Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556292/Gau-18863.inp" -scrdir="/scratch/webmo-13362/556292/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18864. 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). 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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 above --------------------------------------------- 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 1.52957 B2 1.53203 B3 1.53565 B4 1.5495 B5 1.52321 B6 1.75178 B7 1.51096 B8 1.53785 B9 1.56167 B10 1.5453 B11 1.1145 B12 1.11403 B13 1.53347 B14 1.11693 B15 1.11608 B16 1.5313 B17 1.54452 B18 1.11593 B19 1.11656 B20 1.11615 B21 1.11677 B22 1.11566 B23 1.11589 B24 1.11487 B25 1.11489 B26 1.11416 B27 1.908 B28 1.54489 B29 1.11272 B30 1.11297 B31 1.11285 B32 1.1151 B33 1.11458 B34 1.11494 B35 1.11709 B36 1.11615 B37 1.11669 B38 1.11445 B39 1.11447 A1 110.24616 A2 110.31642 A3 114.89687 A4 111.76592 A5 116.64103 A6 111.69146 A7 112.64588 A8 112.10709 A9 112.15415 A10 110.75613 A11 110.03123 A12 113.14402 A13 110.15251 A14 110.00074 A15 109.54281 A16 112.01155 A17 109.4889 A18 109.97246 A19 109.8482 A20 110.17064 A21 107.14534 A22 108.69731 A23 110.22244 A24 110.59731 A25 112.76984 A26 104.74199 A27 104.53678 A28 112.02403 A29 111.46792 A30 112.56772 A31 107.03519 A32 108.39939 A33 110.21568 A34 109.33567 A35 109.40581 A36 110.00826 A37 110.17619 A38 109.83394 D1 60.76711 D2 -58.94105 D3 -50.5429 D4 -137.85432 D5 155.82354 D6 40.96774 D7 -157.4173 D8 -166.91005 D9 -54.93033 D10 63.58415 D11 -176.50734 D12 -179.7853 D13 62.33864 D14 -58.94972 D15 -177.6867 D16 -67.89696 D17 175.02658 D18 63.64186 D19 -178.44427 D20 76.37616 D21 -58.504 D22 58.54374 D23 177.48246 D24 15.21858 D25 156.30491 D26 81.26753 D27 -50.0332 D28 68.96232 D29 -169.18553 D30 62.543 D31 177.01328 D32 -61.8401 D33 -178.59425 D34 69.9674 D35 -172.48552 D36 69.39206 D37 -172.85039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5296 estimate D2E/DX2 ! ! R2 R(1,6) 1.5232 estimate D2E/DX2 ! ! R3 R(1,39) 1.1144 estimate D2E/DX2 ! ! R4 R(1,40) 1.1145 estimate D2E/DX2 ! ! R5 R(2,3) 1.532 estimate D2E/DX2 ! ! R6 R(2,37) 1.1161 estimate D2E/DX2 ! ! R7 R(2,38) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 1.5356 estimate D2E/DX2 ! ! R9 R(3,35) 1.1149 estimate D2E/DX2 ! ! R10 R(3,36) 1.1171 estimate D2E/DX2 ! ! R11 R(4,5) 1.5495 estimate D2E/DX2 ! ! R12 R(4,33) 1.1151 estimate D2E/DX2 ! ! R13 R(4,34) 1.1146 estimate D2E/DX2 ! ! R14 R(5,6) 1.5323 estimate D2E/DX2 ! ! R15 R(5,10) 1.5617 estimate D2E/DX2 ! ! R16 R(5,29) 1.5449 estimate D2E/DX2 ! ! R17 R(6,7) 1.7518 estimate D2E/DX2 ! ! R18 R(6,28) 1.908 estimate D2E/DX2 ! ! R19 R(7,8) 1.511 estimate D2E/DX2 ! ! R20 R(7,27) 1.1142 estimate D2E/DX2 ! ! R21 R(7,28) 1.8925 estimate D2E/DX2 ! ! R22 R(8,9) 1.5378 estimate D2E/DX2 ! ! R23 R(8,25) 1.1149 estimate D2E/DX2 ! ! R24 R(8,26) 1.1149 estimate D2E/DX2 ! ! R25 R(9,10) 1.5476 estimate D2E/DX2 ! ! R26 R(9,18) 1.5445 estimate D2E/DX2 ! ! R27 R(9,24) 1.1159 estimate D2E/DX2 ! ! R28 R(10,11) 1.5453 estimate D2E/DX2 ! ! R29 R(10,23) 1.1157 estimate D2E/DX2 ! ! R30 R(11,12) 1.1145 estimate D2E/DX2 ! ! R31 R(11,13) 1.114 estimate D2E/DX2 ! ! R32 R(11,14) 1.5335 estimate D2E/DX2 ! ! R33 R(14,15) 1.1169 estimate D2E/DX2 ! ! R34 R(14,16) 1.1161 estimate D2E/DX2 ! ! R35 R(14,17) 1.5313 estimate D2E/DX2 ! ! R36 R(17,18) 1.5314 estimate D2E/DX2 ! ! R37 R(17,21) 1.1162 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) 1.1166 estimate D2E/DX2 ! ! R41 R(29,30) 1.1127 estimate D2E/DX2 ! ! R42 R(29,31) 1.113 estimate D2E/DX2 ! ! R43 R(29,32) 1.1129 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.7659 estimate D2E/DX2 ! ! A2 A(2,1,39) 110.1762 estimate D2E/DX2 ! ! A3 A(2,1,40) 109.8339 estimate D2E/DX2 ! ! A4 A(6,1,39) 107.8848 estimate D2E/DX2 ! ! A5 A(6,1,40) 109.9439 estimate D2E/DX2 ! ! A6 A(39,1,40) 107.1092 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.2462 estimate D2E/DX2 ! ! A8 A(1,2,37) 109.4058 estimate D2E/DX2 ! ! A9 A(1,2,38) 110.0083 estimate D2E/DX2 ! ! A10 A(3,2,37) 109.5291 estimate D2E/DX2 ! ! A11 A(3,2,38) 110.366 estimate D2E/DX2 ! ! A12 A(37,2,38) 107.229 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.3164 estimate D2E/DX2 ! ! A14 A(2,3,35) 110.2157 estimate D2E/DX2 ! ! A15 A(2,3,36) 109.3357 estimate D2E/DX2 ! ! A16 A(4,3,35) 110.7471 estimate D2E/DX2 ! ! A17 A(4,3,36) 109.6334 estimate D2E/DX2 ! ! A18 A(35,3,36) 106.5105 estimate D2E/DX2 ! ! A19 A(3,4,5) 114.8969 estimate D2E/DX2 ! ! A20 A(3,4,33) 107.0352 estimate D2E/DX2 ! ! A21 A(3,4,34) 108.3994 estimate D2E/DX2 ! ! A22 A(5,4,33) 109.2451 estimate D2E/DX2 ! ! A23 A(5,4,34) 110.4252 estimate D2E/DX2 ! ! A24 A(33,4,34) 106.4592 estimate D2E/DX2 ! ! A25 A(4,5,6) 108.9321 estimate D2E/DX2 ! ! A26 A(4,5,10) 109.7463 estimate D2E/DX2 ! ! A27 A(4,5,29) 109.5499 estimate D2E/DX2 ! ! A28 A(6,5,10) 112.1071 estimate D2E/DX2 ! ! A29 A(6,5,29) 104.5368 estimate D2E/DX2 ! ! A30 A(10,5,29) 111.8179 estimate D2E/DX2 ! ! A31 A(1,6,5) 122.1901 estimate D2E/DX2 ! ! A32 A(1,6,7) 116.641 estimate D2E/DX2 ! ! A33 A(1,6,28) 104.742 estimate D2E/DX2 ! ! A34 A(5,6,7) 121.1519 estimate D2E/DX2 ! ! A35 A(5,6,28) 102.6289 estimate D2E/DX2 ! ! A36 A(6,7,8) 111.6915 estimate D2E/DX2 ! ! A37 A(6,7,27) 112.7698 estimate D2E/DX2 ! ! A38 A(8,7,27) 121.2689 estimate D2E/DX2 ! ! A39 A(8,7,28) 117.6201 estimate D2E/DX2 ! ! A40 A(27,7,28) 115.8387 estimate D2E/DX2 ! ! A41 A(7,8,9) 112.6459 estimate D2E/DX2 ! ! A42 A(7,8,25) 108.2028 estimate D2E/DX2 ! ! A43 A(7,8,26) 107.329 estimate D2E/DX2 ! ! A44 A(9,8,25) 110.2224 estimate D2E/DX2 ! ! A45 A(9,8,26) 110.5973 estimate D2E/DX2 ! ! A46 A(25,8,26) 107.663 estimate D2E/DX2 ! ! A47 A(8,9,10) 112.1114 estimate D2E/DX2 ! ! A48 A(8,9,18) 107.0621 estimate D2E/DX2 ! ! A49 A(8,9,24) 108.893 estimate D2E/DX2 ! ! A50 A(10,9,18) 112.0116 estimate D2E/DX2 ! ! A51 A(10,9,24) 108.6973 estimate D2E/DX2 ! ! A52 A(18,9,24) 107.9418 estimate D2E/DX2 ! ! A53 A(5,10,9) 115.1898 estimate D2E/DX2 ! ! A54 A(5,10,11) 112.1542 estimate D2E/DX2 ! ! A55 A(5,10,23) 107.1453 estimate D2E/DX2 ! ! A56 A(9,10,11) 110.2643 estimate D2E/DX2 ! ! A57 A(9,10,23) 104.7493 estimate D2E/DX2 ! ! A58 A(11,10,23) 106.6591 estimate D2E/DX2 ! ! A59 A(10,11,12) 110.7561 estimate D2E/DX2 ! ! A60 A(10,11,13) 110.0312 estimate D2E/DX2 ! ! A61 A(10,11,14) 113.144 estimate D2E/DX2 ! ! A62 A(12,11,13) 107.3377 estimate D2E/DX2 ! ! A63 A(12,11,14) 108.117 estimate D2E/DX2 ! ! A64 A(13,11,14) 107.2248 estimate D2E/DX2 ! ! A65 A(11,14,15) 110.1525 estimate D2E/DX2 ! ! A66 A(11,14,16) 110.0007 estimate D2E/DX2 ! ! A67 A(11,14,17) 109.5428 estimate D2E/DX2 ! ! A68 A(15,14,16) 107.1351 estimate D2E/DX2 ! ! A69 A(15,14,17) 109.769 estimate D2E/DX2 ! ! A70 A(16,14,17) 110.212 estimate D2E/DX2 ! ! A71 A(14,17,18) 109.4019 estimate D2E/DX2 ! ! A72 A(14,17,21) 110.1487 estimate D2E/DX2 ! ! A73 A(14,17,22) 110.0157 estimate D2E/DX2 ! ! A74 A(18,17,21) 109.8482 estimate D2E/DX2 ! ! A75 A(18,17,22) 110.1706 estimate D2E/DX2 ! ! A76 A(21,17,22) 107.2327 estimate D2E/DX2 ! ! A77 A(9,18,17) 112.941 estimate D2E/DX2 ! ! A78 A(9,18,19) 109.4889 estimate D2E/DX2 ! ! A79 A(9,18,20) 109.9725 estimate D2E/DX2 ! ! A80 A(17,18,19) 108.4976 estimate D2E/DX2 ! ! A81 A(17,18,20) 108.927 estimate D2E/DX2 ! ! A82 A(19,18,20) 106.8183 estimate D2E/DX2 ! ! A83 A(5,29,30) 112.024 estimate D2E/DX2 ! ! A84 A(5,29,31) 111.4679 estimate D2E/DX2 ! ! A85 A(5,29,32) 112.5677 estimate D2E/DX2 ! ! A86 A(30,29,31) 106.317 estimate D2E/DX2 ! ! A87 A(30,29,32) 105.8483 estimate D2E/DX2 ! ! A88 A(31,29,32) 108.2435 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -50.5429 estimate D2E/DX2 ! ! D2 D(6,1,2,37) 69.9674 estimate D2E/DX2 ! ! D3 D(6,1,2,38) -172.4855 estimate D2E/DX2 ! ! D4 D(39,1,2,3) 69.3921 estimate D2E/DX2 ! ! D5 D(39,1,2,37) -170.0976 estimate D2E/DX2 ! ! D6 D(39,1,2,38) -52.5506 estimate D2E/DX2 ! ! D7 D(40,1,2,3) -172.8504 estimate D2E/DX2 ! ! D8 D(40,1,2,37) -52.3401 estimate D2E/DX2 ! ! D9 D(40,1,2,38) 65.207 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 40.6609 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -137.8543 estimate D2E/DX2 ! ! D12 D(2,1,6,28) 156.3049 estimate D2E/DX2 ! ! D13 D(39,1,6,5) -80.6104 estimate D2E/DX2 ! ! D14 D(39,1,6,7) 100.8744 estimate D2E/DX2 ! ! D15 D(39,1,6,28) 35.0336 estimate D2E/DX2 ! ! D16 D(40,1,6,5) 162.9055 estimate D2E/DX2 ! ! D17 D(40,1,6,7) -15.6098 estimate D2E/DX2 ! ! D18 D(40,1,6,28) -81.4506 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 60.7671 estimate D2E/DX2 ! ! D20 D(1,2,3,35) -61.8401 estimate D2E/DX2 ! ! D21 D(1,2,3,36) -178.5942 estimate D2E/DX2 ! ! D22 D(37,2,3,4) -59.6691 estimate D2E/DX2 ! ! D23 D(37,2,3,35) 177.7237 estimate D2E/DX2 ! ! D24 D(37,2,3,36) 60.9695 estimate D2E/DX2 ! ! D25 D(38,2,3,4) -177.5021 estimate D2E/DX2 ! ! D26 D(38,2,3,35) 59.8907 estimate D2E/DX2 ! ! D27 D(38,2,3,36) -56.8635 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -58.941 estimate D2E/DX2 ! ! D29 D(2,3,4,33) 62.543 estimate D2E/DX2 ! ! D30 D(2,3,4,34) 177.0133 estimate D2E/DX2 ! ! D31 D(35,3,4,5) 63.354 estimate D2E/DX2 ! ! D32 D(35,3,4,33) -175.162 estimate D2E/DX2 ! ! D33 D(35,3,4,34) -60.6917 estimate D2E/DX2 ! ! D34 D(36,3,4,5) -179.4012 estimate D2E/DX2 ! ! D35 D(36,3,4,33) -57.9172 estimate D2E/DX2 ! ! D36 D(36,3,4,34) 56.5531 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 43.6219 estimate D2E/DX2 ! ! D38 D(3,4,5,10) 166.7043 estimate D2E/DX2 ! ! D39 D(3,4,5,29) -70.1683 estimate D2E/DX2 ! ! D40 D(33,4,5,6) -76.6512 estimate D2E/DX2 ! ! D41 D(33,4,5,10) 46.4312 estimate D2E/DX2 ! ! D42 D(33,4,5,29) 169.5585 estimate D2E/DX2 ! ! D43 D(34,4,5,6) 166.5892 estimate D2E/DX2 ! ! D44 D(34,4,5,10) -70.3284 estimate D2E/DX2 ! ! D45 D(34,4,5,29) 52.799 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -35.7592 estimate D2E/DX2 ! ! D47 D(4,5,6,7) 142.6901 estimate D2E/DX2 ! ! D48 D(4,5,6,28) -152.4504 estimate D2E/DX2 ! ! D49 D(10,5,6,1) -157.4173 estimate D2E/DX2 ! ! D50 D(10,5,6,7) 21.0319 estimate D2E/DX2 ! ! D51 D(10,5,6,28) 85.8914 estimate D2E/DX2 ! ! D52 D(29,5,6,1) 81.2675 estimate D2E/DX2 ! ! D53 D(29,5,6,7) -100.2832 estimate D2E/DX2 ! ! D54 D(29,5,6,28) -35.4237 estimate D2E/DX2 ! ! D55 D(4,5,10,9) -160.8885 estimate D2E/DX2 ! ! D56 D(4,5,10,11) 71.8995 estimate D2E/DX2 ! ! D57 D(4,5,10,23) -44.8143 estimate D2E/DX2 ! ! D58 D(6,5,10,9) -39.6981 estimate D2E/DX2 ! ! D59 D(6,5,10,11) -166.9101 estimate D2E/DX2 ! ! D60 D(6,5,10,23) 76.3762 estimate D2E/DX2 ! ! D61 D(29,5,10,9) 77.3307 estimate D2E/DX2 ! ! D62 D(29,5,10,11) -49.8813 estimate D2E/DX2 ! ! D63 D(29,5,10,23) -166.595 estimate D2E/DX2 ! ! D64 D(4,5,29,30) 66.5669 estimate D2E/DX2 ! ! D65 D(4,5,29,31) -174.4376 estimate D2E/DX2 ! ! D66 D(4,5,29,32) -52.5854 estimate D2E/DX2 ! ! D67 D(6,5,29,30) -50.0332 estimate D2E/DX2 ! ! D68 D(6,5,29,31) 68.9623 estimate D2E/DX2 ! ! D69 D(6,5,29,32) -169.1855 estimate D2E/DX2 ! ! D70 D(10,5,29,30) -171.5394 estimate D2E/DX2 ! ! D71 D(10,5,29,31) -52.5438 estimate D2E/DX2 ! ! D72 D(10,5,29,32) 69.3083 estimate D2E/DX2 ! ! D73 D(1,6,7,8) 155.8235 estimate D2E/DX2 ! ! D74 D(1,6,7,27) 15.2186 estimate D2E/DX2 ! ! D75 D(5,6,7,8) -22.7082 estimate D2E/DX2 ! ! D76 D(5,6,7,27) -163.3132 estimate D2E/DX2 ! ! D77 D(6,7,8,9) 40.9677 estimate D2E/DX2 ! ! D78 D(6,7,8,25) -81.1366 estimate D2E/DX2 ! ! D79 D(6,7,8,26) 162.9385 estimate D2E/DX2 ! ! D80 D(27,7,8,9) 177.7593 estimate D2E/DX2 ! ! D81 D(27,7,8,25) 55.6549 estimate D2E/DX2 ! ! D82 D(27,7,8,26) -60.27 estimate D2E/DX2 ! ! D83 D(28,7,8,9) -28.9586 estimate D2E/DX2 ! ! D84 D(28,7,8,25) -151.063 estimate D2E/DX2 ! ! D85 D(28,7,8,26) 93.0121 estimate D2E/DX2 ! ! D86 D(7,8,9,10) -62.4134 estimate D2E/DX2 ! ! D87 D(7,8,9,18) 174.3657 estimate D2E/DX2 ! ! D88 D(7,8,9,24) 57.9026 estimate D2E/DX2 ! ! D89 D(25,8,9,10) 58.5437 estimate D2E/DX2 ! ! D90 D(25,8,9,18) -64.6772 estimate D2E/DX2 ! ! D91 D(25,8,9,24) 178.8598 estimate D2E/DX2 ! ! D92 D(26,8,9,10) 177.4825 estimate D2E/DX2 ! ! D93 D(26,8,9,18) 54.2616 estimate D2E/DX2 ! ! D94 D(26,8,9,24) -62.2015 estimate D2E/DX2 ! ! D95 D(8,9,10,5) 61.9257 estimate D2E/DX2 ! ! D96 D(8,9,10,11) -169.913 estimate D2E/DX2 ! ! D97 D(8,9,10,23) -55.5069 estimate D2E/DX2 ! ! D98 D(18,9,10,5) -177.6867 estimate D2E/DX2 ! ! D99 D(18,9,10,11) -49.5253 estimate D2E/DX2 ! ! D100 D(18,9,10,23) 64.8808 estimate D2E/DX2 ! ! D101 D(24,9,10,5) -58.504 estimate D2E/DX2 ! ! D102 D(24,9,10,11) 69.6574 estimate D2E/DX2 ! ! D103 D(24,9,10,23) -175.9365 estimate D2E/DX2 ! ! D104 D(8,9,18,17) 176.3994 estimate D2E/DX2 ! ! D105 D(8,9,18,19) 55.3857 estimate D2E/DX2 ! ! D106 D(8,9,18,20) -61.6908 estimate D2E/DX2 ! ! D107 D(10,9,18,17) 53.1167 estimate D2E/DX2 ! ! D108 D(10,9,18,19) -67.897 estimate D2E/DX2 ! ! D109 D(10,9,18,20) 175.0266 estimate D2E/DX2 ! ! D110 D(24,9,18,17) -66.5098 estimate D2E/DX2 ! ! D111 D(24,9,18,19) 172.4765 estimate D2E/DX2 ! ! D112 D(24,9,18,20) 55.4 estimate D2E/DX2 ! ! D113 D(5,10,11,12) -54.9303 estimate D2E/DX2 ! ! D114 D(5,10,11,13) 63.5842 estimate D2E/DX2 ! ! D115 D(5,10,11,14) -176.5073 estimate D2E/DX2 ! ! D116 D(9,10,11,12) 175.2637 estimate D2E/DX2 ! ! D117 D(9,10,11,13) -66.2218 estimate D2E/DX2 ! ! D118 D(9,10,11,14) 53.6867 estimate D2E/DX2 ! ! D119 D(23,10,11,12) 62.0752 estimate D2E/DX2 ! ! D120 D(23,10,11,13) -179.4103 estimate D2E/DX2 ! ! D121 D(23,10,11,14) -59.5018 estimate D2E/DX2 ! ! D122 D(10,11,14,15) -179.7853 estimate D2E/DX2 ! ! D123 D(10,11,14,16) 62.3386 estimate D2E/DX2 ! ! D124 D(10,11,14,17) -58.9497 estimate D2E/DX2 ! ! D125 D(12,11,14,15) 57.1652 estimate D2E/DX2 ! ! D126 D(12,11,14,16) -60.7109 estimate D2E/DX2 ! ! D127 D(12,11,14,17) 178.0007 estimate D2E/DX2 ! ! D128 D(13,11,14,15) -58.2837 estimate D2E/DX2 ! ! D129 D(13,11,14,16) -176.1597 estimate D2E/DX2 ! ! D130 D(13,11,14,17) 62.5519 estimate D2E/DX2 ! ! D131 D(11,14,17,18) 58.9875 estimate D2E/DX2 ! ! D132 D(11,14,17,21) -61.8537 estimate D2E/DX2 ! ! D133 D(11,14,17,22) -179.8561 estimate D2E/DX2 ! ! D134 D(15,14,17,18) -179.9446 estimate D2E/DX2 ! ! D135 D(15,14,17,21) 59.2142 estimate D2E/DX2 ! ! D136 D(15,14,17,22) -58.7883 estimate D2E/DX2 ! ! D137 D(16,14,17,18) -62.1732 estimate D2E/DX2 ! ! D138 D(16,14,17,21) 176.9856 estimate D2E/DX2 ! ! D139 D(16,14,17,22) 58.9831 estimate D2E/DX2 ! ! D140 D(14,17,18,9) -57.3818 estimate D2E/DX2 ! ! D141 D(14,17,18,19) 64.1932 estimate D2E/DX2 ! ! D142 D(14,17,18,20) -179.8779 estimate D2E/DX2 ! ! D143 D(21,17,18,9) 63.6419 estimate D2E/DX2 ! ! D144 D(21,17,18,19) -174.7831 estimate D2E/DX2 ! ! D145 D(21,17,18,20) -58.8542 estimate D2E/DX2 ! ! D146 D(22,17,18,9) -178.4443 estimate D2E/DX2 ! ! D147 D(22,17,18,19) -56.8692 estimate D2E/DX2 ! ! D148 D(22,17,18,20) 59.0597 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 1.529565 3 6 0 1.437373 0.000000 2.059731 4 6 0 2.180991 1.256702 1.584400 5 6 0 2.265004 1.422244 0.046059 6 6 0 0.898988 1.092225 -0.564830 7 6 0 0.277771 1.990790 -1.934286 8 6 0 0.915062 3.356565 -2.041601 9 6 0 2.424776 3.330093 -1.749978 10 6 0 2.730809 2.871130 -0.304035 11 6 0 4.223337 3.098948 0.025228 12 1 0 4.434958 2.851220 1.091043 13 1 0 4.858572 2.433256 -0.602775 14 6 0 4.683858 4.539179 -0.230086 15 1 0 5.767155 4.646796 0.019752 16 1 0 4.122627 5.242193 0.430535 17 6 0 4.453470 4.897504 -1.700937 18 6 0 2.966111 4.748503 -2.033901 19 1 0 2.392370 5.493228 -1.432644 20 1 0 2.807510 5.009337 -3.107919 21 1 0 5.057967 4.228539 -2.358862 22 1 0 4.788795 5.944667 -1.896308 23 1 0 2.150101 3.568994 0.344387 24 1 0 2.917805 2.625310 -2.460904 25 1 0 0.396840 4.039650 -1.329020 26 1 0 0.721348 3.733302 -3.072871 27 1 0 -0.817786 1.850693 -2.080840 28 35 0 1.359905 0.485376 -2.314049 29 6 0 3.218517 0.355867 -0.537335 30 1 0 2.813571 -0.674068 -0.421553 31 1 0 3.380604 0.507358 -1.627972 32 1 0 4.211536 0.350245 -0.035015 33 1 0 1.649800 2.135015 2.020121 34 1 0 3.201997 1.251512 2.031394 35 1 0 1.969710 -0.922413 1.729800 36 1 0 1.419732 -0.025859 3.176378 37 1 0 -0.534467 0.906973 1.900412 38 1 0 -0.555149 -0.890408 1.911648 39 1 0 0.368184 -0.979126 -0.384383 40 1 0 -1.040212 0.130480 -0.378136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529565 0.000000 3 C 2.511679 1.532031 0.000000 4 C 2.974281 2.517743 1.535646 0.000000 5 C 2.674910 3.058400 2.600504 1.549502 0.000000 6 C 1.523210 2.527375 2.893291 2.507942 1.532350 7 C 2.789600 4.004830 4.610867 4.067221 2.862535 8 C 4.033857 4.985689 5.325435 4.377201 3.149963 9 C 4.475654 5.265402 5.155421 3.934013 2.625103 10 C 3.974059 4.366096 3.937480 2.544575 1.561669 11 C 5.238386 5.450054 4.637270 3.161655 2.578146 12 H 5.384114 5.290615 4.248920 2.804684 2.800476 13 H 5.467156 5.837237 4.971345 3.652048 2.858274 14 C 6.526531 6.755667 6.032169 4.509030 3.955047 15 H 7.406293 7.558593 6.670925 5.177010 4.760619 16 H 6.682964 6.759032 6.111093 4.580992 4.265044 17 C 6.834627 7.365805 6.872045 5.404908 4.463049 18 C 5.956749 6.636595 6.453150 5.089321 3.985196 19 H 6.160475 6.683836 6.579077 5.205323 4.333093 20 H 6.529528 7.381181 7.326346 6.040915 4.807196 21 H 7.001986 7.653982 7.107264 5.714728 4.632448 22 H 7.865597 8.367092 7.888050 6.394762 5.531241 23 H 4.180819 4.331893 4.023444 2.623981 2.170423 24 H 4.632698 5.597292 5.433237 4.333644 2.856288 25 H 4.271130 4.964651 5.374487 4.406360 3.497384 26 H 4.888805 5.969949 6.387005 5.473050 4.177509 27 H 2.902367 4.138703 5.065090 4.772785 3.769730 28 Br 2.727592 4.105886 4.401311 4.057959 2.695744 29 C 3.282411 3.841558 3.169205 2.527790 1.544894 30 H 2.923740 3.489615 2.916343 2.855149 2.216779 31 H 3.786316 4.653593 4.199131 3.509974 2.209968 32 H 4.226220 4.506398 3.493796 2.750870 2.223678 33 H 3.370611 2.742403 2.145923 1.115101 2.187107 34 H 3.993198 3.474320 2.163558 1.114577 2.201967 35 H 2.778995 2.184192 1.114936 2.194157 2.901655 36 H 3.479322 2.174466 1.117086 2.181484 3.551110 37 H 2.172515 1.116147 2.176267 2.756064 3.397230 38 H 2.180691 1.116693 2.187442 3.493371 4.096589 39 H 1.114449 2.181156 2.841750 3.487306 3.090272 40 H 1.114474 2.176784 3.478311 3.936505 3.573940 6 7 8 9 10 6 C 0.000000 7 C 1.751782 0.000000 8 C 2.703396 1.510959 0.000000 9 C 2.956460 2.537190 1.537850 0.000000 10 C 2.566726 3.074103 2.559633 1.547597 0.000000 11 C 3.927645 4.542598 3.909327 2.537638 1.545301 12 H 4.282413 5.212980 4.739041 3.513055 2.202445 13 H 4.180683 4.790870 4.298138 2.836152 2.192796 14 C 5.130184 5.367698 4.345571 2.979163 2.569486 15 H 6.056051 6.403590 5.427401 4.004641 3.532312 16 H 5.348349 5.562995 4.467161 3.360575 2.845820 17 C 5.329655 5.093122 3.874387 2.564133 3.004178 18 C 4.449667 3.852542 2.478781 1.544521 2.563656 19 H 4.727803 4.121922 2.668070 2.186528 2.874665 20 H 5.045149 4.109577 2.729478 2.193251 3.526979 21 H 5.509276 5.295098 4.245546 2.848094 3.388294 22 H 6.360002 5.998660 4.661030 3.527889 4.027067 23 H 2.919990 3.344951 2.695067 2.125767 1.115655 24 H 3.165607 2.765813 2.172908 1.115891 2.178871 25 H 3.086009 2.139708 1.114868 2.189338 2.804183 26 H 3.646520 2.128258 1.114886 2.194148 3.528133 27 H 2.412649 1.114159 2.296073 3.579427 4.097664 28 Br 1.908004 1.892487 2.918192 3.089424 3.407544 29 C 2.433761 3.643135 4.070985 3.308558 2.572710 30 H 2.608821 3.977451 4.740770 4.236647 3.548110 31 H 2.762382 3.452821 3.790511 2.982671 2.786119 32 H 3.435726 4.666169 4.891942 3.874675 2.935948 33 H 2.886710 4.188149 4.304603 4.030192 2.666860 34 H 3.474132 4.982393 5.123535 4.384443 2.880869 35 H 3.235821 4.977443 5.800466 5.513597 4.371124 36 H 3.939279 5.611581 6.238813 6.044958 4.714313 37 H 2.857714 4.066854 4.862212 5.287153 4.402219 38 H 3.489741 4.877116 5.985522 6.332463 5.464059 39 H 2.145882 3.351235 4.673721 4.966265 4.518066 40 H 2.172626 2.760333 4.122843 4.911783 4.662322 11 12 13 14 15 11 C 0.000000 12 H 1.114502 0.000000 13 H 1.114027 1.795317 0.000000 14 C 1.533470 2.157902 2.145771 0.000000 15 H 2.186147 2.479215 2.472412 1.116930 0.000000 16 H 2.183556 2.500114 3.082121 1.116077 1.796583 17 C 2.503479 3.461614 2.728110 1.531300 2.179311 18 C 2.922612 3.939857 3.315101 2.499644 3.474720 19 H 3.348195 4.185854 4.016748 2.758128 3.770289 20 H 3.933289 4.993730 4.137486 3.467514 4.321257 21 H 2.767032 3.766563 2.519254 2.183608 2.517080 22 H 3.479966 4.314960 3.742740 2.182362 2.512557 23 H 2.149678 2.508638 3.085909 2.773302 3.788156 24 H 2.847736 3.868995 2.693716 3.429051 4.284724 25 H 4.166652 4.855458 4.797394 4.453729 5.570287 26 H 4.718532 5.648641 4.990803 4.942909 5.988235 27 H 5.604158 6.217171 5.894497 6.396979 7.456013 28 Br 4.527937 5.162153 4.354695 5.641355 6.495221 29 C 2.975002 3.218406 2.647567 4.443167 5.021751 30 H 4.052493 4.164672 3.724289 5.541893 6.101639 31 H 3.187414 3.741443 2.635243 4.461854 5.054263 32 H 2.749389 2.751873 2.253873 4.219990 4.569825 33 H 3.395859 3.022125 4.155087 4.477604 5.221411 34 H 2.912191 2.227895 3.328604 4.256637 4.706877 35 H 4.914850 4.552556 5.004693 6.405993 6.954203 36 H 5.249225 4.660235 5.670526 6.564913 7.120258 37 H 5.563971 5.397255 6.138433 6.705435 7.565289 38 H 6.504419 6.290814 6.832089 7.843126 8.614605 39 H 5.626782 5.778156 5.644079 7.007178 7.807894 40 H 6.056356 6.287956 6.336315 7.226584 8.178977 16 17 18 19 20 16 H 0.000000 17 C 2.184363 0.000000 18 C 2.766714 1.531437 0.000000 19 H 2.555043 2.162175 1.115932 0.000000 20 H 3.782118 2.168245 1.116559 1.792495 0.000000 21 H 3.111767 1.116152 2.179868 3.092366 2.497056 22 H 2.520208 1.116765 2.184472 2.482264 2.503664 23 H 2.588026 3.354668 2.777295 2.630439 3.798051 24 H 4.081678 2.845818 2.166245 3.091659 2.472728 25 H 4.292276 4.162989 2.756898 2.470985 3.148985 26 H 5.110705 4.143223 2.673772 2.929163 2.445725 27 H 6.497458 6.100288 4.766276 4.898297 4.916777 28 Br 6.147576 5.423368 4.564278 5.188587 4.815809 29 C 5.062645 4.848252 4.647438 5.279828 5.332131 30 H 6.118972 5.947142 5.659259 6.263805 6.286310 31 H 5.216006 4.519928 4.280642 5.086616 4.773521 32 H 4.914855 4.848854 4.989119 5.631430 5.755100 33 H 4.277407 5.416473 4.999809 4.873457 5.991562 34 H 4.397254 5.365606 5.367607 5.535992 6.378825 35 H 6.657741 7.197948 6.878776 7.165204 7.700072 36 H 6.526689 7.565135 7.234143 7.255993 8.171384 37 H 6.530176 7.333046 6.518453 6.380390 7.285711 38 H 7.853921 8.463861 7.730715 7.786075 8.444556 39 H 7.311959 7.277201 6.501990 6.862036 7.016385 40 H 7.310162 7.392892 6.333903 6.453965 6.786747 21 22 23 24 25 21 H 0.000000 22 H 1.797639 0.000000 23 H 4.024704 4.198482 0.000000 24 H 2.676014 3.851949 3.057706 0.000000 25 H 4.777275 4.820807 2.468953 3.104317 0.000000 26 H 4.422820 4.776878 3.707557 2.535069 1.800048 27 H 6.344755 6.944669 4.200314 3.833943 2.613825 28 Br 5.262028 6.460314 4.147335 2.651025 3.811908 29 C 4.658232 5.962153 3.499019 2.990137 4.707323 30 H 5.729400 7.062865 4.362388 3.880169 5.374311 31 H 4.146678 5.623108 3.844210 2.322430 4.633499 32 H 4.599769 5.924120 3.841069 3.568557 5.462423 33 H 5.930762 6.301202 2.261565 4.682714 4.051454 34 H 5.619756 6.322220 3.053391 4.706254 5.189893 35 H 7.265452 8.261519 4.703684 5.572004 6.037580 36 H 7.872454 8.528183 4.634283 6.407173 6.154127 37 H 7.774930 8.254125 4.088334 5.821679 4.594587 38 H 8.714812 9.475047 5.446186 6.598552 5.976092 39 H 7.280962 8.352642 4.938798 4.878982 5.106983 40 H 7.609543 8.371794 4.745894 5.121328 4.272108 26 27 28 29 30 26 H 0.000000 27 H 2.626266 0.000000 28 Br 3.395966 2.580856 0.000000 29 C 4.906308 4.572598 2.574475 0.000000 30 H 5.552638 4.723813 2.653111 1.112722 0.000000 31 H 4.423357 4.431266 2.134106 1.112974 1.781218 32 H 5.731933 5.633012 3.652951 1.112854 1.775650 33 H 5.418035 4.794549 4.646544 3.488097 3.899625 34 H 6.194062 5.781707 4.781541 2.720445 3.142559 35 H 6.804391 5.475512 4.325095 2.886766 2.324242 36 H 7.326127 6.013841 5.514502 4.144032 3.912552 37 H 5.856513 4.101371 4.639836 4.509015 4.370420 38 H 6.917626 4.850007 4.839083 4.668112 4.103524 39 H 5.436880 3.506047 2.617611 3.151190 2.464622 40 H 4.831668 2.430599 3.103913 4.267659 3.937109 31 32 33 34 35 31 H 0.000000 32 H 1.803509 0.000000 33 H 4.353565 3.737845 0.000000 34 H 3.738532 2.470121 1.786063 0.000000 35 H 3.912736 3.124103 3.087798 2.517030 0.000000 36 H 5.216427 4.271846 2.461552 2.473688 1.788539 37 H 5.285543 5.155616 2.508673 3.754601 3.105908 38 H 5.474743 5.296226 3.745230 4.326466 2.531601 39 H 3.582013 4.081745 4.137880 4.340762 2.652898 40 H 4.609527 5.267531 4.123828 5.005884 3.822513 36 37 38 39 40 36 H 0.000000 37 H 2.513396 0.000000 38 H 2.499428 1.797535 0.000000 39 H 3.833208 3.097166 2.476322 0.000000 40 H 4.325544 2.459776 2.553547 1.792998 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 2.754107 0.069179 0.620650 2 6 0 3.080647 1.503374 1.040206 3 6 0 2.370444 2.500088 0.118636 4 6 0 0.848468 2.314555 0.204506 5 6 0 0.340923 0.901556 -0.178620 6 6 0 1.254185 -0.146490 0.466088 7 6 0 0.606580 -1.645273 1.100910 8 6 0 -0.862239 -1.522547 1.433333 9 6 0 -1.643858 -0.724394 0.376449 10 6 0 -1.147265 0.737147 0.265316 11 6 0 -2.112242 1.564962 -0.613033 12 1 0 -1.809885 2.637545 -0.629216 13 1 0 -2.083387 1.196016 -1.663795 14 6 0 -3.570319 1.487575 -0.144467 15 1 0 -4.222704 2.098515 -0.814302 16 1 0 -3.664139 1.912879 0.883124 17 6 0 -4.035919 0.028837 -0.157842 18 6 0 -3.137067 -0.800545 0.763837 19 1 0 -3.269403 -0.435197 1.809930 20 1 0 -3.481920 -1.862372 0.746424 21 1 0 -3.993253 -0.378853 -1.195996 22 1 0 -5.098417 -0.036388 0.179808 23 1 0 -1.228456 1.144235 1.300871 24 1 0 -1.520308 -1.220573 -0.615395 25 1 0 -0.953833 -1.033601 2.431067 26 1 0 -1.269574 -2.556340 1.524566 27 1 0 1.313742 -2.163674 1.788320 28 35 0 1.096967 -1.627254 -0.726850 29 6 0 0.514072 0.684525 -1.698361 30 1 0 1.585826 0.650950 -1.995629 31 1 0 0.068501 -0.281566 -2.025230 32 1 0 0.056918 1.500672 -2.301153 33 1 0 0.550699 2.539658 1.255274 34 1 0 0.363129 3.088554 -0.433971 35 1 0 2.725042 2.374518 -0.930923 36 1 0 2.639402 3.540944 0.422216 37 1 0 2.748224 1.666548 2.093131 38 1 0 4.184876 1.667474 1.012779 39 1 0 3.235994 -0.164581 -0.356661 40 1 0 3.165997 -0.646762 1.368866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6316408 0.3730869 0.2870678 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 1704.0332679898 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= 6.72D-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. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3157.41388758 A.U. after 14 cycles NFock= 14 Conv=0.71D-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 -- -483.14502 -62.10528 -56.62309 -56.62166 -56.61906 Alpha occ. eigenvalues -- -10.44401 -10.43912 -10.36530 -10.35212 -10.35186 Alpha occ. eigenvalues -- -10.33097 -10.32839 -10.32809 -10.32144 -10.32105 Alpha occ. eigenvalues -- -10.31186 -10.30071 -10.30045 -10.28686 -10.28612 Alpha occ. eigenvalues -- -8.81498 -6.76543 -6.76042 -6.75172 -2.88303 Alpha occ. eigenvalues -- -2.88257 -2.87535 -2.87138 -2.87003 -1.10406 Alpha occ. eigenvalues -- -0.98449 -0.96791 -0.92894 -0.90769 -0.87635 Alpha occ. eigenvalues -- -0.85828 -0.84388 -0.82925 -0.77133 -0.76242 Alpha occ. eigenvalues -- -0.74733 -0.71505 -0.70029 -0.67444 -0.66298 Alpha occ. eigenvalues -- -0.64627 -0.62227 -0.61536 -0.60866 -0.59434 Alpha occ. eigenvalues -- -0.58339 -0.56874 -0.56547 -0.55634 -0.55363 Alpha occ. eigenvalues -- -0.53881 -0.53390 -0.52480 -0.52301 -0.50450 Alpha occ. eigenvalues -- -0.49718 -0.49012 -0.48684 -0.48302 -0.47212 Alpha occ. eigenvalues -- -0.46693 -0.45436 -0.45214 -0.44842 -0.44388 Alpha occ. eigenvalues -- -0.43995 -0.42989 -0.41383 -0.40801 Alpha virt. eigenvalues -- -0.21625 -0.15831 -0.10299 -0.06423 -0.04910 Alpha virt. eigenvalues -- -0.03420 -0.03321 -0.02640 -0.01492 -0.00786 Alpha virt. eigenvalues -- -0.00162 0.00740 0.01317 0.01586 0.02363 Alpha virt. eigenvalues -- 0.03174 0.03715 0.04307 0.04575 0.04844 Alpha virt. eigenvalues -- 0.05016 0.05737 0.06353 0.06760 0.07544 Alpha virt. eigenvalues -- 0.07626 0.08058 0.08380 0.09103 0.09646 Alpha virt. eigenvalues -- 0.10938 0.11076 0.11895 0.12108 0.13250 Alpha virt. eigenvalues -- 0.14316 0.14722 0.16027 0.16526 0.17012 Alpha virt. eigenvalues -- 0.17684 0.18253 0.19595 0.21164 0.24788 Alpha virt. eigenvalues -- 0.25634 0.28484 0.29150 0.33555 0.34982 Alpha virt. eigenvalues -- 0.36863 0.37275 0.38160 0.39162 0.39506 Alpha virt. eigenvalues -- 0.40747 0.41739 0.43353 0.44136 0.46140 Alpha virt. eigenvalues -- 0.46464 0.46984 0.48066 0.48160 0.49997 Alpha virt. eigenvalues -- 0.51664 0.51875 0.53452 0.53737 0.54288 Alpha virt. eigenvalues -- 0.56075 0.57651 0.58379 0.59358 0.59537 Alpha virt. eigenvalues -- 0.61766 0.61993 0.63276 0.64012 0.64461 Alpha virt. eigenvalues -- 0.66523 0.68085 0.68151 0.69745 0.70379 Alpha virt. eigenvalues -- 0.70738 0.71273 0.72038 0.72580 0.74019 Alpha virt. eigenvalues -- 0.74733 0.75101 0.75523 0.76680 0.77522 Alpha virt. eigenvalues -- 0.77772 0.78727 0.79247 0.80104 0.80409 Alpha virt. eigenvalues -- 0.80570 0.81962 0.82281 0.83038 0.83463 Alpha virt. eigenvalues -- 0.84058 0.84707 0.85414 0.86233 0.86554 Alpha virt. eigenvalues -- 0.88810 0.89854 0.91860 0.97190 0.99052 Alpha virt. eigenvalues -- 1.02406 1.02747 1.03702 1.06890 1.07932 Alpha virt. eigenvalues -- 1.10194 1.11487 1.12593 1.15399 1.17293 Alpha virt. eigenvalues -- 1.22215 1.25288 1.28937 1.31571 1.32752 Alpha virt. eigenvalues -- 1.35054 1.39975 1.41466 1.43680 1.45316 Alpha virt. eigenvalues -- 1.49734 1.50156 1.51638 1.53521 1.55921 Alpha virt. eigenvalues -- 1.57501 1.58997 1.60186 1.62018 1.64579 Alpha virt. eigenvalues -- 1.66457 1.68393 1.69196 1.69630 1.71271 Alpha virt. eigenvalues -- 1.72106 1.73688 1.75647 1.76251 1.76812 Alpha virt. eigenvalues -- 1.79605 1.80543 1.82442 1.82791 1.83188 Alpha virt. eigenvalues -- 1.85003 1.86364 1.87343 1.87990 1.88809 Alpha virt. eigenvalues -- 1.90392 1.90868 1.91853 1.92718 1.94203 Alpha virt. eigenvalues -- 1.96648 1.97668 1.99295 2.01435 2.02233 Alpha virt. eigenvalues -- 2.05127 2.06782 2.08707 2.11561 2.12792 Alpha virt. eigenvalues -- 2.14678 2.15701 2.16377 2.17961 2.21861 Alpha virt. eigenvalues -- 2.23420 2.23590 2.24547 2.24913 2.26805 Alpha virt. eigenvalues -- 2.27667 2.29522 2.30905 2.33191 2.36066 Alpha virt. eigenvalues -- 2.38031 2.42771 2.43281 2.45141 2.48319 Alpha virt. eigenvalues -- 2.50168 2.52769 2.54790 2.59110 2.61120 Alpha virt. eigenvalues -- 2.62789 2.64008 2.67154 2.71800 2.73340 Alpha virt. eigenvalues -- 2.75543 2.80489 3.92913 4.02388 4.04618 Alpha virt. eigenvalues -- 4.10866 4.12112 4.17592 4.20787 4.26365 Alpha virt. eigenvalues -- 4.33618 4.40972 4.43832 4.45073 4.48666 Alpha virt. eigenvalues -- 4.54562 4.68791 8.59712 76.65440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.125608 0.345287 -0.048353 -0.016779 -0.036095 0.320815 2 C 0.345287 5.033350 0.369435 -0.044323 -0.013601 -0.032713 3 C -0.048353 0.369435 5.047573 0.353167 -0.032327 -0.017648 4 C -0.016779 -0.044323 0.353167 5.102109 0.371117 -0.042243 5 C -0.036095 -0.013601 -0.032327 0.371117 4.983236 0.321970 6 C 0.320815 -0.032713 -0.017648 -0.042243 0.321970 5.354251 7 C -0.030623 0.001136 -0.000030 0.001429 -0.028980 0.239259 8 C 0.001486 -0.000028 0.000004 -0.000261 -0.007973 -0.026707 9 C 0.000222 -0.000005 -0.000116 0.004551 -0.027183 -0.017796 10 C 0.002912 -0.000059 0.003614 -0.048419 0.353938 -0.030795 11 C -0.000077 -0.000005 0.000178 -0.004424 -0.038007 0.004295 12 H 0.000002 -0.000001 -0.000046 0.002361 -0.003868 0.000104 13 H -0.000002 0.000001 -0.000011 -0.000217 -0.010099 0.000051 14 C 0.000001 0.000000 -0.000001 0.000075 0.003784 -0.000107 15 H -0.000000 0.000000 -0.000000 -0.000003 -0.000099 0.000001 16 H -0.000000 0.000000 -0.000000 -0.000014 -0.000053 -0.000001 17 C 0.000000 -0.000000 0.000000 0.000001 0.000040 0.000004 18 C 0.000002 -0.000000 0.000001 -0.000090 0.003532 0.000315 19 H -0.000000 0.000000 -0.000000 -0.000004 0.000012 -0.000037 20 H 0.000000 -0.000000 -0.000000 0.000001 -0.000103 -0.000005 21 H -0.000000 0.000000 -0.000000 -0.000000 -0.000019 -0.000000 22 H 0.000000 0.000000 -0.000000 -0.000000 0.000006 -0.000000 23 H -0.000192 0.000006 0.000188 -0.008638 -0.044728 -0.003055 24 H -0.000055 -0.000000 0.000003 -0.000074 -0.004875 -0.003236 25 H -0.000022 -0.000005 0.000002 -0.000045 0.000678 -0.005429 26 H -0.000061 0.000001 -0.000000 0.000005 -0.000034 0.003951 27 H -0.000147 -0.000096 0.000007 0.000006 0.000724 -0.021314 28 Br -0.051176 0.004611 -0.000002 0.005312 -0.053585 0.106878 29 C -0.001041 -0.000896 -0.002927 -0.053169 0.351703 -0.087128 30 H 0.002933 -0.000698 0.002197 -0.006405 -0.035253 -0.004855 31 H 0.000416 -0.000004 -0.000005 0.004545 -0.028199 -0.012849 32 H -0.000130 0.000032 -0.000133 -0.001957 -0.023447 0.005684 33 H 0.000056 -0.005406 -0.040225 0.370995 -0.039999 -0.004091 34 H 0.000159 0.004688 -0.030251 0.369553 -0.028041 0.004975 35 H -0.003120 -0.041871 0.374757 -0.039884 -0.005338 -0.002168 36 H 0.004676 -0.031031 0.374076 -0.026690 0.003898 0.000473 37 H -0.039320 0.374609 -0.039543 -0.004381 -0.000677 -0.003148 38 H -0.028493 0.373429 -0.029367 0.004316 0.000309 0.004433 39 H 0.379661 -0.033441 -0.003815 -0.000396 0.000051 -0.045985 40 H 0.370059 -0.025761 0.004366 -0.000016 0.002730 -0.036565 7 8 9 10 11 12 1 C -0.030623 0.001486 0.000222 0.002912 -0.000077 0.000002 2 C 0.001136 -0.000028 -0.000005 -0.000059 -0.000005 -0.000001 3 C -0.000030 0.000004 -0.000116 0.003614 0.000178 -0.000046 4 C 0.001429 -0.000261 0.004551 -0.048419 -0.004424 0.002361 5 C -0.028980 -0.007973 -0.027183 0.353938 -0.038007 -0.003868 6 C 0.239259 -0.026707 -0.017796 -0.030795 0.004295 0.000104 7 C 5.247272 0.312148 -0.036320 -0.008169 0.000320 -0.000006 8 C 0.312148 5.126073 0.349302 -0.038963 0.004246 -0.000125 9 C -0.036320 0.349302 5.060935 0.354870 -0.037045 0.004438 10 C -0.008169 -0.038963 0.354870 5.029816 0.369932 -0.035994 11 C 0.000320 0.004246 -0.037045 0.369932 5.072516 0.369436 12 H -0.000006 -0.000125 0.004438 -0.035994 0.369436 0.574351 13 H -0.000012 0.000055 -0.006596 -0.037978 0.369310 -0.032541 14 C -0.000007 0.000051 -0.014799 -0.029942 0.365178 -0.031336 15 H -0.000000 0.000006 0.000255 0.003881 -0.029894 -0.002962 16 H 0.000002 -0.000040 -0.000901 -0.006115 -0.040967 -0.003055 17 C -0.000168 0.003780 -0.035732 -0.013079 -0.046658 0.004863 18 C 0.004753 -0.045998 0.372602 -0.033436 -0.014907 0.000105 19 H 0.000208 -0.006276 -0.041743 -0.006939 -0.000705 -0.000029 20 H 0.000009 -0.005102 -0.032800 0.004252 0.000082 0.000011 21 H 0.000008 0.000021 -0.005975 -0.001239 -0.005730 0.000014 22 H 0.000002 -0.000113 0.004358 0.000225 0.004874 -0.000156 23 H 0.000064 -0.004965 -0.054614 0.369920 -0.041902 -0.004539 24 H -0.009358 -0.043540 0.361170 -0.046842 -0.003709 -0.000108 25 H -0.030628 0.364889 -0.029919 -0.006080 0.000019 -0.000003 26 H -0.040291 0.367143 -0.032024 0.004342 -0.000116 0.000002 27 H 0.354086 -0.024295 0.003042 -0.000195 0.000004 -0.000000 28 Br 0.157661 -0.053308 0.004984 -0.011748 -0.000149 -0.000013 29 C 0.006665 0.001144 -0.007881 -0.040863 -0.009351 -0.001595 30 H 0.000529 -0.000051 -0.000023 0.004749 0.000313 -0.000051 31 H 0.002738 -0.000129 0.001458 -0.004841 -0.000633 0.000133 32 H -0.000211 -0.000013 0.000200 -0.005908 0.002606 0.000685 33 H 0.000018 0.000001 0.000178 -0.005184 -0.000368 0.000328 34 H -0.000045 0.000003 -0.000019 -0.003815 0.000854 0.004479 35 H -0.000024 -0.000000 0.000002 0.000028 -0.000009 0.000007 36 H 0.000004 -0.000000 0.000001 -0.000088 0.000001 0.000004 37 H 0.000211 -0.000026 -0.000001 -0.000077 0.000001 0.000000 38 H -0.000048 0.000001 -0.000000 0.000005 0.000000 -0.000000 39 H 0.004141 -0.000123 -0.000018 -0.000036 0.000002 0.000000 40 H -0.007021 0.000337 0.000009 -0.000094 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 0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 C -0.000011 -0.000001 -0.000000 -0.000000 0.000000 0.000001 4 C -0.000217 0.000075 -0.000003 -0.000014 0.000001 -0.000090 5 C -0.010099 0.003784 -0.000099 -0.000053 0.000040 0.003532 6 C 0.000051 -0.000107 0.000001 -0.000001 0.000004 0.000315 7 C -0.000012 -0.000007 -0.000000 0.000002 -0.000168 0.004753 8 C 0.000055 0.000051 0.000006 -0.000040 0.003780 -0.045998 9 C -0.006596 -0.014799 0.000255 -0.000901 -0.035732 0.372602 10 C -0.037978 -0.029942 0.003881 -0.006115 -0.013079 -0.033436 11 C 0.369310 0.365178 -0.029894 -0.040967 -0.046658 -0.014907 12 H -0.032541 -0.031336 -0.002962 -0.003055 0.004863 0.000105 13 H 0.594680 -0.039757 -0.003571 0.005481 -0.005406 -0.000729 14 C -0.039757 5.010664 0.373155 0.373984 0.376446 -0.047182 15 H -0.003571 0.373155 0.563906 -0.030935 -0.032552 0.004890 16 H 0.005481 0.373984 -0.030935 0.590567 -0.038454 -0.005382 17 C -0.005406 0.376446 -0.032552 -0.038454 5.007591 0.369494 18 C -0.000729 -0.047182 0.004890 -0.005382 0.369494 5.039707 19 H 0.000159 -0.004854 -0.000013 0.005406 -0.038384 0.372448 20 H -0.000036 0.004938 -0.000160 -0.000006 -0.030854 0.368391 21 H 0.006011 -0.039463 -0.003359 0.005194 0.373679 -0.040037 22 H -0.000014 -0.031661 -0.002705 -0.003280 0.372430 -0.029339 23 H 0.005765 -0.002958 -0.000026 0.005408 -0.000844 -0.004208 24 H 0.004224 -0.000558 -0.000007 0.000134 -0.002009 -0.036661 25 H 0.000006 -0.000024 -0.000000 -0.000008 0.000025 -0.003269 26 H 0.000002 0.000008 -0.000000 0.000001 0.000072 -0.003412 27 H -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000070 28 Br -0.000232 0.000014 -0.000000 -0.000001 -0.000001 0.000241 29 C 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C 0.000012 -0.000103 -0.000019 0.000006 -0.044728 -0.004875 6 C -0.000037 -0.000005 -0.000000 -0.000000 -0.003055 -0.003236 7 C 0.000208 0.000009 0.000008 0.000002 0.000064 -0.009358 8 C -0.006276 -0.005102 0.000021 -0.000113 -0.004965 -0.043540 9 C -0.041743 -0.032800 -0.005975 0.004358 -0.054614 0.361170 10 C -0.006939 0.004252 -0.001239 0.000225 0.369920 -0.046842 11 C -0.000705 0.000082 -0.005730 0.004874 -0.041902 -0.003709 12 H -0.000029 0.000011 0.000014 -0.000156 -0.004539 -0.000108 13 H 0.000159 -0.000036 0.006011 -0.000014 0.005765 0.004224 14 C -0.004854 0.004938 -0.039463 -0.031661 -0.002958 -0.000558 15 H -0.000013 -0.000160 -0.003359 -0.002705 -0.000026 -0.000007 16 H 0.005406 -0.000006 0.005194 -0.003280 0.005408 0.000134 17 C -0.038384 -0.030854 0.373679 0.372430 -0.000844 -0.002009 18 C 0.372448 0.368391 -0.040037 -0.029339 -0.004208 -0.036661 19 H 0.593356 -0.032781 0.005431 -0.003971 0.004770 0.005538 20 H -0.032781 0.577714 -0.003537 -0.002717 -0.000101 -0.005176 21 H 0.005431 -0.003537 0.596036 -0.030951 0.000160 0.004514 22 H -0.003971 -0.002717 -0.030951 0.561571 -0.000021 -0.000064 23 H 0.004770 -0.000101 0.000160 -0.000021 0.621500 0.006708 24 H 0.005538 -0.005176 0.004514 -0.000064 0.006708 0.619399 25 H 0.004334 -0.000280 0.000004 -0.000001 0.005592 0.004719 26 H -0.000337 0.005017 -0.000003 -0.000008 0.000114 -0.001929 27 H -0.000000 -0.000001 -0.000000 -0.000000 -0.000066 -0.000045 28 Br -0.000012 0.000010 -0.000022 0.000000 -0.000122 0.003822 29 C -0.000000 0.000000 -0.000013 0.000000 0.005739 0.001847 30 H 0.000000 -0.000000 0.000000 0.000000 -0.000103 -0.000012 31 H 0.000002 0.000007 0.000019 -0.000000 0.000002 0.002808 32 H -0.000000 0.000000 -0.000005 -0.000000 -0.000053 -0.000170 33 H -0.000002 0.000000 -0.000000 -0.000000 0.007473 0.000003 34 H 0.000000 0.000000 0.000000 -0.000000 -0.000181 -0.000002 35 H -0.000000 0.000000 -0.000000 -0.000000 0.000004 -0.000000 36 H 0.000000 0.000000 0.000000 -0.000000 -0.000011 -0.000000 37 H 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-0.000051 13 H 0.000006 0.000002 -0.000000 -0.000232 0.004205 0.000143 14 C -0.000024 0.000008 0.000000 0.000014 0.000210 -0.000005 15 H -0.000000 -0.000000 0.000000 -0.000000 0.000004 -0.000000 16 H -0.000008 0.000001 -0.000000 -0.000001 0.000006 0.000000 17 C 0.000025 0.000072 0.000001 -0.000001 -0.000056 0.000000 18 C -0.003269 -0.003412 -0.000070 0.000241 -0.000034 0.000002 19 H 0.004334 -0.000337 -0.000000 -0.000012 -0.000000 0.000000 20 H -0.000280 0.005017 -0.000001 0.000010 0.000000 -0.000000 21 H 0.000004 -0.000003 -0.000000 -0.000022 -0.000013 0.000000 22 H -0.000001 -0.000008 -0.000000 0.000000 0.000000 0.000000 23 H 0.005592 0.000114 -0.000066 -0.000122 0.005739 -0.000103 24 H 0.004719 -0.001929 -0.000045 0.003822 0.001847 -0.000012 25 H 0.513994 -0.025680 -0.000600 0.004680 -0.000018 0.000002 26 H -0.025680 0.534975 -0.001846 -0.002588 0.000016 -0.000000 27 H -0.000600 -0.001846 0.472628 -0.029468 -0.000195 -0.000008 28 Br 0.004680 -0.002588 -0.029468 34.800436 -0.078453 -0.008416 29 C -0.000018 0.000016 -0.000195 -0.078453 5.330483 0.368841 30 H 0.000002 -0.000000 -0.000008 -0.008416 0.368841 0.559064 31 H 0.000009 0.000019 -0.000049 -0.027041 0.367774 -0.038245 32 H -0.000001 -0.000000 0.000003 0.004528 0.361040 -0.022576 33 H -0.000001 0.000001 -0.000002 -0.000091 0.005600 -0.000016 34 H 0.000000 -0.000000 0.000000 -0.000213 -0.008955 0.000066 35 H 0.000000 0.000000 0.000000 -0.000211 0.002479 0.002951 36 H -0.000000 0.000000 -0.000000 0.000015 0.000029 -0.000068 37 H 0.000004 0.000000 0.000003 -0.000102 0.000079 0.000016 38 H -0.000000 -0.000000 -0.000003 -0.000179 -0.000014 -0.000001 39 H -0.000003 0.000004 -0.000109 -0.019860 0.000149 0.003278 40 H 0.000016 -0.000012 0.004476 0.002170 -0.000026 -0.000050 31 32 33 34 35 36 1 C 0.000416 -0.000130 0.000056 0.000159 -0.003120 0.004676 2 C -0.000004 0.000032 -0.005406 0.004688 -0.041871 -0.031031 3 C -0.000005 -0.000133 -0.040225 -0.030251 0.374757 0.374076 4 C 0.004545 -0.001957 0.370995 0.369553 -0.039884 -0.026690 5 C -0.028199 -0.023447 -0.039999 -0.028041 -0.005338 0.003898 6 C -0.012849 0.005684 -0.004091 0.004975 -0.002168 0.000473 7 C 0.002738 -0.000211 0.000018 -0.000045 -0.000024 0.000004 8 C -0.000129 -0.000013 0.000001 0.000003 -0.000000 -0.000000 9 C 0.001458 0.000200 0.000178 -0.000019 0.000002 0.000001 10 C -0.004841 -0.005908 -0.005184 -0.003815 0.000028 -0.000088 11 C -0.000633 0.002606 -0.000368 0.000854 -0.000009 0.000001 12 H 0.000133 0.000685 0.000328 0.004479 0.000007 0.000004 13 H 0.000515 0.000956 0.000013 0.000146 -0.000002 0.000000 14 C -0.000029 -0.000001 -0.000026 -0.000082 0.000000 -0.000000 15 H 0.000000 -0.000000 0.000001 0.000001 0.000000 0.000000 16 H -0.000000 -0.000000 -0.000005 0.000006 -0.000000 0.000000 17 C 0.000012 0.000007 0.000000 0.000001 -0.000000 0.000000 18 C -0.000151 0.000010 -0.000008 0.000001 -0.000000 -0.000000 19 H 0.000002 -0.000000 -0.000002 0.000000 -0.000000 0.000000 20 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000019 -0.000005 -0.000000 0.000000 -0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000002 -0.000053 0.007473 -0.000181 0.000004 -0.000011 24 H 0.002808 -0.000170 0.000003 -0.000002 -0.000000 -0.000000 25 H 0.000009 -0.000001 -0.000001 0.000000 0.000000 -0.000000 26 H 0.000019 -0.000000 0.000001 -0.000000 0.000000 0.000000 27 H -0.000049 0.000003 -0.000002 0.000000 0.000000 -0.000000 28 Br -0.027041 0.004528 -0.000091 -0.000213 -0.000211 0.000015 29 C 0.367774 0.361040 0.005600 -0.008955 0.002479 0.000029 30 H -0.038245 -0.022576 -0.000016 0.000066 0.002951 -0.000068 31 H 0.563692 -0.021360 -0.000149 0.000131 -0.000019 0.000001 32 H -0.021360 0.500457 0.000055 0.003038 0.000247 -0.000023 33 H -0.000149 0.000055 0.574669 -0.029336 0.005202 -0.003856 34 H 0.000131 0.003038 -0.029336 0.541485 -0.003029 -0.002653 35 H -0.000019 0.000247 0.005202 -0.003029 0.580760 -0.029348 36 H 0.000001 -0.000023 -0.003856 -0.002653 -0.029348 0.538480 37 H 0.000002 -0.000000 0.006055 0.000013 0.005076 -0.003366 38 H 0.000001 -0.000001 0.000008 -0.000143 -0.002688 -0.002645 39 H 0.000199 -0.000054 0.000086 -0.000001 0.003842 0.000008 40 H -0.000017 0.000003 -0.000029 0.000009 0.000031 -0.000136 37 38 39 40 1 C -0.039320 -0.028493 0.379661 0.370059 2 C 0.374609 0.373429 -0.033441 -0.025761 3 C -0.039543 -0.029367 -0.003815 0.004366 4 C -0.004381 0.004316 -0.000396 -0.000016 5 C -0.000677 0.000309 0.000051 0.002730 6 C -0.003148 0.004433 -0.045985 -0.036565 7 C 0.000211 -0.000048 0.004141 -0.007021 8 C -0.000026 0.000001 -0.000123 0.000337 9 C -0.000001 -0.000000 -0.000018 0.000009 10 C -0.000077 0.000005 -0.000036 -0.000094 11 C 0.000001 0.000000 0.000002 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 0.000017 -0.000000 0.000000 0.000001 24 H 0.000000 0.000000 0.000002 0.000000 25 H 0.000004 -0.000000 -0.000003 0.000016 26 H 0.000000 -0.000000 0.000004 -0.000012 27 H 0.000003 -0.000003 -0.000109 0.004476 28 Br -0.000102 -0.000179 -0.019860 0.002170 29 C 0.000079 -0.000014 0.000149 -0.000026 30 H 0.000016 -0.000001 0.003278 -0.000050 31 H 0.000002 0.000001 0.000199 -0.000017 32 H -0.000000 -0.000001 -0.000054 0.000003 33 H 0.006055 0.000008 0.000086 -0.000029 34 H 0.000013 -0.000143 -0.000001 0.000009 35 H 0.005076 -0.002688 0.003842 0.000031 36 H -0.003366 -0.002645 0.000008 -0.000136 37 H 0.572366 -0.028319 0.004915 -0.004027 38 H -0.028319 0.534548 -0.005341 -0.001616 39 H 0.004915 -0.005341 0.554417 -0.028861 40 H -0.004027 -0.001616 -0.028861 0.534228 Mulliken charges: 1 1 C -0.298610 2 C -0.276641 3 C -0.284768 4 C -0.291112 5 C 0.064855 6 C 0.030413 7 C -0.140722 8 C -0.272651 9 C -0.141065 10 C -0.085586 11 C -0.289512 12 H 0.155106 13 H 0.145483 14 C -0.265715 15 H 0.160185 16 H 0.143027 17 C -0.264249 18 C -0.271581 19 H 0.144424 20 H 0.153227 21 H 0.139263 22 H 0.161535 23 H 0.137898 24 H 0.143538 25 H 0.203042 26 H 0.192666 27 H 0.243527 28 Br 0.241631 29 C -0.515397 30 H 0.171752 31 H 0.189236 32 H 0.196497 33 H 0.158055 34 H 0.177159 35 H 0.152325 36 H 0.178250 37 H 0.159620 38 H 0.181807 39 H 0.187288 40 H 0.185796 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074474 2 C 0.064787 3 C 0.045808 4 C 0.044103 5 C 0.064855 6 C 0.030413 7 C 0.102805 8 C 0.123057 9 C 0.002473 10 C 0.052313 11 C 0.011078 14 C 0.037497 17 C 0.036549 18 C 0.026070 28 Br 0.241631 29 C 0.042087 Electronic spatial extent (au): = 4174.9989 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5877 Y= -1.5714 Z= 1.0978 Tot= 3.2204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.0797 YY= -93.9499 ZZ= -99.7805 XY= 0.1876 XZ= 0.6249 YZ= -2.1765 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8570 YY= -0.0132 ZZ= -5.8438 XY= 0.1876 XZ= 0.6249 YZ= -2.1765 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.7045 YYY= -54.2748 ZZZ= -19.7097 XYY= 22.8874 XXY= -8.1623 XXZ= -0.0614 XZZ= 17.6874 YZZ= -25.2714 YYZ= -2.6820 XYZ= 3.6997 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2949.8326 YYYY= -1416.5396 ZZZZ= -609.7679 XXXY= -39.0521 XXXZ= -8.4273 YYYX= -39.4049 YYYZ= 28.5199 ZZZX= -27.7962 ZZZY= 31.5606 XXYY= -739.5500 XXZZ= -616.7753 YYZZ= -332.1350 XXYZ= 10.4001 YYXZ= 2.9271 ZZXY= -28.0583 N-N= 1.704033267990D+03 E-N=-1.087076256768D+04 KE= 3.135483124702D+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 -0.014457743 -0.007760745 0.001465700 2 6 -0.006968508 -0.001654376 0.012007246 3 6 0.001621866 -0.007102189 0.009016877 4 6 0.001546199 0.003700442 0.020134028 5 6 0.005571612 0.003751028 0.005407364 6 6 -0.029719238 0.024785364 -0.028911291 7 6 -0.011308149 0.005489707 0.085676497 8 6 -0.003646788 -0.006604786 -0.020496671 9 6 0.003258086 0.003247081 -0.008792387 10 6 -0.001218462 0.013879420 0.004468200 11 6 0.011872482 -0.005948235 0.009150095 12 1 -0.003367660 -0.000783586 -0.011507158 13 1 -0.006185544 0.004527140 0.006727549 14 6 0.007903333 0.005335761 0.002873817 15 1 -0.013063901 -0.002350653 -0.000562475 16 1 0.005949986 -0.005811966 -0.006497653 17 6 0.005829015 0.009110050 -0.002542123 18 6 0.001257179 0.010357884 -0.007765185 19 1 0.003903384 -0.007152916 -0.005722428 20 1 -0.001941439 -0.004083836 0.011447225 21 1 -0.004786045 0.006844887 0.006477404 22 1 -0.004205509 -0.012361728 0.000149913 23 1 0.003695156 -0.007315950 -0.002796877 24 1 -0.004363900 0.009037396 0.004391972 25 1 0.001904672 -0.009060648 -0.007020115 26 1 0.003060972 0.000730763 0.010510044 27 1 0.018034137 -0.001190539 -0.002038209 28 35 -0.020737004 -0.030487608 -0.097932586 29 6 0.035825595 -0.014535361 0.013034361 30 1 0.003596913 0.009414023 0.001866321 31 1 0.016304894 0.000315138 0.024612866 32 1 -0.011495091 0.001276190 -0.004371879 33 1 0.006197168 -0.006358591 -0.005334647 34 1 -0.010533385 0.002696954 -0.008601658 35 1 -0.005470711 0.007847340 0.004004226 36 1 0.002054497 0.000835882 -0.013545811 37 1 0.004653463 -0.009716790 -0.002457562 38 1 0.004622619 0.011220894 -0.006794608 39 1 -0.006728859 0.008283077 0.009125035 40 1 0.011534711 -0.002405919 0.001144583 ------------------------------------------------------------------- Cartesian Forces: Max 0.097932586 RMS 0.015602795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069454548 RMS 0.010634929 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 0.00405 0.00472 0.00485 0.00551 Eigenvalues --- 0.00620 0.00625 0.00917 0.01317 0.01664 Eigenvalues --- 0.01726 0.02123 0.02249 0.02681 0.03105 Eigenvalues --- 0.03155 0.03589 0.03609 0.03677 0.04089 Eigenvalues --- 0.04239 0.04289 0.04351 0.04594 0.04693 Eigenvalues --- 0.04759 0.04798 0.04849 0.04921 0.05065 Eigenvalues --- 0.05170 0.05247 0.05288 0.05316 0.05517 Eigenvalues --- 0.05559 0.05841 0.05895 0.06546 0.06722 Eigenvalues --- 0.07074 0.07787 0.07806 0.07925 0.07944 Eigenvalues --- 0.08199 0.08239 0.08341 0.08359 0.08365 Eigenvalues --- 0.08395 0.08675 0.09017 0.10112 0.10546 Eigenvalues --- 0.11171 0.11827 0.11903 0.12007 0.12645 Eigenvalues --- 0.13469 0.13767 0.15079 0.15195 0.16000 Eigenvalues --- 0.16000 0.16000 0.16463 0.17117 0.17655 Eigenvalues --- 0.17994 0.19473 0.19880 0.20370 0.23264 Eigenvalues --- 0.25609 0.26525 0.26911 0.27071 0.27124 Eigenvalues --- 0.27876 0.28090 0.28168 0.28692 0.28718 Eigenvalues --- 0.28865 0.28893 0.29059 0.29743 0.30397 Eigenvalues --- 0.31861 0.31877 0.31894 0.31902 0.31915 Eigenvalues --- 0.31957 0.31958 0.31965 0.31980 0.31984 Eigenvalues --- 0.32009 0.32066 0.32083 0.32088 0.32090 Eigenvalues --- 0.32120 0.32128 0.32131 0.32133 0.32164 Eigenvalues --- 0.32177 0.32287 0.32300 0.32313 RFO step: Lambda=-1.24105011D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.06190427 RMS(Int)= 0.00289245 Iteration 2 RMS(Cart)= 0.00311568 RMS(Int)= 0.00040273 Iteration 3 RMS(Cart)= 0.00001031 RMS(Int)= 0.00040264 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89046 0.00163 0.00000 0.00244 0.00261 2.89307 R2 2.87845 0.01286 0.00000 0.01906 0.01924 2.89769 R3 2.10600 -0.01265 0.00000 -0.01724 -0.01724 2.08876 R4 2.10605 -0.01144 0.00000 -0.01559 -0.01559 2.09046 R5 2.89512 -0.00099 0.00000 -0.00524 -0.00522 2.88990 R6 2.10921 -0.01094 0.00000 -0.01497 -0.01497 2.09424 R7 2.11024 -0.01357 0.00000 -0.01859 -0.01859 2.09165 R8 2.90195 -0.00253 0.00000 -0.00372 -0.00389 2.89806 R9 2.10692 -0.01029 0.00000 -0.01404 -0.01404 2.09288 R10 2.11099 -0.01359 0.00000 -0.01864 -0.01864 2.09234 R11 2.92813 0.00653 0.00000 0.00985 0.00966 2.93780 R12 2.10724 -0.01005 0.00000 -0.01371 -0.01371 2.09352 R13 2.10625 -0.01311 0.00000 -0.01788 -0.01788 2.08837 R14 2.89572 0.06028 0.00000 0.09457 0.09456 2.99028 R15 2.95113 0.00552 0.00000 0.01039 0.01030 2.96143 R16 2.91943 0.01647 0.00000 0.02469 0.02469 2.94411 R17 3.31039 -0.03570 0.00000 -0.09112 -0.09129 3.21910 R18 3.60560 0.06945 0.00000 0.15742 0.15552 3.76112 R19 2.85530 0.00007 0.00000 -0.00195 -0.00182 2.85347 R20 2.10546 -0.01731 0.00000 -0.02359 -0.02359 2.08187 R21 3.57628 0.00516 