DX = 0.0 ! ! D13 D(39,1,6,5) -71.4889 -DE/DX = 0.0 ! ! D14 D(39,1,6,7) 98.2867 -DE/DX = 0.0 ! ! D15 D(39,1,6,28) 163.2666 -DE/DX = 0.0 ! ! D16 D(40,1,6,5) 173.9053 -DE/DX = 0.0 ! ! D17 D(40,1,6,7) -16.3191 -DE/DX = 0.0 ! ! D18 D(40,1,6,28) 48.6608 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 52.7676 -DE/DX = 0.0 ! ! D20 D(1,2,3,35) -70.5135 -DE/DX = 0.0 ! ! D21 D(1,2,3,36) 173.6615 -DE/DX = 0.0 ! ! D22 D(37,2,3,4) -67.065 -DE/DX = 0.0 ! ! D23 D(37,2,3,35) 169.6539 -DE/DX = 0.0 ! ! D24 D(37,2,3,36) 53.8289 -DE/DX = 0.0 ! ! D25 D(38,2,3,4) 174.3643 -DE/DX = 0.0 ! ! D26 D(38,2,3,35) 51.0832 -DE/DX = 0.0 ! ! D27 D(38,2,3,36) -64.7417 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -52.5836 -DE/DX = 0.0 ! ! D29 D(2,3,4,33) 68.4432 -DE/DX = 0.0 ! ! D30 D(2,3,4,34) -174.9056 -DE/DX = 0.0 ! ! D31 D(35,3,4,5) 70.3337 -DE/DX = 0.0 ! ! D32 D(35,3,4,33) -168.6395 -DE/DX = 0.0 ! ! D33 D(35,3,4,34) -51.9883 -DE/DX = 0.0 ! ! D34 D(36,3,4,5) -173.9809 -DE/DX = 0.0 ! ! D35 D(36,3,4,33) -52.9541 -DE/DX = 0.0 ! ! D36 D(36,3,4,34) 63.6971 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 45.7403 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) 169.8687 -DE/DX = 0.0 ! ! D39 D(3,4,5,29) -66.8714 -DE/DX = 0.0 ! ! D40 D(33,4,5,6) -76.3224 -DE/DX = 0.0 ! ! D41 D(33,4,5,10) 47.806 -DE/DX = 0.0 ! ! D42 D(33,4,5,29) 171.0659 -DE/DX = 0.0 ! ! D43 D(34,4,5,6) 168.6164 -DE/DX = 0.0 ! ! D44 D(34,4,5,10) -67.2551 -DE/DX = 0.0 ! ! D45 D(34,4,5,29) 56.0048 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -44.3381 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) 145.9716 -DE/DX = 0.0 ! ! D48 D(4,5,6,28) 77.5281 -DE/DX = 0.0 ! ! D49 D(10,5,6,1) -168.4823 -DE/DX = 0.0 ! ! D50 D(10,5,6,7) 21.8274 -DE/DX = 0.0 ! ! D51 D(10,5,6,28) -46.6161 -DE/DX = 0.0 ! ! D52 D(29,5,6,1) 72.3998 -DE/DX = 0.0 ! ! D53 D(29,5,6,7) -97.2905 -DE/DX = 0.0 ! ! D54 D(29,5,6,28) -165.734 -DE/DX = 0.0 ! ! D55 D(4,5,10,9) -175.411 -DE/DX = 0.0 ! ! D56 D(4,5,10,11) 58.7409 -DE/DX = 0.0 ! ! D57 D(4,5,10,23) -57.8071 -DE/DX = 0.0 ! ! D58 D(6,5,10,9) -52.51 -DE/DX = 0.0 ! ! D59 D(6,5,10,11) -178.3581 -DE/DX = 0.0 ! ! D60 D(6,5,10,23) 65.0939 -DE/DX = 0.0 ! ! D61 D(29,5,10,9) 61.9996 -DE/DX = 0.0 ! ! D62 D(29,5,10,11) -63.8485 -DE/DX = 0.0 ! ! D63 D(29,5,10,23) 179.6035 -DE/DX = 0.0 ! ! D64 D(4,5,29,30) 49.2227 -DE/DX = 0.0 ! ! D65 D(4,5,29,31) 171.7859 -DE/DX = 0.0 ! ! D66 D(4,5,29,32) -69.2175 -DE/DX = 0.0 ! ! D67 D(6,5,29,30) -67.3731 -DE/DX = 0.0 ! ! D68 D(6,5,29,31) 55.1901 -DE/DX = 0.0 ! ! D69 D(6,5,29,32) 174.1868 -DE/DX = 0.0 ! ! D70 D(10,5,29,30) 172.9632 -DE/DX = 0.0 ! ! D71 D(10,5,29,31) -64.4736 -DE/DX = 0.0 ! ! D72 D(10,5,29,32) 54.523 -DE/DX = 0.0 ! ! D73 D(1,6,7,8) -157.5998 -DE/DX = 0.0 ! ! D74 D(1,6,7,27) -8.746 -DE/DX = 0.0 ! ! D75 D(5,6,7,8) 12.1299 -DE/DX = 0.0 ! ! D76 D(5,6,7,27) 160.9837 -DE/DX = 0.0 ! ! D77 D(6,7,8,9) -15.1784 -DE/DX = 0.0 ! ! D78 D(6,7,8,25) -141.0094 -DE/DX = 0.0 ! ! D79 D(6,7,8,26) 107.3132 -DE/DX = 0.0 ! ! D80 D(27,7,8,9) -163.9418 -DE/DX = 0.0 ! ! D81 D(27,7,8,25) 70.2272 -DE/DX = 0.0 ! ! D82 D(27,7,8,26) -41.4502 -DE/DX = 0.0 ! ! D83 D(28,7,8,9) 77.3886 -DE/DX = 0.0 ! ! D84 D(28,7,8,25) -48.4424 -DE/DX = 0.0 ! ! D85 D(28,7,8,26) -160.1198 -DE/DX = 0.0 ! ! D86 D(7,8,9,10) -16.2023 -DE/DX = 0.0 ! ! D87 D(7,8,9,18) -141.6292 -DE/DX = 0.0 ! ! D88 D(7,8,9,24) 102.0283 -DE/DX = 0.0 ! ! D89 D(25,8,9,10) 107.9096 -DE/DX = 0.0 ! ! D90 D(25,8,9,18) -17.5173 -DE/DX = 0.0 ! ! D91 D(25,8,9,24) -133.8598 -DE/DX = 0.0 ! ! D92 D(26,8,9,10) -136.0508 -DE/DX = 0.0 ! ! D93 D(26,8,9,18) 98.5223 -DE/DX = 0.0 ! ! D94 D(26,8,9,24) -17.8202 -DE/DX = 0.0 ! ! D95 D(8,9,10,5) 49.8934 -DE/DX = 0.0 ! ! D96 D(8,9,10,11) 178.182 -DE/DX = 0.0 ! ! D97 D(8,9,10,23) -66.5285 -DE/DX = 0.0 ! ! D98 D(18,9,10,5) 175.0354 -DE/DX = 0.0 ! ! D99 D(18,9,10,11) -56.676 -DE/DX = 0.0 ! ! D100 D(18,9,10,23) 58.6134 -DE/DX = 0.0 ! ! D101 D(24,9,10,5) -68.5385 -DE/DX = 0.0 ! ! D102 D(24,9,10,11) 59.7501 -DE/DX = 0.0 ! ! D103 D(24,9,10,23) 175.0395 -DE/DX = 0.0 ! ! D104 D(8,9,18,17) -176.9754 -DE/DX = 0.0 ! ! D105 D(8,9,18,19) 61.7042 -DE/DX = 0.0 ! ! D106 D(8,9,18,20) -54.2701 -DE/DX = 0.0 ! ! D107 D(10,9,18,17) 55.9705 -DE/DX = 0.0 ! ! D108 D(10,9,18,19) -65.3499 -DE/DX = 0.0 ! ! D109 D(10,9,18,20) 178.6758 -DE/DX = 0.0 ! ! D110 D(24,9,18,17) -60.4351 -DE/DX = 0.0 ! ! D111 D(24,9,18,19) 178.2445 -DE/DX = 0.0 ! ! D112 D(24,9,18,20) 62.2701 -DE/DX = 0.0 ! ! D113 D(5,10,11,12) -53.749 -DE/DX = 0.0 ! ! D114 D(5,10,11,13) 64.1787 -DE/DX = 0.0 ! ! D115 D(5,10,11,14) -175.2824 -DE/DX = 0.0 ! ! D116 D(9,10,11,12) 178.7518 -DE/DX = 0.0 ! ! D117 D(9,10,11,13) -63.3206 -DE/DX = 0.0 ! ! D118 D(9,10,11,14) 57.2183 -DE/DX = 0.0 ! ! D119 D(23,10,11,12) 62.5106 -DE/DX = 0.0 ! ! D120 D(23,10,11,13) -179.5617 -DE/DX = 0.0 ! ! D121 D(23,10,11,14) -59.0229 -DE/DX = 0.0 ! ! D122 D(10,11,14,15) -179.137 -DE/DX = 0.0 ! ! D123 D(10,11,14,16) 64.6759 -DE/DX = 0.0 ! ! D124 D(10,11,14,17) -56.6811 -DE/DX = 0.0 ! ! D125 D(12,11,14,15) 58.6051 -DE/DX = 0.0 ! ! D126 D(12,11,14,16) -57.5821 -DE/DX = 0.0 ! ! D127 D(12,11,14,17) -178.939 -DE/DX = 0.0 ! ! D128 D(13,11,14,15) -57.6619 -DE/DX = 0.0 ! ! D129 D(13,11,14,16) -173.8491 -DE/DX = 0.0 ! ! D130 D(13,11,14,17) 64.7939 -DE/DX = 0.0 ! ! D131 D(11,14,17,18) 54.5026 -DE/DX = 0.0 ! ! D132 D(11,14,17,21) -66.4377 -DE/DX = 0.0 ! ! D133 D(11,14,17,22) 176.6024 -DE/DX = 0.0 ! ! D134 D(15,14,17,18) 176.3379 -DE/DX = 0.0 ! ! D135 D(15,14,17,21) 55.3976 -DE/DX = 0.0 ! ! D136 D(15,14,17,22) -61.5623 -DE/DX = 0.0 ! ! D137 D(16,14,17,18) -66.6749 -DE/DX = 0.0 ! ! D138 D(16,14,17,21) 172.3848 -DE/DX = 0.0 ! ! D139 D(16,14,17,22) 55.4249 -DE/DX = 0.0 ! ! D140 D(14,17,18,9) -54.3577 -DE/DX = 0.0 ! ! D141 D(14,17,18,19) 66.4541 -DE/DX = 0.0 ! ! D142 D(14,17,18,20) -176.4379 -DE/DX = 0.0 ! ! D143 D(21,17,18,9) 66.6708 -DE/DX = 0.0 ! ! D144 D(21,17,18,19) -172.5174 -DE/DX = 0.0 ! ! D145 D(21,17,18,20) -55.4094 -DE/DX = 0.0 ! ! D146 D(22,17,18,9) -176.7985 -DE/DX = 0.0 ! ! D147 D(22,17,18,19) -55.9866 -DE/DX = 0.0 ! ! D148 D(22,17,18,20) 61.1214 -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 0.147464D+01 0.374815D+01 0.125025D+02 x -0.583582D+00 -0.148332D+01 -0.494782D+01 y -0.127997D+01 -0.325336D+01 -0.108521D+02 z -0.442331D+00 -0.112429D+01 -0.375024D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.163819D+03 0.242754D+02 0.270100D+02 aniso 0.336134D+02 0.498099D+01 0.554210D+01 xx 0.171621D+03 0.254316D+02 0.282964D+02 yx 0.711946D+01 0.105499D+01 0.117384D+01 yy 0.163200D+03 0.241838D+02 0.269081D+02 zx -0.568501D+01 -0.842431D+00 -0.937331D+00 zy -0.154007D+02 -0.228215D+01 -0.253923D+01 zz 0.156635D+03 0.232109D+02 0.258256D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.21878071 -0.12872442 0.04656115 6 -1.12031922 2.33521432 -0.74302987 6 0.63764315 4.03751152 -2.28902768 6 1.82181321 2.64109705 -4.54263251 6 3.16974009 0.10962274 -3.86374766 6 1.51605204 -1.40611072 -2.12193747 6 1.50462648 -4.18038871 -2.27109488 6 3.46169113 -5.61356391 -3.76355485 6 5.04763087 -4.04743017 -5.66818417 6 3.89776035 -1.42698054 -6.29045401 6 5.66062363 0.00260278 -8.12495467 1 4.85497233 1.84318455 -8.61779368 1 7.49247763 0.36882165 -7.22050819 6 6.11401319 -1.52714918 -10.55492970 1 7.39196614 -0.47561744 -11.79885767 1 4.32096573 -1.72607508 -11.58457069 6 7.19809420 -4.15087475 -9.97652805 6 5.51587231 -5.58131457 -8.10107890 1 3.68350212 -6.00502303 -8.98781408 1 6.36977441 -7.40597210 -7.60872410 1 9.10645542 -3.95424288 -9.18020584 1 7.39959762 -5.24975907 -11.71950588 1 2.11958267 -1.74096919 -7.31592959 1 6.90039316 -3.70632187 -4.79814963 1 2.51349459 -7.19963755 -4.69953473 1 4.69994876 -6.49216810 -2.34467913 1 0.77013676 -5.14732911 -0.60859280 35 -1.72359330 -3.37136775 -4.31450008 6 5.57506705 0.66935241 -2.20436040 1 5.15030883 1.93212903 -0.63148645 1 6.44808285 -1.04242171 -1.44212722 1 6.96475482 1.60455709 -3.41155212 1 0.34837571 2.20950145 -5.93825095 1 3.18525043 3.87756738 -5.48080356 1 2.11596154 4.81794880 -1.06303153 1 -0.42359345 5.66607611 -3.00090033 1 -2.79264682 1.82590427 -1.85736964 1 -1.79539492 3.30521032 0.95333563 1 1.73141360 0.31325897 1.40941126 1 -1.06548250 -1.43641927 1.00450762 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.147464D+01 0.374815D+01 0.125025D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.147464D+01 0.374815D+01 0.125025D+02 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 0.163819D+03 0.242754D+02 0.270100D+02 aniso 0.336134D+02 0.498099D+01 0.554210D+01 xx 0.166113D+03 0.246154D+02 0.273883D+02 yx -0.169319D+01 -0.250906D+00 -0.279170D+00 yy 0.165892D+03 0.245827D+02 0.273520D+02 zx -0.143023D+02 -0.211939D+01 -0.235814D+01 zy 0.124447D+02 0.184412D+01 0.205186D+01 zz 0.159450D+03 0.236281D+02 0.262898D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\Freq\RB3LYP\6-31G(d)\C15H24Br1(1+)\BESSELMAN\24- Dec-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C15H24Br(+1) cholesterol bromonium from below\\1,1\C,0.074 075156,-0.023339583,-0.1123336602\C,-0.0392817892,-0.0216061116,1.4251 732658\C,1.3407122907,0.0639494052,2.0843207543\C,2.1685406528,1.24417 59712,1.5526473303\C,2.2997463859,1.3070835903,-0.0001560871\C,0.95336 43996,1.0754987788,-0.6265296389\C,0.5913527405,1.7628439105,-1.874745 7686\C,1.6143650871,2.4935644389,-2.7059815839\C,2.9703605397,2.798195 5364,-2.0164257116\C,2.9319200874,2.6617932805,-0.4732176066\C,4.33647 95582,2.9398538427,0.1054347802\H,4.32209158,2.8693778844,1.1978018157 \H,5.0508669751,2.1867937394,-0.253544359\C,4.8424762465,4.3329425134, -0.3064477589\H,5.8448059079,4.4916570018,0.1063648761\H,4.195761315,5 .1008605105,0.14111807\C,4.8590255139,4.499422636,-1.8304196595\C,3.48 33032377,4.191467938,-2.4328531971\H,2.7569276389,4.9492556354,-2.1029 8349\H,3.5224763792,4.2518764329,-3.5279337197\H,5.6079510325,3.823058 8483,-2.2661531184\H,5.1641661998,5.5163186604,-2.1006937104\H,2.27516 42252,3.4513185348,-0.0822777627\H,3.6981744727,2.0636046787,-2.385855 0235\H,1.1472826223,3.4089455225,-3.0873579288\H,1.770681973,1.8641742 532,-3.5940796383\H,-0.2338656901,1.3170560059,-2.4289568637\Br,-0.370 0801362,2.972833715,-0.5027381822\C,3.1500006675,0.0840204263,-0.51018 13413\H,2.7994923728,-0.8599889343,-0.090873165\H,3.1573364413,-0.0073 195561,-1.6002531425\H,4.1803748863,0.2361182367,-0.1800309164\H,1.714 6882474,2.1872693676,1.8845024797\H,3.1724852444,1.2093503077,1.983970 7702\H,1.881137623,-0.8795275482,1.9385982744\H,1.2235923472,0.1769897 647,3.1675960521\H,-0.6554746132,0.8373913732,1.7183362621\H,-0.573095 1784,-0.9221961797,1.7428205616\H,0.5544848979,-0.9591736633,-0.442424 4054\H,-0.9071207708,0.0071782302,-0.5960916523\\Version=ES64L-G16RevC .01\State=1-A\HF=-3157.512785\RMSD=4.049e-09\RMSF=1.553e-05\ZeroPoint= 0.3652799\Thermal=0.3804707\ETot=-3157.1323143\HTot=-3157.1313701\GTot =-3157.1890555\Dipole=-0.5835825,-1.2799721,-0.4423311\DipoleDeriv=-0. 0166178,-0.0421044,0.0202394,-0.0858114,-0.2815684,0.1118423,0.0141722 ,0.1060928,-0.0844533,0.0641516,-0.0580602,0.012483,-0.024785,0.095781 ,0.0247473,-0.0349801,-0.1375264,0.2411846,0.1212863,-0.0218997,0.0149 616,-0.012475,0.144672,-0.0344597,0.0047567,0.0776335,-0.0252869,0.020 1869,-0.0129855,-0.0314519,-0.0766233,0.042679,0.0167926,0.0466731,-0. 0626924,0.2075394,-0.3621803,0.0911879,-0.0679806,0.2813078,-0.1163398 ,0.0617269,0.0217723,0.0125256,-0.0758768,0.8963413,-0.3952306,0.22070 53,-0.3960443,0.9459593,-0.4089176,0.205785,-0.1755905,-0.0124729,0.21 83215,0.0917706,-0.3856327,-0.0015624,-0.0613407,0.2709072,-0.283303,- 0.0250661,0.6191655,0.0321928,-0.0403193,0.0382651,-0.0367,0.0314729,0 .0190969,0.1241142,0.0489541,-0.1506469,0.1262346,-0.0251017,-0.015067 4,-0.0507107,0.0361028,0.0832875,0.018816,0.0207956,0.0507532,0.059079 9,0.0470725,-0.0512958,0.0349426,0.0804958,-0.0276131,-0.0726589,-0.03 80485,0.0399028,0.1245543,-0.0296763,0.0102891,-0.1068696,0.0338759,0. 0388733,0.016068,0.0782073,0.0681933,0.0244597,-0.0092379,0.0098979,0. 0072503,0.0354107,0.0418222,-0.0065191,0.0450895,-0.1429245,-0.0278886 ,0.0467611,0.0102386,0.0680579,-0.0781511,-0.0356014,0.0336582,-0.0716 487,0.0209468,0.0829853,-0.0441978,-0.0232268,0.0653504,0.1791168,0.00 48554,-0.0266541,-0.0183406,0.1079775,-0.1128491,-0.0679367,-0.0714955 ,-0.0536975,0.0167746,0.0130464,-0.0646414,0.0008139,-0.0053146,-0.022 1412,0.1043038,0.0788518,0.0364941,-0.0625642,-0.0271227,0.0522919,-0. 