0.00000 0.00533 0.00727 3.58356 R22 2.90611 0.00606 0.00000 0.00512 0.00474 2.91085 R23 2.10680 -0.01092 0.00000 -0.01490 -0.01490 2.09189 R24 2.10683 -0.01001 0.00000 -0.01365 -0.01365 2.09318 R25 2.92453 0.00210 0.00000 0.00302 0.00383 2.92837 R26 2.91872 -0.00008 0.00000 -0.00028 -0.00020 2.91853 R27 2.10873 -0.01043 0.00000 -0.01427 -0.01427 2.09446 R28 2.92020 0.00026 0.00000 0.00047 0.00055 2.92075 R29 2.10828 -0.00813 0.00000 -0.01111 -0.01111 2.09718 R30 2.10610 -0.01147 0.00000 -0.01564 -0.01564 2.09047 R31 2.10521 -0.01002 0.00000 -0.01365 -0.01365 2.09155 R32 2.89784 0.00064 0.00000 0.00111 0.00102 2.89886 R33 2.11069 -0.01302 0.00000 -0.01785 -0.01785 2.09284 R34 2.10908 -0.01050 0.00000 -0.01437 -0.01437 2.09471 R35 2.89374 0.00264 0.00000 0.00347 0.00327 2.89701 R36 2.89400 0.00037 0.00000 0.00047 0.00039 2.89438 R37 2.10922 -0.01051 0.00000 -0.01439 -0.01439 2.09483 R38 2.11038 -0.01288 0.00000 -0.01765 -0.01765 2.09273 R39 2.10880 -0.00986 0.00000 -0.01349 -0.01349 2.09531 R40 2.10999 -0.01169 0.00000 -0.01601 -0.01601 2.09398 R41 2.10274 -0.00983 0.00000 -0.01334 -0.01334 2.08940 R42 2.10322 -0.02170 0.00000 -0.02948 -0.02948 2.07374 R43 2.10299 -0.01224 0.00000 -0.01662 -0.01662 2.08637 A1 1.95068 0.00539 0.00000 0.01179 0.01204 1.96273 A2 1.92294 -0.00343 0.00000 -0.00351 -0.00368 1.91926 A3 1.91696 -0.00169 0.00000 -0.00850 -0.00857 1.90839 A4 1.88295 0.00215 0.00000 0.00495 0.00488 1.88782 A5 1.91888 -0.00272 0.00000 -0.00329 -0.00335 1.91553 A6 1.86941 0.00011 0.00000 -0.00179 -0.00177 1.86764 A7 1.92416 0.01220 0.00000 0.02074 0.02079 1.94494 A8 1.90949 -0.00348 0.00000 -0.00536 -0.00534 1.90416 A9 1.92001 -0.00493 0.00000 -0.00917 -0.00934 1.91067 A10 1.91164 -0.00488 0.00000 -0.01279 -0.01273 1.89891 A11 1.92625 -0.00069 0.00000 0.00652 0.00649 1.93274 A12 1.87150 0.00136 0.00000 -0.00080 -0.00082 1.87068 A13 1.92538 -0.00414 0.00000 -0.01296 -0.01326 1.91213 A14 1.92363 0.00466 0.00000 0.01291 0.01299 1.93662 A15 1.90827 -0.00139 0.00000 -0.00338 -0.00332 1.90495 A16 1.93290 0.00105 0.00000 0.00643 0.00655 1.93945 A17 1.91346 0.00096 0.00000 -0.00060 -0.00059 1.91288 A18 1.85896 -0.00105 0.00000 -0.00210 -0.00214 1.85682 A19 2.00533 0.00710 0.00000 0.01314 0.01266 2.01799 A20 1.86812 -0.00436 0.00000 -0.00566 -0.00556 1.86256 A21 1.89193 0.00444 0.00000 0.01119 0.01146 1.90339 A22 1.90669 0.00097 0.00000 0.00218 0.00225 1.90894 A23 1.92728 -0.00927 0.00000 -0.02119 -0.02106 1.90622 A24 1.85806 0.00089 0.00000 -0.00003 -0.00013 1.85793 A25 1.90122 -0.00434 0.00000 -0.01274 -0.01205 1.88917 A26 1.91544 0.00787 0.00000 0.00329 0.00262 1.91806 A27 1.91201 -0.02251 0.00000 -0.05904 -0.05890 1.85311 A28 1.95664 -0.01469 0.00000 -0.02392 -0.02463 1.93201 A29 1.82451 0.03453 0.00000 0.09839 0.09901 1.92352 A30 1.95159 -0.00079 0.00000 -0.00465 -0.00601 1.94558 A31 2.13262 -0.01633 0.00000 -0.02198 -0.02283 2.10979 A32 2.03577 0.00630 0.00000 0.00241 0.00110 2.03687 A33 1.82809 -0.01604 0.00000 -0.02524 -0.02422 1.80388 A34 2.11450 0.00967 0.00000 0.01800 0.01813 2.13263 A35 1.79121 0.03912 0.00000 0.09763 0.09755 1.88876 A36 1.94938 -0.00877 0.00000 -0.00247 -0.00334 1.94605 A37 1.96821 0.00528 0.00000 0.01238 0.01318 1.98138 A38 2.11654 0.00088 0.00000 -0.00845 -0.00898 2.10756 A39 2.05286 0.01448 0.00000 0.02838 0.02823 2.08109 A40 2.02177 -0.02563 0.00000 -0.05233 -0.05399 1.96778 A41 1.96604 0.02287 0.00000 0.03940 0.03938 2.00542 A42 1.88849 -0.00772 0.00000 -0.02228 -0.02160 1.86690 A43 1.87324 -0.00651 0.00000 0.00034 -0.00073 1.87252 A44 1.92374 -0.01236 0.00000 -0.02616 -0.02627 1.89747 A45 1.93029 0.00024 0.00000 0.00759 0.00746 1.93774 A46 1.87907 0.00275 0.00000 -0.00031 -0.00031 1.87876 A47 1.95671 -0.01483 0.00000 -0.03247 -0.03227 1.92444 A48 1.86859 0.00711 0.00000 0.00872 0.00853 1.87712 A49 1.90054 0.00554 0.00000 0.01694 0.01683 1.91738 A50 1.95497 -0.00083 0.00000 -0.00240 -0.00263 1.95234 A51 1.89713 0.00762 0.00000 0.01606 0.01640 1.91353 A52 1.88394 -0.00421 0.00000 -0.00567 -0.00582 1.87812 A53 2.01044 0.00621 0.00000 0.00886 0.00919 2.01963 A54 1.95746 -0.00485 0.00000 -0.00616 -0.00631 1.95115 A55 1.87004 -0.00186 0.00000 -0.00468 -0.00487 1.86517 A56 1.92447 0.00310 0.00000 0.00845 0.00821 1.93268 A57 1.82822 -0.00704 0.00000 -0.01521 -0.01502 1.81320 A58 1.86155 0.00402 0.00000 0.00763 0.00767 1.86922 A59 1.93306 0.00017 0.00000 -0.00074 -0.00078 1.93228 A60 1.92041 -0.00087 0.00000 -0.00330 -0.00330 1.91711 A61 1.97474 -0.00278 0.00000 -0.00455 -0.00446 1.97028 A62 1.87340 -0.00118 0.00000 -0.00300 -0.00301 1.87039 A63 1.88700 0.00335 0.00000 0.00923 0.00913 1.89613 A64 1.87143 0.00146 0.00000 0.00265 0.00268 1.87410 A65 1.92252 -0.00299 0.00000 -0.00531 -0.00533 1.91720 A66 1.91988 -0.00058 0.00000 -0.00133 -0.00140 1.91848 A67 1.91188 0.00483 0.00000 0.00848 0.00855 1.92043 A68 1.86986 0.00031 0.00000 -0.00109 -0.00107 1.86879 A69 1.91583 0.00193 0.00000 0.00646 0.00641 1.92224 A70 1.92356 -0.00365 0.00000 -0.00750 -0.00748 1.91609 A71 1.90942 -0.00297 0.00000 -0.00286 -0.00282 1.90660 A72 1.92246 0.00127 0.00000 0.00150 0.00153 1.92399 A73 1.92014 0.00132 0.00000 0.00265 0.00259 1.92273 A74 1.91721 0.00149 0.00000 0.00231 0.00225 1.91946 A75 1.92284 0.00002 0.00000 -0.00145 -0.00140 1.92144 A76 1.87156 -0.00105 0.00000 -0.00209 -0.00208 1.86948 A77 1.97119 0.00046 0.00000 0.00060 0.00070 1.97189 A78 1.91094 0.00063 0.00000 -0.00068 -0.00069 1.91025 A79 1.91938 -0.00373 0.00000 -0.00781 -0.00790 1.91148 A80 1.89364 -0.00249 0.00000 -0.00490 -0.00486 1.88878 A81 1.90113 0.00545 0.00000 0.01416 0.01408 1.91522 A82 1.86433 -0.00033 0.00000 -0.00140 -0.00140 1.86293 A83 1.95519 -0.00145 0.00000 -0.00045 -0.00075 1.95444 A84 1.94548 0.01487 0.00000 0.03362 0.03351 1.97899 A85 1.96468 -0.00780 0.00000 -0.02119 -0.02112 1.94356 A86 1.85558 0.00126 0.00000 0.01120 0.01078 1.86636 A87 1.84740 0.00152 0.00000 -0.00018 -0.00029 1.84711 A88 1.88921 -0.00887 0.00000 -0.02376 -0.02353 1.86567 D1 -0.88214 0.00046 0.00000 0.01004 0.00998 -0.87216 D2 1.22116 -0.00014 0.00000 0.00382 0.00379 1.22495 D3 -3.01044 -0.00345 0.00000 -0.00573 -0.00572 -3.01616 D4 1.21112 0.00439 0.00000 0.02163 0.02159 1.23271 D5 -2.96876 0.00379 0.00000 0.01541 0.01540 -2.95337 D6 -0.91718 0.00048 0.00000 0.00586 0.00589 -0.91129 D7 -3.01681 0.00145 0.00000 0.01219 0.01214 -3.00466 D8 -0.91351 0.00084 0.00000 0.00596 0.00595 -0.90756 D9 1.13808 -0.00246 0.00000 -0.00358 -0.00356 1.13452 D10 0.70967 -0.01190 0.00000 -0.03359 -0.03316 0.67650 D11 -2.40601 0.00333 0.00000 0.03425 0.03361 -2.37240 D12 2.72804 0.01691 0.00000 0.06165 0.06188 2.78991 D13 -1.40692 -0.01241 0.00000 -0.03982 -0.03945 -1.44636 D14 1.76059 0.00282 0.00000 0.02802 0.02733 1.78792 D15 0.61145 0.01640 0.00000 0.05543 0.05559 0.66705 D16 2.84324 -0.01229 0.00000 -0.03871 -0.03827 2.80497 D17 -0.27244 0.00294 0.00000 0.02914 0.02851 -0.24394 D18 -1.42158 0.01652 0.00000 0.05654 0.05677 -1.36481 D19 1.06059 0.00001 0.00000 0.00135 0.00123 1.06181 D20 -1.07931 -0.00168 0.00000 -0.00674 -0.00677 -1.08609 D21 -3.11706 -0.00228 0.00000 -0.00967 -0.00974 -3.12680 D22 -1.04142 -0.00024 0.00000 0.00308 0.00304 -1.03838 D23 3.10186 -0.00193 0.00000 -0.00500 -0.00496 3.09690 D24 1.06412 -0.00253 0.00000 -0.00794 -0.00793 1.05619 D25 -3.09800 0.00147 0.00000 0.00793 0.00793 -3.09006 D26 1.04529 -0.00022 0.00000 -0.00016 -0.00007 1.04522 D27 -0.99246 -0.00082 0.00000 -0.00309 -0.00303 -0.99549 D28 -1.02872 -0.00773 0.00000 -0.02684 -0.02670 -1.05541 D29 1.09158 -0.00511 0.00000 -0.01974 -0.01973 1.07186 D30 3.08946 -0.00411 0.00000 -0.01717 -0.01713 3.07234 D31 1.10574 -0.00394 0.00000 -0.01498 -0.01492 1.09081 D32 -3.05715 -0.00132 0.00000 -0.00789 -0.00795 -3.06511 D33 -1.05927 -0.00032 0.00000 -0.00532 -0.00536 -1.06463 D34 -3.13114 -0.00401 0.00000 -0.01409 -0.01399 3.13806 D35 -1.01085 -0.00139 0.00000 -0.00699 -0.00702 -1.01786 D36 0.98704 -0.00039 0.00000 -0.00442 -0.00442 0.98262 D37 0.76135 0.01005 0.00000 0.02564 0.02593 0.78728 D38 2.90954 -0.00597 0.00000 -0.01025 -0.01044 2.89910 D39 -1.22467 -0.01663 0.00000 -0.05289 -0.05305 -1.27772 D40 -1.33782 0.01017 0.00000 0.02247 0.02282 -1.31500 D41 0.81038 -0.00584 0.00000 -0.01343 -0.01356 0.79682 D42 2.95935 -0.01651 0.00000 -0.05606 -0.05616 2.90319 D43 2.90753 0.01387 0.00000 0.03348 0.03370 2.94123 D44 -1.22746 -0.00214 0.00000 -0.00241 -0.00267 -1.23014 D45 0.92152 -0.01281 0.00000 -0.04505 -0.04528 0.87623 D46 -0.62412 0.00518 0.00000 0.01460 0.01432 -0.60980 D47 2.49041 -0.01080 0.00000 -0.05652 -0.05647 2.43394 D48 -2.66076 0.00349 0.00000 -0.01963 -0.02068 -2.68144 D49 -2.74745 0.00784 0.00000 0.03486 0.03450 -2.71295 D50 0.36708 -0.00814 0.00000 -0.03627 -0.03629 0.33079 D51 1.49909 0.00616 0.00000 0.00063 -0.00050 1.49859 D52 1.41839 -0.00499 0.00000 -0.00864 -0.00858 1.40981 D53 -1.75027 -0.02097 0.00000 -0.07977 -0.07937 -1.82965 D54 -0.61826 -0.00667 0.00000 -0.04288 -0.04358 -0.66184 D55 -2.80803 0.00750 0.00000 0.02621 0.02555 -2.78248 D56 1.25488 0.00211 0.00000 0.01219 0.01166 1.26654 D57 -0.78216 0.00105 0.00000 0.00920 0.00879 -0.77337 D58 -0.69286 -0.00233 0.00000 -0.00359 -0.00376 -0.69663 D59 -2.91313 -0.00772 0.00000 -0.01761 -0.01766 -2.93079 D60 1.33302 -0.00879 0.00000 -0.02060 -0.02052 1.31249 D61 1.34968 0.03114 0.00000 0.10195 0.10141 1.45108 D62 -0.87059 0.02574 0.00000 0.08793 0.08751 -0.78308 D63 -2.90763 0.02468 0.00000 0.08494 0.08465 -2.82299 D64 1.16181 0.00121 0.00000 0.01518 0.01402 1.17583 D65 -3.04451 0.01195 0.00000 0.05199 0.05107 -2.99344 D66 -0.91779 0.00569 0.00000 0.03046 0.02930 -0.88849 D67 -0.87324 -0.00143 0.00000 0.00572 0.00694 -0.86631 D68 1.20362 0.00932 0.00000 0.04254 0.04399 1.24761 D69 -2.95284 0.00306 0.00000 0.02101 0.02221 -2.93063 D70 -2.99393 -0.00494 0.00000 -0.02464 -0.02493 -3.01885 D71 -0.91706 0.00580 0.00000 0.01217 0.01213 -0.90494 D72 1.20966 -0.00046 0.00000 -0.00936 -0.00965 1.20001 D73 2.71963 -0.00081 0.00000 -0.00986 -0.01090 2.70873 D74 0.26561 0.00185 0.00000 -0.00782 -0.00793 0.25768 D75 -0.39633 0.01467 0.00000 0.05787 0.05747 -0.33886 D76 -2.85035 0.01732 0.00000 0.05990 0.06044 -2.78991 D77 0.71502 -0.00105 0.00000 -0.02134 -0.02144 0.69358 D78 -1.41610 0.00509 0.00000 0.00168 0.00195 -1.41415 D79 2.84381 0.00915 0.00000 0.01315 0.01342 2.85723 D80 3.10248 -0.00251 0.00000 -0.01397 -0.01451 3.08797 D81 0.97136 0.00363 0.00000 0.00905 0.00888 0.98024 D82 -1.05191 0.00769 0.00000 0.02052 0.02035 -1.03156 D83 -0.50542 -0.03357 0.00000 -0.10449 -0.10556 -0.61098 D84 -2.63655 -0.02743 0.00000 -0.08148 -0.08216 -2.71871 D85 1.62337 -0.02337 0.00000 -0.07001 -0.07069 1.55267 D86 -1.08932 -0.00218 0.00000 0.00333 0.00300 -1.08632 D87 3.04326 0.00336 0.00000 0.02090 0.02062 3.06387 D88 1.01059 0.00167 0.00000 0.01421 0.01397 1.02456 D89 1.02178 -0.00524 0.00000 -0.01689 -0.01722 1.00456 D90 -1.12883 0.00030 0.00000 0.00068 0.00039 -1.12844 D91 3.12169 -0.00140 0.00000 -0.00601 -0.00625 3.11544 D92 3.09765 -0.00951 0.00000 -0.02907 -0.02950 3.06816 D93 0.94704 -0.00396 0.00000 -0.01150 -0.01188 0.93516 D94 -1.08562 -0.00566 0.00000 -0.01819 -0.01853 -1.10415 D95 1.08081 0.00083 0.00000 0.00915 0.00880 1.08961 D96 -2.96554 0.00207 0.00000 0.01554 0.01523 -2.95031 D97 -0.96878 0.00445 0.00000 0.02026 0.01990 -0.94888 D98 -3.10122 -0.00106 0.00000 -0.00425 -0.00435 -3.10557 D99 -0.86438 0.00017 0.00000 0.00214 0.00208 -0.86230 D100 1.13238 0.00256 0.00000 0.00686 0.00675 1.13913 D101 -1.02109 -0.00184 0.00000 -0.00229 -0.00248 -1.02357 D102 1.21575 -0.00060 0.00000 0.00410 0.00395 1.21970 D103 -3.07067 0.00179 0.00000 0.00882 0.00862 -3.06205 D104 3.07875 -0.01192 0.00000 -0.03396 -0.03373 3.04502 D105 0.96666 -0.00950 0.00000 -0.02764 -0.02752 0.93914 D106 -1.07671 -0.00729 0.00000 -0.02098 -0.02086 -1.09757 D107 0.92706 0.00227 0.00000 0.00218 0.00234 0.92940 D108 -1.18503 0.00470 0.00000 0.00851 0.00856 -1.17647 D109 3.05479 0.00690 0.00000 0.01517 0.01521 3.07000 D110 -1.16082 -0.00390 0.00000 -0.01252 -0.01255 -1.17336 D111 3.01028 -0.00147 0.00000 -0.00620 -0.00633 3.00395 D112 0.96691 0.00073 0.00000 0.00046 0.00032 0.96724 D113 -0.95872 0.00458 0.00000 0.01052 0.01071 -0.94801 D114 1.10975 0.00268 0.00000 0.00427 0.00445 1.11420 D115 -3.08063 0.00208 0.00000 0.00230 0.00260 -3.07803 D116 3.05893 -0.00246 0.00000 -0.00352 -0.00350 3.05543 D117 -1.15579 -0.00436 0.00000 -0.00976 -0.00976 -1.16555 D118 0.93701 -0.00496 0.00000 -0.01173 -0.01160 0.92541 D119 1.08342 0.00215 0.00000 0.00616 0.00603 1.08945 D120 -3.13130 0.00025 0.00000 -0.00008 -0.00022 -3.13152 D121 -1.03850 -0.00035 0.00000 -0.00205 -0.00207 -1.04057 D122 -3.13785 0.00007 0.00000 0.00096 0.00090 -3.13695 D123 1.08801 0.00185 0.00000 0.00633 0.00625 1.09427 D124 -1.02887 0.00365 0.00000 0.01103 0.01094 -1.01792 D125 0.99772 -0.00071 0.00000 -0.00172 -0.00171 0.99601 D126 -1.05961 0.00108 0.00000 0.00364 0.00365 -1.05595 D127 3.10670 0.00288 0.00000 0.00834 0.00834 3.11504 D128 -1.01724 -0.00175 0.00000 -0.00418 -0.00418 -1.02142 D129 -3.07457 0.00003 0.00000 0.00118 0.00118 -3.07338 D130 1.09174 0.00183 0.00000 0.00588 0.00587 1.09761 D131 1.02953 0.00026 0.00000 -0.00106 -0.00119 1.02834 D132 -1.07955 -0.00049 0.00000 -0.00305 -0.00313 -1.08268 D133 -3.13908 -0.00079 0.00000 -0.00301 -0.00309 3.14101 D134 -3.14063 0.00083 0.00000 0.00182 0.00179 -3.13884 D135 1.03348 0.00009 0.00000 -0.00017 -0.00016 1.03333 D136 -1.02605 -0.00021 0.00000 -0.00013 -0.00012 -1.02617 D137 -1.08513 0.00019 0.00000 -0.00010 -0.00016 -1.08529 D138 3.08898 -0.00055 0.00000 -0.00209 -0.00211 3.08687 D139 1.02945 -0.00085 0.00000 -0.00205 -0.00207 1.02738 D140 -1.00150 -0.00119 0.00000 -0.00217 -0.00227 -1.00377 D141 1.12038 -0.00185 0.00000 -0.00609 -0.00609 1.11429 D142 -3.13946 -0.00065 0.00000 -0.00279 -0.00282 3.14090 D143 1.11076 -0.00057 0.00000 -0.00067 -0.00075 1.11001 D144 -3.05054 -0.00122 0.00000 -0.00459 -0.00457 -3.05511 D145 -1.02720 -0.00003 0.00000 -0.00129 -0.00131 -1.02850 D146 -3.11444 -0.00093 0.00000 -0.00270 -0.00278 -3.11722 D147 -0.99256 -0.00159 0.00000 -0.00662 -0.00660 -0.99916 D148 1.03079 -0.00039 0.00000 -0.00332 -0.00334 1.02745 Item Value Threshold Converged? Maximum Force 0.069455 0.000450 NO RMS Force 0.010635 0.000300 NO Maximum Displacement 0.448503 0.001800 NO RMS Displacement 0.062334 0.001200 NO Predicted change in Energy=-6.526675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041884 0.014123 -0.015843 2 6 0 -0.006000 0.010222 1.514678 3 6 0 1.429984 -0.014972 2.040020 4 6 0 2.175061 1.235696 1.557754 5 6 0 2.288367 1.397958 0.015787 6 6 0 0.873647 1.085353 -0.620452 7 6 0 0.234412 2.001689 -1.906347 8 6 0 0.911893 3.346550 -2.017914 9 6 0 2.433340 3.328251 -1.777992 10 6 0 2.743457 2.855924 -0.335053 11 6 0 4.231620 3.091144 0.009768 12 1 0 4.433182 2.836423 1.067232 13 1 0 4.869663 2.434210 -0.611803 14 6 0 4.680880 4.536357 -0.240654 15 1 0 5.752139 4.647182 0.017493 16 1 0 4.114740 5.227016 0.415998 17 6 0 4.450420 4.910943 -1.709244 18 6 0 2.963752 4.754361 -2.042753 19 1 0 2.392577 5.480461 -1.429598 20 1 0 2.787749 5.023941 -3.103038 21 1 0 5.057468 4.260634 -2.370643 22 1 0 4.773514 5.954245 -1.892326 23 1 0 2.148312 3.541407 0.303321 24 1 0 2.921011 2.648760 -2.505237 25 1 0 0.441580 4.008553 -1.265607 26 1 0 0.672457 3.753622 -3.019850 27 1 0 -0.858641 1.911204 -2.009984 28 35 0 1.156777 0.449088 -2.484935 29 6 0 3.335119 0.344752 -0.455700 30 1 0 2.968298 -0.690166 -0.325801 31 1 0 3.617941 0.453622 -1.510398 32 1 0 4.265828 0.410742 0.134532 33 1 0 1.639722 2.108491 1.980789 34 1 0 3.187812 1.245297 1.999938 35 1 0 1.952198 -0.938255 1.721573 36 1 0 1.411441 -0.032522 3.146946 37 1 0 -0.508174 0.923443 1.891513 38 1 0 -0.577743 -0.857890 1.894964 39 1 0 0.277288 -0.970614 -0.403358 40 1 0 -1.081667 0.174779 -0.357560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530947 0.000000 3 C 2.528599 1.529270 0.000000 4 C 2.980485 2.502132 1.533587 0.000000 5 C 2.710363 3.071906 2.613563 1.554615 0.000000 6 C 1.533389 2.547247 2.932293 2.541823 1.582389 7 C 2.756949 3.965748 4.590221 4.043867 2.877121 8 C 4.002881 4.944980 5.294816 4.340127 3.134906 9 C 4.496148 5.272701 5.173112 3.946226 2.639071 10 C 3.991973 4.367956 3.950725 2.555569 1.567119 11 C 5.266076 5.451079 4.649628 3.173072 2.577431 12 H 5.400430 5.281473 4.253936 2.811059 2.788360 13 H 5.507748 5.845488 4.986186 3.661188 2.851452 14 C 6.542602 6.747884 6.040231 4.517495 3.954672 15 H 7.418695 7.543151 6.671380 5.177463 4.749229 16 H 6.681187 6.738140 6.109320 4.582204 4.261161 17 C 6.857641 7.366846 6.888007 5.418300 4.471159 18 C 5.967585 6.631863 6.462818 5.095752 3.994894 19 H 6.148671 6.659238 6.569978 5.195153 4.332070 20 H 6.529615 7.366527 7.327019 6.037314 4.808763 21 H 7.041401 7.668144 7.133961 5.735053 4.643047 22 H 7.873645 8.353612 7.891393 6.396852 5.529611 23 H 4.164199 4.310187 4.022431 2.624999 2.167179 24 H 4.681575 5.629298 5.475216 4.365900 2.884494 25 H 4.213208 4.890498 5.300270 4.320307 3.444967 26 H 4.849556 5.919062 6.354402 5.436196 4.168382 27 H 2.870995 4.094384 5.034928 4.731640 3.777676 28 Br 2.778921 4.188265 4.556886 4.242522 2.904215 29 C 3.421540 3.893248 3.160310 2.488677 1.557958 30 H 3.106975 3.567122 2.901622 2.808193 2.222442 31 H 3.977584 4.741376 4.196690 3.479526 2.233558 32 H 4.328545 4.507076 3.442982 2.660341 2.213379 33 H 3.346747 2.707101 2.134618 1.107844 2.187882 34 H 4.001262 3.458514 2.163294 1.105117 2.183841 35 H 2.811050 2.185624 1.107506 2.191476 2.912148 36 H 3.481029 2.162236 1.107221 2.171871 3.552384 37 H 2.163862 1.108223 2.158503 2.721883 3.400611 38 H 2.167656 1.106853 2.182320 3.474873 4.103016 39 H 1.105326 2.172822 2.865669 3.509317 3.135324 40 H 1.106224 2.165506 3.477469 3.924315 3.604536 6 7 8 9 10 6 C 0.000000 7 C 1.703473 0.000000 8 C 2.658454 1.509993 0.000000 9 C 2.967007 2.571289 1.540356 0.000000 10 C 2.590862 3.081232 2.535224 1.549625 0.000000 11 C 3.961863 4.564656 3.898374 2.546787 1.545594 12 H 4.311011 5.212353 4.709335 3.512345 2.195895 13 H 4.217539 4.832026 4.298076 2.845168 2.185220 14 C 5.152543 5.382393 4.333539 2.978988 2.566393 15 H 6.073984 6.414445 5.409483 3.997221 3.519241 16 H 5.360251 5.554545 4.440531 3.353507 2.840171 17 C 5.349197 5.126142 3.881208 2.564810 3.004201 18 C 4.455682 3.878802 2.488508 1.544417 2.562973 19 H 4.720046 4.121506 2.663102 2.180607 2.865194 20 H 5.033835 4.133473 2.740432 2.180989 3.516247 21 H 5.536239 5.346052 4.259784 2.847213 3.386958 22 H 6.366532 6.018832 4.661326 3.519280 4.018186 23 H 2.917247 3.303995 2.637202 2.111526 1.109778 24 H 3.191920 2.827576 2.181960 1.108339 2.187267 25 H 3.024567 2.116830 1.106982 2.166207 2.737356 26 H 3.594057 2.121565 1.107661 2.196328 3.507568 27 H 2.369314 1.101678 2.279271 3.591515 4.083259 28 Br 1.990300 1.896337 2.945058 3.227842 3.596166 29 C 2.575748 3.803184 4.162131 3.385695 2.582751 30 H 2.761675 4.149499 4.836024 4.306125 3.553223 31 H 2.953344 3.741866 3.993658 3.120638 2.813754 32 H 3.540056 4.790472 4.949836 3.940510 2.918396 33 H 2.898299 4.134747 4.248783 4.030643 2.672080 34 H 3.499627 4.955176 5.073284 4.379576 2.871194 35 H 3.277705 4.975527 5.781484 5.539092 4.387665 36 H 3.966379 5.573077 6.192210 6.049306 4.716112 37 H 2.871518 4.017187 4.813695 5.282128 4.389212 38 H 3.494287 4.825635 5.933544 6.330956 5.458549 39 H 2.151691 3.330976 4.652679 5.001842 4.552917 40 H 2.172903 2.732839 4.097706 4.931256 4.671254 11 12 13 14 15 11 C 0.000000 12 H 1.106227 0.000000 13 H 1.106803 1.780857 0.000000 14 C 1.534009 2.159095 2.142992 0.000000 15 H 2.175612 2.473953 2.464148 1.107482 0.000000 16 H 2.177299 2.498088 3.070188 1.108475 1.782158 17 C 2.512875 3.465940 2.741231 1.533031 2.178454 18 C 2.930294 3.938238 3.326142 2.498723 3.468603 19 H 3.341061 4.170032 4.010535 2.746135 3.751678 20 H 3.938277 4.988369 4.152990 3.466255 4.320563 21 H 2.777785 3.773207 2.542561 2.180526 2.516978 22 H 3.479792 4.312264 3.746949 2.178763 2.512674 23 H 2.151531 2.510217 3.077189 2.774840 3.780476 24 H 2.870305 3.883865 2.725503 3.433438 4.286390 25 H 4.102758 4.769581 4.744885 4.393264 5.500565 26 H 4.720710 5.629258 5.015584 4.940047 5.985572 27 H 5.602002 6.191016 5.919622 6.380303 7.436307 28 Br 4.760112 5.389999 4.608130 5.844816 6.708464 29 C 2.926268 3.119854 2.597119 4.407592 4.957499 30 H 4.000862 4.064881 3.668611 5.500611 6.029502 31 H 3.105484 3.603683 2.509384 4.405770 4.947241 32 H 2.683522 2.604201 2.239655 4.163379 4.491129 33 H 3.401245 3.027852 4.154533 4.480846 5.216459 34 H 2.908172 2.225437 3.326158 4.252126 4.698795 35 H 4.935798 4.564169 5.032869 6.423972 6.967104 36 H 5.249056 4.656928 5.672060 6.560467 7.108781 37 H 5.541258 5.362456 6.121286 6.672748 7.521283 38 H 6.502216 6.280323 6.840763 7.830190 8.596401 39 H 5.683775 5.824742 5.720681 7.053001 7.855618 40 H 6.072161 6.287125 6.370871 7.228000 8.175815 16 17 18 19 20 16 H 0.000000 17 C 2.174681 0.000000 18 C 2.755655 1.531642 0.000000 19 H 2.536988 2.153432 1.108792 0.000000 20 H 3.766399 2.172534 1.108085 1.779036 0.000000 21 H 3.096449 1.108538 2.175988 3.078179 2.504129 22 H 2.508228 1.107424 2.176600 2.471326 2.504905 23 H 2.592453 3.350484 2.764103 2.612012 3.769624 24 H 4.075047 2.844322 2.156217 3.074860 2.452877 25 H 4.219544 4.133027 2.742542 2.449447 3.148281 26 H 5.081856 4.162942 2.684442 2.910272 2.468824 27 H 6.450932 6.105326 4.763959 4.862804 4.917322 28 Br 6.324046 5.599815 4.689996 5.287310 4.896060 29 C 5.020375 4.864706 4.701202 5.311531 5.403963 30 H 6.072696 5.956762 5.708837 6.294955 6.355836 31 H 5.171373 4.538751 4.382661 5.174664 4.910553 32 H 4.826856 4.866763 5.030208 5.626510 5.826506 33 H 4.277789 5.419418 4.994254 4.854659 5.971859 34 H 4.384306 5.365553 5.357899 5.507334 6.362276 35 H 6.662708 7.226668 6.899223 7.164058 7.715102 36 H 6.513727 7.566758 7.228894 7.231900 8.156246 37 H 6.486079 7.311173 6.496819 6.341178 7.254152 38 H 7.825140 8.458851 7.716551 7.749206 8.420361 39 H 7.335394 7.328921 6.532997 6.866148 7.037427 40 H 7.288768 7.406907 6.338601 6.431943 6.784128 21 22 23 24 25 21 H 0.000000 22 H 1.782620 0.000000 23 H 4.016287 4.187402 0.000000 24 H 2.679684 3.838444 3.046618 0.000000 25 H 4.753006 4.790004 2.364888 3.087603 0.000000 26 H 4.461710 4.788812 3.642341 2.557643 1.787642 27 H 6.375755 6.934061 4.129251 3.882658 2.577508 28 Br 5.454938 6.613526 4.280182 2.819839 3.829891 29 C 4.686963 5.966513 3.493312 3.111357 4.738349 30 H 5.749472 7.061232 4.355959 3.987556 5.417148 31 H 4.160000 5.633654 3.870892 2.508794 4.773544 32 H 4.660930 5.924214 3.783308 3.712902 5.434105 33 H 5.936974 6.293766 2.264025 4.696596 3.947767 34 H 5.629374 6.311763 3.038287 4.726255 5.083419 35 H 7.308720 8.278082 4.702901 5.627717 5.972949 36 H 7.884700 8.516994 4.626246 6.435468 6.061480 37 H 7.763967 8.217215 4.053764 5.836732 4.515234 38 H 8.726414 9.454348 5.414657 6.625680 5.891561 39 H 7.354338 8.389681 4.935429 4.950458 5.055944 40 H 7.644324 8.369043 4.712081 5.172478 4.224057 26 27 28 29 30 26 H 0.000000 27 H 2.599730 0.000000 28 Br 3.382402 2.534812 0.000000 29 C 5.028422 4.738903 2.978902 0.000000 30 H 5.681200 4.924334 3.039962 1.105661 0.000000 31 H 4.673790 4.734334 2.647088 1.097374 1.770186 32 H 5.834148 5.754174 4.065622 1.104060 1.762807 33 H 5.352424 4.712432 4.788481 3.452771 3.862377 34 H 6.149551 5.735564 4.987298 2.619702 3.033689 35 H 6.792094 5.472180 4.500236 2.880815 2.299076 36 H 7.273951 5.960309 5.658170 4.101455 3.862160 37 H 5.790103 4.039824 4.706419 4.540396 4.427875 38 H 6.854519 4.795352 4.888790 4.720430 4.187402 39 H 5.414849 3.489478 2.668711 3.329153 2.706696 40 H 4.793001 2.407367 3.100258 4.421145 4.141420 31 32 33 34 35 31 H 0.000000 32 H 1.768444 0.000000 33 H 4.340545 3.631452 0.000000 34 H 3.624117 2.310484 1.772583 0.000000 35 H 3.893284 3.113097 3.073679 2.524308 0.000000 36 H 5.176470 4.173565 2.448668 2.470616 1.773263 37 H 5.368292 5.112821 2.454744 3.711557 3.090022 38 H 5.560605 5.307422 3.704583 4.314374 2.537150 39 H 3.796571 4.255106 4.125685 4.376899 2.705865 40 H 4.846969 5.375271 4.075914 4.993221 3.842653 36 37 38 39 40 36 H 0.000000 37 H 2.484936 0.000000 38 H 2.491093 1.782694 0.000000 39 H 3.843304 3.077473 2.454805 0.000000 40 H 4.305825 2.438795 2.528677 1.777859 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 2.733413 0.226726 0.629789 2 6 0 2.970437 1.682319 1.040720 3 6 0 2.225388 2.651031 0.121391 4 6 0 0.718056 2.380957 0.204450 5 6 0 0.265885 0.955997 -0.221997 6 6 0 1.245743 -0.094097 0.442186 7 6 0 0.689403 -1.561109 1.105647 8 6 0 -0.790128 -1.508277 1.402759 9 6 0 -1.638943 -0.781018 0.342898 10 6 0 -1.210566 0.704610 0.239262 11 6 0 -2.221707 1.507691 -0.610159 12 1 0 -1.964481 2.583597 -0.611019 13 1 0 -2.186994 1.162696 -1.661247 14 6 0 -3.667909 1.349718 -0.123611 15 1 0 -4.348074 1.939991 -0.768180 16 1 0 -3.766007 1.749815 0.905474 17 6 0 -4.070908 -0.129226 -0.145942 18 6 0 -3.120676 -0.924925 0.753975 19 1 0 -3.250939 -0.569213 1.796050 20 1 0 -3.405244 -1.995804 0.744386 21 1 0 -4.029653 -0.522294 -1.181632 22 1 0 -5.114580 -0.245842 0.205539 23 1 0 -1.290419 1.078183 1.281218 24 1 0 -1.514826 -1.274027 -0.641964 25 1 0 -0.906604 -0.985082 2.371319 26 1 0 -1.135545 -2.551576 1.541051 27 1 0 1.392264 -2.013787 1.823117 28 35 0 1.267595 -1.729074 -0.692567 29 6 0 0.394950 0.905940 -1.773792 30 1 0 1.449111 0.957618 -2.103279 31 1 0 -0.034559 -0.001138 -2.217594 32 1 0 -0.111094 1.765399 -2.247287 33 1 0 0.419325 2.562076 1.255770 34 1 0 0.183005 3.130450 -0.406505 35 1 0 2.589100 2.566673 -0.921282 36 1 0 2.434824 3.689849 0.442218 37 1 0 2.612488 1.828820 2.079261 38 1 0 4.056696 1.894795 1.036233 39 1 0 3.254523 0.013436 -0.321367 40 1 0 3.167233 -0.445071 1.394131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5974535 0.3662368 0.2754787 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 1675.8489904302 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= 6.96D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556292/Gau-18864.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999700 0.003611 0.001403 -0.024202 Ang= 2.81 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) = -3157.45757923 A.U. after 13 cycles NFock= 13 Conv=0.83D-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 -0.007131915 -0.002184446 0.000940156 2 6 -0.003940166 0.000274031 0.009252685 3 6 0.001049303 -0.004251584 0.003222129 4 6 -0.004143127 0.005963708 0.015334414 5 6 -0.003254457 -0.001068152 -0.006120482 6 6 -0.015053879 0.017794861 -0.020760544 7 6 0.009003605 0.003972961 0.089201182 8 6 -0.002670216 -0.003828207 -0.022331460 9 6 -0.000507297 -0.001086438 -0.003609265 10 6 0.000024275 0.008963199 0.003552247 11 6 0.007635437 -0.001982170 0.004628212 12 1 -0.002149196 -0.000636814 -0.006643782 13 1 -0.003858445 0.002755734 0.004103936 14 6 0.004914692 0.003014405 0.000771091 15 1 -0.007510040 -0.001410297 -0.000195289 16 1 0.003775986 -0.003065947 -0.003530331 17 6 0.002530525 0.004916839 0.000149667 18 6 0.000772738 0.006728214 -0.005075373 19 1 0.001539617 -0.004182699 -0.003510328 20 1 -0.001186663 -0.002516062 0.006588143 21 1 -0.002559038 0.003832233 0.003975633 22 1 -0.002567218 -0.007202874 -0.000322356 23 1 0.003209055 -0.004714023 0.000312338 24 1 -0.003603463 0.003516341 0.002615461 25 1 -0.001610444 -0.005052743 -0.004796242 26 1 0.003017265 0.002027229 0.006467930 27 1 0.010109361 -0.001098970 -0.002167687 28 35 0.014385932 -0.027293119 -0.058734104 29 6 0.004546676 -0.010437999 0.000606563 30 1 0.000211021 0.006331824 -0.000112194 31 1 -0.000269270 0.002152562 0.003076399 32 1 -0.008302604 0.001809687 -0.002960688 33 1 0.004140673 -0.002778006 -0.003007715 34 1 -0.005972648 0.002124551 -0.005632834 35 1 -0.003876252 0.004555527 0.001960280 36 1 0.001843623 0.000910759 -0.007646458 37 1 0.001697144 -0.006188692 -0.000922820 38 1 0.002146836 0.006318460 -0.004646536 39 1 -0.003160331 0.004784735 0.007105351 40 1 0.006772906 -0.001768620 -0.001137328 ------------------------------------------------------------------- Cartesian Forces: Max 0.089201182 RMS 0.011603817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048421019 RMS 0.005244877 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= -4.37D-02 DEPred=-6.53D-02 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 4.54D-01 DXNew= 5.0454D-01 1.3620D+00 Trust test= 6.69D-01 RLast= 4.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11788686 RMS(Int)= 0.00997319 Iteration 2 RMS(Cart)= 0.01289665 RMS(Int)= 0.00239644 Iteration 3 RMS(Cart)= 0.00016673 RMS(Int)= 0.00239017 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00239017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89307 0.00287 0.00522 0.00000 0.00630 2.89937 R2 2.89769 0.00495 0.03847 0.00000 0.03964 2.93732 R3 2.08876 -0.00767 -0.03448 0.00000 -0.03448 2.05428 R4 2.09046 -0.00627 -0.03118 0.00000 -0.03118 2.05928 R5 2.88990 -0.00163 -0.01043 0.00000 -0.01012 2.87978 R6 2.09424 -0.00618 -0.02995 0.00000 -0.02995 2.06429 R7 2.09165 -0.00766 -0.03719 0.00000 -0.03719 2.05446 R8 2.89806 -0.00049 -0.00778 0.00000 -0.00895 2.88911 R9 2.09288 -0.00619 -0.02808 0.00000 -0.02808 2.06480 R10 2.09234 -0.00769 -0.03729 0.00000 -0.03729 2.05506 R11 2.93780 0.00485 0.01933 0.00000 0.01816 2.95595 R12 2.09352 -0.00534 -0.02743 0.00000 -0.02743 2.06609 R13 2.08837 -0.00771 -0.03575 0.00000 -0.03575 2.05261 R14 2.99028 -0.00415 0.18912 0.00000 0.18847 3.17875 R15 2.96143 0.00271 0.02060 0.00000 0.02011 2.98153 R16 2.94411 -0.00265 0.04938 0.00000 0.04938 2.99349 R17 3.21910 -0.04842 -0.18258 0.00000 -0.18191 3.03719 R18 3.76112 0.03819 0.31103 0.00000 0.29917 4.06029 R19 2.85347 -0.00299 -0.00365 0.00000 -0.00311 2.85036 R20 2.08187 -0.00974 -0.04717 0.00000 -0.04717 2.03470 R21 3.58356 0.02298 0.01455 0.00000 0.02614 3.60970 R22 2.91085 -0.00518 0.00947 0.00000 0.00743 2.91828 R23 2.09189 -0.00560 -0.02981 0.00000 -0.02981 2.06208 R24 2.09318 -0.00576 -0.02731 0.00000 -0.02731 2.06587 R25 2.92837 -0.00076 0.00767 0.00000 0.01289 2.94126 R26 2.91853 -0.00007 -0.00039 0.00000 0.00016 2.91869 R27 2.09446 -0.00546 -0.02854 0.00000 -0.02854 2.06591 R28 2.92075 0.00115 0.00111 0.00000 0.00157 2.92231 R29 2.09718 -0.00445 -0.02221 0.00000 -0.02221 2.07496 R30 2.09047 -0.00660 -0.03127 0.00000 -0.03127 2.05919 R31 2.09155 -0.00617 -0.02730 0.00000 -0.02730 2.06425 R32 2.89886 0.00025 0.00204 0.00000 0.00145 2.90031 R33 2.09284 -0.00745 -0.03571 0.00000 -0.03571 2.05713 R34 2.09471 -0.00593 -0.02873 0.00000 -0.02873 2.06598 R35 2.89701 0.00075 0.00654 0.00000 0.00529 2.90230 R36 2.89438 -0.00030 0.00077 0.00000 0.00031 2.89470 R37 2.09483 -0.00602 -0.02878 0.00000 -0.02878 2.06606 R38 2.09273 -0.00748 -0.03530 0.00000 -0.03530 2.05742 R39 2.09531 -0.00547 -0.02698 0.00000 -0.02698 2.06833 R40 2.09398 -0.00673 -0.03203 0.00000 -0.03203 2.06195 R41 2.08940 -0.00601 -0.02669 0.00000 -0.02669 2.06271 R42 2.07374 -0.00281 -0.05896 0.00000 -0.05896 2.01478 R43 2.08637 -0.00847 -0.03324 0.00000 -0.03324 2.05313 A1 1.96273 -0.00005 0.02408 0.00000 0.02579 1.98852 A2 1.91926 -0.00202 -0.00736 0.00000 -0.00859 1.91067 A3 1.90839 0.00081 -0.01714 0.00000 -0.01743 1.89096 A4 1.88782 0.00302 0.00976 0.00000 0.00932 1.89714 A5 1.91553 -0.00140 -0.00671 0.00000 -0.00715 1.90838 A6 1.86764 -0.00037 -0.00354 0.00000 -0.00344 1.86420 A7 1.94494 -0.00075 0.04157 0.00000 0.04166 1.98660 A8 1.90416 0.00114 -0.01067 0.00000 -0.01046 1.89369 A9 1.91067 -0.00180 -0.01867 0.00000 -0.01957 1.89110 A10 1.89891 -0.00028 -0.02547 0.00000 -0.02503 1.87388 A11 1.93274 0.00244 0.01298 0.00000 0.01276 1.94550 A12 1.87068 -0.00076 -0.00164 0.00000 -0.00180 1.86888 A13 1.91213 0.00012 -0.02652 0.00000 -0.02851 1.88362 A14 1.93662 -0.00086 0.02599 0.00000 0.02656 1.96318 A15 1.90495 0.00125 -0.00664 0.00000 -0.00626 1.89869 A16 1.93945 0.00087 0.01310 0.00000 0.01391 1.95336 A17 1.91288 -0.00130 -0.00117 0.00000 -0.00107 1.91181 A18 1.85682 -0.00008 -0.00427 0.00000 -0.00454 1.85228 A19 2.01799 0.00043 0.02533 0.00000 0.02253 2.04052 A20 1.86256 0.00121 -0.01112 0.00000 -0.01067 1.85189 A21 1.90339 0.00224 0.02292 0.00000 0.02456 1.92794 A22 1.90894 -0.00069 0.00451 0.00000 0.00498 1.91393 A23 1.90622 -0.00289 -0.04213 0.00000 -0.04135 1.86488 A24 1.85793 -0.00026 -0.00027 0.00000 -0.00084 1.85709 A25 1.88917 0.00001 -0.02411 0.00000 -0.02015 1.86902 A26 1.91806 -0.00355 0.00525 0.00000 0.00096 1.91902 A27 1.85311 0.00264 -0.11779 0.00000 -0.11565 1.73746 A28 1.93201 0.00190 -0.04926 0.00000 -0.05358 1.87842 A29 1.92352 -0.00239 0.19801 0.00000 0.20107 2.12458 A30 1.94558 0.00133 -0.01203 0.00000 -0.02085 1.92472 A31 2.10979 -0.00018 -0.04566 0.00000 -0.05060 2.05919 A32 2.03687 -0.00082 0.00221 0.00000 -0.00635 2.03052 A33 1.80388 0.00540 -0.04843 0.00000 -0.04339 1.76048 A34 2.13263 0.00037 0.03626 0.00000 0.03773 2.17036 A35 1.88876 -0.00473 0.19509 0.00000 0.19416 2.08292 A36 1.94605 0.00896 -0.00667 0.00000 -0.01237 1.93368 A37 1.98138 -0.00601 0.02635 0.00000 0.03066 2.01204 A38 2.10756 -0.00266 -0.01797 0.00000 -0.02012 2.08743 A39 2.08109 -0.00622 0.05646 0.00000 0.05487 2.13595 A40 1.96778 -0.00116 -0.10798 0.00000 -0.11667 1.85111 A41 2.00542 -0.00023 0.07876 0.00000 0.07832 2.08374 A42 1.86690 -0.00293 -0.04320 0.00000 -0.03905 1.82785 A43 1.87252 0.00312 -0.00145 0.00000 -0.00760 1.86492 A44 1.89747 -0.00047 -0.05255 0.00000 -0.05275 1.84472 A45 1.93774 0.00134 0.01491 0.00000 0.01394 1.95168 A46 1.87876 -0.00105 -0.00063 0.00000 -0.00078 1.87798 A47 1.92444 -0.00712 -0.06454 0.00000 -0.06285 1.86159 A48 1.87712 0.00456 0.01706 0.00000 0.01582 1.89293 A49 1.91738 0.00059 0.03367 0.00000 0.03284 1.95021 A50 1.95234 0.00009 -0.00527 0.00000 -0.00680 1.94554 A51 1.91353 0.00297 0.03281 0.00000 0.03472 1.94825 A52 1.87812 -0.00091 -0.01164 0.00000 -0.01238 1.86574 A53 2.01963 -0.00322 0.01838 0.00000 0.02060 2.04023 A54 1.95115 0.00334 -0.01262 0.00000 -0.01378 1.93737 A55 1.86517 -0.00177 -0.00974 0.00000 -0.01079 1.85438 A56 1.93268 0.00054 0.01642 0.00000 0.01508 1.94776 A57 1.81320 0.00115 -0.03004 0.00000 -0.02893 1.78426 A58 1.86922 -0.00016 0.01533 0.00000 0.01553 1.88475 A59 1.93228 -0.00090 -0.00157 0.00000 -0.00183 1.93045 A60 1.91711 -0.00008 -0.00659 0.00000 -0.00661 1.91050 A61 1.97028 -0.00100 -0.00891 0.00000 -0.00835 1.96193 A62 1.87039 -0.00059 -0.00602 0.00000 -0.00607 1.86432 A63 1.89613 0.00252 0.01825 0.00000 0.01760 1.91373 A64 1.87410 0.00012 0.00535 0.00000 0.00555 1.87965 A65 1.91720 -0.00099 -0.01066 0.00000 -0.01075 1.90644 A66 1.91848 0.00013 -0.00279 0.00000 -0.00318 1.91530 A67 1.92043 0.00079 0.01710 0.00000 0.01751 1.93794 A68 1.86879 -0.00029 -0.00215 0.00000 -0.00207 1.86671 A69 1.92224 0.00121 0.01283 0.00000 0.01257 1.93481 A70 1.91609 -0.00088 -0.01495 0.00000 -0.01484 1.90125 A71 1.90660 -0.00001 -0.00564 0.00000 -0.00534 1.90126 A72 1.92399 -0.00035 0.00307 0.00000 0.00323 1.92723 A73 1.92273 0.00088 0.00518 0.00000 0.00482 1.92755 A74 1.91946 0.00034 0.00450 0.00000 0.00408 1.92354 A75 1.92144 -0.00051 -0.00281 0.00000 -0.00255 1.91889 A76 1.86948 -0.00036 -0.00416 0.00000 -0.00412 1.86536 A77 1.97189 -0.00018 0.00140 0.00000 0.00206 1.97395 A78 1.91025 -0.00019 -0.00138 0.00000 -0.00142 1.90883 A79 1.91148 -0.00181 -0.01580 0.00000 -0.01638 1.89510 A80 1.88878 -0.00065 -0.00973 0.00000 -0.00950 1.87927 A81 1.91522 0.00317 0.02817 0.00000 0.02766 1.94287 A82 1.86293 -0.00034 -0.00279 0.00000 -0.00274 1.86020 A83 1.95444 -0.00149 -0.00149 0.00000 -0.00342 1.95103 A84 1.97899 -0.00096 0.06702 0.00000 0.06625 2.04525 A85 1.94356 -0.00383 -0.04224 0.00000 -0.04169 1.90187 A86 1.86636 0.00227 0.02157 0.00000 0.01906 1.88542 A87 1.84711 0.00266 -0.00058 0.00000 -0.00120 1.84591 A88 1.86567 0.00192 -0.04706 0.00000 -0.04558 1.82009 D1 -0.87216 -0.00046 0.01997 0.00000 0.01954 -0.85261 D2 1.22495 -0.00053 0.00758 0.00000 0.00738 1.23233 D3 -3.01616 -0.00181 -0.01143 0.00000 -0.01133 -3.02749 D4 1.23271 0.00193 0.04319 0.00000 0.04285 1.27556 D5 -2.95337 0.00187 0.03079 0.00000 0.03068 -2.92268 D6 -0.91129 0.00059 0.01178 0.00000 0.01198 -0.89931 D7 -3.00466 0.00079 0.02429 0.00000 0.02391 -2.98075 D8 -0.90756 0.00072 0.01190 0.00000 0.01175 -0.89581 D9 1.13452 -0.00056 -0.00711 0.00000 -0.00696 1.12756 D10 0.67650 -0.00000 -0.06633 0.00000 -0.06336 0.61314 D11 -2.37240 0.00749 0.06722 0.00000 0.06311 -2.30929 D12 2.78991 -0.00186 0.12376 0.00000 0.12427 2.91418 D13 -1.44636 0.00050 -0.07889 0.00000 -0.07611 -1.52248 D14 1.78792 0.00799 0.05466 0.00000 0.05036 1.83827 D15 0.66705 -0.00136 0.11119 0.00000 0.11152 0.77856 D16 2.80497 0.00000 -0.07654 0.00000 -0.07333 2.73164 D17 -0.24394 0.00750 0.05701 0.00000 0.05314 -0.19079 D18 -1.36481 -0.00185 0.11354 0.00000 0.11430 -1.25051 D19 1.06181 0.00089 0.00245 0.00000 0.00176 1.06357 D20 -1.08609 0.00029 -0.01355 0.00000 -0.01368 -1.09976 D21 -3.12680 0.00013 -0.01948 0.00000 -0.01987 3.13651 D22 -1.03838 0.00012 0.00608 0.00000 0.00581 -1.03258 D23 3.09690 -0.00048 -0.00992 0.00000 -0.00963 3.08728 D24 1.05619 -0.00064 -0.01586 0.00000 -0.01582 1.04037 D25 -3.09006 -0.00021 0.01587 0.00000 0.01584 -3.07422 D26 1.04522 -0.00081 -0.00013 0.00000 0.00041 1.04563 D27 -0.99549 -0.00097 -0.00607 0.00000 -0.00578 -1.00127 D28 -1.05541 -0.00046 -0.05339 0.00000 -0.05249 -1.10790 D29 1.07186 -0.00016 -0.03945 0.00000 -0.03937 1.03248 D30 3.07234 0.00126 -0.03425 0.00000 -0.03399 3.03835 D31 1.09081 -0.00088 -0.02985 0.00000 -0.02946 1.06135 D32 -3.06511 -0.00058 -0.01591 0.00000 -0.01635 -3.08146 D33 -1.06463 0.00084 -0.01071 0.00000 -0.01096 -1.07558 D34 3.13806 -0.00127 -0.02798 0.00000 -0.02732 3.11073 D35 -1.01786 -0.00096 -0.01404 0.00000 -0.01421 -1.03207 D36 0.98262 0.00046 -0.00884 0.00000 -0.00882 0.97380 D37 0.78728 -0.00039 0.05187 0.00000 0.05367 0.84095 D38 2.89910 -0.00020 -0.02088 0.00000 -0.02216 2.87694 D39 -1.27772 0.00100 -0.10609 0.00000 -0.10773 -1.38545 D40 -1.31500 -0.00175 0.04563 0.00000 0.04798 -1.26702 D41 0.79682 -0.00155 -0.02711 0.00000 -0.02785 0.76897 D42 2.90319 -0.00035 -0.11233 0.00000 -0.11343 2.78976 D43 2.94123 0.00058 0.06739 0.00000 0.06901 3.01023 D44 -1.23014 0.00077 -0.00535 0.00000 -0.00683 -1.23696 D45 0.87623 0.00197 -0.09057 0.00000 -0.09240 0.78383 D46 -0.60980 0.00098 0.02864 0.00000 0.02672 -0.58308 D47 2.43394 -0.00700 -0.11295 0.00000 -0.11367 2.32027 D48 -2.68144 -0.00216 -0.04136 0.00000 -0.04718 -2.72862 D49 -2.71295 0.00419 0.06901 0.00000 0.06725 -2.64570 D50 0.33079 -0.00379 -0.07258 0.00000 -0.07314 0.25765 D51 1.49859 0.00105 -0.00099 0.00000 -0.00665 1.49194 D52 1.40981 0.00285 -0.01716 0.00000 -0.01698 1.39283 D53 -1.82965 -0.00513 -0.15875 0.00000 -0.15737 -1.98701 D54 -0.66184 -0.00029 -0.08716 0.00000 -0.09088 -0.75272 D55 -2.78248 0.00338 0.05110 0.00000 0.04771 -2.73477 D56 1.26654 0.00236 0.02331 0.00000 0.02064 1.28718 D57 -0.77337 0.00181 0.01758 0.00000 0.01575 -0.75762 D58 -0.69663 0.00231 -0.00753 0.00000 -0.00805 -0.70468 D59 -2.93079 0.00130 -0.03532 0.00000 -0.03513 -2.96591 D60 1.31249 0.00074 -0.04105 0.00000 -0.04002 1.27247 D61 1.45108 0.00153 0.20281 0.00000 0.19841 1.64949 D62 -0.78308 0.00052 0.17502 0.00000 0.17133 -0.61175 D63 -2.82299 -0.00003 0.16929 0.00000 0.16644 -2.65655 D64 1.17583 0.00071 0.02804 0.00000 0.02104 1.19688 D65 -2.99344 0.00188 0.10215 0.00000 0.09654 -2.89690 D66 -0.88849 0.00089 0.05859 0.00000 0.05147 -0.83703 D67 -0.86631 0.00045 0.01387 0.00000 0.02077 -0.84554 D68 1.24761 0.00161 0.08798 0.00000 0.09626 1.34387 D69 -2.93063 0.00063 0.04442 0.00000 0.05119 -2.87944 D70 -3.01885 -0.00121 -0.04985 0.00000 -0.05101 -3.06987 D71 -0.90494 -0.00005 0.02425 0.00000 0.02448 -0.88046 D72 1.20001 -0.00103 -0.01930 0.00000 -0.02059 1.17942 D73 2.70873 -0.00474 -0.02180 0.00000 -0.02799 2.68074 D74 0.25768 -0.00406 -0.01586 0.00000 -0.01670 0.24098 D75 -0.33886 0.00289 0.11495 0.00000 0.11271 -0.22615 D76 -2.78991 0.00358 0.12089 0.00000 0.12400 -2.66591 D77 0.69358 0.00235 -0.04288 0.00000 -0.04312 0.65046 D78 -1.41415 0.00521 0.00390 0.00000 0.00558 -1.40858 D79 2.85723 0.00635 0.02684 0.00000 0.02818 2.88541 D80 3.08797 0.00062 -0.02903 0.00000 -0.03203 3.05594 D81 0.98024 0.00348 0.01776 0.00000 0.01667 0.99691 D82 -1.03156 0.00462 0.04070 0.00000 0.03927 -0.99229 D83 -0.61098 -0.02000 -0.21111 0.00000 -0.21679 -0.82777 D84 -2.71871 -0.01714 -0.16433 0.00000 -0.16809 -2.88680 D85 1.55267 -0.01601 -0.14139 0.00000 -0.14549 1.40719 D86 -1.08632 0.00212 0.00600 0.00000 0.00407 -1.08225 D87 3.06387 0.00343 0.04123 0.00000 0.03957 3.10344 D88 1.02456 0.00162 0.02794 0.00000 0.02671 1.05127 D89 1.00456 -0.00213 -0.03444 0.00000 -0.03651 0.96806 D90 -1.12844 -0.00082 0.00079 0.00000 -0.00100 -1.12944 D91 3.11544 -0.00263 -0.01250 0.00000 -0.01386 3.10158 D92 3.06816 -0.00292 -0.05899 0.00000 -0.06159 3.00657 D93 0.93516 -0.00161 -0.02376 0.00000 -0.02609 0.90907 D94 -1.10415 -0.00342 -0.03705 0.00000 -0.03895 -1.14310 D95 1.08961 -0.00420 0.01760 0.00000 0.01554 1.10514 D96 -2.95031 -0.00178 0.03046 0.00000 0.02857 -2.92174 D97 -0.94888 -0.00112 0.03980 0.00000 0.03765 -0.91123 D98 -3.10557 -0.00318 -0.00871 0.00000 -0.00917 -3.11475 D99 -0.86230 -0.00076 0.00416 0.00000 0.00386 -0.85844 D100 1.13913 -0.00010 0.01349 0.00000 0.01293 1.15206 D101 -1.02357 -0.00230 -0.00496 0.00000 -0.00604 -1.02961 D102 1.21970 0.00012 0.00790 0.00000 0.00699 1.22669 D103 -3.06205 0.00078 0.01724 0.00000 0.01606 -3.04599 D104 3.04502 -0.00519 -0.06746 0.00000 -0.06575 2.97927 D105 0.93914 -0.00412 -0.05503 0.00000 -0.05405 0.88510 D106 -1.09757 -0.00255 -0.04172 0.00000 -0.04074 -1.13830 D107 0.92940 0.00057 0.00468 0.00000 0.00548 0.93488 D108 -1.17647 0.00165 0.01711 0.00000 0.01718 -1.15929 D109 3.07000 0.00321 0.03043 0.00000 0.03049 3.10049 D110 -1.17336 -0.00256 -0.02510 0.00000 -0.02518 -1.19854 D111 3.00395 -0.00148 -0.01267 0.00000 -0.01347 2.99048 D112 0.96724 0.00008 0.00065 0.00000 -0.00016 0.96708 D113 -0.94801 0.00040 0.02141 0.00000 0.02263 -0.92538 D114 1.11420 -0.00093 0.00890 0.00000 0.01002 1.12422 D115 -3.07803 -0.00150 0.00520 0.00000 0.00709 -3.07094 D116 3.05543 0.00152 -0.00700 0.00000 -0.00691 3.04852 D117 -1.16555 0.00019 -0.01951 0.00000 -0.01952 -1.18506 D118 0.92541 -0.00038 -0.02321 0.00000 -0.02245 0.90296 D119 1.08945 -0.00001 0.01207 0.00000 0.01131 1.10076 D120 -3.13152 -0.00134 -0.00045 0.00000 -0.00131 -3.13283 D121 -1.04057 -0.00191 -0.00414 0.00000 -0.00423 -1.04481 D122 -3.13695 -0.00041 0.00179 0.00000 0.00137 -3.13558 D123 1.09427 0.00046 0.01251 0.00000 0.01207 1.10634 D124 -1.01792 0.00097 0.02188 0.00000 0.02138 -0.99654 D125 0.99601 -0.00040 -0.00342 0.00000 -0.00333 0.99268 D126 -1.05595 0.00047 0.00730 0.00000 0.00737 -1.04858 D127 3.11504 0.00098 0.01668 0.00000 0.01668 3.13172 D128 -1.02142 -0.00105 -0.00835 0.00000 -0.00828 -1.02970 D129 -3.07338 -0.00018 0.00237 0.00000 0.00242 -3.07096 D130 1.09761 0.00033 0.01174 0.00000 0.01173 1.10934 D131 1.02834 -0.00021 -0.00237 0.00000 -0.00311 1.02523 D132 -1.08268 -0.00041 -0.00626 0.00000 -0.00677 -1.08945 D133 3.14101 -0.00029 -0.00619 0.00000 -0.00666 3.13435 D134 -3.13884 -0.00015 0.00358 0.00000 0.00341 -3.13543 D135 1.03333 -0.00035 -0.00031 0.00000 -0.00025 1.03308 D136 -1.02617 -0.00023 -0.00024 0.00000 -0.00014 -1.02630 D137 -1.08529 -0.00031 -0.00032 0.00000 -0.00067 -1.08596 D138 3.08687 -0.00050 -0.00421 0.00000 -0.00433 3.08255 D139 1.02738 -0.00039 -0.00413 0.00000 -0.00421 1.02317 D140 -1.00377 0.00024 -0.00453 0.00000 -0.00510 -1.00887 D141 1.11429 -0.00057 -0.01218 0.00000 -0.01216 1.10214 D142 3.14090 0.00038 -0.00564 0.00000 -0.00582 3.13508 D143 1.11001 0.00002 -0.00150 0.00000 -0.00195 1.10806 D144 -3.05511 -0.00079 -0.00914 0.00000 -0.00901 -3.06412 D145 -1.02850 0.00016 -0.00261 0.00000 -0.00267 -1.03118 D146 -3.11722 -0.00052 -0.00556 0.00000 -0.00607 -3.12329 D147 -0.99916 -0.00133 -0.01321 0.00000 -0.01313 -1.01229 D148 1.02745 -0.00038 -0.00668 0.00000 -0.00679 1.02065 Item Value Threshold Converged? Maximum Force 0.048421 0.000450 NO RMS Force 0.005245 0.000300 NO Maximum Displacement 0.859223 0.001800 NO RMS Displacement 0.122214 0.001200 NO Predicted change in Energy=-6.905218D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115893 0.046173 -0.049743 2 6 0 -0.008264 0.029663 1.480668 3 6 0 1.423618 -0.049253 1.996223 4 6 0 2.171412 1.188260 1.499475 5 6 0 2.338302 1.340830 -0.048319 6 6 0 0.827286 1.072777 -0.737164 7 6 0 0.162295 2.012424 -1.858761 8 6 0 0.913078 3.315028 -1.979838 9 6 0 2.450929 3.319287 -1.839051 10 6 0 2.768745 2.817328 -0.400455 11 6 0 4.247390 3.068404 -0.023636 12 1 0 4.429370 2.798168 1.016197 13 1 0 4.891678 2.430850 -0.633274 14 6 0 4.672556 4.523956 -0.260578 15 1 0 5.719237 4.641096 0.014656 16 1 0 4.095830 5.187532 0.389265 17 6 0 4.442344 4.934516 -1.722499 18 6 0 2.958153 4.761360 -2.059587 19 1 0 2.390554 5.447148 -1.422807 20 1 0 2.749410 5.049421 -3.091105 21 1 0 5.055256 4.324177 -2.391195 22 1 0 4.740128 5.970133 -1.878001 23 1 0 2.144624 3.475225 0.218655 24 1 0 2.928786 2.694710 -2.598471 25 1 0 0.539703 3.927878 -1.157803 26 1 0 0.589196 3.781872 -2.913789 27 1 0 -0.914262 2.015376 -1.876914 28 35 0 0.702095 0.430748 -2.783786 29 6 0 3.548561 0.345722 -0.281488 30 1 0 3.257116 -0.692806 -0.114226 31 1 0 4.050156 0.400469 -1.220707 32 1 0 4.324455 0.555910 0.449421 33 1 0 1.629519 2.050287 1.897757 34 1 0 3.168301 1.227424 1.929010 35 1 0 1.923940 -0.974373 1.700068 36 1 0 1.404774 -0.050736 3.083549 37 1 0 -0.444103 0.953078 1.868783 38 1 0 -0.612685 -0.791699 1.857482 39 1 0 0.104280 -0.944568 -0.439229 40 1 0 -1.148329 0.268226 -0.318566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534280 0.000000 3 C 2.562259 1.523913 0.000000 4 C 2.989348 2.468540 1.528853 0.000000 5 C 2.774746 3.092465 2.636121 1.564224 0.000000 6 C 1.554365 2.589404 3.014294 2.612004 1.682121 7 C 2.686276 3.887444 4.549983 3.999193 2.909252 8 C 3.933124 4.859794 5.233364 4.267572 3.107972 9 C 4.528076 5.281078 5.206895 3.970536 2.670898 10 C 4.015399 4.361362 3.971236 2.573014 1.577759 11 C 5.307805 5.441274 4.666187 3.188180 2.574827 12 H 5.419329 5.250996 4.254739 2.814914 2.762172 13 H 5.577002 5.851827 5.009252 3.673213 2.837259 14 C 6.559286 6.718682 6.046733 4.525525 3.952983 15 H 7.427396 7.497918 6.661706 5.168542 4.725086 16 H 6.660699 6.681195 6.094830 4.574946 4.251764 17 C 6.889959 7.357022 6.912275 5.438077 4.488256 18 C 5.976807 6.612261 6.476603 5.104207 4.016147 19 H 6.110493 6.598003 6.544857 5.169709 4.330565 20 H 6.518615 7.328291 7.323599 6.026282 4.814686 21 H 7.108059 7.685923 7.180886 5.769562 4.665969 22 H 7.875073 8.313668 7.889351 6.393118 5.526929 23 H 4.115869 4.254351 4.012673 2.621341 2.159728 24 H 4.772927 5.689298 5.559323 4.431271 2.947021 25 H 4.089651 4.738975 5.152355 4.150796 3.340469 26 H 4.759764 5.809241 6.283469 5.357903 4.150780 27 H 2.802448 4.004653 4.972883 4.648173 3.791827 28 Br 2.879582 4.341779 4.857929 4.591191 3.314845 29 C 3.683972 3.981971 3.139960 2.403796 1.584087 30 H 3.453612 3.705180 2.868775 2.705770 2.232541 31 H 4.341963 4.889346 4.177271 3.398482 2.277985 32 H 4.497297 4.484737 3.342705 2.477514 2.192863 33 H 3.294798 2.634240 2.111909 1.093329 2.189273 34 H 4.012075 3.424356 2.162948 1.086197 2.147461 35 H 2.874764 2.188524 1.092646 2.185969 2.930652 36 H 3.484154 2.138309 1.087490 2.152239 3.551975 37 H 2.147310 1.092375 2.123509 2.651908 3.401090 38 H 2.141574 1.087174 2.171866 3.435054 4.109511 39 H 1.087080 2.155875 2.910956 3.546909 3.219738 40 H 1.089724 2.143339 3.474759 3.895178 3.657884 6 7 8 9 10 6 C 0.000000 7 C 1.607211 0.000000 8 C 2.565013 1.508348 0.000000 9 C 2.982813 2.635550 1.544288 0.000000 10 C 2.631747 3.093236 2.487098 1.556447 0.000000 11 C 4.023525 4.601171 3.873653 2.566309 1.546422 12 H 4.361910 5.204874 4.648407 3.512583 2.182876 13 H 4.286541 4.903464 4.292349 2.863646 2.170348 14 C 5.188821 5.404113 4.307091 2.979669 2.560594 15 H 6.101583 6.426447 5.369882 3.983121 3.493402 16 H 5.374331 5.532417 4.387349 3.340873 2.828901 17 C 5.380758 5.184207 3.891617 2.566765 3.005198 18 C 4.460386 3.926042 2.506106 1.544503 2.562783 19 H 4.695640 4.117345 2.653141 2.169032 2.846786 20 H 5.004927 4.175547 2.759556 2.156408 3.496028 21 H 5.584188 5.437716 4.283134 2.845556 3.385524 22 H 6.371494 6.051478 4.658998 3.502704 4.001209 23 H 2.901849 3.222588 2.525023 2.086215 1.098023 24 H 3.242134 2.943834 2.197858 1.093234 2.207242 25 H 2.900214 2.074306 1.091208 2.118317 2.602984 26 H 3.483328 2.103871 1.093209 2.198885 3.463759 27 H 2.284845 1.076715 2.244741 3.609173 4.048160 28 Br 2.148612 1.910171 3.001652 3.506365 3.955637 29 C 2.853346 4.090535 4.318211 3.531697 2.594436 30 H 3.067476 4.465377 5.003775 4.440929 3.555485 31 H 3.327567 4.256874 4.348816 3.385169 2.855877 32 H 3.728984 4.977219 5.015130 4.047648 2.873418 33 H 2.922655 4.033064 4.141087 4.030981 2.677306 34 H 3.551444 4.898929 4.972245 4.369072 2.848482 35 H 3.366537 4.968864 5.741299 5.589149 4.416207 36 H 4.024130 5.497891 6.099838 6.056689 4.714286 37 H 2.902020 3.922310 4.715149 5.265755 4.352845 38 H 3.504565 4.719551 5.823932 6.320624 5.436673 39 H 2.163604 3.280585 4.601281 5.064259 4.610069 40 H 2.173840 2.670611 4.036363 4.957369 4.674194 11 12 13 14 15 11 C 0.000000 12 H 1.089678 0.000000 13 H 1.092355 1.751972 0.000000 14 C 1.534777 2.160471 2.137290 0.000000 15 H 2.154336 2.462361 2.447418 1.088585 0.000000 16 H 2.164292 2.492659 3.046022 1.093271 1.753389 17 C 2.531110 3.473414 2.767065 1.535829 2.175836 18 C 2.945052 3.934343 3.347262 2.496392 3.455508 19 H 3.326251 4.137947 3.997128 2.722240 3.714317 20 H 3.946864 4.975976 4.181765 3.462151 4.316521 21 H 2.799098 3.785599 2.588770 2.173914 2.515836 22 H 3.478720 4.305150 3.754841 2.170726 2.511403 23 H 2.155419 2.512876 3.059870 2.778478 3.765466 24 H 2.916871 3.915135 2.790083 3.442763 4.289927 25 H 3.971394 4.596959 4.632052 4.270924 5.358257 26 H 4.716397 5.582061 5.053450 4.925855 5.969203 27 H 5.584457 6.126767 5.952159 6.333881 7.380770 28 Br 5.210064 5.825558 5.116415 6.235822 7.122501 29 C 2.822737 2.911066 2.505090 4.326828 4.821802 30 H 3.890443 3.852134 3.563486 5.407355 5.876152 31 H 2.930828 3.300986 2.275013 4.279296 4.721745 32 H 2.557801 2.315160 2.238162 4.046067 4.338569 33 H 3.403169 3.029132 4.146399 4.476328 5.194627 34 H 2.892484 2.211506 3.314146 4.233698 4.671743 35 H 4.971279 4.580058 5.084043 6.452181 6.984153 36 H 5.240620 4.640946 5.668469 6.541360 7.074319 37 H 5.483243 5.280341 6.075743 6.592840 7.417952 38 H 6.485315 6.246377 6.847386 7.789488 8.544267 39 H 5.782907 5.901928 5.860911 7.127820 7.933057 40 H 6.086194 6.268407 6.423213 7.210915 8.148404 16 17 18 19 20 16 H 0.000000 17 C 2.154910 0.000000 18 C 2.733644 1.531808 0.000000 19 H 2.501794 2.135989 1.094514 0.000000 20 H 3.734287 2.179980 1.091138 1.752194 0.000000 21 H 3.065426 1.093311 2.167703 3.049504 2.516501 22 H 2.483562 1.088742 2.160912 2.449737 2.506449 23 H 2.601597 3.343221 2.739773 2.577472 3.714615 24 H 4.062354 2.841639 2.135954 3.041019 2.412370 25 H 4.077523 4.069743 2.712343 2.409161 3.142979 26 H 5.018220 4.194581 2.702039 2.870725 2.510906 27 H 6.348163 6.102332 4.750726 4.785926 4.909398 28 Br 6.649261 5.949765 4.936442 5.465110 5.061431 29 C 4.918591 4.892074 4.796674 5.354264 5.536910 30 H 5.961150 5.971437 5.798426 6.337378 6.487892 31 H 5.050749 4.578557 4.573135 5.316399 5.177170 32 H 4.637651 4.889102 5.084065 5.582958 5.933610 33 H 4.266209 5.416365 4.977525 4.810819 5.927706 34 H 4.348974 5.357166 5.333083 5.444781 6.323344 35 H 6.663661 7.278138 6.935649 7.155837 7.740984 36 H 6.476141 7.561591 7.212565 7.176750 8.120714 37 H 6.382050 7.254413 6.442860 6.250321 7.181855 38 H 7.750933 8.435586 7.676638 7.661785 8.361272 39 H 7.363527 7.418167 6.582383 6.859192 7.068031 40 H 7.225081 7.416260 6.331082 6.369009 6.763074 21 22 23 24 25 21 H 0.000000 22 H 1.752667 0.000000 23 H 4.000477 4.166194 0.000000 24 H 2.687006 3.811618 3.026600 0.000000 25 H 4.697715 4.725787 2.162245 3.050237 0.000000 26 H 4.529116 4.805370 3.510782 2.599043 1.762740 27 H 6.421075 6.900162 3.984891 3.968773 2.507748 28 Br 5.853454 6.914545 4.512691 3.180883 3.860066 29 C 4.748590 5.966798 3.466262 3.357123 4.759516 30 H 5.795517 7.050176 4.326769 4.213614 5.461146 31 H 4.216130 5.650597 3.893191 2.901594 4.976932 32 H 4.775249 5.907917 3.650660 3.976431 5.317677 33 H 5.941495 6.268766 2.261673 4.724345 3.748266 34 H 5.640448 6.281501 3.004303 4.765331 4.871386 35 H 7.390413 8.304195 4.694913 5.740150 5.840856 36 H 7.901817 8.484835 4.602977 6.491951 5.879352 37 H 7.730114 8.129297 3.973116 5.862253 4.356321 38 H 8.737791 9.398340 5.338084 6.674772 5.717897 39 H 7.488792 8.448328 4.912269 5.087682 4.944358 40 H 7.696168 8.343710 4.627849 5.263901 4.116652 26 27 28 29 30 26 H 0.000000 27 H 2.540866 0.000000 28 Br 3.355544 2.438457 0.000000 29 C 5.243469 5.024930 3.790922 0.000000 30 H 5.914228 5.276526 3.862260 1.091539 0.000000 31 H 5.126271 5.261557 3.695083 1.066175 1.745985 32 H 5.972450 5.914899 4.857034 1.086470 1.736721 33 H 5.218393 4.551943 5.039828 3.367101 3.771168 34 H 6.052246 5.636777 5.378411 2.410041 2.805349 35 H 6.759517 5.457911 4.855122 2.882465 2.268987 36 H 7.163944 5.852601 5.928844 4.009547 3.750891 37 H 5.651793 3.921706 4.820062 4.575358 4.510020 38 H 6.717670 4.681489 4.976383 4.815068 4.344280 39 H 5.357034 3.444653 2.783132 3.681413 3.179526 40 H 4.701051 2.352822 3.086712 4.697675 4.513677 31 32 33 34 35 31 H 0.000000 32 H 1.699626 0.000000 33 H 4.278575 3.404926 0.000000 34 H 3.373758 1.994193 1.745260 0.000000 35 H 3.865477 3.109398 3.045379 2.539441 0.000000 36 H 5.072302 3.978842 2.422996 2.465093 1.742601 37 H 5.481668 4.991139 2.346191 3.623307 3.057966 38 H 5.713020 5.307922 3.620219 4.286937 2.548060 39 H 4.241435 4.566291 4.093534 4.440083 2.808673 40 H 5.277840 5.533889 3.975458 4.960338 3.880434 36 37 38 39 40 36 H 0.000000 37 H 2.429330 0.000000 38 H 2.474349 1.752939 0.000000 39 H 3.860076 3.037878 2.410869 0.000000 40 H 4.265496 2.397802 2.479020 1.747701 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 2.648609 0.586576 0.620141 2 6 0 2.670322 2.061232 1.043144 3 6 0 1.830772 2.969417 0.152826 4 6 0 0.379882 2.493718 0.230415 5 6 0 0.076185 1.056697 -0.307670 6 6 0 1.222018 0.024834 0.364534 7 6 0 0.879405 -1.389103 1.047560 8 6 0 -0.603615 -1.521874 1.288680 9 6 0 -1.594282 -0.951196 0.250542 10 6 0 -1.343851 0.583839 0.191557 11 6 0 -2.471887 1.315706 -0.572203 12 1 0 -2.330446 2.395059 -0.523328 13 1 0 -2.434852 1.039615 -1.628443 14 6 0 -3.866644 0.953553 -0.043963 15 1 0 -4.618601 1.490456 -0.619562 16 1 0 -3.965109 1.282125 0.994105 17 6 0 -4.105389 -0.562093 -0.111706 18 6 0 -3.031013 -1.272073 0.717800 19 1 0 -3.152956 -0.957169 1.758919 20 1 0 -3.168280 -2.354423 0.701739 21 1 0 -4.071809 -0.907614 -1.148439 22 1 0 -5.094025 -0.808794 0.271825 23 1 0 -1.408922 0.870964 1.249374 24 1 0 -1.467184 -1.418135 -0.729752 25 1 0 -0.786145 -0.964063 2.208606 26 1 0 -0.797429 -2.577200 1.498033 27 1 0 1.572535 -1.713957 1.804762 28 35 0 1.686197 -1.823072 -0.628600 29 6 0 0.038602 1.360562 -1.861886 30 1 0 1.025958 1.620666 -2.247801 31 1 0 -0.375823 0.609576 -2.495131 32 1 0 -0.585563 2.232589 -2.036257 33 1 0 0.094933 2.559867 1.283884 34 1 0 -0.272595 3.175645 -0.307239 35 1 0 2.195874 2.998851 -0.876597 36 1 0 1.900049 3.988097 0.527162 37 1 0 2.269543 2.137092 2.056508 38 1 0 3.705646 2.390474 1.083780 39 1 0 3.240039 0.459921 -0.283137 40 1 0 3.133581 -0.000905 1.399350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5472904 0.3505081 0.2532900 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 1632.0085791339 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= 7.24D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556292/Gau-18864.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998088 -0.001715 0.001270 -0.061775 Ang= -7.09 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) = -3157.45239408 A.U. after 14 cycles NFock= 14 Conv=0.86D-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 0.008468321 0.010208582 -0.000264478 2 6 0.002630033 0.002759016 0.002989438 3 6 -0.000567182 0.001803958 -0.009050141 4 6 -0.015705506 0.008599494 0.007397431 5 6 -0.005634724 0.000848073 -0.013417252 6 6 -0.002052524 -0.003349474 0.003605925 7 6 0.040636600 -0.001895782 0.077390945 8 6 -0.001970643 0.001118967 -0.027708779 9 6 -0.006351450 -0.007245153 0.007647786 10 6 0.004245209 0.000596477 0.000284229 11 6 -0.001128303 0.006878556 -0.004454021 12 1 0.000150586 -0.000349859 0.003784762 13 1 0.001415725 -0.000922730 -0.001351337 14 6 -0.001504415 -0.001926189 -0.004240239 15 1 0.004444768 0.000684878 0.001165225 16 1 -0.001084752 0.002552398 0.002813382 17 6 -0.004421143 -0.004246848 0.005463908 18 6 0.000918694 -0.001002310 0.000752034 19 1 -0.003480619 0.001728921 0.001521039 20 1 -0.000374653 0.001145580 -0.003705327 21 1 0.002436158 -0.002190551 -0.001637990 22 1 0.000677574 0.004122178 -0.001059598 23 1 0.001966006 0.000199826 0.006408853 24 1 -0.000980936 -0.005675616 -0.001776661 25 1 -0.007876530 0.003002466 0.001240415 26 1 0.001971128 0.006044176 -0.001641920 27 1 -0.007462545 0.003937311 0.002919730 28 35 0.023734049 -0.019799929 -0.033446046 29 6 -0.022416463 -0.010276811 -0.004534128 30 1 -0.002994115 -0.001624887 -0.001712549 31 1 0.000471300 0.002578327 -0.023009548 32 1 -0.002215849 0.002749088 0.003159155 33 1 -0.000796089 0.004758436 0.000783345 34 1 0.002001002 0.001984746 0.001957657 35 1 -0.000403871 -0.002895300 -0.002273558 36 1 0.001432652 0.001313293 0.005195547 37 1 -0.003798098 0.001696191 0.002333850 38 1 -0.003921809 -0.003884192 0.000213190 39 1 0.002863945 -0.004535453 0.001280229 40 1 -0.003321531 0.000510144 -0.005024506 ------------------------------------------------------------------- Cartesian Forces: Max 0.077390945 RMS 0.010616177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044022024 RMS 0.007132682 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 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00411 0.00469 0.00494 0.00553 Eigenvalues --- 0.00614 0.00620 0.00887 0.01390 0.01671 Eigenvalues --- 0.01762 0.02140 0.02493 0.02705 0.02936 Eigenvalues --- 0.03143 0.03471 0.03564 0.03629 0.04026 Eigenvalues --- 0.04189 0.04227 0.04275 0.04608 0.04657 Eigenvalues --- 0.04686 0.04721 0.04807 0.04853 0.04884 Eigenvalues --- 0.04992 0.05133 0.05281 0.05417 0.05559 Eigenvalues --- 0.05580 0.05722 0.05868 0.06491 0.06747 Eigenvalues --- 0.07118 0.07600 0.07727 0.07872 0.08050 Eigenvalues --- 0.08262 0.08351 0.08388 0.08519 0.08551 Eigenvalues --- 0.08611 0.08984 0.09372 0.10094 0.10135 Eigenvalues --- 0.10404 0.11341 0.11953 0.12139 0.12476 Eigenvalues --- 0.12873 0.14196 0.14912 0.14978 0.15906 Eigenvalues --- 0.16000 0.16031 0.16501 0.16925 0.17337 Eigenvalues --- 0.18870 0.19173 0.19779 0.20541 0.23256 Eigenvalues --- 0.25403 0.26196 0.26946 0.27097 0.27281 Eigenvalues --- 0.27851 0.27973 0.28141 0.28667 0.28716 Eigenvalues --- 0.28797 0.28866 0.28951 0.29832 0.30387 Eigenvalues --- 0.31866 0.31882 0.31896 0.31910 0.31927 Eigenvalues --- 0.31958 0.31961 0.31971 0.31982 0.32000 Eigenvalues --- 0.32009 0.32070 0.32079 0.32087 0.32103 Eigenvalues --- 0.32105 0.32128 0.32132 0.32143 0.32172 Eigenvalues --- 0.32208 0.32284 0.32311 0.33247 RFO step: Lambda=-3.91063335D-02 EMin= 2.31291010D-03 Quartic linear search produced a step of -0.60361. Iteration 1 RMS(Cart)= 0.10629517 RMS(Int)= 0.00639925 Iteration 2 RMS(Cart)= 0.01003715 RMS(Int)= 0.00151533 Iteration 3 RMS(Cart)= 0.00008172 RMS(Int)= 0.00151449 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00151449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89937 0.00132 -0.00380 0.00564 0.00311 2.90248 R2 2.93732 -0.00970 -0.02393 0.00220 -0.02215 2.91518 R3 2.05428 0.00426 0.02081 -0.01147 0.00934 2.06362 R4 2.05928 0.00449 0.01882 -0.00856 0.01026 2.06954 R5 2.87978 -0.00250 0.00611 -0.00473 0.00218 2.88196 R6 2.06429 0.00378 0.01808 -0.00904 0.00903 2.07332 R7 2.05446 0.00519 0.02245 -0.01074 0.01170 2.06617 R8 2.88911 0.00214 0.00540 -0.00095 0.00506 2.89417 R9 2.06480 0.00288 0.01695 -0.00980 0.00715 2.07195 R10 2.05506 0.00517 0.02251 -0.01083 0.01168 2.06674 R11 2.95595 0.00798 -0.01096 0.02102 0.00895 2.96491 R12 2.06609 0.00443 0.01656 -0.00675 0.00980 2.07590 R13 2.05261 0.00268 0.02158 -0.01309 0.00849 2.06111 R14 3.17875 -0.04402 -0.11376 -0.04703 -0.16185 3.01690 R15 2.98153 0.00195 -0.01214 0.01418 0.00261 2.98414 R16 2.99349 -0.01277 -0.02980 -0.01731 -0.04711 2.94638 R17 3.03719 -0.04222 0.10980 -0.27323 -0.16735 2.86984 R18 4.06029 0.00978 -0.18058 0.15484 -0.01580 4.04449 R19 2.85036 -0.00460 0.00188 -0.01432 -0.01300 2.83736 R20 2.03470 0.00742 0.02847 -0.01280 0.01567 2.05037 R21 3.60970 0.02866 -0.01578 0.11267 0.08924 3.69894 R22 2.91828 -0.01037 -0.00448 -0.01805 -0.02144 2.89684 R23 2.06208 0.00532 0.01799 -0.00649 0.01150 2.07359 R24 2.06587 0.00340 0.01648 -0.00849 0.00800 2.07386 R25 2.94126 -0.00150 -0.00778 -0.00299 -0.01281 2.92845 R26 2.91869 -0.00002 -0.00010 -0.00180 -0.00215 2.91653 R27 2.06591 0.00405 0.01723 -0.00739 0.00984 2.07575 R28 2.92231 0.00217 -0.00094 0.00305 0.00184 2.92416 R29 2.07496 0.00262 0.01341 -0.00663 0.00678 2.08174 R30 2.05919 0.00372 0.01888 -0.00988 0.00900 2.06819 R31 2.06425 0.00213 0.01648 -0.01042 0.00606 2.07031 R32 2.90031 -0.00019 -0.00088 0.00212 0.00151 2.90181 R33 2.05713 0.00464 0.02155 -0.01082 0.01073 2.06786 R34 2.06598 0.00379 0.01734 -0.00851 0.00883 2.07481 R35 2.90230 -0.00098 -0.00319 -0.00014 -0.00267 2.89963 R36 2.89470 -0.00040 -0.00019 0.00085 0.00093 2.89563 R37 2.06606 0.00359 0.01737 -0.00888 0.00849 2.07455 R38 2.05742 0.00426 0.02131 -0.01122 0.01009 2.06751 R39 2.06833 0.00377 0.01629 -0.00762 0.00867 2.07700 R40 2.06195 0.00388 0.01933 -0.01005 0.00928 2.07123 R41 2.06271 0.00208 0.01611 -0.01012 0.00599 2.06870 R42 2.01478 0.02062 0.03559 0.01180 0.04739 2.06217 R43 2.05313 0.00107 0.02006 -0.01584 0.00422 2.05736 A1 1.98852 -0.00238 -0.01557 0.00133 -0.01489 1.97363 A2 1.91067 0.00125 0.00518 -0.01206 -0.00609 1.90458 A3 1.89096 0.00095 0.01052 0.00706 0.01738 1.90834 A4 1.89714 0.00065 -0.00562 0.01462 0.00875 1.90589 A5 1.90838 -0.00022 0.00431 -0.01025 -0.00536 1.90302 A6 1.86420 -0.00013 0.00207 -0.00099 0.00107 1.86527 A7 1.98660 -0.01034 -0.02514 -0.01557 -0.03952 1.94708 A8 1.89369 0.00359 0.00632 0.00982 0.01627 1.90996 A9 1.89110 0.00157 0.01181 -0.01014 0.00115 1.89225 A10 1.87388 0.00301 0.01511 0.00814 0.02254 1.89642 A11 1.94550 0.00485 -0.00770 0.01385 0.00586 1.95137 A12 1.86888 -0.00230 0.00109 -0.00536 -0.00416 1.86471 A13 1.88362 0.00415 0.01721 0.00341 0.02053 1.90414 A14 1.96318 -0.00402 -0.01603 -0.00943 -0.02573 1.93746 A15 1.89869 0.00135 0.00378 0.00997 0.01419 1.91288 A16 1.95336 -0.00020 -0.00840 0.00244 -0.00565 1.94771 A17 1.91181 -0.00257 0.00064 -0.00709 -0.00681 1.90500 A18 1.85228 0.00119 0.00274 0.00079 0.00357 1.85585 A19 2.04052 -0.00479 -0.01360 0.00233 -0.01347 2.02705 A20 1.85189 0.00497 0.00644 0.01183 0.01903 1.87092 A21 1.92794 -0.00049 -0.01482 0.00993 -0.00446 1.92349 A22 1.91393 -0.00079 -0.00301 -0.00564 -0.00817 1.90575 A23 1.86488 0.00280 0.02496 -0.01390 0.01210 1.87698 A24 1.85709 -0.00159 0.00051 -0.00519 -0.00492 1.85217 A25 1.86902 -0.00156 0.01216 -0.00323 0.01126 1.88028 A26 1.91902 -0.00936 -0.00058 -0.02693 -0.02849 1.89053 A27 1.73746 0.01972 0.06981 0.06626 0.13606 1.87352 A28 1.87842 0.01216 0.03234 0.02219 0.05441 1.93283 A29 2.12458 -0.02590 -0.12137 -0.08109 -0.20112 1.92347 A30 1.92472 0.00462 0.01259 0.02382 0.03546 1.96018 A31 2.05919 0.01387 0.03054 0.01004 0.03990 2.09909 A32 2.03052 -0.00770 0.00383 -0.00830 0.00018 2.03070 A33 1.76048 0.01161 0.02619 0.03971 0.06597 1.82645 A34 2.17036 -0.00637 -0.02277 -0.01184 -0.03434 2.13602 A35 2.08292 -0.02741 -0.11720 -0.03115 -0.14602 1.93690 A36 1.93368 0.02171 0.00747 0.08299 0.09453 2.02820 A37 2.01204 -0.01116 -0.01850 -0.02831 -0.04831 1.96373 A38 2.08743 -0.00825 0.01215 -0.03387 -0.02244 2.06500 A39 2.13595 -0.01951 -0.03312 -0.05042 -0.07920 2.05675 A40 1.85111 0.01618 0.07042 -0.01226 0.05921 1.91032 A41 2.08374 -0.01912 -0.04727 -0.03204 -0.07904 2.00469 A42 1.82785 0.00103 0.02357 -0.02353 -0.00240 1.82545 A43 1.86492 0.01140 0.00459 0.04163 0.04984 1.91476 A44 1.84472 0.00739 0.03184 0.01130 0.04420 1.88892 A45 1.95168 0.00398 -0.00841 0.01093 0.00197 1.95365 A46 1.87798 -0.00436 0.00047 -0.01142 -0.01126 1.86671 A47 1.86159 0.00247 0.03794 -0.01685 0.02234 1.88393 A48 1.89293 -0.00252 -0.00955 0.01170 0.00139 1.89432 A49 1.95021 -0.00169 -0.01982 -0.00814 -0.02804 1.92217 A50 1.94554 0.00064 0.00410 0.00332 0.00799 1.95353 A51 1.94825 -0.00230 -0.02096 0.00178 -0.02131 1.92694 A52 1.86574 0.00327 0.00747 0.00858 0.01714 1.88288 A53 2.04023 -0.01112 -0.01243 -0.02019 -0.03500 2.00523 A54 1.93737 0.01152 0.00832 0.02608 0.03551 1.97288 A55 1.85438 -0.00121 0.00651 -0.01500 -0.00711 1.84727 A56 1.94776 -0.00154 -0.00910 0.00000 -0.00838 1.93939 A57 1.78426 0.00642 0.01747 0.01723 0.03516 1.81942 A58 1.88475 -0.00448 -0.00937 -0.01034 -0.02024 1.86451 A59 1.93045 -0.00107 0.00110 -0.00396 -0.00289 1.92755 A60 1.91050 0.00038 0.00399 -0.00096 0.00323 1.91374 A61 1.96193 0.00135 0.00504 -0.00484 -0.00015 1.96179 A62 1.86432 0.00047 0.00367 -0.00209 0.00158 1.86590 A63 1.91373 0.00025 -0.01063 0.00880 -0.00128 1.91245 A64 1.87965 -0.00142 -0.00335 0.00335 -0.00031 1.87935 A65 1.90644 0.00133 0.00649 -0.00325 0.00342 1.90986 A66 1.91530 0.00076 0.00192 0.00097 0.00324 1.91854 A67 1.93794 -0.00318 -0.01057 0.00188 -0.00941 1.92853 A68 1.86671 -0.00084 0.00125 -0.00358 -0.00245 1.86426 A69 1.93481 0.00023 -0.00758 0.00634 -0.00114 1.93367 A70 1.90125 0.00180 0.00896 -0.00257 0.00668 1.90793 A71 1.90126 0.00278 0.00322 0.00826 0.01189 1.91315 A72 1.92723 -0.00136 -0.00195 -0.00783 -0.01018 1.91704 A73 1.92755 -0.00034 -0.00291 0.00661 0.00385 1.93140 A74 1.92354 -0.00063 -0.00246 -0.00087 -0.00327 1.92028 A75 1.91889 -0.00104 0.00154 -0.00393 -0.00274 1.91614 A76 1.86536 0.00050 0.00249 -0.00251 0.00005 1.86540 A77 1.97395 -0.00063 -0.00124 -0.00485 -0.00636 1.96758 A78 1.90883 -0.00071 0.00086 -0.00579 -0.00509 1.90374 A79 1.89510 0.00042 0.00989 -0.00403 0.00627 1.90137 A80 1.87927 0.00087 0.00573 0.00504 0.01082 1.89009 A81 1.94287 0.00032 -0.01669 0.01225 -0.00436 1.93851 A82 1.86020 -0.00027 0.00165 -0.00273 -0.00109 1.85911 A83 1.95103 -0.00025 0.00206 -0.00707 -0.00517 1.94586 A84 2.04525 -0.01022 -0.03999 -0.02211 -0.06245 1.98280 A85 1.90187 -0.00269 0.02516 -0.01407 0.01115 1.91302 A86 1.88542 0.00340 -0.01150 0.00803 -0.00396 1.88146 A87 1.84591 0.00319 0.00073 0.01824 0.01923 1.86514 A88 1.82009 0.00835 0.02751 0.02294 0.05031 1.87040 D1 -0.85261 0.00041 -0.01180 -0.00863 -0.01965 -0.87226 D2 1.23233 0.00017 -0.00445 -0.00138 -0.00541 1.22692 D3 -3.02749 0.00021 0.00684 -0.00790 -0.00096 -3.02845 D4 1.27556 0.00053 -0.02586 0.00226 -0.02299 1.25257 D5 -2.92268 0.00029 -0.01852 0.00952 -0.00875 -2.93144 D6 -0.89931 0.00033 -0.00723 0.00300 -0.00431 -0.90362 D7 -2.98075 0.00159 -0.01443 -0.00154 -0.01536 -2.99611 D8 -0.89581 0.00134 -0.00709 0.00572 -0.00112 -0.89693 D9 1.12756 0.00138 0.00420 -0.00080 0.00332 1.13088 D10 0.61314 0.00820 0.03824 0.01335 0.05015 0.66329 D11 -2.30929 0.01004 -0.03809 0.06207 0.02547 -2.28382 D12 2.91418 -0.00833 -0.07501 0.01383 -0.06019 2.85399 D13 -1.52248 0.00773 0.04594 0.01717 0.06168 -1.46080 D14 1.83827 0.00957 -0.03040 0.06589 0.03700 1.87527 D15 0.77856 -0.00880 -0.06731 0.01765 -0.04866 0.72990 D16 2.73164 0.00765 0.04426 0.01583 0.05850 2.79014 D17 -0.19079 0.00948 -0.03208 0.06456 0.03382 -0.15697 D18 -1.25051 -0.00888 -0.06899 0.01631 -0.05184 -1.30235 D19 1.06357 0.00064 -0.00106 0.00335 0.00273 1.06629 D20 -1.09976 0.00061 0.00826 0.00411 0.01265 -1.08711 D21 3.13651 0.00067 0.01200 0.00236 0.01470 -3.13197 D22 -1.03258 0.00043 -0.00350 -0.00500 -0.00824 -1.04082 D23 3.08728 0.00040 0.00581 -0.00423 0.00168 3.08896 D24 1.04037 0.00046 0.00955 -0.00598 0.00373 1.04410 D25 -3.07422 -0.00128 -0.00956 -0.01105 -0.02037 -3.09459 D26 1.04563 -0.00131 -0.00025 -0.01028 -0.01045 1.03519 D27 -1.00127 -0.00125 0.00349 -0.01203 -0.00840 -1.00967 D28 -1.10790 0.00222 0.03168 0.00377 0.03591 -1.07199 D29 1.03248 0.00191 0.02377 0.00728 0.03107 1.06355 D30 3.03835 0.00250 0.02051 0.01253 0.03346 3.07182 D31 1.06135 -0.00006 0.01778 -0.00415 0.01395 1.07530 D32 -3.08146 -0.00038 0.00987 -0.00064 0.00912 -3.07234 D33 -1.07558 0.00021 0.00662 0.00461 0.01151 -1.06407 D34 3.11073 -0.00036 0.01649 -0.00620 0.01066 3.12139 D35 -1.03207 -0.00067 0.00858 -0.00269 0.00583 -1.02625 D36 0.97380 -0.00008 0.00532 0.00256 0.00822 0.98202 D37 0.84095 -0.00624 -0.03240 -0.01233 -0.04408 0.79687 D38 2.87694 0.00239 0.01337 -0.00196 0.01152 2.88846 D39 -1.38545 0.01374 0.06503 0.04715 0.11112 -1.27433 D40 -1.26702 -0.00878 -0.02896 -0.02523 -0.05321 -1.32023 D41 0.76897 -0.00014 0.01681 -0.01486 0.00239 0.77136 D42 2.78976 0.01120 0.06847 0.03426 0.10199 2.89176 D43 3.01023 -0.00801 -0.04165 -0.00888 -0.04975 2.96048 D44 -1.23696 0.00062 0.00412 0.00148 0.00585 -1.23111 D45 0.78383 0.01197 0.05578 0.05060 0.10546 0.88929 D46 -0.58308 -0.00341 -0.01613 0.00320 -0.01352 -0.59660 D47 2.32027 -0.00528 0.06861 -0.04895 0.01819 2.33845 D48 -2.72862 -0.00779 0.02848 -0.03627 -0.00604 -2.73467 D49 -2.64570 0.00205 -0.04059 0.02490 -0.01549 -2.66119 D50 0.25765 0.00019 0.04415 -0.02726 0.01621 0.27386 D51 1.49194 -0.00233 0.00401 -0.01457 -0.00802 1.48393 D52 1.39283 0.00583 0.01025 0.03943 0.04949 1.44231 D53 -1.98701 0.00396 0.09499 -0.01272 0.08120 -1.90582 D54 -0.75272 0.00145 0.05485 -0.00004 0.05696 -0.69575 D55 -2.73477 0.00541 -0.02880 0.03289 0.00351 -2.73126 D56 1.28718 0.00660 -0.01246 0.02597 0.01376 1.30094 D57 -0.75762 0.00661 -0.00951 0.03334 0.02360 -0.73402 D58 -0.70468 0.00539 0.00486 0.02715 0.03176 -0.67292 D59 -2.96591 0.00659 0.02120 0.02023 0.04202 -2.92390 D60 1.27247 0.00659 0.02415 0.02760 0.05185 1.32433 D61 1.64949 -0.01543 -0.11976 -0.04368 -0.16368 1.48581 D62 -0.61175 -0.01423 -0.10342 -0.05060 -0.15342 -0.76517 D63 -2.65655 -0.01423 -0.10047 -0.04324 -0.14359 -2.80013 D64 1.19688 0.00140 -0.01270 0.00019 -0.01644 1.18043 D65 -2.89690 -0.00278 -0.05827 -0.01386 -0.07578 -2.97268 D66 -0.83703 -0.00070 -0.03107 -0.00933 -0.04402 -0.88105 D67 -0.84554 0.00108 -0.01254 -0.00648 -0.01715 -0.86269 D68 1.34387 -0.00310 -0.05811 -0.02053 -0.07648 1.26739 D69 -2.87944 -0.00102 -0.03090 -0.01600 -0.04473 -2.92417 D70 -3.06987 0.00220 0.03079 0.01096 0.04323 -3.02663 D71 -0.88046 -0.00198 -0.01478 -0.00308 -0.01610 -0.89655 D72 1.17942 0.00009 0.01243 0.00145 0.01566 1.19507 D73 2.68074 -0.00375 0.01690 -0.03104 -0.01299 2.66775 D74 0.24098 -0.00345 0.01008 -0.04259 -0.03281 0.20817 D75 -0.22615 -0.00459 -0.06803 0.01805 -0.04873 -0.27488 D76 -2.66591 -0.00429 -0.07485 0.00650 -0.06855 -2.73446 D77 0.65046 0.00149 0.02603 -0.00958 0.01591 0.66637 D78 -1.40858 0.00254 -0.00337 0.01321 0.00710 -1.40148 D79 2.88541 0.00218 -0.01701 0.01906 -0.00061 2.88481 D80 3.05594 0.00064 0.01933 0.00812 0.02925 3.08520 D81 0.99691 0.00169 -0.01006 0.03091 0.02045 1.01735 D82 -0.99229 0.00133 -0.02370 0.03676 0.01274 -0.97955 D83 -0.82777 -0.01077 0.13086 -0.14564 -0.00648 -0.83424 D84 -2.88680 -0.00972 0.10146 -0.12284 -0.01528 -2.90209 D85 1.40719 -0.01008 0.08782 -0.11700 -0.02299 1.38420 D86 -1.08225 0.00384 -0.00245 0.03517 0.03617 -1.04608 D87 3.10344 0.00306 -0.02388 0.03437 0.01298 3.11642 D88 1.05127 0.00161 -0.01612 0.02132 0.00751 1.05878 D89 0.96806 -0.00070 0.02204 -0.00611 0.01771 0.98577 D90 -1.12944 -0.00148 0.00061 -0.00692 -0.00548 -1.13492 D91 3.10158 -0.00293 0.00837 -0.01997 -0.01095 3.09062 D92 3.00657 0.00051 0.03718 -0.00744 0.03206 3.03863 D93 0.90907 -0.00028 0.01575 -0.00825 0.00887 0.91794 D94 -1.14310 -0.00173 0.02351 -0.02130 0.00339 -1.13970 D95 1.10514 -0.00404 -0.00938 -0.03537 -0.04382 1.06133 D96 -2.92174 0.00091 -0.01725 -0.01614 -0.03263 -2.95436 D97 -0.91123 -0.00147 -0.02272 -0.01880 -0.04081 -0.95204 D98 -3.11475 -0.00523 0.00554 -0.02965 -0.02356 -3.13831 D99 -0.85844 -0.00028 -0.00233 -0.01042 -0.01237 -0.87081 D100 1.15206 -0.00265 -0.00781 -0.01308 -0.02055 1.13151 D101 -1.02961 -0.00219 0.00365 -0.01530 -0.01092 -1.04054 D102 1.22669 0.00276 -0.00422 0.00393 0.00026 1.22696 D103 -3.04599 0.00038 -0.00970 0.00127 -0.00791 -3.05390 D104 2.97927 0.00046 0.03969 -0.01324 0.02678 3.00605 D105 0.88510 0.00026 0.03262 -0.01244 0.02075 0.90585 D106 -1.13830 0.00074 0.02459 -0.00380 0.02137 -1.11693 D107 0.93488 -0.00138 -0.00331 -0.00177 -0.00626 0.92862 D108 -1.15929 -0.00158 -0.01037 -0.00097 -0.01229 -1.17158 D109 3.10049 -0.00110 -0.01840 0.00767 -0.01167 3.08883 D110 -1.19854 -0.00108 0.01520 -0.01162 0.00386 -1.19468 D111 2.99048 -0.00127 0.00813 -0.01082 -0.00217 2.98831 D112 0.96708 -0.00080 0.00010 -0.00217 -0.00155 0.96553 D113 -0.92538 -0.00351 -0.01366 0.00539 -0.00970 -0.93508 D114 1.12422 -0.00334 -0.00605 -0.00010 -0.00753 1.11669 D115 -3.07094 -0.00401 -0.00428 0.00035 -0.00582 -3.07676 D116 3.04852 0.00310 0.00417 0.01036 0.01519 3.06372 D117 -1.18506 0.00327 0.01178 0.00486 0.01737 -1.16770 D118 0.90296 0.00261 0.01355 0.00532 0.01907 0.92203 D119 1.10076 -0.00127 -0.00682 -0.00440 -0.01110 1.08966 D120 -3.13283 -0.00109 0.00079 -0.00989 -0.00892 3.14143 D121 -1.04481 -0.00176 0.00255 -0.00943 -0.00722 -1.05202 D122 -3.13558 -0.00018 -0.00083 -0.00253 -0.00323 -3.13881 D123 1.10634 -0.00038 -0.00729 0.00312 -0.00413 1.10221 D124 -0.99654 -0.00109 -0.01291 0.00448 -0.00854 -1.00508 D125 0.99268 0.00007 0.00201 -0.00046 0.00153 0.99420 D126 -1.04858 -0.00013 -0.00445 0.00519 0.00063 -1.04796 D127 3.13172 -0.00083 -0.01007 0.00655 -0.00378 3.12793 D128 -1.02970 0.00016 0.00500 -0.00447 0.00050 -1.02920 D129 -3.07096 -0.00004 -0.00146 0.00118 -0.00040 -3.07136 D130 1.10934 -0.00074 -0.00708 0.00254 -0.00481 1.10453 D131 1.02523 -0.00017 0.00188 -0.00653 -0.00433 1.02090 D132 -1.08945 -0.00032 0.00409 -0.00586 -0.00148 -1.09093 D133 3.13435 0.00011 0.00402 -0.00200 0.00240 3.13675 D134 -3.13543 -0.00050 -0.00206 -0.00502 -0.00716 3.14060 D135 1.03308 -0.00065 0.00015 -0.00436 -0.00431 1.02877 D136 -1.02630 -0.00022 0.00008 -0.00049 -0.00043 -1.02673 D137 -1.08596 -0.00029 0.00040 -0.00724 -0.00675 -1.09271 D138 3.08255 -0.00045 0.00261 -0.00657 -0.00390 3.07865 D139 1.02317 -0.00001 0.00254 -0.00271 -0.00002 1.02315 D140 -1.00887 0.00059 0.00308 0.00965 0.01336 -0.99550 D141 1.10214 -0.00010 0.00734 0.00281 0.01038 1.11251 D142 3.13508 0.00027 0.00351 0.00925 0.01307 -3.13503 D143 1.10806 0.00029 0.00118 0.00472 0.00630 1.11437 D144 -3.06412 -0.00040 0.00544 -0.00213 0.00332 -3.06080 D145 -1.03118 -0.00003 0.00161 0.00432 0.00602 -1.02516 D146 -3.12329 -0.00010 0.00367 -0.00126 0.00276 -3.12053 D147 -1.01229 -0.00079 0.00793 -0.00810 -0.00022 -1.01252 D148 1.02065 -0.00042 0.00410 -0.00166 0.00247 1.02313 Item Value Threshold Converged? Maximum Force 0.044022 0.000450 NO RMS Force 0.007133 0.000300 NO Maximum Displacement 0.793049 0.001800 NO RMS Displacement 0.110462 0.001200 NO Predicted change in Energy=-2.914869D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050523 0.027764 -0.040804 2 6 0 -0.033978 0.061018 1.494673 3 6 0 1.389213 0.016194 2.040889 4 6 0 2.157289 1.242657 1.539463 5 6 0 2.318395 1.368998 -0.016083 6 6 0 0.898240 1.063659 -0.678396 7 6 0 0.307945 1.933558 -1.774360 8 6 0 0.933679 3.286208 -1.956567 9 6 0 2.456606 3.320185 -1.784961 10 6 0 2.785994 2.840164 -0.348799 11 6 0 4.272293 3.096049 -0.002565 12 1 0 4.474040 2.826515 1.038804 13 1 0 4.910507 2.459948 -0.625715 14 6 0 4.687276 4.554267 -0.246238 15 1 0 5.743541 4.679851 0.010574 16 1 0 4.118200 5.220741 0.415159 17 6 0 4.431210 4.948868 -1.706770 18 6 0 2.946785 4.761680 -2.037516 19 1 0 2.364279 5.453743 -1.413208 20 1 0 2.738224 5.030984 -3.079294 21 1 0 5.045796 4.329738 -2.373205 22 1 0 4.721439 5.989067 -1.882176 23 1 0 2.189040 3.499634 0.301036 24 1 0 2.935311 2.666368 -2.526539 25 1 0 0.485718 3.906242 -1.169837 26 1 0 0.619814 3.712721 -2.917790 27 1 0 -0.772725 1.854624 -1.830630 28 35 0 1.121759 0.416763 -2.706262 29 6 0 3.362180 0.300707 -0.463567 30 1 0 2.976805 -0.715629 -0.333438 31 1 0 3.678367 0.407086 -1.502576 32 1 0 4.255195 0.381356 0.153927 33 1 0 1.636178 2.130888 1.921861 34 1 0 3.156349 1.266106 1.976428 35 1 0 1.889836 -0.917158 1.757369 36 1 0 1.363236 0.031454 3.134143 37 1 0 -0.515527 0.982486 1.845036 38 1 0 -0.637465 -0.772221 1.864767 39 1 0 0.229034 -0.971875 -0.380044 40 1 0 -1.070013 0.210616 -0.396571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535925 0.000000 3 C 2.531090 1.525068 0.000000 4 C 2.974498 2.489965 1.531529 0.000000 5 C 2.722369 3.086560 2.631462 1.568961 0.000000 6 C 1.542645 2.568374 2.955122 2.556588 1.596475 7 C 2.601109 3.782842 4.404719 3.857310 2.729868 8 C 3.905927 4.821750 5.184608 4.230313 3.059185 9 C 4.490859 5.251778 5.166508 3.931603 2.637264 10 C 4.006280 4.367411 3.954290 2.552025 1.579138 11 C 5.301186 5.476961 4.687575 3.207203 2.607797 12 H 5.428649 5.308297 4.291647 2.850719 2.807836 13 H 5.556029 5.890572 5.047992 3.708100 2.877650 14 C 6.555774 6.746132 6.058240 4.533908 3.976243 15 H 7.430729 7.544262 6.695674 5.197404 4.763830 16 H 6.674816 6.710341 6.097350 4.575411 4.273311 17 C 6.861388 7.353789 6.901447 5.426301 4.487525 18 C 5.948166 6.592232 6.448182 5.079528 3.998919 19 H 6.095574 6.579430 6.515250 5.147267 4.317315 20 H 6.483961 7.301153 7.292751 6.001818 4.792667 21 H 7.065377 7.680271 7.173667 5.760427 4.664839 22 H 7.854897 8.316181 7.884757 6.388340 5.531904 23 H 4.145645 4.265050 3.975067 2.574617 2.157987 24 H 4.696415 5.636902 5.502294 4.377743 2.892428 25 H 4.074907 4.706957 5.124211 4.150800 3.335785 26 H 4.722850 5.764738 6.232558 5.322795 4.098551 27 H 2.657531 3.849728 4.800256 4.507439 3.617104 28 Br 2.937726 4.371514 4.771523 4.447539 3.094471 29 C 3.449604 3.927600 3.200913 2.520151 1.559158 30 H 3.130971 3.606935 2.948465 2.830944 2.209047 31 H 4.023094 4.783803 4.236646 3.502265 2.232591 32 H 4.324598 4.505243 3.450771 2.657584 2.180718 33 H 3.334688 2.693747 2.132390 1.098517 2.191238 34 H 3.985818 3.444200 2.165457 1.090692 2.163990 35 H 2.809145 2.174143 1.096428 2.187193 2.924945 36 H 3.475488 2.154285 1.093669 2.154191 3.553207 37 H 2.164282 1.097155 2.144787 2.702778 3.412370 38 H 2.148412 1.093368 2.181751 3.460665 4.106035 39 H 1.092022 2.156526 2.860631 3.508108 3.158731 40 H 1.095156 2.161608 3.467968 3.902411 3.601101 6 7 8 9 10 6 C 0.000000 7 C 1.518654 0.000000 8 C 2.564119 1.501468 0.000000 9 C 2.957177 2.557262 1.532941 0.000000 10 C 2.613086 2.999147 2.492978 1.549669 0.000000 11 C 3.996448 4.495186 3.873064 2.554191 1.547398 12 H 4.340828 5.105645 4.660227 3.505338 2.185207 13 H 4.248610 4.772845 4.274229 2.847014 2.175960 14 C 5.169904 5.327459 4.315402 2.977670 2.561942 15 H 6.085102 6.346165 5.380209 3.984542 3.501526 16 H 5.370786 5.487951 4.416862 3.348662 2.832941 17 C 5.351101 5.108618 3.880664 2.560817 2.999576 18 C 4.440620 3.876983 2.497231 1.543363 2.563170 19 H 4.686370 4.092755 2.653312 2.167671 2.853351 20 H 4.988940 4.147669 2.749752 2.163664 3.501082 21 H 5.544536 5.342989 4.262868 2.840623 3.379905 22 H 6.350243 5.994807 4.653827 3.501693 4.001598 23 H 2.925650 3.209109 2.591959 2.110729 1.101608 24 H 3.183389 2.829458 2.171543 1.098441 2.189760 25 H 2.914098 2.070877 1.097295 2.146216 2.664938 26 H 3.479934 2.137783 1.097440 2.193443 3.471801 27 H 2.178392 1.085009 2.230944 3.546623 3.978893 28 Br 2.140251 1.957396 2.971722 3.325728 3.768312 29 C 2.588290 3.703070 4.127939 3.418098 2.606531 30 H 2.757770 4.027066 4.777407 4.320338 3.560942 31 H 2.973124 3.709950 4.003594 3.171527 2.836794 32 H 3.525258 4.659228 4.891301 3.953596 2.908096 33 H 2.906006 3.932581 4.107368 3.978449 2.642167 34 H 3.491151 4.756817 4.948689 4.342455 2.832225 35 H 3.292393 4.806461 5.689978 5.551973 4.399603 36 H 3.977075 5.368896 6.057498 6.017374 4.695101 37 H 2.893620 3.831797 4.675417 5.241687 4.377661 38 H 3.492352 4.632308 5.791540 6.296155 5.446950 39 H 2.163388 3.223644 4.594913 5.035637 4.590278 40 H 2.163591 2.601076 3.988438 4.902457 4.667503 11 12 13 14 15 11 C 0.000000 12 H 1.094440 0.000000 13 H 1.095563 1.759403 0.000000 14 C 1.535574 2.163777 2.140095 0.000000 15 H 2.161752 2.470576 2.454949 1.094266 0.000000 16 H 2.170841 2.499575 3.055020 1.097944 1.760109 17 C 2.522401 3.470504 2.755563 1.534417 2.178039 18 C 2.944881 3.942222 3.338766 2.506194 3.467450 19 H 3.345019 4.167228 4.008271 2.750854 3.747729 20 H 3.945073 4.983119 4.165224 3.471639 4.324640 21 H 2.782127 3.772054 2.562838 2.168627 2.508352 22 H 3.479113 4.312200 3.750883 2.176262 2.518182 23 H 2.143594 2.493715 3.057155 2.766396 3.756562 24 H 2.888354 3.886515 2.749025 3.439960 4.286865 25 H 4.044390 4.685149 4.686853 4.350410 5.443946 26 H 4.713748 5.594198 5.023255 4.938587 5.980237 27 H 5.507737 6.058611 5.841007 6.293647 7.337143 28 Br 4.941095 5.574066 4.780993 5.990290 6.849524 29 C 2.975697 3.142143 2.661942 4.460481 5.007254 30 H 4.039388 4.083080 3.729466 5.541220 6.073251 31 H 3.135811 3.597964 2.549765 4.449202 4.981073 32 H 2.719254 2.609541 2.314697 4.214263 4.551130 33 H 3.403536 3.052401 4.161690 4.458993 5.198140 34 H 2.917265 2.247292 3.357600 4.253937 4.712939 35 H 4.987916 4.605381 5.119413 6.463483 7.016327 36 H 5.262442 4.677597 5.711151 6.552256 7.109947 37 H 5.550135 5.380170 6.142422 6.648323 7.497445 38 H 6.523508 6.305600 6.886901 7.821808 8.595368 39 H 5.747907 5.870346 5.809815 7.101554 7.905971 40 H 6.084505 6.296011 6.393639 7.213618 8.158697 16 17 18 19 20 16 H 0.000000 17 C 2.162053 0.000000 18 C 2.756550 1.532302 0.000000 19 H 2.544299 2.147855 1.099102 0.000000 20 H 3.761854 2.181001 1.096049 1.759091 0.000000 21 H 3.070716 1.097804 2.169127 3.061946 2.513006 22 H 2.496392 1.094082 2.163333 2.462256 2.506822 23 H 2.587836 3.340493 2.763289 2.605358 3.751436 24 H 4.071564 2.849481 2.151653 3.055331 2.436348 25 H 4.175530 4.116100 2.746178 2.446014 3.159882 26 H 5.061757 4.185853 2.699998 2.887574 2.500312 27 H 6.347871 6.055628 4.725308 4.792567 4.896447 28 Br 6.465302 5.700125 4.759857 5.346682 4.903381 29 C 5.054747 4.928873 4.748700 5.333987 5.441220 30 H 6.091278 6.007317 5.736349 6.293032 6.373398 31 H 5.200234 4.608281 4.447906 5.215704 4.974972 32 H 4.848366 4.935114 5.069675 5.635654 5.862931 33 H 4.240021 5.377749 4.931067 4.763842 5.885288 34 H 4.359111 5.362271 5.326790 5.445485 6.317393 35 H 6.666404 7.271115 6.911403 7.132044 7.713201 36 H 6.473901 7.551680 7.185313 7.147147 8.092756 37 H 6.440402 7.267580 6.429939 6.237113 7.157252 38 H 7.786739 8.436717 7.661509 7.649720 8.337637 39 H 7.355709 7.380629 6.557975 6.849472 7.043884 40 H 7.257948 7.377744 6.288048 6.349669 6.703403 21 22 23 24 25 21 H 0.000000 22 H 1.760594 0.000000 23 H 4.000212 4.168542 0.000000 24 H 2.691554 3.826982 3.040795 0.000000 25 H 4.735162 4.773565 2.286942 3.062423 0.000000 26 H 4.501844 4.803913 3.587300 2.570887 1.763738 27 H 6.346319 6.876200 4.002763 3.859112 2.495889 28 Br 5.551610 6.684863 4.437006 2.895167 3.865438 29 C 4.765960 6.018097 3.491992 3.167715 4.666126 30 H 5.822122 7.098964 4.334924 4.031044 5.316650 31 H 4.244415 5.691275 3.877495 2.589399 4.748454 32 H 4.754069 5.984107 3.743567 3.761419 5.327864 33 H 5.908302 6.234989 2.192304 4.665056 3.746203 34 H 5.645809 6.296403 2.954872 4.720836 4.899139 35 H 7.385909 8.304229 4.660309 5.682125 5.814230 36 H 7.897302 8.481400 4.553758 6.438751 5.857326 37 H 7.741187 8.147624 4.004328 5.818454 4.317441 38 H 8.734406 9.405979 5.355663 6.623608 5.688442 39 H 7.435119 8.419787 4.929491 5.016790 4.948301 40 H 7.633962 8.314953 4.682490 5.158497 4.083612 26 27 28 29 30 26 H 0.000000 27 H 2.563905 0.000000 28 Br 3.340663 2.534412 0.000000 29 C 5.018528 4.623955 3.172165 0.000000 30 H 5.643099 4.786101 3.217733 1.094708 0.000000 31 H 4.720678 4.692037 2.825809 1.091252 1.766228 32 H 5.809427 5.602586 4.242683 1.088706 1.753619 33 H 5.192053 4.467698 4.962093 3.466831 3.871216 34 H 6.031028 5.502514 5.175763 2.632098 3.048769 35 H 6.701183 5.257922 4.721577 2.929769 2.365077 36 H 7.122521 5.703968 5.858081 4.124536 3.896904 37 H 5.606041 3.786462 4.869811 4.564108 4.452609 38 H 6.675950 4.535919 5.040125 4.750734 4.230633 39 H 5.342125 3.331188 2.852466 3.382756 2.760087 40 H 4.634307 2.201741 3.190773 4.433614 4.151946 31 32 33 34 35 31 H 0.000000 32 H 1.754251 0.000000 33 H 4.343824 3.611884 0.000000 34 H 3.621310 2.304724 1.749784 0.000000 35 H 3.947114 3.138803 3.063003 2.533513 0.000000 36 H 5.196162 4.167438 2.439620 2.465750 1.752906 37 H 5.396883 5.097155 2.440197 3.685156 3.066285 38 H 5.599658 5.309974 3.687919 4.308163 2.533731 39 H 3.880659 4.280926 4.111685 4.373864 2.707359 40 H 4.879443 5.356308 4.047967 4.960576 3.830410 36 37 38 39 40 36 H 0.000000 37 H 2.469010 0.000000 38 H 2.502002 1.759049 0.000000 39 H 3.826564 3.053666 2.414510 0.000000 40 H 4.291706 2.434757 2.503341 1.756724 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 2.706038 0.404411 0.646703 2 6 0 2.857674 1.885388 1.024566 3 6 0 2.098037 2.790396 0.060334 4 6 0 0.607153 2.444639 0.117749 5 6 0 0.219991 0.982736 -0.300084 6 6 0 1.238964 -0.014333 0.418443 7 6 0 0.778218 -1.272781 1.132816 8 6 0 -0.686675 -1.355677 1.451600 9 6 0 -1.614487 -0.789213 0.370771 10 6 0 -1.260767 0.706670 0.174069 11 6 0 -2.319557 1.419588 -0.700661 12 1 0 -2.102371 2.490201 -0.767127 13 1 0 -2.281953 1.022883 -1.721186 14 6 0 -3.747385 1.216029 -0.173538 15 1 0 -4.454269 1.736070 -0.827213 16 1 0 -3.846057 1.666216 0.822994 17 6 0 -4.081304 -0.279299 -0.090301 18 6 0 -3.075779 -0.980518 0.829025 19 1 0 -3.190980 -0.570979 1.842451 20 1 0 -3.288708 -2.053317 0.900364 21 1 0 -4.048035 -0.724849 -1.093073 22 1 0 -5.096511 -0.427564 0.289682 23 1 0 -1.338466 1.138725 1.184431 24 1 0 -1.480859 -1.341203 -0.569454 25 1 0 -0.806827 -0.750252 2.358837 26 1 0 -0.949624 -2.387278 1.718115 27 1 0 1.487721 -1.608716 1.881813 28 35 0 1.364329 -1.872705 -0.635790 29 6 0 0.373402 0.885857 -1.848649 30 1 0 1.421912 0.964058 -2.153439 31 1 0 -0.028780 -0.036588 -2.270757 32 1 0 -0.155187 1.712394 -2.320572 33 1 0 0.270922 2.626914 1.147538 34 1 0 0.037259 3.128514 -0.512446 35 1 0 2.494251 2.700338 -0.958027 36 1 0 2.235481 3.835309 0.352531 37 1 0 2.467433 2.045495 2.037397 38 1 0 3.923604 2.127014 1.053947 39 1 0 3.281413 0.205777 -0.259939 40 1 0 3.135993 -0.217837 1.438733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5667249 0.3625266 0.2678646 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 1656.8159422273 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= 7.13D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556292/Gau-18864.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999481 0.026175 0.000130 -0.018797 Ang= 3.69 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998694 0.026854 0.000290 0.043470 Ang= 5.86 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3157.49497830 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 0.003858825 0.006033520 -0.001671156 2 6 0.001005648 0.002315518 0.003421291 3 6 0.000605902 0.000474551 -0.002464171 4 6 -0.005508067 0.000746843 0.002547182 5 6 -0.010264435 -0.001527825 -0.009024332 6 6 0.002739379 -0.000921922 0.006437385 7 6 0.008917649 0.007219662 0.047136815 8 6 -0.000332930 -0.001413051 -0.016743006 9 6 -0.002411372 0.000784222 0.003797516 10 6 0.001989573 0.001636940 -0.000841375 11 6 -0.000125914 -0.000636517 -0.000203605 12 1 -0.000129171 -0.000679381 0.000827411 13 1 0.000487432 -0.001550956 -0.000295687 14 6 -0.001045748 -0.000495023 -0.002358627 15 1 0.000731028 -0.000136583 0.000243683 16 1 0.000128050 0.000525604 0.000875837 17 6 -0.001617739 -0.000403862 0.002319490 18 6 0.001731384 -0.000009672 0.000250454 19 1 -0.001159836 0.000092040 0.000075294 20 1 0.000055895 0.000069626 -0.000725447 21 1 0.000666109 -0.000205085 -0.000452472 22 1 0.000228902 0.000754019 -0.000373626 23 1 0.001175520 -0.000623463 0.001766009 24 1 -0.000745663 -0.000868830 -0.000302689 25 1 -0.003391117 0.001714465 -0.000140190 26 1 0.000393446 0.000329504 0.000613732 27 1 -0.002468154 0.000579777 -0.006668747 28 35 0.006389972 -0.012656747 -0.026011293 29 6 -0.003936894 -0.002135262 0.001055132 30 1 -0.000721206 0.000230429 -0.000223053 31 1 -0.001727510 0.002165350 -0.001460386 32 1 0.001111429 0.000982429 0.002039356 33 1 0.000635311 0.000831429 -0.001240048 34 1 0.002346820 0.000504648 -0.000609297 35 1 0.000001566 -0.000657094 -0.000569842 36 1 0.000643444 0.000494839 0.001090837 37 1 -0.001453487 -0.000241362 0.000476718 38 1 -0.000905802 -0.000855087 -0.000807861 39 1 0.001813563 -0.001480566 0.001444126 40 1 0.000288203 -0.000987125 -0.003231357 ------------------------------------------------------------------- Cartesian Forces: Max 0.047136815 RMS 0.005823585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014514291 RMS 0.002317623 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 2 4 DE= -3.74D-02 DEPred=-2.91D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.95D-01 DXNew= 8.4853D-01 2.0854D+00 Trust test= 1.28D+00 RLast= 6.95D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00405 0.00470 0.00490 0.00555 Eigenvalues --- 0.00618 0.00619 0.00941 0.01429 0.01671 Eigenvalues --- 0.01790 0.02207 0.02468 0.02740 0.03068 Eigenvalues --- 0.03111 0.03522 0.03557 0.03654 0.04137 Eigenvalues --- 0.04205 0.04252 0.04481 0.04652 0.04700 Eigenvalues --- 0.04709 0.04810 0.04859 0.04883 0.05090 Eigenvalues --- 0.05141 0.05222 0.05329 0.05525 0.05540 Eigenvalues --- 0.05760 0.05865 0.06102 0.06523 0.06764 Eigenvalues --- 0.06862 0.07202 0.07764 0.07835 0.07969 Eigenvalues --- 0.08152 0.08233 0.08305 0.08403 0.08428 Eigenvalues --- 0.08614 0.08730 0.08856 0.09666 0.10152 Eigenvalues --- 0.10781 0.11274 0.11956 0.12032 0.12547 Eigenvalues --- 0.12868 0.13815 0.14944 0.15094 0.15930 Eigenvalues --- 0.15996 0.16039 0.16579 0.16896 0.17428 Eigenvalues --- 0.18099 0.19314 0.19781 0.20237 0.23185 Eigenvalues --- 0.25379 0.26249 0.26955 0.27108 0.27199 Eigenvalues --- 0.27841 0.27876 0.28109 0.28683 0.28715 Eigenvalues --- 0.28776 0.28868 0.28887 0.29894 0.30340 Eigenvalues --- 0.31866 0.31882 0.31897 0.31910 0.31930 Eigenvalues --- 0.31957 0.31962 0.31973 0.31982 0.32003 Eigenvalues --- 0.32015 0.32067 0.32077 0.32086 0.32103 Eigenvalues --- 0.32125 0.32129 0.32132 0.32146 0.32175 Eigenvalues --- 0.32271 0.32307 0.32436 0.35198 RFO step: Lambda=-9.54733208D-03 EMin= 2.31280471D-03 Quartic linear search produced a step of 0.31155. Iteration 1 RMS(Cart)= 0.04262810 RMS(Int)= 0.00208155 Iteration 2 RMS(Cart)= 0.00197516 RMS(Int)= 0.00144688 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00144687 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90248 0.00187 0.00293 0.00817 0.01108 2.91356 R2 2.91518 -0.00611 0.00545 -0.02910 -0.02353 2.89165 R3 2.06362 0.00137 -0.00783 0.00863 0.00080 2.06442 R4 2.06954 0.00062 -0.00652 0.00504 -0.00148 2.06807 R5 2.88196 -0.00135 -0.00247 0.00199 -0.00082 2.88114 R6 2.07332 0.00059 -0.00652 0.00506 -0.00145 2.07187 R7 2.06617 0.00088 -0.00794 0.00668 -0.00126 2.06491 R8 2.89417 -0.00159 -0.00121 -0.00427 -0.00556 2.88861 R9 2.07195 0.00071 -0.00652 0.00565 -0.00087 2.07108 R10 2.06674 0.00108 -0.00798 0.00751 -0.00047 2.06627 R11 2.96491 -0.00018 0.00845 -0.00864 -0.00020 2.96471 R12 2.07590 -0.00006 -0.00549 0.00189 -0.00360 2.07230 R13 2.06111 0.00192 -0.00849 0.01145 0.00296 2.06407 R14 3.01690 -0.01451 0.00829 -0.07304 -0.06496 2.95194 R15 2.98414 -0.00107 0.00708 -0.00968 -0.00333 2.98081 R16 2.94638 -0.00479 0.00071 -0.02025 -0.01954 2.92684 R17 2.86984 -0.01330 -0.10881 -0.03208 -0.14388 2.72596 R18 4.04449 0.01443 0.08828 0.04456 0.13200 4.17649 R19 2.83736 -0.00038 -0.00502 0.00280 -0.00149 2.83588 R20 2.05037 0.00276 -0.00981 0.01451 0.00469 2.05506 R21 3.69894 0.01448 0.03595 0.06330 0.10239 3.80133 R22 2.89684 -0.00202 -0.00437 0.00113 -0.00300 2.89384 R23 2.07359 0.00225 -0.00570 0.01082 0.00511 2.07870 R24 2.07386 -0.00052 -0.00602 0.00054 -0.00547 2.06839 R25 2.92845 -0.00083 0.00003 -0.00068 -0.00008 2.92837 R26 2.91653 -0.00006 -0.00062 -0.00011 -0.00059 2.91595 R27 2.07575 0.00040 -0.00583 0.00394 -0.00188 2.07387 R28 2.92416 -0.00098 0.00106 -0.00627 -0.00513 2.91903 R29 2.08174 0.00003 -0.00481 0.00222 -0.00259 2.07915 R30 2.06819 0.00093 -0.00694 0.00660 -0.00034 2.06785 R31 2.07031 0.00135 -0.00662 0.00833 0.00171 2.07202 R32 2.90181 0.00020 0.00092 0.00064 0.00142 2.90323 R33 2.06786 0.00075 -0.00778 0.00619 -0.00159 2.06627 R34 2.07481 0.00078 -0.00620 0.00563 -0.00057 2.07425 R35 2.89963 -0.00013 0.00082 -0.00125 -0.00076 2.89886 R36 2.89563 -0.00001 0.00039 0.00077 0.00108 2.89671 R37 2.07455 0.00076 -0.00632 0.00567 -0.00065 2.07390 R38 2.06751 0.00084 -0.00786 0.00664 -0.00121 2.06630 R39 2.07700 0.00071 -0.00571 0.00512 -0.00058 2.07642 R40 2.07123 0.00070 -0.00709 0.00576 -0.00132 2.06991 R41 2.06870 0.00001 -0.00645 0.00307 -0.00338 2.06532 R42 2.06217 0.00110 -0.00360 0.00325 -0.00036 2.06181 R43 2.05736 0.00214 -0.00904 0.01273 0.00369 2.06105 A1 1.97363 0.00057 0.00340 -0.00289 0.00071 1.97434 A2 1.90458 -0.00025 -0.00457 -0.00406 -0.00846 1.89612 A3 1.90834 0.00073 -0.00002 0.01857 0.01824 1.92658 A4 1.90589 -0.00005 0.00563 -0.00737 -0.00198 1.90391 A5 1.90302 -0.00107 -0.00390 -0.00418 -0.00802 1.89500 A6 1.86527 0.00004 -0.00074 0.00007 -0.00062 1.86465 A7 1.94708 -0.00322 0.00067 -0.01428 -0.01333 1.93375 A8 1.90996 0.00083 0.00181 0.00483 0.00661 1.91658 A9 1.89225 0.00036 -0.00574 -0.00454 -0.01038 1.88187 A10 1.89642 0.00148 -0.00078 0.01611 0.01509 1.91151 A11 1.95137 0.00146 0.00580 -0.00032 0.00540 1.95676 A12 1.86471 -0.00080 -0.00186 -0.00112 -0.00298 1.86173 A13 1.90414 -0.00036 -0.00249 0.00385 0.00083 1.90497 A14 1.93746 -0.00039 0.00026 -0.00876 -0.00828 1.92918 A15 1.91288 0.00083 0.00247 0.00878 0.01130 1.92417 A16 1.94771 -0.00005 0.00257 -0.00806 -0.00537 1.94234 A17 1.90500 -0.00005 -0.00245 0.00242 0.00009 1.90509 A18 1.85585 0.00007 -0.00030 0.00220 0.00184 1.85769 A19 2.02705 -0.00094 0.00282 -0.00806 -0.00533 2.02172 A20 1.87092 0.00201 0.00260 0.01757 0.02016 1.89108 A21 1.92349 0.00049 0.00626 0.00087 0.00703 1.93052 A22 1.90575 -0.00078 -0.00099 -0.00726 -0.00818 1.89757 A23 1.87698 -0.00066 -0.00911 -0.00789 -0.01708 1.85989 A24 1.85217 -0.00007 -0.00179 0.00600 0.00386 1.85604 A25 1.88028 0.00099 -0.00277 0.00878 0.00627 1.88655 A26 1.89053 -0.00166 -0.00857 -0.00474 -0.01315 1.87739 A27 1.87352 0.00164 0.00636 -0.00074 0.00501 1.87853 A28 1.93283 0.00264 0.00026 0.02400 0.02290 1.95574 A29 1.92347 -0.00319 -0.00002 -0.01909 -0.01832 1.90515 A30 1.96018 -0.00036 0.00455 -0.00802 -0.00278 1.95740 A31 2.09909 0.00220 -0.00333 -0.00083 -0.00522 2.09387 A32 2.03070 -0.00112 -0.00192 0.01930 0.01914 2.04984 A33 1.82645 0.00178 0.00703 -0.00452 0.00105 1.82750 A34 2.13602 -0.00130 0.00106 -0.01602 -0.01708 2.11894 A35 1.93690 -0.00403 0.01500 -0.01619 0.00330 1.94020 A36 2.02820 0.00719 0.02560 0.05495 0.08235 2.11055 A37 1.96373 0.00001 -0.00550 0.05154 0.04403 2.00775 A38 2.06500 -0.00448 -0.01326 -0.01839 -0.04235 2.02265 A39 2.05675 -0.00458 -0.00758 -0.05444 -0.06945 1.98731 A40 1.91032 0.00095 -0.01790 -0.03221 -0.05955 1.85077 A41 2.00469 -0.00588 -0.00023 -0.03009 -0.03156 1.97313 A42 1.82545 -0.00021 -0.01291 0.00335 -0.00872 1.81673 A43 1.91476 0.00338 0.01316 0.00643 0.01955 1.93431 A44 1.88892 0.00206 -0.00266 0.01572 0.01295 1.90188 A45 1.95365 0.00228 0.00496 0.01200 0.01705 1.97070 A46 1.86671 -0.00161 -0.00375 -0.00647 -0.01024 1.85647 A47 1.88393 -0.00036 -0.01262 0.01757 0.00505 1.88899 A48 1.89432 0.00131 0.00536 0.01732 0.02315 1.91747 A49 1.92217 -0.00081 0.00149 -0.02032 -0.01966 1.90251 A50 1.95353 -0.00023 0.00037 -0.00023 -0.00032 1.95321 A51 1.92694 -0.00058 0.00418 -0.01630 -0.01194 1.91500 A52 1.88288 0.00068 0.00148 0.00183 0.00335 1.88623 A53 2.00523 -0.00140 -0.00449 -0.00224 -0.00743 1.99781 A54 1.97288 -0.00087 0.00677 -0.02195 -0.01441 1.95847 A55 1.84727 0.00052 -0.00558 0.00650 0.00043 1.84770 A56 1.93939 0.00110 0.00209 0.00097 0.00292 1.94230 A57 1.81942 0.00087 0.00194 0.01599 0.01829 1.83772 A58 1.86451 -0.00000 -0.00147 0.00535 0.00365 1.86816 A59 1.92755 0.00013 -0.00147 -0.00060 -0.00205 1.92551 A60 1.91374 -0.00015 -0.00105 -0.00058 -0.00155 1.91219 A61 1.96179 -0.00107 -0.00265 -0.00818 -0.01086 1.95093 A62 1.86590 -0.00035 -0.00140 -0.00190 -0.00339 1.86251 A63 1.91245 0.00086 0.00509 0.00212 0.00706 1.91950 A64 1.87935 0.00063 0.00163 0.00968 0.01141 1.89076 A65 1.90986 -0.00021 -0.00229 -0.00133 -0.00356 1.90630 A66 1.91854 0.00002 0.00002 -0.00126 -0.00133 1.91721 A67 1.92853 0.00004 0.00252 0.00260 0.00510 1.93364 A68 1.86426 -0.00014 -0.00141 -0.00129 -0.00271 1.86155 A69 1.93367 0.00014 0.00356 -0.00313 0.00041 1.93408 A70 1.90793 0.00014 -0.00254 0.00427 0.00177 1.90971 A71 1.91315 0.00070 0.00204 0.00839 0.01047 1.92362 A72 1.91704 -0.00045 -0.00216 -0.00460 -0.00673 1.91032 A73 1.93140 0.00010 0.00270 0.00042 0.00304 1.93444 A74 1.92028 -0.00007 0.00025 -0.00407 -0.00389 1.91639 A75 1.91614 -0.00029 -0.00165 0.00148 -0.00017 1.91597 A76 1.86540 -0.00001 -0.00127 -0.00198 -0.00324 1.86216 A77 1.96758 -0.00051 -0.00134 -0.00370 -0.00493 1.96265 A78 1.90374 -0.00050 -0.00203 -0.00278 -0.00480 1.89894 A79 1.90137 0.00037 -0.00315 0.00428 0.00107 1.90244 A80 1.89009 0.00046 0.00041 0.00819 0.00868 1.89877 A81 1.93851 0.00030 0.00726 -0.00662 0.00047 1.93898 A82 1.85911 -0.00013 -0.00119 0.00090 -0.00034 1.85877 A83 1.94586 0.00014 -0.00267 0.00315 0.00040 1.94626 A84 1.98280 -0.00383 0.00119 -0.02983 -0.02879 1.95401 A85 1.91302 -0.00090 -0.00951 0.00302 -0.00661 1.90641 A86 1.88146 0.00167 0.00470 0.00486 0.00947 1.89092 A87 1.86514 0.00094 0.00562 0.00727 0.01285 1.87798 A88 1.87040 0.00236 0.00147 0.01407 0.01536 1.88576 D1 -0.87226 -0.00028 -0.00003 -0.01529 -0.01500 -0.88726 D2 1.22692 0.00007 0.00061 -0.00107 -0.00034 1.22659 D3 -3.02845 -0.00024 -0.00383 -0.00229 -0.00610 -3.03455 D4 1.25257 -0.00014 0.00619 -0.02955 -0.02306 1.22951 D5 -2.93144 0.00021 0.00683 -0.01533 -0.00840 -2.93983 D6 -0.90362 -0.00010 0.00239 -0.01655 -0.01417 -0.91779 D7 -2.99611 0.00018 0.00266 -0.02131 -0.01839 -3.01451 D8 -0.89693 0.00052 0.00331 -0.00708 -0.00373 -0.90066 D9 1.13088 0.00022 -0.00113 -0.00831 -0.00950 1.12138 D10 0.66329 0.00179 -0.00412 0.05164 0.04681 0.71010 D11 -2.28382 0.00319 0.02760 0.03984 0.06562 -2.21820 D12 2.85399 -0.00050 0.01996 0.02472 0.04843 2.90243 D13 -1.46080 0.00177 -0.00450 0.06406 0.05854 -1.40226 D14 1.87527 0.00317 0.02722 0.05225 0.07735 1.95262 D15 0.72990 -0.00053 0.01958 0.03713 0.06016 0.79006 D16 2.79014 0.00234 -0.00462 0.07043 0.06482 2.85496 D17 -0.15697 0.00374 0.02709 0.05862 0.08363 -0.07334 D18 -1.30235 0.00005 0.01946 0.04351 0.06645 -1.23589 D19 1.06629 -0.00034 0.00140 -0.01486 -0.01353 1.05276 D20 -1.08711 0.00024 -0.00032 -0.00148 -0.00187 -1.08898 D21 -3.13197 -0.00012 -0.00161 -0.00434 -0.00607 -3.13804 D22 -1.04082 -0.00033 -0.00076 -0.02255 -0.02325 -1.06407 D23 3.08896 0.00025 -0.00248 -0.00917 -0.01159 3.07737 D24 1.04410 -0.00011 -0.00377 -0.01202 -0.01579 1.02831 D25 -3.09459 -0.00114 -0.00141 -0.03112 -0.03249 -3.12708 D26 1.03519 -0.00056 -0.00313 -0.01774 -0.02083 1.01436 D27 -1.00967 -0.00092 -0.00442 -0.02059 -0.02503 -1.03470 D28 -1.07199 0.00020 -0.00517 0.01795 0.01258 -1.05941 D29 1.06355 0.00012 -0.00259 0.01667 0.01394 1.07749 D30 3.07182 0.00139 -0.00016 0.03389 0.03372 3.10554 D31 1.07530 -0.00058 -0.00483 0.00412 -0.00087 1.07444 D32 -3.07234 -0.00067 -0.00225 0.00284 0.00049 -3.07185 D33 -1.06407 0.00061 0.00017 0.02006 0.02028 -1.04380 D34 3.12139 -0.00056 -0.00519 0.00354 -0.00174 3.11966 D35 -1.02625 -0.00064 -0.00261 0.00226 -0.00038 -1.02663 D36 0.98202 0.00063 -0.00019 0.01948 0.01941 1.00142 D37 0.79687 -0.00054 0.00299 0.01040 0.01404 0.81091 D38 2.88846 0.00223 -0.00332 0.04133 0.03749 2.92595 D39 -1.27433 0.00180 0.00105 0.02860 0.02960 -1.24473 D40 -1.32023 -0.00192 -0.00163 -0.00137 -0.00233 -1.32256 D41 0.77136 0.00085 -0.00793 0.02957 0.02113 0.79249 D42 2.89176 0.00042 -0.00356 0.01683 0.01323 2.90499 D43 2.96048 -0.00109 0.00600 -0.00055 0.00604 2.96652 D44 -1.23111 0.00168 -0.00030 0.03039 0.02949 -1.20162 D45 0.88929 0.00125 0.00407 0.01765 0.02160 0.91088 D46 -0.59660 -0.00067 0.00411 -0.04648 -0.04214 -0.63874 D47 2.33845 -0.00210 -0.02975 -0.02979 -0.05751 2.28094 D48 -2.73467 -0.00125 -0.01658 -0.02421 -0.04240 -2.77706 D49 -2.66119 -0.00075 0.01612 -0.05964 -0.04323 -2.70442 D50 0.27386 -0.00218 -0.01773 -0.04294 -0.05860 0.21526 D51 1.48393 -0.00133 -0.00457 -0.03736 -0.04349 1.44044 D52 1.44231 0.00013 0.01013 -0.05272 -0.04257 1.39974 D53 -1.90582 -0.00130 -0.02373 -0.03603 -0.05795 -1.96376 D54 -0.69575 -0.00046 -0.01057 -0.03045 -0.04283 -0.73858 D55 -2.73126 -0.00029 0.01596 -0.00125 0.01440 -2.71686 D56 1.30094 0.00023 0.01072 0.02007 0.03017 1.33111 D57 -0.73402 0.00037 0.01226 0.02123 0.03308 -0.70094 D58 -0.67292 0.00143 0.00739 0.02036 0.02716 -0.64575 D59 -2.92390 0.00194 0.00215 0.04169 0.04293 -2.88097 D60 1.32433 0.00209 0.00369 0.04284 0.04584 1.37017 D61 1.48581 -0.00103 0.01082 0.00752 0.01826 1.50408 D62 -0.76517 -0.00051 0.00558 0.02885 0.03403 -0.73114 D63 -2.80013 -0.00036 0.00712 0.03000 0.03695 -2.76319 D64 1.18043 0.00101 0.00143 0.01665 0.01809 1.19852 D65 -2.97268 0.00048 0.00647 0.00342 0.00989 -2.96278 D66 -0.88105 0.00033 0.00232 0.00378 0.00616 -0.87488 D67 -0.86269 0.00061 0.00113 0.01687 0.01765 -0.84504 D68 1.26739 0.00008 0.00616 0.00365 0.00945 1.27684 D69 -2.92417 -0.00007 0.00201 0.00401 0.00572 -2.91845 D70 -3.02663 -0.00019 -0.00242 0.00566 0.00354 -3.02309 D71 -0.89655 -0.00072 0.00261 -0.00756 -0.00466 -0.90121 D72 1.19507 -0.00087 -0.00154 -0.00720 -0.00839 1.18669 D73 2.66775 0.00001 -0.01277 0.07159 0.06030 2.72805 D74 0.20817 -0.00155 -0.01543 -0.03342 -0.05114 0.15702 D75 -0.27488 0.00101 0.01993 0.05756 0.07788 -0.19700 D76 -2.73446 -0.00054 0.01727 -0.04746 -0.03357 -2.76803 D77 0.66637 -0.00105 -0.00848 -0.06545 -0.07539 0.59097 D78 -1.40148 -0.00023 0.00395 -0.07056 -0.06883 -1.47030 D79 2.88481 0.00022 0.00859 -0.06770 -0.06118 2.82363 D80 3.08520 0.00277 -0.00086 0.07620 0.07223 -3.12576 D81 1.01735 0.00360 0.01156 0.07108 0.07880 1.09615 D82 -0.97955 0.00405 0.01620 0.07394 0.08645 -0.89310 D83 -0.83424 -0.00740 -0.06956 -0.07431 -0.13766 -0.97190 D84 -2.90209 -0.00657 -0.05713 -0.07942 -0.13109 -3.03318 D85 1.38420 -0.00612 -0.05249 -0.07656 -0.12344 1.26076 D86 -1.04608 0.00284 0.01254 0.05635 0.06806 -0.97802 D87 3.11642 0.00256 0.01637 0.03610 0.05139 -3.11537 D88 1.05878 0.00142 0.01066 0.03528 0.04520 1.10397 