0143661,-0.0198414,0.134671,0.0054424,-0.023375,-0.0903093,0.0717274,0 .0401482,-0.0059849,0.0100776,0.0906592,0.0934894,-0.0189356,-0.006558 1,0.0396261,0.1639711,-0.0431656,-0.0529923,0.0176606,0.0976522,-0.096 0822,0.0685436,0.0251137,0.0356558,-0.0379648,-0.01416,0.0569311,-0.05 4541,0.0244907,0.0254767,-0.0193716,-0.0307516,-0.035005,0.015636,-0.0 001354,-0.0120409,0.0380539,-0.1573553,-0.0494502,0.0512328,0.0236799, 0.1174818,-0.023801,-0.0738738,0.0165059,-0.0431761,-0.0211189,0.00555 22,-0.0624108,0.0064471,-0.0894926,-0.1072049,0.0631039,0.0071835,0.05 14201,0.0136781,-0.0435767,0.0429038,0.0350451,0.0511604,-0.0408134,-0 .0212825,0.0423325,0.0012215,-0.0073065,-0.058209,0.0509094,0.0131135, 0.0643025,-0.0545945,-0.0352264,-0.0031213,-0.0159868,0.0115431,0.0025 8,0.0263212,0.0050091,0.0415072,0.014302,0.0563953,-0.0144862,-0.00796 18,0.0951145,-0.0125427,-0.0231895,0.0676203,-0.0544548,0.0265481,-0.0 475545,-0.0163089,-0.043837,0.0162779,-0.0120252,-0.0227161,0.0482494, -0.0321578,0.0420184,-0.0576279,0.0406842,0.0003535,0.0420659,-0.19788 78,0.2749189,0.0587646,0.3514606,-0.3202869,0.0036066,0.0825548,0.0514 47,-0.1617131,-0.0534685,0.0243544,-0.0005477,-0.255219,0.1168374,-0.0 505305,-0.1894797,0.0743123,0.0457766,0.0370664,-0.0716627,0.0237283,- 0.0341764,-0.0632892,0.0516244,0.016933,0.0524199,0.0540012,0.068434,0 .0035112,-0.0186715,0.0062586,0.0819257,0.0072713,0.0216667,-0.0153036 ,-0.0950721,-0.0308197,0.0016962,-0.0256643,0.0689882,0.0727608,-0.013 8769,-0.0083562,-0.0335657,0.064707,0.0285928,0.0610818,0.0431585,0.03 49613,-0.0861606,-0.0155633,-0.0010987,0.0092689,0.0078514,-0.0852515, -0.0283951,-0.0454762,-0.0074278,0.0644477,-0.0038809,-0.0375779,0.007 9277,0.0225266,-0.0372378,0.0487711,-0.0010255,0.0483802,-0.0865576,-0 .0080696,0.0213837,-0.0758616,0.0749721,0.0297667,-0.0215902,0.0185183 ,-0.0169747,0.0511997,-0.0076131,0.009844,0.0157828,-0.1008873,0.00823 44,0.058345,-0.021756,0.0924485,-0.0409442,-0.0461594,-0.0148616,0.012 1085,0.0061925,0.005035,-0.0714136,0.0164443,-0.0893939,-0.0329146,0.0 490506,0.0085545,0.0465667,0.0138718,0.0417497,0.0130054,0.066663,0.06 16728,0.0471714,-0.0172651,0.0394881,0.0178983,0.0623525,-0.0322142,-0 .0256979,-0.0475107,0.0425835,0.0836096,0.0315012,-0.0571044,0.036881, -0.0391259\Polar=171.6207148,7.1194565,163.2002041,-5.6850085,-15.4006 999,156.6347015\Quadrupole=0.5468344,0.2489668,-0.7958012,4.0496725,-0 .134253,-2.977942\PG=C01 [X(C15H24Br1)]\NImag=0\\0.59056688,-0.0277672 9,0.48199539,0.05359384,0.01352449,0.46323711,-0.08579222,-0.00371793, 0.00997278,0.52898870,-0.00154745,-0.06868501,-0.00233090,0.00656049,0 .61492122,0.00182447,-0.00673552,-0.16148172,-0.03824101,-0.01153535,0 .44730105,0.00367798,0.00025234,-0.00541852,-0.17115720,-0.00149208,-0 .04275582,0.48031540,-0.00083541,-0.00010906,-0.00127608,-0.00216986,- 0.08486774,-0.00201841,-0.05443817,0.53923012,-0.03241837,-0.00145183, -0.02503120,-0.03878233,-0.00103582,-0.09818032,-0.01554738,0.02727268 ,0.58281215,0.00158486,-0.00015047,0.00129284,-0.02273523,-0.02791397, 0.01016300,-0.10943766,-0.03974869,0.01593695,0.58717455,0.00052599,-0 .00160661,-0.00012225,-0.00689892,-0.00082569,-0.00215574,-0.04079976, -0.14603405,0.02456080,-0.04113457,0.54078774,-0.00098253,0.00184918,0 .00311731,-0.00655475,-0.01293774,0.00629655,0.01742968,0.02452408,-0. 08995439,0.04272313,0.02855763,0.43952524,-0.01284935,-0.00836157,-0.0 0226858,-0.00016184,0.00131529,-0.00167819,-0.00170907,0.00183492,0.01 794836,-0.07547484,-0.01037081,0.00775293,0.42556358,-0.02494677,0.010 41918,-0.01095407,0.00196414,-0.00009511,0.00190760,0.00019387,0.00198 429,0.02615827,-0.00947943,-0.07590765,0.00082631,0.04074501,0.4180696 0,0.00873908,-0.00207797,0.00695098,-0.00102322,-0.00149251,0.00348965 ,0.00550534,0.00605813,-0.01680862,-0.00192087,-0.00204252,-0.13547058 ,0.02441727,-0.00869693,0.44522405,-0.13465076,-0.05290201,0.00729107, 0.00239974,-0.00241113,0.01116441,0.00120992,0.00027531,0.00015745,0.0 0117655,0.00912557,-0.01715993,-0.13215199,-0.04856591,-0.04242794,0.4 1065188,-0.06089305,-0.11478822,0.02757357,0.00412007,-0.00713758,0.01 889539,0.00025280,0.00038691,-0.00036122,0.00434504,0.00050514,0.00095 274,-0.03807230,-0.07799661,0.00446908,0.11696211,0.33994379,0.0248932 8,0.03071898,-0.09933174,0.02243577,0.03005333,-0.01621161,0.00006410, 0.00060457,0.00267091,-0.03482732,-0.00282356,-0.02367438,-0.03753127, -0.00686802,-0.10341029,0.07557207,-0.13277242,0.47460859,0.00711486,- 0.00064363,0.01571874,-0.00120379,-0.00550200,0.00275599,-0.00057944,- 0.00022769,-0.00028575,-0.00548551,-0.00149541,0.00094801,-0.00296486, 0.01314152,-0.02732577,-0.08619209,-0.01807601,-0.04925558,0.48021126, 0.00196458,-0.01060057,0.02654004,-0.00283699,-0.00225228,-0.00316311, -0.00029833,-0.00031903,0.00039338,-0.00219388,0.00143144,-0.00332155, 0.00824477,0.00420396,-0.00164921,-0.01516605,-0.08246195,0.07566750,0 .16304154,0.34111109,-0.00238871,0.00556409,-0.00737974,-0.00153265,0. 00200193,-0.00231919,-0.00013689,-0.00026340,0.00057846,-0.00043146,0. 00223507,-0.00223525,-0.00430621,0.00229965,-0.00800370,-0.06312577,0. 11055969,-0.20183349,0.12445250,-0.08175442,0.49703872,-0.00140202,0.0 0194666,-0.00274133,0.00053974,0.00078132,-0.00017006,0.00012837,0.000 05780,0.00033938,-0.00032131,-0.00045455,-0.00012916,-0.00126971,-0.00 158994,0.00053580,0.01667272,0.00521958,0.00251097,-0.14264400,-0.0508 6920,0.02818645,0.46951087,-0.00007774,0.00180840,0.00275252,-0.000046 66,-0.00104290,0.00003193,-0.00010903,0.00004849,-0.00001025,-0.000291 65,-0.00031297,0.00011068,-0.00047170,-0.00034738,-0.00125042,-0.01120 140,-0.00887281,0.01146527,-0.04397352,-0.10344265,0.03705221,-0.03745 978,0.55522346,-0.00266758,0.00012039,-0.00046478,0.00071673,0.0003294 2,-0.00007167,0.00015788,0.00012149,0.00035903,0.00021075,-0.00067901, 0.00002921,-0.00073788,0.00056132,0.00266556,0.01724336,0.00935058,-0. 01309431,0.02947849,0.04042510,-0.10228209,0.00650761,0.00964846,0.517 62781,-0.00042408,-0.00018115,-0.00049113,0.00026859,0.00022896,0.0001 2741,0.00054874,-0.00002934,0.00071176,-0.00154208,-0.00237982,0.00051 782,-0.00073254,0.00130922,0.01219031,0.00219325,0.00030384,-0.0006131 5,-0.02225650,-0.00717806,-0.00344265,-0.14190170,-0.01064456,-0.03628 919,0.51816886,-0.00017413,0.00015301,0.00008418,0.00033084,-0.0000008 6,0.00002223,0.00014838,0.00095382,0.00219592,-0.00281059,-0.00568053, -0.00093615,-0.00096813,-0.00341674,0.03158815,0.00096260,0.00118093,- 0.00058858,-0.01539102,-0.00709727,-0.00766408,-0.00691714,-0.07759952 ,-0.00534572,-0.05482020,0.51560408,-0.00032721,-0.00017914,-0.0005718 2,-0.00000966,0.00002116,0.00005986,-0.00005820,-0.00004703,0.00011344 ,-0.00033931,-0.00035262,0.00102210,0.00498824,0.00998527,-0.01074589, -0.00047695,-0.00160754,-0.00015624,0.01411884,0.00175879,0.01671539,- 0.02933198,-0.00710624,-0.09966070,-0.02492976,0.02867133,0.46514681,- 0.00321039,0.00078536,-0.00448455,0.00026823,0.00001656,0.00008376,-0. 00011322,0.00014419,-0.00086886,-0.00050984,-0.00140008,0.00552195,-0. 07843524,-0.01516548,0.00087791,-0.02493596,-0.02876629,0.00633623,0.0 0273423,0.00032276,0.00059928,0.00164937,0.00111632,-0.02977929,-0.082 00948,0.00070951,0.00641616,0.51206364,0.00294477,-0.00100921,-0.00009 191,-0.00038937,0.00011480,0.00009336,0.00035037,-0.00043280,-0.002454 55,-0.00088483,-0.00073484,0.00841083,-0.01990098,-0.11394522,0.014057 13,-0.01253622,-0.00277901,-0.00399013,0.00057188,0.00031277,0.0014251 9,0.00194654,-0.00078949,-0.00620629,0.00139338,-0.08046392,0.00044952 ,-0.05818522,0.49868876,-0.00410195,0.00204543,-0.00022757,-0.00077027 ,-0.00033277,-0.00084241,-0.00142528,-0.00151672,-0.00570389,0.0154845 4,0.02722639,-0.01196976,-0.00020353,0.01170680,-0.08640979,0.00184696 ,-0.01460188,0.00825976,0.00022534,0.00096929,0.00133678,-0.00774380,- 0.00240772,-0.01435831,0.00588416,-0.00085322,-0.15439580,-0.02490536, 0.04375833,0.46423374,0.00018109,-0.00029139,0.00010360,-0.00009191,-0 .00000875,-0.00002715,-0.00014989,0.00000801,-0.00064240,0.00057067,-0 .00042108,0.00062074,-0.01173458,-0.00807444,-0.00008079,0.00113155,0. 00020451,0.00010934,-0.00016871,0.00005453,0.00042996,0.00048779,0.000 26204,0.00225846,-0.00016852,0.00100150,-0.00821965,-0.15119789,-0.006 33558,-0.02946744,0.48228355,-0.00202777,0.00118140,-0.00066290,-0.000 04708,-0.00029080,-0.00007908,-0.00033801,0.00047615,-0.00049254,0.000 37633,-0.00108613,0.00037131,-0.02784471,-0.00789716,-0.01142224,0.000 46177,-0.00676577,0.00319350,-0.00021031,-0.00021928,0.00016786,-0.000 66380,0.00035582,0.00087539,0.00250792,0.00161637,-0.00196270,-0.00600 922,-0.07896392,-0.00226545,-0.06014079,0.49721824,0.00111014,-0.00015 019,0.00062154,-0.00003875,-0.00025144,0.00039629,-0.00034192,-0.00000 241,-0.00070970,0.00080536,-0.00030821,0.00137632,0.00874756,-0.002201 05,0.00561779,0.00033897,0.00382226,-0.00162738,0.00096063,-0.00011724 ,-0.00092251,0.00134507,0.00128471,-0.00578679,-0.03396733,-0.00540161 ,-0.01875867,-0.02991913,-0.00376915,-0.09401051,-0.03036456,0.0121899 3,0.59732526,0.00007022,-0.00001116,0.00007521,-0.00001448,0.00007814, -0.00011863,-0.00007494,-0.00006209,0.00028386,-0.00044792,-0.00095895 ,0.00000582,0.00120898,0.00018295,-0.00010023,-0.00019178,0.00043759,- 0.00001367,0.00050089,-0.00000478,-0.00027937,0.00057795,0.00019071,-0 .00175495,-0.00626396,-0.00126795,-0.00045641,0.00055479,0.00172479,-0 .03233894,-0.05052222,0.00209678,0.00666838,0.05509116,0.00004532,-0.0 0005307,0.00001719,-0.00001534,0.00009071,-0.00009936,0.00013271,-0.00 017467,0.00013011,-0.00129647,-0.00041606,0.00013455,0.00032532,0.0002 7314,-0.00068333,-0.00019747,0.00020574,0.00008698,0.00017320,0.000033 12,-0.00003850,-0.00011554,0.00041164,-0.00041465,-0.00133494,0.000058 41,-0.00067964,0.00075119,-0.00082975,-0.00580587,0.00216565,-0.048388 12,0.01352789,0.00356792,0.05494084,-0.00003343,-0.00000188,-0.0000115 5,0.00005057,0.00023853,-0.00022347,0.00040277,-0.00020393,0.00071958, 0.00035649,0.00160594,-0.00107270,0.00018471,0.00055100,-0.00060624,-0 .00023876,0.00004328,0.00008262,0.00037049,-0.00002582,-0.00035065,0.0 0035503,0.00033084,-0.00042955,-0.00269678,-0.00031298,0.00084609,-0.0 0015584,-0.00033371,-0.01109531,0.00515423,0.01283438,-0.31161173,-0.0 0675191,-0.01811025,0.33800656,-0.00001932,0.00003141,-0.00001355,-0.0 0000717,-0.00002012,-0.00000493,0.00002219,0.00003732,0.00001756,-0.00 020854,-0.00015284,-0.00000517,0.00074049,0.00128426,0.00002454,-0.000 68018,0.00038806,-0.00015887,0.00007129,0.00009654,0.00022281,0.000374 53,-0.00045669,-0.00004634,0.00068229,0.00050709,0.00215579,-0.0221085 4,0.02074858,0.00983067,-0.15544530,0.11281354,0.05432357,-0.00021676, -0.00005857,0.00066930,0.17149797,0.00007705,-0.00013784,0.00001931,0. 00000078,0.00003563,-0.00001571,0.00001801,-0.00004531,0.00003511,0.00 002028,0.00008264,-0.00000724,0.00029062,0.00029488,0.00045529,0.00007 816,0.00004496,-0.00019927,0.00004161,0.00000045,-0.00005828,-0.000031 57,0.00006600,0.00019190,0.00024203,0.00014709,-0.00000671,-0.00396146 ,0.00431754,0.00240999,0.11287202,-0.16394592,-0.05793581,-0.00211805, 0.00159978,0.00039049,-0.12058555,0.18685840,0.00002511,-0.00008288,0. 00001139,0.00000203,0.00004697,-0.00004858,-0.00000368,0.00000133,0.00 011190,0.00021722,0.00008839,-0.00013334,0.00038271,-0.00010687,0.0002 9530,0.00020250,0.00004999,0.00000931,-0.00001388,0.00002315,0.0001220 5,0.00011671,-0.00012975,0.00008000,-0.00072526,0.00098999,0.00116508, -0.00832484,0.00927266,0.00337646,0.05472237,-0.05783330,-0.08156728,0 .02182390,-0.02341674,-0.01012050,-0.05930718,0.06416108,0.08247443,-0 .00064402,0.00037942,-0.00023807,0.00001383,-0.00001394,-0.00011772,0. 00005612,0.00004136,0.00017038,-0.00004603,0.00010392,-0.00064468,-0.0 0508768,0.00015664,-0.00357225,-0.00030827,-0.00195416,0.00096656,0.00 016008,-0.00009285,0.00004908,-0.00018966,0.00008762,0.00050703,0.0020 2750,0.00056457,0.00043604,-0.01561208,-0.03083603,0.00735450,-0.08921 818,-0.02715072,0.00815590,-0.00056464,-0.00114905,0.00072870,0.007575 53,0.01984198,-0.00575988,0.60241380,0.00036715,-0.00021366,-0.0000217 4,0.00002230,0.00012711,0.00000046,0.00007611,-0.00019667,0.00011740,- 0.00001997,0.00059119,-0.00010821,0.00206205,0.00111223,-0.00004865,-0 .00076432,0.00088619,-0.00034372,-0.00005602,-0.00002806,-0.00001179,0 .00000087,-0.00009062,0.00044373,0.00037400,0.00032822,-0.00087491,-0. 01019128,-0.00781007,-0.00142711,-0.02717664,-0.16352070,0.02290781,0. 00004020,-0.00274339,0.00054664,-0.00855256,-0.02454688,0.00637449,-0. 03023800,0.50292729,-0.00047688,0.00021543,-0.00012581,0.00002448,0.00 011922,-0.00017496,0.00023244,-0.00009758,0.00037881,-0.00024125,0.000 58580,-0.00071615,-0.00302308,-0.00078625,-0.00196501,0.00042255,-0.00 133115,0.00079455,0.00002409,0.00012511,0.00053753,-0.00000059,0.00040 640,-0.00034830,0.00121507,-0.00024734,0.00068666,-0.00211762,-0.01179 194,0.00546898,0.00679903,0.02259918,-0.08711079,0.01137412,0.03302944 ,-0.00790962,-0.00375041,-0.01090755,0.00268420,0.02371253,0.04399803, 0.49142443,-0.00008222,0.00003463,-0.00003181,-0.00000176,-0.00001014, -0.00003364,0.00001887,0.00002943,0.00003469,-0.00004300,-0.00003333,- 0.00010311,-0.00038671,0.00008047,-0.00058348,0.00012125,-0.00023636,0 .00016550,0.00002481,0.00000502,0.00000652,0.00003617,0.00004554,-0.00 000266,0.00016914,0.00013365,0.00032818,0.00076226,-0.00195110,0.00118 649,-0.00889380,-0.00095188,-0.00288724,0.00006574,0.00009227,0.000404 53,0.00080991,-0.00014922,-0.00006591,-0.27308983,-0.03268992,-0.08974 579,0.29292875,-0.00027329,0.00013947,-0.00009497,0.00000505,-0.000014 38,-0.00004389,0.00001959,0.00004425,0.00005738,-0.00003159,-0.0000269 8,-0.00019874,-0.00169695,0.00012772,-0.00105245,0.00014963,-0.0008154 2,0.00039857,0.00000841,0.00003545,0.00012132,0.00003750,0.00007518,-0 .00008433,0.00021345,-0.00007095,0.00050321,-0.00036796,-0.00560354,0. 00250518,-0.02972551,-0.00596869,-0.01134369,0.00044157,0.00125989,-0. 00000164,0.00038392,0.00115862,-0.00067108,-0.03138566,-0.05421937,-0. 01370597,0.03705009,0.05877203,0.00012731,-0.00007470,0.00004251,-0.00 000288,0.00000028,0.00000916,-0.00001729,-0.00000372,-0.00000086,0.000 00823,-0.00004465,0.00006233,0.00065039,0.00026006,0.00059863,-0.00018 552,0.00033797,-0.00017542,0.00008882,-0.00006590,-0.00021956,-0.00004 373,-0.00007593,0.00027628,0.00039914,0.00058006,-0.00013461,0.0007455 2,0.00204937,-0.00025457,0.00949538,0.00093187,0.00322981,0.00027142,- 0.00055196,0.00042383,-0.00031782,-0.00040152,0.00015345,-0.08940340,- 0.01408545,-0.08492147,0.09715992,0.01291058,0.09328245,0.00002928,-0. 00001030,-0.00000496,0.00000226,0.00000915,0.00001734,0.00000268,-0.00 001692,-0.00000852,0.00000257,0.00005152,0.00002160,0.00027261,0.00001 667,0.00010059,-0.00002611,0.00007400,-0.00003597,-0.00005456,0.000010 87,0.00006565,-0.00000143,0.00003516,-0.00004714,-0.00000982,-0.000118 90,-0.00004850,0.00122840,-0.00071317,-0.00024584,0.00601497,-0.008811 91,-0.00494755,0.00037857,0.00077236,-0.00037926,0.00021409,-0.0025533 0,0.00028482,-0.14091194,0.10406197,0.05883166,-0.01782493,0.02169381, 0.01270527,0.14941162,-0.00002270,-0.00001404,-0.00001869,0.00000481,- 0.00000976,0.00000347,-0.00003487,0.00003027,-0.00000002,0.00011975,-0 .00010087,0.00001706,-0.00010893,0.00029775,0.00033868,0.00016161,-0.0 0016176,0.00003770,0.00001710,-0.00001132,-0.00002513,0.00000842,0.000 01055,-0.00005222,-0.00021128,-0.00000781,0.00003170,0.00227706,0.0006 6462,-0.00026622,0.01796407,-0.02417971,-0.01150447,0.00015105,0.00118 817,0.00019514,-0.00267131,-0.00519180,0.00186881,0.10371348,-0.170930 72,-0.07125066,-0.00229873,0.00365130,0.00249630,-0.11351868,0.1887517 1,0.00000073,0.00002102,0.00000307,0.00000108,-0.00000440,0.00001358,- 0.00000228,-0.00000515,-0.00002013,-0.00001577,-0.00000522,0.00002886, -0.00017770,-0.00004019,0.00000136,-0.00003201,-0.00002783,-0.00001294 ,-0.00000367,-0.00001802,-0.00008159,-0.00006482,-0.00008628,0.0000834 6,-0.00014032,0.00011726,-0.00018549,-0.00015816,-0.00039215,-0.000047 80,-0.00611359,0.00767772,0.00360896,-0.00058358,-0.00030685,0.0005899 9,0.00099456,0.00238093,0.00039392,0.05890450,-0.07137927,-0.09030959, -0.00677076,0.00920372,0.00524094,-0.06724255,0.07545538,0.10007409,0. 00001729,-0.00000689,-0.00003680,-0.00000712,-0.00000225,0.00004385,-0 .00002103,-0.00002963,-0.00016139,0.00015189,0.00017351,0.00013053,-0. 00009536,-0.00013811,-0.00036069,0.00002354,-0.00002499,-0.00002559,0. 00001759,0.00026670,0.00005461,0.00064928,0.00000981,0.00007506,-0.013 17144,-0.00924648,-0.00253492,0.00041070,0.00089863,0.00070952,0.00055 347,-0.00173037,0.01210025,-0.00040190,-0.00219027,0.00078975,0.000194 90,0.00098599,-0.00096396,-0.08290888,0.00021582,0.00235181,0.00269840 ,0.00415172,-0.03211472,-0.00124390,-0.00292454,0.02171298,0.51513530, 0.00000762,0.00004209,0.00009830,-0.00001315,-0.00008986,0.00002428,-0 .00009802,0.00009354,-0.00015489,0.00015889,-0.00024128,0.00020160,-0. 00007154,-0.00019565,0.00002301,0.00023801,0.00011228,-0.00019620,-0.0 0147173,-0.00056382,-0.00154023,-0.00178536,-0.00468420,0.00313189,-0. 03027041,-0.00884407,-0.01218846,0.00126615,0.00219090,-0.00052815,-0. 00171288,-0.00573675,0.03499372,-0.00277655,-0.00610610,0.00235413,0.0 0015470,0.00137592,0.00054151,0.00067876,-0.08357796,0.00800270,0.0008 8540,0.00006681,-0.00483338,0.00004852,0.00351048,-0.02391949,-0.01013 285,0.61104936,-0.00013732,0.00004464,-0.00011081,0.00001280,-0.000015 02,0.00003517,0.00001666,0.00003120,-0.00005549,0.00006653,-0.00001240 ,0.00002492,-0.00040233,0.00016814,-0.00039391,0.00013952,-0.00052135, 0.00019327,0.00024856,0.00018757,0.00106833,0.00120617,0.00264959,-0.0 0018250,0.00712596,-0.00159230,0.00557482,0.00019601,-0.00088033,0.000 58948,0.00329097,0.00861236,-0.01252048,0.00005831,-0.00031423,0.00132 806,-0.00041223,-0.00150343,0.00091135,0.00393106,0.00977574,-0.187034 89,0.00127943,0.00041823,-0.01260631,0.00057036,0.00202192,-0.01594193 ,-0.04379993,-0.00604257,0.47674270,0.00007479,0.00003379,0.00020193,- 0.00000525,-0.00006403,-0.00000331,-0.00009202,0.00000258,-0.00009814, 0.00020044,0.00004128,0.00008612,0.00030657,0.00031333,-0.00042462,-0. 00056924,0.00031251,-0.00027267,-0.00313090,-0.00277310,-0.00432187,-0 .01872825,-0.02799931,0.00656641,-0.08392813,-0.01925620,0.00575761,0. 00022986,-0.00229562,0.00539533,0.00036375,0.00059386,0.00032107,-0.00 032449,-0.00042310,0.00017773,-0.00001720,-0.00015541,-0.00008331,-0.0 0047534,0.00070659,-0.00789446,0.00117010,-0.00016351,0.00232099,0.000 70212,0.00000907,0.00147172,-0.16843259,-0.01580693,-0.03626024,0.5043 2624,0.00008230,-0.00013206,-0.00010053,-0.00002988,0.00004126,0.00004 076,-0.00004891,-0.00010471,-0.00027828,0.00026481,0.00067177,0.000139 65,0.00083533,0.00055740,-0.00218830,-0.00062914,0.00008170,-0.0000000 7,0.00138083,0.00016800,0.00078840,-0.00814117,-0.00695582,-0.00271345 ,-0.02408503,-0.15627429,0.02190476,-0.00079037,-0.00351349,0.00907064 ,0.00102903,0.00019966,0.00059825,-0.00034115,-0.00016522,-0.00032655, -0.00006106,-0.00010218,-0.00000247,0.00297141,0.00182525,-0.00042662, 0.00013061,0.00036173,0.00115703,-0.00056009,-0.00015266,-0.00062259,- 0.01711265,-0.08635438,-0.00701223,-0.05564388,0.49099490,0.00021247,- 0.00016281,0.00024021,-0.00013540,-0.00002530,-0.00009947,-0.00015612, -0.00029790,-0.00071143,0.00106583,0.00202790,0.00015914,-0.00054551,- 0.00090586,-0.00699661,-0.00125006,0.00049308,-0.00067239,-0.00160390, -0.00134814,-0.00292063,-0.00435988,-0.01286290,0.00425091,0.00845423, 0.02367930,-0.08764810,0.01204005,0.03350630,-0.01220255,-0.00050897,- 0.00024953,0.00233183,0.00020692,-0.00034822,0.00040273,-0.00019685,0. 00024501,-0.00013450,-0.03535723,-0.00682764,-0.01972487,0.00018614,0. 00117633,-0.00690615,-0.00048664,-0.00005040,0.00155552,-0.03512976,-0 .00718016,-0.09701428,-0.01832444,0.01863123,0.59237835,0.00001049,-0. 00001593,-0.00000957,-0.00000590,0.00000743,-0.00000942,0.00000619,-0. 00001214,-0.00000694,0.00000147,0.00006697,-0.00000436,0.00009957,-0.0 0003038,-0.00025382,-0.00002551,0.00006096,-0.00003002,0.00020891,0.00 010323,0.00023293,0.00178024,-0.00083072,-0.00034596,0.00555215,-0.008 93571,-0.00341842,0.00038020,0.00014052,-0.00041290,-0.00011288,-0.000 16756,-0.00020530,0.00008764,0.00009453,-0.00004953,-0.00001159,-0.000 17817,0.00014487,0.00109508,0.00050328,0.00162316,0.00028697,-0.000463 31,0.00005421,0.00048957,-0.00032274,-0.00117475,-0.02262749,0.0209650 5,0.01001842,-0.15585639,0.11342877,0.05080016,0.17349518,-0.00002148, 0.00004565,-0.00003538,0.00002247,0.00000378,0.00002284,0.00001082,-0. 00000900,0.00002213,-0.00003344,-0.00002633,0.00002109,-0.00038654,0.0 0030337,0.00002208,0.00051739,-0.00031913,-0.00002672,-0.00040992,0.00 009344,0.00001597,0.00189491,0.00080040,0.00094544,0.01904877,-0.02550 638,-0.00930364,0.00089090,0.00096532,-0.00216719,-0.00008733,-0.00004 503,0.00022156,0.00008145,0.00001979,0.00004533,-0.00015475,0.00004906 ,-0.00011172,0.00008552,-0.00004111,0.00022301,-0.00005992,0.00004271, 0.00019629,0.00016236,0.00003208,0.00030814,-0.00539273,0.00570151,0.0 0251101,0.11247769,-0.16590111,-0.05298839,-0.12134555,0.18473199,-0.0 0003803,0.00002443,-0.00002605,0.00001114,0.00000163,0.00001142,0.0000 1626,0.00001037,0.00001088,-0.00004747,-0.00007024,0.00000373,0.000015 21,0.00003254,0.00014858,0.00019991,-0.00008815,0.00003086,-0.00028723 ,0.00008229,0.00007387,0.00020968,-0.00049935,-0.00008293,-0.00594935, 0.00762047,0.00214265,-0.00092493,0.00071968,0.00101800,-0.00003642,0. 00005268,-0.00014978,0.00000043,0.00000195,-0.00003055,0.00009865,-0.0 0014726,-0.00006785,-0.00038787,0.00094424,0.00113169,0.00015982,-0.00 015852,0.00015626,0.00005978,-0.00031852,-0.00005334,-0.00879539,0.009 19910,0.00374956,0.05082079,-0.05329371,-0.07624092,-0.05523520,0.0579 2377,0.07776754,-0.00003451,0.00002921,-0.00003731,0.00002185,0.000014 27,-0.00000240,0.00002810,0.00003768,0.00011820,-0.00016939,-0.0002467 1,-0.00008216,0.00024065,-0.00011543,0.00085237,0.00038049,0.00000045, 0.00012505,-0.00013386,0.00035206,0.00007151,0.00061384,0.00018421,0.0 0069201,-0.00173777,-0.00040236,0.01086346,-0.00051892,-0.00235378,0.0 0018690,-0.00026844,-0.00040627,0.00020935,0.00013118,0.00010344,0.000 03254,0.00004045,0.00008627,0.00002282,-0.00635398,-0.00160484,-0.0007 3187,0.00004067,0.00024747,-0.00201310,0.00012175,-0.00021263,-0.00004 096,0.00165366,0.00190895,-0.03259383,-0.04966006,0.00051281,0.0124774 3,-0.00119343,-0.00152894,0.02187095,0.05437270,-0.00008252,0.00008459 ,-0.00004918,0.00004514,-0.00000174,0.00001557,0.00005921,0.00010331,0 .00025780,-0.00035933,-0.00068289,-0.00009213,0.00001405,0.00042955,0. 00207429,0.00058694,-0.00011476,0.00018417,0.00013265,0.00020164,0.000 11831,0.00080682,0.00079614,0.00040680,-0.00276208,-0.00361225,0.03273 846,-0.00222496,-0.00577039,-0.00060100,-0.00033670,-0.00014381,-0.000 32461,0.00011386,0.00010140,0.00001393,0.00008235,0.00004536,0.0000132 9,-0.00195270,0.00005599,-0.00030801,-0.00016106,0.00043515,-0.0005946 8,-0.00003400,0.00008489,0.00053175,0.00156884,0.00008847,-0.00713759, 0.00042203,-0.05034085,0.01052191,0.00076313,0.00139080,-0.02342527,0. 00295696,0.05480423,0.00008548,-0.00003238,0.00005489,-0.00001820,0.00 000301,-0.00000174,-0.00003880,-0.00006674,-0.00006579,0.00011847,0.00 023527,0.00005330,-0.00028729,-0.00042258,-0.00040424,-0.00042032,0.00 007597,0.00000597,0.00043767,-0.00015253,-0.00009675,-0.00070261,0.000 01858,0.00070258,0.00078690,0.00054922,-0.00807088,0.00039466,0.001813 90,0.00121281,0.00020235,-0.00029126,0.00041731,0.00001886,-0.00000009 ,-0.00004545,-0.00003763,0.00006689,-0.00002688,-0.00343380,-0.0008344 2,0.00088840,0.00010837,0.00030149,-0.00089669,0.00008931,-0.00000562, 0.00033208,0.00069275,0.00018164,-0.01173014,0.01263666,0.01172999,-0. 30670094,0.00077174,0.00002052,-0.00960069,-0.01207906,-0.01374093,0.3 3185627,0.00001205,-0.00001641,0.00001377,-0.00000760,-0.00000143,-0.0 0001146,-0.00000376,0.00000575,0.00001471,-0.00000939,-0.00001596,-0.0 0001595,0.00004042,-0.00005321,0.00006418,-0.00016797,0.00010892,-0.00 001801,0.00021938,-0.00004615,0.00000795,0.00022111,-0.00024275,-0.000 44746,0.00061999,0.00189684,0.00054740,-0.00002994,-0.00021848,-0.0000 9867,-0.00025513,0.00029289,-0.00005512,0.00013284,-0.00021970,-0.0000 5272,0.00000472,-0.00046393,0.00030269,0.00057657,-0.00053939,-0.00016 932,0.00070719,-0.00039311,0.00024944,0.00121587,-0.00000915,-0.000567 03,-0.16525031,0.10506396,0.06772530,-0.02305457,0.01959597,0.01111328 ,-0.00500734,-0.00193464,-0.00260128,0.00124104,0.00000747,-0.00013431 ,0.18157889,0.00001271,0.00000326,-0.00000503,0.00000119,0.00000637,0. 00000671,-0.00000081,-0.00001485,-0.00000316,0.00000523,0.00002714,0.0 0000241,0.00001424,0.00000093,0.00000491,-0.00004177,0.00000143,-0.000 00033,0.00005960,0.00005014,0.00001413,-0.00004798,0.00009918,-0.00016 308,-0.00051203,0.00108068,0.00025421,-0.00017506,-0.00002591,0.000089 02,-0.00050213,0.00096105,0.00032978,0.00003278,0.00013520,-0.00009611 ,0.00022851,0.00034694,-0.00001345,-0.00293826,0.00149596,0.00127189,- 0.00012120,0.00014395,-0.00056495,-0.00046180,0.00111304,0.00080777,0. 10531605,-0.14934880,-0.06066712,-0.00523325,0.00375536,0.00329079,-0. 00160202,0.00077371,-0.00019637,0.00057190,0.00026892,0.00040713,-0.11 632192,0.15808324,0.00002097,-0.00001773,0.00001072,-0.00000261,-0.000 00043,-0.00000898,-0.00000457,-0.00000062,0.00001034,0.00001154,-0.000 02549,-0.00001325,0.00006736,0.00003234,0.00009535,-0.00003291,0.00007 121,-0.00001855,0.00012154,0.00001412,-0.00008315,0.00007709,0.0000881 4,-0.00008378,0.00043593,0.00030814,0.00006578,-0.00009304,0.00013925, -0.00015183,0.00022616,-0.00152829,0.00143044,-0.00054570,0.00004178,0 .00028456,-0.00017071,0.00120359,0.00007428,0.02351721,-0.02254233,-0. 