D89 0.98577 0.00046 -0.00585 0.05327 0.04714 1.03290 D90 -1.13492 0.00018 -0.00202 0.03301 0.03047 -1.10445 D91 3.09062 -0.00096 -0.00773 0.03219 0.02427 3.11489 D92 3.03863 0.00110 -0.00920 0.06219 0.05301 3.09163 D93 0.91794 0.00082 -0.00537 0.04193 0.03634 0.95428 D94 -1.13970 -0.00031 -0.01108 0.04111 0.03014 -1.10956 D95 1.06133 -0.00066 -0.00881 -0.01651 -0.02683 1.03449 D96 -2.95436 -0.00211 -0.00126 -0.04874 -0.05095 -3.00531 D97 -0.95204 -0.00114 -0.00098 -0.03339 -0.03518 -0.98722 D98 -3.13831 0.00059 -0.01020 0.01602 0.00500 -3.13330 D99 -0.87081 -0.00087 -0.00265 -0.01621 -0.01911 -0.88993 D100 1.13151 0.00011 -0.00237 -0.00086 -0.00335 1.12816 D101 -1.04054 0.00090 -0.00529 0.00706 0.00094 -1.03960 D102 1.22696 -0.00056 0.00226 -0.02517 -0.02317 1.20378 D103 -3.05390 0.00042 0.00254 -0.00981 -0.00741 -3.06131 D104 3.00605 -0.00046 -0.01214 0.02796 0.01641 3.02246 D105 0.90585 -0.00038 -0.01037 0.02192 0.01194 0.91779 D106 -1.11693 -0.00016 -0.00603 0.02002 0.01438 -1.10255 D107 0.92862 -0.00073 -0.00024 -0.00483 -0.00501 0.92361 D108 -1.17158 -0.00064 0.00152 -0.01087 -0.00948 -1.18106 D109 3.08883 -0.00042 0.00586 -0.01277 -0.00703 3.08180 D110 -1.19468 -0.00031 -0.00664 0.01441 0.00783 -1.18685 D111 2.98831 -0.00023 -0.00487 0.00838 0.00336 2.99166 D112 0.96553 -0.00000 -0.00053 0.00648 0.00580 0.97133 D113 -0.93508 -0.00057 0.00403 -0.00986 -0.00568 -0.94076 D114 1.11669 -0.00102 0.00078 -0.01289 -0.01197 1.10472 D115 -3.07676 -0.00102 0.00040 -0.00638 -0.00567 -3.08243 D116 3.06372 0.00116 0.00258 0.01171 0.01447 3.07819 D117 -1.16770 0.00071 -0.00067 0.00868 0.00818 -1.15952 D118 0.92203 0.00071 -0.00105 0.01519 0.01449 0.93652 D119 1.08966 -0.00042 0.00006 -0.01058 -0.01071 1.07895 D120 3.14143 -0.00086 -0.00319 -0.01361 -0.01700 3.12443 D121 -1.05202 -0.00087 -0.00357 -0.00711 -0.01070 -1.06272 D122 -3.13881 0.00017 -0.00058 0.00154 0.00086 -3.13795 D123 1.10221 0.00045 0.00247 0.00462 0.00698 1.10919 D124 -1.00508 0.00023 0.00400 -0.00157 0.00234 -1.00274 D125 0.99420 0.00013 -0.00056 0.00645 0.00595 1.00015 D126 -1.04796 0.00041 0.00249 0.00953 0.01206 -1.03589 D127 3.12793 0.00019 0.00402 0.00334 0.00742 3.13536 D128 -1.02920 -0.00025 -0.00243 0.00225 -0.00020 -1.02940 D129 -3.07136 0.00003 0.00063 0.00533 0.00592 -3.06545 D130 1.10453 -0.00019 0.00216 -0.00086 0.00128 1.10580 D131 1.02090 0.00001 -0.00232 -0.00795 -0.01048 1.01041 D132 -1.09093 -0.00005 -0.00257 -0.00534 -0.00801 -1.09894 D133 3.13675 0.00018 -0.00133 -0.00032 -0.00173 3.13502 D134 3.14060 -0.00013 -0.00117 -0.00998 -0.01125 3.12934 D135 1.02877 -0.00020 -0.00142 -0.00736 -0.00878 1.01999 D136 -1.02673 0.00004 -0.00018 -0.00235 -0.00250 -1.02923 D137 -1.09271 -0.00013 -0.00231 -0.01081 -0.01324 -1.10595 D138 3.07865 -0.00020 -0.00256 -0.00819 -0.01077 3.06788 D139 1.02315 0.00003 -0.00132 -0.00318 -0.00449 1.01866 D140 -0.99550 0.00064 0.00257 0.01501 0.01749 -0.97801 D141 1.11251 0.00001 -0.00055 0.01478 0.01424 1.12675 D142 -3.13503 0.00030 0.00226 0.01703 0.01932 -3.11571 D143 1.11437 0.00048 0.00136 0.01209 0.01334 1.12770 D144 -3.06080 -0.00015 -0.00177 0.01185 0.01009 -3.05071 D145 -1.02516 0.00014 0.00104 0.01410 0.01516 -1.00999 D146 -3.12053 0.00024 -0.00103 0.00814 0.00699 -3.11354 D147 -1.01252 -0.00039 -0.00416 0.00791 0.00374 -1.00877 D148 1.02313 -0.00009 -0.00135 0.01016 0.00882 1.03195 Item Value Threshold Converged? Maximum Force 0.014514 0.000450 NO RMS Force 0.002318 0.000300 NO Maximum Displacement 0.229148 0.001800 NO RMS Displacement 0.042181 0.001200 NO Predicted change in Energy=-9.680325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002384 0.001529 -0.057575 2 6 0 -0.028142 0.040175 1.483426 3 6 0 1.386145 0.046572 2.052858 4 6 0 2.125204 1.284793 1.545735 5 6 0 2.289394 1.393357 -0.010726 6 6 0 0.908882 1.072768 -0.667661 7 6 0 0.336125 1.935057 -1.672276 8 6 0 0.914642 3.292798 -1.944129 9 6 0 2.435186 3.342634 -1.769473 10 6 0 2.774790 2.858253 -0.337205 11 6 0 4.271943 3.062442 -0.016437 12 1 0 4.481406 2.775733 1.018614 13 1 0 4.876715 2.406570 -0.653872 14 6 0 4.714111 4.513644 -0.258902 15 1 0 5.777478 4.610135 -0.023287 16 1 0 4.178279 5.185530 0.423940 17 6 0 4.436766 4.932382 -1.708362 18 6 0 2.946066 4.775331 -2.029076 19 1 0 2.373854 5.474161 -1.403330 20 1 0 2.736014 5.045821 -3.069509 21 1 0 5.031089 4.309402 -2.388869 22 1 0 4.745097 5.967318 -1.879973 23 1 0 2.207977 3.519732 0.334878 24 1 0 2.901585 2.676155 -2.506131 25 1 0 0.446434 3.939755 -1.187670 26 1 0 0.585018 3.668422 -2.917926 27 1 0 -0.740226 1.843711 -1.797832 28 35 0 1.151472 0.466525 -2.779101 29 6 0 3.321314 0.324872 -0.449268 30 1 0 2.926377 -0.687028 -0.328602 31 1 0 3.624555 0.453315 -1.489443 32 1 0 4.211787 0.407967 0.174986 33 1 0 1.595935 2.174781 1.906785 34 1 0 3.130975 1.332492 1.969025 35 1 0 1.915335 -0.873005 1.778126 36 1 0 1.354011 0.070388 3.145547 37 1 0 -0.563525 0.934982 1.822167 38 1 0 -0.606504 -0.820432 1.828174 39 1 0 0.350294 -0.984087 -0.375304 40 1 0 -1.006699 0.127071 -0.462106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541787 0.000000 3 C 2.524035 1.524632 0.000000 4 C 2.953597 2.487942 1.528586 0.000000 5 C 2.677647 3.071573 2.624513 1.568858 0.000000 6 C 1.530195 2.563481 2.946538 2.534465 1.562099 7 C 2.541098 3.698882 4.306454 3.738883 2.620963 8 C 3.901763 4.818353 5.170707 4.204366 3.039057 9 C 4.473489 5.249340 5.155068 3.914256 2.629473 10 C 3.990652 4.371806 3.942878 2.538346 1.577377 11 C 5.253571 5.465749 4.658893 3.195137 2.591598 12 H 5.377363 5.294842 4.254248 2.837684 2.788445 13 H 5.467988 5.850256 5.008000 3.696954 2.852099 14 C 6.526875 6.748081 6.031114 4.514935 3.959424 15 H 7.388649 7.540553 6.664855 5.182551 4.744950 16 H 6.674116 6.729871 6.071102 4.548548 4.258803 17 C 6.833897 7.352319 6.879259 5.407159 4.474134 18 C 5.944852 6.603429 6.438688 5.063293 3.992831 19 H 6.114297 6.605387 6.509956 5.129290 4.312707 20 H 6.479920 7.309327 7.283769 5.984889 4.784989 21 H 7.020013 7.669210 7.154459 5.750960 4.655725 22 H 7.836140 8.320293 7.861613 6.365952 5.517761 23 H 4.170901 4.292634 3.961024 2.543222 2.155816 24 H 4.642673 5.607874 5.476828 4.353880 2.871828 25 H 4.121155 4.750442 5.151792 4.163963 3.356462 26 H 4.686916 5.736902 6.202283 5.289436 4.066034 27 H 2.640758 3.811359 4.751735 4.438752 3.546148 28 Br 2.990540 4.443242 4.855848 4.507984 3.133334 29 C 3.357569 3.877527 3.175369 2.516379 1.548818 30 H 3.016174 3.541391 2.929477 2.836035 2.198816 31 H 3.921031 4.727667 4.209967 3.485931 2.202939 32 H 4.235369 4.452447 3.411930 2.646055 2.168197 33 H 3.334838 2.715401 2.143508 1.096614 2.183658 34 H 3.958112 3.447595 2.169113 1.092257 2.152064 35 H 2.791771 2.167452 1.095966 2.180399 2.911409 36 H 3.477302 2.161922 1.093420 2.151492 3.547851 37 H 2.173711 1.096385 2.154926 2.725444 3.421805 38 H 2.145324 1.092702 2.184680 3.460343 4.082724 39 H 1.092443 2.155737 2.833940 3.462443 3.089541 40 H 1.094374 2.179500 3.472352 3.896224 3.559698 6 7 8 9 10 6 C 0.000000 7 C 1.442514 0.000000 8 C 2.560847 1.500681 0.000000 9 C 2.948879 2.529185 1.531354 0.000000 10 C 2.603607 2.929470 2.496235 1.549629 0.000000 11 C 3.961448 4.416272 3.878212 2.554470 1.544684 12 H 4.301923 5.013082 4.665513 3.504543 2.181191 13 H 4.186038 4.677225 4.260069 2.842858 2.173104 14 C 5.146502 5.273851 4.332023 2.974322 2.550964 15 H 6.052388 6.283592 5.391863 3.978270 3.490525 16 H 5.366131 5.451775 4.454382 3.353461 2.822294 17 C 5.331570 5.079421 3.892195 2.556825 2.990693 18 C 4.439881 3.873791 2.516308 1.543053 2.562606 19 H 4.696766 4.092667 2.679573 2.163615 2.853130 20 H 4.989232 4.169961 2.767122 2.163663 3.500349 21 H 5.516425 5.309775 4.263381 2.838486 3.377284 22 H 6.335839 5.978403 4.672212 3.498123 3.991056 23 H 2.946246 3.169179 2.630226 2.123978 1.100240 24 H 3.149870 2.797521 2.155002 1.097445 2.180247 25 H 2.950234 2.065387 1.100001 2.156428 2.704474 26 H 3.450508 2.148987 1.094544 2.201864 3.480173 27 H 2.142708 1.087493 2.204505 3.511527 3.939298 28 Br 2.210104 2.011577 2.956532 3.307457 3.783964 29 C 2.535127 3.605524 4.103080 3.411019 2.594082 30 H 2.698542 3.923035 4.742997 4.307616 3.548530 31 H 2.904122 3.611477 3.951333 3.137065 2.798836 32 H 3.472922 4.556878 4.866627 3.943285 2.886381 33 H 2.883444 3.801877 4.067391 3.947543 2.625324 34 H 3.457928 4.629616 4.905885 4.301297 2.788101 35 H 3.283420 4.720635 5.675428 5.534195 4.374422 36 H 3.967803 5.265407 6.040015 6.002829 4.681919 37 H 2.895896 3.744417 4.682869 5.262028 4.416583 38 H 3.479913 4.553507 5.784705 6.286976 5.445616 39 H 2.151313 3.194330 4.590364 5.001100 4.543480 40 H 2.146170 2.556658 3.988705 4.888315 4.666327 11 12 13 14 15 11 C 0.000000 12 H 1.094262 0.000000 13 H 1.096467 1.757772 0.000000 14 C 1.536324 2.169455 2.149930 0.000000 15 H 2.159175 2.475962 2.462663 1.093422 0.000000 16 H 2.170302 2.500529 3.061390 1.097643 1.757421 17 C 2.527143 3.477000 2.772224 1.534013 2.177344 18 C 2.956797 3.955259 3.351061 2.515547 3.473812 19 H 3.367878 4.193936 4.029406 2.776529 3.773025 20 H 3.951470 4.991237 4.169358 3.477872 4.326637 21 H 2.785615 3.776935 2.579693 2.163088 2.498703 22 H 3.483525 4.319439 3.768231 2.177613 2.520920 23 H 2.143010 2.487873 3.055964 2.760642 3.749480 24 H 2.868043 3.863881 2.721153 3.422229 4.263279 25 H 4.095849 4.743800 4.718366 4.405114 5.497747 26 H 4.730673 5.610266 5.013668 4.983395 6.018920 27 H 5.457152 6.005538 5.759816 6.264715 7.299492 28 Br 4.910033 5.553696 4.707207 5.951720 6.794405 29 C 2.930072 3.083377 2.606646 4.418363 4.957588 30 H 3.995812 4.027881 3.671507 5.499804 6.023448 31 H 3.065355 3.523943 2.466027 4.380369 4.905491 32 H 2.662047 2.527987 2.263526 4.158987 4.488754 33 H 3.412879 3.078301 4.168238 4.459093 5.209744 34 H 2.869946 2.193146 3.328790 4.194009 4.660067 35 H 4.925626 4.524916 5.043808 6.403016 6.944498 36 H 5.240692 4.650090 5.683553 6.528635 7.086457 37 H 5.593594 5.430046 6.155693 6.707542 7.557828 38 H 6.502195 6.282883 6.829333 7.817749 8.583367 39 H 5.646460 5.757200 5.662388 7.020078 7.802151 40 H 6.056325 6.271143 6.312483 7.211864 8.143431 16 17 18 19 20 16 H 0.000000 17 C 2.162779 0.000000 18 C 2.775590 1.532875 0.000000 19 H 2.584216 2.154571 1.098794 0.000000 20 H 3.782040 2.181317 1.095348 1.758063 0.000000 21 H 3.067048 1.097458 2.166532 3.064123 2.504586 22 H 2.498097 1.093440 2.163233 2.468438 2.510093 23 H 2.581648 3.337351 2.776613 2.620815 3.767973 24 H 4.063524 2.843198 2.153160 3.053442 2.441337 25 H 4.251577 4.144776 2.766642 2.473026 3.163364 26 H 5.136264 4.230437 2.754968 2.958822 2.558708 27 H 6.347891 6.029025 4.715572 4.799302 4.894376 28 Br 6.456782 5.646549 4.727464 5.335108 4.854386 29 C 5.012273 4.904966 4.737424 5.321944 5.430985 30 H 6.051489 5.980199 5.720958 6.278580 6.357230 31 H 5.134346 4.557373 4.408103 5.174994 4.937330 32 H 4.784162 4.905909 5.053098 5.615639 5.849303 33 H 4.234612 5.361340 4.906803 4.737924 5.857145 34 H 4.281359 5.309187 5.279407 5.394389 6.271493 35 H 6.607615 7.226045 6.889186 7.114662 7.694516 36 H 6.445798 7.530126 7.172715 7.136744 8.080333 37 H 6.519732 7.310728 6.472834 6.295726 7.191276 38 H 7.806254 8.428317 7.668878 7.677698 8.341022 39 H 7.304549 7.313064 6.530229 6.845480 7.022122 40 H 7.297745 7.367188 6.299687 6.395733 6.708244 21 22 23 24 25 21 H 0.000000 22 H 1.757683 0.000000 23 H 4.001542 4.163318 0.000000 24 H 2.686268 3.823920 3.043689 0.000000 25 H 4.753796 4.802998 2.365925 3.059867 0.000000 26 H 4.523085 4.865031 3.638247 2.553556 1.756876 27 H 6.303732 6.862919 4.006171 3.802294 2.484726 28 Br 5.474615 6.631839 4.487220 2.831938 3.884978 29 C 4.749933 5.992601 3.472972 3.152045 4.677344 30 H 5.799899 7.070701 4.318927 4.006650 5.319326 31 H 4.201989 5.640244 3.838979 2.548992 4.727238 32 H 4.739811 5.950937 3.704578 3.748292 5.339310 33 H 5.899961 6.216116 2.157401 4.629247 3.743279 34 H 5.609249 6.237129 2.882079 4.678148 4.895845 35 H 7.343644 8.257072 4.633005 5.650139 5.840913 36 H 7.881618 8.457487 4.530683 6.412992 5.879835 37 H 7.772982 8.198275 4.071140 5.811440 4.371247 38 H 8.710976 9.405505 5.384075 6.581718 5.732659 39 H 7.347470 8.360643 4.923386 4.944378 4.991333 40 H 7.593364 8.318772 4.741252 5.094167 4.144224 26 27 28 29 30 26 H 0.000000 27 H 2.518026 0.000000 28 Br 3.254580 2.537332 0.000000 29 C 4.976034 4.541102 3.186911 0.000000 30 H 5.581802 4.691189 3.238197 1.092921 0.000000 31 H 4.649330 4.591255 2.789181 1.091062 1.770703 32 H 5.774957 5.520490 4.253890 1.090660 1.762070 33 H 5.150802 4.392203 5.007316 3.456890 3.867426 34 H 5.985045 5.425565 5.216611 2.626722 3.065846 35 H 6.666874 5.217281 4.811044 2.893608 2.344162 36 H 7.092455 5.653981 5.941330 4.105818 3.887895 37 H 5.591005 3.736497 4.932782 4.541324 4.408644 38 H 6.640407 4.501495 5.096443 4.682544 4.141344 39 H 5.307152 3.348024 2.919658 3.247430 2.593575 40 H 4.594103 2.191352 3.184556 4.332549 4.018665 31 32 33 34 35 31 H 0.000000 32 H 1.765566 0.000000 33 H 4.314292 3.600478 0.000000 34 H 3.602440 2.289427 1.752048 0.000000 35 H 3.918873 3.079714 3.067176 2.525557 0.000000 36 H 5.175436 4.135828 2.453880 2.476835 1.753544 37 H 5.360857 5.078834 2.491492 3.718725 3.068469 38 H 5.525476 5.240031 3.718631 4.315515 2.522884 39 H 3.745426 4.141468 4.091211 4.312146 2.664386 40 H 4.755036 5.264730 4.071666 4.948109 3.815373 36 37 38 39 40 36 H 0.000000 37 H 2.485116 0.000000 38 H 2.524411 1.755950 0.000000 39 H 3.809955 3.057249 2.407813 0.000000 40 H 4.311766 2.463134 2.510638 1.756029 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 2.711271 0.407701 0.575041 2 6 0 2.896426 1.885712 0.972919 3 6 0 2.107712 2.799812 0.041869 4 6 0 0.622763 2.449243 0.134621 5 6 0 0.239062 0.984637 -0.276497 6 6 0 1.242909 0.007886 0.415166 7 6 0 0.784061 -1.145505 1.150010 8 6 0 -0.667458 -1.315355 1.491023 9 6 0 -1.605114 -0.756736 0.416877 10 6 0 -1.247210 0.733576 0.188350 11 6 0 -2.273252 1.420765 -0.739583 12 1 0 -2.042580 2.485849 -0.838548 13 1 0 -2.205860 0.988766 -1.745105 14 6 0 -3.711849 1.240224 -0.231511 15 1 0 -4.401487 1.737847 -0.918784 16 1 0 -3.827764 1.733163 0.742345 17 6 0 -4.058096 -0.247890 -0.094308 18 6 0 -3.072978 -0.935328 0.857889 19 1 0 -3.195324 -0.508008 1.862766 20 1 0 -3.291244 -2.005082 0.946057 21 1 0 -4.015716 -0.725531 -1.081464 22 1 0 -5.079632 -0.377191 0.273598 23 1 0 -1.337566 1.208574 1.176652 24 1 0 -1.458276 -1.319752 -0.513627 25 1 0 -0.795335 -0.732877 2.415344 26 1 0 -0.887367 -2.356005 1.749312 27 1 0 1.491594 -1.540453 1.875305 28 35 0 1.302204 -1.942404 -0.622818 29 6 0 0.397281 0.871982 -1.813088 30 1 0 1.446659 0.928813 -2.113174 31 1 0 -0.020235 -0.059236 -2.199004 32 1 0 -0.127443 1.700724 -2.289944 33 1 0 0.290426 2.624160 1.164921 34 1 0 0.030321 3.115207 -0.496672 35 1 0 2.474371 2.709428 -0.986981 36 1 0 2.248170 3.845281 0.329676 37 1 0 2.561155 2.037318 2.005716 38 1 0 3.966706 2.105236 0.955396 39 1 0 3.234086 0.231821 -0.367913 40 1 0 3.172047 -0.248234 1.320084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5584565 0.3679852 0.2683886 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 1657.4188358856 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-13362/556292/Gau-18864.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999950 0.007836 -0.001827 0.005877 Ang= 1.14 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) = -3157.50377257 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.002305864 0.003961936 -0.002490790 2 6 0.000071708 0.001474562 0.001123401 3 6 0.000325494 0.000796750 -0.001707205 4 6 -0.002740740 -0.000342383 0.002025123 5 6 -0.007741208 -0.000533798 -0.005419350 6 6 0.015191407 -0.014480075 0.027028221 7 6 -0.011800817 0.020985449 -0.004040465 8 6 0.002483869 -0.001180828 -0.001830010 9 6 -0.000577161 0.002506795 0.003232816 10 6 0.001644888 -0.001170384 -0.002500720 11 6 -0.000473672 0.001679689 -0.001702216 12 1 0.000332577 0.000267151 0.000950417 13 1 0.000493032 0.000259356 -0.000344654 14 6 -0.000650943 -0.000819870 -0.001080986 15 1 0.001395901 0.000381879 -0.000064902 16 1 -0.000200576 0.000484935 0.000969513 17 6 -0.001217706 -0.001152789 0.001314844 18 6 0.000335980 -0.001251084 0.001315034 19 1 -0.000630148 0.000625934 0.000368266 20 1 0.000205990 0.000339626 -0.001153335 21 1 0.000658905 -0.000338587 -0.000943117 22 1 0.000364646 0.001197771 0.000054460 23 1 0.000443377 0.000560624 0.000800131 24 1 0.000534738 -0.000319584 -0.000811600 25 1 -0.001349069 0.002267746 -0.000221571 26 1 -0.000290221 -0.001536069 -0.000998353 27 1 -0.001759847 -0.000134072 -0.002076842 28 35 0.000704972 -0.006913124 -0.013918118 29 6 0.001122566 -0.002551106 0.001051900 30 1 0.000148563 -0.000739522 -0.000525048 31 1 0.000115316 -0.000062577 -0.000539510 32 1 0.000462334 -0.000844721 0.000328582 33 1 -0.000616113 0.000530060 0.000367814 34 1 0.000677455 0.000337451 0.000436380 35 1 0.000328129 -0.000794302 0.000015730 36 1 -0.000238158 0.000283963 0.001249597 37 1 -0.000753690 0.000517875 0.000238133 38 1 -0.000661051 -0.001248290 -0.000083871 39 1 0.001849167 -0.001420219 0.001151118 40 1 -0.000495758 -0.001626166 -0.001568819 ------------------------------------------------------------------- Cartesian Forces: Max 0.027028221 RMS 0.004339200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019785490 RMS 0.001676899 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.79D-03 DEPred=-9.68D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 1.4270D+00 1.6149D+00 Trust test= 9.08D-01 RLast= 5.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00397 0.00470 0.00485 0.00549 Eigenvalues --- 0.00611 0.00618 0.00879 0.01432 0.01676 Eigenvalues --- 0.01779 0.02219 0.02426 0.02739 0.03035 Eigenvalues --- 0.03180 0.03478 0.03548 0.03683 0.04144 Eigenvalues --- 0.04169 0.04266 0.04484 0.04675 0.04698 Eigenvalues --- 0.04710 0.04812 0.04854 0.04867 0.05087 Eigenvalues --- 0.05242 0.05310 0.05381 0.05521 0.05607 Eigenvalues --- 0.05776 0.05839 0.06109 0.06410 0.06716 Eigenvalues --- 0.06841 0.07325 0.07763 0.07938 0.08022 Eigenvalues --- 0.08038 0.08163 0.08261 0.08315 0.08415 Eigenvalues --- 0.08531 0.08594 0.08798 0.09612 0.10188 Eigenvalues --- 0.11157 0.11352 0.11992 0.12009 0.12708 Eigenvalues --- 0.13435 0.14079 0.14941 0.15098 0.15835 Eigenvalues --- 0.15984 0.16010 0.16318 0.17192 0.17456 Eigenvalues --- 0.19023 0.19792 0.20091 0.22568 0.23423 Eigenvalues --- 0.25879 0.26159 0.26918 0.27080 0.27192 Eigenvalues --- 0.27839 0.27956 0.28507 0.28687 0.28718 Eigenvalues --- 0.28854 0.28875 0.29490 0.29830 0.30346 Eigenvalues --- 0.31866 0.31883 0.31897 0.31910 0.31931 Eigenvalues --- 0.31958 0.31962 0.31973 0.31982 0.32003 Eigenvalues --- 0.32024 0.32068 0.32077 0.32085 0.32110 Eigenvalues --- 0.32127 0.32131 0.32132 0.32150 0.32194 Eigenvalues --- 0.32294 0.32334 0.32413 0.34245 RFO step: Lambda=-6.92476466D-03 EMin= 2.31025952D-03 Quartic linear search produced a step of 0.10279. Iteration 1 RMS(Cart)= 0.04674168 RMS(Int)= 0.00108810 Iteration 2 RMS(Cart)= 0.00138504 RMS(Int)= 0.00039216 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00039215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91356 0.00061 0.00114 0.00328 0.00473 2.91829 R2 2.89165 -0.00285 -0.00242 -0.01601 -0.01866 2.87299 R3 2.06442 0.00153 0.00008 0.00495 0.00503 2.06945 R4 2.06807 0.00085 -0.00015 0.00247 0.00232 2.07038 R5 2.88114 -0.00111 -0.00008 -0.00061 -0.00047 2.88067 R6 2.07187 0.00087 -0.00015 0.00252 0.00237 2.07423 R7 2.06491 0.00131 -0.00013 0.00394 0.00381 2.06872 R8 2.88861 -0.00088 -0.00057 -0.00248 -0.00278 2.88583 R9 2.07108 0.00082 -0.00009 0.00244 0.00235 2.07343 R10 2.06627 0.00126 -0.00005 0.00396 0.00391 2.07018 R11 2.96471 0.00317 -0.00002 0.01244 0.01215 2.97687 R12 2.07230 0.00085 -0.00037 0.00206 0.00169 2.07399 R13 2.06407 0.00081 0.00030 0.00318 0.00348 2.06755 R14 2.95194 -0.00573 -0.00668 -0.04044 -0.04761 2.90433 R15 2.98081 0.00482 -0.00034 0.01628 0.01583 2.99664 R16 2.92684 0.00404 -0.00201 0.00912 0.00711 2.93395 R17 2.72596 0.01979 -0.01479 0.09462 0.07914 2.80509 R18 4.17649 0.00950 0.01357 0.07335 0.08754 4.26403 R19 2.83588 -0.00052 -0.00015 -0.00134 -0.00136 2.83451 R20 2.05506 0.00199 0.00048 0.00717 0.00766 2.06272 R21 3.80133 0.00764 0.01052 0.05960 0.06992 3.87125 R22 2.89384 0.00031 -0.00031 0.00186 0.00186 2.89570 R23 2.07870 0.00176 0.00053 0.00651 0.00704 2.08574 R24 2.06839 0.00045 -0.00056 0.00045 -0.00011 2.06827 R25 2.92837 0.00098 -0.00001 0.00329 0.00302 2.93139 R26 2.91595 -0.00030 -0.00006 -0.00059 -0.00065 2.91529 R27 2.07387 0.00097 -0.00019 0.00277 0.00258 2.07645 R28 2.91903 0.00126 -0.00053 0.00363 0.00308 2.92211 R29 2.07915 0.00060 -0.00027 0.00146 0.00119 2.08034 R30 2.06785 0.00089 -0.00003 0.00279 0.00276 2.07061 R31 2.07202 0.00032 0.00018 0.00138 0.00155 2.07358 R32 2.90323 -0.00027 0.00015 -0.00125 -0.00110 2.90213 R33 2.06627 0.00138 -0.00016 0.00409 0.00393 2.07020 R34 2.07425 0.00100 -0.00006 0.00308 0.00302 2.07727 R35 2.89886 -0.00118 -0.00008 -0.00403 -0.00393 2.89493 R36 2.89671 -0.00051 0.00011 -0.00167 -0.00153 2.89518 R37 2.07390 0.00114 -0.00007 0.00349 0.00342 2.07731 R38 2.06630 0.00123 -0.00012 0.00369 0.00356 2.06987 R39 2.07642 0.00094 -0.00006 0.00289 0.00283 2.07925 R40 2.06991 0.00114 -0.00014 0.00339 0.00326 2.07316 R41 2.06532 0.00057 -0.00035 0.00120 0.00085 2.06617 R42 2.06181 0.00054 -0.00004 0.00254 0.00250 2.06431 R43 2.06105 0.00050 0.00038 0.00226 0.00264 2.06369 A1 1.97434 0.00069 0.00007 -0.00187 -0.00228 1.97205 A2 1.89612 0.00015 -0.00087 -0.00698 -0.00762 1.88850 A3 1.92658 -0.00076 0.00187 0.00712 0.00903 1.93561 A4 1.90391 -0.00045 -0.00020 -0.00092 -0.00123 1.90268 A5 1.89500 0.00028 -0.00082 0.00349 0.00299 1.89799 A6 1.86465 0.00005 -0.00006 -0.00087 -0.00098 1.86366 A7 1.93375 -0.00079 -0.00137 -0.01172 -0.01307 1.92068 A8 1.91658 -0.00006 0.00068 0.00264 0.00353 1.92010 A9 1.88187 0.00020 -0.00107 -0.00328 -0.00454 1.87733 A10 1.91151 0.00048 0.00155 0.01129 0.01263 1.92413 A11 1.95676 0.00031 0.00055 0.00106 0.00171 1.95847 A12 1.86173 -0.00013 -0.00031 0.00033 -0.00000 1.86173 A13 1.90497 -0.00040 0.00008 0.00355 0.00334 1.90831 A14 1.92918 0.00013 -0.00085 -0.00387 -0.00475 1.92443 A15 1.92417 0.00001 0.00116 0.00167 0.00303 1.92720 A16 1.94234 -0.00005 -0.00055 -0.00284 -0.00316 1.93917 A17 1.90509 0.00036 0.00001 0.00116 0.00109 1.90618 A18 1.85769 -0.00004 0.00019 0.00030 0.00046 1.85815 A19 2.02172 -0.00029 -0.00055 0.00286 0.00178 2.02350 A20 1.89108 0.00035 0.00207 0.00331 0.00553 1.89660 A21 1.93052 -0.00028 0.00072 -0.00032 0.00055 1.93107 A22 1.89757 0.00010 -0.00084 -0.00267 -0.00347 1.89411 A23 1.85989 0.00022 -0.00176 -0.00229 -0.00378 1.85611 A24 1.85604 -0.00009 0.00040 -0.00136 -0.00108 1.85496 A25 1.88655 -0.00055 0.00064 -0.01701 -0.01635 1.87020 A26 1.87739 -0.00033 -0.00135 -0.01398 -0.01507 1.86232 A27 1.87853 0.00025 0.00052 0.00947 0.00984 1.88837 A28 1.95574 0.00074 0.00235 0.01333 0.01519 1.97093 A29 1.90515 -0.00041 -0.00188 -0.00666 -0.00860 1.89655 A30 1.95740 0.00026 -0.00029 0.01352 0.01349 1.97090 A31 2.09387 0.00098 -0.00054 0.00006 -0.00142 2.09245 A32 2.04984 0.00058 0.00197 0.01073 0.01402 2.06385 A33 1.82750 -0.00151 0.00011 -0.00529 -0.00515 1.82235 A34 2.11894 -0.00152 -0.00176 -0.01574 -0.01816 2.10078 A35 1.94020 0.00216 0.00034 0.02994 0.03095 1.97115 A36 2.11055 -0.00113 0.00846 0.01912 0.02626 2.13681 A37 2.00775 0.00219 0.00453 0.02589 0.02965 2.03740 A38 2.02265 -0.00038 -0.00435 -0.00724 -0.01439 2.00826 A39 1.98731 0.00260 -0.00714 -0.02618 -0.03358 1.95372 A40 1.85077 -0.00155 -0.00612 -0.02344 -0.03137 1.81940 A41 1.97313 0.00035 -0.00324 -0.00320 -0.00692 1.96620 A42 1.81673 0.00015 -0.00090 0.00544 0.00473 1.82146 A43 1.93431 -0.00081 0.00201 -0.00768 -0.00550 1.92882 A44 1.90188 -0.00017 0.00133 0.00716 0.00840 1.91028 A45 1.97070 0.00057 0.00175 0.00411 0.00615 1.97685 A46 1.85647 -0.00015 -0.00105 -0.00548 -0.00663 1.84984 A47 1.88899 0.00156 0.00052 0.01758 0.01749 1.90647 A48 1.91747 -0.00147 0.00238 -0.00543 -0.00285 1.91462 A49 1.90251 -0.00006 -0.00202 -0.00767 -0.00948 1.89303 A50 1.95321 0.00046 -0.00003 0.00150 0.00147 1.95468 A51 1.91500 -0.00095 -0.00123 -0.00786 -0.00888 1.90611 A52 1.88623 0.00042 0.00034 0.00141 0.00165 1.88788 A53 1.99781 0.00104 -0.00076 0.01666 0.01555 2.01336 A54 1.95847 0.00087 -0.00148 0.00543 0.00408 1.96255 A55 1.84770 -0.00050 0.00004 -0.00858 -0.00847 1.83923 A56 1.94230 -0.00143 0.00030 -0.00438 -0.00397 1.93834 A57 1.83772 0.00026 0.00188 -0.00294 -0.00126 1.83646 A58 1.86816 -0.00033 0.00037 -0.00900 -0.00861 1.85955 A59 1.92551 -0.00004 -0.00021 0.00015 -0.00003 1.92548 A60 1.91219 0.00001 -0.00016 0.00184 0.00168 1.91387 A61 1.95093 0.00092 -0.00112 0.00389 0.00273 1.95366 A62 1.86251 0.00027 -0.00035 0.00071 0.00035 1.86285 A63 1.91950 -0.00084 0.00073 -0.00524 -0.00444 1.91507 A64 1.89076 -0.00036 0.00117 -0.00150 -0.00039 1.89037 A65 1.90630 0.00052 -0.00037 0.00229 0.00191 1.90822 A66 1.91721 -0.00021 -0.00014 -0.00104 -0.00118 1.91603 A67 1.93364 -0.00033 0.00052 -0.00064 -0.00012 1.93352 A68 1.86155 -0.00012 -0.00028 -0.00160 -0.00187 1.85968 A69 1.93408 -0.00034 0.00004 -0.00316 -0.00310 1.93098 A70 1.90971 0.00049 0.00018 0.00412 0.00428 1.91399 A71 1.92362 0.00052 0.00108 0.00412 0.00506 1.92868 A72 1.91032 -0.00007 -0.00069 -0.00013 -0.00073 1.90958 A73 1.93444 -0.00022 0.00031 -0.00117 -0.00087 1.93357 A74 1.91639 -0.00030 -0.00040 -0.00148 -0.00183 1.91456 A75 1.91597 0.00002 -0.00002 0.00013 0.00014 1.91611 A76 1.86216 0.00003 -0.00033 -0.00170 -0.00206 1.86010 A77 1.96265 0.00023 -0.00051 0.00331 0.00279 1.96544 A78 1.89894 -0.00031 -0.00049 -0.00223 -0.00268 1.89626 A79 1.90244 0.00033 0.00011 0.00098 0.00105 1.90349 A80 1.89877 0.00042 0.00089 0.00364 0.00441 1.90318 A81 1.93898 -0.00072 0.00005 -0.00517 -0.00499 1.93399 A82 1.85877 0.00004 -0.00003 -0.00071 -0.00074 1.85803 A83 1.94626 0.00060 0.00004 0.00272 0.00274 1.94900 A84 1.95401 -0.00020 -0.00296 -0.00816 -0.01113 1.94288 A85 1.90641 0.00092 -0.00068 0.00543 0.00474 1.91115 A86 1.89092 -0.00048 0.00097 -0.00286 -0.00191 1.88901 A87 1.87798 -0.00070 0.00132 -0.00115 0.00015 1.87814 A88 1.88576 -0.00019 0.00158 0.00430 0.00588 1.89164 D1 -0.88726 0.00009 -0.00154 -0.01543 -0.01655 -0.90381 D2 1.22659 0.00014 -0.00003 -0.00717 -0.00697 1.21962 D3 -3.03455 0.00007 -0.00063 -0.00720 -0.00763 -3.04218 D4 1.22951 0.00008 -0.00237 -0.02274 -0.02489 1.20462 D5 -2.93983 0.00013 -0.00086 -0.01448 -0.01531 -2.95514 D6 -0.91779 0.00006 -0.00146 -0.01450 -0.01597 -0.93375 D7 -3.01451 -0.00019 -0.00189 -0.02386 -0.02549 -3.04000 D8 -0.90066 -0.00014 -0.00038 -0.01560 -0.01591 -0.91657 D9 1.12138 -0.00022 -0.00098 -0.01563 -0.01657 1.10482 D10 0.71010 0.00099 0.00481 0.06530 0.07003 0.78013 D11 -2.21820 0.00101 0.00674 0.09256 0.09924 -2.11896 D12 2.90243 0.00332 0.00498 0.10158 0.10690 3.00933 D13 -1.40226 0.00065 0.00602 0.07606 0.08205 -1.32021 D14 1.95262 0.00067 0.00795 0.10333 0.11127 2.06389 D15 0.79006 0.00298 0.00618 0.11234 0.11892 0.90899 D16 2.85496 0.00068 0.00666 0.07568 0.08225 2.93721 D17 -0.07334 0.00070 0.00860 0.10295 0.11146 0.03813 D18 -1.23589 0.00301 0.00683 0.11196 0.11912 -1.11678 D19 1.05276 -0.00049 -0.00139 -0.01966 -0.02086 1.03190 D20 -1.08898 -0.00025 -0.00019 -0.01595 -0.01603 -1.10501 D21 -3.13804 -0.00029 -0.00062 -0.01499 -0.01554 3.12961 D22 -1.06407 -0.00022 -0.00239 -0.02285 -0.02505 -1.08912 D23 3.07737 0.00002 -0.00119 -0.01913 -0.02022 3.05715 D24 1.02831 -0.00002 -0.00162 -0.01818 -0.01973 1.00858 D25 -3.12708 -0.00058 -0.00334 -0.03127 -0.03446 3.12165 D26 1.01436 -0.00034 -0.00214 -0.02756 -0.02963 0.98473 D27 -1.03470 -0.00037 -0.00257 -0.02660 -0.02914 -1.06384 D28 -1.05941 -0.00002 0.00129 0.00781 0.00932 -1.05009 D29 1.07749 0.00018 0.00143 0.00890 0.01037 1.08786 D30 3.10554 0.00012 0.00347 0.00902 0.01261 3.11815 D31 1.07444 -0.00016 -0.00009 0.00349 0.00354 1.07798 D32 -3.07185 0.00004 0.00005 0.00459 0.00459 -3.06725 D33 -1.04380 -0.00002 0.00208 0.00470 0.00683 -1.03697 D34 3.11966 -0.00001 -0.00018 0.00290 0.00290 3.12256 D35 -1.02663 0.00018 -0.00004 0.00400 0.00396 -1.02267 D36 1.00142 0.00013 0.00199 0.00411 0.00619 1.00762 D37 0.81091 0.00035 0.00144 0.02341 0.02474 0.83565 D38 2.92595 0.00073 0.00385 0.02167 0.02531 2.95126 D39 -1.24473 0.00099 0.00304 0.03522 0.03832 -1.20641 D40 -1.32256 0.00001 -0.00024 0.01913 0.01893 -1.30362 D41 0.79249 0.00039 0.00217 0.01739 0.01950 0.81199 D42 2.90499 0.00065 0.00136 0.03094 0.03251 2.93750 D43 2.96652 -0.00004 0.00062 0.02315 0.02372 2.99025 D44 -1.20162 0.00034 0.00303 0.02140 0.02429 -1.17733 D45 0.91088 0.00060 0.00222 0.03495 0.03730 0.94819 D46 -0.63874 -0.00064 -0.00433 -0.05916 -0.06330 -0.70203 D47 2.28094 -0.00039 -0.00591 -0.08414 -0.08908 2.19186 D48 -2.77706 -0.00132 -0.00436 -0.07956 -0.08412 -2.86118 D49 -2.70442 -0.00033 -0.00444 -0.03900 -0.04319 -2.74761 D50 0.21526 -0.00007 -0.00602 -0.06398 -0.06897 0.14629 D51 1.44044 -0.00101 -0.00447 -0.05940 -0.06401 1.37643 D52 1.39974 -0.00087 -0.00438 -0.06093 -0.06510 1.33464 D53 -1.96376 -0.00062 -0.00596 -0.08591 -0.09089 -2.05465 D54 -0.73858 -0.00155 -0.00440 -0.08133 -0.08592 -0.82451 D55 -2.71686 0.00013 0.00148 0.05834 0.06049 -2.65638 D56 1.33111 0.00045 0.00310 0.04504 0.04849 1.37960 D57 -0.70094 0.00068 0.00340 0.05813 0.06172 -0.63921 D58 -0.64575 -0.00032 0.00279 0.03637 0.03960 -0.60615 D59 -2.88097 -0.00000 0.00441 0.02307 0.02760 -2.85337 D60 1.37017 0.00024 0.00471 0.03616 0.04084 1.41101 D61 1.50408 -0.00011 0.00188 0.04777 0.05029 1.55437 D62 -0.73114 0.00020 0.00350 0.03446 0.03829 -0.69285 D63 -2.76319 0.00044 0.00380 0.04756 0.05153 -2.71166 D64 1.19852 0.00012 0.00186 0.02019 0.02184 1.22037 D65 -2.96278 -0.00021 0.00102 0.01264 0.01346 -2.94932 D66 -0.87488 0.00003 0.00063 0.01646 0.01689 -0.85799 D67 -0.84504 0.00085 0.00181 0.03869 0.04042 -0.80462 D68 1.27684 0.00052 0.00097 0.03115 0.03204 1.30888 D69 -2.91845 0.00076 0.00059 0.03497 0.03547 -2.88298 D70 -3.02309 0.00002 0.00036 0.01687 0.01752 -3.00558 D71 -0.90121 -0.00031 -0.00048 0.00932 0.00914 -0.89208 D72 1.18669 -0.00007 -0.00086 0.01314 0.01256 1.19925 D73 2.72805 0.00107 0.00620 0.04925 0.05645 2.78451 D74 0.15702 -0.00011 -0.00526 -0.01716 -0.02347 0.13356 D75 -0.19700 0.00076 0.00800 0.07482 0.08362 -0.11338 D76 -2.76803 -0.00041 -0.00345 0.00841 0.00370 -2.76433 D77 0.59097 -0.00182 -0.00775 -0.06360 -0.07215 0.51882 D78 -1.47030 -0.00190 -0.00707 -0.07393 -0.08159 -1.55189 D79 2.82363 -0.00144 -0.00629 -0.06704 -0.07396 2.74967 D80 -3.12576 0.00015 0.00742 0.01360 0.01984 -3.10592 D81 1.09615 0.00007 0.00810 0.00327 0.01040 1.10655 D82 -0.89310 0.00053 0.00889 0.01016 0.01803 -0.87508 D83 -0.97190 -0.00008 -0.01415 -0.04822 -0.06117 -1.03307 D84 -3.03318 -0.00015 -0.01347 -0.05854 -0.07061 -3.10378 D85 1.26076 0.00030 -0.01269 -0.05166 -0.06298 1.19778 D86 -0.97802 0.00081 0.00700 0.03972 0.04676 -0.93126 D87 -3.11537 0.00016 0.00528 0.03004 0.03545 -3.07992 D88 1.10397 0.00054 0.00465 0.03609 0.04069 1.14466 D89 1.03290 0.00109 0.00484 0.04910 0.05385 1.08675 D90 -1.10445 0.00044 0.00313 0.03942 0.04254 -1.06191 D91 3.11489 0.00083 0.00249 0.04547 0.04778 -3.12051 D92 3.09163 0.00115 0.00545 0.04953 0.05498 -3.13657 D93 0.95428 0.00050 0.00373 0.03985 0.04368 0.99796 D94 -1.10956 0.00088 0.00310 0.04589 0.04892 -1.06065 D95 1.03449 0.00022 -0.00276 -0.02105 -0.02401 1.01048 D96 -3.00531 0.00106 -0.00524 -0.00305 -0.00829 -3.01360 D97 -0.98722 0.00012 -0.00362 -0.01747 -0.02104 -1.00826 D98 -3.13330 -0.00028 0.00051 -0.01512 -0.01476 3.13512 D99 -0.88993 0.00055 -0.00196 0.00289 0.00096 -0.88896 D100 1.12816 -0.00038 -0.00034 -0.01154 -0.01179 1.11638 D101 -1.03960 -0.00008 0.00010 -0.01766 -0.01770 -1.05729 D102 1.20378 0.00075 -0.00238 0.00034 -0.00197 1.20181 D103 -3.06131 -0.00019 -0.00076 -0.01408 -0.01472 -3.07604 D104 3.02246 0.00118 0.00169 0.01404 0.01525 3.03770 D105 0.91779 0.00072 0.00123 0.00886 0.00974 0.92753 D106 -1.10255 0.00066 0.00148 0.01040 0.01152 -1.09103 D107 0.92361 -0.00009 -0.00051 -0.00541 -0.00587 0.91774 D108 -1.18106 -0.00055 -0.00097 -0.01059 -0.01138 -1.19243 D109 3.08180 -0.00062 -0.00072 -0.00906 -0.00960 3.07220 D110 -1.18685 0.00052 0.00080 0.00250 0.00318 -1.18367 D111 2.99166 0.00005 0.00034 -0.00267 -0.00233 2.98934 D112 0.97133 -0.00001 0.00060 -0.00114 -0.00055 0.97078 D113 -0.94076 0.00036 -0.00058 0.02110 0.02039 -0.92037 D114 1.10472 0.00068 -0.00123 0.02316 0.02180 1.12653 D115 -3.08243 0.00082 -0.00058 0.02501 0.02420 -3.05823 D116 3.07819 -0.00058 0.00149 -0.00261 -0.00112 3.07707 D117 -1.15952 -0.00026 0.00084 -0.00055 0.00029 -1.15922 D118 0.93652 -0.00012 0.00149 0.00129 0.00269 0.93921 D119 1.07895 0.00003 -0.00110 0.00826 0.00721 1.08615 D120 3.12443 0.00035 -0.00175 0.01031 0.00862 3.13305 D121 -1.06272 0.00049 -0.00110 0.01216 0.01102 -1.05170 D122 -3.13795 0.00000 0.00009 0.00310 0.00324 -3.13471 D123 1.10919 -0.00003 0.00072 0.00430 0.00506 1.11426 D124 -1.00274 -0.00029 0.00024 0.00025 0.00056 -1.00218 D125 1.00015 0.00001 0.00061 0.00394 0.00455 1.00470 D126 -1.03589 -0.00002 0.00124 0.00514 0.00637 -1.02952 D127 3.13536 -0.00028 0.00076 0.00110 0.00187 3.13723 D128 -1.02940 0.00036 -0.00002 0.00682 0.00678 -1.02262 D129 -3.06545 0.00032 0.00061 0.00802 0.00861 -3.05684 D130 1.10580 0.00006 0.00013 0.00398 0.00410 1.10991 D131 1.01041 -0.00033 -0.00108 -0.00672 -0.00777 1.00265 D132 -1.09894 -0.00024 -0.00082 -0.00741 -0.00823 -1.10717 D133 3.13502 -0.00010 -0.00018 -0.00455 -0.00474 3.13028 D134 3.12934 -0.00013 -0.00116 -0.00640 -0.00752 3.12182 D135 1.01999 -0.00004 -0.00090 -0.00709 -0.00798 1.01200 D136 -1.02923 0.00010 -0.00026 -0.00423 -0.00450 -1.03373 D137 -1.10595 -0.00018 -0.00136 -0.00771 -0.00905 -1.11500 D138 3.06788 -0.00009 -0.00111 -0.00840 -0.00951 3.05837 D139 1.01866 0.00005 -0.00046 -0.00554 -0.00602 1.01264 D140 -0.97801 0.00018 0.00180 0.00735 0.00909 -0.96892 D141 1.12675 0.00023 0.00146 0.00914 0.01053 1.13729 D142 -3.11571 0.00012 0.00199 0.00749 0.00940 -3.10631 D143 1.12770 0.00023 0.00137 0.00886 0.01022 1.13793 D144 -3.05071 0.00027 0.00104 0.01066 0.01167 -3.03905 D145 -1.00999 0.00016 0.00156 0.00901 0.01053 -0.99946 D146 -3.11354 0.00010 0.00072 0.00601 0.00674 -3.10680 D147 -1.00877 0.00015 0.00038 0.00780 0.00818 -1.00059 D148 1.03195 0.00003 0.00091 0.00615 0.00704 1.03899 Item Value Threshold Converged? Maximum Force 0.019785 0.000450 NO RMS Force 0.001677 0.000300 NO Maximum Displacement 0.248465 0.001800 NO RMS Displacement 0.046845 0.001200 NO Predicted change in Energy=-4.540790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061953 -0.050243 -0.065543 2 6 0 -0.032337 0.016508 1.474421 3 6 0 1.364550 0.083159 2.081065 4 6 0 2.088516 1.318043 1.549069 5 6 0 2.286936 1.381109 -0.012402 6 6 0 0.931149 1.048806 -0.655430 7 6 0 0.318490 1.978155 -1.637456 8 6 0 0.901178 3.326632 -1.940713 9 6 0 2.422989 3.364969 -1.765570 10 6 0 2.787554 2.847554 -0.349351 11 6 0 4.294321 3.038340 -0.058931 12 1 0 4.526195 2.730112 0.966660 13 1 0 4.882868 2.393257 -0.723404 14 6 0 4.741153 4.491363 -0.277040 15 1 0 5.812928 4.576627 -0.066920 16 1 0 4.228401 5.149640 0.438565 17 6 0 4.433528 4.945779 -1.707316 18 6 0 2.938305 4.798845 -2.007216 19 1 0 2.373377 5.488982 -1.362852 20 1 0 2.717976 5.089124 -3.041990 21 1 0 5.014934 4.339414 -2.416315 22 1 0 4.741755 5.985765 -1.859515 23 1 0 2.248016 3.507529 0.347244 24 1 0 2.876688 2.706327 -2.519051 25 1 0 0.429428 4.000503 -1.204807 26 1 0 0.570274 3.675087 -2.924062 27 1 0 -0.760198 1.897054 -1.783478 28 35 0 1.101398 0.517595 -2.841820 29 6 0 3.310072 0.285204 -0.415748 30 1 0 2.892112 -0.718735 -0.302273 31 1 0 3.633206 0.405738 -1.452262 32 1 0 4.188967 0.351981 0.228980 33 1 0 1.537541 2.212417 1.866950 34 1 0 3.086550 1.399807 1.989862 35 1 0 1.923212 -0.832488 1.850072 36 1 0 1.304478 0.143015 3.173268 37 1 0 -0.620105 0.892680 1.777173 38 1 0 -0.587582 -0.865286 1.809911 39 1 0 0.481776 -1.023533 -0.340704 40 1 0 -0.933015 0.005187 -0.520853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544291 0.000000 3 C 2.514455 1.524386 0.000000 4 C 2.930211 2.489494 1.527116 0.000000 5 C 2.646157 3.074379 2.630223 1.575290 0.000000 6 C 1.520321 2.555427 2.934061 2.504357 1.536903 7 C 2.578977 3.695256 4.302633 3.704414 2.621459 8 C 3.952701 4.846804 5.187439 4.197950 3.069816 9 C 4.486453 5.266722 5.165963 3.910065 2.651002 10 C 3.988318 4.392352 3.946359 2.536151 1.585754 11 C 5.239497 5.495689 4.679341 3.226555 2.603492 12 H 5.359597 5.329323 4.271330 2.876703 2.791532 13 H 5.444695 5.885458 5.057684 3.758806 2.875558 14 C 6.524250 6.773341 6.032774 4.521185 3.970755 15 H 7.381168 7.572155 6.677811 5.205865 4.758878 16 H 6.682230 6.750995 6.047204 4.526971 4.263154 17 C 6.838591 7.373271 6.885894 5.409584 4.493046 18 C 5.962982 6.619460 6.436493 5.048296 4.010546 19 H 6.140742 6.617065 6.488545 5.094817 4.325021 20 H 6.505904 7.327593 7.289523 5.974538 4.807658 21 H 7.023335 7.700667 7.188006 5.780733 4.687466 22 H 7.845526 8.339012 7.859672 6.359698 5.535415 23 H 4.196071 4.319463 3.938649 2.502733 2.156971 24 H 4.641241 5.625422 5.507144 4.370143 2.896084 25 H 4.223920 4.823245 5.197786 4.187123 3.425403 26 H 4.723093 5.752825 6.211611 5.279168 4.084976 27 H 2.723820 3.831467 4.768591 4.422250 3.562013 28 Br 3.018377 4.490699 4.949018 4.571107 3.186968 29 C 3.284121 3.849238 3.171743 2.533665 1.552580 30 H 2.917657 3.499946 2.942240 2.867350 2.204452 31 H 3.858077 4.706716 4.211325 3.496620 2.199316 32 H 4.157015 4.413963 3.388188 2.662293 2.176026 33 H 3.321374 2.727749 2.146977 1.097510 2.187380 34 H 3.933894 3.450601 2.169600 1.094100 2.156106 35 H 2.783124 2.164736 1.097211 2.177777 2.915668 36 H 3.474351 2.165447 1.095490 2.152540 3.556205 37 H 2.179429 1.097637 2.164839 2.751290 3.448483 38 H 2.145581 1.094720 2.187211 3.463591 4.077986 39 H 1.095107 2.154223 2.805178 3.411134 3.024680 40 H 1.095600 2.189170 3.472011 3.890735 3.538329 6 7 8 9 10 6 C 0.000000 7 C 1.484391 0.000000 8 C 2.615596 1.499960 0.000000 9 C 2.970288 2.523605 1.532336 0.000000 10 C 2.602964 2.917421 2.514033 1.551225 0.000000 11 C 3.952845 4.407149 3.890711 2.553661 1.546314 12 H 4.287461 5.005161 4.685019 3.505937 2.183701 13 H 4.174717 4.673473 4.266953 2.842769 2.176383 14 C 5.148836 5.265633 4.343940 2.976301 2.554190 15 H 6.051746 6.277538 5.403598 3.980604 3.496047 16 H 5.374527 5.445694 4.478251 3.361960 2.827800 17 C 5.344112 5.073974 3.892764 2.558246 2.992632 18 C 4.463048 3.867356 2.514303 1.542706 2.564913 19 H 4.721825 4.077238 2.679002 2.162423 2.859347 20 H 5.021214 4.172335 2.760425 2.165405 3.504252 21 H 5.532279 5.314014 4.263204 2.844501 3.385144 22 H 6.351701 5.972899 4.672003 3.500582 3.993477 23 H 2.963919 3.162450 2.661099 2.124835 1.100870 24 H 3.163161 2.802110 2.149859 1.098811 2.176118 25 H 3.044019 2.071082 1.103725 2.166252 2.760771 26 H 3.489165 2.144371 1.094483 2.206996 3.497181 27 H 2.202877 1.091544 2.197404 3.505393 3.942932 28 Br 2.256429 2.048579 2.956818 3.318502 3.805816 29 C 2.509943 3.648043 4.168761 3.477627 2.615927 30 H 2.663513 3.959730 4.797218 4.363251 3.568133 31 H 2.889566 3.673437 4.029167 3.212451 2.809628 32 H 3.446901 4.594411 4.936159 4.021816 2.919985 33 H 2.843256 3.717771 4.018051 3.912492 2.622580 34 H 3.430237 4.599356 4.892640 4.290157 2.767181 35 H 3.286488 4.757910 5.719518 5.562490 4.373473 36 H 3.952058 5.242421 6.037455 6.002014 4.682189 37 H 2.889346 3.703905 4.696925 5.284285 4.467190 38 H 3.471051 4.559656 5.818571 6.304178 5.462522 39 H 2.143730 3.273891 4.654015 5.005747 4.505775 40 H 2.140644 2.589531 4.051205 4.909198 4.685200 11 12 13 14 15 11 C 0.000000 12 H 1.095722 0.000000 13 H 1.097290 1.759830 0.000000 14 C 1.535743 2.166795 2.149737 0.000000 15 H 2.161610 2.476608 2.462333 1.095500 0.000000 16 H 2.170124 2.494330 3.062050 1.099243 1.759144 17 C 2.524852 3.473891 2.772248 1.531933 2.174837 18 C 2.955329 3.955375 3.349082 2.517601 3.475282 19 H 3.375778 4.203881 4.036081 2.789372 3.787128 20 H 3.948319 4.990378 4.162968 3.477861 4.323474 21 H 2.787352 3.777993 2.582811 2.162069 2.492533 22 H 3.482760 4.316597 3.770513 2.176572 2.519222 23 H 2.138336 2.485589 3.054560 2.751980 3.744743 24 H 2.858690 3.856374 2.710557 3.418947 4.258224 25 H 4.144416 4.807563 4.759004 4.437643 5.532520 26 H 4.741619 5.628500 5.008438 5.006922 6.038332 27 H 5.461204 6.016909 5.763174 6.266152 7.302922 28 Br 4.928831 5.579335 4.722850 5.967977 6.809869 29 C 2.945475 3.060650 2.648062 4.445110 4.980189 30 H 4.017589 4.021811 3.718193 5.528536 6.052059 31 H 3.051072 3.471502 2.458277 4.393293 4.905780 32 H 2.703797 2.512648 2.356978 4.206596 4.535685 33 H 3.462803 3.163951 4.234838 4.478104 5.254358 34 H 2.888089 2.211161 3.402282 4.175437 4.664298 35 H 4.924405 4.499784 5.078167 6.388176 6.932768 36 H 5.269646 4.684191 5.749132 6.528666 7.105058 37 H 5.668043 5.524264 6.227948 6.775943 7.639114 38 H 6.524097 6.307827 6.852855 7.838653 8.608336 39 H 5.577966 5.670659 5.584848 6.968531 7.736791 40 H 6.061223 6.280198 6.290342 7.237500 8.161609 16 17 18 19 20 16 H 0.000000 17 C 2.165282 0.000000 18 C 2.787338 1.532065 0.000000 19 H 2.607944 2.158228 1.100290 0.000000 20 H 3.794643 2.178308 1.097071 1.760153 0.000000 21 H 3.070088 1.099268 2.165831 3.067427 2.495907 22 H 2.498762 1.095326 2.164030 2.470361 2.509561 23 H 2.574256 3.326597 2.772631 2.620363 3.769512 24 H 4.067481 2.845665 2.155087 3.055043 2.444663 25 H 4.295740 4.144742 2.752395 2.453465 3.130143 26 H 5.182997 4.244981 2.776870 2.996460 2.574108 27 H 6.356328 6.022899 4.706312 4.785203 4.885781 28 Br 6.480348 5.656766 4.732852 5.340409 4.853068 29 C 5.023537 4.965004 4.800410 5.371565 5.506848 30 H 6.064020 6.036293 5.775176 6.318993 6.423987 31 H 5.141410 4.617093 4.482215 5.237799 5.029811 32 H 4.802397 4.991196 5.132185 5.676185 5.941682 33 H 4.231819 5.351018 4.864248 4.676122 5.810901 34 H 4.215637 5.296924 5.249007 5.335791 6.250316 35 H 6.564458 7.234990 6.900797 7.105387 7.722009 36 H 6.410477 7.528453 7.154268 7.092129 8.067924 37 H 6.589506 7.355848 6.499386 6.320339 7.209526 38 H 7.826469 8.446947 7.686659 7.694831 8.361977 39 H 7.263093 7.288118 6.535433 6.858264 7.047135 40 H 7.350244 7.390327 6.338418 6.458575 6.747761 21 22 23 24 25 21 H 0.000000 22 H 1.759297 0.000000 23 H 3.998140 4.150925 0.000000 24 H 2.692512 3.829906 3.041842 0.000000 25 H 4.754943 4.792294 2.441137 3.064509 0.000000 26 H 4.522625 4.886077 3.680264 2.534182 1.755441 27 H 6.302202 6.855277 4.022805 3.797753 2.484867 28 Br 5.486631 6.642139 4.519355 2.836615 3.906662 29 C 4.831712 6.052320 3.477571 3.236285 4.766988 30 H 5.878811 7.127167 4.324124 4.079877 5.399128 31 H 4.279296 5.703634 3.844228 2.646332 4.821594 32 H 4.855865 6.033814 3.706584 3.849246 5.431537 33 H 5.912929 6.196102 2.119338 4.612404 3.723017 34 H 5.636874 6.211958 2.800683 4.699079 4.902023 35 H 7.383046 8.257954 4.604318 5.702769 5.909440 36 H 7.913322 8.442837 4.494066 6.437772 5.900293 37 H 7.824256 8.241029 4.136212 5.828758 4.433090 38 H 8.737166 9.423557 5.413088 6.595264 5.813668 39 H 7.322491 8.341731 4.911558 4.938892 5.098073 40 H 7.599762 8.352386 4.810296 5.079645 4.276282 26 27 28 29 30 26 H 0.000000 27 H 2.496495 0.000000 28 Br 3.202907 2.547260 0.000000 29 C 5.028861 4.586485 3.289083 0.000000 30 H 5.618753 4.730295 3.344318 1.093371 0.000000 31 H 4.715549 4.651422 2.890231 1.092385 1.770913 32 H 5.837778 5.561607 4.357788 1.092057 1.763660 33 H 5.101843 4.324891 5.023461 3.473720 3.889993 34 H 5.971197 5.411360 5.297573 2.660689 3.127285 35 H 6.703808 5.277668 4.950955 2.882110 2.363112 36 H 7.084633 5.648794 6.030160 4.113838 3.916960 37 H 5.591101 3.702247 4.943618 4.541390 4.388214 38 H 6.660790 4.535721 5.138445 4.633454 4.073213 39 H 5.362705 3.486248 3.002430 3.117320 2.429835 40 H 4.637182 2.281063 3.128624 4.253616 3.899159 31 32 33 34 35 31 H 0.000000 32 H 1.771534 0.000000 33 H 4.321235 3.629632 0.000000 34 H 3.624255 2.326794 1.753531 0.000000 35 H 3.919527 3.027301 3.069280 2.521118 0.000000 36 H 5.185318 4.127078 2.458294 2.481079 1.756498 37 H 5.362557 5.080987 2.530850 3.747226 3.074083 38 H 5.483824 5.176534 3.740543 4.319985 2.511330 39 H 3.634541 3.994977 4.057062 4.253112 2.629399 40 H 4.677429 5.188180 4.083762 4.940198 3.805394 36 37 38 39 40 36 H 0.000000 37 H 2.493010 0.000000 38 H 2.540730 1.758572 0.000000 39 H 3.792845 3.061278 2.407014 0.000000 40 H 4.321100 2.483240 2.511874 1.758509 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 2.719786 0.429003 0.482445 2 6 0 2.921783 1.883483 0.960483 3 6 0 2.098730 2.835366 0.100102 4 6 0 0.622733 2.455402 0.195722 5 6 0 0.252955 1.001562 -0.285061 6 6 0 1.254673 0.038472 0.371512 7 6 0 0.772464 -1.114964 1.171809 8 6 0 -0.677517 -1.317729 1.497880 9 6 0 -1.609463 -0.746764 0.423855 10 6 0 -1.243983 0.738826 0.167444 11 6 0 -2.271566 1.409382 -0.773575 12 1 0 -2.039493 2.473445 -0.894070 13 1 0 -2.208288 0.957254 -1.771383 14 6 0 -3.710105 1.247440 -0.260851 15 1 0 -4.401030 1.730273 -0.960576 16 1 0 -3.823221 1.768290 0.700531 17 6 0 -4.062575 -0.233501 -0.089396 18 6 0 -3.077597 -0.912250 0.867861 19 1 0 -3.193119 -0.475400 1.871083 20 1 0 -3.303784 -1.981216 0.966423 21 1 0 -4.031012 -0.732279 -1.068485 22 1 0 -5.084655 -0.348722 0.287187 23 1 0 -1.344593 1.234177 1.145411 24 1 0 -1.465041 -1.319750 -0.502544 25 1 0 -0.825164 -0.767198 2.443039 26 1 0 -0.875577 -2.369375 1.727456 27 1 0 1.472526 -1.538118 1.894527 28 35 0 1.287978 -1.995679 -0.604496 29 6 0 0.439160 0.938197 -1.825132 30 1 0 1.494671 0.985236 -2.106458 31 1 0 0.015755 0.020147 -2.238917 32 1 0 -0.064506 1.789166 -2.288556 33 1 0 0.296826 2.571675 1.237256 34 1 0 0.008858 3.140926 -0.396115 35 1 0 2.447766 2.805830 -0.939692 36 1 0 2.228051 3.868140 0.441796 37 1 0 2.630558 1.976302 2.014703 38 1 0 3.993320 2.101893 0.910311 39 1 0 3.192691 0.322864 -0.499571 40 1 0 3.222374 -0.276351 1.153431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5467688 0.3677811 0.2653688 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 1649.2002519899 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-13362/556292/Gau-18864.