01594592,-0.00037386,-0.00014347,0.00137963,0.00016915,0.00148684,-0.0 0680177,0.06789649,-0.06067797,-0.08779765,-0.01078160,0.00958718,0.00 518822,-0.00338697,-0.00095460,-0.00026576,0.00047777,0.00053500,0.000 71395,-0.07172005,0.06793807,0.09856380,0.00002190,-0.00000518,0.00004 657,-0.00000089,-0.00000816,-0.00002337,0.00000076,0.00000754,0.000041 86,-0.00002176,-0.00004026,-0.00004740,0.00007464,0.00000076,0.0001048 2,-0.00001762,0.00011244,-0.00006360,-0.00026528,-0.00022215,-0.000615 97,-0.00034059,-0.00145381,0.00086741,-0.00499523,0.00069998,-0.003157 72,0.00011281,0.00029861,-0.00055509,0.00055137,0.00028189,-0.00030586 ,0.00033392,-0.00001466,-0.00017801,0.00001405,-0.00044538,0.00006377, -0.00055219,0.00054210,0.00095230,0.00016039,0.00037826,0.00014908,0.0 0004038,-0.00028390,0.00000178,-0.06846961,-0.06501323,0.01738024,-0.0 0937757,-0.02971391,0.00758181,0.00102202,0.00030275,0.00078514,0.0011 2237,0.00037727,-0.00001335,0.00679118,0.02149974,-0.00600498,0.073977 23,-0.00000449,-0.00001545,0.00000503,0.00000026,-0.00001103,-0.000009 69,0.00000075,0.00001708,0.00000218,0.00000378,-0.00003479,-0.00000934 ,0.00001720,0.00009747,-0.00000275,0.00004440,0.00000621,0.00000506,-0 .00005054,-0.00005728,-0.00021768,-0.00011916,-0.00018407,0.00044917,- 0.00082501,0.00130995,-0.00093711,0.00019101,0.00015986,-0.00016786,0. 00035065,0.00133604,0.00078853,-0.00029750,-0.00016559,-0.00000799,0.0 0000614,0.00038254,-0.00014802,0.00020505,-0.00135760,0.00003623,0.000 26664,0.00007350,0.00035616,-0.00013695,0.00075009,0.00027638,-0.06630 407,-0.27981078,0.05907301,-0.00074628,-0.00470169,0.00075038,-0.00023 547,0.00077611,0.00001376,-0.00007986,0.00003956,-0.00039298,-0.005083 13,-0.01895117,0.00454818,0.07289522,0.29999936,0.00006264,-0.00003000 ,0.00003869,-0.00000262,0.00002980,-0.00003180,0.00002414,-0.00004010, 0.00008483,-0.00006457,0.00008325,-0.00009806,0.00015684,-0.00004845,0 .00016431,-0.00018004,0.00023513,-0.00010574,-0.00016653,-0.00011569,- 0.00040170,-0.00044220,-0.00065809,0.00065088,-0.00273662,-0.00020399, -0.00100577,-0.00067828,-0.00028652,-0.00034613,-0.00036969,-0.0010624 1,-0.00708784,0.00085445,0.00194417,-0.00065307,-0.00023432,-0.0001435 7,0.00013922,0.00949868,0.03274862,-0.00796811,-0.00047188,-0.00017586 ,0.00120310,0.00037141,-0.00040927,0.00143646,0.01752251,0.05861333,-0 .06406295,-0.00299978,-0.01394848,0.00322025,0.00042848,0.00040007,0.0 0037728,0.00065011,-0.00022571,0.00032467,-0.00416053,-0.01247123,0.00 319863,-0.01723143,-0.06448789,0.07063920,0.00007543,0.00019217,0.0003 7117,-0.00005547,0.00001445,-0.00006798,0.00007554,-0.00013837,-0.0002 0032,0.00010418,-0.00013866,-0.00014517,0.00450710,-0.00938064,-0.0036 7303,0.00198892,-0.00090148,0.00004816,0.00008981,-0.00053391,0.000158 40,0.00032504,-0.00015290,0.00015029,-0.00028597,0.00017505,0.00048905 ,-0.13476192,0.10813630,0.05403511,-0.02364393,0.02096627,0.00981028,0 .00125129,0.00000062,-0.00023059,-0.00499719,-0.00137671,-0.00257144,0 .00108172,0.00196902,0.00070491,0.00049303,-0.00008301,-0.00037313,0.0 0014920,-0.00133633,-0.00017321,-0.00008147,-0.00036422,0.00002999,-0. 00003404,0.00055182,0.00013233,0.00009675,-0.00042012,0.00018262,0.000 06831,-0.00023767,-0.00004991,0.00011966,0.00004675,-0.00021354,-0.000 02188,-0.00003591,0.00007785,0.15870669,-0.00031649,0.00033842,0.00036 737,-0.00003251,-0.00006934,-0.00014327,-0.00037873,0.00029916,0.00024 195,0.00095830,-0.00005081,-0.00172357,0.01318538,-0.02529166,-0.00860 734,0.00390296,-0.00167977,0.00061820,-0.00023661,-0.00068544,-0.00095 255,0.00015672,0.00014146,-0.00013622,-0.00148287,0.00177177,0.0002296 0,0.10647787,-0.17676091,-0.06339632,-0.00260210,0.00311238,0.00175499 ,0.00035551,0.00014138,0.00017189,-0.00150686,0.00033610,-0.00018125,- 0.00108393,0.00102387,0.00020487,-0.00002012,0.00012385,0.00009400,0.0 0008903,0.00027756,-0.00028113,0.00001009,0.00003397,-0.00000631,-0.00 073013,0.00097511,0.00072342,0.00021574,0.00037652,0.00001614,-0.00009 935,0.00009653,-0.00002676,0.00005059,-0.00015988,-0.00005063,0.000008 45,-0.00003541,0.00001297,-0.11384999,0.19705839,-0.00001152,-0.000010 09,-0.00026190,0.00006022,0.00001219,0.00017073,0.00005751,-0.00005299 ,-0.00000887,-0.00069467,0.00120299,0.00083269,-0.00455198,0.00729760, 0.00220953,-0.00022833,-0.00077669,0.00001341,-0.00041067,-0.00020276, -0.00042279,0.00015531,0.00008465,0.00139934,0.02246761,-0.02385726,-0 .01622346,0.05275539,-0.06360077,-0.07998717,-0.00958040,0.00903483,0. 00462067,0.00055554,0.00048333,0.00059329,-0.00281351,-0.00041830,-0.0 0023140,0.00062558,0.00017736,0.00028483,0.00010383,0.00021361,-0.0001 1920,0.00016674,-0.00009425,0.00006080,-0.00001307,0.00023037,-0.00012 327,0.00011794,-0.00203745,0.00173478,-0.00033247,0.00120953,0.0000230 9,-0.00048785,0.00006651,0.00026287,-0.00019337,-0.00003828,-0.0000459 0,0.00009531,0.00003486,0.00005812,-0.05794231,0.06786234,0.09186261,0 .00003542,-0.00000674,0.00012902,-0.00003186,-0.00004298,-0.00003076,- 0.00003927,0.00004559,-0.00000127,0.00005456,-0.00011089,0.00003301,0. 00017442,0.00050320,0.00024000,-0.00105597,0.00053989,-0.00010650,-0.0 0096214,0.00040584,-0.00206508,-0.02184451,0.01752211,0.00600777,-0.15 953635,0.11084325,0.05648579,-0.00162855,0.00165725,0.00242473,0.00072 344,-0.00077535,-0.00104404,0.00008021,-0.00017043,-0.00000486,0.00056 537,0.00012952,-0.00001401,0.00004525,0.00000396,0.00000533,-0.0000259 0,0.00002195,-0.00002700,-0.00014810,0.00003650,0.00007489,0.00113884, -0.00060424,-0.00021499,0.00681986,-0.00728440,-0.00378689,-0.00002792 ,-0.00254680,0.00028423,0.00028124,0.00061381,-0.00023180,0.00007363,0 .00010346,0.00029085,0.00017564,0.00007525,0.00003692,0.00092298,-0.00 047486,0.00011770,0.17617185,-0.00000252,-0.00004079,-0.00001034,0.000 00220,0.00001079,0.00001274,-0.00000925,-0.00009909,-0.00005789,0.0001 7832,0.00007546,0.00005341,-0.00017735,0.00010208,-0.00047314,-0.00021 132,0.00002742,-0.00003272,-0.00051477,0.00014402,-0.00033734,-0.00678 534,0.00480548,0.00134597,0.11248134,-0.16024976,-0.05757398,-0.001724 23,0.00223400,0.00053850,0.00037391,0.00008701,-0.00014045,-0.00025893 ,0.00010246,0.00001327,-0.00040824,0.00016418,-0.00026634,-0.00032750, -0.00010094,-0.00001100,-0.00002558,0.00000686,-0.00009053,0.00005261, 0.00009035,0.00022027,0.00180303,0.00111236,-0.00037595,0.01975411,-0. 02558824,-0.01053144,-0.00249493,-0.00523337,0.00195588,0.00020902,0.0 0146028,0.00027995,-0.00131465,0.00030154,-0.00003515,-0.00010036,0.00 044437,0.00043724,-0.00009063,0.00058538,0.00077316,-0.11843652,0.1809 1591,0.00007944,-0.00008454,0.00001946,-0.00000415,0.00000801,-0.00002 161,-0.00009791,0.00009215,0.00007182,0.00010668,-0.00001429,-0.000229 12,-0.00010991,-0.00116377,0.00109304,0.00010968,0.00009952,-0.0000404 2,0.00009919,0.00035173,-0.00118252,-0.01314194,0.00855638,0.00244512, 0.05807874,-0.05805757,-0.07746740,0.02244753,-0.02406786,-0.01686402, 0.00197593,-0.00063415,0.00156876,-0.00006244,0.00047493,0.00031708,-0 .00110886,0.00043198,0.00000078,-0.00022046,0.00000902,-0.00012235,-0. 00005356,-0.00007934,0.00003364,0.00005034,0.00022013,0.00001286,-0.00 001225,-0.00058817,0.00007373,-0.00592642,0.00755173,0.00355132,0.0005 6241,0.00209537,0.00028768,-0.00059779,-0.00027756,0.00059295,-0.00002 600,-0.00016843,0.00010203,-0.00017311,-0.00002561,-0.00011845,0.00002 344,0.00102146,-0.00686024,-0.05774170,0.06185855,0.09155012,0.0004288 3,-0.00023766,0.00086276,-0.00012295,-0.00023932,-0.00001007,-0.000066 56,-0.00001211,-0.00005475,0.00014023,0.00010659,-0.00000119,-0.000091 79,-0.00019576,-0.00000802,-0.00364229,-0.00224431,0.00061282,0.010447 88,-0.02119318,0.01049620,-0.09315452,0.09460006,-0.03867097,-0.014366 31,0.02020592,-0.00779659,-0.00191424,-0.00009120,0.00086338,0.0001784 5,0.00015116,-0.00083154,-0.00023430,-0.00016363,-0.00016924,0.0001443 4,-0.00005018,0.00005673,0.00027741,0.00018945,-0.00000269,-0.00001440 ,-0.00003630,0.00009453,-0.00001254,-0.00003593,-0.00000431,-0.0000174 3,-0.00030936,0.00015747,0.00096741,0.00224894,-0.00101590,0.00015697, -0.00096611,-0.00040255,-0.00043888,-0.00006650,0.00061400,0.00026133, -0.00001518,0.00004261,-0.00001074,-0.00002090,-0.00000755,0.00012816, -0.00009303,-0.00031496,-0.00347850,-0.00090494,-0.00268682,0.10647515 ,0.00006395,0.00018255,0.00058996,-0.00007874,-0.00021384,-0.00004372, -0.00001351,0.00001559,-0.00000588,0.00004443,0.00000802,-0.00002248,- 0.00008781,0.00009233,-0.00002001,-0.00194679,-0.00077276,-0.00083555, 0.00604956,-0.01326039,0.00504208,0.09210320,-0.23479586,0.07738987,-0 .00169325,0.00745338,-0.00312501,-0.00055125,-0.00023745,-0.00002341,- 0.00001715,-0.00001957,-0.00026600,-0.00007816,-0.00003947,-0.00005222 ,0.00001876,-0.00001169,0.00000111,0.00004391,0.00004680,-0.00006725,0 .00000633,-0.00000251,0.00001298,-0.00000277,-0.00000730,-0.00001179,- 0.00006703,0.00001573,0.00007043,-0.00295168,0.00091051,-0.00025819,0. 00046684,0.00035596,-0.00048759,0.00018236,0.00035791,-0.00008071,-0.0 0000042,-0.00012296,0.00001578,0.00000386,-0.00003266,0.00002457,0.000 09270,-0.00002300,0.00002349,-0.00124263,0.00014202,0.00009400,-0.0979 5358,0.25516878,-0.00034773,-0.00017000,-0.00089507,0.00004992,0.00031 603,-0.00004526,0.00002616,-0.00002334,0.00001531,0.00000619,0.0000923 9,-0.00004122,0.00035091,-0.00047894,0.00035747,0.00217633,0.00409871, -0.00021790,-0.00295648,0.01867245,-0.01604909,-0.04000082,0.07343200, -0.07263311,-0.00664951,0.01091768,-0.00479218,-0.00133797,0.00004670, 0.00026755,0.00012374,-0.00001909,-0.00057098,-0.00015444,-0.00007375, -0.00010818,0.00008099,-0.00001242,0.00003109,-0.00001683,0.00008133,0 .00003790,0.00000073,-0.00002754,0.00000455,-0.00000487,-0.00002788,-0 .00002226,0.00010179,0.00010426,-0.00032846,0.00110907,0.00168030,0.00 172541,0.00005606,-0.00065588,-0.00021689,0.00015625,-0.00036266,0.000 03230,0.00014103,-0.00002855,0.00004594,0.00005579,0.00001391,0.000056 30,0.00012562,-0.00013182,-0.00017412,-0.00114475,-0.00014999,-0.00070 403,0.03876213,-0.08305859,0.08223536,0.00040095,-0.00053495,-0.000081 85,-0.00015180,0.00009929,-0.00005591,-0.00003228,-0.00004915,-0.00005 070,0.00007674,0.00027442,-0.00005762,0.00034543,-0.00049280,0.0001354 4,-0.00203178,0.00175401,-0.00039322,-0.00381553,0.01128842,0.01582574 ,-0.05142596,0.01966564,0.03311901,0.00200747,-0.01470566,-0.02419616, -0.00431882,-0.00183776,-0.00013184,0.00055183,0.00025126,-0.00125570, -0.00048253,-0.00005199,-0.00020549,-0.00007275,0.00003073,0.00003026, 0.00013479,0.00017435,0.00007997,-0.00001615,-0.00002268,0.00001324,0. 00001145,-0.00002008,-0.00000161,-0.00013752,-0.00024953,0.00032073,-0 .00060086,0.00075913,-0.00103610,0.00004162,0.00013877,-0.00002389,0.0 0005083,-0.00018842,0.00037501,-0.00008385,0.00000092,-0.00002012,-0.0 0013483,-0.00002221,-0.00000882,0.00007946,-0.00013617,0.00000278,0.00 078037,-0.00031186,-0.00105669,-0.00194951,0.00733068,0.00983639,0.062 95395,0.00044000,-0.00039249,-0.00013975,-0.00004372,0.00003352,-0.000 05688,-0.00003526,-0.00000821,-0.00002691,0.00005428,0.00011729,-0.000 03573,0.00009438,-0.00020462,-0.00001374,-0.00103968,0.00025125,0.0006 2623,-0.00255927,0.00667552,0.01192358,0.02150717,-0.13060196,-0.11826 061,0.00181766,-0.00179588,-0.00283800,-0.00071829,-0.00023665,0.00096 047,0.00018980,0.00015856,-0.00025254,-0.00010809,-0.00002072,-0.00004 562,-0.00001252,-0.00000907,-0.00000797,0.00011765,0.00003430,0.000070 50,-0.00000738,-0.00000272,0.00001145,0.00001323,-0.00001048,0.0000012 0,-0.00029110,-0.00002999,0.00043947,-0.00046918,0.00009859,-0.0007564 5,-0.00004347,0.00038225,0.00008498,-0.00016408,-0.00023493,0.00026917 ,-0.00009793,-0.00003491,-0.00007097,-0.00006459,-0.00003877,-0.000035 29,0.00007977,-0.00007640,0.00006345,-0.00007254,0.00122896,0.00052879 ,0.00572330,-0.01685645,-0.02437183,-0.02315518,0.13993951,-0.00029661 ,0.00024447,0.00003574,0.00004215,0.00002871,-0.00005784,0.00000437,-0 .00002269,-0.00000050,0.00003942,0.00011102,0.00001749,-0.00003735,-0. 00042984,0.00000186,0.00080870,0.00045397,0.00013883,0.00741626,-0.010 17272,-0.02098436,0.03250037,-0.12140860,-0.21121936,0.00078051,-0.006 45253,-0.01039004,-0.00260253,-0.00056351,0.00023342,0.00039103,0.0002 1935,-0.00066540,-0.00026750,-0.00002611,-0.00010778,-0.00008004,0.000 01763,-0.00000908,0.00004823,0.00007810,0.00003983,-0.00000638,-0.0000 1396,0.00000289,0.00000423,-0.00000961,-0.00000124,0.00009066,-0.00019 450,0.00007133,-0.00068237,0.00025977,-0.00036052,0.00009982,-0.000008 48,-0.00000362,0.00004696,-0.00011171,0.00004231,-0.00001234,0.0000149 0,0.00000740,-0.00006813,-0.00001542,-0.00000364,0.00010027,0.00001421 ,0.00023789,0.00008888,0.00042261,0.00120318,-0.00184587,0.00579196,0. 00961204,-0.03633343,0.12936793,0.23006078,0.00057681,-0.00051829,0.00 274708,-0.00004432,0.00002619,-0.00050643,0.00004062,-0.00007942,0.000 17470,-0.00081640,0.00027354,0.00002196,0.00248585,-0.00068077,-0.0014 8225,-0.00929475,-0.00158193,-0.00576594,-0.21057589,-0.09580346,-0.11 677791,-0.01298892,-0.00641523,-0.00962885,0.00100876,-0.00243188,0.00 300423,0.00009647,0.00030215,0.00067799,0.00008677,-0.00001328,-0.0001 0974,-0.00004402,0.00000698,-0.00005322,0.00000836,-0.00000391,0.00002 134,-0.00002955,0.00002576,0.00011087,-0.00000617,0.00000474,-0.000042 41,0.00001483,-0.00001191,-0.00001515,0.00013353,-0.00044790,0.0002335 6,-0.00119750,0.00036411,-0.00072614,0.00005408,-0.00003586,-0.0000078 9,0.00003593,0.00002931,0.00000329,0.00000287,0.00002447,-0.00000277,- 0.00016646,-0.00004210,-0.00009468,-0.00004503,-0.00012034,-0.00012167 ,-0.00027236,0.00000078,-0.00001083,-0.00009972,-0.00048065,0.00041224 ,0.00047578,0.00000025,-0.00017302,0.22626231,0.00176208,0.00075077,-0 .00029809,-0.00004036,0.00000723,-0.00002344,0.00019822,0.00013369,-0. 00009786,0.00100522,-0.00018566,0.00027384,-0.00109825,-0.00103899,0.0 0289181,0.01722836,0.00879611,0.01149654,-0.10268992,-0.09410189,-0.05 143307,-0.01080239,-0.00176334,-0.00890792,-0.00034832,0.00033136,0.00 311778,0.00008597,-0.00012377,0.00023588,0.00002319,-0.00000869,-0.000 05539,-0.00000652,-0.00002028,-0.00001904,0.00002894,0.00000830,0.0000 3265,0.00002130,-0.00001764,0.00003979,-0.00000013,0.00001547,-0.00001 196,-0.00000005,0.00000813,-0.00000631,0.00000260,-0.00027246,0.000074 52,-0.00044186,0.00022599,-0.00026216,0.00001938,-0.00006122,-0.000012 74,-0.00001461,0.00001729,0.00000885,0.00003736,0.00001593,0.00000583, -0.00006714,-0.00002046,-0.00006300,0.00020312,0.00005479,-0.00009242, -0.00053873,-0.00023685,-0.00019886,0.00090716,0.00024009,-0.00017537, 0.00023137,0.00141503,0.00045513,0.09819414,0.09449650,-0.00152790,-0. 00026816,0.00102216,0.00043278,-0.00024540,-0.00013019,-0.00025151,-0. 00010380,0.00028793,-0.00105097,-0.00011044,-0.00030978,0.00201575,0.0 0270798,-0.00118870,-0.01959640,-0.00905587,-0.01197869,-0.11228913,-0 .05383674,-0.12394029,0.01509556,0.00716983,0.01208574,0.00036364,0.00 260711,-0.00261456,0.00049964,0.00028529,-0.00048373,-0.00009322,-0.00 013004,0.00015697,0.00006988,0.00002476,0.00006663,0.00001333,0.000014 71,-0.00002046,-0.00000814,0.00001322,-0.00012514,-0.00000099,-0.00002 355,0.00004410,-0.00001349,0.00000208,0.00001267,-0.00008102,0.0004157 0,-0.00022850,0.00117125,-0.00019230,0.00074737,-0.00004631,0.00001007 ,0.00001089,-0.00002963,-0.00005308,0.00000382,0.00000123,-0.00002048, 0.00000652,0.00016198,0.00005642,0.00009739,-0.00001882,-0.00006012,0. 00007925,0.00027295,-0.00004801,0.00000362,-0.00024400,0.00032184,0.00 005534,-0.00004467,-0.00008725,0.00123594,0.11532296,0.05681216,0.1344 6034,0.00125301,0.00271075,-0.00393829,0.00047150,-0.00000368,0.002784 77,0.00002003,-0.00022764,-0.00068733,-0.00079487,-0.00060526,0.002954 95,-0.01199531,0.00889372,0.00114513,-0.00632739,0.00241518,-0.0013093 6,-0.02165572,0.01226788,0.02019421,-0.00743866,0.00755684,0.01561906, 0.00038072,0.00003806,0.00042165,-0.00442044,0.00098461,-0.00233647,-0 .00022681,0.00029437,0.00054756,0.00002476,0.00005835,-0.00001512,-0.0 0005332,0.00000673,-0.00010102,-0.00012906,0.00030722,-0.00005519,-0.0 0000484,-0.00008757,0.00000950,0.00006347,-0.00012630,-0.00001372,0.00 003383,-0.00011431,-0.00004447,-0.00004735,0.00028452,0.00004858,0.000 05827,-0.00019592,0.00000492,0.00010713,-0.00004950,-0.00001813,0.0000 6410,0.00000473,-0.00002691,-0.00002447,-0.00002329,0.00003429,-0.0061 2327,0.00096313,-0.00018584,0.00031946,-0.00002068,-0.00039792,-0.0000 4204,0.00078109,-0.00108667,-0.00283673,-0.00121458,-0.00005783,0.0036 3592,-0.00342125,-0.00099961,0.05459761,0.00477488,-0.02282004,0.00152 553,-0.00042244,-0.00063431,-0.00536776,-0.00021275,0.00023260,0.00097 523,0.00107668,0.00103512,-0.00364745,0.01068686,-0.00592600,0.0026684 9,-0.00309585,-0.00722800,0.00006790,0.01057641,-0.04064864,-0.0348652 4,-0.00065372,0.00635366,-0.00284347,0.00016849,-0.00010144,-0.0001394 7,-0.00127229,-0.00137509,0.00006056,-0.00012293,0.00089795,0.00020526 ,-0.00002616,-0.00005795,-0.00004463,-0.00046398,-0.00001306,-0.000026 98,0.00008461,-0.00019121,0.00008343,0.00001360,0.00005564,-0.00002082 ,-0.00001178,0.00007856,0.00001668,0.00001272,0.00008329,0.00003541,0. 00019444,-0.00026904,-0.00007005,0.00000148,0.00020907,-0.00000008,-0. 00004406,0.00003760,0.00001234,-0.00004384,0.00000899,0.00000368,0.000 00909,0.00001636,-0.00002470,-0.00100653,0.00184648,0.00038988,-0.0001 5003,0.00004696,0.00026689,0.00071819,0.00131511,0.00039810,-0.0002708 3,0.00026755,0.00173672,0.00910806,-0.00871725,-0.00698256,-0.02684432 ,0.07294817,-0.00204634,0.00723570,0.00254363,-0.00012325,0.00068457,0 .00026190,0.00006803,-0.00006373,0.00007882,-0.00024215,-0.00013386,0. 00051006,-0.00544036,0.00608646,0.00316545,0.01284633,-0.02102364,-0.0 1016938,-0.00349061,-0.01216665,-0.02738216,0.01068825,-0.00829937,-0. 02216686,-0.00068965,-0.00007239,-0.00065684,0.00026591,0.00062377,-0. 00059465,-0.00009136,-0.00013276,0.00052622,0.00012137,0.00003872,0.00 010568,-0.00004042,0.00003535,-0.00007382,-0.00000673,0.00007434,-0.00 018100,-0.00001765,-0.00006032,0.00008707,-0.00002076,-0.00001293,0.00 002913,-0.00007092,0.00005664,-0.00016352,0.00038531,-0.00013543,0.000 39911,-0.00002432,-0.00004119,-0.00004197,-0.00015244,-0.00013232,0.00 013144,0.00002437,0.00001380,0.00003253,0.00007813,0.00003180,0.000070 53,-0.00089917,0.00012807,0.00059095,0.00016028,0.00016667,0.00045846, 0.00114133,-0.00107433,0.00243050,0.00499068,0.00247506,0.00106451,0.0 1316155,-0.01415786,-0.00838012,-0.02912072,0.03891858,0.05988029,-0.0 0051604,-0.00634154,-0.00010273,-0.00041519,0.00104292,-0.00097721,-0. 00008314,-0.00029990,0.00032676,-0.00160943,0.00405969,0.00371481,-0.0 8195556,0.03323708,0.02033021,-0.02509740,0.01915026,0.00451860,-0.000 29755,-0.00012690,-0.00045847,0.00001580,0.00020718,-0.00032538,-0.000 50202,-0.00043285,-0.00035155,0.00824135,-0.00523755,-0.00257511,-0.00 003265,-0.00073695,0.00005945,-0.00002133,-0.00005537,-0.00013868,-0.0 0029494,-0.00094503,0.00015119,-0.00002153,0.00024851,-0.00040037,-0.0 0009075,-0.00009516,-0.00000339,-0.00002876,0.00011137,0.00001391,0.00 010519,0.00008520,0.00000194,0.00035944,-0.00008209,0.00011540,-0.0000 6807,-0.00004959,0.00001611,-0.00006421,-0.00005025,0.00007601,-0.0000 2078,0.00001913,0.00002806,-0.00002170,-0.00000010,-0.00000926,-0.0005 9221,-0.00344988,0.00057626,0.00045827,-0.00042284,0.00009851,-0.00001 394,-0.00002994,0.00013877,0.00012824,0.00003625,0.00014520,0.00032055 ,-0.00003384,-0.00041187,-0.00110193,-0.00066850,-0.00159676,0.5212669 8,0.00003149,-0.00340508,0.00068336,-0.00073250,0.00028026,-0.00112707 ,-0.00089234,0.00148879,0.00015416,0.00353226,-0.00321071,-0.00535078, 0.00840766,-0.09504749,-0.01570558,0.02643436,-0.00470283,0.00662966,- 0.00246000,0.00163710,0.00239184,-0.00028212,-0.00017549,-0.00039328,- 0.00160954,0.00012053,0.00005579,0.01407745,-0.02936786,-0.00585119,-0 .00066280,0.00141481,0.00034476,-0.00000976,-0.00017940,-0.00015328,0. 00046703,-0.00164026,-0.00050425,0.00109072,-0.00051778,-0.00001917,-0 .00003386,0.00023066,-0.00004293,-0.00018660,-0.00017022,0.00014845,-0 .00001246,0.00015134,-0.00007343,0.00070340,-0.00041615,-0.00060975,-0 .00018311,-0.00025198,0.00008041,-0.00003123,0.00012847,0.00008697,0.0 0004750,0.00002586,-0.00000866,0.00002590,-0.00003470,0.00002320,-0.00 193450,-0.00410278,0.00135362,0.00100711,-0.00143840,0.00014530,0.0001 4891,-0.00000628,0.00005147,0.00021084,0.00026307,-0.00012586,0.000231 13,0.00007632,-0.00046912,-0.00388196,0.00415045,-0.00210306,0.0808112 8,0.48738558,-0.00102580,-0.00185637,0.00119582,-0.00061824,0.00027136 ,-0.00175659,-0.00026278,0.00004990,0.00073948,0.02096272,-0.02723892, -0.01783610,0.00014759,-0.00347527,-0.07197176,0.00744343,0.00423166,0 .00463404,-0.00198956,0.00112436,0.00098111,-0.00043488,-0.00012877,-0 .00025850,-0.00101038,0.00083154,0.00096528,-0.00412280,0.00514444,0.0 0311610,-0.00006365,-0.00025738,-0.00009296,0.00000933,0.00016495,0.00 013381,-0.00014070,0.00002201,0.00024241,-0.00003934,0.00016687,0.0001 5651,0.00003388,0.00000450,-0.00002919,0.00002863,0.00003060,-0.000062 06,0.00000120,-0.00001968,0.00007634,0.00024827,-0.00008031,-0.0001779 8,0.00000830,-0.00025278,-0.00003415,-0.00000891,0.00000932,-0.0000393 5,0.00004288,-0.00000878,-0.00000784,-0.00001052,-0.00000551,-0.000019 61,0.00029110,0.00179700,-0.00026162,0.00092105,0.00061311,-0.00032800 ,0.00018273,-0.00009818,-0.00002775,0.00002363,0.00025245,-0.00042468, 0.00018423,0.00008740,-0.00057295,-0.00276853,0.00229800,-0.00225586,0 .02514738,-0.04717164,0.56915415,-0.00094190,0.00123694,-0.00013996,-0 .00011574,-0.00008297,0.00019347,-0.00027204,0.00018802,0.00060140,0.0 0093167,-0.00073048,-0.00061511,0.00250407,0.01573968,-0.00730273,0.00 168336,0.00198173,-0.00059523,-0.00007067,0.00005158,0.00030038,0.0000 0185,-0.00011098,0.00002095,-0.00016731,0.00015862,0.00030510,-0.00221 019,0.00192667,0.00089930,-0.00058305,0.00000723,0.00030712,0.00007667 ,-0.00004691,-0.00005497,0.00060224,-0.00022935,-0.00014863,0.00031482 ,-0.00009880,-0.00013036,0.00000902,0.00002170,0.00000127,-0.00004839, -0.00015959,0.00004601,-0.00005313,-0.00000528,-0.00001219,0.00001664, 0.00000536,-0.00005220,0.00001637,-0.00004580,-0.00001189,0.00001739,0 .00000748,-0.00000313,0.00002604,0.00001272,-0.00001274,0.00001175,-0. 00001200,0.00001761,0.00028184,0.00080368,-0.00015190,0.00006554,-0.00 006629,-0.00019808,0.00003211,0.00000311,0.00001420,0.00001132,0.00000 474,-0.00000055,-0.00000645,0.00003796,-0.00005751,-0.00041037,0.00047 748,-0.00005331,-0.07761177,-0.08127467,0.03585457,0.08621184,-0.00044 764,-0.00059268,-0.00049876,0.00022867,0.00024541,0.00005784,0.0002963 2,-0.00056462,0.00039109,-0.00076293,0.00018974,0.00134008,-0.00541459 ,-0.01980867,0.00769550,-0.00246447,-0.00141565,-0.00035878,0.00003123 ,-0.00003861,-0.00007426,-0.00006271,0.00002317,-0.00003931,0.00010704 ,0.00011343,-0.00064474,0.00373868,-0.00179090,-0.00196179,0.00051073, 0.00018850,0.00023838,-0.00004279,-0.00003709,-0.00007454,-0.00003018, 0.00008415,0.00001781,-0.00006313,-0.00000911,-0.00009034,-0.00004813, -0.00003653,0.00002624,-0.00002126,0.00002437,0.00002736,0.00003886,0. 00001605,-0.00003925,-0.00001214,0.00002095,0.00013790,-0.00002298,0.0 0005323,-0.00000301,-0.00003733,-0.00003640,0.00004458,-0.00000789,0.0 0001043,0.00000628,-0.00000573,-0.00001428,0.00001068,-0.00051254,-0.0 0122430,0.00046669,-0.00010116,0.00009772,0.00008581,0.00002165,0.0000 0555,0.00000634,0.00004217,0.00001180,0.00004052,0.00002780,-0.0000353 2,0.00006833,0.00026884,-0.00017311,0.00009661,-0.07972433,-0.25205912 ,0.09300002,0.08584652,0.27225204,0.00008456,-0.00019151,0.00034659,0. 00020529,0.00008466,0.00027851,0.00098824,-0.00088840,-0.00082022,-0.0 0044335,-0.00018882,0.00053230,-0.00413662,-0.00984944,0.00384228,-0.0 0002113,0.00079507,-0.00030500,0.00021069,-0.00000278,-0.00019180,0.00 011626,0.00003354,0.00012876,0.00058314,-0.00007773,-0.00043478,0.0014 7793,-0.00164054,-0.00094551,0.00009742,-0.00003320,0.00019075,-0.0000 0152,-0.00000188,-0.00002574,0.00011380,-0.00000941,-0.00008735,0.0000 8620,-0.00004144,-0.00009625,-0.00001401,-0.00000485,0.00001987,-0.000 03888,-0.00003056,0.00002554,-0.00001143,-0.00000203,-0.00006343,-0.00 028992,0.00012052,0.00023776,0.00005311,0.00015408,-0.00005089,-0.0000 0156,-0.00002370,0.00001671,-0.00000983,-0.00000528,0.00001192,0.00001 225,0.00000583,0.00002205,-0.00016543,-0.00070289,0.00028056,-0.000521 00,0.00025192,0.00030143,-0.00005650,0.00001174,0.00001043,0.00004035, -0.00004771,0.00009607,-0.00003148,0.00000360,0.00001258,0.00002525,-0 .00015897,0.00012289,0.03502167,0.09455618,-0.09189714,-0.04162066,-0. 10080490,0.09710988,0.00011093,0.00039087,-0.00023419,0.00028707,-0.00 013720,0.00013467,0.00024191,0.00017438,-0.00008890,-0.00207368,0.0031 5366,0.00040919,-0.00260846,-0.00055814,0.01660675,-0.00056424,0.00128 454,0.00331823,-0.00035080,0.00021006,-0.00019866,0.00004306,0.0002078 5,0.00004008,0.00066446,-0.00022890,-0.00022751,0.00019336,-0.00065491 ,-0.00035830,-0.00011360,-0.00019207,0.00003799,-0.00006941,0.00011962 ,0.00007912,0.00006357,0.00006083,-0.00013996,0.00007579,0.00000299,-0 .00000675,0.00000372,0.00000663,-0.00000500,-0.00001200,-0.00003019,0. 00001162,0.00003178,-0.00007622,-0.00003010,-0.00012894,0.00002148,-0. 