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.000364 0.000399 0.001810 Ang= 0.22 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) = -3157.50779048 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -0.000728255 0.001367345 -0.007142334 2 6 -0.000749146 0.001062360 0.000988867 3 6 0.000431634 -0.000196470 -0.000288697 4 6 -0.001367536 -0.000058085 0.002725495 5 6 -0.002573073 0.000823482 -0.005649549 6 6 0.000075833 0.008129388 0.007242965 7 6 -0.003984919 -0.000716681 0.000256657 8 6 0.002699239 -0.002324541 0.006193178 9 6 0.000465681 0.000453837 0.000779365 10 6 0.000692601 -0.000492311 -0.001261853 11 6 -0.000284209 -0.000106230 -0.001082305 12 1 0.000000096 0.000006200 0.000126323 13 1 0.000069460 -0.000082374 -0.000069296 14 6 -0.000037360 -0.000146463 0.000180180 15 1 0.000081966 -0.000025277 -0.000123101 16 1 0.000085841 0.000026676 0.000093143 17 6 -0.000028838 -0.000049113 -0.000253176 18 6 -0.000180832 -0.000378080 0.001045189 19 1 0.000199407 0.000218645 -0.000008229 20 1 0.000043741 -0.000096349 -0.000094635 21 1 0.000033087 0.000214435 -0.000190807 22 1 -0.000036502 0.000115026 0.000161741 23 1 0.000171362 0.000310610 0.000113393 24 1 0.000485148 0.000414772 -0.000522810 25 1 0.000197839 0.000853211 -0.000822805 26 1 0.000199110 -0.001613580 -0.001069900 27 1 0.000789121 -0.002119117 0.002825886 28 35 0.000482867 -0.002982044 -0.004878462 29 6 0.001393469 -0.000589223 0.000948788 30 1 0.000293519 -0.000083023 -0.000334313 31 1 -0.000111134 -0.000294735 -0.000130004 32 1 0.000134512 -0.000391669 -0.000457648 33 1 -0.000549686 -0.000394048 0.000172921 34 1 0.000049443 0.000426058 -0.000372655 35 1 -0.000046768 -0.000076024 0.000486545 36 1 -0.000210776 0.000357305 -0.000013191 37 1 0.000341757 0.000104335 -0.000023322 38 1 0.000113142 -0.000131250 -0.000312384 39 1 0.001138926 0.000079923 0.001070307 40 1 0.000220236 -0.001616922 -0.000309469 ------------------------------------------------------------------- Cartesian Forces: Max 0.008129388 RMS 0.001731868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006417439 RMS 0.000858195 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 Update second derivatives using D2CorX and points 5 6 DE= -4.02D-03 DEPred=-4.54D-03 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 5.31D-01 DXNew= 2.4000D+00 1.5922D+00 Trust test= 8.85D-01 RLast= 5.31D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00380 0.00468 0.00474 0.00540 Eigenvalues --- 0.00607 0.00616 0.00851 0.01477 0.01662 Eigenvalues --- 0.01850 0.02260 0.02474 0.02727 0.03089 Eigenvalues --- 0.03134 0.03531 0.03548 0.03678 0.04154 Eigenvalues --- 0.04174 0.04270 0.04461 0.04680 0.04702 Eigenvalues --- 0.04712 0.04807 0.04855 0.04871 0.05105 Eigenvalues --- 0.05263 0.05349 0.05363 0.05518 0.05582 Eigenvalues --- 0.05778 0.05817 0.06041 0.06341 0.06787 Eigenvalues --- 0.06860 0.07277 0.07790 0.07931 0.07988 Eigenvalues --- 0.08026 0.08187 0.08289 0.08298 0.08381 Eigenvalues --- 0.08513 0.08549 0.08820 0.09512 0.10167 Eigenvalues --- 0.11186 0.11228 0.11957 0.12012 0.12642 Eigenvalues --- 0.13523 0.14286 0.14813 0.15045 0.15871 Eigenvalues --- 0.16000 0.16058 0.16291 0.17122 0.17730 Eigenvalues --- 0.19536 0.19881 0.20138 0.22412 0.23923 Eigenvalues --- 0.25775 0.26772 0.26966 0.27122 0.27740 Eigenvalues --- 0.27853 0.28034 0.28526 0.28676 0.28720 Eigenvalues --- 0.28834 0.28875 0.29507 0.30352 0.31576 Eigenvalues --- 0.31867 0.31883 0.31897 0.31910 0.31930 Eigenvalues --- 0.31958 0.31963 0.31975 0.31985 0.32003 Eigenvalues --- 0.32015 0.32069 0.32083 0.32098 0.32104 Eigenvalues --- 0.32126 0.32131 0.32133 0.32150 0.32229 Eigenvalues --- 0.32305 0.32396 0.33018 0.34434 RFO step: Lambda=-3.12242713D-03 EMin= 2.33195275D-03 Quartic linear search produced a step of 0.18143. Iteration 1 RMS(Cart)= 0.06570419 RMS(Int)= 0.00168443 Iteration 2 RMS(Cart)= 0.00235049 RMS(Int)= 0.00032413 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00032412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91829 0.00108 0.00086 0.00463 0.00586 2.92415 R2 2.87299 -0.00264 -0.00339 -0.01710 -0.02102 2.85198 R3 2.06945 0.00010 0.00091 0.00059 0.00150 2.07095 R4 2.07038 -0.00015 0.00042 -0.00088 -0.00046 2.06993 R5 2.88067 0.00020 -0.00008 0.00324 0.00371 2.88438 R6 2.07423 -0.00011 0.00043 -0.00069 -0.00026 2.07397 R7 2.06872 -0.00005 0.00069 -0.00033 0.00037 2.06909 R8 2.88583 -0.00051 -0.00050 0.00032 0.00034 2.88617 R9 2.07343 -0.00006 0.00043 -0.00048 -0.00005 2.07338 R10 2.07018 0.00002 0.00071 -0.00006 0.00065 2.07083 R11 2.97687 0.00251 0.00221 0.01478 0.01668 2.99354 R12 2.07399 0.00000 0.00031 -0.00046 -0.00016 2.07384 R13 2.06755 -0.00007 0.00063 -0.00036 0.00027 2.06782 R14 2.90433 -0.00234 -0.00864 -0.02010 -0.02962 2.87470 R15 2.99664 -0.00118 0.00287 0.00089 0.00348 3.00012 R16 2.93395 0.00208 0.00129 0.01046 0.01175 2.94570 R17 2.80509 -0.00642 0.01436 -0.03894 -0.02474 2.78036 R18 4.26403 0.00335 0.01588 0.05621 0.07211 4.33614 R19 2.83451 -0.00018 -0.00025 -0.00223 -0.00218 2.83233 R20 2.06272 -0.00100 0.00139 -0.00263 -0.00124 2.06148 R21 3.87125 0.00253 0.01269 0.03234 0.04515 3.91640 R22 2.89570 -0.00010 0.00034 0.00113 0.00183 2.89753 R23 2.08574 -0.00011 0.00128 0.00066 0.00194 2.08768 R24 2.06827 0.00039 -0.00002 0.00031 0.00029 2.06857 R25 2.93139 -0.00288 0.00055 -0.00983 -0.00972 2.92168 R26 2.91529 -0.00004 -0.00012 -0.00162 -0.00179 2.91350 R27 2.07645 0.00031 0.00047 0.00078 0.00125 2.07770 R28 2.92211 -0.00014 0.00056 -0.00101 -0.00054 2.92158 R29 2.08034 0.00017 0.00022 0.00014 0.00035 2.08069 R30 2.07061 0.00012 0.00050 0.00015 0.00065 2.07127 R31 2.07358 0.00013 0.00028 0.00008 0.00036 2.07394 R32 2.90213 -0.00016 -0.00020 0.00057 0.00043 2.90256 R33 2.07020 0.00005 0.00071 0.00006 0.00077 2.07097 R34 2.07727 0.00004 0.00055 0.00002 0.00057 2.07783 R35 2.89493 -0.00009 -0.00071 0.00072 0.00031 2.89524 R36 2.89518 -0.00021 -0.00028 0.00002 -0.00016 2.89502 R37 2.07731 0.00002 0.00062 0.00005 0.00067 2.07798 R38 2.06987 0.00008 0.00065 0.00007 0.00072 2.07058 R39 2.07925 0.00003 0.00051 0.00000 0.00052 2.07976 R40 2.07316 0.00005 0.00059 0.00001 0.00060 2.07376 R41 2.06617 -0.00007 0.00015 -0.00093 -0.00078 2.06539 R42 2.06431 0.00006 0.00045 -0.00078 -0.00032 2.06398 R43 2.06369 -0.00019 0.00048 -0.00083 -0.00035 2.06334 A1 1.97205 -0.00102 -0.00041 -0.01638 -0.01821 1.95384 A2 1.88850 0.00022 -0.00138 -0.00595 -0.00701 1.88148 A3 1.93561 -0.00004 0.00164 0.00851 0.01055 1.94617 A4 1.90268 0.00007 -0.00022 -0.00261 -0.00307 1.89961 A5 1.89799 0.00098 0.00054 0.01513 0.01654 1.91453 A6 1.86366 -0.00018 -0.00018 0.00192 0.00156 1.86522 A7 1.92068 0.00025 -0.00237 -0.00226 -0.00484 1.91584 A8 1.92010 -0.00011 0.00064 -0.00040 0.00052 1.92063 A9 1.87733 -0.00014 -0.00082 -0.00260 -0.00358 1.87375 A10 1.92413 -0.00003 0.00229 0.00317 0.00511 1.92924 A11 1.95847 -0.00016 0.00031 -0.00096 -0.00022 1.95825 A12 1.86173 0.00019 -0.00000 0.00306 0.00302 1.86475 A13 1.90831 -0.00040 0.00061 0.00452 0.00428 1.91259 A14 1.92443 0.00006 -0.00086 -0.00007 -0.00078 1.92366 A15 1.92720 0.00015 0.00055 -0.00204 -0.00115 1.92605 A16 1.93917 0.00025 -0.00057 0.00015 0.00003 1.93920 A17 1.90618 0.00003 0.00020 -0.00171 -0.00145 1.90473 A18 1.85815 -0.00008 0.00008 -0.00108 -0.00114 1.85701 A19 2.02350 -0.00012 0.00032 0.00242 0.00177 2.02527 A20 1.89660 -0.00034 0.00100 -0.00556 -0.00446 1.89214 A21 1.93107 0.00038 0.00010 0.00622 0.00679 1.93786 A22 1.89411 0.00014 -0.00063 -0.00203 -0.00244 1.89166 A23 1.85611 -0.00010 -0.00069 -0.00230 -0.00262 1.85349 A24 1.85496 0.00005 -0.00020 0.00121 0.00087 1.85583 A25 1.87020 -0.00112 -0.00297 -0.02308 -0.02656 1.84364 A26 1.86232 0.00002 -0.00273 -0.00141 -0.00339 1.85893 A27 1.88837 0.00080 0.00178 0.00651 0.00823 1.89659 A28 1.97093 0.00070 0.00276 0.01064 0.01302 1.98395 A29 1.89655 0.00024 -0.00156 0.00574 0.00434 1.90088 A30 1.97090 -0.00067 0.00245 -0.00007 0.00222 1.97311 A31 2.09245 0.00201 -0.00026 -0.00511 -0.00777 2.08467 A32 2.06385 -0.00357 0.00254 0.00229 0.00658 2.07043 A33 1.82235 -0.00232 -0.00093 -0.03430 -0.03429 1.78806 A34 2.10078 0.00176 -0.00329 0.01194 0.00862 2.10940 A35 1.97115 0.00012 0.00562 0.00686 0.01270 1.98385 A36 2.13681 -0.00249 0.00476 -0.01044 -0.00648 2.13033 A37 2.03740 -0.00200 0.00538 -0.01447 -0.00889 2.02851 A38 2.00826 0.00414 -0.00261 0.01928 0.01652 2.02478 A39 1.95372 -0.00142 -0.00609 -0.01425 -0.02003 1.93369 A40 1.81940 -0.00078 -0.00569 0.00089 -0.00497 1.81443 A41 1.96620 0.00209 -0.00126 0.01050 0.00915 1.97536 A42 1.82146 0.00050 0.00086 0.01693 0.01740 1.83886 A43 1.92882 -0.00190 -0.00100 -0.02386 -0.02469 1.90413 A44 1.91028 -0.00070 0.00152 0.00661 0.00781 1.91809 A45 1.97685 -0.00047 0.00112 -0.00949 -0.00846 1.96839 A46 1.84984 0.00047 -0.00120 0.00161 0.00061 1.85045 A47 1.90647 -0.00148 0.00317 -0.00023 0.00271 1.90919 A48 1.91462 0.00120 -0.00052 0.00757 0.00724 1.92186 A49 1.89303 -0.00002 -0.00172 -0.00107 -0.00265 1.89038 A50 1.95468 0.00005 0.00027 -0.00715 -0.00701 1.94767 A51 1.90611 0.00067 -0.00161 0.00301 0.00138 1.90749 A52 1.88788 -0.00039 0.00030 -0.00201 -0.00166 1.88622 A53 2.01336 -0.00071 0.00282 0.00382 0.00592 2.01927 A54 1.96255 0.00069 0.00074 0.00624 0.00748 1.97003 A55 1.83923 -0.00020 -0.00154 -0.00269 -0.00403 1.83520 A56 1.93834 0.00010 -0.00072 -0.00665 -0.00732 1.93102 A57 1.83646 -0.00005 -0.00023 -0.00331 -0.00352 1.83294 A58 1.85955 0.00016 -0.00156 0.00205 0.00040 1.85995 A59 1.92548 0.00003 -0.00000 0.00024 0.00029 1.92577 A60 1.91387 -0.00011 0.00030 0.00102 0.00137 1.91524 A61 1.95366 0.00013 0.00049 -0.00215 -0.00184 1.95182 A62 1.86285 0.00003 0.00006 0.00055 0.00059 1.86344 A63 1.91507 -0.00013 -0.00080 -0.00220 -0.00281 1.91226 A64 1.89037 0.00004 -0.00007 0.00272 0.00255 1.89292 A65 1.90822 0.00018 0.00035 0.00134 0.00170 1.90991 A66 1.91603 -0.00005 -0.00021 -0.00272 -0.00285 1.91318 A67 1.93352 -0.00019 -0.00002 0.00340 0.00321 1.93673 A68 1.85968 -0.00003 -0.00034 -0.00073 -0.00110 1.85859 A69 1.93098 0.00002 -0.00056 -0.00102 -0.00153 1.92945 A70 1.91399 0.00008 0.00078 -0.00046 0.00036 1.91435 A71 1.92868 -0.00054 0.00092 0.00205 0.00285 1.93153 A72 1.90958 0.00032 -0.00013 0.00138 0.00128 1.91086 A73 1.93357 0.00005 -0.00016 -0.00150 -0.00161 1.93196 A74 1.91456 0.00003 -0.00033 -0.00165 -0.00191 1.91264 A75 1.91611 0.00028 0.00003 0.00053 0.00056 1.91667 A76 1.86010 -0.00011 -0.00037 -0.00095 -0.00135 1.85875 A77 1.96544 0.00018 0.00051 -0.00215 -0.00178 1.96366 A78 1.89626 0.00015 -0.00049 0.00335 0.00289 1.89915 A79 1.90349 -0.00011 0.00019 -0.00090 -0.00068 1.90281 A80 1.90318 -0.00019 0.00080 0.00172 0.00242 1.90560 A81 1.93399 -0.00008 -0.00091 -0.00252 -0.00325 1.93074 A82 1.85803 0.00005 -0.00013 0.00080 0.00065 1.85868 A83 1.94900 0.00038 0.00050 0.00254 0.00301 1.95201 A84 1.94288 -0.00007 -0.00202 -0.00308 -0.00510 1.93778 A85 1.91115 0.00081 0.00086 0.00648 0.00733 1.91848 A86 1.88901 -0.00041 -0.00035 -0.00511 -0.00546 1.88355 A87 1.87814 -0.00042 0.00003 -0.00036 -0.00037 1.87777 A88 1.89164 -0.00033 0.00107 -0.00057 0.00051 1.89215 D1 -0.90381 0.00006 -0.00300 -0.02720 -0.02939 -0.93320 D2 1.21962 0.00011 -0.00126 -0.02498 -0.02583 1.19379 D3 -3.04218 0.00020 -0.00138 -0.02301 -0.02396 -3.06614 D4 1.20462 -0.00035 -0.00452 -0.04501 -0.04914 1.15547 D5 -2.95514 -0.00030 -0.00278 -0.04278 -0.04558 -3.00072 D6 -0.93375 -0.00021 -0.00290 -0.04081 -0.04371 -0.97747 D7 -3.04000 -0.00046 -0.00463 -0.04145 -0.04554 -3.08554 D8 -0.91657 -0.00040 -0.00289 -0.03923 -0.04198 -0.95855 D9 1.10482 -0.00032 -0.00301 -0.03726 -0.04011 1.06471 D10 0.78013 0.00113 0.01271 0.09544 0.10798 0.88811 D11 -2.11896 0.00000 0.01801 0.05214 0.07006 -2.04890 D12 3.00933 0.00070 0.01940 0.06927 0.08889 3.09822 D13 -1.32021 0.00147 0.01489 0.11538 0.13031 -1.18990 D14 2.06389 0.00034 0.02019 0.07208 0.09239 2.15628 D15 0.90899 0.00103 0.02158 0.08921 0.11122 1.02021 D16 2.93721 0.00110 0.01492 0.10621 0.12098 3.05819 D17 0.03813 -0.00003 0.02022 0.06291 0.08306 0.12118 D18 -1.11678 0.00067 0.02161 0.08004 0.10189 -1.01489 D19 1.03190 0.00001 -0.00378 -0.02397 -0.02750 1.00440 D20 -1.10501 -0.00009 -0.00291 -0.02710 -0.02986 -1.13487 D21 3.12961 -0.00011 -0.00282 -0.02448 -0.02730 3.10231 D22 -1.08912 0.00001 -0.00454 -0.02406 -0.02831 -1.11744 D23 3.05715 -0.00009 -0.00367 -0.02719 -0.03067 3.02648 D24 1.00858 -0.00012 -0.00358 -0.02457 -0.02811 0.98047 D25 3.12165 -0.00012 -0.00625 -0.02941 -0.03541 3.08624 D26 0.98473 -0.00021 -0.00538 -0.03253 -0.03777 0.94696 D27 -1.06384 -0.00024 -0.00529 -0.02992 -0.03520 -1.09904 D28 -1.05009 0.00026 0.00169 0.02041 0.02235 -1.02775 D29 1.08786 0.00009 0.00188 0.01506 0.01686 1.10472 D30 3.11815 0.00017 0.00229 0.01675 0.01910 3.13725 D31 1.07798 0.00023 0.00064 0.02346 0.02428 1.10226 D32 -3.06725 0.00006 0.00083 0.01811 0.01879 -3.04846 D33 -1.03697 0.00015 0.00124 0.01980 0.02103 -1.01594 D34 3.12256 0.00030 0.00053 0.02118 0.02202 -3.13861 D35 -1.02267 0.00013 0.00072 0.01583 0.01653 -1.00614 D36 1.00762 0.00021 0.00112 0.01752 0.01877 1.02638 D37 0.83565 -0.00009 0.00449 0.02955 0.03360 0.86925 D38 2.95126 0.00014 0.00459 0.02889 0.03304 2.98430 D39 -1.20641 -0.00019 0.00695 0.03162 0.03832 -1.16809 D40 -1.30362 0.00034 0.00344 0.03676 0.04015 -1.26347 D41 0.81199 0.00057 0.00354 0.03610 0.03959 0.85158 D42 2.93750 0.00023 0.00590 0.03883 0.04487 2.98238 D43 2.99025 0.00025 0.00430 0.03747 0.04158 3.03183 D44 -1.17733 0.00048 0.00441 0.03681 0.04103 -1.13630 D45 0.94819 0.00015 0.00677 0.03954 0.04631 0.99450 D46 -0.70203 -0.00110 -0.01148 -0.08931 -0.10064 -0.80267 D47 2.19186 -0.00069 -0.01616 -0.04650 -0.06220 2.12966 D48 -2.86118 0.00037 -0.01526 -0.04140 -0.05638 -2.91756 D49 -2.74761 -0.00081 -0.00784 -0.07895 -0.08687 -2.83448 D50 0.14629 -0.00040 -0.01251 -0.03614 -0.04843 0.09785 D51 1.37643 0.00066 -0.01161 -0.03104 -0.04261 1.33382 D52 1.33464 -0.00063 -0.01181 -0.09101 -0.10288 1.23176 D53 -2.05465 -0.00022 -0.01649 -0.04820 -0.06445 -2.11910 D54 -0.82451 0.00084 -0.01559 -0.04310 -0.05863 -0.88313 D55 -2.65638 0.00119 0.01097 0.07363 0.08516 -2.57122 D56 1.37960 0.00105 0.00880 0.07382 0.08316 1.46276 D57 -0.63921 0.00063 0.01120 0.06982 0.08131 -0.55790 D58 -0.60615 0.00023 0.00718 0.05050 0.05778 -0.54837 D59 -2.85337 0.00009 0.00501 0.05069 0.05578 -2.79758 D60 1.41101 -0.00033 0.00741 0.04670 0.05393 1.46494 D61 1.55437 0.00058 0.00912 0.06659 0.07597 1.63034 D62 -0.69285 0.00044 0.00695 0.06678 0.07398 -0.61887 D63 -2.71166 0.00001 0.00935 0.06278 0.07212 -2.63953 D64 1.22037 -0.00016 0.00396 -0.01242 -0.00894 1.21143 D65 -2.94932 -0.00047 0.00244 -0.01935 -0.01739 -2.96671 D66 -0.85799 -0.00040 0.00306 -0.01778 -0.01522 -0.87321 D67 -0.80462 0.00060 0.00733 0.00830 0.01576 -0.78886 D68 1.30888 0.00029 0.00581 0.00137 0.00730 1.31618 D69 -2.88298 0.00036 0.00643 0.00294 0.00948 -2.87350 D70 -3.00558 -0.00001 0.00318 -0.00996 -0.00641 -3.01198 D71 -0.89208 -0.00032 0.00166 -0.01690 -0.01486 -0.90694 D72 1.19925 -0.00025 0.00228 -0.01533 -0.01269 1.18656 D73 2.78451 0.00141 0.01024 0.04896 0.05912 2.84363 D74 0.13356 0.00105 -0.00426 0.05653 0.05202 0.18557 D75 -0.11338 0.00024 0.01517 0.00791 0.02300 -0.09037 D76 -2.76433 -0.00011 0.00067 0.01547 0.01590 -2.74843 D77 0.51882 0.00068 -0.01309 0.01127 -0.00200 0.51682 D78 -1.55189 0.00013 -0.01480 -0.01255 -0.02750 -1.57938 D79 2.74967 0.00017 -0.01342 -0.01266 -0.02603 2.72364 D80 -3.10592 -0.00052 0.00360 -0.00472 -0.00143 -3.10735 D81 1.10655 -0.00107 0.00189 -0.02853 -0.02692 1.07963 D82 -0.87508 -0.00103 0.00327 -0.02865 -0.02545 -0.90053 D83 -1.03307 0.00035 -0.01110 -0.00049 -0.01146 -1.04453 D84 -3.10378 -0.00020 -0.01281 -0.02431 -0.03695 -3.14073 D85 1.19778 -0.00017 -0.01143 -0.02443 -0.03549 1.16229 D86 -0.93126 -0.00085 0.00848 0.00253 0.01133 -0.91993 D87 -3.07992 -0.00072 0.00643 0.00665 0.01356 -3.06636 D88 1.14466 -0.00091 0.00738 0.00540 0.01300 1.15766 D89 1.08675 0.00056 0.00977 0.03382 0.04369 1.13044 D90 -1.06191 0.00069 0.00772 0.03795 0.04592 -1.01599 D91 -3.12051 0.00050 0.00867 0.03670 0.04536 -3.07515 D92 -3.13657 0.00038 0.00998 0.03435 0.04437 -3.09220 D93 0.99796 0.00052 0.00793 0.03848 0.04659 1.04455 D94 -1.06065 0.00032 0.00887 0.03722 0.04603 -1.01462 D95 1.01048 -0.00121 -0.00436 -0.04367 -0.04807 0.96241 D96 -3.01360 -0.00077 -0.00150 -0.03761 -0.03902 -3.05262 D97 -1.00826 -0.00056 -0.00382 -0.04022 -0.04393 -1.05219 D98 3.13512 -0.00069 -0.00268 -0.03898 -0.04169 3.09343 D99 -0.88896 -0.00025 0.00017 -0.03291 -0.03264 -0.92160 D100 1.11638 -0.00004 -0.00214 -0.03552 -0.03755 1.07883 D101 -1.05729 -0.00071 -0.00321 -0.04401 -0.04726 -1.10455 D102 1.20181 -0.00027 -0.00036 -0.03795 -0.03821 1.16360 D103 -3.07604 -0.00006 -0.00267 -0.04055 -0.04312 -3.11915 D104 3.03770 -0.00043 0.00277 0.02249 0.02484 3.06254 D105 0.92753 -0.00040 0.00177 0.01941 0.02095 0.94847 D106 -1.09103 -0.00049 0.00209 0.01712 0.01896 -1.07206 D107 0.91774 0.00059 -0.00107 0.02231 0.02109 0.93883 D108 -1.19243 0.00061 -0.00206 0.01922 0.01720 -1.17523 D109 3.07220 0.00053 -0.00174 0.01693 0.01521 3.08741 D110 -1.18367 -0.00001 0.00058 0.02430 0.02476 -1.15891 D111 2.98934 0.00001 -0.00042 0.02122 0.02087 3.01021 D112 0.97078 -0.00007 -0.00010 0.01893 0.01889 0.98967 D113 -0.92037 -0.00013 0.00370 0.01972 0.02303 -0.89735 D114 1.12653 -0.00014 0.00396 0.02115 0.02474 1.15127 D115 -3.05823 -0.00008 0.00439 0.02387 0.02769 -3.03053 D116 3.07707 0.00016 -0.00020 0.01486 0.01478 3.09185 D117 -1.15922 0.00015 0.00005 0.01629 0.01650 -1.14272 D118 0.93921 0.00022 0.00049 0.01901 0.01945 0.95866 D119 1.08615 0.00008 0.00131 0.02095 0.02232 1.10847 D120 3.13305 0.00007 0.00156 0.02238 0.02404 -3.12609 D121 -1.05170 0.00014 0.00200 0.02510 0.02699 -1.02471 D122 -3.13471 0.00009 0.00059 0.00528 0.00597 -3.12874 D123 1.11426 0.00005 0.00092 0.00695 0.00794 1.12220 D124 -1.00218 0.00011 0.00010 0.00711 0.00730 -0.99489 D125 1.00470 0.00005 0.00083 0.00802 0.00884 1.01354 D126 -1.02952 0.00001 0.00116 0.00968 0.01081 -1.01871 D127 3.13723 0.00007 0.00034 0.00985 0.01017 -3.13579 D128 -1.02262 0.00006 0.00123 0.00703 0.00823 -1.01439 D129 -3.05684 0.00002 0.00156 0.00870 0.01021 -3.04663 D130 1.10991 0.00009 0.00074 0.00886 0.00956 1.11947 D131 1.00265 -0.00022 -0.00141 -0.01860 -0.01993 0.98272 D132 -1.10717 -0.00012 -0.00149 -0.01876 -0.02020 -1.12737 D133 3.13028 -0.00021 -0.00086 -0.01755 -0.01838 3.11191 D134 3.12182 -0.00011 -0.00136 -0.01532 -0.01665 3.10517 D135 1.01200 -0.00001 -0.00145 -0.01547 -0.01692 0.99508 D136 -1.03373 -0.00010 -0.00082 -0.01426 -0.01510 -1.04883 D137 -1.11500 -0.00009 -0.00164 -0.01710 -0.01868 -1.13368 D138 3.05837 0.00002 -0.00172 -0.01725 -0.01895 3.03942 D139 1.01264 -0.00007 -0.00109 -0.01604 -0.01713 0.99551 D140 -0.96892 -0.00010 0.00165 0.00433 0.00605 -0.96287 D141 1.13729 0.00007 0.00191 0.00835 0.01022 1.14750 D142 -3.10631 -0.00003 0.00171 0.00889 0.01057 -3.09574 D143 1.13793 -0.00003 0.00185 0.00630 0.00822 1.14615 D144 -3.03905 0.00014 0.00212 0.01031 0.01239 -3.02666 D145 -0.99946 0.00004 0.00191 0.01086 0.01274 -0.98672 D146 -3.10680 0.00002 0.00122 0.00449 0.00580 -3.10100 D147 -1.00059 0.00018 0.00148 0.00851 0.00997 -0.99063 D148 1.03899 0.00009 0.00128 0.00905 0.01032 1.04931 Item Value Threshold Converged? Maximum Force 0.006417 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.320061 0.001800 NO RMS Displacement 0.065727 0.001200 NO Predicted change in Energy=-1.937307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129424 -0.093716 -0.105896 2 6 0 -0.051423 -0.004942 1.428328 3 6 0 1.311380 0.133315 2.101669 4 6 0 2.028895 1.366513 1.556664 5 6 0 2.284008 1.388447 -0.006618 6 6 0 0.943835 1.056672 -0.645365 7 6 0 0.310251 1.984516 -1.595315 8 6 0 0.886277 3.336139 -1.891496 9 6 0 2.411933 3.386827 -1.747165 10 6 0 2.814286 2.843310 -0.356813 11 6 0 4.335656 2.999132 -0.130178 12 1 0 4.607755 2.659207 0.875693 13 1 0 4.882803 2.363465 -0.838006 14 6 0 4.796285 4.451470 -0.324444 15 1 0 5.879118 4.514529 -0.167877 16 1 0 4.332607 5.091220 0.440224 17 6 0 4.424005 4.962669 -1.719936 18 6 0 2.917158 4.827663 -1.961066 19 1 0 2.379421 5.498057 -1.273571 20 1 0 2.657905 5.150438 -2.977364 21 1 0 4.971958 4.386811 -2.479741 22 1 0 4.727687 6.008230 -1.843016 23 1 0 2.319292 3.511447 0.364920 24 1 0 2.854047 2.750976 -2.527590 25 1 0 0.416671 4.020510 -1.162399 26 1 0 0.542744 3.663551 -2.877914 27 1 0 -0.769572 1.887690 -1.716311 28 35 0 1.087366 0.556000 -2.880061 29 6 0 3.304713 0.264991 -0.361372 30 1 0 2.873132 -0.731184 -0.235148 31 1 0 3.643646 0.355792 -1.395688 32 1 0 4.175345 0.332843 0.294052 33 1 0 1.442915 2.254985 1.824232 34 1 0 3.008745 1.490881 2.027610 35 1 0 1.907395 -0.773772 1.941131 36 1 0 1.191987 0.237169 3.186020 37 1 0 -0.694720 0.847132 1.682582 38 1 0 -0.580871 -0.908570 1.747667 39 1 0 0.651145 -1.031511 -0.328041 40 1 0 -0.835665 -0.136875 -0.622183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547394 0.000000 3 C 2.514340 1.526347 0.000000 4 C 2.916224 2.495011 1.527296 0.000000 5 C 2.617040 3.074872 2.639362 1.584114 0.000000 6 C 1.509200 2.533331 2.921279 2.474326 1.521228 7 C 2.563224 3.637466 4.254044 3.642889 2.602878 8 C 3.940190 4.802430 5.136551 4.132168 3.049577 9 C 4.474125 5.258894 5.158495 3.891488 2.653185 10 C 3.987175 4.417188 3.955620 2.541489 1.587595 11 C 5.220986 5.540746 4.726552 3.291205 2.611290 12 H 5.347668 5.395464 4.330038 2.964001 2.791613 13 H 5.400772 5.923867 5.135203 3.856572 2.897516 14 C 6.518134 6.814109 6.056157 4.551261 3.974249 15 H 7.368768 7.625273 6.723845 5.263864 4.766887 16 H 6.696907 6.794626 6.038960 4.519622 4.255227 17 C 6.827560 7.390411 6.900417 5.422638 4.504454 18 C 5.952570 6.607158 6.412584 5.014280 4.006115 19 H 6.139534 6.594866 6.427550 5.020235 4.301531 20 H 6.491510 7.302638 7.265069 5.938953 4.808088 21 H 7.011449 7.732713 7.244403 5.837499 4.725633 22 H 7.835519 8.348641 7.857882 6.355065 5.539523 23 H 4.244337 4.372198 3.929880 2.470897 2.155555 24 H 4.623899 5.629043 5.537328 4.390757 2.921768 25 H 4.257413 4.809910 5.154117 4.127502 3.427905 26 H 4.687427 5.688110 6.152204 5.210615 4.056160 27 H 2.706955 3.739859 4.688834 4.337673 3.535059 28 Br 3.005957 4.491515 5.004645 4.607378 3.222047 29 C 3.205682 3.813074 3.171322 2.553415 1.558795 30 H 2.819753 3.442034 2.940602 2.885076 2.211816 31 H 3.770329 4.664625 4.209568 3.513597 2.201024 32 H 4.087957 4.389333 3.392578 2.696278 2.186746 33 H 3.311654 2.738075 2.143771 1.097428 2.193248 34 H 3.918327 3.458504 2.174745 1.094242 2.161902 35 H 2.795349 2.165880 1.097185 2.177934 2.934409 36 H 3.474944 2.166603 1.095837 2.151890 3.565233 37 H 2.182443 1.097500 2.170163 2.775552 3.466878 38 H 2.145740 1.094914 2.188940 3.467472 4.069562 39 H 1.095902 2.152272 2.774206 3.346763 2.936962 40 H 1.095359 2.199327 3.478818 3.900417 3.526739 6 7 8 9 10 6 C 0.000000 7 C 1.471301 0.000000 8 C 2.598485 1.498805 0.000000 9 C 2.966293 2.531127 1.533305 0.000000 10 C 2.602676 2.922603 2.513036 1.546084 0.000000 11 C 3.942464 4.402268 3.887677 2.542767 1.546031 12 H 4.278556 5.002962 4.686680 3.497206 2.183918 13 H 4.154550 4.650307 4.245957 2.824719 2.177283 14 C 5.144804 5.274986 4.357497 2.973674 2.552557 15 H 6.044980 6.280990 5.411832 3.973316 3.495979 16 H 5.379578 5.474887 4.516018 3.373221 2.827308 17 C 5.340702 5.080148 3.897505 2.555866 2.990147 18 C 4.454823 3.874691 2.520707 1.541757 2.553794 19 H 4.709719 4.090227 2.699111 2.163941 2.842047 20 H 5.013499 4.176674 2.758524 2.164305 3.494936 21 H 5.539002 5.318341 4.259429 2.844357 3.397760 22 H 6.345851 5.980416 4.679621 3.499094 3.985802 23 H 2.989729 3.195354 2.678745 2.117785 1.101056 24 H 3.172120 2.815581 2.149220 1.099470 2.173104 25 H 3.054433 2.084230 1.104752 2.173609 2.789861 26 H 3.455570 2.125623 1.094639 2.202052 3.491224 27 H 2.184784 1.090886 2.206928 3.517149 3.950377 28 Br 2.294589 2.072471 2.957510 3.324381 3.818484 29 C 2.506223 3.666904 4.197864 3.530345 2.624552 30 H 2.662123 3.974096 4.820187 4.410999 3.577049 31 H 2.888460 3.715389 4.090401 3.290566 2.820434 32 H 3.442251 4.608328 4.961288 4.074679 2.928917 33 H 2.789972 3.612393 3.909651 3.869747 2.642677 34 H 3.405464 4.544352 4.823820 4.266113 2.748154 35 H 3.311938 4.760827 5.711662 5.582891 4.380215 36 H 3.925898 5.166415 5.956361 5.978706 4.687802 37 H 2.854489 3.612231 4.633437 5.278684 4.522939 38 H 3.451595 4.509941 5.780448 6.294534 5.480194 39 H 2.132339 3.289165 4.645002 4.963466 4.437820 40 H 2.142828 2.600078 4.078978 4.922291 4.719541 11 12 13 14 15 11 C 0.000000 12 H 1.096067 0.000000 13 H 1.097480 1.760647 0.000000 14 C 1.535969 2.165197 2.151975 0.000000 15 H 2.163359 2.479440 2.463492 1.095909 0.000000 16 H 2.168456 2.485967 3.062227 1.099543 1.758992 17 C 2.527966 3.475197 2.782833 1.532096 2.174183 18 C 2.950900 3.950636 3.346236 2.520153 3.476606 19 H 3.373252 4.200461 4.035134 2.799539 3.799706 20 H 3.943277 4.985399 4.158635 3.478393 4.321321 21 H 2.801960 3.791596 2.607139 2.163412 2.486759 22 H 3.484562 4.315289 3.783969 2.175838 2.522505 23 H 2.138530 2.494848 3.055565 2.737582 3.736630 24 H 2.829193 3.829654 2.668466 3.393792 4.222490 25 H 4.179370 4.855116 4.774658 4.479834 5.574178 26 H 4.730506 5.623396 4.968657 5.023309 6.045275 27 H 5.460263 6.019084 5.739958 6.284029 7.314575 28 Br 4.907355 5.560782 4.673570 5.954993 6.781355 29 C 2.931181 2.993413 2.668546 4.444407 4.972281 30 H 4.008149 3.967069 3.738859 5.528688 6.046320 31 H 3.011253 3.375559 2.424308 4.387564 4.878519 32 H 2.704583 2.436648 2.430119 4.210842 4.539022 33 H 3.569513 3.328563 4.351104 4.548235 5.362269 34 H 2.948146 2.291011 3.533447 4.182408 4.711862 35 H 4.941820 4.495826 5.139933 6.386052 6.941803 36 H 5.339313 4.782400 5.859696 6.563127 7.177299 37 H 5.763843 5.661354 6.305663 6.868081 7.751732 38 H 6.555050 6.356981 6.873401 7.870036 8.649322 39 H 5.464509 5.543026 5.449115 6.873520 7.623379 40 H 6.067880 6.300201 6.244930 7.270517 8.181092 16 17 18 19 20 16 H 0.000000 17 C 2.165911 0.000000 18 C 2.799849 1.531978 0.000000 19 H 2.630122 2.160140 1.100564 0.000000 20 H 3.806316 2.176119 1.097387 1.761052 0.000000 21 H 3.071019 1.099622 2.164619 3.067730 2.487087 22 H 2.492023 1.095705 2.164645 2.469594 2.511285 23 H 2.560233 3.298861 2.738627 2.575827 3.737888 24 H 4.058424 2.829957 2.153500 3.056843 2.449119 25 H 4.364559 4.154183 2.746234 2.459246 3.097412 26 H 5.235584 4.253563 2.798858 3.051674 2.587397 27 H 6.398866 6.035623 4.721792 4.811125 4.897282 28 Br 6.490308 5.647811 4.737066 5.354824 4.856430 29 C 4.999162 5.016641 4.850484 5.391962 5.579370 30 H 6.040413 6.085209 5.820783 6.334471 6.493039 31 H 5.125380 4.683739 4.565640 5.296798 5.144124 32 H 4.763219 5.055024 5.183821 5.688780 6.017808 33 H 4.279023 5.364660 4.808383 4.581587 5.737175 34 H 4.151488 5.300978 5.201158 5.229847 6.210090 35 H 6.521696 7.255584 6.900930 7.063495 7.736351 36 H 6.400367 7.539542 7.109244 6.998206 8.017258 37 H 6.695503 7.397034 6.493571 6.310332 7.174513 38 H 7.864424 8.458398 7.674326 7.676983 8.338295 39 H 7.185488 7.218174 6.490878 6.820280 7.018724 40 H 7.427835 7.407735 6.365762 6.520241 6.760738 21 22 23 24 25 21 H 0.000000 22 H 1.759002 0.000000 23 H 3.986853 4.112088 0.000000 24 H 2.676527 3.819538 3.038238 0.000000 25 H 4.756071 4.795741 2.492351 3.068593 0.000000 26 H 4.505506 4.907370 3.700706 2.509509 1.756789 27 H 6.308217 6.871299 4.063150 3.812355 2.502581 28 Br 5.470413 6.637334 4.558751 2.839597 3.924668 29 C 4.925099 6.099583 3.469587 3.328021 4.804826 30 H 5.969686 7.172469 4.320503 4.169064 5.428867 31 H 4.380491 5.772807 3.848612 2.764340 4.888553 32 H 4.976262 6.089512 3.681505 3.943965 5.463311 33 H 5.960119 6.190742 2.115734 4.601701 3.618041 34 H 5.705860 6.192168 2.706026 4.728807 4.826389 35 H 7.454346 8.262528 4.584453 5.769702 5.902482 36 H 7.975497 8.431934 4.466578 6.459644 5.815800 37 H 7.871817 8.274616 4.233094 5.826141 4.404479 38 H 8.760477 9.429523 5.464384 6.593084 5.810284 39 H 7.256546 8.274738 4.888904 4.898775 5.125821 40 H 7.592282 8.378761 4.923249 5.058085 4.375389 26 27 28 29 30 26 H 0.000000 27 H 2.495030 0.000000 28 Br 3.154915 2.564358 0.000000 29 C 5.050907 4.590077 3.368249 0.000000 30 H 5.632816 4.724579 3.441129 1.092959 0.000000 31 H 4.770100 4.682522 2.962771 1.092213 1.766936 32 H 5.860953 5.559795 4.434005 1.091873 1.762942 33 H 4.990445 4.191115 5.014313 3.493313 3.899202 34 H 5.904729 5.333862 5.352656 2.701414 3.174277 35 H 6.691435 5.256084 5.068001 2.886702 2.381313 36 H 6.995206 5.532159 6.075354 4.128968 3.932982 37 H 5.501060 3.555395 4.906964 4.529029 4.347222 38 H 6.600212 4.455763 5.132626 4.574173 3.986623 39 H 5.343895 3.530930 3.036986 2.953548 2.244115 40 H 4.629424 2.302249 3.045675 4.168003 3.776000 31 32 33 34 35 31 H 0.000000 32 H 1.771568 0.000000 33 H 4.337976 3.674541 0.000000 34 H 3.662034 2.388981 1.754150 0.000000 35 H 3.927448 3.013480 3.066395 2.519743 0.000000 36 H 5.197764 4.156086 2.447245 2.492853 1.756007 37 H 5.342152 5.090191 2.563513 3.774800 3.076554 38 H 5.415334 5.125982 3.756281 4.326786 2.499414 39 H 3.466921 3.829941 4.007522 4.179692 2.606479 40 H 4.572227 5.115696 4.110701 4.944743 3.807965 36 37 38 39 40 36 H 0.000000 37 H 2.488382 0.000000 38 H 2.554330 1.760592 0.000000 39 H 3.775008 3.063210 2.416928 0.000000 40 H 4.330554 2.509995 2.505319 1.759971 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 2.716504 0.417072 0.375733 2 6 0 2.956638 1.841304 0.931005 3 6 0 2.103418 2.846090 0.161488 4 6 0 0.631268 2.452713 0.264738 5 6 0 0.255531 1.014918 -0.283881 6 6 0 1.250548 0.058896 0.356510 7 6 0 0.789778 -1.069655 1.180396 8 6 0 -0.656152 -1.267025 1.522078 9 6 0 -1.609082 -0.723750 0.450723 10 6 0 -1.250085 0.748325 0.143328 11 6 0 -2.271831 1.364557 -0.839782 12 1 0 -2.042127 2.421891 -1.014837 13 1 0 -2.201448 0.860110 -1.811915 14 6 0 -3.712701 1.229607 -0.325113 15 1 0 -4.403174 1.665978 -1.055759 16 1 0 -3.829895 1.810824 0.600872 17 6 0 -4.065497 -0.237823 -0.061480 18 6 0 -3.070761 -0.865148 0.920314 19 1 0 -3.176651 -0.379455 1.902215 20 1 0 -3.296270 -1.928258 1.072632 21 1 0 -4.049059 -0.795001 -1.009347 22 1 0 -5.083562 -0.326277 0.333853 23 1 0 -1.375885 1.278481 1.100110 24 1 0 -1.483804 -1.326075 -0.460510 25 1 0 -0.809186 -0.723803 2.471797 26 1 0 -0.829920 -2.324073 1.747220 27 1 0 1.509396 -1.469339 1.896242 28 35 0 1.264052 -2.029457 -0.594141 29 6 0 0.463357 1.000374 -1.828692 30 1 0 1.521396 1.055344 -2.097188 31 1 0 0.051233 0.090735 -2.271004 32 1 0 -0.036521 1.860108 -2.279430 33 1 0 0.330070 2.510707 1.318428 34 1 0 -0.003399 3.161244 -0.276139 35 1 0 2.426905 2.894702 -0.885797 36 1 0 2.235885 3.852945 0.573257 37 1 0 2.717157 1.872973 2.001590 38 1 0 4.027234 2.051551 0.839053 39 1 0 3.101370 0.388069 -0.649956 40 1 0 3.272848 -0.335125 0.945376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5429592 0.3673951 0.2649701 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 1646.7083181676 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= 7.21D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556292/Gau-18864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002208 -0.001487 0.002026 Ang= 0.38 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) = -3157.50982108 A.U. after 11 cycles NFock= 11 Conv=0.99D-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 -0.000753287 -0.001131860 -0.004059490 2 6 -0.000908619 0.000184991 0.000829904 3 6 0.000495008 -0.000771467 -0.000611364 4 6 -0.001282828 0.000149654 0.001871198 5 6 0.000966708 0.000252737 -0.003282826 6 6 0.002946329 0.001728101 0.005129058 7 6 -0.002807936 -0.000961225 -0.003981293 8 6 0.000691169 -0.000137244 0.002731525 9 6 -0.000816315 -0.001181268 -0.000308058 10 6 0.000970721 -0.000885099 0.000844538 11 6 -0.000277616 -0.000304162 -0.000020961 12 1 0.000047640 -0.000199153 0.000185894 13 1 -0.000145906 -0.000261442 0.000024603 14 6 0.000008706 0.000147304 0.000400857 15 1 -0.000189586 -0.000173969 -0.000103205 16 1 0.000085162 -0.000011675 -0.000136545 17 6 0.000363237 -0.000128884 -0.000407169 18 6 -0.000791282 0.000191593 0.000016505 19 1 0.000182568 -0.000067506 -0.000055569 20 1 -0.000030219 0.000051519 0.000124202 21 1 -0.000069260 0.000197558 0.000117030 22 1 -0.000164248 -0.000106190 0.000149241 23 1 0.000533852 0.000230520 0.000143935 24 1 0.000168190 0.000419953 -0.000088583 25 1 0.000541207 -0.000390177 -0.000805243 26 1 0.000335778 0.000423588 -0.000674146 27 1 0.000469455 -0.000870520 0.001331162 28 35 -0.000396211 0.000978873 -0.001334688 29 6 -0.000655687 0.000569135 0.001021370 30 1 0.000315941 0.000188988 0.000107431 31 1 -0.000239782 0.000215419 -0.000447854 32 1 -0.000101105 0.000269611 -0.000118138 33 1 -0.000153390 0.000041736 -0.000150620 34 1 0.000477199 0.000384032 -0.000479836 35 1 -0.000188249 0.000044195 0.000288759 36 1 -0.000184891 0.000425209 -0.000170593 37 1 0.000341928 0.000161991 0.000170276 38 1 0.000098265 0.000265572 0.000192533 39 1 -0.000092610 0.000501876 0.000954107 40 1 0.000209966 -0.000442316 0.000602049 ------------------------------------------------------------------- Cartesian Forces: Max 0.005129058 RMS 0.001034747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002307346 RMS 0.000415418 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= -2.03D-03 DEPred=-1.94D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.47D-01 DXNew= 2.6777D+00 1.6423D+00 Trust test= 1.05D+00 RLast= 5.47D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00228 0.00374 0.00468 0.00477 0.00546 Eigenvalues --- 0.00599 0.00609 0.00914 0.01482 0.01644 Eigenvalues --- 0.01842 0.02272 0.02481 0.02714 0.03090 Eigenvalues --- 0.03119 0.03506 0.03566 0.03698 0.04135 Eigenvalues --- 0.04198 0.04258 0.04425 0.04674 0.04705 Eigenvalues --- 0.04708 0.04804 0.04865 0.04877 0.05098 Eigenvalues --- 0.05316 0.05334 0.05368 0.05518 0.05535 Eigenvalues --- 0.05784 0.05802 0.05972 0.06297 0.06838 Eigenvalues --- 0.06892 0.07258 0.07831 0.07895 0.08017 Eigenvalues --- 0.08058 0.08170 0.08176 0.08277 0.08333 Eigenvalues --- 0.08489 0.08565 0.08827 0.09623 0.10102 Eigenvalues --- 0.11159 0.11612 0.11909 0.12028 0.12623 Eigenvalues --- 0.13455 0.13673 0.14677 0.15057 0.15867 Eigenvalues --- 0.15992 0.16103 0.16259 0.17064 0.18028 Eigenvalues --- 0.19154 0.19971 0.20141 0.22512 0.24268 Eigenvalues --- 0.25956 0.26740 0.27023 0.27159 0.27666 Eigenvalues --- 0.27923 0.28299 0.28519 0.28727 0.28738 Eigenvalues --- 0.28869 0.28946 0.29441 0.30343 0.31386 Eigenvalues --- 0.31866 0.31883 0.31897 0.31910 0.31931 Eigenvalues --- 0.31958 0.31963 0.31976 0.31985 0.32003 Eigenvalues --- 0.32009 0.32071 0.32080 0.32085 0.32109 Eigenvalues --- 0.32126 0.32131 0.32135 0.32202 0.32263 Eigenvalues --- 0.32328 0.32416 0.32549 0.34235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-9.06785242D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.66006 -0.66006 Iteration 1 RMS(Cart)= 0.05608858 RMS(Int)= 0.00113209 Iteration 2 RMS(Cart)= 0.00153333 RMS(Int)= 0.00034075 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00034075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92415 0.00128 0.00387 0.00324 0.00743 2.93158 R2 2.85198 0.00060 -0.01387 0.00778 -0.00665 2.84533 R3 2.07095 -0.00067 0.00099 -0.00253 -0.00154 2.06942 R4 2.06993 -0.00045 -0.00030 -0.00110 -0.00140 2.06853 R5 2.88438 0.00002 0.00245 -0.00009 0.00298 2.88736 R6 2.07397 -0.00004 -0.00017 0.00055 0.00038 2.07435 R7 2.06909 -0.00021 0.00024 -0.00023 0.00001 2.06910 R8 2.88617 -0.00012 0.00022 0.00074 0.00150 2.88767 R9 2.07338 -0.00018 -0.00003 -0.00016 -0.00019 2.07318 R10 2.07083 -0.00011 0.00043 0.00009 0.00052 2.07135 R11 2.99354 0.00084 0.01101 -0.00171 0.00904 3.00258 R12 2.07384 0.00008 -0.00010 0.00086 0.00075 2.07459 R13 2.06782 0.00026 0.00018 0.00181 0.00199 2.06980 R14 2.87470 -0.00094 -0.01955 0.00200 -0.01851 2.85619 R15 3.00012 -0.00231 0.00230 -0.01061 -0.00875 2.99137 R16 2.94570 -0.00147 0.00775 -0.01214 -0.00439 2.94131 R17 2.78036 0.00040 -0.01633 0.02272 0.00647 2.78683 R18 4.33614 0.00174 0.04760 -0.00748 0.04009 4.37623 R19 2.83233 0.00041 -0.00144 0.00145 0.00045 2.83278 R20 2.06148 -0.00054 -0.00082 -0.00031 -0.00113 2.06035 R21 3.91640 -0.00080 0.02980 -0.02534 0.00454 3.92095 R22 2.89753 -0.00020 0.00121 -0.00222 -0.00071 2.89682 R23 2.08768 -0.00100 0.00128 -0.00399 -0.00271 2.08497 R24 2.06857 0.00063 0.00019 0.00279 0.00298 2.07155 R25 2.92168 -0.00002 -0.00641 0.00297 -0.00396 2.91771 R26 2.91350 -0.00003 -0.00118 -0.00075 -0.00199 2.91151 R27 2.07770 -0.00011 0.00082 -0.00046 0.00036 2.07806 R28 2.92158 -0.00070 -0.00035 -0.00350 -0.00394 2.91763 R29 2.08069 -0.00001 0.00023 0.00017 0.00041 2.08110 R30 2.07127 0.00024 0.00043 0.00140 0.00183 2.07309 R31 2.07394 0.00006 0.00024 0.00063 0.00087 2.07481 R32 2.90256 -0.00008 0.00028 0.00066 0.00100 2.90356 R33 2.07097 -0.00021 0.00051 -0.00044 0.00007 2.07104 R34 2.07783 -0.00014 0.00037 -0.00018 0.00019 2.07803 R35 2.89524 0.00026 0.00020 0.00216 0.00276 2.89801 R36 2.89502 0.00031 -0.00011 0.00193 0.00192 2.89694 R37 2.07798 -0.00022 0.00044 -0.00055 -0.00011 2.07788 R38 2.07058 -0.00016 0.00047 -0.00023 0.00024 2.07082 R39 2.07976 -0.00016 0.00034 -0.00032 0.00002 2.07978 R40 2.07376 -0.00009 0.00039 0.00004 0.00043 2.07419 R41 2.06539 -0.00028 -0.00051 -0.00046 -0.00098 2.06441 R42 2.06398 0.00037 -0.00021 0.00244 0.00222 2.06621 R43 2.06334 -0.00013 -0.00023 0.00036 0.00012 2.06346 A1 1.95384 -0.00086 -0.01202 -0.00664 -0.02004 1.93381 A2 1.88148 -0.00000 -0.00463 -0.00017 -0.00453 1.87696 A3 1.94617 -0.00024 0.00696 -0.00672 0.00078 1.94695 A4 1.89961 0.00045 -0.00203 0.00762 0.00527 1.90488 A5 1.91453 0.00072 0.01092 0.00266 0.01438 1.92891 A6 1.86522 -0.00003 0.00103 0.00408 0.00484 1.87006 A7 1.91584 0.00010 -0.00319 -0.00064 -0.00407 1.91177 A8 1.92063 0.00012 0.00035 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A27 1.89659 0.00056 0.00543 0.00292 0.00827 1.90486 A28 1.98395 0.00047 0.00860 0.00532 0.01343 1.99738 A29 1.90088 0.00015 0.00286 0.00052 0.00367 1.90455 A30 1.97311 -0.00052 0.00146 -0.00602 -0.00478 1.96834 A31 2.08467 0.00081 -0.00513 0.00480 -0.00260 2.08208 A32 2.07043 -0.00175 0.00434 -0.00970 -0.00349 2.06694 A33 1.78806 -0.00008 -0.02263 0.01799 -0.00368 1.78438 A34 2.10940 0.00100 0.00569 0.00159 0.00726 2.11666 A35 1.98385 0.00001 0.00838 -0.00024 0.00830 1.99215 A36 2.13033 -0.00178 -0.00428 -0.01113 -0.01625 2.11408 A37 2.02851 -0.00053 -0.00587 -0.00528 -0.01067 2.01785 A38 2.02478 0.00205 0.01090 0.00740 0.01836 2.04314 A39 1.93369 -0.00093 -0.01322 0.00465 -0.00807 1.92562 A40 1.81443 0.00007 -0.00328 0.01016 0.00683 1.82126 A41 1.97536 0.00028 0.00604 -0.00617 -0.00012 1.97524 A42 1.83886 0.00025 0.01149 -0.00064 0.01046 1.84932 A43 1.90413 0.00009 -0.01629 0.01287 -0.00333 1.90080 A44 1.91809 -0.00015 0.00516 0.00004 0.00483 1.92292 A45 1.96839 -0.00048 -0.00558 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A64 1.89292 0.00036 0.00169 0.00327 0.00482 1.89774 A65 1.90991 -0.00012 0.00112 -0.00188 -0.00072 1.90919 A66 1.91318 0.00002 -0.00188 0.00046 -0.00132 1.91186 A67 1.93673 0.00013 0.00212 0.00223 0.00412 1.94085 A68 1.85859 0.00006 -0.00072 0.00056 -0.00020 1.85839 A69 1.92945 0.00007 -0.00101 0.00012 -0.00082 1.92863 A70 1.91435 -0.00016 0.00024 -0.00157 -0.00127 1.91308 A71 1.93153 -0.00001 0.00188 0.00195 0.00363 1.93516 A72 1.91086 0.00009 0.00084 0.00010 0.00100 1.91186 A73 1.93196 -0.00008 -0.00106 -0.00152 -0.00252 1.92943 A74 1.91264 0.00001 -0.00126 0.00061 -0.00057 1.91207 A75 1.91667 -0.00003 0.00037 -0.00173 -0.00133 1.91534 A76 1.85875 0.00002 -0.00089 0.00055 -0.00037 1.85839 A77 1.96366 -0.00013 -0.00117 -0.00379 -0.00516 1.95851 A78 1.89915 0.00010 0.00191 -0.00001 0.00196 1.90111 A79 1.90281 0.00005 -0.00045 0.00241 0.00200 1.90481 A80 1.90560 -0.00005 0.00160 -0.00020 0.00126 1.90685 A81 1.93074 0.00007 -0.00215 0.00151 -0.00038 1.93035 A82 1.85868 -0.00003 0.00043 0.00027 0.00067 1.85935 A83 1.95201 0.00040 0.00199 0.00302 0.00500 1.95701 A84 1.93778 -0.00054 -0.00337 -0.00469 -0.00806 1.92972 A85 1.91848 -0.00025 0.00484 -0.00476 0.00007 1.91855 A86 1.88355 0.00011 -0.00361 0.00328 -0.00032 1.88322 A87 1.87777 0.00001 -0.00024 0.00143 0.00116 1.87893 A88 1.89215 0.00030 0.00033 0.00204 0.00237 1.89452 D1 -0.93320 0.00001 -0.01940 -0.00466 -0.02325 -0.95645 D2 1.19379 -0.00015 -0.01705 -0.01080 -0.02742 1.16637 D3 -3.06614 0.00004 -0.01582 -0.00733 -0.02268 -3.08883 D4 1.15547 0.00005 -0.03244 0.00066 -0.03141 1.12407 D5 -3.00072 -0.00011 -0.03008 -0.00548 -0.03558 -3.03630 D6 -0.97747 0.00008 -0.02885 -0.00201 -0.03084 -1.00831 D7 -3.08554 -0.00012 -0.03006 0.00173 -0.02785 -3.11339 D8 -0.95855 -0.00028 -0.02771 -0.00440 -0.03202 -0.99057 D9 1.06471 -0.00009 -0.02648 -0.00093 -0.02728 1.03742 D10 0.88811 0.00029 0.07127 -0.00478 0.06632 0.95443 D11 -2.04890 -0.00016 0.04624 0.01291 0.05907 -1.98983 D12 3.09822 0.00080 0.05867 0.01385 0.07246 -3.11251 D13 -1.18990 0.00052 0.08601 -0.00545 0.08070 -1.10920 D14 2.15628 0.00008 0.06098 0.01224 0.07345 2.22973 D15 1.02021 0.00103 0.07341 0.01318 0.08685 1.10705 D16 3.05819 -0.00010 0.07985 -0.01620 0.06350 3.12169 D17 0.12118 -0.00055 0.05482 0.00149 0.05625 0.17744 D18 -1.01489 0.00041 0.06725 0.00243 0.06965 -0.94524 D19 1.00440 0.00029 -0.01815 0.01157 -0.00631 0.99809 D20 -1.13487 -0.00008 -0.01971 0.00384 -0.01572 -1.15059 D21 3.10231 -0.00014 -0.01802 0.00229 -0.01572 3.08659 D22 -1.11744 0.00023 -0.01869 0.01420 -0.00419 -1.12162 D23 3.02648 -0.00014 -0.02024 0.00648 -0.01360 3.01288 D24 0.98047 -0.00020 -0.01855 0.00493 -0.01359 0.96688 D25 3.08624 0.00041 -0.02337 0.01849 -0.00463 3.08161 D26 0.94696 0.00004 -0.02493 0.01077 -0.01404 0.93293 D27 -1.09904 -0.00002 -0.02324 0.00921 -0.01403 -1.11307 D28 -1.02775 -0.00008 0.01475 -0.00321 0.01173 -1.01602 D29 1.10472 -0.00022 0.01113 -0.00539 0.00560 1.11032 D30 3.13725 0.00006 0.01261 -0.00081 0.01179 -3.13415 D31 1.10226 0.00009 0.01603 0.00309 0.01929 1.12154 D32 -3.04846 -0.00005 0.01240 0.00091 0.01316 -3.03531 D33 -1.01594 0.00023 0.01388 0.00549 0.01935 -0.99659 D34 -3.13861 0.00018 0.01453 0.00495 0.01978 -3.11883 D35 -1.00614 0.00004 0.01091 0.00277 0.01365 -0.99250 D36 1.02638 0.00032 0.01239 0.00735 0.01983 1.04622 D37 0.86925 -0.00012 0.02218 -0.00710 0.01462 0.88387 D38 2.98430 0.00010 0.02181 -0.00208 0.01916 3.00346 D39 -1.16809 -0.00036 0.02530 -0.01004 0.01490 -1.15319 D40 -1.26347 -0.00000 0.02650 -0.00729 0.01919 -1.24428 D41 0.85158 0.00021 0.02613 -0.00228 0.02373 0.87531 D42 2.98238 -0.00025 0.02962 -0.01023 0.01946 3.00184 D43 3.03183 0.00025 0.02745 -0.00476 0.02254 3.05437 D44 -1.13630 0.00047 0.02708 0.00026 0.02707 -1.10923 D45 0.99450 0.00001 0.03057 -0.00770 0.02281 1.01731 D46 -0.80267 -0.00025 -0.06642 0.00807 -0.05833 -0.86099 D47 2.12966 -0.00012 -0.04106 -0.01136 -0.05219 2.07747 D48 -2.91756 -0.00084 -0.03721 -0.02155 -0.05851 -2.97607 D49 -2.83448 0.00006 -0.05734 0.00911 -0.04849 -2.88297 D50 0.09785 0.00018 -0.03197 -0.01033 -0.04236 0.05550 D51 1.33382 -0.00054 -0.02812 -0.02052 -0.04868 1.28514 D52 1.23176 0.00027 -0.06791 0.01265 -0.05547 1.17628 D53 -2.11910 0.00039 -0.04254 -0.00678 -0.04934 -2.16844 D54 -0.88313 -0.00032 -0.03870 -0.01698 -0.05566 -0.93879 D55 -2.57122 0.00060 0.05621 0.01842 0.07510 -2.49612 D56 1.46276 0.00029 0.05489 0.02215 0.07767 1.54043 D57 -0.55790 0.00041 0.05367 0.02510 0.07902 -0.47888 D58 -0.54837 0.00022 0.03814 0.02089 0.05902 -0.48935 D59 -2.79758 -0.00009 0.03682 0.02462 0.06159 -2.73599 D60 1.46494 0.00003 0.03560 0.02756 0.06294 1.52788 D61 1.63034 0.00039 0.05014 0.02098 0.07120 1.70154 D62 -0.61887 0.00008 0.04883 0.02471 0.07377 -0.54510 D63 -2.63953 0.00019 0.04761 0.02766 0.07512 -2.56441 D64 1.21143 -0.00004 -0.00590 -0.04779 -0.05418 1.15725 D65 -2.96671 -0.00001 -0.01148 -0.04480 -0.05678 -3.02349 D66 -0.87321 -0.00015 -0.01004 -0.04836 -0.05891 -0.93212 D67 -0.78886 0.00005 0.01040 -0.05172 -0.04126 -0.83013 D68 1.31618 0.00008 0.00482 -0.04872 -0.04386 1.27232 D69 -2.87350 -0.00006 0.00626 -0.05229 -0.04599 -2.91950 D70 -3.01198 -0.00031 -0.00423 -0.05463 -0.05839 -3.07037 D71 -0.90694 -0.00027 -0.00981 -0.05163 -0.06099 -0.96793 D72 1.18656 -0.00041 -0.00837 -0.05520 -0.06312 1.12344 D73 2.84363 0.00017 0.03902 -0.02891 0.00976 2.85339 D74 0.18557 0.00017 0.03433 -0.01059 0.02337 0.20894 D75 -0.09037 -0.00025 0.01518 -0.01132 0.00359 -0.08679 D76 -2.74843 -0.00025 0.01049 0.00700 0.01719 -2.73124 D77 0.51682 0.00028 -0.00132 0.02411 0.02262 0.53944 D78 -1.57938 0.00014 -0.01815 0.02797 0.00981 -1.56957 D79 2.72364 -0.00008 -0.01718 0.02342 0.00639 2.73003 D80 -3.10735 -0.00038 -0.00094 0.00258 0.00120 -3.10615 D81 1.07963 -0.00052 -0.01777 0.00644 -0.01160 1.06803 D82 -0.90053 -0.00074 -0.01680 0.00189 -0.01503 -0.91556 D83 -1.04453 0.00043 -0.00756 0.02454 0.01681 -1.02772 D84 -3.14073 0.00029 -0.02439 0.02840 0.00401 -3.13673 D85 1.16229 0.00007 -0.02342 0.02385 0.00058 1.16287 D86 -0.91993 -0.00054 0.00748 -0.02088 -0.01305 -0.93297 D87 -3.06636 -0.00018 0.00895 -0.01682 -0.00729 -3.07365 D88 1.15766 -0.00013 0.00858 -0.01332 -0.00450 1.15316 D89 1.13044 -0.00015 0.02884 -0.02554 0.00336 1.13380 D90 -1.01599 0.00022 0.03031 -0.02149 0.00911 -1.00688 D91 -3.07515 0.00026 0.02994 -0.01798 0.01190 -3.06325 D92 -3.09220 -0.00049 0.02928 -0.02951 -0.00025 -3.09246 D93 1.04455 -0.00013 0.03075 -0.02546 0.00550 1.05005 D94 -1.01462 -0.00008 0.03038 -0.02195 0.00829 -1.00632 D95 0.96241 -0.00008 -0.03173 -0.00259 -0.03445 0.92796 D96 -3.05262 -0.00025 -0.02575 -0.00984 -0.03554 -3.08816 D97 -1.05219 -0.00007 -0.02899 -0.01006 -0.03901 -1.09120 D98 3.09343 -0.00021 -0.02752 -0.00527 -0.03288 3.06055 D99 -0.92160 -0.00039 -0.02154 -0.01252 -0.03397 -0.95557 D100 1.07883 -0.00021 -0.02478 -0.01274 -0.03744 1.04139 D101 -1.10455 -0.00026 -0.03119 -0.00929 -0.04062 -1.14518 D102 1.16360 -0.00044 -0.02522 -0.01655 -0.04171 1.12189 D103 -3.11915 -0.00026 -0.02846 -0.01677 -0.04518 3.11885 D104 3.06254 0.00006 0.01640 0.01207 0.02793 3.09047 D105 0.94847 0.00014 0.01383 0.01479 0.02834 0.97681 D106 -1.07206 0.00009 0.01252 0.01316 0.02537 -1.04670 D107 0.93883 -0.00003 0.01392 0.00896 0.02264 0.96148 D108 -1.17523 0.00005 0.01135 0.01168 0.02305 -1.15218 D109 3.08741 0.00001 0.01004 0.01005 0.02008 3.10749 D110 -1.15891 -0.00010 0.01635 0.01031 0.02646 -1.13245 D111 3.01021 -0.00002 0.01378 0.01303 0.02687 3.03708 D112 0.98967 -0.00006 0.01247 0.01140 0.02390 1.01357 D113 -0.89735 -0.00004 0.01520 -0.00130 0.01338 -0.88396 D114 1.15127 -0.00015 0.01633 -0.00325 0.01260 1.16387 D115 -3.03053 -0.00006 0.01828 -0.00266 0.01486 -3.01567 D116 3.09185 0.00021 0.00976 0.00469 0.01462 3.10647 D117 -1.14272 0.00010 0.01089 0.00274 0.01385 -1.12888 D118 0.95866 0.00018 0.01284 0.00333 0.01611 0.97477 D119 1.10847 0.00003 0.01473 0.00058 0.01536 1.12384 D120 -3.12609 -0.00008 0.01587 -0.00138 0.01458 -3.11151 D121 -1.02471 0.00000 0.01781 -0.00079 0.01685 -1.00787 D122 -3.12874 0.00013 0.00394 0.00646 0.01051 -3.11823 D123 1.12220 0.00012 0.00524 0.00659 0.01192 1.13411 D124 -0.99489 0.00022 0.00482 0.00680 0.01171 -0.98318 D125 1.01354 0.00007 0.00583 0.00596 0.01179 1.02533 D126 -1.01871 0.00005 0.00714 0.00610 0.01319 -1.00551 D127 -3.13579 0.00016 0.00671 0.00631 0.01299 -3.12280 D128 -1.01439 -0.00007 0.00543 0.00379 0.00919 -1.00520 D129 -3.04663 -0.00008 0.00674 0.00393 0.01059 -3.03605 D130 1.11947 0.00002 0.00631 0.00414 0.01038 1.12985 D131 0.98272 0.00003 -0.01316 -0.00432 -0.01739 0.96532 D132 -1.12737 -0.00004 -0.01333 -0.00638 -0.01967 -1.14703 D133 3.11191 -0.00007 -0.01213 -0.00622 -0.01834 3.09357 D134 3.10517 0.00001 -0.01099 -0.00511 -0.01608 3.08908 D135 0.99508 -0.00006 -0.01117 -0.00718 -0.01835 0.97673 D136 -1.04883 -0.00009 -0.00997 -0.00702 -0.01702 -1.06585 D137 -1.13368 0.00002 -0.01233 -0.00530 -0.01757 -1.15125 D138 3.03942 -0.00005 -0.01251 -0.00737 -0.01984 3.01958 D139 0.99551 -0.00008 -0.01131 -0.00721 -0.01851 0.97700 D140 -0.96287 -0.00009 0.00399 -0.00290 0.00116 -0.96172 D141 1.14750 -0.00009 0.00674 -0.00553 0.00114 1.14864 D142 -3.09574 -0.00011 0.00698 -0.00444 0.00248 -3.09326 D143 1.14615 0.00002 0.00543 -0.00114 0.00437 1.15052 D144 -3.02666 0.00003 0.00818 -0.00376 0.00434 -3.02232 D145 -0.98672 -0.00000 0.00841 -0.00267 0.00569 -0.98103 D146 -3.10100 0.00004 0.00383 -0.00112 0.00282 -3.09818 D147 -0.99063 0.00004 0.00658 -0.00375 0.00280 -0.98783 D148 1.04931 0.00002 0.00681 -0.00265 0.00415 1.05346 Item Value Threshold Converged? Maximum Force 0.002307 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.206711 0.001800 NO RMS Displacement 0.056087 0.001200 NO Predicted change in Energy=-5.261021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181957 -0.132063 -0.140367 2 6 0 -0.068829 -0.009470 1.385639 3 6 0 1.264076 0.175785 2.109238 4 6 0 1.982661 1.405744 1.556165 5 6 0 2.287998 1.392488 -0.003060 6 6 0 0.966075 1.048058 -0.649833 7 6 0 0.307594 1.976461 -1.587535 8 6 0 0.869140 3.341523 -1.849067 9 6 0 2.396096 3.399224 -1.726811 10 6 0 2.834812 2.834924 -0.358238 11 6 0 4.364556 2.956490 -0.188322 12 1 0 4.670015 2.587982 0.798785 13 1 0 4.869926 2.325974 -0.931644 14 6 0 4.839505 4.406804 -0.366764 15 1 0 5.929740 4.447999 -0.262883 16 1 0 4.425655 5.031066 0.438371 17 6 0 4.407948 4.968365 -1.726988 18 6 0 2.891043 4.846468 -1.911952 19 1 0 2.383113 5.493706 -1.180956 20 1 0 2.593192 5.204246 -2.905953 21 1 0 4.921809 4.421289 -2.530542 22 1 0 4.709428 6.017512 -1.823150 23 1 0 2.384473 3.508376 0.387721 24 1 0 2.829691 2.788037 -2.531608 25 1 0 0.402320 4.009219 -1.105044 26 1 0 0.518807 3.688124 -2.828265 27 1 0 -0.771020 1.855595 -1.691045 28 35 0 1.109250 0.600282 -2.917417 29 6 0 3.315928 0.265380 -0.312245 30 1 0 2.902775 -0.729492 -0.130691 31 1 0 3.633871 0.311657 -1.357364 32 1 0 4.196014 0.379636 0.323935 33 1 0 1.372729 2.291225 1.777815 34 1 0 2.947918 1.563974 2.049024 35 1 0 1.880335 -0.726491 2.010687 36 1 0 1.093714 0.319577 3.182440 37 1 0 -0.737413 0.836360 1.591817 38 1 0 -0.591963 -0.915543 1.708452 39 1 0 0.760532 -1.046716 -0.307340 40 1 0 -0.755934 -0.237752 -0.694787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551327 0.000000 3 C 2.515248 1.527923 0.000000 4 C 2.913006 2.498103 1.528088 0.000000 5 C 2.603558 3.073858 2.643971 1.588896 0.000000 6 C 1.505683 2.516454 2.908975 2.455161 1.511432 7 C 2.560459 3.595189 4.221779 3.607550 2.602611 8 C 3.931624 4.751027 5.083901 4.072196 3.036386 9 C 4.459731 5.232819 5.136857 3.863007 2.647639 10 C 3.985989 4.422987 3.953058 2.536465 1.582965 11 C 5.199576 5.561400 4.756478 3.334887 2.606246 12 H 5.331352 5.435789 4.374518 3.032026 2.783194 13 H 5.352113 5.934256 5.183862 3.920755 2.898278 14 C 6.507328 6.831261 6.067603 4.567885 3.965926 15 H 7.350441 7.653070 6.756271 5.305062 4.760876 16 H 6.708339 6.819436 6.030019 4.512277 4.243076 17 C 6.811074 7.383009 6.897056 5.417876 4.500335 18 C 5.938302 6.573818 6.374345 4.969062 3.992181 19 H 6.130023 6.548616 6.352787 4.935953 4.268076 20 H 6.476010 7.258578 7.225241 5.891678 4.800982 21 H 6.993722 7.737866 7.275361 5.867988 4.743286 22 H 7.819656 8.333821 7.839636 6.334306 5.528734 23 H 4.287510 4.403381 3.914725 2.438807 2.153833 24 H 4.610370 5.618922 5.550898 4.397509 2.938460 25 H 4.257860 4.751352 5.076362 4.044453 3.408436 26 H 4.683171 5.636888 6.104988 5.155129 4.047439 27 H 2.695097 3.665723 4.626611 4.281297 3.524394 28 Br 3.017981 4.502883 5.046922 4.628666 3.241992 29 C 3.163744 3.796700 3.175170 2.563003 1.556473 30 H 2.785653 3.412934 2.919271 2.872512 2.212925 31 H 3.686960 4.619217 4.201394 3.523091 2.194016 32 H 4.073090 4.412199 3.438768 2.733171 2.184793 33 H 3.312050 2.743189 2.143999 1.097826 2.194757 34 H 3.914143 3.466492 2.183122 1.095294 2.162395 35 H 2.804436 2.168880 1.097082 2.182541 2.951515 36 H 3.475100 2.165241 1.096112 2.148198 3.567192 37 H 2.187132 1.097699 2.170263 2.779258 3.464971 38 H 2.151959 1.094919 2.190093 3.469907 4.068225 39 H 1.095089 2.151720 2.754617 3.313731 2.894038 40 H 1.094619 2.202816 3.480518 3.907399 3.521603 6 7 8 9 10 6 C 0.000000 7 C 1.474725 0.000000 8 C 2.589891 1.499041 0.000000 9 C 2.955135 2.530908 1.532930 0.000000 10 C 2.601940 2.938530 2.518548 1.543988 0.000000 11 C 3.924891 4.401953 3.888992 2.537281 1.543945 12 H 4.264860 5.009910 4.693144 3.493917 2.183496 13 H 4.117346 4.622470 4.228392 2.811404 2.174745 14 C 5.134662 5.285363 4.369879 2.972405 2.547484 15 H 6.028872 6.282653 5.417559 3.966062 3.491373 16 H 5.386765 5.513015 4.553651 3.386743 2.826378 17 C 5.326871 5.077779 3.896753 2.551421 2.983255 18 C 4.441437 3.875099 2.521291 1.540702 2.542341 19 H 4.696155 4.104156 2.714844 2.164481 2.819578 20 H 5.001148 4.169026 2.749382 2.165023 3.487538 21 H 5.528434 5.306357 4.249051 2.840744 3.404558 22 H 6.331258 5.980113 4.680749 3.495170 3.973540 23 H 3.023497 3.249896 2.706898 2.117379 1.101271 24 H 3.168859 2.812633 2.148481 1.099661 2.173882 25 H 3.048526 2.091381 1.103318 2.175737 2.802447 26 H 3.451892 2.124573 1.096218 2.195650 3.491828 27 H 2.180307 1.090290 2.218801 3.523450 3.967050 28 Br 2.315802 2.074875 2.951851 3.302665 3.810588 29 C 2.499672 3.688392 4.220337 3.559223 2.614601 30 H 2.679552 4.022380 4.864324 4.455403 3.572318 31 H 2.856574 3.726750 4.131053 3.346887 2.829068 32 H 3.439116 4.617724 4.956088 4.069788 2.889060 33 H 2.757590 3.543892 3.809331 3.815409 2.644998 34 H 3.387876 4.512873 4.761944 4.234334 2.724521 35 H 3.326149 4.767249 5.698154 5.590745 4.382523 36 H 3.902985 5.110373 5.873555 5.939795 4.679187 37 H 2.823418 3.535555 4.549345 5.234544 4.534067 38 H 3.441617 4.476207 5.737018 6.272699 5.484523 39 H 2.132517 3.314159 4.652457 4.945336 4.401403 40 H 2.149568 2.613586 4.096881 4.922191 4.737938 11 12 13 14 15 11 C 0.000000 12 H 1.097034 0.000000 13 H 1.097942 1.761532 0.000000 14 C 1.536499 2.166874 2.156356 0.000000 15 H 2.163321 2.484695 2.464435 1.095947 0.000000 16 H 2.168028 2.481586 3.064611 1.099644 1.758975 17 C 2.533183 3.480579 2.797897 1.533558 2.174910 18 C 2.951975 3.951404 3.351100 2.525354 3.480213 19 H 3.368813 4.194344 4.034962 2.806799 3.809845 20 H 3.946600 4.988298 4.167237 3.482717 4.323225 21 H 2.818184 3.809046 2.636193 2.165391 2.481716 22 H 3.487327 4.317148 3.801052 2.175399 2.527244 23 H 2.134744 2.497960 3.052257 2.720956 3.724929 24 H 2.806274 3.810293 2.633619 3.368428 4.184841 25 H 4.200944 4.884435 4.777331 4.515721 5.608398 26 H 4.721691 5.621239 4.938103 5.024332 6.036289 27 H 5.462993 6.028309 5.711236 6.303997 7.325325 28 Br 4.857642 5.517260 4.589553 5.908489 6.714805 29 C 2.890856 2.909024 2.654168 4.413123 4.932418 30 H 3.965676 3.872041 3.721166 5.494378 5.998867 31 H 2.982566 3.302156 2.401363 4.382360 4.855742 32 H 2.632678 2.308020 2.412233 4.136331 4.461137 33 H 3.641332 3.452341 4.424111 4.592758 5.438977 34 H 2.991936 2.361632 3.627553 4.182800 4.749081 35 H 4.956950 4.498529 5.187727 6.384331 6.952852 36 H 5.386442 4.859774 5.933893 6.582797 7.231961 37 H 5.804648 5.739108 6.326852 6.905514 7.806073 38 H 6.569435 6.386752 6.878210 7.882560 8.671007 39 H 5.387839 5.451477 5.352748 6.810465 7.544175 40 H 6.056327 6.297337 6.187010 7.279315 8.175637 16 17 18 19 20 16 H 0.000000 17 C 2.166339 0.000000 18 C 2.813028 1.532994 0.000000 19 H 2.647307 2.161964 1.100574 0.000000 20 H 3.817383 2.176910 1.097615 1.761685 0.000000 21 H 3.071228 1.099565 2.165050 3.068621 2.485239 22 H 2.483562 1.095831 2.164660 2.469519 2.512433 23 H 2.547072 3.270782 2.708431 2.530274 3.710502 24 H 4.049575 2.809295 2.150553 3.056851 2.456447 25 H 4.428716 4.165553 2.746967 2.476491 3.077545 26 H 5.266675 4.239958 2.794440 3.073985 2.570551 27 H 6.451625 6.042545 4.733374 4.841963 4.899734 28 Br 6.472380 5.601668 4.713369 5.346365 4.837220 29 C 4.950422 5.031110 4.870929 5.381467 5.625128 30 H 5.985568 6.105676 5.853576 6.332558 6.557984 31 H 5.111205 4.735056 4.628593 5.333774 5.236274 32 H 4.658502 5.030670 5.162822 5.630721 6.023128 33 H 4.315229 5.353810 4.738029 4.475610 5.649151 34 H 4.098614 5.289597 5.144641 5.118063 6.158669 35 H 6.488475 7.265703 6.889594 7.009296 7.736612 36 H 6.389826 7.529798 7.048118 6.890093 7.948393 37 H 6.751539 7.386655 6.443839 6.254345 7.099387 38 H 7.883639 8.451138 7.644569 7.634018 8.299986 39 H 7.136431 7.176367 6.468653 6.795078 7.013270 40 H 7.476186 7.405050 6.374263 6.552830 6.761748 21 22 23 24 25 21 H 0.000000 22 H 1.758817 0.000000 23 H 3.973379 4.072976 0.000000 24 H 2.654142 3.803266 3.039669 0.000000 25 H 4.756851 4.806256 2.531426 3.068958 0.000000 26 H 4.473544 4.898735 3.722308 2.497669 1.756747 27 H 6.300464 6.882901 4.124329 3.813282 2.521552 28 Br 5.411596 6.595839 4.583355 2.809811 3.924959 29 C 4.977075 6.108330 3.445951 3.394966 4.809779 30 H 6.030450 7.186826 4.300803 4.259431 5.445826 31 H 4.463655 5.824995 3.850367 2.856224 4.917169 32 H 5.000978 6.054685 3.615904 3.977607 5.441321 33 H 5.974536 6.163256 2.106524 4.576100 3.493433 34 H 5.747427 6.158786 2.618797 4.742837 4.733650 35 H 7.508194 8.257340 4.563143 5.821137 5.858264 36 H 8.007279 8.402130 4.432263 6.461985 5.698596 37 H 7.865898 8.256780 4.282019 5.791020 4.317301 38 H 8.766558 9.415106 5.493138 6.588045 5.758267 39 H 7.222044 8.233758 4.885607 4.892250 5.130996 40 H 7.570563 8.382822 5.006740 5.038454 4.421157 26 27 28 29 30 26 H 0.000000 27 H 2.512984 0.000000 28 Br 3.145051 2.572006 0.000000 29 C 5.086199 4.597066 3.430526 0.000000 30 H 5.698731 4.755433 3.570836 1.092441 0.000000 31 H 4.823661 4.679546 2.981741 1.093390 1.767262 32 H 5.865518 5.559679 4.481423 1.091938 1.763325 33 H 4.888402 4.101027 4.997390 3.499774 3.886922 34 H 5.848123 5.282392 5.382837 2.719810 3.164361 35 H 6.690145 5.234470 5.161502 2.905297 2.372951 36 H 6.914202 5.439434 6.106332 4.141738 3.917918 37 H 5.408121 3.437609 4.878431 4.514538 4.320868 38 H 6.558153 4.389516 5.156599 4.555152 3.953512 39 H 5.369562 3.561418 3.105914 2.872572 2.172795 40 H 4.646418 2.318374 3.020148 4.120624 3.734456 31 32 33 34 35 31 H 0.000000 32 H 1.774089 0.000000 33 H 4.342902 3.706599 0.000000 34 H 3.693550 2.436459 1.756038 0.000000 35 H 3.936548 3.070997 3.068958 2.527338 0.000000 36 H 5.202141 4.218877 2.436846 2.504242 1.756711 37 H 5.299161 5.114179 2.569810 3.784195 3.077428 38 H 5.363107 5.149670 3.761407 4.335292 2.497867 39 H 3.347208 3.772999 3.983027 4.141596 2.594177 40 H 4.473392 5.093206 4.128037 4.949064 3.808985 36 37 38 39 40 36 H 0.000000 37 H 2.479954 0.000000 38 H 2.557277 1.761796 0.000000 39 H 3.762490 3.065390 2.431022 0.000000 40 H 4.331824 2.526385 2.502368 1.761875 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 2.724627 0.394425 0.290297 2 6 0 2.990158 1.791142 0.911015 3 6 0 2.127077 2.836195 0.205676 4 6 0 0.654192 2.443428 0.312428 5 6 0 0.265613 1.024652 -0.288130 6 6 0 1.256275 0.063283 0.327325 7 6 0 0.810084 -1.055075 1.178795 8 6 0 -0.632090 -1.214947 1.555226 9 6 0 -1.596512 -0.691445 0.484849 10 6 0 -1.240464 0.767391 0.125787 11 6 0 -2.249829 1.334793 -0.895489 12 1 0 -2.016263 2.382427 -1.122191 13 1 0 -2.169856 0.781270 -1.840314 14 6 0 -3.693983 1.228115 -0.381808 15 1 0 -4.380317 1.617863 -1.142165 16 1 0 -3.816802 1.865880 0.505540 17 6 0 -4.051154 -0.220653 -0.027829 18 6 0 -3.051446 -0.799093 0.980170 19 1 0 -3.144537 -0.258834 1.934484 20 1 0 -3.282261 -1.850872 1.192878 21 1 0 -4.049505 -0.833449 -0.940804 22 1 0 -5.065568 -0.277386 0.382769 23 1 0 -1.387232 1.336335 1.057216 24 1 0 -1.495927 -1.324164 -0.408909 25 1 0 -0.764538 -0.652028 2.494848 26 1 0 -0.820022 -2.266030 1.803417 27 1 0 1.551352 -1.437959 1.880689 28 35 0 1.209112 -2.062207 -0.590829 29 6 0 0.470660 1.049962 -1.830830 30 1 0 1.522889 1.156722 -2.104404 31 1 0 0.097823 0.126919 -2.283031 32 1 0 -0.071429 1.892818 -2.264494 33 1 0 0.369057 2.455927 1.372505 34 1 0 0.006204 3.169213 -0.190579 35 1 0 2.438120 2.944605 -0.840789 36 1 0 2.265324 3.817622 0.673812 37 1 0 2.769739 1.774757 1.986231 38 1 0 4.059882 2.000689 0.807923 39 1 0 3.059114 0.427420 -0.751936 40 1 0 3.306587 -0.385547 0.791453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5390395 0.3696164 0.2663573 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 1646.9552435863 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= 7.22D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556292/Gau-18864.