00002827,-0.00000778,0.00005339,0.00002480,0.00002550,0.00000739,-0.00 000574,-0.00003529,0.00000176,0.00001399,-0.00001485,0.00000966,0.0000 1327,-0.00006583,-0.00003849,0.00011190,0.00000142,-0.00028648,0.00021 799,-0.00004489,-0.00002957,-0.00006727,-0.00001098,0.00005611,-0.0002 0443,-0.00007401,0.00000234,-0.00001531,0.00037847,-0.00034080,-0.0000 0448,-0.04829003,0.00008054,-0.00034357,-0.00043302,0.00126608,0.01159 609,0.05020048,-0.00002496,-0.00004159,0.00025557,0.00002793,0.0000819 9,-0.00005365,-0.00000050,-0.00048734,0.00022806,0.00279935,-0.0040974 5,-0.00058715,-0.00040757,-0.00056676,-0.02201927,-0.00006787,-0.00014 287,-0.00237798,0.00064482,0.00010276,-0.00014888,0.00019528,-0.000044 73,0.00022925,0.00050907,-0.00105048,0.00000411,-0.00012231,0.00113124 ,-0.00061943,-0.00005958,-0.00031349,0.00011463,0.00006947,0.00011028, 0.00011131,-0.00008516,0.00003034,-0.00008707,-0.00004689,0.00002938,- 0.00005321,0.00000072,-0.00002632,0.00002731,-0.00000524,0.00000848,0. 00000049,-0.00002472,-0.00000422,-0.00007637,-0.00034535,0.00001906,0. 00026816,0.00005269,0.00017968,-0.00005911,0.00000502,-0.00000528,-0.0 0000861,-0.00001722,-0.00001206,0.00002427,0.00003119,0.00001845,0.000 03433,0.00003238,0.00002692,0.00021249,-0.00067359,-0.00129904,0.00093 937,-0.00013912,0.00000721,0.00000686,0.00007638,-0.00009156,0.0001765 6,-0.00002946,-0.00002224,0.00007302,-0.00028389,0.00010781,0.00009722 ,-0.00092927,-0.05072722,-0.01885107,0.00103211,0.00414749,0.02888165, -0.00266484,0.05272004,0.00018862,0.00013146,0.00020109,-0.00011044,0. 00006514,-0.00017404,-0.00029477,-0.00012402,0.00016786,0.00106512,-0. 00142994,0.00021953,0.00156127,-0.00098975,-0.00514098,-0.00151308,-0. 00045683,-0.00090465,0.00065981,-0.00029228,-0.00012208,0.00019969,0.0 0006465,0.00026136,0.00070938,0.00059398,-0.00077122,0.00026358,0.0003 9415,-0.00035671,-0.00003975,-0.00025493,0.00006300,0.00002876,0.00009 539,0.00009926,0.00000728,0.00000012,-0.00008220,0.00003930,0.00004005 ,-0.00005195,-0.00000323,-0.00001715,0.00001845,-0.00001695,-0.0000178 1,0.00000989,-0.00002791,-0.00003914,-0.00007250,-0.00041833,0.0001867 3,0.00036482,0.00007753,0.00020658,-0.00004883,0.00000328,-0.00003562, 0.00000753,-0.00001148,-0.00000444,0.00002015,0.00001580,0.00001008,0. 00003716,-0.00000859,-0.00008753,0.00007769,-0.00062218,0.00131402,0.0 0030877,-0.00000594,0.00000817,0.00000391,-0.00002567,-0.00005896,0.00 006811,0.00002482,-0.00004170,0.00008872,0.00008474,-0.00016278,0.0002 2973,-0.00192951,-0.01875807,-0.31676944,-0.00118065,-0.00102735,-0.01 134437,-0.00006763,0.02021000,0.34289249,0.00018474,-0.00051767,-0.000 15565,-0.00005896,0.00018434,-0.00035171,-0.00004732,-0.00014907,0.000 35623,0.00063778,-0.00092391,-0.00097082,-0.01906181,0.00196697,-0.004 37109,0.00020647,0.00263262,0.00216286,-0.00032181,-0.00000766,0.00019 532,0.00003583,-0.00006025,0.00000727,-0.00012178,0.00016360,-0.000119 41,-0.00032271,-0.00103114,0.00002536,0.00001557,-0.00098986,0.0000956 4,0.00000630,0.00012876,0.00003577,0.00036497,-0.00159881,-0.00018473, 0.00027872,-0.00024260,0.00000100,-0.00000264,0.00003698,-0.00000469,- 0.00007285,-0.00012991,0.00004358,-0.00000750,-0.00000582,-0.00006458, 0.00001708,-0.00001766,0.00001525,-0.00000269,-0.00002253,-0.00000368, 0.00000444,-0.00000197,0.00001419,0.00000627,0.00000716,0.00000743,0.0 0001168,-0.00001179,0.00002765,-0.00004817,-0.00010874,-0.00003165,0.0 0003866,0.00003608,-0.00012355,0.00003613,0.00000146,0.00000763,0.0000 3441,0.00002724,-0.00001511,0.00003648,0.00001332,-0.00009078,-0.00030 217,0.00008909,-0.00032035,-0.29015317,-0.04150707,-0.08062542,-0.0083 2366,-0.00126116,-0.00323546,0.00237334,0.00010372,0.00071976,0.314106 61,-0.00036685,0.00091074,-0.00052261,0.00022121,-0.00018647,0.0004390 9,0.00012559,-0.00020408,0.00011720,-0.00082611,0.00088745,0.00148370, 0.03038899,-0.00325062,0.00453057,-0.00453949,-0.00224270,-0.00263446, 0.00072571,-0.00043019,-0.00080307,0.00008945,0.00010542,0.00007198,0. 00022727,-0.00021547,0.00020554,0.00001330,0.00107394,0.00051063,0.001 14068,-0.00146323,-0.00068488,-0.00010526,0.00003831,-0.00002690,-0.00 185773,-0.00184224,0.00020653,-0.00069375,-0.00018283,0.00041059,0.000 04956,0.00002232,-0.00000852,0.00006431,0.00030558,-0.00009942,0.00007 290,0.00004024,0.00010727,-0.00008658,0.00000380,0.00002860,-0.0000034 8,0.00006306,0.00000990,-0.00001403,-0.00000130,-0.00005690,-0.0000451 3,-0.00003034,0.00000325,-0.00002283,0.00002849,-0.00009084,-0.0000569 1,0.00061151,-0.00019849,-0.00012055,0.00002196,0.00022828,-0.00009532 ,0.00001024,-0.00006404,-0.00014373,-0.00008305,-0.00000100,-0.0001231 9,-0.00006196,0.00029049,0.00159216,-0.00131963,0.00102981,-0.04022943 ,-0.04850497,-0.01012171,-0.02614251,-0.00298773,-0.01027463,-0.001675 77,-0.00054902,0.00019840,0.04275045,0.05810742,0.00024119,0.00090943, 0.00013016,-0.00004553,-0.00001459,0.00030940,-0.00003705,0.00015779,- 0.00030785,0.00104014,0.00055520,0.00103151,0.01218673,-0.00060806,0.0 0276928,-0.00093404,-0.00133665,-0.00209472,0.00049790,-0.00009626,0.0 0008987,0.00005390,-0.00011503,-0.00002856,-0.00025939,0.00020522,0.00 004283,-0.00087319,0.00052456,0.00031715,-0.00048522,0.00019725,0.0004 5367,0.00007162,-0.00028183,-0.00024032,0.00030405,-0.00035323,0.00035 181,0.00007705,-0.00018755,-0.00017235,-0.00000372,0.00001191,0.000011 57,0.00000035,-0.00006625,0.00002276,-0.00003304,0.00012169,0.00002865 ,0.00005674,-0.00002947,-0.00001880,0.00000578,-0.00003288,0.00000250, -0.00000979,0.00000386,-0.00000057,0.00003926,0.00000231,-0.00002934,0 .00002075,-0.00002126,-0.00002870,0.00015878,0.00016841,-0.00012473,-0 .00001994,-0.00008215,-0.00024931,0.00001729,0.00002422,0.00004692,0.0 0001601,-0.00006118,0.00013573,0.00001241,-0.00002498,0.00010964,0.000 34696,-0.00027681,0.00044943,-0.08031235,-0.01034413,-0.07314851,0.013 43361,0.00148939,0.00458023,-0.03181677,-0.00574729,-0.00917024,0.0860 2071,0.01578944,0.07532199,-0.00014334,0.00002022,0.00005879,0.0014216 1,-0.00023170,-0.00039549,0.00801248,-0.01724759,-0.00545522,-0.097368 84,0.09215656,0.03109265,-0.00161842,0.00101479,0.00020835,0.00017710, -0.00046228,-0.00045751,0.00012462,0.00001217,-0.00013164,0.00000799,0 .00002114,0.00003866,0.00008415,-0.00027160,0.00000653,0.00003157,0.00 083586,0.00035877,-0.00004267,-0.00011554,0.00034344,-0.00027554,0.000 19706,-0.00023380,0.00018342,0.00000421,-0.00025367,-0.00002093,-0.000 04099,-0.00007389,0.00000539,0.00000144,-0.00000816,0.00001015,-0.0000 8271,0.00002551,0.00002610,0.00002924,0.00003458,0.00000838,0.00001647 ,0.00002816,0.00000040,-0.00001401,0.00001694,-0.00000794,-0.00001163, -0.00001547,0.00000028,-0.00000646,-0.00002044,-0.00000985,0.00000684, -0.00002788,0.00023703,-0.00040453,0.00021188,0.00002685,0.00001142,-0 .00013155,-0.00001174,-0.00000483,-0.00001546,-0.00005000,-0.00001617, -0.00001924,-0.00000313,-0.00000764,0.00004544,-0.00000642,0.00005074, -0.00021377,0.00021083,0.00009090,0.00131023,-0.00005467,-0.00007722,- 0.00007010,0.00017247,0.00034643,0.00019204,0.00043497,-0.00018451,-0. 00019712,0.10133674,-0.00032872,0.00011550,0.00002669,0.00119016,0.000 64550,-0.00024967,0.01081319,-0.02404940,-0.00582693,0.09300419,-0.236 40144,-0.06671392,0.00013137,0.00009748,-0.00043165,0.00050330,-0.0004 7638,-0.00001805,0.00014265,-0.00012744,-0.00008897,0.00002269,0.00003 423,0.00005025,-0.00014783,0.00033243,-0.00006551,-0.00076890,0.000257 99,0.00120992,0.00012646,0.00025124,-0.00008815,0.00012515,-0.00002489 ,-0.00004179,-0.00000892,-0.00000475,0.00006005,0.00001989,-0.00002914 ,0.00000914,0.00000686,0.00000761,-0.00000708,-0.00000901,0.00001089,- 0.00000604,-0.00000028,0.00000143,0.00000114,-0.00003045,-0.00001874,- 0.00006582,0.00000091,0.00000414,-0.00000290,0.00001276,0.00001678,-0. 00000983,-0.00000082,0.00000172,0.00000267,-0.00000098,-0.00000170,-0. 00000277,-0.00002843,0.00047266,0.00016868,-0.00004287,0.00000828,0.00 014700,-0.00000454,0.00000850,-0.00001029,-0.00002940,-0.00001977,0.00 000302,-0.00009297,0.00003956,0.00004092,-0.00023303,0.00046209,0.0002 9728,-0.00060265,0.00055200,-0.00005192,-0.00003407,0.00013577,0.00022 107,0.00002907,0.00006301,0.00016872,0.00003841,0.00001413,0.00010527, -0.09983499,0.25941428,0.00001459,-0.00034469,-0.00026949,-0.00031984, -0.00038831,-0.00024483,-0.00528582,0.01177101,0.00308047,0.03080462,- 0.06649317,-0.07026512,0.01194360,-0.02577818,-0.01473055,0.00453844,- 0.00181757,0.00063199,-0.00014829,0.00048975,0.00024983,-0.00002591,-0 .00002831,0.00008645,-0.00037582,0.00010402,0.00000730,0.00044843,-0.0 0196580,0.00093684,0.00018191,0.00020915,0.00003878,0.00015881,0.00003 538,-0.00001031,-0.00018156,-0.00002372,0.00001625,0.00003096,0.000029 16,0.00003104,-0.00001096,0.00001102,0.00000294,0.00001816,0.00003954, 0.00000870,0.00000674,-0.00000594,-0.00000337,-0.00001176,0.00003637,0 .00005619,-0.00000552,0.00003094,-0.00001842,-0.00000601,-0.00002163,0 .00001182,-0.00000599,0.00000271,0.00000377,-0.00000077,-0.00000545,0. 00000913,-0.00016804,0.00103577,-0.00041585,-0.00007804,-0.00003695,0. 00023018,0.00001087,0.00001641,-0.00002230,0.00000576,-0.00001304,0.00 003510,-0.00003243,0.00001438,0.00003455,-0.00080635,0.00096411,0.0001 3397,-0.00061163,0.00011554,-0.00671112,-0.00023710,0.00010988,0.00008 990,0.00121843,-0.00150779,-0.00040201,-0.00010019,0.00036693,0.000181 39,-0.03737253,0.06896005,0.08185541,0.00015490,0.00038670,0.00038643, -0.00005802,-0.00352855,0.00236825,-0.01570770,0.00077598,-0.00603296, -0.27686507,0.01230438,-0.09839859,0.00306363,0.00085846,0.00188204,-0 .00006077,-0.00006270,0.00118069,0.00032347,-0.00011900,-0.00001290,-0 .00004594,0.00002461,-0.00005349,0.00003079,0.00014632,0.00002083,-0.0 0021229,-0.00011169,-0.00064800,-0.00089796,-0.00147887,-0.00019197,-0 .00054391,-0.00127273,0.00177722,-0.00005631,0.00007100,0.00007418,0.0 0009985,0.00016441,0.00044592,0.00000934,0.00002248,-0.00000845,0.0000 0422,-0.00000002,-0.00001606,-0.00006396,-0.00015666,-0.00001785,-0.00 003136,-0.00003213,-0.00006018,0.00000623,-0.00000544,-0.00000239,0.00 001822,0.00002496,0.00000341,0.00000431,0.00000544,0.00000385,0.000014 59,-0.00001176,0.00007026,0.00000866,-0.00008589,0.00000916,0.00001451 ,-0.00000902,-0.00002334,0.00001206,-0.00000017,0.00000145,0.00002537, 0.00001260,-0.00000429,0.00008675,-0.00002105,0.00002898,0.00025366,-0 .00031397,-0.00004509,0.00088870,0.00008101,0.00049534,-0.00001668,-0. 00006266,-0.00014679,0.00017563,0.00001041,0.00005966,0.00027877,-0.00 032371,-0.00020406,-0.01195819,0.00050307,-0.00491808,0.30023738,0.000 17955,0.00013964,0.00039696,-0.00199377,-0.00426645,0.00286681,-0.0261 5800,-0.00002705,-0.01073850,0.01211901,-0.04881175,0.00350440,-0.0001 0753,-0.00062201,-0.00124389,-0.00000588,-0.00030228,-0.00021834,0.000 14686,0.00015062,-0.00008421,-0.00002099,0.00003224,-0.00002418,-0.000 24867,-0.00002354,0.00010423,0.00070309,0.00004144,0.00007301,-0.00037 434,-0.00031036,0.00132358,-0.00129790,-0.00130561,0.00043208,0.000050 83,0.00000200,-0.00023871,-0.00006842,-0.00021434,-0.00033420,-0.00000 143,0.00000327,0.00001262,-0.00000098,0.00000699,0.00002349,0.00006451 ,0.00016442,0.00009054,0.00005882,-0.00000830,0.00000093,-0.00000927,0 .00000003,0.00000730,-0.00002058,-0.00000400,-0.00002182,-0.00000353,- 0.00001311,-0.00000948,-0.00001149,0.00001450,-0.00008500,0.00001726,0 .00002966,0.00007953,0.00001551,0.00000337,0.00000615,-0.00000646,0.00 000120,-0.00003396,-0.00005760,-0.00001355,-0.00003030,-0.00005922,0.0 0000068,0.00007735,-0.00013960,0.00015554,0.00017268,-0.00053800,0.000 17628,-0.00022151,-0.00020874,-0.00009768,-0.00007140,0.00005500,-0.00 005623,0.00018944,0.00012067,0.00027372,-0.00023350,0.02639266,-0.0005 7495,0.01175517,-0.00804879,0.05352285,0.00030679,-0.00005533,-0.00018 007,0.00104508,0.00247537,-0.00074907,0.01166395,-0.00126614,0.0051528 8,-0.09626399,0.00320272,-0.08875998,-0.02973979,-0.00044311,-0.017369 13,0.00265759,0.00162611,-0.00646270,-0.00184137,-0.00073830,0.0001094 9,-0.00005668,-0.00010963,0.00023954,0.00007702,0.00001057,-0.00013626 ,-0.00080319,-0.00060574,0.00064305,0.00007570,-0.00007412,-0.00043816 ,0.00074091,0.00089441,0.00051930,0.00014663,0.00004982,-0.00005632,0. 00022343,0.00023422,0.00032692,-0.00001182,0.00000943,-0.00000231,0.00 000365,-0.00008486,0.00000717,-0.00007257,-0.00016351,-0.00004826,-0.0 0002713,-0.00003485,0.00001318,0.00001042,-0.00001371,-0.00001217,0.00 001399,0.00000858,0.00002247,0.00001305,0.00001171,0.00000228,0.000022 31,-0.00001378,0.00009311,0.00004521,0.00005006,-0.00009241,0.00003288 ,-0.00001107,-0.00000536,0.00004857,0.00001857,0.00000642,0.00003716,0 .00002484,0.00001345,-0.00023592,0.00037716,-0.00034407,-0.00027463,0. 00052088,0.00006430,-0.00141422,0.00090588,0.00255135,0.00020823,-0.00 028374,-0.00016434,0.00021843,0.00031675,0.00031928,0.00083216,-0.0004 8983,-0.00030447,0.00995775,0.00016413,0.00450994,0.10275457,-0.006002 60,0.09901315,0.00097644,0.00024593,0.00102559,-0.01827598,0.02679209, 0.00528183,-0.11169983,0.10901062,0.01754088,0.00965818,-0.01771487,-0 .00390108,0.00054857,0.00041815,-0.00032395,-0.00062041,-0.00019035,-0 .00009384,0.00001872,0.00016008,0.00008598,-0.00001695,-0.00000938,-0. 00004963,-0.00009887,0.00007933,0.00001209,-0.00005173,-0.00007007,0.0 0001579,0.00001862,0.00002923,-0.00002998,0.00005601,-0.00001539,0.000 01088,-0.00001475,0.00000277,0.00002527,0.00000440,0.00000467,0.000006 68,-0.00000347,-0.00000272,0.00000253,-0.00000069,0.00000880,-0.000001 67,-0.00000497,-0.00000334,-0.00000802,0.00001051,0.00000338,-0.000001 97,-0.00000115,-0.00000577,-0.00000525,-0.00000081,-0.00000231,0.00000 518,0.00000238,0.00000139,0.00000293,0.00000131,-0.00000180,0.00000550 ,-0.00001686,0.00012634,-0.00005061,0.00002089,-0.00002377,0.00003946, 0.00001257,-0.00000118,0.00000670,0.00002384,0.00001276,-0.00000174,0. 00001231,-0.00001515,0.00001962,0.00006321,-0.00015592,-0.00002975,-0. 00003142,0.00038235,0.00074582,-0.00010736,-0.00036719,0.00092657,-0.0 0009659,-0.00001847,-0.00000640,-0.00012881,-0.00018790,0.00005179,-0. 00145267,-0.00363751,0.00205159,0.00109323,0.00047955,-0.00048131,0.12 570011,-0.00011733,0.00008031,0.00020329,-0.00157621,0.00326495,0.0003 1562,0.10891944,-0.23915878,-0.03119895,0.01129033,-0.02322073,-0.0045 1977,0.00052169,-0.00002392,-0.00092336,0.00007357,-0.00030615,0.00017 530,0.00017114,-0.00006209,-0.00008059,-0.00001282,0.00000904,0.000014 17,-0.00004006,0.00000149,-0.00005777,-0.00007179,-0.00012751,0.000278 09,0.00008415,-0.00001090,-0.00011063,0.00010372,0.00000586,0.00006225 ,-0.00008876,0.00002004,0.00006273,-0.00000662,0.00003112,0.00004118,- 0.00000848,-0.00000870,0.00000110,0.00000020,0.00002910,-0.00000543,0. 00000230,-0.00002393,-0.00001420,-0.00002858,0.00002118,0.00004167,0.0 0000099,0.00001840,-0.00000983,-0.00000225,-0.00001415,0.00001090,-0.0 0000538,0.00000511,0.00000836,-0.00000090,-0.00000430,0.00001159,-0.00 007055,0.00026380,-0.00002215,-0.00005738,0.00002576,0.00009150,-0.000 00410,0.00000098,-0.00000282,0.00000453,-0.00001019,0.00001966,-0.0000 0058,-0.00000095,0.00000916,-0.00012171,0.00015474,-0.00005008,0.00001 700,-0.00080355,-0.00049814,0.00013989,0.00127209,0.00024722,0.0000228 0,0.00050801,-0.00015691,0.00002171,0.00012884,0.00000670,-0.00336573, -0.00282905,0.00244839,-0.00007364,0.00100569,-0.00020905,-0.11699725, 0.26073091,0.00003397,0.00058976,0.00125241,-0.00835271,0.01337182,0.0 0136624,0.01773702,-0.03131408,-0.05651572,-0.00602254,0.01053623,0.00 120519,-0.00051419,-0.00003367,0.00070225,-0.00041009,0.00063411,-0.00 019392,0.00005859,-0.00003171,-0.00009799,0.00000133,0.00000126,-0.000 00956,0.00002998,-0.00008692,-0.00003746,0.00019485,0.00009214,-0.0000 5660,0.00000550,-0.00002775,0.00006456,-0.00001662,-0.00000099,-0.0000 1395,0.00002002,-0.00000122,-0.00000822,-0.00000465,0.00001220,-0.0000 2606,-0.00001072,-0.00001119,0.00000218,0.00000081,-0.00000739,0.00000 393,0.00000978,-0.00000145,0.00000160,0.00001171,0.00001364,0.00001262 ,-0.00000275,-0.00000396,0.00000177,-0.00000650,-0.00000832,0.00000634 ,-0.00000016,0.00000356,-0.00000176,-0.00000440,-0.00000555,-0.0000009 7,-0.00001503,-0.00012855,0.00002519,0.00000971,0.00002523,-0.00003807 ,-0.00000233,-0.00000638,0.00000162,-0.00000335,-0.00000010,-0.0000072 8,-0.00001002,-0.00000167,-0.00000419,0.00013980,-0.00020548,-0.000023 10,0.00065982,0.00045517,-0.00063852,0.00092350,0.00017761,-0.00172810 ,-0.00006793,-0.00014031,0.00006258,0.00001468,-0.00001923,-0.00004233 ,0.00108774,0.00185196,0.00004786,-0.00019672,-0.00082337,0.00040592,- 0.01996820,0.03464732,0.05838471,-0.00607466,0.00015373,-0.00286589,0. 00343159,-0.00344224,-0.03144411,-0.05157187,0.00401148,0.03043639,-0. 00261276,0.00232506,0.01810078,-0.00158745,-0.00324509,0.00027498,-0.0 0122437,-0.00083419,0.00014282,0.00010844,0.00015980,0.00005991,-0.000 08262,0.00002370,-0.00004363,-0.00020632,-0.00043544,-0.00006712,0.000 23762,0.00045141,0.00105213,0.00009105,0.00001828,0.00009111,0.0000061 6,0.00000611,-0.00003039,0.00000021,0.00000033,-0.00000559,-0.00001580 ,0.00002202,-0.00003848,-0.00001821,-0.00001863,0.00000537,0.00000450, -0.00000606,0.00000656,0.00002357,0.00000975,-0.00000545,0.00005642,0. 00006502,0.00017292,0.00000088,-0.00001232,-0.00000645,-0.00002774,-0. 00006350,0.00002642,-0.00000004,0.00000481,-0.00000113,-0.00000423,-0. 00000561,0.00000104,0.00002249,-0.00005931,-0.00002714,0.00002064,0.00 001356,-0.00001645,0.00002795,0.00000649,-0.00000663,0.00001953,0.0000 1559,0.00000349,0.00005942,-0.00004937,0.00012392,-0.00002331,0.000165 76,-0.00001737,0.00026603,0.00004804,0.00009857,0.00005175,-0.00021495 ,-0.00024126,-0.00005366,-0.00004026,0.00006300,-0.00000558,-0.0001053 7,0.00002812,0.00079071,0.00025080,-0.00050507,0.00013689,0.00062784,- 0.00003973,-0.00200558,0.00192602,0.01658961,0.05757153,-0.00081824,0. 00063083,0.00025804,0.00113255,-0.00101017,-0.00122103,0.00414479,-0.0 5154194,-0.03087361,-0.00362018,0.00127133,0.02741501,-0.00283717,-0.0 0449779,0.00129774,-0.00069511,-0.00021216,-0.00041611,0.00010519,0.00 001046,-0.00011352,-0.00008556,-0.00000034,-0.00008270,-0.00016969,-0. 00059394,-0.00004088,0.00019331,0.00063627,0.00142716,0.00014469,0.000 00818,0.00010018,-0.00002367,0.00001509,-0.00005462,-0.00003220,0.0000 0199,-0.00000925,-0.00005421,0.00003318,-0.00003834,-0.00001614,-0.000 02317,0.00000440,0.00000927,-0.00000553,0.00000447,0.00003460,0.000004 62,-0.00000071,0.00001245,0.00008828,0.00022256,0.00000648,0.,-0.00000 824,-0.00003351,-0.00007832,0.00002712,-0.00000345,0.00000237,-0.00000 295,-0.00000861,-0.00000405,-0.00000318,0.00005434,-0.00003984,-0.0000 1173,-0.00001861,0.00003208,0.00000521,0.00001672,-0.00000006,0.000002 96,0.00002513,0.00000764,0.00001132,0.00003283,-0.00002438,0.00002466, 0.00013636,-0.00015440,0.00002280,0.00015540,-0.00044210,-0.00043623,- 0.00011618,0.00046020,0.00016444,0.00002269,0.00022310,-0.00004013,0.0 0005510,0.00012396,-0.00003335,0.00078143,0.00097229,0.00012507,0.0002 9670,0.00081383,-0.00052805,0.00316207,-0.00328734,-0.02886577,-0.0019 2154,0.05593174,-0.00340388,-0.00006681,0.00091457,0.00077679,-0.00163 541,-0.01332442,0.02962823,-0.02988587,-0.30787270,0.00192141,-0.00035 413,-0.01075418,0.00123162,0.00177141,0.00171460,-0.00004932,-0.000306 79,0.00065161,0.00012106,-0.00007610,-0.00013807,-0.00000042,0.0000297 0,0.00004107,0.00009597,0.00025330,0.00005947,-0.00008690,-0.00031329, -0.00052033,-0.00006655,0.00002779,-0.00007441,-0.00000719,-0.00001604 ,0.00001334,0.00000643,0.00000034,0.00000438,0.00002588,-0.00003220,0. 00002180,0.00001688,0.00001781,-0.00000302,-0.00000736,0.00000695,-0.0 0000506,-0.00002003,0.00000874,-0.00000224,-0.00001448,-0.00006617,-0. 00008254,-0.00000164,0.00000391,0.00000356,0.00001440,0.00003596,-0.00 001336,0.00000114,-0.00000445,0.00000312,0.00000868,0.00000769,-0.0000 0021,-0.00000808,0.00003331,-0.00000312,0.00000080,-0.00001393,0.00000 324,0.00000087,0.00000707,-0.00000983,-0.00001016,-0.00000696,-0.00000 022,-0.00001587,-0.00000559,0.00003777,0.00004343,-0.00003657,-0.00008 394,-0.00018283,0.00000523,0.00011497,-0.00003188,0.00006472,-0.000004 11,0.00000520,0.00000395,-0.00002671,-0.00000709,0.00002856,-0.0000366 8,-0.00041761,0.00014209,0.00065180,0.00025093,-0.00001219,0.00035665, 0.00090254,-0.00124132,-0.00390313,-0.03120052,0.03137884,0.33190247,- 0.00140424,0.00174444,0.00134077,-0.13063024,0.11134985,0.03937859,-0. 01788441,0.02511498,0.00676040,0.00108766,0.00117505,0.00060160,-0.000 00687,-0.00053990,-0.00015052,-0.00044172,0.00075655,0.00013045,-0.000 13629,0.00016478,0.00007763,-0.00002834,-0.00010882,-0.00012500,-0.000 04555,-0.00004475,-0.00000363,-0.00003475,0.00007575,0.00007053,-0.000 01179,-0.00000779,0.00000701,-0.00000030,0.00000586,0.00000499,0.00001 645,-0.00000270,-0.00000161,-0.00000265,-0.00000209,-0.00000293,0.0000 0523,0.00000143,0.00000157,0.00000166,-0.00000558,-0.00000087,-0.00000 417,0.00000493,-0.00000262,0.00000507,-0.00000143,0.00002347,0.0000017 1,-0.00000905,0.00000003,-0.00000184,-0.00000490,0.00000069,0.00000381 ,-0.00000295,-0.00000047,0.00000366,0.00000351,0.00000141,0.00004502,- 0.00002720,-0.00001236,0.00001593,-0.00000320,-0.00000761,0.00000452,- 0.00000756,0.00002757,0.00006020,0.00001943,-0.00002188,0.00004209,0.0 0001524,-0.00004276,0.00035480,-0.00055338,-0.00017028,0.00019803,0.00 039066,0.00007251,-0.00001202,-0.00015694,-0.00009498,-0.00000148,-0.0 0007894,0.00004328,0.00004407,-0.00006750,-0.00002773,-0.00033451,-0.0 0104990,0.00005705,0.00038948,-0.00025695,-0.00035059,-0.00501715,-0.0 0107773,-0.00277596,0.00135194,-0.00020472,0.00013279,0.14079595,-0.00 098856,-0.00048656,-0.00005603,0.11155552,-0.21231277,-0.05436415,-0.0 0119228,0.00193175,0.00168360,-0.00021068,0.00069386,0.00026854,-0.000 09042,0.00021709,-0.00002586,-0.00012555,0.00060764,0.00063016,0.00015 055,-0.00022468,0.00002089,0.00001279,0.00012111,-0.00004549,0.0000199 6,0.00002036,0.00000514,0.00000677,-0.00004716,-0.00006304,-0.00000812 ,0.00001094,0.00001007,-0.00000865,-0.00000779,-0.00001363,-0.00000061 ,-0.00000118,0.00000098,0.00000176,-0.00001383,-0.00000436,0.00000436, 0.00000299,-0.00000095,0.00000051,0.00000415,-0.00000076,-0.00000108,0 .00000479,0.00000277,-0.00000295,-0.00000791,-0.00000953,-0.00000250,0 .00000014,0.00000316,0.00000212,0.00000505,-0.00000457,-0.00000068,-0. 00000147,0.00000074,0.00000135,0.00000375,-0.00000379,0.00004830,0.000 03129,-0.00001735,-0.00000475,-0.00000302,-0.00000215,0.00001798,0.000 00972,-0.00000230,-0.00001968,0.00000477,0.00002320,0.00002545,-0.0000 1491,0.00001006,-0.00032767,-0.00006833,0.00086901,-0.00000640,-0.0001 8145,-0.00005523,-0.00000587,0.00002430,-0.00000428,0.00002729,-0.0000 0275,0.00000507,-0.00003687,0.00004426,-0.00001906,0.00010393,0.000247 62,-0.00029120,0.00010307,0.00007673,-0.00004839,-0.00081252,0.0013271 5,0.00000652,0.00037804,0.00032278,0.00039896,-0.12372073,0.22723394,0 .02000643,-0.02360835,-0.01522555,0.03855426,-0.05337080,-0.06508144,- 0.00945360,0.01364270,0.00392384,0.00060834,0.00031286,-0.00016588,0.0 0022225,-0.00046994,-0.00035878,-0.00072483,-0.00540131,0.00060414,-0. 00059696,0.00039975,0.00036268,-0.00004485,-0.00000007,0.00015856,0.00 000344,-0.00002158,0.00001680,0.00006412,0.00002491,0.00011431,0.00002 125,0.00003231,-0.00004761,0.00000432,0.00000581,0.00001176,-0.0000155 0,0.00000524,0.00000653,0.00000275,0.00000224,0.00001712,0.00000074,0. 00000452,-0.00000136,-0.00000078,0.00000234,-0.00000015,0.00000054,0.0 0000055,0.00000198,0.00000484,-0.00000827,0.00000226,0.00000189,0.0000 1131,-0.00000005,-0.00000064,-0.00000060,0.00000060,-0.00000290,0.0000 0006,-0.00000110,0.00000002,-0.00000073,0.00000084,-0.00000763,0.00002 496,0.00000102,-0.00001164,-0.00000263,0.00000416,0.00002035,0.0000212 6,-0.00006023,-0.00004562,-0.00001520,0.00001538,0.00003056,-0.0000328 5,0.00001506,-0.00074434,0.00153496,0.00004154,0.00036812,0.00029165,0 .00032168,-0.00015498,0.00003897,-0.00015843,-0.00009442,-0.00007815,0 .00008136,0.00010473,0.00001086,-0.00003346,0.00019679,-0.00029787,0.0 0014678,0.00008128,0.00004663,-0.00007383,-0.00373486,-0.00047958,-0.0 0056532,0.00037340,0.00039843,0.00068315,-0.03987917,0.05905526,0.0771 2834,-0.00142797,-0.00131134,0.00130533,-0.11057363,-0.10583965,0.0379 4972,-0.01480057,-0.02517284,0.00923179,-0.00479415,0.00163468,-0.0039 7948,0.00038535,0.00017263,-0.00052232,0.00020819,0.00046796,0.0002078 7,-0.00001876,0.00008055,-0.00001115,0.00002049,-0.00004858,-0.0000954 6,-0.00003777,-0.00006410,-0.00003377,0.00002236,0.00008735,0.00010856 ,-0.00000504,-0.00007261,-0.00009032,0.00005118,0.00004523,0.00010437, -0.00000490,0.00000850,0.00001376,0.00001578,0.00004716,0.00004826,-0. 00000565,-0.00000495,0.00000056,0.00000163,-0.00000672,0.00000035,-0.0 0000394,-0.00003142,-0.00001721,-0.00000036,0.00002011,0.00003643,0.00 000178,-0.00000447,-0.00000533,-0.00000288,-0.00001426,0.00001310,0.00 000150,0.00000474,0.00000153,0.00000101,-0.00000622,0.00001720,-0.0000 0229,-0.00000111,-0.00001610,0.00000229,0.00000396,0.00000807,-0.00001 084,-0.00000117,0.00003219,0.00003688,0.00000970,-0.00000088,0.0000451 7,-0.00001480,0.00000349,0.00019065,-0.00004828,-0.00018020,0.00000954 ,-0.00004930,0.00011238,-0.00002319,-0.00000902,-0.00002140,-0.0000305 3,0.00004400,0.00003750,0.00003660,-0.00001063,-0.00003257,0.00009423, -0.00012243,-0.00006704,-0.00088451,-0.00143889,0.00067805,0.00103581, 0.00032248,0.00082458,0.00099904,0.00012205,-0.00006063,0.00996216,0.0 1543549,-0.00628006,0.11924651,0.00225715,0.00177786,-0.00177287,-0.10 707643,-0.23676855,0.06520146,0.00107123,0.00046288,-0.00066564,-0.000 06392,0.00119059,-0.00040828,0.00012171,0.00003499,-0.00013844,0.00055 028,0.00047998,-0.00106573,0.00007268,0.00020910,-0.00001673,-0.000006 95,0.00007140,0.00002639,0.00000248,-0.00000960,0.00000545,0.00006222, -0.00000550,0.00001590,0.00000706,0.00000899,-0.00001867,0.00000421,0. 