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999981 0.002373 -0.002650 0.005120 Ang= 0.71 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) = -3157.51032174 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 -0.000065757 -0.001164022 -0.001654606 2 6 0.000024339 0.000151014 0.000835923 3 6 0.000170027 -0.000004151 0.000204882 4 6 -0.001228353 -0.000631250 0.001397323 5 6 0.001500954 -0.000342755 -0.001582131 6 6 -0.000435968 0.000824801 0.001493891 7 6 0.000938593 -0.003182355 -0.001509574 8 6 -0.000600017 0.000467892 -0.000373879 9 6 -0.000648117 0.000053277 -0.000361954 10 6 0.000527683 -0.000442823 0.000805661 11 6 0.000511744 0.000656782 -0.000060891 12 1 -0.000001905 0.000356632 -0.000207961 13 1 0.000001087 0.000271270 0.000262817 14 6 0.000077436 0.000160219 0.000190559 15 1 -0.000227588 0.000019835 -0.000127722 16 1 0.000046878 -0.000140237 -0.000187374 17 6 0.000336104 0.000072811 -0.000171783 18 6 -0.000192990 0.000429218 -0.000343526 19 1 0.000075700 -0.000142205 -0.000124211 20 1 0.000160843 0.000073847 0.000228649 21 1 -0.000150153 0.000074894 0.000188723 22 1 -0.000016634 -0.000219652 0.000122139 23 1 0.000303006 0.000098171 -0.000441689 24 1 -0.000014882 0.000301040 0.000417305 25 1 0.000262895 -0.000354578 -0.000043526 26 1 0.000302614 0.000466157 0.000329832 27 1 0.000234349 0.000147216 0.000033787 28 35 -0.001132902 0.001230302 0.000160219 29 6 -0.000366926 -0.000154926 0.000454092 30 1 0.000231632 0.000238779 0.000150016 31 1 -0.000046810 -0.000072912 0.000331758 32 1 -0.000527507 -0.000281577 -0.000352884 33 1 0.000185261 -0.000180027 -0.000077488 34 1 0.000015466 -0.000023798 -0.000373274 35 1 -0.000143517 0.000323670 -0.000017633 36 1 -0.000041484 0.000006573 -0.000118836 37 1 0.000159604 -0.000054877 -0.000019155 38 1 0.000084035 0.000270211 -0.000059159 39 1 -0.000460261 0.000228061 0.000192517 40 1 0.000151523 0.000469474 0.000409164 ------------------------------------------------------------------- Cartesian Forces: Max 0.003182355 RMS 0.000582412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001582072 RMS 0.000296597 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 7 8 DE= -5.01D-04 DEPred=-5.26D-04 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 2.7620D+00 1.3057D+00 Trust test= 9.52D-01 RLast= 4.35D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00374 0.00471 0.00483 0.00552 Eigenvalues --- 0.00594 0.00609 0.00922 0.01480 0.01662 Eigenvalues --- 0.01832 0.02264 0.02469 0.02697 0.03096 Eigenvalues --- 0.03115 0.03551 0.03599 0.03730 0.04115 Eigenvalues --- 0.04208 0.04251 0.04410 0.04649 0.04716 Eigenvalues --- 0.04728 0.04803 0.04872 0.04894 0.05114 Eigenvalues --- 0.05296 0.05356 0.05378 0.05519 0.05564 Eigenvalues --- 0.05769 0.05837 0.05942 0.06222 0.06875 Eigenvalues --- 0.06910 0.07458 0.07839 0.07847 0.08004 Eigenvalues --- 0.08052 0.08096 0.08175 0.08228 0.08263 Eigenvalues --- 0.08418 0.08513 0.08838 0.09542 0.10065 Eigenvalues --- 0.11112 0.11540 0.11917 0.12042 0.12934 Eigenvalues --- 0.13443 0.13579 0.14690 0.15246 0.15890 Eigenvalues --- 0.15986 0.16127 0.16242 0.16929 0.17907 Eigenvalues --- 0.18885 0.20015 0.20167 0.22987 0.24281 Eigenvalues --- 0.26113 0.26718 0.27132 0.27425 0.27623 Eigenvalues --- 0.27936 0.28324 0.28484 0.28648 0.28733 Eigenvalues --- 0.28846 0.28876 0.29544 0.30452 0.31455 Eigenvalues --- 0.31866 0.31884 0.31897 0.31911 0.31931 Eigenvalues --- 0.31958 0.31963 0.31976 0.31990 0.32003 Eigenvalues --- 0.32020 0.32075 0.32083 0.32103 0.32113 Eigenvalues --- 0.32126 0.32130 0.32150 0.32189 0.32243 Eigenvalues --- 0.32313 0.32410 0.32748 0.34246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-2.26277486D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26314 -0.36673 0.10359 Iteration 1 RMS(Cart)= 0.01270058 RMS(Int)= 0.00007795 Iteration 2 RMS(Cart)= 0.00009793 RMS(Int)= 0.00004003 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93158 0.00096 0.00135 0.00267 0.00397 2.93556 R2 2.84533 0.00022 0.00043 -0.00078 -0.00029 2.84504 R3 2.06942 -0.00046 -0.00056 -0.00109 -0.00165 2.06777 R4 2.06853 -0.00038 -0.00032 -0.00107 -0.00139 2.06714 R5 2.88736 -0.00009 0.00040 -0.00107 -0.00074 2.88662 R6 2.07435 -0.00014 0.00013 -0.00043 -0.00030 2.07405 R7 2.06910 -0.00028 -0.00004 -0.00076 -0.00079 2.06830 R8 2.88767 -0.00041 0.00036 -0.00178 -0.00149 2.88618 R9 2.07318 -0.00035 -0.00005 -0.00102 -0.00107 2.07212 R10 2.07135 -0.00011 0.00007 -0.00019 -0.00012 2.07123 R11 3.00258 0.00096 0.00065 0.00524 0.00593 3.00850 R12 2.07459 -0.00026 0.00021 -0.00088 -0.00066 2.07393 R13 2.06980 -0.00016 0.00050 -0.00054 -0.00004 2.06976 R14 2.85619 0.00061 -0.00180 0.00364 0.00194 2.85813 R15 2.99137 0.00158 -0.00266 0.00759 0.00495 2.99632 R16 2.94131 -0.00039 -0.00237 0.00027 -0.00210 2.93921 R17 2.78683 -0.00050 0.00427 -0.00778 -0.00350 2.78333 R18 4.37623 0.00046 0.00308 0.01314 0.01623 4.39246 R19 2.83278 0.00067 0.00034 0.00181 0.00214 2.83491 R20 2.06035 -0.00025 -0.00017 -0.00060 -0.00077 2.05958 R21 3.92095 -0.00145 -0.00348 -0.01125 -0.01475 3.90619 R22 2.89682 0.00007 -0.00038 0.00040 -0.00003 2.89679 R23 2.08497 -0.00036 -0.00091 -0.00061 -0.00153 2.08344 R24 2.07155 -0.00024 0.00075 -0.00096 -0.00021 2.07134 R25 2.91771 0.00076 -0.00004 0.00256 0.00258 2.92029 R26 2.91151 0.00046 -0.00034 0.00170 0.00137 2.91288 R27 2.07806 -0.00048 -0.00003 -0.00143 -0.00147 2.07659 R28 2.91763 0.00069 -0.00098 0.00303 0.00207 2.91970 R29 2.08110 -0.00036 0.00007 -0.00116 -0.00109 2.08001 R30 2.07309 -0.00031 0.00041 -0.00099 -0.00058 2.07251 R31 2.07481 -0.00033 0.00019 -0.00101 -0.00082 2.07399 R32 2.90356 -0.00009 0.00022 -0.00030 -0.00008 2.90348 R33 2.07104 -0.00024 -0.00006 -0.00060 -0.00066 2.07038 R34 2.07803 -0.00023 -0.00001 -0.00063 -0.00064 2.07739 R35 2.89801 -0.00024 0.00070 -0.00137 -0.00070 2.89730 R36 2.89694 -0.00002 0.00052 -0.00041 0.00010 2.89704 R37 2.07788 -0.00025 -0.00010 -0.00064 -0.00074 2.07714 R38 2.07082 -0.00023 -0.00001 -0.00057 -0.00058 2.07024 R39 2.07978 -0.00020 -0.00005 -0.00052 -0.00057 2.07922 R40 2.07419 -0.00023 0.00005 -0.00062 -0.00057 2.07362 R41 2.06441 -0.00028 -0.00018 -0.00084 -0.00102 2.06340 R42 2.06621 -0.00033 0.00062 -0.00137 -0.00075 2.06546 R43 2.06346 -0.00066 0.00007 -0.00203 -0.00196 2.06151 A1 1.93381 -0.00034 -0.00339 -0.00263 -0.00585 1.92796 A2 1.87696 -0.00007 -0.00046 0.00118 0.00071 1.87767 A3 1.94695 0.00005 -0.00089 -0.00216 -0.00311 1.94384 A4 1.90488 0.00037 0.00170 0.00387 0.00559 1.91047 A5 1.92891 -0.00003 0.00207 -0.00220 -0.00028 1.92862 A6 1.87006 0.00004 0.00111 0.00238 0.00350 1.87356 A7 1.91177 0.00037 -0.00057 0.00143 0.00089 1.91266 A8 1.92209 -0.00002 0.00033 -0.00081 -0.00051 1.92158 A9 1.87744 -0.00018 0.00134 -0.00039 0.00097 1.87840 A10 1.92726 -0.00021 -0.00105 -0.00121 -0.00223 1.92503 A11 1.95790 -0.00003 -0.00007 0.00077 0.00065 1.95856 A12 1.86634 0.00006 0.00011 0.00016 0.00027 1.86662 A13 1.91390 -0.00024 -0.00010 -0.00190 -0.00192 1.91198 A14 1.92599 0.00007 0.00069 0.00109 0.00176 1.92775 A15 1.92197 0.00007 -0.00095 -0.00027 -0.00127 1.92070 A16 1.94476 0.00011 0.00146 -0.00022 0.00119 1.94596 A17 1.89850 0.00000 -0.00149 0.00063 -0.00087 1.89763 A18 1.85787 -0.00001 0.00034 0.00076 0.00113 1.85900 A19 2.02509 0.00038 -0.00023 0.00292 0.00281 2.02791 A20 1.89112 -0.00015 0.00019 0.00001 0.00019 1.89131 A21 1.94748 0.00013 0.00183 0.00033 0.00211 1.94959 A22 1.88770 -0.00012 -0.00079 0.00034 -0.00048 1.88721 A23 1.84775 -0.00035 -0.00124 -0.00415 -0.00544 1.84231 A24 1.85694 0.00008 0.00020 0.00035 0.00056 1.85750 A25 1.82736 -0.00022 -0.00153 -0.00561 -0.00706 1.82029 A26 1.85351 -0.00003 -0.00107 0.00010 -0.00105 1.85247 A27 1.90486 -0.00022 0.00132 -0.00367 -0.00236 1.90251 A28 1.99738 -0.00016 0.00218 -0.00100 0.00117 1.99855 A29 1.90455 -0.00008 0.00052 -0.00064 -0.00017 1.90438 A30 1.96834 0.00064 -0.00149 0.00943 0.00797 1.97631 A31 2.08208 0.00016 0.00012 0.00269 0.00311 2.08518 A32 2.06694 -0.00067 -0.00160 -0.00402 -0.00580 2.06114 A33 1.78438 0.00001 0.00258 -0.00284 -0.00041 1.78398 A34 2.11666 0.00052 0.00102 0.00297 0.00393 2.12059 A35 1.99215 0.00034 0.00087 0.00059 0.00143 1.99358 A36 2.11408 -0.00035 -0.00360 -0.00152 -0.00515 2.10892 A37 2.01785 0.00022 -0.00189 -0.00088 -0.00284 2.01501 A38 2.04314 -0.00009 0.00312 -0.00338 -0.00038 2.04277 A39 1.92562 -0.00006 -0.00005 0.00459 0.00452 1.93013 A40 1.82126 -0.00018 0.00231 -0.00258 -0.00026 1.82099 A41 1.97524 0.00042 -0.00098 0.00338 0.00237 1.97761 A42 1.84932 -0.00016 0.00095 -0.00234 -0.00131 1.84801 A43 1.90080 0.00020 0.00168 0.00362 0.00527 1.90607 A44 1.92292 -0.00026 0.00046 -0.00327 -0.00278 1.92014 A45 1.95808 -0.00027 -0.00184 -0.00104 -0.00284 1.95525 A46 1.85022 0.00006 -0.00012 -0.00066 -0.00083 1.84939 A47 1.91768 0.00013 0.00195 0.00109 0.00301 1.92070 A48 1.92386 -0.00024 -0.00022 -0.00137 -0.00158 1.92228 A49 1.88964 0.00011 0.00008 0.00134 0.00140 1.89105 A50 1.93751 0.00002 -0.00195 0.00195 0.00001 1.93752 A51 1.91085 -0.00003 0.00074 -0.00157 -0.00081 1.91004 A52 1.88333 0.00001 -0.00059 -0.00151 -0.00211 1.88122 A53 2.01946 -0.00039 -0.00056 0.00033 -0.00024 2.01923 A54 1.97068 0.00118 -0.00060 0.01180 0.01115 1.98184 A55 1.83796 -0.00014 0.00114 -0.00184 -0.00070 1.83726 A56 1.92869 -0.00036 0.00015 0.00108 0.00118 1.92987 A57 1.83455 -0.00005 0.00079 -0.00772 -0.00695 1.82761 A58 1.85716 -0.00034 -0.00077 -0.00623 -0.00700 1.85016 A59 1.92672 -0.00002 0.00022 0.00013 0.00034 1.92706 A60 1.91381 0.00009 -0.00052 0.00241 0.00189 1.91570 A61 1.94745 0.00025 -0.00096 0.00134 0.00040 1.94784 A62 1.86304 0.00007 -0.00017 0.00062 0.00045 1.86349 A63 1.91293 -0.00020 0.00047 -0.00389 -0.00345 1.90948 A64 1.89774 -0.00020 0.00100 -0.00064 0.00037 1.89812 A65 1.90919 -0.00001 -0.00037 0.00018 -0.00018 1.90901 A66 1.91186 -0.00003 -0.00005 0.00004 -0.00003 1.91183 A67 1.94085 0.00013 0.00075 0.00053 0.00130 1.94215 A68 1.85839 0.00005 0.00006 0.00052 0.00059 1.85898 A69 1.92863 -0.00014 -0.00006 -0.00132 -0.00138 1.92725 A70 1.91308 -0.00001 -0.00037 0.00005 -0.00033 1.91275 A71 1.93516 0.00001 0.00066 -0.00115 -0.00049 1.93467 A72 1.91186 0.00004 0.00013 0.00085 0.00099 1.91285 A73 1.92943 -0.00011 -0.00050 -0.00128 -0.00178 1.92765 A74 1.91207 -0.00002 0.00005 0.00038 0.00042 1.91250 A75 1.91534 0.00005 -0.00041 0.00054 0.00014 1.91548 A76 1.85839 0.00003 0.00004 0.00075 0.00080 1.85918 A77 1.95851 0.00014 -0.00117 0.00050 -0.00067 1.95783 A78 1.90111 -0.00008 0.00022 -0.00015 0.00008 1.90119 A79 1.90481 0.00008 0.00060 0.00130 0.00189 1.90670 A80 1.90685 -0.00005 0.00008 -0.00023 -0.00014 1.90671 A81 1.93035 -0.00011 0.00024 -0.00124 -0.00101 1.92934 A82 1.85935 0.00001 0.00011 -0.00021 -0.00010 1.85925 A83 1.95701 0.00001 0.00100 -0.00044 0.00057 1.95758 A84 1.92972 0.00011 -0.00159 0.00170 0.00011 1.92983 A85 1.91855 0.00017 -0.00074 0.00147 0.00073 1.91928 A86 1.88322 -0.00001 0.00048 -0.00029 0.00019 1.88342 A87 1.87893 -0.00021 0.00034 -0.00251 -0.00217 1.87677 A88 1.89452 -0.00009 0.00057 -0.00006 0.00050 1.89502 D1 -0.95645 -0.00010 -0.00307 -0.00098 -0.00413 -0.96058 D2 1.16637 -0.00013 -0.00454 -0.00208 -0.00666 1.15971 D3 -3.08883 -0.00017 -0.00349 -0.00254 -0.00606 -3.09489 D4 1.12407 0.00011 -0.00317 0.00293 -0.00028 1.12379 D5 -3.03630 0.00008 -0.00464 0.00183 -0.00280 -3.03910 D6 -1.00831 0.00005 -0.00359 0.00138 -0.00221 -1.01052 D7 -3.11339 0.00015 -0.00261 0.00533 0.00265 -3.11074 D8 -0.99057 0.00012 -0.00408 0.00423 0.00012 -0.99044 D9 1.03742 0.00008 -0.00302 0.00377 0.00072 1.03814 D10 0.95443 -0.00020 0.00627 0.00295 0.00924 0.96367 D11 -1.98983 -0.00032 0.00829 -0.00652 0.00179 -1.98804 D12 -3.11251 0.00038 0.00986 0.00315 0.01297 -3.09954 D13 -1.10920 -0.00014 0.00774 0.00068 0.00844 -1.10076 D14 2.22973 -0.00026 0.00976 -0.00878 0.00099 2.23071 D15 1.10705 0.00044 0.01133 0.00088 0.01217 1.11922 D16 3.12169 -0.00040 0.00418 -0.00326 0.00094 3.12263 D17 0.17744 -0.00052 0.00620 -0.01272 -0.00651 0.17092 D18 -0.94524 0.00018 0.00777 -0.00306 0.00467 -0.94057 D19 0.99809 0.00015 0.00119 0.00067 0.00184 0.99992 D20 -1.15059 0.00012 -0.00104 0.00151 0.00045 -1.15014 D21 3.08659 0.00005 -0.00131 0.00009 -0.00122 3.08537 D22 -1.12162 0.00006 0.00183 0.00153 0.00333 -1.11830 D23 3.01288 0.00004 -0.00040 0.00237 0.00194 3.01482 D24 0.96688 -0.00004 -0.00067 0.00094 0.00027 0.96715 D25 3.08161 0.00014 0.00245 0.00163 0.00406 3.08567 D26 0.93293 0.00011 0.00022 0.00247 0.00268 0.93560 D27 -1.11307 0.00004 -0.00005 0.00105 0.00100 -1.11207 D28 -1.01602 -0.00001 0.00077 -0.00214 -0.00140 -1.01741 D29 1.11032 -0.00002 -0.00027 0.00034 0.00007 1.11039 D30 -3.13415 0.00007 0.00112 0.00097 0.00208 -3.13207 D31 1.12154 -0.00001 0.00256 -0.00223 0.00031 1.12186 D32 -3.03531 -0.00002 0.00152 0.00025 0.00178 -3.03352 D33 -0.99659 0.00007 0.00291 0.00088 0.00379 -0.99280 D34 -3.11883 0.00005 0.00292 -0.00104 0.00185 -3.11699 D35 -0.99250 0.00004 0.00188 0.00144 0.00332 -0.98918 D36 1.04622 0.00013 0.00327 0.00207 0.00533 1.05154 D37 0.88387 -0.00011 0.00037 0.00152 0.00195 0.88582 D38 3.00346 -0.00043 0.00162 -0.00239 -0.00072 3.00274 D39 -1.15319 0.00020 -0.00005 0.00690 0.00688 -1.14631 D40 -1.24428 -0.00009 0.00089 -0.00077 0.00013 -1.24415 D41 0.87531 -0.00041 0.00214 -0.00468 -0.00254 0.87277 D42 3.00184 0.00022 0.00047 0.00461 0.00506 3.00691 D43 3.05437 0.00004 0.00162 0.00067 0.00232 3.05669 D44 -1.10923 -0.00027 0.00287 -0.00324 -0.00035 -1.10957 D45 1.01731 0.00035 0.00121 0.00605 0.00725 1.02456 D46 -0.86099 0.00025 -0.00492 -0.00218 -0.00715 -0.86814 D47 2.07747 0.00023 -0.00729 0.00675 -0.00057 2.07691 D48 -2.97607 -0.00022 -0.00956 -0.00098 -0.01059 -2.98665 D49 -2.88297 0.00051 -0.00376 0.00176 -0.00203 -2.88500 D50 0.05550 0.00049 -0.00613 0.01069 0.00456 0.06005 D51 1.28514 0.00005 -0.00840 0.00296 -0.00546 1.27967 D52 1.17628 -0.00015 -0.00394 -0.00965 -0.01360 1.16268 D53 -2.16844 -0.00017 -0.00631 -0.00072 -0.00702 -2.17546 D54 -0.93879 -0.00062 -0.00857 -0.00845 -0.01704 -0.95583 D55 -2.49612 0.00041 0.01094 0.00883 0.01973 -2.47638 D56 1.54043 0.00016 0.01182 -0.00432 0.00744 1.54787 D57 -0.47888 0.00005 0.01237 -0.00173 0.01060 -0.46828 D58 -0.48935 0.00003 0.00955 0.00151 0.01107 -0.47828 D59 -2.73599 -0.00022 0.01043 -0.01163 -0.00122 -2.73721 D60 1.52788 -0.00033 0.01098 -0.00905 0.00194 1.52982 D61 1.70154 0.00033 0.01087 0.00788 0.01874 1.72028 D62 -0.54510 0.00008 0.01175 -0.00527 0.00645 -0.53865 D63 -2.56441 -0.00003 0.01230 -0.00268 0.00961 -2.55480 D64 1.15725 -0.00030 -0.01333 -0.01170 -0.02497 1.13228 D65 -3.02349 -0.00023 -0.01314 -0.01118 -0.02426 -3.04775 D66 -0.93212 -0.00015 -0.01393 -0.00924 -0.02310 -0.95522 D67 -0.83013 0.00012 -0.01249 -0.00275 -0.01527 -0.84540 D68 1.27232 0.00019 -0.01230 -0.00224 -0.01457 1.25776 D69 -2.91950 0.00027 -0.01308 -0.00029 -0.01340 -2.93290 D70 -3.07037 -0.00009 -0.01470 -0.00820 -0.02294 -3.09331 D71 -0.96793 -0.00002 -0.01451 -0.00769 -0.02223 -0.99016 D72 1.12344 0.00006 -0.01530 -0.00574 -0.02107 1.10237 D73 2.85339 -0.00039 -0.00356 -0.00594 -0.00947 2.84392 D74 0.20894 0.00008 0.00076 0.00734 0.00804 0.21699 D75 -0.08679 -0.00046 -0.00144 -0.01555 -0.01696 -0.10374 D76 -2.73124 0.00000 0.00288 -0.00226 0.00056 -2.73067 D77 0.53944 0.00022 0.00616 0.00847 0.01460 0.55403 D78 -1.56957 0.00040 0.00543 0.01209 0.01752 -1.55205 D79 2.73003 0.00032 0.00438 0.01235 0.01670 2.74672 D80 -3.10615 -0.00017 0.00046 -0.00432 -0.00388 -3.11003 D81 1.06803 0.00001 -0.00026 -0.00069 -0.00096 1.06707 D82 -0.91556 -0.00007 -0.00132 -0.00043 -0.00178 -0.91734 D83 -1.02772 -0.00053 0.00561 -0.00651 -0.00092 -1.02864 D84 -3.13673 -0.00034 0.00488 -0.00289 0.00201 -3.13472 D85 1.16287 -0.00042 0.00383 -0.00262 0.00118 1.16405 D86 -0.93297 -0.00001 -0.00461 0.00328 -0.00137 -0.93435 D87 -3.07365 0.00003 -0.00332 0.00102 -0.00236 -3.07601 D88 1.15316 0.00009 -0.00253 0.00282 0.00026 1.15341 D89 1.13380 -0.00013 -0.00364 0.00027 -0.00341 1.13039 D90 -1.00688 -0.00008 -0.00236 -0.00199 -0.00439 -1.01127 D91 -3.06325 -0.00002 -0.00157 -0.00019 -0.00178 -3.06503 D92 -3.09246 -0.00039 -0.00466 -0.00336 -0.00803 -3.10049 D93 1.05005 -0.00035 -0.00338 -0.00562 -0.00902 1.04103 D94 -1.00632 -0.00029 -0.00259 -0.00382 -0.00640 -1.01273 D95 0.92796 -0.00040 -0.00409 -0.00974 -0.01383 0.91412 D96 -3.08816 0.00060 -0.00531 0.00836 0.00301 -3.08515 D97 -1.09120 0.00000 -0.00572 -0.00252 -0.00826 -1.09947 D98 3.06055 -0.00060 -0.00433 -0.00942 -0.01376 3.04679 D99 -0.95557 0.00040 -0.00556 0.00867 0.00309 -0.95248 D100 1.04139 -0.00020 -0.00596 -0.00221 -0.00819 1.03320 D101 -1.14518 -0.00059 -0.00579 -0.01108 -0.01687 -1.16205 D102 1.12189 0.00040 -0.00702 0.00702 -0.00003 1.12186 D103 3.11885 -0.00019 -0.00742 -0.00386 -0.01130 3.10755 D104 3.09047 -0.00004 0.00478 -0.00139 0.00341 3.09389 D105 0.97681 -0.00002 0.00529 -0.00132 0.00398 0.98079 D106 -1.04670 -0.00003 0.00471 -0.00171 0.00301 -1.04369 D107 0.96148 -0.00005 0.00377 -0.00314 0.00066 0.96214 D108 -1.15218 -0.00003 0.00428 -0.00307 0.00123 -1.15095 D109 3.10749 -0.00004 0.00371 -0.00346 0.00026 3.10775 D110 -1.13245 -0.00004 0.00440 -0.00143 0.00298 -1.12947 D111 3.03708 -0.00001 0.00491 -0.00136 0.00354 3.04062 D112 1.01357 -0.00003 0.00433 -0.00175 0.00257 1.01614 D113 -0.88396 -0.00016 0.00114 0.00048 0.00167 -0.88229 D114 1.16387 -0.00003 0.00075 0.00276 0.00357 1.16744 D115 -3.01567 -0.00006 0.00104 0.00444 0.00556 -3.01011 D116 3.10647 -0.00033 0.00232 -0.01121 -0.00892 3.09756 D117 -1.12888 -0.00020 0.00193 -0.00893 -0.00702 -1.13590 D118 0.97477 -0.00023 0.00222 -0.00725 -0.00503 0.96974 D119 1.12384 0.00009 0.00173 0.00067 0.00238 1.12622 D120 -3.11151 0.00021 0.00135 0.00295 0.00427 -3.10724 D121 -1.00787 0.00018 0.00164 0.00463 0.00627 -1.00160 D122 -3.11823 -0.00002 0.00215 0.00116 0.00330 -3.11493 D123 1.13411 -0.00005 0.00231 0.00041 0.00271 1.13683 D124 -0.98318 -0.00011 0.00233 -0.00002 0.00229 -0.98088 D125 1.02533 -0.00003 0.00219 0.00281 0.00499 1.03033 D126 -1.00551 -0.00006 0.00235 0.00206 0.00441 -1.00110 D127 -3.12280 -0.00012 0.00236 0.00162 0.00399 -3.11881 D128 -1.00520 0.00012 0.00156 0.00459 0.00616 -0.99905 D129 -3.03605 0.00008 0.00173 0.00384 0.00557 -3.03047 D130 1.12985 0.00003 0.00174 0.00341 0.00515 1.13500 D131 0.96532 0.00004 -0.00251 0.00457 0.00204 0.96737 D132 -1.14703 0.00003 -0.00308 0.00428 0.00118 -1.14585 D133 3.09357 0.00003 -0.00292 0.00360 0.00067 3.09424 D134 3.08908 0.00002 -0.00251 0.00426 0.00175 3.09083 D135 0.97673 0.00002 -0.00308 0.00396 0.00089 0.97762 D136 -1.06585 0.00002 -0.00292 0.00329 0.00037 -1.06548 D137 -1.15125 0.00000 -0.00269 0.00415 0.00145 -1.14980 D138 3.01958 -0.00001 -0.00326 0.00385 0.00059 3.02017 D139 0.97700 -0.00001 -0.00310 0.00318 0.00008 0.97707 D140 -0.96172 -0.00001 -0.00032 -0.00272 -0.00306 -0.96477 D141 1.14864 -0.00005 -0.00076 -0.00274 -0.00350 1.14514 D142 -3.09326 -0.00013 -0.00044 -0.00385 -0.00430 -3.09756 D143 1.15052 0.00003 0.00030 -0.00215 -0.00186 1.14865 D144 -3.02232 -0.00001 -0.00014 -0.00217 -0.00231 -3.02462 D145 -0.98103 -0.00009 0.00018 -0.00328 -0.00310 -0.98413 D146 -3.09818 0.00009 0.00014 -0.00070 -0.00057 -3.09875 D147 -0.98783 0.00005 -0.00030 -0.00072 -0.00101 -0.98884 D148 1.05346 -0.00004 0.00002 -0.00184 -0.00181 1.05165 Item Value Threshold Converged? Maximum Force 0.001582 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.079303 0.001800 NO RMS Displacement 0.012697 0.001200 NO Predicted change in Energy=-1.133529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182776 -0.135597 -0.145723 2 6 0 -0.074747 -0.001489 1.380331 3 6 0 1.254850 0.180445 2.110002 4 6 0 1.980018 1.403949 1.553387 5 6 0 2.296225 1.383879 -0.006797 6 6 0 0.971520 1.042636 -0.651963 7 6 0 0.313584 1.965024 -1.593066 8 6 0 0.871172 3.335029 -1.843460 9 6 0 2.398212 3.399216 -1.725765 10 6 0 2.849043 2.826638 -0.363040 11 6 0 4.379470 2.959471 -0.197841 12 1 0 4.690982 2.593544 0.787992 13 1 0 4.888722 2.334894 -0.942886 14 6 0 4.843170 4.413842 -0.372432 15 1 0 5.933409 4.461917 -0.275451 16 1 0 4.429903 5.031292 0.437776 17 6 0 4.401049 4.979957 -1.726945 18 6 0 2.883563 4.851475 -1.902899 19 1 0 2.377362 5.489721 -1.163300 20 1 0 2.578253 5.216835 -2.891531 21 1 0 4.912690 4.440707 -2.536648 22 1 0 4.696507 6.031012 -1.817272 23 1 0 2.403448 3.500492 0.384551 24 1 0 2.833223 2.798647 -2.536708 25 1 0 0.406646 3.992215 -1.089901 26 1 0 0.518335 3.695705 -2.816532 27 1 0 -0.765064 1.843531 -1.691070 28 35 0 1.105699 0.602270 -2.930311 29 6 0 3.314790 0.246255 -0.302584 30 1 0 2.899389 -0.742329 -0.096680 31 1 0 3.622958 0.269691 -1.350972 32 1 0 4.200425 0.367306 0.322769 33 1 0 1.372853 2.292779 1.767364 34 1 0 2.945060 1.561982 2.046680 35 1 0 1.867542 -0.724592 2.021323 36 1 0 1.077952 0.333202 3.180841 37 1 0 -0.737036 0.851194 1.577555 38 1 0 -0.606417 -0.900692 1.706969 39 1 0 0.756396 -1.053744 -0.304707 40 1 0 -0.754392 -0.236288 -0.700840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553429 0.000000 3 C 2.517443 1.527531 0.000000 4 C 2.913289 2.495449 1.527301 0.000000 5 C 2.606678 3.076504 2.648311 1.592032 0.000000 6 C 1.505532 2.512984 2.907249 2.451772 1.512458 7 C 2.554313 3.585953 4.217038 3.604438 2.604774 8 C 3.924467 4.734970 5.072324 4.061672 3.034979 9 C 4.460896 5.227634 5.136231 3.861194 2.650818 10 C 3.991370 4.425629 3.957236 2.540067 1.585582 11 C 5.214825 5.576555 4.776230 3.353181 2.618950 12 H 5.352004 5.458684 4.402017 3.057824 2.798185 13 H 5.374451 5.957521 5.212178 3.944439 2.915773 14 C 6.516752 6.837634 6.079487 4.578851 3.975084 15 H 7.363676 7.665608 6.775713 5.322134 4.772379 16 H 6.713813 6.819763 6.033905 4.517094 4.248982 17 C 6.816376 7.382596 6.903335 5.423081 4.507879 18 C 5.937407 6.563723 6.369819 4.964649 3.995547 19 H 6.123387 6.529647 6.337424 4.922581 4.266383 20 H 6.475052 7.246938 7.220245 5.886704 4.805495 21 H 7.002225 7.742761 7.288413 5.877997 4.752918 22 H 7.822717 8.329502 7.842041 6.336432 5.534891 23 H 4.293450 4.404191 3.913970 2.437409 2.155157 24 H 4.620764 5.624966 5.562207 4.404772 2.947946 25 H 4.240332 4.720535 5.048605 4.020148 3.398094 26 H 4.682381 5.624468 6.096740 5.146344 4.049697 27 H 2.683924 3.648855 4.614549 4.272612 3.524138 28 Br 3.024924 4.509945 5.060132 4.637960 3.251953 29 C 3.159102 3.792432 3.173051 2.562519 1.555363 30 H 2.783974 3.402336 2.902665 2.859103 2.211932 31 H 3.667661 4.605060 4.194549 3.524358 2.192816 32 H 4.076015 4.419451 3.450439 2.742126 2.183578 33 H 3.312581 2.740257 2.143194 1.097476 2.196898 34 H 3.913900 3.465213 2.183910 1.095270 2.160897 35 H 2.807390 2.169387 1.096516 2.182269 2.956803 36 H 3.476657 2.163926 1.096050 2.146818 3.570595 37 H 2.188492 1.097539 2.168183 2.772816 3.463322 38 H 2.154220 1.094500 2.189888 3.467651 4.072049 39 H 1.094217 2.153461 2.757263 3.315120 2.898591 40 H 1.093882 2.201890 3.480166 3.904986 3.523195 6 7 8 9 10 6 C 0.000000 7 C 1.472873 0.000000 8 C 2.585498 1.500172 0.000000 9 C 2.956683 2.533810 1.532914 0.000000 10 C 2.605999 2.946845 2.522316 1.545352 0.000000 11 C 3.936319 4.412144 3.893233 2.540337 1.545038 12 H 4.279390 5.022558 4.697371 3.496409 2.184479 13 H 4.135098 4.635885 4.236982 2.819276 2.176770 14 C 5.141287 5.291862 4.370873 2.973011 2.548695 15 H 6.037680 6.289119 5.418005 3.966152 3.492151 16 H 5.390484 5.520000 4.554768 3.387085 2.828590 17 C 5.331018 5.080858 3.896075 2.551490 2.984249 18 C 4.441622 3.877163 2.520488 1.541427 2.544076 19 H 4.691953 4.106991 2.715497 2.164951 2.820445 20 H 5.002119 4.170014 2.748413 2.166833 3.489933 21 H 5.534595 5.307648 4.246987 2.839864 3.404178 22 H 6.333828 5.982687 4.679979 3.495266 3.974409 23 H 3.027513 3.261313 2.709111 2.112751 1.100693 24 H 3.178329 2.816730 2.148940 1.098883 2.173906 25 H 3.034945 2.090775 1.102510 2.173088 2.802177 26 H 3.453912 2.129331 1.096106 2.193540 3.493866 27 H 2.176443 1.089884 2.219247 3.525291 3.973907 28 Br 2.324391 2.067068 2.950292 3.308237 3.818107 29 C 2.499440 3.691443 4.229196 3.578648 2.622776 30 H 2.685352 4.031789 4.877474 4.478559 3.579247 31 H 2.848891 3.726221 4.148635 3.381479 2.848322 32 H 3.439767 4.618513 4.958211 4.078840 2.888751 33 H 2.752647 3.538638 3.791572 3.804933 2.646273 34 H 3.383379 4.509419 4.751620 4.231526 2.723109 35 H 3.327523 4.765776 5.692962 5.597148 4.388595 36 H 3.899361 5.102675 5.856392 5.934502 4.681141 37 H 2.815416 3.520973 4.523175 5.218632 4.530811 38 H 3.439617 4.466425 5.721026 6.269024 5.487998 39 H 2.135808 3.311935 4.652125 4.954172 4.409075 40 H 2.148676 2.604306 4.086850 4.919987 4.741347 11 12 13 14 15 11 C 0.000000 12 H 1.096727 0.000000 13 H 1.097509 1.761233 0.000000 14 C 1.536455 2.164078 2.156273 0.000000 15 H 2.162889 2.483013 2.461923 1.095600 0.000000 16 H 2.167716 2.476576 3.063870 1.099305 1.758810 17 C 2.533967 3.479072 2.801594 1.533187 2.173322 18 C 2.953750 3.950432 3.357897 2.524661 3.478779 19 H 3.367894 4.189060 4.038371 2.804139 3.806590 20 H 3.949182 4.988404 4.176251 3.481451 4.320978 21 H 2.819290 3.809776 2.641041 2.165498 2.480994 22 H 3.486751 4.313192 3.802997 2.173548 2.523728 23 H 2.129917 2.493618 3.049147 2.712835 3.717602 24 H 2.808388 3.814049 2.642047 3.366427 4.182213 25 H 4.200674 4.882448 4.780934 4.513898 5.606163 26 H 4.723129 5.623018 4.945972 5.019317 6.030522 27 H 5.471864 6.039595 5.724205 6.308533 7.330038 28 Br 4.872409 5.535811 4.611194 5.919418 6.726956 29 C 2.916515 2.931387 2.692520 4.439550 4.962832 30 H 3.988007 3.888508 3.760693 5.517284 6.026724 31 H 3.022737 3.334087 2.456371 4.429497 4.906087 32 H 2.649984 2.326631 2.438655 4.155825 4.486305 33 H 3.653252 3.472694 4.439432 4.595729 5.447652 34 H 3.008053 2.386767 3.648660 4.193808 4.767823 35 H 4.980642 4.528017 5.222501 6.402181 6.978990 36 H 5.404887 4.887622 5.961029 6.591983 7.250358 37 H 5.811670 5.755221 6.340595 6.901711 7.808059 38 H 6.586974 6.412225 6.905599 7.890891 8.686591 39 H 5.407771 5.475186 5.382031 6.826478 7.564710 40 H 6.068149 6.314797 6.205989 7.284522 8.184178 16 17 18 19 20 16 H 0.000000 17 C 2.165521 0.000000 18 C 2.811096 1.533047 0.000000 19 H 2.643203 2.161681 1.100274 0.000000 20 H 3.814094 2.175996 1.097313 1.761137 0.000000 21 H 3.070679 1.099175 2.165116 3.068289 2.485541 22 H 2.481080 1.095523 2.164580 2.469637 2.510760 23 H 2.540217 3.261540 2.699647 2.520626 3.702581 24 H 4.047424 2.805692 2.149035 3.055477 2.457345 25 H 4.427197 4.163738 2.744888 2.476214 3.075946 26 H 5.260672 4.232254 2.786545 3.067190 2.561782 27 H 6.456120 6.043772 4.733400 4.842322 4.898781 28 Br 6.481556 5.609953 4.719335 5.350387 4.843979 29 C 4.968721 5.061294 4.894387 5.395697 5.652592 30 H 5.996900 6.136555 5.878207 6.344181 6.589837 31 H 5.150109 4.788882 4.673765 5.369865 5.285732 32 H 4.671044 5.051547 5.176437 5.636586 6.039959 33 H 4.314256 5.347998 4.722287 4.451771 5.631020 34 H 4.102370 5.295536 5.140401 5.104252 6.154545 35 H 6.496423 7.280800 6.893790 7.001387 7.742209 36 H 6.389994 7.531379 7.037005 6.866565 7.935646 37 H 6.743113 7.373352 6.420634 6.223158 7.072672 38 H 7.884402 8.452722 7.635347 7.614378 8.289297 39 H 7.146579 7.191092 6.476934 6.795708 7.023602 40 H 7.478018 7.405449 6.369065 6.542854 6.755901 21 22 23 24 25 21 H 0.000000 22 H 1.758780 0.000000 23 H 3.964051 4.063210 0.000000 24 H 2.649631 3.799685 3.034970 0.000000 25 H 4.753804 4.805067 2.530418 3.066942 0.000000 26 H 4.465839 4.889714 3.720039 2.498343 1.755462 27 H 6.300572 6.883290 4.134391 3.817724 2.520149 28 Br 5.420493 6.603333 4.590441 2.821938 3.920142 29 C 5.013756 6.137332 3.448588 3.426065 4.807222 30 H 6.072123 7.215831 4.298728 4.300770 5.442073 31 H 4.524003 5.879011 3.864883 2.902631 4.926460 32 H 5.027542 6.074820 3.612450 3.994655 5.434000 33 H 5.972315 6.153915 2.105437 4.573140 3.462022 34 H 5.758951 6.161974 2.610333 4.748609 4.710384 35 H 7.531821 8.268980 4.562625 5.841352 5.836283 36 H 8.016638 8.398816 4.428081 6.469139 5.663768 37 H 7.856887 8.238857 4.278397 5.785022 4.276604 38 H 8.774927 9.412215 5.493495 6.597349 5.726195 39 H 7.241915 8.246581 4.891720 4.912836 5.118648 40 H 7.573657 8.380798 5.011342 5.045019 4.402228 26 27 28 29 30 26 H 0.000000 27 H 2.518794 0.000000 28 Br 3.150759 2.564411 0.000000 29 C 5.102822 4.596128 3.451344 0.000000 30 H 5.723911 4.759934 3.613134 1.091903 0.000000 31 H 4.850167 4.674118 2.990236 1.092993 1.766631 32 H 5.872924 5.557956 4.496116 1.090903 1.760659 33 H 4.869343 4.090633 4.999734 3.499152 3.875158 34 H 5.838886 5.273999 5.392099 2.717882 3.147368 35 H 6.690607 5.225681 5.182629 2.904757 2.356047 36 H 6.898411 5.423406 6.117136 4.140683 3.900839 37 H 5.382861 3.416055 4.876319 4.507568 4.308824 38 H 6.546295 4.370652 5.166681 4.552982 3.945744 39 H 5.378030 3.554019 3.123810 2.869735 2.175471 40 H 4.642903 2.303545 3.022195 4.117001 3.737808 31 32 33 34 35 31 H 0.000000 32 H 1.773247 0.000000 33 H 4.345098 3.713416 0.000000 34 H 3.697783 2.444394 1.756108 0.000000 35 H 3.929689 3.085396 3.068182 2.527866 0.000000 36 H 5.197925 4.233152 2.434097 2.506454 1.756947 37 H 5.284314 5.117339 2.562388 3.779303 3.076339 38 H 5.348683 5.160383 3.757581 4.335107 2.500060 39 H 3.326158 3.778153 3.984058 4.142619 2.598731 40 H 4.454198 5.095323 4.124728 4.946573 3.810925 36 37 38 39 40 36 H 0.000000 37 H 2.476495 0.000000 38 H 2.555757 1.761509 0.000000 39 H 3.765112 3.066275 2.434651 0.000000 40 H 4.330041 2.524678 2.502173 1.762850 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 2.725024 0.401349 0.288143 2 6 0 2.981329 1.797026 0.920233 3 6 0 2.120858 2.844144 0.215616 4 6 0 0.649618 2.445699 0.312275 5 6 0 0.264007 1.027620 -0.300033 6 6 0 1.256707 0.070293 0.320933 7 6 0 0.817386 -1.051659 1.168033 8 6 0 -0.624402 -1.206092 1.552629 9 6 0 -1.595641 -0.690859 0.484427 10 6 0 -1.245546 0.766727 0.108937 11 6 0 -2.265989 1.325556 -0.907699 12 1 0 -2.041333 2.373984 -1.138217 13 1 0 -2.191220 0.770722 -1.851678 14 6 0 -3.705774 1.215493 -0.382726 15 1 0 -4.399225 1.595724 -1.140940 16 1 0 -3.825231 1.858850 0.500616 17 6 0 -4.055092 -0.231585 -0.015842 18 6 0 -3.047405 -0.797538 0.991380 19 1 0 -3.135409 -0.247750 1.940375 20 1 0 -3.275795 -1.846992 1.216276 21 1 0 -4.056796 -0.851866 -0.923274 22 1 0 -5.066517 -0.287106 0.401421 23 1 0 -1.397390 1.338689 1.037015 24 1 0 -1.502763 -1.329912 -0.404689 25 1 0 -0.750864 -0.632656 2.485745 26 1 0 -0.817919 -2.252947 1.813579 27 1 0 1.560739 -1.426531 1.871413 28 35 0 1.214552 -2.069046 -0.586947 29 6 0 0.485321 1.063360 -1.839155 30 1 0 1.537059 1.195634 -2.101075 31 1 0 0.138753 0.134179 -2.298662 32 1 0 -0.069223 1.895042 -2.276026 33 1 0 0.358689 2.451279 1.370473 34 1 0 0.000028 3.169577 -0.191362 35 1 0 2.437655 2.961437 -0.827567 36 1 0 2.252718 3.821893 0.693051 37 1 0 2.750133 1.773471 1.992886 38 1 0 4.050865 2.010793 0.828975 39 1 0 3.066660 0.441153 -0.750611 40 1 0 3.304666 -0.377246 0.792507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5372390 0.3687297 0.2656201 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 1645.3846300329 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= 7.22D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556292/Gau-18864.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000631 0.000143 -0.001155 Ang= 0.15 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) = -3157.51044068 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.000281048 -0.000165866 -0.000176015 2 6 0.000142908 -0.000015046 0.000475057 3 6 -0.000029374 0.000209298 -0.000084975 4 6 -0.000159454 -0.000006712 0.000855819 5 6 -0.000154348 -0.000114968 -0.000911101 6 6 0.000628559 -0.000477019 0.001704394 7 6 0.000923513 -0.000993778 -0.001586286 8 6 -0.000432089 0.000558274 -0.000360363 9 6 -0.000103232 -0.000205350 -0.000459549 10 6 -0.000338724 0.000450444 0.000561889 11 6 -0.000059617 -0.000583064 -0.000116685 12 1 -0.000117942 -0.000112172 -0.000007027 13 1 0.000059304 -0.000209503 -0.000019036 14 6 -0.000083336 0.000034657 -0.000207600 15 1 -0.000017134 -0.000069094 0.000059994 16 1 -0.000015290 -0.000033669 -0.000023418 17 6 -0.000015231 0.000173717 0.000120988 18 6 0.000119440 0.000082383 -0.000081253 19 1 -0.000029168 -0.000017623 0.000003480 20 1 -0.000028860 -0.000084258 0.000036474 21 1 -0.000040546 -0.000034540 0.000045133 22 1 0.000022942 -0.000016933 -0.000044328 23 1 -0.000144543 -0.000152853 0.000179459 24 1 -0.000009641 -0.000157910 -0.000052215 25 1 -0.000037685 -0.000050159 0.000259370 26 1 0.000128116 0.000003334 0.000236232 27 1 -0.000051374 0.000415877 -0.000037575 28 35 -0.000472358 0.000754256 -0.000148552 29 6 -0.000162099 0.000526054 -0.000088886 30 1 -0.000042090 0.000030097 0.000065080 31 1 0.000158728 0.000060294 -0.000003933 32 1 0.000184525 0.000142977 0.000092888 33 1 0.000144276 -0.000032971 -0.000041549 34 1 0.000000862 -0.000020795 -0.000073562 35 1 -0.000027486 0.000055866 -0.000005109 36 1 0.000052642 -0.000049299 -0.000022957 37 1 -0.000036646 -0.000052436 -0.000105543 38 1 -0.000052195 0.000006400 -0.000102901 39 1 -0.000148513 -0.000080076 0.000017241 40 1 -0.000037886 0.000232163 0.000046921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704394 RMS 0.000339820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000920377 RMS 0.000173605 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= -1.19D-04 DEPred=-1.13D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.7620D+00 3.1502D-01 Trust test= 1.05D+00 RLast= 1.05D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00228 0.00357 0.00470 0.00483 0.00551 Eigenvalues --- 0.00594 0.00615 0.00940 0.01488 0.01683 Eigenvalues --- 0.01783 0.02149 0.02412 0.02639 0.03065 Eigenvalues --- 0.03179 0.03520 0.03597 0.03735 0.04123 Eigenvalues --- 0.04188 0.04253 0.04404 0.04648 0.04721 Eigenvalues --- 0.04731 0.04801 0.04869 0.04902 0.05070 Eigenvalues --- 0.05263 0.05357 0.05380 0.05490 0.05566 Eigenvalues --- 0.05648 0.05807 0.05872 0.06056 0.06583 Eigenvalues --- 0.06888 0.07712 0.07821 0.07866 0.07967 Eigenvalues --- 0.08045 0.08107 0.08183 0.08247 0.08327 Eigenvalues --- 0.08405 0.08516 0.08861 0.09681 0.10050 Eigenvalues --- 0.11127 0.11392 0.11910 0.12041 0.12803 Eigenvalues --- 0.13415 0.13824 0.14673 0.15374 0.15937 Eigenvalues --- 0.16008 0.16135 0.16254 0.17646 0.17692 Eigenvalues --- 0.18815 0.20025 0.20225 0.23253 0.24669 Eigenvalues --- 0.26313 0.26632 0.27130 0.27528 0.27793 Eigenvalues --- 0.28083 0.28220 0.28462 0.28664 0.28747 Eigenvalues --- 0.28866 0.29348 0.29685 0.30997 0.31503 Eigenvalues --- 0.31874 0.31884 0.31898 0.31910 0.31932 Eigenvalues --- 0.31957 0.31963 0.31976 0.31997 0.32008 Eigenvalues --- 0.32056 0.32075 0.32081 0.32101 0.32114 Eigenvalues --- 0.32130 0.32138 0.32160 0.32217 0.32252 Eigenvalues --- 0.32315 0.32586 0.32849 0.34952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-8.14103144D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13427 0.01765 -0.24459 0.09267 Iteration 1 RMS(Cart)= 0.00677971 RMS(Int)= 0.00004904 Iteration 2 RMS(Cart)= 0.00002756 RMS(Int)= 0.00004483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93556 0.00024 0.00112 0.00135 0.00242 2.93798 R2 2.84504 0.00000 0.00090 -0.00174 -0.00076 2.84428 R3 2.06777 -0.00001 -0.00059 0.00010 -0.00049 2.06728 R4 2.06714 -0.00001 -0.00036 -0.00009 -0.00045 2.06669 R5 2.88662 -0.00009 0.00001 -0.00007 -0.00014 2.88647 R6 2.07405 -0.00004 0.00004 -0.00021 -0.00017 2.07388 R7 2.06830 -0.00001 -0.00014 -0.00008 -0.00021 2.06809 R8 2.88618 -0.00017 -0.00000 -0.00087 -0.00095 2.88523 R9 2.07212 -0.00006 -0.00017 -0.00033 -0.00050 2.07162 R10 2.07123 -0.00004 0.00000 -0.00006 -0.00006 2.07117 R11 3.00850 0.00064 0.00062 0.00381 0.00446 3.01297 R12 2.07393 -0.00011 0.00004 -0.00055 -0.00051 2.07342 R13 2.06976 -0.00004 0.00027 -0.00036 -0.00009 2.06967 R14 2.85813 -0.00054 0.00019 -0.00216 -0.00184 2.85629 R15 2.99632 -0.00092 -0.00099 -0.00026 -0.00121 2.99510 R16 2.93921 -0.00048 -0.00204 -0.00009 -0.00213 2.93708 R17 2.78333 0.00090 0.00281 -0.00050 0.00232 2.78564 R18 4.39246 0.00047 0.00159 0.01086 0.01248 4.40494 R19 2.83491 0.00010 0.00056 0.00019 0.00071 2.83563 R20 2.05958 0.00001 -0.00016 -0.00003 -0.00019 2.05940 R21 3.90619 -0.00070 -0.00547 -0.00569 -0.01119 3.89500 R22 2.89679 -0.00019 -0.00028 -0.00083 -0.00117 2.89562 R23 2.08344 0.00016 -0.00080 0.00088 0.00009 2.08353 R24 2.07134 -0.00025 0.00040 -0.00116 -0.00076 2.07058 R25 2.92029 0.00022 0.00064 0.00051 0.00120 2.92149 R26 2.91288 -0.00003 0.00005 0.00029 0.00034 2.91322 R27 2.07659 0.00012 -0.00026 0.00021 -0.00005 2.07654 R28 2.91970 -0.00041 -0.00027 -0.00034 -0.00060 2.91910 R29 2.08001 0.00009 -0.00012 0.00006 -0.00006 2.07995 R30 2.07251 -0.00000 0.00014 -0.00029 -0.00015 2.07237 R31 2.07399 0.00016 -0.00001 0.00025 0.00024 2.07423 R32 2.90348 0.00005 0.00010 0.00005 0.00014 2.90362 R33 2.07038 -0.00002 -0.00015 -0.00003 -0.00018 2.07020 R34 2.07739 -0.00003 -0.00011 -0.00013 -0.00024 2.07715 R35 2.89730 0.00001 0.00030 -0.00039 -0.00012 2.89718 R36 2.89704 0.00005 0.00032 -0.00018 0.00013 2.89716 R37 2.07714 -0.00004 -0.00018 -0.00011 -0.00029 2.07685 R38 2.07024 -0.00001 -0.00011 -0.00002 -0.00013 2.07011 R39 2.07922 0.00001 -0.00012 0.00001 -0.00011 2.07911 R40 2.07362 -0.00005 -0.00007 -0.00021 -0.00028 2.07334 R41 2.06340 0.00000 -0.00021 -0.00010 -0.00031 2.06309 R42 2.06546 0.00005 0.00027 -0.00017 0.00010 2.06555 R43 2.06151 0.00022 -0.00021 0.00021 -0.00000 2.06150 A1 1.92796 0.00007 -0.00214 -0.00052 -0.00247 1.92549 A2 1.87767 -0.00005 0.00006 0.00067 0.00071 1.87838 A3 1.94384 -0.00004 -0.00128 -0.00059 -0.00195 1.94189 A4 1.91047 0.00008 0.00183 0.00203 0.00390 1.91436 A5 1.92862 -0.00010 0.00061 -0.00215 -0.00169 1.92693 A6 1.87356 0.00004 0.00106 0.00074 0.00182 1.87537 A7 1.91266 0.00003 -0.00005 0.00109 0.00108 1.91374 A8 1.92158 -0.00005 0.00011 -0.00128 -0.00122 1.92036 A9 1.87840 -0.00010 0.00102 -0.00173 -0.00070 1.87771 A10 1.92503 -0.00000 -0.00107 0.00075 -0.00028 1.92475 A11 1.95856 0.00012 0.00006 0.00116 0.00115 1.95971 A12 1.86662 -0.00001 -0.00000 -0.00012 -0.00012 1.86650 A13 1.91198 -0.00012 -0.00045 0.00044 0.00010 1.91208 A14 1.92775 0.00003 0.00066 -0.00057 0.00007 1.92782 A15 1.92070 0.00006 -0.00068 0.00078 0.00005 1.92075 A16 1.94596 0.00004 0.00100 -0.00107 -0.00013 1.94583 A17 1.89763 0.00002 -0.00093 0.00084 -0.00011 1.89752 A18 1.85900 -0.00003 0.00039 -0.00039 0.00002 1.85901 A19 2.02791 0.00000 0.00019 0.00002 0.00033 2.02824 A20 1.89131 0.00003 0.00028 0.00067 0.00095 1.89226 A21 1.94959 0.00005 0.00112 -0.00009 0.00096 1.95055 A22 1.88721 -0.00002 -0.00044 0.00043 -0.00004 1.88717 A23 1.84231 -0.00006 -0.00136 -0.00103 -0.00243 1.83988 A24 1.85750 -0.00001 0.00016 -0.00002 0.00015 1.85765 A25 1.82029 0.00003 -0.00096 -0.00083 -0.00170 1.81859 A26 1.85247 0.00012 -0.00065 0.00106 0.00032 1.85278 A27 1.90251 -0.00002 0.00018 -0.00054 -0.00036 1.90215 A28 1.99855 -0.00001 0.00099 0.00008 0.00109 1.99964 A29 1.90438 0.00029 0.00013 0.00204 0.00215 1.90653 A30 1.97631 -0.00038 0.00014 -0.00183 -0.00167 1.97464 A31 2.08518 0.00001 0.00074 0.00106 0.00214 2.08732 A32 2.06114 0.00016 -0.00192 0.00040 -0.00173 2.05941 A33 1.78398 0.00022 0.00256 -0.00099 0.00140 1.78538 A34 2.12059 -0.00015 0.00083 -0.00066 0.00013 2.12072 A35 1.99358 0.00009 0.00028 0.00138 0.00159 1.99518 A36 2.10892 0.00010 -0.00256 0.00017 -0.00238 2.10655 A37 2.01501 0.00023 -0.00118 0.00052 -0.00075 2.01425 A38 2.04277 -0.00042 0.00121 -0.00445 -0.00335 2.03941 A39 1.93013 0.00002 0.00124 0.00168 0.00289 1.93303 A40 1.82099 0.00008 0.00146 0.00049 0.00196 1.82295 A41 1.97761 -0.00041 -0.00055 -0.00270 -0.00329 1.97432 A42 1.84801 0.00005 -0.00020 0.00001 -0.00011 1.84790 A43 1.90607 0.00021 0.00249 0.00040 0.00288 1.90895 A44 1.92014 0.00015 -0.00036 0.00058 0.00025 1.92040 A45 1.95525 0.00004 -0.00116 0.00052 -0.00060 1.95465 A46 1.84939 -0.00002 -0.00020 0.00143 0.00118 1.85058 A47 1.92070 -0.00004 0.00144 -0.00181 -0.00038 1.92032 A48 1.92228 0.00014 -0.00058 0.00188 0.00131 1.92359 A49 1.89105 -0.00003 0.00032 -0.00038 -0.00008 1.89097 A50 1.93752 -0.00010 -0.00089 0.00061 -0.00026 1.93726 A51 1.91004 0.00005 0.00027 -0.00064 -0.00035 1.90969 A52 1.88122 -0.00001 -0.00057 0.00034 -0.00025 1.88097 A53 2.01923 0.00034 -0.00055 -0.00052 -0.00100 2.01823 A54 1.98184 -0.00077 0.00090 -0.00331 -0.00245 1.97938 A55 1.83726 0.00009 0.00070 0.00080 0.00147 1.83873 A56 1.92987 0.00017 0.00048 -0.00168 -0.00122 1.92865 A57 1.82761 -0.00004 -0.00036 0.00250 0.00213 1.82974 A58 1.85016 0.00029 -0.00140 0.00339 0.00201 1.85217 A59 1.92706 -0.00003 0.00016 -0.00135 -0.00120 1.92587 A60 1.91570 0.00003 -0.00009 0.00115 0.00106 1.91676 A61 1.94784 -0.00022 -0.00044 -0.00034 -0.00076 1.94709 A62 1.86349 -0.00007 -0.00006 -0.00023 -0.00028 1.86321 A63 1.90948 0.00016 -0.00010 -0.00017 -0.00029 1.90919 A64 1.89812 0.00014 0.00055 0.00098 0.00153 1.89965 A65 1.90901 -0.00012 -0.00029 -0.00030 -0.00060 1.90841 A66 1.91183 -0.00003 0.00006 -0.00065 -0.00061 1.91122 A67 1.94215 0.00015 0.00050 0.00082 0.00134 1.94349 A68 1.85898 0.00003 0.00015 -0.00003 0.00013 1.85911 A69 1.92725 0.00005 -0.00017 0.00029 0.00011 1.92736 A70 1.91275 -0.00008 -0.00027 -0.00017 -0.00044 1.91231 A71 1.93467 0.00001 0.00022 -0.00007 0.00016 1.93482 A72 1.91285 -0.00004 0.00017 -0.00063 -0.00046 1.91239 A73 1.92765 0.00004 -0.00047 0.00054 0.00006 1.92770 A74 1.91250 -0.00001 0.00015 -0.00083 -0.00069 1.91181 A75 1.91548 -0.00000 -0.00024 0.00091 0.00068 1.91616 A76 1.85918 0.00000 0.00018 0.00007 0.00025 1.85943 A77 1.95783 -0.00011 -0.00071 -0.00030 -0.00099 1.95684 A78 1.90119 0.00001 0.00004 0.00011 0.00015 1.90134 A79 1.90670 -0.00001 0.00062 -0.00052 0.00009 1.90680 A80 1.90671 0.00005 -0.00005 0.00060 0.00056 1.90727 A81 1.92934 0.00007 0.00011 -0.00009 0.00001 1.92935 A82 1.85925 -0.00001 0.00003 0.00022 0.00025 1.85950 A83 1.95758 -0.00006 0.00056 -0.00038 0.00017 1.95775 A84 1.92983 0.00010 -0.00074 0.00125 0.00051 1.93034 A85 1.91928 -0.00014 -0.00057 -0.00020 -0.00078 1.91850 A86 1.88342 0.00006 0.00048 0.00047 0.00095 1.88437 A87 1.87677 0.00009 -0.00008 -0.00019 -0.00027 1.87650 A88 1.89502 -0.00005 0.00038 -0.00100 -0.00062 1.89440 D1 -0.96058 0.00002 -0.00136 0.00144 -0.00002 -0.96061 D2 1.15971 0.00000 -0.00267 0.00226 -0.00045 1.15926 D3 -3.09489 -0.00009 -0.00204 0.00045 -0.00164 -3.09653 D4 1.12379 0.00013 -0.00026 0.00401 0.00371 1.12750 D5 -3.03910 0.00011 -0.00156 0.00483 0.00328 -3.03582 D6 -1.01052 0.00002 -0.00093 0.00302 0.00210 -1.00842 D7 -3.11074 0.00012 0.00035 0.00498 0.00525 -3.10549 D8 -0.99044 0.00011 -0.00096 0.00580 0.00482 -0.98563 D9 1.03814 0.00002 -0.00033 0.00399 0.00363 1.04178 D10 0.96367 -0.00007 0.00131 0.00137 0.00271 0.96638 D11 -1.98804 -0.00014 0.00272 -0.00321 -0.00048 -1.98853 D12 -3.09954 0.00026 0.00451 0.00310 0.00760 -3.09194 D13 -1.10076 -0.00010 0.00132 -0.00039 0.00094 -1.09982 D14 2.23071 -0.00017 0.00273 -0.00497 -0.00226 2.22846 D15 1.11922 0.00023 0.00452 0.00135 0.00582 1.12505 D16 3.12263 -0.00014 -0.00144 -0.00125 -0.00266 3.11997 D17 0.17092 -0.00021 -0.00003 -0.00583 -0.00585 0.16507 D18 -0.94057 0.00019 0.00177 0.00048 0.00223 -0.93834 D19 0.99992 0.00001 0.00184 -0.00222 -0.00041 0.99951 D20 -1.15014 0.00002 0.00044 -0.00079 -0.00036 -1.15050 D21 3.08537 0.00001 -0.00002 -0.00044 -0.00045 3.08492 D22 -1.11830 0.00006 0.00243 -0.00182 0.00058 -1.11772 D23 3.01482 0.00006 0.00104 -0.00038 0.00063 3.01546 D24 0.96715 0.00005 0.00058 -0.00003 0.00054 0.96769 D25 3.08567 -0.00001 0.00312 -0.00292 0.00017 3.08584 D26 0.93560 -0.00001 0.00173 -0.00149 0.00022 0.93582 D27 -1.11207 -0.00002 0.00127 -0.00114 0.00013 -1.11194 D28 -1.01741 -0.00000 -0.00048 0.00210 0.00159 -1.01582 D29 1.11039 -0.00000 -0.00070 0.00320 0.00252 1.11291 D30 -3.13207 0.00003 0.00030 0.00354 0.00384 -3.12823 D31 1.12186 -0.00002 0.00072 0.00096 0.00166 1.12352 D32 -3.03352 -0.00002 0.00050 0.00207 0.00258 -3.03094 D33 -0.99280 0.00002 0.00150 0.00241 0.00391 -0.98889 D34 -3.11699 -0.00002 0.00121 0.00037 0.00154 -3.11545 D35 -0.98918 -0.00002 0.00099 0.00147 0.00246 -0.98672 D36 1.05154 0.00001 0.00199 0.00181 0.00379 1.05533 D37 0.88582 0.00005 -0.00063 -0.00012 -0.00069 0.88513 D38 3.00274 0.00011 -0.00025 0.00006 -0.00013 3.00261 D39 -1.14631 -0.00028 -0.00036 -0.00181 -0.00213 -1.14844 D40 -1.24415 0.00003 -0.00079 -0.00136 -0.00213 -1.24628 D41 0.87277 0.00009 -0.00041 -0.00117 -0.00157 0.87120 D42 3.00691 -0.00031 -0.00052 -0.00304 -0.00358 3.00333 D43 3.05669 0.00008 -0.00012 -0.00103 -0.00112 3.05557 D44 -1.10957 0.00014 0.00026 -0.00085 -0.00056 -1.11014 D45 1.02456 -0.00026 0.00015 -0.00272 -0.00257 1.02199 D46 -0.86814 0.00009 -0.00049 -0.00199 -0.00252 -0.87066 D47 2.07691 0.00020 -0.00224 0.00288 0.00060 2.07750 D48 -2.98665 -0.00032 -0.00509 -0.00278 -0.00792 -2.99457 D49 -2.88500 -0.00006 0.00041 -0.00280 -0.00238 -2.88737 D50 0.06005 0.00005 -0.00134 0.00208 0.00073 0.06079 D51 1.27967 -0.00048 -0.00418 -0.00358 -0.00778 1.27190 D52 1.16268 0.00021 -0.00072 -0.00211 -0.00282 1.15986 D53 -2.17546 0.00032 -0.00247 0.00277 0.00029 -2.17517 D54 -0.95583 -0.00020 -0.00531 -0.00290 -0.00822 -0.96406 D55 -2.47638 -0.00018 0.00617 -0.00051 0.00560 -2.47079 D56 1.54787 0.00001 0.00509 0.00570 0.01073 1.55859 D57 -0.46828 0.00001 0.00589 0.00281 0.00866 -0.45962 D58 -0.47828 -0.00007 0.00510 -0.00081 0.00430 -0.47398 D59 -2.73721 0.00011 0.00402 0.00541 0.00943 -2.72778 D60 1.52982 0.00011 0.00482 0.00252 0.00736 1.53719 D61 1.72028 -0.00001 0.00629 0.00051 0.00679 1.72707 D62 -0.53865 0.00018 0.00522 0.00672 0.01192 -0.52673 D63 -2.55480 0.00017 0.00602 0.00384 0.00985 -2.54495 D64 1.13228 0.00005 -0.01076 0.00462 -0.00607 1.12621 D65 -3.04775 0.00016 -0.01027 0.00582 -0.00438 -3.05213 D66 -0.95522 0.00007 -0.01064 0.00525 -0.00532 -0.96055 D67 -0.84540 -0.00012 -0.00978 0.00481 -0.00500 -0.85040 D68 1.25776 -0.00001 -0.00930 0.00601 -0.00331 1.25444 D69 -2.93290 -0.00010 -0.00967 0.00544 -0.00425 -2.93715 D70 -3.09331 -0.00005 -0.01136 0.00446 -0.00694 -3.10025 D71 -0.99016 0.00006 -0.01087 0.00566 -0.00525 -0.99541 D72 1.10237 -0.00003 -0.01124 0.00509 -0.00619 1.09618 D73 2.84392 -0.00011 -0.00527 -0.00132 -0.00656 2.83736 D74 0.21699 0.00023 -0.00019 0.00765 0.00743 0.22442 D75 -0.10374 -0.00020 -0.00386 -0.00621 -0.01004 -0.11378 D76 -2.73067 0.00013 0.00121 0.00277 0.00395 -2.72672 D77 0.55403 0.00023 0.00558 0.00846 0.01401 0.56804 D78 -1.55205 0.00024 0.00639 0.00931 0.01569 -1.53636 D79 2.74672 0.00014 0.00562 0.00746 0.01304 2.75976 D80 -3.11003 0.00007 -0.00021 0.00077 0.00056 -3.10947 D81 1.06707 0.00009 0.00060 0.00163 0.00224 1.06932 D82 -0.91734 -0.00001 -0.00016 -0.00022 -0.00041 -0.91775 D83 -1.02864 -0.00011 0.00349 -0.00043 0.00306 -1.02558 D84 -3.13472 -0.00009 0.00430 0.00042 0.00474 -3.12998 D85 1.16405 -0.00019 0.00354 -0.00142 0.00209 1.16615 D86 -0.93435 -0.00004 -0.00322 -0.00631 -0.00958 -0.94392 D87 -3.07601 0.00003 -0.00268 -0.00713 -0.00987 -3.08588 D88 1.15341 -0.00002 -0.00185 -0.00838 -0.01027 1.14314 D89 1.13039 -0.00014 -0.00400 -0.00763 -0.01166 1.11874 D90 -1.01127 -0.00007 -0.00346 -0.00845 -0.01196 -1.02322 D91 -3.06503 -0.00012 -0.00263 -0.00971 -0.01236 -3.07738 D92 -3.10049 -0.00003 -0.00523 -0.00515 -0.01039 -3.11088 D93 1.04103 0.00003 -0.00469 -0.00597 -0.01069 1.03035 D94 -1.01273 -0.00002 -0.00387 -0.00722 -0.01109 -1.02381 D95 0.91412 0.00031 -0.00264 0.00328 0.00062 0.91474 D96 -3.08515 -0.00033 -0.00138 -0.00356 -0.00497 -3.09012 D97 -1.09947 0.00005 -0.00297 0.00092 -0.00207 -1.10154 D98 3.04679 0.00038 -0.00298 0.00484 0.00184 3.04863 D99 -0.95248 -0.00026 -0.00172 -0.00200 -0.00374 -0.95623 D100 1.03320 0.00013 -0.00331 0.00248 -0.00084 1.03236 D101 -1.16205 0.00034 -0.00406 0.00523 0.00116 -1.16089 D102 1.12186 -0.00030 -0.00280 -0.00161 -0.00443 1.11743 D103 