00000298,0.00001618,-0.00000454,0.00000123,-0.00000185,0.00000544,0.00 001244,0.00000626,-0.00000557,-0.00000171,-0.00000053,0.00000234,-0.00 000036,0.00000221,0.00000404,-0.00000704,-0.00000091,0.00000154,0.0000 0689,-0.00000206,-0.00000069,0.00000394,-0.00000126,-0.00000206,-0.000 00277,0.00000516,-0.00000134,0.00000318,-0.00000090,-0.00000300,-0.000 00549,0.00000282,0.00000563,0.00002290,0.00001104,-0.00000190,0.000002 14,0.00000151,0.00001623,0.00000673,-0.00003750,-0.00003299,-0.0000046 0,0.00000596,-0.00004959,-0.00001127,0.00001378,-0.00027901,0.00020868 ,0.00019161,-0.00001931,-0.00001714,0.00001394,-0.00001101,-0.00000409 ,-0.00000818,-0.00000389,0.00000757,0.00001618,0.00000796,0.00000595,- 0.00000939,0.00024716,0.00033816,0.00000715,-0.00006105,0.00002998,0.0 0027274,-0.00011848,0.00087653,-0.00022324,-0.00025839,-0.00009025,-0. 00024345,-0.01228429,-0.02075320,0.00750622,0.11576097,0.25110732,0.01 781407,0.02668173,-0.01311077,0.03692214,0.06331111,-0.07049604,-0.006 62394,-0.01416680,0.00538640,-0.00305045,0.00066475,-0.00137316,0.0000 4654,-0.00017331,-0.00040503,-0.00182495,-0.00142317,-0.00687675,0.001 58733,0.00123741,-0.00001800,-0.00034389,0.00028475,-0.00017428,-0.000 12294,-0.00005283,-0.00003941,-0.00003054,-0.00000003,0.00031858,-0.00 003252,-0.00000090,-0.00009396,0.00004578,0.00003317,0.00008513,0.0000 0642,0.00000379,0.00000416,0.00004565,0.00001055,0.00005805,0.00000787 ,0.00001188,-0.00000075,-0.00000456,-0.00000418,-0.00000246,-0.0000199 1,-0.00000593,-0.00001465,0.00002192,-0.00001827,0.00005120,0.00000209 ,-0.00000691,-0.00000631,-0.00000601,-0.00000895,0.00000823,0.00000468 ,-0.00000148,0.00000307,0.00001087,0.00000330,0.00001446,0.00002931,0. 00004893,-0.00003976,0.00002688,-0.00000259,0.00000444,0.00010464,0.00 007906,-0.00009881,0.00002113,0.00001892,-0.00001016,0.00006259,-0.000 02707,0.00007926,-0.00035829,0.00041448,0.00009299,-0.00003541,0.00022 631,0.00023323,0.00003941,-0.00002573,-0.00005894,-0.00003652,0.000034 65,0.00003595,0.00003997,-0.00010808,-0.00007190,0.00025002,0.00029040 ,-0.00003997,-0.00076234,-0.00062320,0.00057549,0.00056150,0.00029007, 0.00048589,0.00057920,-0.00020902,0.00031215,-0.00514534,-0.00770272,0 .00304776,-0.03941954,-0.06940705,0.07919520,-0.09216677,0.08627011,0. 02934044,-0.00201085,0.00376588,0.00155291,0.00039941,-0.00088201,-0.0 0069578,-0.00003772,-0.00054574,0.00073803,-0.00121851,0.00397633,-0.0 0012235,0.00877554,-0.01148576,-0.00660400,0.00036380,-0.00058209,-0.0 0010808,0.00017745,0.00026287,0.00043032,0.00008899,0.00007497,-0.0000 3406,-0.00002958,-0.00046198,0.00058321,-0.00012228,0.00024148,-0.0000 6858,-0.00000874,-0.00001423,-0.00001067,-0.00000250,-0.00004459,-0.00 001987,0.00008123,-0.00002872,0.00004201,0.00000850,0.00002764,-0.0000 1843,0.00000184,-0.00000101,0.00000195,0.00000122,0.00000049,0.0000186 5,-0.00002392,-0.00001624,-0.00004304,0.00000108,0.00001512,0.00000430 ,0.00001101,0.00001861,-0.00001369,-0.00000514,-0.00000134,-0.00000275 ,-0.00000357,0.00000135,-0.00000885,-0.00003028,0.00016157,-0.00001139 ,-0.00003088,-0.00000822,0.00001235,-0.00003982,0.00002637,-0.00000712 ,-0.00009506,-0.00010269,0.00008277,-0.00017167,0.00006125,0.00018210, 0.00086959,-0.00187498,0.00105766,-0.00395611,-0.00246157,-0.00077430, -0.00145923,-0.00037464,-0.00054216,0.00007052,0.00003908,0.00018399,- 0.00020740,0.00066268,0.00057287,-0.00003198,0.00010019,-0.00015380,0. 00003631,0.00001871,-0.00009266,0.00029391,0.00014389,-0.00007459,0.00 004870,0.00003152,0.00013448,0.00106193,-0.00031475,0.00135913,-0.0000 0385,0.00006922,0.00005558,0.10110618,0.09448937,-0.22865789,-0.062928 83,-0.00018747,0.00162112,-0.00034501,-0.00005544,0.00005369,0.0000728 8,0.00006004,-0.00002497,0.00004467,-0.00041977,0.00081967,0.00040371, 0.00927168,-0.02784235,-0.00574025,-0.00119238,-0.00020341,0.00037953, 0.00024606,0.00019533,0.00040947,0.00009386,0.00004367,-0.00007110,-0. 00006215,-0.00047808,0.00045523,0.00004656,0.00022283,-0.00011567,-0.0 0000660,-0.00001231,0.00000558,-0.00007742,0.00001265,0.00001876,0.000 01940,-0.00006149,0.00007762,0.00001246,0.00002933,-0.00001513,-0.0000 0168,0.00002448,-0.00000374,-0.00000016,0.00001088,0.00001253,-0.00002 491,-0.00003359,-0.00002109,-0.00000285,0.00002636,0.00000633,0.000007 13,0.00001884,-0.00001652,-0.00000872,-0.00000477,-0.00000023,-0.00000 047,0.00000505,-0.00001088,-0.00000762,0.00015053,0.00001358,-0.000059 95,0.00000203,0.00002394,-0.00005339,0.00002728,0.00001777,-0.00010615 ,-0.00015348,0.00011219,0.00018574,-0.00015357,0.00006507,-0.00111054, -0.00020017,0.00068627,0.00136164,-0.00051561,0.00052546,-0.00014615,0 .00112498,-0.00036490,-0.00030266,-0.00003186,0.00011893,0.00022216,0. 00052525,-0.00016490,0.00002898,0.00004940,0.00009640,-0.00000762,-0.0 0002973,-0.00001622,-0.00019424,0.00002737,-0.00021879,-0.00016171,0.0 0012780,-0.00000909,-0.00005953,0.00098035,0.00061807,-0.00022083,0.00 085255,0.00013863,-0.10227897,0.25161004,0.02858605,-0.05894726,-0.055 55322,0.01523793,-0.02895184,-0.01583713,0.00057169,-0.00047808,0.0025 3041,-0.00001836,0.00014291,-0.00070105,-0.00028097,-0.00009586,0.0011 8755,-0.00472415,0.00787456,0.00179507,0.00023951,0.00000511,-0.000641 28,-0.00018110,-0.00013831,-0.00027268,-0.00001134,-0.00002191,0.00008 191,0.00006366,0.00017522,-0.00028976,0.00000748,-0.00007354,0.0000332 3,-0.00000699,-0.00000387,-0.00001177,-0.00000526,0.00000940,0.0000046 5,-0.00002787,0.00000813,-0.00002212,0.00000038,-0.00000846,0.00000423 ,0.00000142,0.00000188,-0.00000359,-0.00000176,-0.00000075,0.00000334, -0.00000640,0.00001367,-0.00000077,0.00000224,-0.00000935,-0.00000141, -0.00000223,-0.00000262,-0.00000311,0.00000388,-0.00000217,0.00000165, 0.00000005,0.00000397,-0.00000124,-0.00003689,-0.00004489,0.00000944,0 .00001658,-0.00000345,0.00000516,0.00004935,-0.00002554,-0.00001676,0. 00009722,0.00008257,-0.00010850,-0.00025225,0.00008657,-0.00013630,0.0 0082368,0.00124969,-0.00096299,0.00043705,-0.00029289,0.00044024,-0.00 035154,0.00021197,0.00024837,0.00004135,0.00020012,-0.00021562,0.00000 412,0.00006665,-0.00017570,0.00007105,0.00015678,-0.00003275,-0.000060 26,-0.00004644,0.00006820,-0.00072834,0.00041625,-0.00026495,0.0004023 4,0.00032374,0.00015313,0.00001016,0.00017212,-0.00621613,-0.00005544, 0.00026175,0.00203874,-0.03474449,0.06568764,0.06932925,-0.26577532,0. 00670485,-0.10258296,0.00562265,0.00025711,0.00121232,0.00073791,0.000 02510,0.00088360,-0.00012859,0.00002047,0.00037298,0.00063600,-0.00291 762,0.00179481,-0.01872191,0.00190055,-0.00733009,0.00054464,0.0007839 9,-0.00142758,-0.00004440,0.00014207,0.00039626,0.00001366,0.00008390, -0.00021846,-0.00063051,0.00062125,-0.00090046,0.00010328,-0.00050152, 0.00026878,0.00001671,0.00001329,-0.00000592,0.00001994,0.00002392,0.0 0000418,-0.00014604,0.00011418,-0.00014625,-0.00002444,-0.00007354,0.0 0003543,0.00000634,-0.00001128,0.00000284,0.00000365,0.00001533,-0.000 03988,0.00008165,0.00001897,0.00009459,-0.00000368,-0.00001327,-0.0000 0922,-0.00001414,-0.00003402,0.00002873,0.00000368,0.00000472,0.000005 42,0.00001066,-0.00000156,0.00002324,-0.00005246,-0.00012615,-0.000006 88,0.00005481,0.00001909,0.00001956,0.00004647,0.00001475,-0.00000329, -0.00000352,-0.00001615,0.00003820,0.00031470,-0.00046713,0.00108954,0 .00082428,0.00038878,0.00011904,0.00042268,-0.00009516,-0.00012637,0.0 0005457,-0.00011890,0.00007668,-0.00003337,0.00004516,0.00005430,-0.00 000088,-0.00009599,0.00003747,-0.00000661,-0.00001242,-0.00006143,0.00 003570,0.00002719,-0.00010794,0.00009501,-0.00003800,0.00010649,0.0001 8716,-0.00001687,0.00027290,0.00054695,-0.00001392,-0.00023676,0.00026 267,0.00001484,-0.00046846,-0.01174137,0.00070428,-0.00517157,0.286681 47,0.01205945,-0.04699715,0.00706953,0.00091358,-0.00074502,-0.0011066 4,-0.00047768,0.00046202,0.00066740,0.00041619,0.00015524,0.00011746,- 0.00034218,-0.00345505,0.00363100,-0.02892056,-0.00398076,-0.01115265, -0.00022438,0.00026519,-0.00154984,-0.00012600,0.00011634,-0.00014648, -0.00007456,-0.00000626,-0.00024384,-0.00130105,0.00043299,-0.00069010 ,0.00010099,-0.00042808,0.00028597,0.00001283,0.00001328,-0.00001505,- 0.00003743,0.00002538,0.00000768,-0.00017859,0.00005460,-0.00008490,-0 .00001796,-0.00006478,0.00002921,0.00000748,0.00000073,-0.00000263,-0. 00000006,0.00002082,-0.00004176,0.00004697,0.00001305,0.00008832,0.000 00459,-0.00000782,-0.00000888,-0.00001016,-0.00002490,0.00001660,0.000 00309,-0.00000138,0.00000523,0.00001033,0.00000256,0.00001495,0.000071 69,-0.00000285,-0.00003481,0.00001369,0.00000829,0.00002763,0.00005985 ,0.00002004,-0.00002072,0.00008078,0.00004084,-0.00002209,0.00015850,0 .00025985,0.00057292,-0.00025284,-0.00077478,-0.00037289,0.00056475,-0 .00016296,0.00019053,-0.00015555,0.00042449,-0.00010209,-0.00004690,0. 00004969,-0.00002191,0.00001669,0.00020924,-0.00013283,0.00001050,0.00 000298,-0.00005254,-0.00000448,0.00003626,0.00001807,-0.00037395,0.000 08377,-0.00025142,0.00019034,0.00028777,0.00010002,-0.00054393,0.00020 049,-0.00020395,0.00022607,-0.00004339,0.00018433,0.02551020,-0.000158 19,0.01199654,-0.00739028,0.05366747,-0.10581946,0.00667948,-0.1017312 2,-0.02986542,0.00109378,-0.01238512,0.00361965,-0.00010767,-0.0065178 7,0.00065900,0.00057795,-0.00027433,0.00095487,0.00266666,0.00008492,0 .01039729,-0.00383356,0.00444371,0.00182534,0.00088105,0.00103632,-0.0 0024000,-0.00018108,0.00003701,0.00006249,-0.00008297,0.00018531,0.000 57443,-0.00005252,0.00067169,-0.00000922,0.00026069,-0.00022521,0.0000 1209,0.00000925,0.00004914,0.00000544,-0.00000534,0.00000339,0.0001017 2,-0.00002753,0.00008346,0.00001928,0.00004028,-0.00001838,-0.00000669 ,0.00000042,-0.00000433,-0.00000376,-0.00002053,0.00002492,-0.00004216 ,0.00000520,-0.00000974,0.00000257,-0.00000826,0.00000075,0.00000469,0 .00000239,-0.00000499,0.00000373,-0.00000269,0.00000051,-0.00000299,0. 00000270,-0.00000265,0.00000443,0.00004123,-0.00003294,0.00000618,0.00 000456,-0.00001213,-0.00000685,-0.00000173,0.00005807,0.00006814,0.000 00166,-0.00001506,-0.00010953,-0.00006457,-0.00029661,0.00011828,0.000 52706,-0.00036493,-0.00010849,0.00039919,0.00026516,-0.00004880,0.0000 7591,-0.00012897,-0.00005745,-0.00003477,0.00001488,0.00004466,0.00007 032,-0.00010796,-0.00002480,-0.00009804,0.00007771,-0.00009064,-0.0000 6611,0.00018537,0.00008992,0.00017805,0.00014433,-0.00206967,-0.000224 73,-0.00078457,0.00007383,-0.00043140,0.00128167,0.00015383,0.00043895 ,0.00090072,0.00779792,0.00005208,0.00353428,0.11190614,-0.00876536,0. 10983368\\-0.00004707,-0.00001476,0.00004591,0.00000339,-0.00000099,-0 .00004401,-0.00000385,-0.00000152,0.00001856,0.00001262,-0.00000360,-0 .00002648,-0.00004047,-0.00000992,0.00003213,0.00006733,0.00008022,-0. 00004747,0.00001589,-0.00004683,0.00002064,-0.00000446,-0.00000058,0.0 0001029,-0.00000681,0.00000399,0.00000304,0.00001630,0.00000455,-0.000 00789,-0.00000064,-0.00000253,0.00000119,0.00000268,0.00000415,-0.0000 0316,-0.00000250,-0.00000290,0.00000178,0.00000083,-0.00000218,-0.0000 1069,-0.00000040,-0.00000006,0.00000002,0.00000207,-0.00000066,0.00000 056,0.00000682,0.00000186,0.00001058,-0.00000369,-0.00000173,0.0000004 7,0.00000099,-0.00000222,-0.00000218,0.00000133,0.00000164,0.00000046, -0.00000096,0.00000091,-0.00000279,0.00000116,-0.00000251,0.00000102,- 0.00000340,-0.00000353,-0.00000043,0.00000052,0.00000134,0.00000054,-0 .00000090,-0.00000481,-0.00000628,-0.00000278,-0.00000231,-0.00000155, 0.00000232,0.00000684,0.00000213,-0.00001510,-0.00000630,0.00001121,-0 .00000298,-0.00001230,-0.00001811,0.00000516,0.00000464,-0.00000033,0. 00000042,0.00000391,0.00000255,0.00000282,0.00000291,0.00000004,0.0000 0005,-0.00000168,0.00000310,-0.00000430,0.00000162,0.00000343,-0.00000 032,0.00000292,0.00000293,0.00000014,-0.00000137,-0.00000326,-0.000001 06,-0.00000112,0.00000720,-0.00000270,0.00000385,0.00000555,-0.0000043 5,0.00000014,-0.00000654,0.00000592,0.00000091,-0.00000415\\\@ The archive entry for this job was punched. K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 3 hours 4 minutes 37.8 seconds. Elapsed time: 0 days 0 hours 15 minutes 24.5 seconds. File lengths (MBytes): RWF= 455 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 08:43:06 2020.