3.10755 0.00009 -0.00439 0.00287 -0.00153 3.10602 D104 3.09389 -0.00002 0.00240 0.00006 0.00249 3.09638 D105 0.98079 -0.00003 0.00290 -0.00058 0.00233 0.98312 D106 -1.04369 -0.00001 0.00250 -0.00062 0.00189 -1.04179 D107 0.96214 0.00001 0.00157 0.00065 0.00225 0.96439 D108 -1.15095 0.00000 0.00207 0.00000 0.00209 -1.14887 D109 3.10775 0.00002 0.00168 -0.00003 0.00165 3.10941 D110 -1.12947 0.00001 0.00213 0.00086 0.00299 -1.12648 D111 3.04062 0.00001 0.00262 0.00021 0.00282 3.04344 D112 1.01614 0.00002 0.00223 0.00017 0.00239 1.01853 D113 -0.88229 0.00006 0.00012 -0.00507 -0.00489 -0.88718 D114 1.16744 -0.00003 0.00010 -0.00546 -0.00531 1.16213 D115 -3.01011 0.00003 0.00044 -0.00368 -0.00317 -3.01327 D116 3.09756 0.00012 -0.00035 0.00019 -0.00018 3.09738 D117 -1.13590 0.00004 -0.00037 -0.00020 -0.00060 -1.13649 D118 0.96974 0.00009 -0.00003 0.00158 0.00155 0.97129 D119 1.12622 -0.00006 0.00058 -0.00373 -0.00316 1.12306 D120 -3.10724 -0.00015 0.00056 -0.00412 -0.00358 -3.11081 D121 -1.00160 -0.00010 0.00090 -0.00234 -0.00143 -1.00303 D122 -3.11493 -0.00005 0.00149 -0.00174 -0.00026 -3.11520 D123 1.13683 0.00000 0.00144 -0.00116 0.00027 1.13709 D124 -0.98088 0.00003 0.00141 -0.00105 0.00035 -0.98053 D125 1.03033 0.00003 0.00164 0.00032 0.00196 1.03229 D126 -1.00110 0.00008 0.00159 0.00089 0.00249 -0.99861 D127 -3.11881 0.00011 0.00157 0.00101 0.00258 -3.11623 D128 -0.99905 -0.00006 0.00146 0.00014 0.00160 -0.99744 D129 -3.03047 -0.00000 0.00141 0.00072 0.00213 -3.02834 D130 1.13500 0.00003 0.00138 0.00083 0.00222 1.13722 D131 0.96737 -0.00000 -0.00052 -0.00094 -0.00148 0.96589 D132 -1.14585 0.00003 -0.00096 0.00055 -0.00042 -1.14626 D133 3.09424 0.00003 -0.00099 0.00053 -0.00047 3.09377 D134 3.09083 -0.00002 -0.00067 -0.00058 -0.00125 3.08958 D135 0.97762 0.00002 -0.00110 0.00091 -0.00019 0.97743 D136 -1.06548 0.00001 -0.00114 0.00089 -0.00025 -1.06572 D137 -1.14980 -0.00000 -0.00074 -0.00054 -0.00129 -1.15110 D138 3.02017 0.00003 -0.00118 0.00095 -0.00023 3.01993 D139 0.97707 0.00003 -0.00122 0.00093 -0.00029 0.97678 D140 -0.96477 0.00004 -0.00080 0.00167 0.00086 -0.96392 D141 1.14514 0.00002 -0.00124 0.00203 0.00078 1.14592 D142 -3.09756 0.00008 -0.00118 0.00260 0.00142 -3.09613 D143 1.14865 -0.00001 -0.00035 0.00029 -0.00007 1.14858 D144 -3.02462 -0.00004 -0.00080 0.00065 -0.00014 -3.02476 D145 -0.98413 0.00003 -0.00073 0.00123 0.00050 -0.98363 D146 -3.09875 -0.00001 -0.00019 0.00042 0.00022 -3.09853 D147 -0.98884 -0.00004 -0.00063 0.00078 0.00015 -0.98869 D148 1.05165 0.00002 -0.00057 0.00136 0.00079 1.05244 Item Value Threshold Converged? Maximum Force 0.000920 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.030308 0.001800 NO RMS Displacement 0.006784 0.001200 NO Predicted change in Energy=-4.042937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187317 -0.139341 -0.150772 2 6 0 -0.076347 -0.003664 1.375400 3 6 0 1.249286 0.182105 2.111137 4 6 0 1.974532 1.405763 1.556350 5 6 0 2.297078 1.385349 -0.004944 6 6 0 0.975257 1.041014 -0.652093 7 6 0 0.317095 1.961440 -1.596870 8 6 0 0.868166 3.336432 -1.836383 9 6 0 2.394855 3.401022 -1.722457 10 6 0 2.848805 2.828061 -0.360209 11 6 0 4.380218 2.955380 -0.202935 12 1 0 4.694030 2.589621 0.782144 13 1 0 4.884468 2.327631 -0.948903 14 6 0 4.847129 4.408504 -0.379992 15 1 0 5.937897 4.452882 -0.288410 16 1 0 4.439865 5.026455 0.432699 17 6 0 4.399962 4.977811 -1.731433 18 6 0 2.881356 4.852944 -1.900785 19 1 0 2.379374 5.491446 -1.158621 20 1 0 2.572615 5.219258 -2.887833 21 1 0 4.906039 4.437902 -2.543982 22 1 0 4.698088 6.028034 -1.821839 23 1 0 2.407466 3.501701 0.390045 24 1 0 2.827957 2.800092 -2.534117 25 1 0 0.404826 3.984126 -1.073862 26 1 0 0.512888 3.706882 -2.804427 27 1 0 -0.761548 1.839745 -1.693569 28 35 0 1.109143 0.613034 -2.939546 29 6 0 3.320003 0.251742 -0.295139 30 1 0 2.909495 -0.737601 -0.083995 31 1 0 3.629203 0.271796 -1.343347 32 1 0 4.204701 0.380378 0.330022 33 1 0 1.366701 2.294417 1.767763 34 1 0 2.938729 1.565034 2.050793 35 1 0 1.864147 -0.721561 2.026868 36 1 0 1.066982 0.336240 3.180840 37 1 0 -0.740802 0.848332 1.567762 38 1 0 -0.608727 -0.902979 1.700186 39 1 0 0.760030 -1.058126 -0.307543 40 1 0 -0.748741 -0.237276 -0.707786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554712 0.000000 3 C 2.519393 1.527456 0.000000 4 C 2.914748 2.495062 1.526797 0.000000 5 C 2.607113 3.076988 2.650182 1.594394 0.000000 6 C 1.505128 2.511563 2.906589 2.451289 1.511483 7 C 2.553688 3.584804 4.217147 3.605367 2.605080 8 C 3.922479 4.729048 5.067341 4.057360 3.033593 9 C 4.458429 5.224504 5.135193 3.861128 2.649972 10 C 3.991599 4.425779 3.958168 2.541748 1.584940 11 C 5.211568 5.577460 4.780034 3.359125 2.616041 12 H 5.350518 5.462013 4.407791 3.065385 2.795561 13 H 5.365276 5.953738 5.213605 3.948906 2.910934 14 C 6.515312 6.840267 6.083803 4.584506 3.972769 15 H 7.360478 7.668129 6.780888 5.328821 4.769243 16 H 6.716402 6.825464 6.038599 4.522153 4.247437 17 C 6.813965 7.382740 6.905860 5.426947 4.506515 18 C 5.936607 6.562624 6.369922 4.965599 3.994973 19 H 6.125899 6.530548 6.336996 4.922171 4.265885 20 H 6.472692 7.243692 7.218990 5.886528 4.804772 21 H 6.996066 7.740364 7.290664 5.882204 4.750944 22 H 7.821511 8.330603 7.844579 6.339977 5.533578 23 H 4.298690 4.407702 3.914493 2.437346 2.155724 24 H 4.614497 5.619640 5.560976 4.405044 2.946192 25 H 4.231121 4.704559 5.031172 4.003742 3.387749 26 H 4.684155 5.620169 6.093366 5.142755 4.050921 27 H 2.682787 3.645028 4.611617 4.270416 3.523227 28 Br 3.032011 4.517130 5.070970 4.646547 3.258765 29 C 3.160302 3.793564 3.175356 2.563215 1.554237 30 H 2.787944 3.403491 2.901855 2.856378 2.210931 31 H 3.665767 4.604190 4.195892 3.525913 2.192232 32 H 4.079295 4.423537 3.456322 2.743893 2.182016 33 H 3.315857 2.741809 2.143258 1.097206 2.198749 34 H 3.914340 3.465206 2.184114 1.095224 2.161032 35 H 2.809423 2.169171 1.096251 2.181531 2.958844 36 H 3.478452 2.163874 1.096018 2.146274 3.572532 37 H 2.188667 1.097451 2.167847 2.771985 3.462731 38 H 2.154733 1.094386 2.190548 3.467594 4.072790 39 H 1.093958 2.154928 2.761804 3.319618 2.902525 40 H 1.093645 2.201443 3.480564 3.904115 3.521919 6 7 8 9 10 6 C 0.000000 7 C 1.474098 0.000000 8 C 2.585141 1.500549 0.000000 9 C 2.954755 2.530860 1.532296 0.000000 10 C 2.605555 2.947866 2.521996 1.545987 0.000000 11 C 3.931959 4.409074 3.892025 2.539529 1.544723 12 H 4.276038 5.021143 4.695918 3.495369 2.183272 13 H 4.126186 4.627618 4.235089 2.819349 2.177363 14 C 5.138621 5.290569 4.370648 2.971680 2.547841 15 H 6.033317 6.285918 5.417089 3.964347 3.491087 16 H 5.391106 5.523649 4.556528 3.386561 2.827209 17 C 5.328410 5.078031 3.895988 2.550843 2.984589 18 C 4.441087 3.876672 2.521287 1.541609 2.544521 19 H 4.694088 4.111690 2.717939 2.165184 2.819831 20 H 5.000781 4.167413 2.748769 2.166952 3.490414 21 H 5.528937 5.299838 4.244803 2.838321 3.404800 22 H 6.332310 5.981713 4.681158 3.495132 3.974423 23 H 3.031874 3.269539 2.711779 2.114938 1.100660 24 H 3.173148 2.808237 2.148319 1.098857 2.174188 25 H 3.027406 2.091050 1.102556 2.172763 2.796216 26 H 3.457337 2.131453 1.095703 2.192261 3.493285 27 H 2.176955 1.089785 2.217304 3.521548 3.973571 28 Br 2.330993 2.061145 2.948208 3.302610 3.819128 29 C 2.499640 3.692564 4.231105 3.579260 2.619863 30 H 2.688398 4.036601 4.882175 4.480805 3.576858 31 H 2.848326 3.726826 4.154324 3.385173 2.847818 32 H 3.439520 4.618024 4.956212 4.075844 2.882017 33 H 2.753172 3.540240 3.784733 3.803066 2.647579 34 H 3.381629 4.509495 4.747128 4.231320 2.723280 35 H 3.327706 4.766901 5.690694 5.597748 4.389476 36 H 3.898268 5.101972 5.849206 5.932829 4.682210 37 H 2.812426 3.517535 4.513051 5.212880 4.530086 38 H 3.438216 4.464597 5.714993 6.265813 5.488207 39 H 2.138089 3.313056 4.654158 4.955667 4.412279 40 H 2.146927 2.600160 4.081606 4.914160 4.739139 11 12 13 14 15 11 C 0.000000 12 H 1.096649 0.000000 13 H 1.097636 1.761087 0.000000 14 C 1.536530 2.163871 2.157565 0.000000 15 H 2.162448 2.482948 2.462246 1.095505 0.000000 16 H 2.167242 2.474847 3.064334 1.099179 1.758716 17 C 2.535137 3.479655 2.805451 1.533121 2.173272 18 C 2.954662 3.950510 3.360914 2.524798 3.478829 19 H 3.368729 4.188650 4.040941 2.805145 3.807751 20 H 3.949841 4.988399 4.179189 3.481379 4.320817 21 H 2.820436 3.811063 2.645371 2.164991 2.480436 22 H 3.487562 4.313168 3.806539 2.173479 2.523814 23 H 2.131160 2.492791 3.050698 2.714260 3.718735 24 H 2.805002 3.811052 2.639197 3.362187 4.176918 25 H 4.197686 4.877158 4.777738 4.516150 5.608167 26 H 4.721097 5.620829 4.945302 5.015556 6.026407 27 H 5.468490 6.037781 5.715772 6.307239 7.327040 28 Br 4.865753 5.532566 4.599519 5.910114 6.714895 29 C 2.905550 2.917905 2.680349 4.429220 4.950050 30 H 3.976843 3.873651 3.747562 5.506763 6.012829 31 H 3.011011 3.320223 2.440847 4.418569 4.891261 32 H 2.635429 2.307513 2.426834 4.140367 4.468972 33 H 3.660848 3.482773 4.444779 4.603868 5.457348 34 H 3.015004 2.395899 3.655903 4.199528 4.775620 35 H 4.982222 4.530067 5.222559 6.403806 6.980745 36 H 5.411780 4.897647 5.966038 6.599422 7.260044 37 H 5.813765 5.760789 6.337632 6.906052 7.813013 38 H 6.587745 6.415629 6.901427 7.893375 8.688961 39 H 5.406009 5.474471 5.374540 6.825956 7.561870 40 H 6.062520 6.311498 6.194346 7.280418 8.178300 16 17 18 19 20 16 H 0.000000 17 C 2.165046 0.000000 18 C 2.811442 1.533114 0.000000 19 H 2.644644 2.162108 1.100218 0.000000 20 H 3.814411 2.175949 1.097165 1.761137 0.000000 21 H 3.069909 1.099023 2.164556 3.068096 2.484676 22 H 2.480480 1.095454 2.165084 2.470672 2.511593 23 H 2.541130 3.263375 2.701543 2.521555 3.704290 24 H 4.044371 2.803206 2.148991 3.055585 2.458186 25 H 4.431446 4.169043 2.751698 2.485565 3.084696 26 H 5.257510 4.227993 2.782026 3.062208 2.556700 27 H 6.459941 6.040702 4.732130 4.846285 4.895306 28 Br 6.476420 5.598241 4.711326 5.346408 4.833397 29 C 4.957996 5.056183 4.893013 5.393040 5.653041 30 H 5.986095 6.132004 5.878410 6.343253 6.592356 31 H 5.139873 4.784481 4.675139 5.370376 5.289537 32 H 4.653157 5.042233 5.170260 5.627689 6.035980 33 H 4.323281 5.352163 4.722127 4.450867 5.628810 34 H 4.105249 5.299763 5.140877 5.101953 6.154464 35 H 6.497336 7.282721 6.894656 7.001017 7.742709 36 H 6.397400 7.535474 7.036724 6.865088 7.933448 37 H 6.751621 7.373245 6.417769 6.223116 7.066545 38 H 7.890056 8.452613 7.634024 7.615129 8.285689 39 H 7.149214 7.190904 6.479135 6.800257 7.024879 40 H 7.478583 7.399604 6.364840 6.542676 6.749650 21 22 23 24 25 21 H 0.000000 22 H 1.758765 0.000000 23 H 3.965836 4.064694 0.000000 24 H 2.645929 3.797939 3.036411 0.000000 25 H 4.756898 4.813432 2.527118 3.066895 0.000000 26 H 4.461165 4.885604 3.719702 2.500976 1.755960 27 H 6.292468 6.882285 4.140797 3.809637 2.518498 28 Br 5.403934 6.591814 4.595238 2.811034 3.916771 29 C 5.009665 6.131516 3.444479 3.427714 4.799516 30 H 6.068241 7.210615 4.295163 4.304069 5.435798 31 H 4.519765 5.874159 3.863881 2.907269 4.924492 32 H 5.021481 6.063823 3.602265 3.994212 5.421894 33 H 5.976001 6.158188 2.106853 4.571340 3.443131 34 H 5.765036 6.165305 2.605955 4.749636 4.694267 35 H 7.534310 8.270477 4.561833 5.842393 5.821308 36 H 8.020946 8.402871 4.427818 6.467792 5.643404 37 H 7.853551 8.240160 4.282403 5.776749 4.257211 38 H 8.772150 9.413070 5.496826 6.591878 5.710204 39 H 7.238603 8.247124 4.898234 4.911192 5.112506 40 H 7.563428 8.376346 5.014661 5.035262 4.391464 26 27 28 29 30 26 H 0.000000 27 H 2.518807 0.000000 28 Br 3.153676 2.560617 0.000000 29 C 5.110226 4.597436 3.465735 0.000000 30 H 5.735669 4.765501 3.635883 1.091740 0.000000 31 H 4.862715 4.675448 3.002498 1.093044 1.767152 32 H 5.875362 5.557724 4.508512 1.090901 1.760353 33 H 4.860965 4.088642 5.005212 3.499068 3.873288 34 H 5.834842 5.271410 5.399738 2.715420 3.140112 35 H 6.691668 5.224578 5.197734 2.908359 2.355580 36 H 6.891420 5.418848 6.126786 4.143147 3.899633 37 H 5.372065 3.408756 4.877857 4.507378 4.309078 38 H 6.542199 4.366173 5.174600 4.555175 3.948233 39 H 5.385240 3.554423 3.137211 2.875651 2.184699 40 H 4.641550 2.299119 3.025808 4.118749 3.744614 31 32 33 34 35 31 H 0.000000 32 H 1.772893 0.000000 33 H 4.346138 3.712801 0.000000 34 H 3.697216 2.442775 1.755955 0.000000 35 H 3.931988 3.093824 3.067688 2.526621 0.000000 36 H 5.199749 4.239621 2.433326 2.508062 1.756720 37 H 5.282413 5.119471 2.563734 3.779673 3.075890 38 H 5.348200 5.166570 3.759019 4.335719 2.500948 39 H 3.327722 3.787022 3.989297 4.146016 2.604194 40 H 4.453031 5.098542 4.124671 4.945252 3.813142 36 37 38 39 40 36 H 0.000000 37 H 2.476356 0.000000 38 H 2.556560 1.761269 0.000000 39 H 3.769256 3.066569 2.434860 0.000000 40 H 4.329802 2.521255 2.502218 1.763628 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 2.728291 0.393207 0.277811 2 6 0 2.991290 1.786753 0.914983 3 6 0 2.132871 2.840498 0.217946 4 6 0 0.660847 2.447449 0.316778 5 6 0 0.267300 1.030866 -0.300075 6 6 0 1.258714 0.070188 0.315373 7 6 0 0.818761 -1.054076 1.161208 8 6 0 -0.621373 -1.196391 1.557954 9 6 0 -1.593153 -0.682671 0.490402 10 6 0 -1.241589 0.774386 0.111635 11 6 0 -2.259188 1.328435 -0.909977 12 1 0 -2.033868 2.376156 -1.142680 13 1 0 -2.181426 0.771198 -1.852444 14 6 0 -3.699985 1.220512 -0.387116 15 1 0 -4.391532 1.597432 -1.148579 16 1 0 -3.820610 1.868256 0.492697 17 6 0 -4.051406 -0.224175 -0.013160 18 6 0 -3.045209 -0.786547 0.997653 19 1 0 -3.133241 -0.232825 1.944290 20 1 0 -3.274342 -1.834836 1.226476 21 1 0 -4.052107 -0.848775 -0.917442 22 1 0 -5.063496 -0.276486 0.402721 23 1 0 -1.393074 1.350560 1.037123 24 1 0 -1.501484 -1.323262 -0.397701 25 1 0 -0.737514 -0.613163 2.486385 26 1 0 -0.822587 -2.238955 1.828391 27 1 0 1.562313 -1.429402 1.863983 28 35 0 1.199608 -2.078544 -0.586287 29 6 0 0.481932 1.072219 -1.838866 30 1 0 1.531993 1.208257 -2.104875 31 1 0 0.134594 0.144416 -2.300694 32 1 0 -0.076412 1.904437 -2.269829 33 1 0 0.371318 2.451256 1.375088 34 1 0 0.012179 3.173675 -0.184562 35 1 0 2.446982 2.961630 -0.825332 36 1 0 2.269753 3.815396 0.699705 37 1 0 2.762446 1.758690 1.987943 38 1 0 4.061516 1.995917 0.822520 39 1 0 3.070210 0.433941 -0.760542 40 1 0 3.303506 -0.388383 0.782099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5358213 0.3694260 0.2656685 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 1645.2599166075 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= 7.22D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556292/Gau-18864.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.000309 -0.000682 0.001763 Ang= 0.22 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) = -3157.51048801 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 0.000249524 0.000384195 0.000144616 2 6 0.000136339 0.000005250 0.000221122 3 6 -0.000103396 0.000089846 -0.000274524 4 6 0.000212341 0.000105317 0.000303624 5 6 -0.000831419 0.000056759 -0.000410304 6 6 0.000384317 -0.000337568 0.001342773 7 6 0.000498554 -0.000529651 -0.000810352 8 6 -0.000112256 0.000446579 -0.000045344 9 6 0.000117276 0.000254924 -0.000053155 10 6 -0.000076779 0.000191227 -0.000131862 11 6 -0.000065505 -0.000069719 0.000086820 12 1 0.000027972 -0.000047835 0.000050678 13 1 -0.000045482 0.000025105 -0.000014297 14 6 0.000019109 -0.000014768 -0.000129394 15 1 0.000052192 0.000008173 0.000054935 16 1 -0.000014393 0.000007257 0.000056624 17 6 -0.000086311 0.000021088 0.000121443 18 6 0.000171495 -0.000099923 0.000082094 19 1 -0.000043088 0.000009667 0.000011953 20 1 -0.000058512 -0.000056314 -0.000040797 21 1 0.000025892 -0.000038421 -0.000061044 22 1 0.000020752 0.000016398 -0.000036689 23 1 -0.000068560 -0.000100943 0.000051996 24 1 0.000024137 -0.000102190 -0.000009806 25 1 -0.000003479 -0.000007768 0.000119396 26 1 -0.000073853 -0.000141312 0.000012835 27 1 -0.000124823 0.000203568 -0.000001624 28 35 -0.000202817 0.000153356 -0.000376410 29 6 -0.000055249 -0.000013682 -0.000028026 30 1 -0.000130942 -0.000117395 -0.000011758 31 1 0.000013128 -0.000000303 -0.000022278 32 1 0.000117074 0.000015546 0.000073081 33 1 0.000042328 0.000067573 -0.000092627 34 1 0.000013478 -0.000024037 0.000025699 35 1 0.000061243 -0.000092309 -0.000011269 36 1 0.000018588 -0.000044775 0.000013896 37 1 -0.000076981 -0.000022367 -0.000081694 38 1 -0.000024785 -0.000064223 -0.000038831 39 1 0.000087752 -0.000100926 -0.000054011 40 1 -0.000094858 -0.000035399 -0.000037491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001342773 RMS 0.000216383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572005 RMS 0.000087393 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= -4.73D-05 DEPred=-4.04D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.45D-02 DXNew= 2.7620D+00 1.9344D-01 Trust test= 1.17D+00 RLast= 6.45D-02 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00236 0.00368 0.00471 0.00482 0.00540 Eigenvalues --- 0.00594 0.00613 0.00947 0.01447 0.01549 Eigenvalues --- 0.01724 0.01975 0.02381 0.02605 0.03060 Eigenvalues --- 0.03181 0.03560 0.03631 0.03749 0.04097 Eigenvalues --- 0.04146 0.04264 0.04400 0.04644 0.04688 Eigenvalues --- 0.04731 0.04787 0.04802 0.04885 0.04912 Eigenvalues --- 0.05191 0.05364 0.05383 0.05426 0.05558 Eigenvalues --- 0.05591 0.05788 0.05857 0.06082 0.06525 Eigenvalues --- 0.06890 0.07755 0.07823 0.07875 0.07958 Eigenvalues --- 0.08046 0.08118 0.08187 0.08237 0.08311 Eigenvalues --- 0.08388 0.08600 0.08871 0.09789 0.10036 Eigenvalues --- 0.11116 0.11245 0.11924 0.12050 0.13283 Eigenvalues --- 0.13371 0.13831 0.14827 0.15352 0.15955 Eigenvalues --- 0.16006 0.16133 0.16272 0.17533 0.18177 Eigenvalues --- 0.18791 0.20196 0.20674 0.23215 0.24242 Eigenvalues --- 0.26394 0.26548 0.27150 0.27521 0.27817 Eigenvalues --- 0.28124 0.28271 0.28615 0.28742 0.28860 Eigenvalues --- 0.28935 0.29344 0.29702 0.31267 0.31334 Eigenvalues --- 0.31874 0.31884 0.31898 0.31911 0.31932 Eigenvalues --- 0.31961 0.31963 0.31977 0.31998 0.32007 Eigenvalues --- 0.32059 0.32074 0.32087 0.32097 0.32126 Eigenvalues --- 0.32130 0.32141 0.32164 0.32231 0.32255 Eigenvalues --- 0.32415 0.32493 0.33412 0.35009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-3.13503008D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51324 -0.29684 -0.32440 0.18005 -0.07205 Iteration 1 RMS(Cart)= 0.00292843 RMS(Int)= 0.00003740 Iteration 2 RMS(Cart)= 0.00000798 RMS(Int)= 0.00003684 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93798 -0.00006 0.00172 0.00004 0.00180 2.93978 R2 2.84428 -0.00023 -0.00125 -0.00069 -0.00200 2.84228 R3 2.06728 0.00014 -0.00033 0.00036 0.00002 2.06731 R4 2.06669 0.00010 -0.00041 0.00031 -0.00010 2.06659 R5 2.88647 -0.00019 -0.00029 -0.00024 -0.00046 2.88601 R6 2.07388 0.00001 -0.00021 0.00008 -0.00013 2.07375 R7 2.06809 0.00005 -0.00026 0.00017 -0.00009 2.06800 R8 2.88523 -0.00003 -0.00095 0.00022 -0.00067 2.88456 R9 2.07162 0.00011 -0.00047 0.00051 0.00004 2.07165 R10 2.07117 0.00000 -0.00007 -0.00005 -0.00012 2.07106 R11 3.01297 0.00006 0.00380 -0.00069 0.00308 3.01604 R12 2.07342 0.00001 -0.00050 0.00022 -0.00028 2.07314 R13 2.06967 0.00002 -0.00025 0.00029 0.00004 2.06971 R14 2.85629 -0.00057 -0.00066 -0.00458 -0.00533 2.85095 R15 2.99510 -0.00002 0.00164 -0.00196 -0.00035 2.99475 R16 2.93708 0.00005 -0.00023 -0.00058 -0.00081 2.93628 R17 2.78564 0.00043 -0.00205 0.00374 0.00171 2.78735 R18 4.40494 0.00041 0.01078 0.00691 0.01766 4.42260 R19 2.83563 0.00021 0.00062 0.00100 0.00165 2.83728 R20 2.05940 0.00010 -0.00023 0.00029 0.00006 2.05945 R21 3.89500 -0.00015 -0.00618 -0.00146 -0.00761 3.88739 R22 2.89562 0.00002 -0.00040 0.00054 0.00018 2.89580 R23 2.08353 0.00008 0.00015 -0.00016 -0.00002 2.08351 R24 2.07058 -0.00004 -0.00074 0.00034 -0.00040 2.07018 R25 2.92149 -0.00004 0.00090 -0.00071 0.00014 2.92164 R26 2.91322 -0.00013 0.00056 -0.00088 -0.00033 2.91289 R27 2.07654 0.00007 -0.00029 0.00029 0.00000 2.07654 R28 2.91910 -0.00005 0.00053 -0.00087 -0.00035 2.91876 R29 2.07995 0.00000 -0.00029 0.00004 -0.00024 2.07970 R30 2.07237 0.00007 -0.00035 0.00049 0.00014 2.07251 R31 2.07423 -0.00003 -0.00012 -0.00008 -0.00020 2.07403 R32 2.90362 0.00001 -0.00002 0.00005 0.00004 2.90366 R33 2.07020 0.00006 -0.00019 0.00015 -0.00003 2.07017 R34 2.07715 0.00005 -0.00024 0.00020 -0.00004 2.07711 R35 2.89718 -0.00000 -0.00049 0.00043 -0.00004 2.89714 R36 2.89716 -0.00001 -0.00013 0.00024 0.00012 2.89728 R37 2.07685 0.00008 -0.00025 0.00027 0.00003 2.07688 R38 2.07011 0.00002 -0.00017 0.00003 -0.00013 2.06998 R39 2.07911 0.00003 -0.00014 0.00008 -0.00006 2.07905 R40 2.07334 0.00003 -0.00027 0.00016 -0.00011 2.07323 R41 2.06309 0.00015 -0.00033 0.00054 0.00021 2.06330 R42 2.06555 0.00002 -0.00038 0.00038 0.00000 2.06556 R43 2.06150 0.00014 -0.00046 0.00064 0.00017 2.06168 A1 1.92549 0.00017 -0.00168 0.00036 -0.00148 1.92401 A2 1.87838 -0.00001 0.00050 -0.00109 -0.00056 1.87782 A3 1.94189 -0.00008 -0.00100 0.00021 -0.00074 1.94114 A4 1.91436 -0.00010 0.00242 -0.00115 0.00124 1.91561 A5 1.92693 -0.00001 -0.00129 0.00189 0.00070 1.92763 A6 1.87537 0.00002 0.00128 -0.00036 0.00090 1.87627 A7 1.91374 -0.00014 0.00084 -0.00118 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D138 3.01993 0.00002 0.00079 -0.00041 0.00038 3.02031 D139 0.97678 0.00002 0.00063 -0.00005 0.00058 0.97736 D140 -0.96392 -0.00001 0.00009 0.00007 0.00017 -0.96374 D141 1.14592 0.00001 0.00026 0.00015 0.00040 1.14633 D142 -3.09613 0.00005 0.00029 0.00076 0.00105 -3.09508 D143 1.14858 -0.00002 -0.00032 0.00017 -0.00014 1.14844 D144 -3.02476 -0.00001 -0.00015 0.00025 0.00009 -3.02467 D145 -0.98363 0.00003 -0.00011 0.00085 0.00074 -0.98289 D146 -3.09853 -0.00004 0.00010 -0.00053 -0.00042 -3.09895 D147 -0.98869 -0.00002 0.00027 -0.00046 -0.00019 -0.98888 D148 1.05244 0.00002 0.00031 0.00015 0.00046 1.05290 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.016964 0.001800 NO RMS Displacement 0.002930 0.001200 NO Predicted change in Energy=-1.552384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191629 -0.141082 -0.151654 2 6 0 -0.074497 -0.005147 1.375038 3 6 0 1.249763 0.184592 2.111729 4 6 0 1.972947 1.409045 1.556983 5 6 0 2.295453 1.386656 -0.005955 6 6 0 0.975752 1.041542 -0.650426 7 6 0 0.319146 1.958978 -1.600589 8 6 0 0.867429 3.336852 -1.835377 9 6 0 2.394259 3.402481 -1.722671 10 6 0 2.848369 2.828845 -0.360674 11 6 0 4.379775 2.954037 -0.203427 12 1 0 4.693234 2.587770 0.781659 13 1 0 4.882853 2.325578 -0.949428 14 6 0 4.848098 4.406727 -0.380490 15 1 0 5.938924 4.449850 -0.289194 16 1 0 4.441927 5.024398 0.432934 17 6 0 4.400521 4.977397 -1.731198 18 6 0 2.881694 4.854000 -1.900222 19 1 0 2.379900 5.492439 -1.157928 20 1 0 2.572750 5.220296 -2.887147 21 1 0 4.905391 4.437285 -2.544381 22 1 0 4.699933 6.027200 -1.821375 23 1 0 2.407784 3.501774 0.390471 24 1 0 2.827382 2.801320 -2.534151 25 1 0 0.404543 3.979990 -1.068750 26 1 0 0.510339 3.710499 -2.801283 27 1 0 -0.760064 1.839792 -1.694371 28 35 0 1.104307 0.617962 -2.948523 29 6 0 3.316562 0.251274 -0.293306 30 1 0 2.904367 -0.736869 -0.079287 31 1 0 3.624940 0.268263 -1.341811 32 1 0 4.201913 0.380396 0.330990 33 1 0 1.364971 2.297907 1.766337 34 1 0 2.937958 1.569848 2.049383 35 1 0 1.866747 -0.717798 2.029052 36 1 0 1.066064 0.339161 3.181067 37 1 0 -0.742045 0.844857 1.565081 38 1 0 -0.604925 -0.905953 1.698725 39 1 0 0.767277 -1.058369 -0.306533 40 1 0 -0.743829 -0.241769 -0.709080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555664 0.000000 3 C 2.519646 1.527213 0.000000 4 C 2.914692 2.495009 1.526441 0.000000 5 C 2.604091 3.075861 2.650096 1.596022 0.000000 6 C 1.504069 2.510196 2.904986 2.449920 1.508660 7 C 2.554589 3.587074 4.218507 3.606625 2.603113 8 C 3.922711 4.728948 5.065824 4.055455 3.031386 9 C 4.458308 5.225178 5.134910 3.861013 2.649609 10 C 3.990292 4.425760 3.957321 2.541575 1.584756 11 C 5.207976 5.575738 4.777734 3.358402 2.615354 12 H 5.346229 5.459540 4.404753 3.064390 2.795061 13 H 5.359892 5.950692 5.210935 3.948377 2.909700 14 C 6.512883 6.839478 6.081578 4.583273 3.972040 15 H 7.357104 7.666675 6.778280 5.327648 4.768466 16 H 6.714832 6.825098 6.035891 4.519970 4.246545 17 C 6.812383 7.382427 6.904081 5.425715 4.505685 18 C 5.936732 6.563361 6.368855 4.964453 3.994296 19 H 6.126800 6.531725 6.335700 4.920412 4.265164 20 H 6.472792 7.244266 7.217850 5.885209 4.803640 21 H 6.993293 7.739272 7.288921 5.881381 4.749918 22 H 7.820517 8.330753 7.842770 6.338541 5.532804 23 H 4.298331 4.407900 3.912472 2.435024 2.154877 24 H 4.613157 5.619512 5.560606 4.405209 2.945505 25 H 4.227249 4.699244 5.023434 3.995512 3.380895 26 H 4.685807 5.620473 6.092328 5.141050 4.049782 27 H 2.685062 3.646241 4.611452 4.269215 3.520265 28 Br 3.038355 4.524491 5.080857 4.656171 3.266256 29 C 3.152653 3.787929 3.171797 2.563066 1.553811 30 H 2.778336 3.394718 2.896093 2.854798 2.210320 31 H 3.656729 4.598028 4.192303 3.526113 2.191541 32 H 4.072746 4.418864 3.453195 2.743988 2.181899 33 H 3.317242 2.743946 2.144451 1.097059 2.199362 34 H 3.913333 3.465579 2.184679 1.095246 2.161200 35 H 2.809645 2.168879 1.096272 2.181190 2.958677 36 H 3.478836 2.163601 1.095957 2.145865 3.572919 37 H 2.188836 1.097380 2.168427 2.773005 3.462382 38 H 2.154861 1.094340 2.190829 3.467669 4.071140 39 H 1.093971 2.155352 2.761473 3.318804 2.898933 40 H 1.093592 2.201713 3.480396 3.903985 3.519004 6 7 8 9 10 6 C 0.000000 7 C 1.475003 0.000000 8 C 2.585400 1.501425 0.000000 9 C 2.955656 2.530750 1.532390 0.000000 10 C 2.604823 2.948055 2.521298 1.546063 0.000000 11 C 3.929989 4.408050 3.891835 2.539976 1.544539 12 H 4.273331 5.020272 4.695400 3.495813 2.183247 13 H 4.123540 4.624481 4.234526 2.819703 2.176932 14 C 5.137353 5.290702 4.371162 2.971748 2.547355 15 H 6.031594 6.285388 5.417518 3.964403 3.490601 16 H 5.389915 5.525336 4.557420 3.386767 2.826604 17 C 5.328045 5.077946 3.896791 2.550592 2.983921 18 C 4.441784 3.877832 2.522540 1.541436 2.544125 19 H 4.694643 4.114365 2.719018 2.164964 2.819541 20 H 5.001531 4.167752 2.749855 2.166175 3.489709 21 H 5.528128 5.297772 4.244853 2.837571 3.403967 22 H 6.332253 5.982514 4.682548 3.495000 3.973841 23 H 3.030994 3.272147 2.711880 2.115517 1.100531 24 H 3.173921 2.805766 2.148603 1.098858 2.173752 25 H 3.022541 2.091562 1.102546 2.172579 2.792632 26 H 3.459210 2.132146 1.095491 2.192586 3.492889 27 H 2.177174 1.089815 2.215809 3.520306 3.972124 28 Br 2.340341 2.057116 2.947468 3.304577 3.824489 29 C 2.496287 3.689139 4.230488 3.581037 2.620614 30 H 2.684865 4.033029 4.881411 4.482760 3.577238 31 H 2.845025 3.722064 4.154963 3.388651 2.849960 32 H 3.436336 4.615062 4.955055 4.076535 2.881906 33 H 2.751488 3.541866 3.781441 3.801670 2.646987 34 H 3.379101 4.509090 4.743496 4.228776 2.720565 35 H 3.326973 4.768071 5.689696 5.597356 4.387830 36 H 3.896386 5.103521 5.847249 5.932510 4.681780 37 H 2.810335 3.519781 4.512600 5.214130 4.531646 38 H 3.436537 4.466230 5.714814 6.266072 5.487721 39 H 2.138071 3.313576 4.654606 4.954967 4.409570 40 H 2.146459 2.601537 4.083042 4.914827 4.738560 11 12 13 14 15 11 C 0.000000 12 H 1.096723 0.000000 13 H 1.097527 1.761068 0.000000 14 C 1.536550 2.164064 2.157795 0.000000 15 H 2.162351 2.483105 2.462464 1.095488 0.000000 16 H 2.166844 2.474251 3.064143 1.099159 1.758571 17 C 2.535449 3.480007 2.806413 1.533102 2.173561 18 C 2.955202 3.950944 3.361780 2.525150 3.479282 19 H 3.369578 4.189345 4.041938 2.806276 3.808982 20 H 3.950142 4.988665 4.179799 3.481728 4.321350 21 H 2.820702 3.811594 2.646448 2.164864 2.480769 22 H 3.487777 4.313410 3.807330 2.173484 2.524026 23 H 2.131074 2.492331 3.050366 2.714490 3.718836 24 H 2.804553 3.810722 2.638681 3.361381 4.176024 25 H 4.195692 4.873926 4.775623 4.516746 5.608729 26 H 4.721613 5.620908 4.946338 5.016088 6.027169 27 H 5.466480 6.035616 5.712569 6.306103 7.325529 28 Br 4.870471 5.538483 4.603232 5.913164 6.717806 29 C 2.905757 2.917189 2.680764 4.429559 4.950236 30 H 3.976811 3.872273 3.748350 5.506850 6.012874 31 H 3.013151 3.321218 2.443124 4.421215 4.893690 32 H 2.634552 2.305862 2.426290 4.139457 4.467919 33 H 3.660535 3.482951 4.444281 4.603060 5.456840 34 H 3.011638 2.392548 3.653301 4.195331 4.771703 35 H 4.978116 4.524578 5.218273 6.399618 6.975778 36 H 5.410457 4.895893 5.964454 6.597997 7.258460 37 H 5.814576 5.761403 6.336779 6.908102 7.814708 38 H 6.585206 6.412301 6.897189 7.891969 8.686680 39 H 5.400016 5.467324 5.366784 6.820986 7.555575 40 H 6.059717 6.307952 6.189393 7.279158 8.175988 16 17 18 19 20 16 H 0.000000 17 C 2.165038 0.000000 18 C 2.811935 1.533177 0.000000 19 H 2.646103 2.162595 1.100184 0.000000 20 H 3.815119 2.176226 1.097105 1.761094 0.000000 21 H 3.069837 1.099036 2.164241 3.068177 2.484312 22 H 2.480743 1.095384 2.165320 2.471576 2.512344 23 H 2.541245 3.263426 2.701922 2.522115 3.704499 24 H 4.043813 2.802643 2.149025 3.055545 2.457822 25 H 4.432416 4.171510 2.755271 2.489475 3.089668 26 H 5.257745 4.228904 2.782595 3.061240 2.557421 27 H 6.459710 6.039666 4.731832 4.846543 4.894709 28 Br 6.480018 5.599248 4.711906 5.347326 4.831311 29 C 4.957477 5.057542 4.894525 5.393952 5.654418 30 H 5.984869 6.133525 5.879978 6.343722 6.594078 31 H 5.141791 4.788433 4.679019 5.373635 5.293184 32 H 4.651318 5.042270 5.170534 5.627575 6.036159 33 H 4.321964 5.350419 4.719927 4.448195 5.626188 34 H 4.099847 5.295590 5.136944 5.097547 6.150485 35 H 6.492454 7.279749 6.893058 6.999087 7.741345 36 H 6.395321 7.534068 7.035608 6.863622 7.932137 37 H 6.754546 7.374912 6.419738 6.225860 7.067861 38 H 7.889360 8.451785 7.634526 7.616368 8.286059 39 H 7.144922 7.187531 6.478171 6.799890 7.024310 40 H 7.478554 7.399240 6.366325 6.545249 6.751135 21 22 23 24 25 21 H 0.000000 22 H 1.758630 0.000000 23 H 3.965675 4.064971 0.000000 24 H 2.644732 3.797473 3.036464 0.000000 25 H 4.758596 4.817457 2.524082 3.067053 0.000000 26 H 4.462141 4.886720 3.719027 2.503329 1.756557 27 H 6.290220 6.882012 4.140533 3.807826 2.515584 28 Br 5.403591 6.592332 4.600468 2.812071 3.914900 29 C 5.011427 6.132701 3.443716 3.429784 4.794214 30 H 6.070639 7.211904 4.293409 4.307095 5.429265 31 H 4.523989 5.878005 3.864954 2.911040 4.921630 32 H 5.022050 6.063588 3.600755 3.994902 5.416306 33 H 5.974428 6.156401 2.104699 4.570149 3.433590 34 H 5.761567 6.160788 2.601040 4.747371 4.685054 35 H 7.531569 8.267269 4.558778 5.842075 5.814089 36 H 8.019713 8.401382 4.426031 6.467471 5.635085 37 H 7.854091 8.242566 4.284896 5.776873 4.252151 38 H 8.770275 9.412823 5.496908 6.591043 5.705294 39 H 7.234235 8.244138 4.896119 4.909533 5.108582 40 H 7.561452 8.376856 5.015555 5.034364 4.389917 26 27 28 29 30 26 H 0.000000 27 H 2.517682 0.000000 28 Br 3.152500 2.557663 0.000000 29 C 5.111856 4.594046 3.475444 0.000000 30 H 5.737571 4.761905 3.648055 1.091850 0.000000 31 H 4.866188 4.671431 3.009552 1.093045 1.767338 32 H 5.876091 5.554561 4.517390 1.090992 1.760748 33 H 4.856847 4.086826 5.011992 3.498506 3.871167 34 H 5.831354 5.269150 5.408089 2.714806 3.138998 35 H 6.691920 5.225446 5.209782 2.904206 2.349918 36 H 6.889358 5.418167 6.136046 4.140499 3.894497 37 H 5.370801 3.407968 4.881917 4.503137 4.301410 38 H 6.542592 4.367641 5.180801 4.548123 3.937645 39 H 5.388125 3.557836 3.147028 2.866042 2.173053 40 H 4.644424 2.303032 3.028176 4.111294 3.735118 31 32 33 34 35 31 H 0.000000 32 H 1.773058 0.000000 33 H 4.345975 3.712857 0.000000 34 H 3.696792 2.442387 1.756267 0.000000 35 H 3.927630 3.089084 3.068432 2.526110 0.000000 36 H 5.197047 4.237709 2.434644 2.509838 1.756529 37 H 5.277598 5.116779 2.567368 3.781876 3.076192 38 H 5.339981 5.160531 3.761620 4.336424 2.500736 39 H 3.316322 3.777989 3.989814 4.143636 2.603802 40 H 4.443718 5.092072 4.126098 4.944353 3.813014 36 37 38 39 40 36 H 0.000000 37 H 2.477176 0.000000 38 H 2.557313 1.761250 0.000000 39 H 3.769047 3.066473 2.434590 0.000000 40 H 4.329715 2.520429 2.501591 1.764177 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 2.727035 0.398963 0.271964 2 6 0 2.989922 1.792481 0.911564 3 6 0 2.128072 2.845801 0.218664 4 6 0 0.657168 2.450500 0.319668 5 6 0 0.266484 1.032120 -0.299079 6 6 0 1.258756 0.075595 0.314527 7 6 0 0.820869 -1.054031 1.155855 8 6 0 -0.618934 -1.194411 1.557772 9 6 0 -1.592527 -0.682712 0.490767 10 6 0 -1.242296 0.774673 0.111718 11 6 0 -2.259033 1.327884 -0.910928 12 1 0 -2.034336 2.375856 -1.143453 13 1 0 -2.179516 0.770665 -1.853133 14 6 0 -3.700154 1.218568 -0.389192 15 1 0 -4.391351 1.594686 -1.151345 16 1 0 -3.821737 1.866957 0.489990 17 6 0 -4.050574 -0.226079 -0.014220 18 6 0 -3.044539 -0.787365 0.997454 19 1 0 -3.133105 -0.233808 1.944098 20 1 0 -3.272281 -1.835908 1.226212 21 1 0 -4.049889 -0.851370 -0.918040 22 1 0 -5.062970 -0.279073 0.400641 23 1 0 -1.394085 1.351526 1.036579 24 1 0 -1.500074 -1.322781 -0.397632 25 1 0 -0.731779 -0.607280 2.484137 26 1 0 -0.819998 -2.235837 1.831825 27 1 0 1.563750 -1.426137 1.861093 28 35 0 1.200389 -2.084832 -0.583438 29 6 0 0.483703 1.076444 -1.836993 30 1 0 1.534057 1.216020 -2.100455 31 1 0 0.140204 0.147992 -2.300385 32 1 0 -0.076554 1.907454 -2.268038 33 1 0 0.367452 2.451675 1.377780 34 1 0 0.005625 3.174295 -0.181506 35 1 0 2.439799 2.969603 -0.825037 36 1 0 2.264386 3.819991 0.701876 37 1 0 2.764415 1.760912 1.985061 38 1 0 4.059706 2.002418 0.816345 39 1 0 3.066031 0.442891 -0.767231 40 1 0 3.304939 -0.382213 0.773693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5344731 0.3697230 0.2653229 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 1644.7702898667 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= 7.23D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556292/Gau-18864.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000323 0.000012 -0.000321 Ang= 0.05 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) = -3157.51050787 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 -0.000038584 0.000468247 0.000266677 2 6 0.000088549 -0.000059866 -0.000057075 3 6 -0.000119518 0.000075903 -0.000110798 4 6 0.000331034 -0.000001147 -0.000069226 5 6 -0.000540589 0.000302144 0.000245439 6 6 -0.000001755 -0.000129300 0.000596697 7 6 0.000102083 -0.000232407 -0.000292229 8 6 0.000107434 0.000203033 0.000180457 9 6 0.000144908 0.000113036 0.000113912 10 6 -0.000084749 -0.000000084 -0.000244233 11 6 -0.000087485 -0.000004260 0.000054339 12 1 0.000033510 -0.000009121 0.000013421 13 1 0.000017171 0.000005383 -0.000066915 14 6 0.000002372 -0.000033324 -0.000020425 15 1 0.000065046 0.000032564 0.000010325 16 1 -0.000017884 0.000044655 0.000057247 17 6 -0.000091240 -0.000068487 0.000042083 18 6 0.000062101 -0.000143999 0.000058933 19 1 -0.000018585 0.000041235 0.000030114 20 1 -0.000011335 0.000029238 -0.000066074 21 1 0.000043161 -0.000030332 -0.000057736 22 1 0.000013425 0.000060699 -0.000018221 23 1 -0.000073438 0.000029908 0.000010328 24 1 0.000002180 -0.000076069 -0.000055235 25 1 0.000003399 0.000047123 0.000004086 26 1 -0.000083282 -0.000123688 -0.000088854 27 1 -0.000123207 0.000045256 0.000018633 28 35 0.000012282 -0.000016476 -0.000462424 29 6 0.000298149 -0.000270774 -0.000064896 30 1 0.000040049 -0.000002744 -0.000056826 31 1 0.000010341 -0.000012877 -0.000042186 32 1 0.000063383 -0.000003650 0.000041160 33 1 -0.000051566 0.000015378 0.000023482 34 1 -0.000055601 -0.000048677 0.000075676 35 1 0.000052494 -0.000049961 0.000002736 36 1 -0.000014388 -0.000029433 0.000088406 37 1 -0.000043439 0.000010874 -0.000007001 38 1 -0.000008122 -0.000074153 0.000025766 39 1 0.000039317 -0.000050118 -0.000110202 40 1 -0.000067624 -0.000053728 -0.000069361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596697 RMS 0.000136423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505411 RMS 0.000057401 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= -1.99D-05 DEPred=-1.55D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 2.7620D+00 1.2768D-01 Trust test= 1.28D+00 RLast= 4.26D-02 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00407 0.00472 0.00484 0.00553 Eigenvalues --- 0.00594 0.00617 0.00906 0.01093 0.01566 Eigenvalues --- 0.01733 0.01925 0.02360 0.02600 0.03044 Eigenvalues --- 0.03178 0.03532 0.03650 0.03746 0.03954 Eigenvalues --- 0.04126 0.04295 0.04425 0.04444 0.04662 Eigenvalues --- 0.04738 0.04765 0.04802 0.04882 0.04914 Eigenvalues --- 0.05169 0.05351 0.05372 0.05441 0.05556 Eigenvalues --- 0.05598 0.05779 0.05851 0.06025 0.06518 Eigenvalues --- 0.06893 0.07801 0.07831 0.07905 0.07927 Eigenvalues --- 0.08050 0.08124 0.08181 0.08272 0.08297 Eigenvalues --- 0.08439 0.08581 0.08927 0.09646 0.10064 Eigenvalues --- 0.11113 0.11548 0.11929 0.12053 0.13308 Eigenvalues --- 0.13400 0.13894 0.14847 0.15317 0.15952 Eigenvalues --- 0.16068 0.16132 0.16261 0.17486 0.18261 Eigenvalues --- 0.18804 0.20134 0.20522 0.23379 0.24358 Eigenvalues --- 0.26403 0.26577 0.27151 0.27627 0.27747 Eigenvalues --- 0.28168 0.28574 0.28661 0.28737 0.28896 Eigenvalues --- 0.28953 0.29327 0.30029 0.31242 0.31653 Eigenvalues --- 0.31878 0.31885 0.31899 0.31911 0.31937 Eigenvalues --- 0.31961 0.31964 0.31978 0.31996 0.32030 Eigenvalues --- 0.32058 0.32075 0.32080 0.32101 0.32130 Eigenvalues --- 0.32134 0.32160 0.32181 0.32256 0.32364 Eigenvalues --- 0.32445 0.32548 0.34002 0.34653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-1.66987654D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64407 -0.62345 -0.00428 -0.07548 0.03942 RFO-DIIS coefs: 0.01972 Iteration 1 RMS(Cart)= 0.00450938 RMS(Int)= 0.00002969 Iteration 2 RMS(Cart)= 0.00001023 RMS(Int)= 0.00002889 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93978 -0.00011 0.00072 0.00011 0.00080 2.94058 R2 2.84228 -0.00018 -0.00050 -0.00089 -0.00134 2.84093 R3 2.06731 0.00008 0.00004 0.00005 0.00009 2.06739 R4 2.06659 0.00010 -0.00001 0.00015 0.00014 2.06673 R5 2.88601 -0.00001 -0.00056 0.00010 -0.00051 2.88551 R6 2.07375 0.00003 -0.00011 0.00007 -0.00005 2.07370 R7 2.06800 0.00007 -0.00008 0.00017 0.00008 2.06809 R8 2.88456 0.00006 -0.00057 0.00022 -0.00040 2.88416 R9 2.07165 0.00007 0.00001 0.00008 0.00009 2.07175 R10 2.07106 0.00008 -0.00012 0.00029 0.00017 2.07123 R11 3.01604 0.00004 0.00131 0.00082 0.00215 3.01819 R12 2.07314 0.00005 -0.00024 0.00014 -0.00010 2.07304 R13 2.06971 -0.00002 -0.00010 -0.00011 -0.00021 2.06951 R14 2.85095 -0.00000 -0.00176 0.00022 -0.00147 2.84949 R15 2.99475 0.00004 0.00028 -0.00024 0.00007 2.99483 R16 2.93628 0.00051 -0.00057 0.00231 0.00174 2.93802 R17 2.78735 0.00009 0.00120 -0.00031 0.00089 2.78824 R18 4.42260 0.00040 0.00811 0.00643 0.01453 4.43713 R19 2.83728 0.00009 0.00113 0.00010 0.00120 2.83848 R20 2.05945 0.00012 0.00011 0.00020 0.00031 2.05976 R21 3.88739 0.00004 -0.00653 0.00106 -0.00548 3.88191 R22 2.89580 0.00002 0.00010 -0.00014 -0.00006 2.89574 R23 2.08351 0.00003 0.00009 -0.00010 -0.00001 2.08350 R24 2.07018 0.00006 -0.00046 0.00035 -0.00011 2.07007 R25 2.92164 -0.00010 0.00058 -0.00064 -0.00001 2.92162 R26 2.91289 -0.00008 -0.00003 -0.00021 -0.00024 2.91265 R27 2.07654 0.00008 -0.00007 0.00025 0.00018 2.07672 R28 2.91876 0.00002 0.00004 -0.00004 0.00001 2.91877 R29 2.07970 0.00005 -0.00021 0.00021 0.00001 2.07971 R30 2.07251 0.00002 -0.00004 0.00005 0.00001 2.07251 R31 2.07403 0.00005 -0.00020 0.00024 0.00004 2.07407 R32 2.90366 0.00003 -0.00004 0.00005 0.00001 2.90367 R33 2.07017 0.00007 -0.00005 0.00015 0.00009 2.07026 R34 2.07711 0.00007 -0.00006 0.00020 0.00014 2.07725 R35 2.89714 0.00000 -0.00021 0.00004 -0.00020 2.89694 R36 2.89728 -0.00004 -0.00003 -0.00014 -0.00018 2.89711 R37 2.07688 0.00008 -0.00001 0.00017 0.00016 2.07704 R38 2.06998 0.00006 -0.00013 0.00018 0.00005 2.07003 R39 2.07905 0.00005 -0.00006 0.00013 0.00007 2.07911 R40 2.07323 0.00007 -0.00013 0.00021 0.00009 2.07331 R41 2.06330 -0.00002 0.00018 -0.00039 -0.00020 2.06310 R42 2.06556 0.00004 -0.00013 0.00016 0.00002 2.06558 R43 2.06168 0.00008 0.00008 0.00010 0.00018 2.06186 A1 1.92401 0.00013 0.00044 0.00053 0.00108 1.92509 A2 1.87782 -0.00001 0.00007 -0.00045 -0.00041 1.87741 A3 1.94114 -0.00000 -0.00082 0.00063 -0.00023 1.94091 A4 1.91561 -0.00010 0.00072 -0.00104 -0.00028 1.91532 A5 1.92763 -0.00001 -0.00076 0.00089 0.00007 1.92770 A6 1.87627 -0.00001 0.00036 -0.00066 -0.00027 1.87600 A7 1.91337 -0.00003 0.00013 0.00009 0.00023 1.91360 A8 1.91952 -0.00001 -0.00067 0.00020 -0.00050 1.91902 A9 1.87681 0.00003 -0.00072 0.00005 -0.00066 1.87616 A10 1.92592 0.00002 0.00073 -0.00007 0.00069 1.92660 A11 1.96046 -0.00000 0.00054 -0.00037 0.00013 1.96059 A12 1.86661 -0.00000 -0.00008 0.00013 0.00005 1.86666 A13 1.91257 0.00002 0.00013 0.00036 0.00057 1.91314 A14 1.92769 0.00003 -0.00018 0.00023 0.00003 1.92772 A15 1.92074 -0.00004 0.00023 -0.00036 -0.00015 1.92058 A16 1.94577 -0.00004 -0.00035 0.00002 -0.00037 1.94540 A17 1.89745 0.00004 0.00034 -0.00006 0.00027 1.89772 A18 1.85877 -0.00001 -0.00017 -0.00023 -0.00038 1.85839 A19 2.02681 -0.00006 -0.00089 0.00028 -0.00055 2.02626 A20 1.89444 -0.00003 0.00157 -0.00116 0.00042 1.89486 A21 1.95176 -0.00002 0.00013 0.00004 0.00013 1.95190 A22 1.88623 0.00004 -0.00033 0.00007 -0.00028 1.88595 A23 1.83825 0.00008 -0.00079 0.00070 -0.00011 1.83814 A24 1.85828 -0.00000 0.00033 0.00010 0.00045 1.85873 A25 1.81808 0.00001 0.00101 -0.00009 0.00095 1.81904 A26 1.85139 0.00008 -0.00052 0.00108 0.00048 1.85187 A27 1.90090 -0.00004 -0.00150 0.00065 -0.00085 1.90006 A28 2.00177 -0.00004 0.00036 -0.00062 -0.00022 2.00155 A29 1.90572 0.00007 -0.00078 0.00151 0.00071 1.90643 A30 1.97610 -0.00008 0.00127 -0.00228 -0.00098 1.97512 A31 2.08776 0.00000 0.00069 0.00069 0.00156 2.08932 A32 2.06077 -0.00002 0.00082 -0.00109 -0.00043 2.06034 A33 1.78437 0.00005 0.00027 -0.00084 -0.00064 1.78373 A34 2.12034 0.00002 -0.00078 0.00065 -0.00015 2.12019 A35 1.99635 0.00000 0.00007 0.00045 0.00049 1.99684 A36 2.10480 -0.00006 -0.00017 -0.00065 -0.00078 2.10402 A37 2.01334 0.00004 0.00015 -0.00071 -0.00063 2.01270 A38 2.03592 -0.00001 -0.00374 0.00077 -0.00297 2.03295 A39 1.93521 -0.00009 0.00241 -0.00129 0.00106 1.93627 A40 1.82377 0.00002 0.00026 -0.00006 0.00021 1.82398 A41 1.97322 0.00001 -0.00091 0.00037 -0.00054 1.97268 A42 1.84759 0.00005 -0.00118 0.00158 0.00042 1.84801 A43 1.90907 -0.00013 0.00090 -0.00215 -0.00126 1.90781 A44 1.92004 -0.00003 -0.00071 0.00046 -0.00022 1.91982 A45 1.95522 0.00008 0.00108 -0.00034 0.00074 1.95596 A46 1.85175 0.00002 0.00077 0.00017 0.00093 1.85268 A47 1.91937 -0.00003 -0.00113 -0.00015 -0.00125 1.91812 A48 1.92509 0.00000 0.00071 -0.00023 0.00044 1.92554 A49 1.89124 0.00001 0.00029 -0.00013 0.00015 1.89138 A50 1.93690 0.00003 0.00050 -0.00000 0.00052 1.93741 A51 1.90901 -0.00001 -0.00069 0.00036 -0.00032 1.90869 A52 1.88122 -0.00001 0.00032 0.00017 0.00048 1.88171 A53 2.01790 0.00006 -0.00036 -0.00009 -0.00038 2.01752 A54 1.97894 -0.00004 -0.00034 -0.00060 -0.00100 1.97794 A55 1.83796 -0.00000 -0.00056 0.00076 0.00018 1.83815 A56 1.92926 -0.00003 0.00067 -0.00047 0.00020 1.92946 A57 1.83052 -0.00000 0.00041 0.00007 0.00046 1.83099 A58 1.85239 0.00002 0.00022 0.00055 0.00079 1.85318 A59 1.92598 0.00001 -0.00001 0.00035 0.00034 1.92631 A60 1.91650 -0.00001 -0.00006 -0.00020 -0.00026 1.91624 A61 1.94668 0.00002 0.00003 0.00003 0.00007 1.94675 A62 1.86323 0.00001 0.00002 0.00005 0.00007 1.86330 A63 1.90936 -0.00002 0.00006 0.00007 0.00011 1.90946 A64 1.90004 -0.00002 -0.00004 -0.00029 -0.00033 1.89972 A65 1.90827 0.00004 -0.00010 0.00027 0.00017 1.90844 A66 1.91067 0.00001 -0.00023 0.00028 0.00004 1.91072 A67 1.94385 -0.00006 -0.00003 -0.00044 -0.00045 1.94340 A68 1.85893 -0.00002 -0.00007 -0.00001 -0.00008 1.85885 A69 1.92780 -0.00000 0.00034 -0.00022 0.00011 1.92791 A70 1.91234 0.00002 0.00007 0.00015 0.00021 1.91255 A71 1.93519 0.00001 -0.00004 -0.00007 -0.00009 1.93509 A72 1.91223 0.00000 -0.00018 0.00020 0.00001 1.91224 A73 1.92781 0.00000 0.00022 -0.00009 0.00013 1.92793 A74 1.91129 0.00000 -0.00027 0.00026 -0.00002 1.91127 A75 1.91648 -0.00001 0.00029 -0.00024 0.00004 1.91652 A76 1.85930 -0.00000 -0.00002 -0.00005 -0.00007 1.85923 A77 1.95665 0.00001 0.00019 0.00008 0.00028 1.95694 A78 1.90129 0.00001 -0.00021 0.00019 -0.00002 1.90127 A79 1.90601 -0.00000 -0.00058 0.00029 -0.00029 1.90572 A80 1.90789 -0.00000 0.00029 -0.00024 0.00006 1.90795 A81 1.92972 -0.00001 0.00031 -0.00025 0.00003 1.92975 A82 1.85955 -0.00000 -0.00002 -0.00007 -0.00009 1.85946 A83 1.95731 0.00007 -0.00063 0.00109 0.00046 1.95777 A84 1.92991 -0.00001 0.00031 -0.00046 -0.00015 1.92976 A85 1.91877 0.00001 0.00002 -0.00006 -0.00005 1.91872 A86 1.88452 -0.00005 0.00025 -0.00048 -0.00023 1.88429 A87 1.87686 -0.00002 0.00013 -0.00001 0.00012 1.87698 A88 1.89454 -0.00001 -0.00006 -0.00011 -0.00018 1.89437 D1 -0.96120 0.00005 0.00150 0.00080 0.00223 -0.95897 D2 1.15933 0.00005 0.00206 0.00089 0.00291 1.16224 D3 -3.09726 0.00006 0.00121 0.00117 0.00234 -3.09492 D4 1.12722 -0.00000 0.00272 -0.00043 0.00226 1.12948 D5 -3.03543 -0.00000 0.00328 -0.00034 0.00294 -3.03249 D6 -1.00884 0.00000 0.00242 -0.00005 0.00237 -1.00647 D7 -3.10543 -0.00002 0.00274 -0.00115 0.00155 -3.10388 D8 -0.98489 -0.00002 0.00329 -0.00106 0.00223 -0.98266 D9 1.04170 -0.00002 0.00244 -0.00077 0.00166 1.04336 D10 0.97082 -0.00006 -0.00298 -0.00076 -0.00373 0.96709 D11 -1.99254 -0.00010 -0.00744 -0.00238 -0.00982 -2.00235 D12 -3.08649 -0.00001 -0.00216 -0.00039 -0.00253 -3.08902 D13 -1.09456 -0.00006 -0.00380 0.00012 -0.00370 -1.09827 D14 2.22527 -0.00010 -0.00825 -0.00151 -0.00979 2.21548 D15 1.13132 -0.00001 -0.00297 0.00048 -0.00251 1.12881 D16 3.12294 0.00001 -0.00427 0.00102 -0.00324 3.11970 D17 0.15958 -0.00002 -0.00873 -0.00060 -0.00932 0.15026 D18 -0.93437 0.00007 -0.00345 0.00139 -0.00204 -0.93641 D19 0.99903 -0.00004 0.00063 -0.00081 -0.00021 0.99882 D20 -1.15116 -0.00002 0.00110 -0.00124 -0.00015 -1.15131 D21 3.08465 -0.00000 0.00126 -0.00088 0.00039 3.08503 D22 -1.11765 -0.00002 0.00091 -0.00106 -0.00018 -1.11783 D23 3.01534 0.00000 0.00138 -0.00149 -0.00012 3.01522 D24 0.96796 0.00002 0.00155 -0.00113 0.00041 0.96838 D25 3.08447 -0.00003 0.00016 -0.00093 -0.00079 3.08368 D26 0.93428 -0.00001 0.00063 -0.00136 -0.00074 0.93354 D27 -1.11310 0.00001 0.00080 -0.00100 -0.00020 -1.11330 D28 -1.01473 -0.00001 -0.00042 0.00081 0.00038 -1.01435 D29 1.11347 -0.00002 -0.00025 0.00019 -0.00005 1.11342 D30 -3.12485 -0.00005 0.00122 -0.00038 0.00084 -3.12401 D31 1.12475 0.00001 -0.00079 0.00136 0.00056 1.12531 D32 -3.03024 0.00000 -0.00062 0.00074 0.00014 -3.03010 D33 -0.98537 -0.00003 0.00085 0.00017 0.00103 -0.98434 D34 -3.11459 -0.00000 -0.00099 0.00107 0.00005 -3.11454 D35 -0.98639 -0.00001 -0.00082 0.00045 -0.00037 -0.98676 D36 1.05848 -0.00004 0.00065 -0.00012 0.00052 1.05900 D37 0.88620 -0.00001 -0.00082 -0.00115 -0.00193 0.88427 D38 3.00520 -0.00001 -0.00013 -0.00140 -0.00148 3.00372 D39 -1.14562 -0.00008 0.00025 -0.00313 -0.00284 -1.14847 D40 -1.24634 0.00003 -0.00200 0.00012 -0.00188 -1.24821 D41 0.87267 0.00003 -0.00131 -0.00013 -0.00143 0.87123 D42 3.00503 -0.00004 -0.00093 -0.00186 -0.00279 3.00224 D43 3.05599 -0.00002 -0.00187 -0.00036 -0.00221 3.05378 D44 -1.10820 -0.00002 -0.00118 -0.00061 -0.00177 -1.10996 D45 1.02417 -0.00009 -0.00080 -0.00234 -0.00313 1.02104 D46 -0.87538 0.00006 0.00222 0.00102 0.00325 -0.87214 D47 2.08172 0.00009 0.00703 0.00252 0.00953 2.09124 D48 -2.99934 -0.00002 0.00116 0.00119 0.00234 -2.99700 D49 -2.89116 -0.00003 0.00206 0.00008 0.00217 -2.88899 D50 0.06594 0.00001 0.00687 0.00158 0.00845 0.07439 D51 1.26807 -0.00011 0.00100 0.00025 0.00127 1.26933 D52 1.15307 0.00005 0.00066 0.00240 0.00308 1.15615 D53 -2.17301 0.00009 0.00547 0.00389 0.00936 -2.16365 D54 -0.97089 -0.00003 -0.00040 0.00257 0.00217 -0.96872 D55 -2.47023 -0.00007 -0.00532 -0.00226 -0.00761 -2.47784 D56 1.55901 -0.00005 -0.00562 -0.00090 -0.00658 1.55243 D57 -0.45878 -0.00005 -0.00538 -0.00173 -0.00712 -0.46590 D58 -0.47380 -0.00003 -0.00425 -0.00201 -0.00626 -0.48006 D59 -2.72776 0.00000 -0.00455 -0.00066 -0.00522 -2.73298 D60 1.53764 0.00000 -0.00431 -0.00148 -0.00577 1.53188 D61 1.72924 -0.00004 -0.00387 -0.00246 -0.00633 1.72291 D62 -0.52472 -0.00001 -0.00417 -0.00110 -0.00529 -0.53000 D63 -2.54250 -0.00001 -0.00393 -0.00192 -0.00584 -2.54833 D64 1.12509 0.00002 0.00213 -0.00101 0.00116 1.12626 D65 -3.05366 0.00001 0.00223 -0.00119 0.00108 -3.05258 D66 -0.96201 -0.00000 0.00236 -0.00166 0.00074 -0.96127 D67 -0.84984 -0.00001 0.00214 -0.00202 0.00011 -0.84972 D68 1.25459 -0.00003 0.00224 -0.00221 0.00003 1.25462 D69 -2.93694 -0.00003 0.00237 -0.00268 -0.00031 -2.93725 D70 -3.10304 0.00005 0.00126 -0.00062 0.00060 -3.10243 D71 -0.99861 0.00003 0.00137 -0.00081 0.00052 -0.99809 D72 1.09305 0.00003 0.00150 -0.00128 0.00018 1.09323 D73 2.83589 0.00001 -0.00298 0.00137 -0.00159 2.83429 D74 0.23599 0.00006 0.00533 0.00226 0.00765 0.24365 D75 -0.12397 -0.00002 -0.00771 -0.00028 -0.00798 -0.13194 D76 -2.72386 0.00003 0.00060 0.00061 0.00127 -2.72259 D77 0.57738 0.00003 0.00524 -0.00061 0.00466 0.58203 D78 -1.52574 0.00003 0.00741 -0.00244 0.00496 -1.52078 D79 2.76913 0.00004 0.00671 -0.00244 0.00426 2.77338 D80 -3.11259 -0.00000 -0.00211 -0.00195 -0.00399 -3.11659 D81 1.06747 -0.00001 0.00006 -0.00379 -0.00369 1.06379 D82 -0.92084 0.00001 -0.00064 -0.00379 -0.00440 -0.92524 D83 -1.02839 -0.00005 -0.00254 -0.00249 -0.00502 -1.03341 D84 -3.13152 -0.00006 -0.00037 -0.00432 -0.00471 -3.13623 D85 1.16335 -0.00004 -0.00107 -0.00433 -0.00542 1.15793 D86 -0.94752 -0.00003 -0.00199 0.00000 -0.00202 -0.94954 D87 -3.08939 -0.00006 -0.00234 0.00026 -0.00213 -3.09152 D88 1.13832 -0.00006 -0.00330 0.00027 -0.00305 1.13527 D89 1.11381 0.00002 -0.00453 0.00255 -0.00199 1.11182 D90 -1.02806 -0.00001 -0.00488 0.00281 -0.00209 -1.03016 D91 -3.08354 -0.00000 -0.00584 0.00282 -0.00302 -3.08655 D92 -3.11423 0.00007 -0.00336 0.00286 -0.00050 -3.11473 D93 1.02709 0.00004 -0.00371 0.00312 -0.00061 1.02648 D94 -1.02838 0.00005 -0.00467 0.00313 -0.00154 -1.02992 D95 0.91346 0.00004 0.00195 0.00121 0.00317 0.91662 D96 -3.09175 0.00000 0.00177 -0.00018 0.00159 -3.09017 D97 -1.10222 0.00001 0.00255 0.00029 0.00284 -1.09939 D98 3.04835 0.00005 0.00240 0.00081 0.00322 3.05157 D99 -0.95686 0.00001 0.00222 -0.00058 0.00164 -0.95522 D100 1.03267 0.00002 0.00301 -0.00011 0.00289 1.03556 D101 -1.16152 0.00005 0.00268 0.00124 0.00393 -1.15758 D102 1.11646 0.00002 0.00250 -0.00014 0.00235 1.11881 D103 3.10599 0.00003 0.00329 0.00032 0.00360 3.10959 D104 3.09606 0.00001 -0.00224 -0.00007 -0.00227 3.09379 D105 0.98217 -0.00000 -0.00259 0.00004 -0.00252 0.97966 D106 -1.04233 -0.00001 -0.00213 -0.00014 -0.00224 -1.04457 D107 0.96449 0.00001 -0.00164 0.00028 -0.00134 0.96315 D108 -1.14939 0.00000 -0.00198 0.00039 -0.00159 -1.15098 D109 3.10929 0.00000 -0.00153 0.00022 -0.00131 3.10798 D110 -1.12550 0.00001 -0.00131 -0.00027 -0.00156 -1.12705 D111 3.04381 -0.00000 -0.00165 -0.00015 -0.00181 3.04200 D112 1.01930 -0.00000 -0.00120 -0.00033 -0.00153 1.01777 D113 -0.88757 0.00002 -0.00157 0.00022 -0.00131 -0.88888 D114 1.16167 0.00003 -0.00158 0.00036 -0.00118 1.16049 D115 -3.01368 0.00002 -0.00166 -0.00013 -0.00172 -3.01540 D116 3.09728 -0.00000 -0.00137 0.00131 -0.00007 3.09721 D117 -1.13666 0.00001 -0.00138 0.00146 0.00006 -1.13661 D118 0.97118 0.00000 -0.00146 0.00097 -0.00049 0.97069 D119 1.12165 0.00000 -0.00228 0.00116 -0.00113 1.12052 D120 -3.11230 0.00002 -0.00230 0.00130 -0.00100 -3.11330 D121 -1.00446 0.00001 -0.00237 0.00081 -0.00154 -1.00600 D122 -3.11497 0.00001 -0.00055 -0.00029 -0.00084 -3.11581 D123 1.13792 -0.00000 -0.00028 -0.00058 -0.00087 1.13705 D124 -0.97961 -0.00000 -0.00020 -0.00067 -0.00088 -0.98048 D125 1.03252 -0.00001 -0.00060 -0.00079 -0.00138 1.03114 D126 -0.99777 -0.00002 -0.00033 -0.00109 -0.00141 -0.99918 D127 -3.11530 -0.00002 -0.00025 -0.00117 -0.00142 -3.11671 D128 -0.99754 0.00000 -0.00063 -0.00072 -0.00135 -0.99888 D129 -3.02783 -0.00001 -0.00036 -0.00102 -0.00138 -3.02920 D130 1.13783 -0.00001 -0.00028 -0.00110 -0.00138 1.13645 D131 0.96531 -0.00000 0.00106 -0.00000 0.00105 0.96636 D132 -1.14632 -0.00001 0.00154 -0.00041 0.00112 -1.14519 D133 3.09392 -0.00001 0.00154 -0.00042 0.00113 3.09504 D134 3.08938 0.00001 0.00115 -0.00011 0.00104 3.09042 D135 0.97774 0.00000 0.00163 -0.00052 0.00112 0.97886 D136 -1.06521 0.00000 0.00164 -0.00052 0.00112 -1.06409 D137 -1.15124 0.00000 0.00131 -0.00016 0.00114 -1.15010 D138 3.02031 -0.00001 0.00180 -0.00057 0.00122 3.02153 D139 0.97736 -0.00000 0.00180 -0.00058 0.00122 0.97858 D140 -0.96374 -0.00001 -0.00011 0.00007 -0.00004 -0.96378 D141 1.14633 0.00000 -0.00005 0.00021 0.00016 1.14649 D142 -3.09508 -0.00001 0.00028 -0.00017 0.00011 -3.09497 D143 1.14844 -0.00001 -0.00054 0.00045 -0.00010 1.14835 D144 -3.02467 0.00001 -0.00048 0.00058 0.00011 -3.02456 D145 -0.98289 0.00000 -0.00015 0.00020 0.00006 -0.98284 D146 -3.09895 -0.00002 -0.00056 0.00040 -0.00017 -3.09912 D147 -0.98888 0.00000 -0.00050 0.00053 0.00004 -0.98884 D148 1.05290 -0.00001 -0.00017 0.00015 -0.00001 1.05288 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000057 0.000300 YES Maximum Displacement 0.015158 0.001800 NO RMS Displacement 0.004509 0.001200 NO Predicted change in Energy=-8.290231D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188220 -0.137503 -0.149347 2 6 0 -0.073125 -0.005509 1.378948 3 6 0 1.253143 0.181406 2.112187 4 6 0 1.976134 1.406468 1.559120 5 6 0 2.294014 1.387552 -0.005971 6 6 0 0.973807 1.043282 -0.648031 7 6 0 0.320298 1.957679 -1.603974 8 6 0 0.868635 3.336242 -1.838642 9 6 0 2.395321 3.401550 -1.724238 10 6 0 2.845728 2.830420 -0.359967 11 6 0 4.376588 2.956543 -0.198162 12 1 0 4.687482 2.592176 0.788443 13 1 0 4.882009 2.327028 -0.941716 14 6 0 4.845013 4.409008 -0.376820 15 1 0 5.935494 4.452996 -0.281337 16 1 0 4.435342 5.028520 0.433542 17 6 0 4.402321 4.975633 -1.730715 18 6 0 2.884130 4.852143 -1.904467 19 1 0 2.379942 5.493131 -1.165949 20 1 0 2.578585 5.215385 -2.893627 21 1 0 4.909795 4.432784 -2.540563 22 1 0 4.702404 6.025068 -1.823237 23 1 0 2.401712 3.503330 0.389177 24 1 0 2.829373 2.797550 -2.533241 25 1 0 0.405257 3.979724 -1.072610 26 1 0 0.512072 3.708185 -2.805335 27 1 0 -0.759639 1.842079 -1.695754 28 35 0 1.097696 0.618719 -2.954029 29 6 0 3.316510 0.253247 -0.297596 30 1 0 2.906281 -0.735916 -0.085059 31 1 0 3.622895 0.272814 -1.346652 32 1 0 4.203036 0.382385 0.325198 33 1 0 1.369975 2.295604 1.772254 34 1 0 2.942873 1.564465 2.048791 35 1 0 1.869336 -0.721199 2.025408 36 1 0 1.072476 0.332768 3.182592 37 1 0 -0.740115 0.844045 1.572780 38 1 0 -0.603001 -0.907205 1.701210 39 1 0 0.760827 -1.056047 -0.308307 40 1 0 -0.749306 -0.234528 -0.704086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556088 0.000000 3 C 2.519980 1.526945 0.000000 4 C 2.915363 2.495116 1.526229 0.000000 5 C 2.603981 3.076031 2.650433 1.597158 0.000000 6 C 1.503358 2.510911 2.905109 2.451138 1.507883 7 C 2.554051 3.592592 4.223174 3.612588 2.602732 8 C 3.922192 4.733614 5.070492 4.061449 3.031136 9 C 4.458304 5.227910 5.137320 3.864778 2.649320 10 C 3.989396 4.425610 3.957923 2.542977 1.584794 11 C 5.207487 5.573237 4.774411 3.354542 2.614533 12 H 5.345461 5.455276 4.399863 3.057982 2.794799 13 H 5.360356 5.948072 5.205640 3.942806 2.907912 14 C 6.512160 6.838038 6.080239 4.581875 3.971690 15 H 7.356715 7.664093 6.774943 5.324016 4.767929 16 H 6.713092 6.823600 6.036452 4.520386 4.246776 17 C 6.812014 7.383183 6.904334 5.426632 4.504889 18 C 5.936745 6.566807 6.372551 4.969262 3.994485 19 H 6.127085 6.536749 6.342734 4.928476 4.267167 20 H 6.472891 7.248737 7.221905 5.890479 4.803316 21 H 6.992761 7.738895 7.286522 5.879826 4.747621 22 H 7.820297 8.332318 7.844320 6.340691 5.532572 23 H 4.294790 4.406406 3.914480 2.438589 2.155054 24 H 4.612286 5.620219 5.559561 4.405740 2.943094 25 H 4.225054 4.703304 5.028824 4.001913 3.380012 26 H 4.684920 5.625141 6.096670 5.146829 4.049333 27 H 2.684876 3.652215 4.616226 4.274157 3.519483 28 Br 3.043889 4.531576 5.087431 4.664838 3.273122 29 C 3.156083 3.790433 3.173279 2.563965 1.554732 30 H 2.783897 3.399069 2.898660 2.856274 2.211389 31 H 3.660450 4.600753 4.193763 3.527110 2.192257 32 H 4.076054 4.421131 3.454792 2.744157 2.182750 33 H 3.317998 2.744513 2.144538 1.097005 2.200112 34 H 3.913645 3.465508 2.184504 1.095137 2.162027 35 H 2.810055 2.168704 1.096321 2.180779 2.958662 36 H 3.479207 2.163322 1.096047 2.145947 3.573745 37 H 2.188827 1.097356 2.168670 2.773899 3.463206 38 H 2.154770 1.094384 2.190718 3.467738 4.071004 39 H 1.094016 2.155444 2.762690 3.320879 2.900560 40 H 1.093666 2.201977 3.480546 3.904228 3.518566 6 7 8 9 10 6 C 0.000000 7 C 1.475474 0.000000 8 C 2.585785 1.502058 0.000000 9 C 2.956409 2.530799 1.532359 0.000000 10 C 2.604022 2.947376 2.520165 1.546056 0.000000 11 C 3.929614 4.407666 3.891154 2.540149 1.544545 12 H 4.272460 5.019815 4.694551 3.496092 2.183498 13 H 4.124112 4.624307 4.234402 2.819673 2.176758 14 C 5.136916 5.290366 4.370279 2.971784 2.547423 15 H 6.031497 6.285412 5.417140 3.964887 3.490787 16 H 5.388334 5.524049 4.555000 3.385961 2.826336 17 C 5.328255 5.078092 3.896946 2.550652 2.983935 18 C 4.442453 3.878331 2.522798 1.541310 2.544467 19 H 4.695382 4.115024 2.718223 2.164864 2.820743 20 H 5.002445 4.168418 2.751018 2.165884 3.489821 21 H 5.528328 5.297813 4.245712 2.837677 3.403372 22 H 6.332594 5.982857 4.682714 3.495037 3.974189 23 H 3.027631 3.270164 2.709506 2.115875 1.100534 24 H 3.174051 2.804350 2.148756 1.098955 2.173584 25 H 3.020962 2.092423 1.102540 2.172386 2.790100 26 H 3.459605 2.131740 1.095433 2.193039 3.492312 27 H 2.177300 1.089978 2.214547 3.519451 3.969863 28 Br 2.348027 2.054218 2.946437 3.307622 3.830978 29 C 2.497042 3.686326 4.227502 3.577109 2.620563 30 H 2.686436 4.031112 4.879500 4.479577 3.577428 31 H 2.845938 3.716468 4.148806 3.382085 2.849366 32 H 3.436841 4.612907 4.952343 4.072270 2.881773 33 H 2.753732 3.551751 3.791153 3.807875 2.647686 34 H 3.379600 4.513890 4.749083 4.232073 2.722902 35 H 3.326055 4.769520 5.691671 5.597640 4.388321 36 H 3.897208 5.110511 5.854502 5.936693 4.683205 37 H 2.812334 3.529366 4.520721 5.219398 4.532049 38 H 3.436518 4.470378 5.718663 6.268094 5.487443 39 H 2.137278 3.309889 4.652500 4.954453 4.410681 40 H 2.145940 2.599928 4.081097 4.914311 4.736729 11 12 13 14 15 11 C 0.000000 12 H 1.096726 0.000000 13 H 1.097548 1.761135 0.000000 14 C 1.536554 2.164147 2.157572 0.000000 15 H 2.162517 2.482865 2.462858 1.095537 0.000000 16 H 2.166932 2.474935 3.064132 1.099232 1.758618 17 C 2.534977 3.479705 2.804947 1.532995 2.173584 18 C 2.955030 3.951113 3.360746 2.524903 3.479180 19 H 3.370087 4.190457 4.041637 2.806176 3.808723 20 H 3.949774 4.988618 4.178316 3.481560 4.321358 21 H 2.819653 3.810452 2.644105 2.164844 2.481243 22 H 3.487531 4.313450 3.805895 2.173502 2.523763 23 H 2.131684 2.492862 3.050711 2.716013 3.720090 24 H 2.805663 3.811606 2.639632 3.362998 4.178464 25 H 4.193212 4.870961 4.773871 4.514404 5.606570 26 H 4.721949 5.620922 4.947426 5.016296 6.028169 27 H 5.464946 6.033656 5.712438 6.304034 7.324089 28 Br 4.879688 5.548621 4.613973 5.920362 6.726757 29 C 2.905419 2.920553 2.676984 4.428651 4.949468 30 H 3.976033 3.874516 3.744194 5.505820 6.011611 31 H 3.014876 3.327373 2.443181 4.420661 4.894582 32 H 2.632549 2.309212 2.418205 4.137470 4.465330 33 H 3.655010 3.472994 4.438581 4.600096 5.451196 34 H 3.007028 2.385021 3.644844 4.194419 4.767483 35 H 4.975576 4.522221 5.212649 6.398779 6.973307 36 H 5.406555 4.889288 5.958148 6.596755 7.254242 37 H 5.812016 5.755863 6.334841 6.906776 7.811916 38 H 6.582740 6.408433 6.894248 7.890576 8.684133 39 H 5.402475 5.470924 5.369408 6.822910 7.558271 40 H 6.059181 6.306866 6.191103 7.277771 8.175461 16 17 18 19 20 16 H 0.000000 17 C 2.165155 0.000000 18 C 2.811343 1.533083 0.000000 19 H 2.645544 2.162587 1.100219 0.000000 20 H 3.814776 2.176203 1.097151 1.761100 0.000000 21 H 3.070066 1.099121 2.164208 3.068233 2.484282 22 H 2.481427 1.095411 2.165288 2.471601 2.512356 23 H 2.542405 3.265586 2.704224 2.525510 3.706645 24 H 4.044523 2.803972 2.149350 3.055754 2.457376 25 H 4.428324 4.171505 2.756431 2.489678 3.092946 26 H 5.256011 4.230280 2.783319 3.059830 2.559281 27 H 6.455628 6.038726 4.730867 4.844363 4.894674 28 Br 6.485512 5.603547 4.713258 5.348017 4.829701 29 C 4.958788 5.053092 4.890688 5.393291 5.648604 30 H 5.986292 6.129283 5.876830 6.344004 6.588886 31 H 5.142557 4.782417 4.671956 5.369292 5.283249 32 H 4.653201 5.036310 5.166203 5.627337 6.029723 33 H 4.319427 5.352426 4.727243 4.458391 5.635273 34 H 4.103191 5.296293 5.142035 5.107432 6.155438 35 H 6.494436 7.278624 6.894626 7.004526 7.742284 36 H 6.396579 7.535558 7.041662 6.873763 7.939064 37 H 6.752263 7.377516 6.425826 6.232928 7.076098 38 H 7.888264 8.452168 7.637478 7.621211 8.289820 39 H 7.146633 7.187829 6.477874 6.800649 7.022747 40 H 7.474922 7.398581 6.365296 6.543057 6.750592 21 22 23 24 25 21 H 0.000000 22 H 1.758675 0.000000 23 H 3.967082 4.067815 0.000000 24 H 2.646167 3.798582 3.036701 0.000000 25 H 4.759308 4.817919 2.519842 3.067135 0.000000 26 H 4.464876 4.887878 3.717205 2.504631 1.757122 27 H 6.290305 6.880957 4.135316 3.807272 2.512930 28 Br 5.408340 6.595546 4.604180 2.814795 3.913511 29 C 5.003797 6.128801 3.445512 3.421826 4.791939 30 H 6.062922 7.208205 4.295428 4.299406 5.428410 31 H 4.515184 5.872044 3.865311 2.900338 4.916246 32 H 5.011769 6.058467 3.604048 3.986308 5.414595 33 H 5.974801 6.159670 2.106178 4.573738 3.443863 34 H 5.758316 6.163240 2.608903 4.746409 4.692133 35 H 7.527020 8.267434 4.561505 5.838198 5.817209 36 H 8.018082 8.404581 4.429729 6.467811 5.643776 37 H 7.856215 8.246026 4.282965 5.780730 4.259395 38 H 8.769210 9.414110 5.495685 6.590674 5.709005 39 H 7.233545 8.244589 4.895601 4.907079 5.105838 40 H 7.561870 8.375929 5.009564 5.034506 4.385060 26 27 28 29 30 26 H 0.000000 27 H 2.516103 0.000000 28 Br 3.147994 2.555301 0.000000 29 C 5.107860 4.592845 3.480423 0.000000 30 H 5.734298 4.762285 3.651986 1.091743 0.000000 31 H 4.858678 4.668091 3.013294 1.093057 1.767113 32 H 5.872342 5.553656 4.522424 1.091089 1.760818 33 H 4.866796 4.094877 5.022334 3.499214 3.872978 34 H 5.836683 5.273261 5.415470 2.713748 3.137898 35 H 6.693108 5.227710 5.213981 2.905203 2.351498 36 H 6.896576 5.425211 6.143332 4.141705 3.896469 37 H 5.379513 3.417567 4.890841 4.505947 4.305916 38 H 6.546309 4.372923 5.185756 4.550214 3.941466 39 H 5.384695 3.554710 3.149312 2.871565 2.180664 40 H 4.642339 2.301262 3.033429 4.115097 3.741377 31 32 33 34 35 31 H 0.000000 32 H 1.773034 0.000000 33 H 4.346827 3.712225 0.000000 34 H 3.695920 2.440511 1.756430 0.000000 35 H 3.928590 3.091078 3.068315 2.525329 0.000000 36 H 5.198296 4.238816 2.435217 2.510172 1.756391 37 H 5.280648 5.119017 2.568910 3.782855 3.076378 38 H 5.342294 5.162794 3.762402 4.336264 2.500431 39 H 3.321967 3.784074 3.991662 4.145397 2.605214 40 H 4.448194 5.095655 4.126159 4.944380 3.813696 36 37 38 39 40 36 H 0.000000 37 H 2.477577 0.000000 38 H 2.557196 1.761298 0.000000 39 H 3.769922 3.066214 2.433175 0.000000 40 H 4.329779 2.519430 2.501869 1.764097 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 2.725502 0.405642 0.275856 2 6 0 2.986733 1.802257 0.910392 3 6 0 2.123625 2.851910 0.214091 4 6 0 0.653218 2.455851 0.316150 5 6 0 0.264427 1.033701 -0.298052 6 6 0 1.258270 0.080564 0.316371 7 6 0 0.821985 -1.054725 1.151714 8 6 0 -0.618066 -1.197393 1.554300 9 6 0 -1.592109 -0.685084 0.488043 10 6 0 -1.243561 0.774103 0.114443 11 6 0 -2.261148 1.330431 -0.905673 12 1 0 -2.037802 2.379550 -1.134312 13 1 0 -2.181277 0.776792 -1.849980 14 6 0 -3.702086 1.217173 -0.384264 15 1 0 -4.393927 1.596483 -1.144317 16 1 0 -3.824157 1.861010 0.498280 17 6 0 -4.050495 -0.229772 -0.016792 18 6 0 -3.044331 -0.794363 0.992769 19 1 0 -3.134550 -0.245764 1.942180 20 1 0 -3.270429 -1.844472 1.216132 21 1 0 -4.048080 -0.850621 -0.923770 22 1 0 -5.063158 -0.286570 0.396988 23 1 0 -1.394174 1.347463 1.041670 24 1 0 -1.496906 -1.321843 -0.402561 25 1 0 -0.731653 -0.611580 2.481400 26 1 0 -0.816582 -2.239792 1.826273 27 1 0 1.563513 -1.424443 1.859878 28 35 0 1.205595 -2.088342 -0.581575 29 6 0 0.478985 1.075267 -1.837347 30 1 0 1.528454 1.215710 -2.103419 31 1 0 0.135953 0.145327 -2.298122 32 1 0 -0.083571 1.904479 -2.269102 33 1 0 0.362903 2.460208 1.374034 34 1 0 0.001216 3.176834 -0.188232 35 1 0 2.435043 2.972516 -0.830128 36 1 0 2.259324 3.828062 0.693707 37 1 0 2.762020 1.773667 1.984112 38 1 0 4.056338 2.012687 0.813735 39 1 0 3.066508 0.445884 -0.762877 40 1 0 3.303492 -0.373007 0.781563 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5333119 0.3697946 0.2648437 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 1644.0977263503 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= 7.23D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556292/Gau-18864.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000136 0.000021 -0.000733 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3157.51051863 A.U. after 9 cycles NFock= 9 Conv=0.47D-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 -0.000060334 0.000327534 0.000224733 2 6 -0.000003139 -0.000088930 -0.000189438 3 6 -0.000024150 -0.000025960 -0.000025673 4 6 0.000312698 0.000029736 -0.000394758 5 6 -0.000341103 0.000280127 0.000513026 6 6 -0.000015319 0.000012546 0.000337409 7 6 -0.000204838 0.000173694 0.000016843 8 6 0.000143789 0.000005726 0.000183116 9 6 0.000072648 -0.000048114 0.000124947 10 6 0.000001346 -0.000138666 -0.000236599 11 6 -0.000050570 0.000072888 0.000038063 12 1 0.000018247 -0.000019225 0.000014408 13 1 0.000017076 0.000037616 -0.000046059 14 6 0.000017763 -0.000039529 0.000047144 15 1 0.000035478 0.000013058 0.000001529 16 1 -0.000004560 0.000032360 0.000015948 17 6 -0.000047604 -0.000030963 -0.000020824 18 6 -0.000015720 -0.000099237 0.000016364 19 1 0.000003416 0.000029958 0.000024169 20 1 -0.000004723 0.000029691 -0.000033501 21 1 0.000030500 -0.000006787 -0.000013649 22 1 0.000003050 0.000047688 -0.000012226 23 1 -0.000045096 0.000041346 0.000029231 24 1 0.000001639 -0.000015411 -0.000044488 25 1 0.000004687 0.000041163 -0.000079364 26 1 -0.000031103 -0.000022137 -0.000100978 27 1 -0.000022765 -0.000066943 0.000084610 28 35 0.000165234 -0.000166489 -0.000435379 29 6 0.000170977 -0.000199894 -0.000102420 30 1 -0.000083764 -0.000059350 -0.000015193 31 1 -0.000037529 0.000016667 -0.000044634 32 1 -0.000047453 0.000030629 0.000048430 33 1 -0.000047539 0.000030449 0.000013827 34 1 -0.000031892 -0.000035050 0.000076974 35 1 0.000022957 -0.000047214 -0.000007240 36 1 -0.000009609 0.000007930 0.000047552 37 1 -0.000004459 0.000022049 0.000019222 38 1 0.000008128 -0.000033244 0.000034091 39 1 0.000110235 -0.000080781 -0.000051036 40 1 -0.000006599 -0.000058930 -0.000058175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513026 RMS 0.000120141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296165 RMS 0.000048330 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= -1.08D-05 DEPred=-8.29D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 2.7620D+00 1.2941D-01 Trust test= 1.30D+00 RLast= 4.31D-02 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00231 0.00346 0.00470 0.00483 0.00556 Eigenvalues --- 0.00593 0.00596 0.00804 0.01022 0.01614 Eigenvalues --- 0.01730 0.01911 0.02416 0.02603 0.03066 Eigenvalues --- 0.03180 0.03536 0.03666 0.03727 0.03802 Eigenvalues --- 0.04128 0.04268 0.04351 0.04545 0.04666 Eigenvalues --- 0.04736 0.04764 0.04803 0.04885 0.04910 Eigenvalues --- 0.05184 0.05342 0.05372 0.05428 0.05567 Eigenvalues --- 0.05614 0.05779 0.05849 0.06023 0.06507 Eigenvalues --- 0.06894 0.07816 0.07839 0.07912 0.07946 Eigenvalues --- 0.08049 0.08123 0.08183 0.08261 0.08328 Eigenvalues --- 0.08394 0.08597 0.08895 0.09475 0.10061 Eigenvalues --- 0.11138 0.11633 0.11938 0.12050 0.13326 Eigenvalues --- 0.13670 0.14267 0.15033 0.15464 0.15955 Eigenvalues --- 0.16119 0.16213 0.16358 0.17713 0.18348 Eigenvalues --- 0.18939 0.20103 0.20497 0.23371 0.24541 Eigenvalues --- 0.26460 0.27100 0.27236 0.27640 0.27684 Eigenvalues --- 0.28100 0.28514 0.28700 0.28745 0.28830 Eigenvalues --- 0.29323 0.29458 0.29850 0.31261 0.31620 Eigenvalues --- 0.31880 0.31885 0.31903 0.31911 0.31939 Eigenvalues --- 0.31958 0.31964 0.31977 0.31997 0.32026 Eigenvalues --- 0.32055 0.32076 0.32094 0.32101 0.32122 Eigenvalues --- 0.32146 0.32172 0.32209 0.32266 0.32349 Eigenvalues --- 0.32639 0.32890 0.33812 0.34515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-8.96269172D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45779 -0.11530 -0.53471 0.09869 0.04647 RFO-DIIS coefs: 0.07435 -0.02729 Iteration 1 RMS(Cart)= 0.00446307 RMS(Int)= 0.00001558 Iteration 2 RMS(Cart)= 0.00001007 RMS(Int)= 0.00001419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94058 -0.00017 -0.00004 -0.00005 -0.00008 2.94050 R2 2.84093 -0.00011 -0.00139 0.00033 -0.00108 2.83986 R3 2.06739 0.00013 0.00041 0.00003 0.00044 2.06783 R4 2.06673 0.00004 0.00030 -0.00020 0.00010 2.06683 R5 2.88551 0.00001 -0.00033 0.00019 -0.00012 2.88539 R6 2.07370 0.00002 -0.00003 -0.00000 -0.00004 2.07367 R7 2.06809 0.00003 0.00013 -0.00009 0.00004 2.06813 R8 2.88416 0.00008 -0.00015 0.00023 0.00010 2.88426 R9 2.07175 0.00005 0.00026 -0.00011 0.00015 2.07189 R10 2.07123 0.00005 0.00005 0.00007 0.00012 2.07135 R11 3.01819 -0.00030 0.00065 -0.00096 -0.00032 3.01788 R12 2.07304 0.00005 -0.00002 0.00007 0.00005 2.07309 R13 2.06951 0.00000 -0.00015 -0.00001 -0.00016 2.06935 R14 2.84949 -0.00008 -0.00226 0.00071 -0.00159 2.84790 R15 2.99483 0.00001 0.00019 -0.00050 -0.00032 2.99450 R16 2.93802 0.00018 0.00165 -0.00032 0.00133 2.93935 R17 2.78824 -0.00001 -0.00010 0.00058 0.00048 2.78872 R18 4.43713 0.00029 0.00886 0.00135 0.01019 4.44732 R19 2.83848 0.00001 0.00070 -0.00011 0.00060 2.83908 R20 2.05976 0.00002 0.00029 -0.00021 0.00008 2.05984 R21 3.88191 0.00022 -0.00056 0.00008 -0.00045 3.88146 R22 2.89574 -0.00002 0.00035 -0.00032 0.00004 2.89578 R23 2.08350 -0.00003 0.00029 -0.00046 -0.00017 2.08333 R24 2.07007 0.00009 -0.00015 0.00032 0.00016 2.07023 R25 2.92162 -0.00006 -0.00051 0.00012 -0.00040 2.92123 R26 2.91265 -0.00003 -0.00037 0.00019 -0.00019 2.91247 R27 2.07672 0.00004 0.00025 -0.00007 0.00018 2.07691 R28 2.91877 0.00004 -0.00002 0.00001 -0.00001 2.91876 R29 2.07971 0.00006 0.00002 0.00016 0.00019 2.07990 R30 2.07251 0.00002 0.00007 -0.00004 0.00003 2.07254 R31 2.07407 0.00002 -0.00005 0.00008 0.00003 2.07409 R32 2.90367 0.00001 -0.00004 0.00001 -0.00003 2.90364 R33 2.07026 0.00004 0.00014 -0.00009 0.00006 2.07032 R34 2.07725 0.00003 0.00016 -0.00008 0.00008 2.07733 R35 2.89694 0.00002 -0.00014 0.00017 0.00004 2.89699 R36 2.89711 -0.00002 -0.00017 0.00010 -0.00007 2.89704 R37 2.07704 0.00003 0.00023 -0.00015 0.00008 2.07712 R38 2.07003 0.00005 0.00007 0.00002 0.00009 2.07011 R39 2.07911 0.00003 0.00010 -0.00003 0.00007 2.07918 R40 2.07331 0.00004 0.00010 -0.00002 0.00009 2.07340 R41 2.06310 0.00008 0.00016 -0.00001 0.00015 2.06325 R42 2.06558 0.00003 -0.00005 0.00006 0.00001 2.06559 R43 2.06186 -0.00001 0.00031 -0.00029 0.00002 2.06188 A1 1.92509 0.00008 0.00145 -0.00021 0.00119 1.92628 A2 1.87741 -0.00002 -0.00056 -0.00022 -0.00078 1.87663 A3 1.94091 0.00002 0.00056 0.00013 0.00071 1.94162 A4 1.91532 -0.00006 -0.00131 0.00013 -0.00118 1.91414 A5 1.92770 -0.00002 0.00040 0.00004 0.00049 1.92819 A6 1.87600 0.00000 -0.00068 0.00014 -0.00054 1.87546 A7 1.91360 -0.00008 -0.00025 0.00012 -0.00015 1.91345 A8 1.91902 0.00002 -0.00029 0.00027 -0.00000 1.91902 A9 1.87616 0.00006 -0.00083 0.00069 -0.00014 1.87602 A10 1.92660 0.00003 0.00121 -0.00086 0.00035 1.92695 A11 1.96059 -0.00002 0.00005 -0.00024 -0.00018 1.96041 A12 1.86666 -0.00001 0.00007 0.00006 0.00012 1.86679 A13 1.91314 0.00005 0.00064 -0.00015 0.00046 1.91360 A14 1.92772 -0.00002 -0.00034 0.00016 -0.00017 1.92755 A15 1.92058 -0.00002 0.00019 -0.00021 -0.00000 1.92058 A16 1.94540 -0.00003 -0.00054 0.00036 -0.00016 1.94524 A17 1.89772 0.00000 0.00046 -0.00039 0.00007 1.89779 A18 1.85839 0.00001 -0.00044 0.00024 -0.00021 1.85818 A19 2.02626 -0.00006 -0.00101 0.00031 -0.00074 2.02552 A20 1.89486 0.00002 0.00066 -0.00043 0.00024 1.89509 A21 1.95190 -0.00006 -0.00017 -0.00016 -0.00032 1.95158 A22 1.88595 0.00002 -0.00028 0.00012 -0.00015 1.88580 A23 1.83814 0.00009 0.00057 0.00015 0.00073 1.83887 A24 1.85873 -0.00000 0.00031 0.00001 0.00032 1.85905 A25 1.81904 0.00008 0.00129 0.00028 0.00154 1.82058 A26 1.85187 0.00002 -0.00006 0.00105 0.00102 1.85289 A27 1.90006 -0.00004 -0.00069 -0.00004 -0.00073 1.89933 A28 2.00155 -0.00001 0.00003 -0.00033 -0.00031 2.00124 A29 1.90643 -0.00010 -0.00041 -0.00057 -0.00096 1.90547 A30 1.97512 0.00005 -0.00009 -0.00026 -0.00036 1.97475 A31 2.08932 -0.00004 0.00007 0.00002 -0.00002 2.08930 A32 2.06034 -0.00002 0.00149 -0.00075 0.00077 2.06111 A33 1.78373 0.00004 -0.00163 0.00038 -0.00118 1.78255 A34 2.12019 0.00006 -0.00070 0.00076 0.00006 2.12025 A35 1.99684 -0.00005 0.00014 -0.00029 -0.00013 1.99670 A36 2.10402 -0.00006 0.00057 -0.00079 -0.00019 2.10383 A37 2.01270 -0.00006 0.00007 -0.00090 -0.00080 2.01191 A38 2.03295 0.00012 -0.00229 0.00159 -0.00064 2.03231 A39 1.93627 -0.00012 0.00009 -0.00117 -0.00109 1.93518 A40 1.82398 0.00004 -0.00043 0.00055 0.00010 1.82408 A41 1.97268 -0.00001 0.00004 -0.00014 -0.00007 1.97261 A42 1.84801 0.00005 0.00021 0.00063 0.00082 1.84883 A43 1.90781 -0.00004 -0.00210 0.00091 -0.00118 1.90663 A44 1.91982 -0.00001 -0.00003 0.00018 0.00015 1.91996 A45 1.95596 0.00002 0.00117 -0.00098 0.00016 1.95612 A46 1.85268 -0.00001 0.00071 -0.00053 0.00019 1.85287 A47 1.91812 0.00003 -0.00143 0.00077 -0.00065 1.91747 A48 1.92554 -0.00005 0.00071 -0.00105 -0.00035 1.92519 A49 1.89138 0.00000 0.00001 0.00010 0.00011 1.89149 A50 1.93741 0.00003 0.00045 -0.00017 0.00027 1.93768 A51 1.90869 -0.00001 -0.00036 0.00055 0.00019 1.90888 A52 1.88171 0.00000 0.00064 -0.00019 0.00045 1.88216 A53 2.01752 -0.00002 0.00008 -0.00030 -0.00024 2.01728 A54 1.97794 0.00007 -0.00101 0.00068 -0.00031 1.97763 A55 1.83815 -0.00002 -0.00064 0.00038 -0.00025 1.83790 A56 1.92946 -0.00003 0.00033 -0.00011 0.00022 1.92968 A57 1.83099 0.00003 0.00055 -0.00031 0.00024 1.83123 A58 1.85318 -0.00003 0.00085 -0.00042 0.00042 1.85360 A59 1.92631 -0.00001 0.00035 -0.00003 0.00033 1.92664 A60 1.91624 0.00001 -0.00049 0.00020 -0.00028 1.91596 A61 1.94675 0.00004 0.00016 -0.00011 0.00004 1.94679 A62 1.86330 0.00001 0.00009 0.00001 0.00009 1.86339 A63 1.90946 -0.00001 0.00038 0.00015 0.00053 1.90999 A64 1.89972 -0.00004 -0.00050 -0.00022 -0.00072 1.89899 A65 1.90844 0.00003 0.00024 -0.00008 0.00017 1.90861 A66 1.91072 0.00002 -0.00006 0.00039 0.00033 1.91105 A67 1.94340 -0.00005 -0.00057 -0.00012 -0.00070 1.94271 A68 1.85885 -0.00001 -0.00020 0.00016 -0.00004 1.85881 A69 1.92791 -0.00000 0.00031 -0.00019 0.00011 1.92803 A70 1.91255 0.00002 0.00029 -0.00013 0.00016 1.91272 A71 1.93509 -0.00000 0.00001 -0.00005 -0.00005 1.93505 A72 1.91224 -0.00001 -0.00007 -0.00004 -0.00011 1.91214 A73 1.92793 0.00001 0.00032 -0.00009 0.00024 1.92817 A74 1.91127 0.00001 -0.00012 0.00031 0.00020 1.91147 A75 1.91652 -0.00001 0.00006 -0.00021 -0.00015 1.91637 A76 1.85923 -0.00000 -0.00022 0.00009 -0.00013 1.85910 A77 1.95694 0.00002 0.00051 0.00010 0.00061 1.95754 A78 1.90127 0.00001 -0.00008 -0.00006 -0.00014 1.90113 A79 1.90572 0.00000 -0.00071 0.00064 -0.00007 1.90565 A80 1.90795 -0.00001 0.00016 -0.00051 -0.00035 1.90760 A81 1.92975 -0.00002 0.00016 -0.00008 0.00009 1.92984 A82 1.85946 0.00000 -0.00008 -0.00010 -0.00017 1.85928 A83 1.95777 -0.00005 -0.00018 -0.00008 -0.00026 1.95751 A84 1.92976 -0.00004 -0.00008 -0.00028 -0.00037 1.92940 A85 1.91872 -0.00006 0.00035 -0.00093 -0.00058 1.91814 A86 1.88429 0.00002 -0.00039 0.00046 0.00007 1.88436 A87 1.87698 0.00006 0.00037 0.00023 0.00060 1.87758 A88 1.89437 0.00007 -0.00006 0.00067 0.00061 1.89498 D1 -0.95897 0.00001 0.00150 -0.00031 0.00122 -0.95775 D2 1.16224 0.00001 0.00265 -0.00112 0.00155 1.16379 D3 -3.09492 0.00004 0.00212 -0.00052 0.00161 -3.09331 D4 1.12948 -0.00003 0.00039 -0.00040 -0.00001 1.12948 D5 -3.03249 -0.00004 0.00154 -0.00122 0.00032 -3.03217 D6 -1.00647 -0.00000 0.00100 -0.00061 0.00039 -1.00608 D7 -3.10388 -0.00003 -0.00046 -0.00029 -0.00073 -3.10461 D8 -0.98266 -0.00004 0.00070 -0.00111 -0.00040 -0.98307 D9 1.04336 -0.00000 0.00016 -0.00050 -0.00034 1.04302 D10 0.96709 -0.00000 -0.00175 -0.00041 -0.00216 0.96493 D11 -2.00235 -0.00005 -0.00681 -0.00068 -0.00750 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2.09851 D48 -2.99700 0.00003 0.00316 0.00035 0.00353 -2.99347 D49 -2.88899 -0.00006 0.00026 -0.00063 -0.00038 -2.88936 D50 0.07439 -0.00002 0.00574 -0.00051 0.00522 0.07961 D51 1.26933 -0.00004 0.00240 -0.00093 0.00148 1.27081 D52 1.15615 -0.00005 0.00070 0.00049 0.00119 1.15735 D53 -2.16365 -0.00000 0.00619 0.00061 0.00679 -2.15687 D54 -0.96872 -0.00002 0.00285 0.00019 0.00305 -0.96567 D55 -2.47784 -0.00007 -0.00742 -0.00009 -0.00750 -2.48534 D56 1.55243 -0.00007 -0.00701 -0.00030 -0.00730 1.54513 D57 -0.46590 -0.00006 -0.00713 -0.00038 -0.00749 -0.47339 D58 -0.48006 0.00003 -0.00587 0.00075 -0.00513 -0.48519 D59 -2.73298 0.00003 -0.00546 0.00053 -0.00493 -2.73791 D60 1.53188 0.00004 -0.00557 0.00046 -0.00512 1.52675 D61 1.72291 -0.00007 -0.00649 -0.00058 -0.00706 1.71585 D62 -0.53000 -0.00007 -0.00608 -0.00079 -0.00686 -0.53687 D63 -2.54833 -0.00006 -0.00619 -0.00087 -0.00706 -2.55539 D64 1.12626 0.00002 0.00596 -0.00008 0.00586 1.13212 D65 -3.05258 -0.00001 0.00528 0.00025 0.00551 -3.04707 D66 -0.96127 0.00002 0.00538 0.00031 0.00567 -0.95560 D67 -0.84972 -0.00001 0.00500 -0.00009 0.00492 -0.84480 D68 1.25462 -0.00003 0.00433 0.00024 0.00457 1.25920 D69 -2.93725 -0.00001 0.00443 0.00030 0.00473 -2.93252 D70 -3.10243 0.00005 0.00537 0.00104 0.00643 -3.09601 D71 -0.99809 0.00002 0.00469 0.00137 0.00608 -0.99201 D72 1.09323 0.00005 0.00479 0.00143 0.00624 1.09946 D73 2.83429 0.00006 0.00207 0.00044 0.00250 2.83679 D74 0.24365 0.00001 0.00561 0.00012 0.00576 0.24940 D75 -0.13194 0.00001 -0.00317 0.00025 -0.00293 -0.13488 D76 -2.72259 -0.00003 0.00038 -0.00007 0.00033 -2.72226 D77 0.58203 -0.00001 0.00015 -0.00004 0.00014 0.58217 D78 -1.52078 -0.00003 0.00004 -0.00060 -0.00054 -1.52132 D79 2.77338 -0.00002 0.00008 -0.00073 -0.00062 2.77276 D80 -3.11659 -0.00002 -0.00274 -0.00048 -0.00321 -3.11979 D81 1.06379 -0.00004 -0.00285 -0.00103 -0.00388 1.05990 D82 -0.92524 -0.00003 -0.00281 -0.00116 -0.00397 -0.92920 D83 -1.03341 0.00002 -0.00487 0.00048 -0.00439 -1.03780 D84 -3.13623 0.00000 -0.00498 -0.00007 -0.00506 -3.14129 D85 1.15793 0.00001 -0.00495 -0.00020 -0.00515 1.15279 D86 -0.94954 -0.00002 0.00074 -0.00052 0.00023 -0.94931 D87 -3.09152 -0.00004 0.00066 -0.00012 0.00056 -3.09096 D88 1.13527 -0.00002 -0.00053 0.00066 0.00014 1.13541 D89 1.11182 0.00003 0.00100 0.00030 0.00131 1.11313 D90 -1.03016 0.00001 0.00092 0.00071 0.00164 -1.02852 D91 -3.08655 0.00004 -0.00027 0.00149 0.00122 -3.08533 D92 -3.11473 0.00002 0.00259 -0.00086 0.00174 -3.11299 D93 1.02648 0.00000 0.00252 -0.00045 0.00207 1.02855 D94 -1.02992 0.00003 0.00133 0.00032 0.00165 -1.02826 D95 0.91662 0.00000 0.00249 0.00003 0.00254 0.91916 D96 -3.09017 0.00005 0.00145 0.00063 0.00209 -3.08808 D97 -1.09939 0.00002 0.00287 -0.00007 0.00281 -1.09658 D98 3.05157 -0.00003 0.00272 -0.00089 0.00184 3.05341 D99 -0.95522 0.00002 0.00167 -0.00029 0.00139 -0.95383 D100 1.03556 -0.00001 0.00310 -0.00099 0.00211 1.03767 D101 -1.15758 -0.00001 0.00356 -0.00088 0.00268 -1.15490 D102 1.11881 0.00004 0.00252 -0.00029 0.00224 1.12105 D103 3.10959 0.00000 0.00394 -0.00099 0.00296 3.11255 D104 3.09379 0.00003 -0.00258 0.00012 -0.00246 3.09133 D105 0.97966 0.00003 -0.00306 0.00074 -0.00231 0.97734 D106 -1.04457 0.00002 -0.00253 0.00054 -0.00199 -1.04656 D107 0.96315 0.00000 -0.00157 -0.00001 -0.00159 0.96156 D108 -1.15098 0.00000 -0.00204 0.00061 -0.00144 -1.15242 D109 3.10798 -0.00001 -0.00151 0.00041 -0.00111 3.10686 D110 -1.12705 -0.00000 -0.00180 -0.00046 -0.00226 -1.12931 D111 3.04200 -0.00000 -0.00227 0.00016 -0.00211 3.03989 D112 1.01777 -0.00001 -0.00174 -0.00005 -0.00179 1.01598 D113 -0.88888 0.00001 0.00005 0.00079 0.00082 -0.88806 D114 1.16049 0.00003 0.00007 0.00090 0.00096 1.16145 D115 -3.01540 0.00001 -0.00078 0.00069 -0.00011 -3.01551 D116 3.09721 0.00001 0.00052 0.00071 0.00123 3.09844 D117 -1.13661 0.00003 0.00054 0.00083 0.00137 -1.13524 D118 0.97069 0.00001 -0.00032 0.00061 0.00030 0.97099 D119 1.12052 0.00001 -0.00073 0.00134 0.00062 1.12114 D120 -3.11330 0.00002 -0.00071 0.00146 0.00076 -3.11254 D121 -1.00600 0.00001 -0.00156 0.00125 -0.00032 -1.00632 D122 -3.11581 -0.00000 -0.00090 -0.00007 -0.00097 -3.11678 D123 1.13705 -0.00002 -0.00076 -0.00044 -0.00120 1.13585 D124 -0.98048 -0.00002 -0.00072 -0.00045 -0.00117 -0.98165 D125 1.03114 -0.00000 -0.00171 -0.00007 -0.00178 1.02936 D126 -0.99918 -0.00002 -0.00158 -0.00043 -0.00201 -1.00119 D127 -3.11671 -0.00002 -0.00153 -0.00045 -0.00198 -3.11870 D128 -0.99888 0.00001 -0.00174 -0.00004 -0.00178 -1.00066 D129 -3.02920 -0.00001 -0.00161 -0.00040 -0.00201 -3.03121 D130 1.13645 -0.00001 -0.00156 -0.00042 -0.00198 1.13447 D131 0.96636 -0.00001 0.00065 0.00006 0.00072 0.96708 D132 -1.14519 -0.00001 0.00084 -0.00027 0.00057 -1.14462 D133 3.09504 -0.00001 0.00096 -0.00031 0.00065 3.09570 D134 3.09042 -0.00000 0.00079 -0.00026 0.00053 3.09095 D135 0.97886 -0.00001 0.00098 -0.00059 0.00039 0.97925 D136 -1.06409 -0.00000 0.00109 -0.00062 0.00047 -1.06362 D137 -1.15010 -0.00001 0.00091 -0.00026 0.00065 -1.14945 D138 3.02153 -0.00001 0.00109 -0.00059 0.00050 3.02203 D139 0.97858 -0.00001 0.00121 -0.00063 0.00058 0.97917 D140 -0.96378 -0.00000 0.00027 0.00010 0.00038 -0.96341 D141 1.14649 0.00001 0.00061 -0.00026 0.00035 1.14685 D142 -3.09497 -0.00001 0.00071 -0.00073 -0.00002 -3.09499 D143 1.14835 -0.00001 0.00012 0.00023 0.00035 1.14869 D144 -3.02456 0.00001 0.00046 -0.00014 0.00032 -3.02424 D145 -0.98284 -0.00001 0.00055 -0.00061 -0.00005 -0.98289 D146 -3.09912 -0.00001 -0.00018 0.00040 0.00022 -3.09890 D147 -0.98884 0.00000 0.00016 0.00003 0.00019 -0.98865 D148 1.05288 -0.00001 0.00026 -0.00044 -0.00018 1.05270 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.019141 0.001800 NO RMS Displacement 0.004463 0.001200 NO Predicted change in Energy=-4.260642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186291 -0.134367 -0.146677 2 6 0 -0.070873 -0.006693 1.382649 3 6 0 1.257411 0.178590 2.112513 4 6 0 1.979352 1.404865 1.560615 5 6 0 2.291859 1.389093 -0.005422 6 6 0 0.971270 1.046081 -0.645394 7 6 0 0.319873 1.958499 -1.605052 8 6 0 0.870034 3.336191 -1.842584 9 6 0 2.396640 3.400187 -1.726071 10 6 0 2.843414 2.831762 -0.359715 11 6 0 4.373711 2.958854 -0.193468 12 1 0 4.682258 2.595233 0.794164 13 1 0 4.881418 2.329274 -0.935430 14 6 0 4.842033 4.411258 -0.372766 15 1 0 5.932131 4.456197 -0.273087 16 1 0 4.428784 5.032290 0.434670 17 6 0 4.404143 4.974299 -1.729742 18 6 0 2.886655 4.849976 -1.908636 19 1 0 2.379986 5.493152 -1.173674 20 1 0 2.584480 5.210599 -2.899838 21 1 0 4.914876 4.429499 -2.536281 22 1 0 4.704174 6.023636 -1.824085 23 1 0 2.396348 3.505212 0.387273 24 1 0 2.831402 2.793699 -2.532959 25 1 0 0.406108 3.982939 -1.079767 26 1 0 0.515219 3.704551 -2.811387 27 1 0 -0.760468 1.845051 -1.695238 28 35 0 1.092686 0.618645 -2.956486 29 6 0 3.313364 0.254198 -0.301936 30 1 0 2.900967 -0.735378 -0.095188 31 1 0 3.620681 0.279019 -1.350615 32 1 0 4.199098 0.379158 0.322850 33 1 0 1.374214 2.293823 1.777507 34 1 0 2.947476 1.560808 2.048016 35 1 0 1.873292 -0.723936 2.021811 36 1 0 1.079789 0.327142 3.183887 37 1 0 -0.737846 0.841892 1.580635 38 1 0 -0.599229 -0.909702 1.703808 39 1 0 0.758861 -1.052631 -0.308957 40 1 0 -0.752343 -0.230940 -0.699725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556044 0.000000 3 C 2.519758 1.526882 0.000000 4 C 2.915330 2.495514 1.526283 0.000000 5 C 2.602748 3.075299 2.649726 1.596991 0.000000 6 C 1.502787 2.511445 2.905248 2.451822 1.507042 7 C 2.554367 3.597364 4.226978 3.616881 2.602262 8 C 3.922802 4.739442 5.075755 4.067231 3.031161 9 C 4.457937 5.230640 5.139188 3.867524 2.648794 10 C 3.987933 4.425577 3.958110 2.543679 1.584623 11 C 5.206217 5.570722 4.770612 3.350320 2.614119 12 H 5.343184 5.450559 4.394062 3.051249 2.794302 13 H 5.360585 5.946042 5.200848 3.937862 2.907692 14 C 6.510742 6.836404 6.077960 4.579443 3.971374 15 H 7.355538 7.661261 6.770673 5.319545 4.767637 16 H 6.710519 6.821799 6.035824 4.519478 4.246530 17 C 6.811376 7.383971 6.903887 5.426501 4.504301 18 C 5.936341 6.570142 6.375415 4.972694 3.994210 19 H 6.126663 6.541391 6.348524 4.934666 4.268006 20 H 6.473011 7.253326 7.225364 5.894525 4.802830 21 H 6.992753 7.739219 7.284131 5.877948 4.746529 22 H 7.819589 8.333612 7.844841 6.341442 5.532250 23 H 4.291386 4.405841 3.916637 2.441736 2.154782 24 H 4.611348 5.621156 5.558476 4.405927 2.941508 25 H 4.227433 4.712554 5.038693 4.011630 3.382057 26 H 4.684674 5.630878 6.101479 5.152344 4.048609 27 H 2.685608 3.657579 4.620378 4.277962 3.518533 28 Br 3.046901 4.535749 5.090730 4.669959 3.277252 29 C 3.154945 3.789321 3.172101 2.563731 1.555436 30 H 2.780887 3.398062 2.900096 2.858619 2.211888 31 H 3.662702 4.602167 4.193851 3.526577 2.192619 32 H 4.072688 4.416413 3.449151 2.740695 2.182955 33 H 3.318095 2.745281 2.144780 1.097033 2.199874 34 H 3.913367 3.465575 2.184263 1.095054 2.162390 35 H 2.809966 2.168581 1.096399 2.180768 2.958001 36 H 3.479078 2.163313 1.096111 2.146093 3.573310 37 H 2.188771 1.097337 2.168851 2.774978 3.463252 38 H 2.154642 1.094408 2.190555 3.467969 4.069928 39 H 1.094248 2.154989 2.761879 3.320269 2.899005 40 H 1.093719 2.202492 3.480733 3.904760 3.517631 6 7 8 9 10 6 C 0.000000 7 C 1.475727 0.000000 8 C 2.586139 1.502376 0.000000 9 C 2.956578 2.531022 1.532382 0.000000 10 C 2.602919 2.946474 2.519439 1.545847 0.000000 11 C 3.929318 4.407594 3.890722 2.540169 1.544539 12 H 4.271256 5.019171 4.694093 3.496225 2.183743 13 H 4.125525 4.625317 4.234148 2.818881 2.176557 14 C 5.136297 5.290037 4.369544 2.972145 2.547441 15 H 6.031389 6.285704 5.416878 3.965605 3.490913 16 H 5.386168 5.521939 4.552729 3.385583 2.826088 17 C 5.328351 5.078569 3.896929 2.551061 2.983842 18 C 4.442307 3.878295 2.522433 1.541211 2.544448 19 H 4.694678 4.113870 2.716593 2.164699 2.821399 20 H 5.002816 4.169060 2.751457 2.165780 3.489719 21 H 5.529466 5.299725 4.247032 2.838562 3.403110 22 H 6.332451 5.982926 4.682236 3.495254 3.974276 23 H 3.024000 3.267021 2.707483 2.115952 1.100634 24 H 3.174455 2.804702 2.148925 1.099051 2.173610 25 H 3.022122 2.093255 1.102452 2.172447 2.790007 26 H 3.459332 2.131221 1.095520 2.193238 3.491840 27 H 2.177026 1.090019 2.214441 3.519479 3.968020 28 Br 2.353421 2.053978 2.945404 3.309259 3.834860 29 C 2.496086 3.682899 4.223995 3.572925 2.620692 30 H 2.683292 4.024763 4.873988 4.474039 3.577398 31 H 2.846945 3.712240 4.141786 3.373564 2.846493 32 H 3.435281 4.610804 4.951345 4.071063 2.884275 33 H 2.754937 3.558902 3.800761 3.813719 2.648706 34 H 3.380058 4.517451 4.754421 4.234439 2.724578 35 H 3.325747 4.771028 5.694270 5.597224 4.388143 36 H 3.897697 5.115929 5.862063 5.940150 4.684080 37 H 2.813890 3.537539 4.530478 5.225340 4.533207 38 H 3.436613 4.474359 5.723918 6.270124 5.487119 39 H 2.136095 3.307489 4.650390 4.951578 4.408678 40 H 2.145828 2.600560 4.081992 4.914729 4.735527 11 12 13 14 15 11 C 0.000000 12 H 1.096740 0.000000 13 H 1.097563 1.761219 0.000000 14 C 1.536538 2.164532 2.157034 0.000000 15 H 2.162649 2.482820 2.463026 1.095568 0.000000 16 H 2.167194 2.476436 3.064041 1.099277 1.758652 17 C 2.534380 3.479570 2.802655 1.533019 2.173711 18 C 2.954570 3.951353 3.358593 2.524852 3.479226 19 H 3.370224 4.191751 4.040302 2.805998 3.808421 20 H 3.949195 4.988634 4.175746 3.481607 4.321541 21 H 2.818587 3.809266 2.640983 2.164818 2.481445 22 H 3.487263 4.313891 3.803870 2.173728 2.523953 23 H 2.132072 2.493794 3.050892 2.716607 3.720513 24 H 2.806993 3.812454 2.640143 3.365348 4.181560 25 H 4.192392 4.870606 4.773241 4.512288 5.604609 26 H 4.722026 5.620926 4.947150 5.016735 6.029169 27 H 5.464034 6.031846 5.713375 6.302569 7.323352 28 Br 4.886305 5.555115 4.622273 5.925970 6.734068 29 C 2.907106 2.925021 2.676947 4.429785 4.951320 30 H 3.978189 3.880324 3.744367 5.507509 6.014321 31 H 3.014558 3.330446 2.442413 4.418516 4.894148 32 H 2.636647 2.316586 2.419046 4.141869 4.469989 33 H 3.650204 3.464241 4.434158 4.597061 5.445678 34 H 3.002154 2.377319 3.637529 4.192207 4.762244 35 H 4.972173 4.518218 5.207321 6.396690 6.969543 36 H 5.402069 4.881884 5.952284 6.594260 7.248793 37 H 5.810076 5.750676 6.333957 6.905882 7.809487 38 H 6.579933 6.403603 6.891592 7.888733 8.680994 39 H 5.401157 5.469628 5.368913 6.821323 7.557196 40 H 6.058673 6.305065 6.192698 7.276946 8.175174 16 17 18 19 20 16 H 0.000000 17 C 2.165329 0.000000 18 C 2.811136 1.533046 0.000000 19 H 2.645134 2.162321 1.100254 0.000000 20 H 3.814734 2.176267 1.097196 1.761050 0.000000 21 H 3.070211 1.099164 2.164352 3.068179 2.484560 22 H 2.482052 1.095457 2.165180 2.471092 2.512246 23 H 2.542639 3.266681 2.705548 2.527593 3.707942 24 H 4.045953 2.806009 2.149675 3.055892 2.457025 25 H 4.424543 4.170077 2.755338 2.487118 3.092751 26 H 5.255071 4.231542 2.784002 3.059175 2.560828 27 H 6.451616 6.038758 4.730393 4.841810 4.895575 28 Br 6.489203 5.607349 4.713860 5.347558 4.828529 29 C 4.961544 5.050523 4.887202 5.392380 5.643250 30 H 5.990073 6.126314 5.872392 6.342645 6.581859 31 H 5.141387 4.775270 4.663028 5.362631 5.272028 32 H 4.660140 5.036914 5.166261 5.630425 6.027896 33 H 4.316574 5.354084 4.733819 4.467298 5.643570 34 H 4.104674 5.295777 5.145622 5.115140 6.159058 35 H 6.494898 7.276623 6.895203 7.008570 7.742553 36 H 6.396279 7.535990 7.046601 6.882333 7.945058 37 H 6.750314 7.380747 6.432477 6.240298 7.085061 38 H 7.886628 8.452483 7.640356 7.625757 8.293832 39 H 7.144759 7.185444 6.475126 6.798754 7.019516 40 H 7.472117 7.398973 6.365491 6.542274 6.751683 21 22 23 24 25 21 H 0.000000 22 H 1.758661 0.000000 23 H 3.967929 4.069229 0.000000 24 H 2.648908 3.800298 3.036985 0.000000 25 H 4.759184 4.815789 2.518230 3.067264 0.000000 26 H 4.467462 4.888790 3.716155 2.504372 1.757246 27 H 6.292556 6.880370 4.130191 3.808313 2.512025 28 Br 5.413715 6.598416 4.605706 2.816624 3.913047 29 C 4.999028 6.126802 3.447466 3.414501 4.791729 30 H 6.057287 7.205894 4.297676 4.289750 5.427360 31 H 4.506354 5.865045 3.863621 2.888688 4.911808 32 H 5.009215 6.060079 3.609193 3.981991 5.416765 33 H 5.975464 6.162110 2.108310 4.577487 3.457507 34 H 5.754636 6.164088 2.615821 4.745401 4.701946 35 H 7.522323 8.266471 4.564099 5.834181 5.824696 36 H 8.016081 8.406306 4.433340 6.467950 5.656627 37 H 7.859592 8.249738 4.282588 5.785390 4.272300 38 H 8.768739 9.415057 5.495290 6.590494 5.718123 39 H 7.230988 8.242249 4.892855 4.902639 5.106422 40 H 7.563730 8.376006 5.005462 5.035119 4.386709 26 27 28 29 30 26 H 0.000000 27 H 2.516130 0.000000 28 Br 3.142824 2.555191 0.000000 29 C 5.102147 4.590012 3.480067 0.000000 30 H 5.725601 4.756562 3.645584 1.091823 0.000000 31 H 4.848920 4.665371 3.014121 1.093063 1.767226 32 H 5.869638 5.551470 4.523405 1.091099 1.761275 33 H 4.877087 4.101003 5.029530 3.499208 3.874794 34 H 5.841688 5.276514 5.419683 2.713555 3.141331 35 H 6.694451 5.229995 5.214913 2.903508 2.353282 36 H 6.904270 5.431063 6.147302 4.140669 3.898458 37 H 5.390255 3.426103 4.897566 4.505748 4.305477 38 H 6.551360 4.378148 5.188137 4.548193 3.939309 39 H 5.380735 3.553406 3.148653 2.869380 2.175998 40 H 4.642621 2.302358 3.036265 4.113827 3.737191 31 32 33 34 35 31 H 0.000000 32 H 1.773437 0.000000 33 H 4.346400 3.709709 0.000000 34 H 3.694169 2.437017 1.756599 0.000000 35 H 3.928428 3.084260 3.068491 2.524800 0.000000 36 H 5.198091 4.233004 2.435657 2.510058 1.756369 37 H 5.282595 5.115619 2.570537 3.783766 3.076442 38 H 5.343239 5.156757 3.763308 4.336014 2.499799 39 H 3.323907 3.779475 3.991334 4.144324 2.604319 40 H 4.450512 5.092607 4.127148 4.944604 3.813628 36 37 38 39 40 36 H 0.000000 37 H 2.477737 0.000000 38 H 2.557248 1.761383 0.000000 39 H 3.769181 3.065927 2.432295 0.000000 40 H 4.330196 2.520162 2.502225 1.763976 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 2.723622 0.410708 0.279294 2 6 0 2.984414 1.809583 0.908905 3 6 0 2.119913 2.856087 0.209735 4 6 0 0.649739 2.459366 0.313365 5 6 0 0.263071 1.034645 -0.295763 6 6 0 1.257331 0.084031 0.319828 7 6 0 0.821847 -1.054983 1.150954 8 6 0 -0.618908 -1.201448 1.550840 9 6 0 -1.592047 -0.687512 0.484507 10 6 0 -1.244472 0.773098 0.116471 11 6 0 -2.262370 1.333003 -0.901366 12 1 0 -2.039019 2.382771 -1.127065 13 1 0 -2.183074 0.782015 -1.847287 14 6 0 -3.703194 1.217486 -0.380183 15 1 0 -4.395315 1.600378 -1.138227 16 1 0 -3.825287 1.856966 0.505575 17 6 0 -4.050808 -0.231488 -0.019923 18 6 0 -3.044610 -0.800305 0.987173 19 1 0 -3.136039 -0.256410 1.939211 20 1 0 -3.270019 -1.851684 1.205422 21 1 0 -4.047810 -0.847779 -0.930053 22 1 0 -5.063565 -0.291207 0.393336 23 1 0 -1.394502 1.342979 1.046053 24 1 0 -1.494420 -1.321433 -0.407976 25 1 0 -0.735720 -0.619559 2.479905 26 1 0 -0.815005 -2.245565 1.818289 27 1 0 1.562483 -1.422987 1.861005 28 35 0 1.209851 -2.089942 -0.580269 29 6 0 0.478077 1.072176 -1.835810 30 1 0 1.528312 1.207614 -2.101779 31 1 0 0.131346 0.142487 -2.294332 32 1 0 -0.081256 1.902949 -2.268776 33 1 0 0.359382 2.466860 1.371249 34 1 0 -0.002486 3.178232 -0.193565 35 1 0 2.430874 2.973604 -0.835053 36 1 0 2.255099 3.834019 0.686006 37 1 0 2.760973 1.784338 1.982956 38 1 0 4.053761 2.020483 0.810180 39 1 0 3.064000 0.448532 -0.759981 40 1 0 3.302887 -0.366303 0.786173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5327232 0.3698821 0.2645237 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 1643.7501567762 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= 7.23D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556292/Gau-18864.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000036 0.000144 -0.000521 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) = -3157.51052495 A.U. after 8 cycles NFock= 8 Conv=0.97D-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 -0.000093858 0.000059309 0.000074676 2 6 -0.000037727 -0.000045319 -0.000147780 3 6 0.000023220 -0.000048240 0.000053493 4 6 0.000132033 0.000011097 -0.000386828 5 6 -0.000008573 0.000225907 0.000438139 6 6 -0.000044717 0.000097595 0.000085042 7 6 -0.000208399 0.000130949 0.000054131 8 6 0.000064566 -0.000089831 0.000075660 9 6 -0.000016943 -0.000100680 0.000065410 10 6 0.000009547 -0.000169018 -0.000057359 11 6 -0.000017406 0.000049729 0.000008370 12 1 0.000006805 -0.000007040 0.000006567 13 1 0.000016857 0.000004629 -0.000013893 14 6 0.000004737 -0.000018904 0.000056744 15 1 0.000014326 0.000000632 -0.000011429 16 1 -0.000001736 0.000010134 -0.000003592 17 6 0.000000810 -0.000007480 -0.000052216 18 6 -0.000031567 -0.000003482 -0.000000196 19 1 0.000006835 0.000014169 0.000016297 20 1 0.000010228 0.000015864 -0.000009018 21 1 0.000013471 -0.000000744 0.000005236 22 1 -0.000002281 0.000021060 0.000005478 23 1 -0.000005867 0.000035729 0.000019963 24 1 0.000001418 0.000028726 0.000002272 25 1 0.000006372 0.000031886 -0.000054873 26 1 0.000016457 0.000031385 -0.000040241 27 1 -0.000001782 -0.000084097 0.000055432 28 35 0.000094687 -0.000126181 -0.000260498 29 6 0.000095287 -0.000126948 -0.000103571 30 1 0.000008744 0.000006438 -0.000001178 31 1 -0.000029388 0.000003835 -0.000009482 32 1 -0.000014907 0.000027476 0.000022960 33 1 -0.000025444 0.000017399 0.000031828 34 1 -0.000005737 -0.000010088 0.000049455 35 1 0.000004881 -0.000004875 -0.000006361 36 1 -0.000014937 0.000019096 0.000009955 37 1 0.000007289 0.000024645 0.000026110 38 1 0.000004967 -0.000004843 0.000025753 39 1 0.000014841 -0.000012324 -0.000016300 40 1 0.000002892 -0.000007593 -0.000014154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438139 RMS 0.000080531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269881 RMS 0.000032067 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= -6.32D-06 DEPred=-4.26D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 2.7620D+00 1.1326D-01 Trust test= 1.48D+00 RLast= 3.78D-02 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00279 0.00473 0.00486 0.00556 Eigenvalues --- 0.00594 0.00598 0.00861 0.00992 0.01575 Eigenvalues --- 0.01735 0.01934 0.02406 0.02622 0.03053 Eigenvalues --- 0.03181 0.03560 0.03626 0.03683 0.03774 Eigenvalues --- 0.04132 0.04242 0.04334 0.04494 0.04673 Eigenvalues --- 0.04734 0.04762 0.04804 0.04872 0.04911 Eigenvalues --- 0.05143 0.05360 0.05374 0.05423 0.05573 Eigenvalues --- 0.05609 0.05788 0.05844 0.06063 0.06513 Eigenvalues --- 0.06893 0.07832 0.07856 0.07885 0.07978 Eigenvalues --- 0.08050 0.08117 0.08186 0.08238 0.08328 Eigenvalues --- 0.08401 0.08645 0.08840 0.09553 0.10068 Eigenvalues --- 0.11136 0.11449 0.11937 0.12048 0.12878 Eigenvalues --- 0.13394 0.14177 0.15156 0.15441 0.15961 Eigenvalues --- 0.16120 0.16212 0.16344 0.17987 0.18437 Eigenvalues --- 0.18910 0.19863 0.20321 0.23500 0.24770 Eigenvalues --- 0.26478 0.26655 0.27191 0.27664 0.27911 Eigenvalues --- 0.28049 0.28491 0.28718 0.28747 0.28955 Eigenvalues --- 0.29070 0.29818 0.29952 0.31361 0.31569 Eigenvalues --- 0.31881 0.31885 0.31903 0.31911 0.31938 Eigenvalues --- 0.31960 0.31964 0.31978 0.32004 0.32026 Eigenvalues --- 0.32056 0.32076 0.32096 0.32104 0.32126 Eigenvalues --- 0.32145 0.32178 0.32203 0.32268 0.32337 Eigenvalues --- 0.32712 0.32866 0.33419 0.34904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.63783420D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20278 0.31998 -0.69116 -0.00829 0.16957 RFO-DIIS coefs: 0.03399 -0.03331 0.00643 Iteration 1 RMS(Cart)= 0.00334400 RMS(Int)= 0.00000561 Iteration 2 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94050 -0.00008 -0.00020 -0.00017 -0.00036 2.94014 R2 2.83986 0.00000 -0.00049 0.00019 -0.00030 2.83955 R3 2.06783 0.00002 0.00018 0.00005 0.00023 2.06806 R4 2.06683 0.00000 0.00017 -0.00014 0.00003 2.06686 R5 2.88539 0.00006 -0.00013 0.00019 0.00006 2.88545 R6 2.07367 0.00002 0.00003 -0.00002 0.00001 2.07368 R7 2.06813 0.00001 0.00011 -0.00010 0.00001 2.06814 R8 2.88426 0.00006 0.00014 0.00006 0.00020 2.88445 R9 2.07189 0.00001 0.00016 -0.00012 0.00005 2.07194 R10 2.07135 0.00002 0.00015 -0.00010 0.00005 2.07140 R11 3.01788 -0.00027 -0.00015 -0.00100 -0.00115 3.01672 R12 2.07309 0.00003 0.00012 -0.00002 0.00010 2.07319 R13 2.06935 0.00002 -0.00008 0.00002 -0.00006 2.06929 R14 2.84790 0.00012 -0.00019 0.00032 0.00013 2.84802 R15 2.99450 -0.00011 -0.00005 -0.00056 -0.00061 2.99389 R16 2.93935 0.00012 0.00151 -0.00051 0.00101 2.94035 R17 2.78872 -0.00005 0.00022 -0.00003 0.00019 2.78891 R18 4.44732 0.00017 0.00498 0.00017 0.00516 4.45248 R19 2.83908 0.00000 0.00035 -0.00015 0.00021 2.83929 R20 2.05984 0.00001 0.00018 -0.00017 0.00001 2.05985 R21 3.88146 0.00014 0.00024 0.00054 0.00078 3.88223 R22 2.89578 0.00002 0.00012 -0.00006 0.00006 2.89584 R23 2.08333 -0.00002 -0.00013 0.00000 -0.00012 2.08321 R24 2.07023 0.00004 0.00026 -0.00013 0.00013 2.07036 R25 2.92123 -0.00001 -0.00038 0.00018 -0.00021 2.92101 R26 2.91247 0.00003 -0.00022 0.00030 0.00008 2.91255 R27 2.07691 -0.00002 0.00015 -0.00015 0.00000 2.07691 R28 2.91876 0.00003 0.00005 0.00001 0.00006 2.91882 R29 2.07990 0.00004 0.00011 0.00008 0.00019 2.08009 R30 2.07254 0.00001 0.00006 -0.00006 0.00000 2.07254 R31 2.07409 0.00001 0.00005 -0.00000 0.00004 2.07414 R32 2.90364 0.00000 -0.00001 -0.00002 -0.00003 2.90361 R33 2.07032 0.00001 0.00010 -0.00007 0.00003 2.07035 R34 2.07733 0.00000 0.00014 -0.00013 0.00001 2.07735 R35 2.89699 0.00002 0.00001 0.00009 0.00010 2.89709 R36 2.89704 0.00001 -0.00010 0.00010 0.00000 2.89704 R37 2.07712 0.00000 0.00015 -0.00014 0.00001 2.07713 R38 2.07011 0.00002 0.00010 -0.00003 0.00006 2.07018 R39 2.07918 0.00002 0.00008 -0.00003 0.00005 2.07923 R40 2.07340 0.00001 0.00014 -0.00011 0.00003 2.07343 R41 2.06325 -0.00001 -0.00007 0.00008 0.00001 2.06326 R42 2.06559 0.00000 0.00006 -0.00013 -0.00006 2.06553 R43 2.06188 0.00000 0.00009 -0.00008 0.00001 2.06189 A1 1.92628 -0.00002 0.00111 -0.00034 0.00076 1.92704 A2 1.87663 -0.00000 -0.00049 0.00009 -0.00039 1.87623 A3 1.94162 0.00003 0.00047 0.00003 0.00050 1.94212 A4 1.91414 -0.00000 -0.00116 0.00051 -0.00066 1.91348 A5 1.92819 0.00000 0.00060 -0.00053 0.00006 1.92825 A6 1.87546 -0.00001 -0.00063 0.00030 -0.00034 1.87512 A7 1.91345 -0.00001 -0.00012 0.00004 -0.00008 1.91337 A8 1.91902 0.00001 0.00014 0.00003 0.00016 1.91918 A9 1.87602 0.00002 0.00002 0.00010 0.00012 1.87613 A10 1.92695 -0.00001 0.00021 -0.00031 -0.00010 1.92685 A11 1.96041 -0.00001 -0.00031 0.00013 -0.00018 1.96023 A12 1.86679 0.00000 0.00007 0.00002 0.00010 1.86688 A13 1.91360 0.00001 0.00031 -0.00017 0.00014 1.91374 A14 1.92755 0.00001 0.00005 -0.00004 0.00001 1.92756 A15 1.92058 -0.00002 -0.00018 0.00008 -0.00010 1.92048 A16 1.94524 -0.00001 -0.00005 0.00003 -0.00003 1.94521 A17 1.89779 -0.00000 0.00004 -0.00012 -0.00008 1.89771 A18 1.85818 0.00001 -0.00018 0.00023 0.00005 1.85824 A19 2.02552 0.00002 -0.00029 0.00027 -0.00002 2.02550 A20 1.89509 -0.00003 -0.00027 0.00005 -0.00022 1.89487 A21 1.95158 -0.00002 -0.00017 -0.00029 -0.00046 1.95112 A22 1.88580 0.00001 -0.00010 0.00018 0.00008 1.88588 A23 1.83887 0.00002 0.00069 -0.00002 0.00067 1.83954 A24 1.85905 0.00000 0.00019 -0.00021 -0.00003 1.85902 A25 1.82058 0.00000 0.00098 0.00018 0.00116 1.82175 A26 1.85289 0.00001 0.00052 0.00013 0.00066 1.85356 A27 1.89933 0.00002 -0.00013 0.00004 -0.00009 1.89923 A28 2.00124 -0.00000 -0.00046 -0.00006 -0.00053 2.00071 A29 1.90547 -0.00001 0.00000 -0.00043 -0.00043 1.90504 A30 1.97475 -0.00001 -0.00074 0.00017 -0.00057 1.97418 A31 2.08930 0.00002 0.00032 -0.00016 0.00016 2.08946 A32 2.06111 -0.00008 -0.00009 -0.00004 -0.00011 2.06100 A33 1.78255 -0.00000 -0.00053 -0.00023 -0.00076 1.78179 A34 2.12025 0.00006 0.00009 0.00025 0.00034 2.12059 A35 1.99670 -0.00002 -0.00012 -0.00010 -0.00021 1.99650 A36 2.10383 -0.00008 -0.00009 -0.00010 -0.00017 2.10366 A37 2.01191 -0.00004 -0.00041 -0.00028 -0.00067 2.01124 A38 2.03231 0.00013 -0.00011 0.00046 0.00035 2.03266 A39 1.93518 -0.00008 -0.00066 -0.00018 -0.00083 1.93435 A40 1.82408 0.00000 -0.00014 -0.00000 -0.00014 1.82393 A41 1.97261 0.00002 0.00039 -0.00002 0.00037 1.97298 A42 1.84883 0.00003 0.00063 -0.00006 0.00058 1.84940 A43 1.90663 -0.00000 -0.00139 0.00105 -0.00034 1.90628 A44 1.91996 -0.00002 0.00003 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1.90999 -0.00001 0.00025 0.00003 0.00028 1.91027 A64 1.89899 -0.00001 -0.00054 0.00009 -0.00045 1.89854 A65 1.90861 0.00001 0.00022 -0.00015 0.00007 1.90868 A66 1.91105 0.00001 0.00027 -0.00000 0.00027 1.91132 A67 1.94271 -0.00001 -0.00059 0.00020 -0.00039 1.94231 A68 1.85881 0.00000 -0.00004 0.00011 0.00006 1.85887 A69 1.92803 -0.00001 -0.00001 -0.00001 -0.00003 1.92800 A70 1.91272 -0.00000 0.00018 -0.00015 0.00004 1.91275 A71 1.93505 -0.00001 -0.00006 -0.00004 -0.00011 1.93493 A72 1.91214 -0.00000 0.00011 -0.00019 -0.00008 1.91206 A73 1.92817 0.00000 0.00004 0.00004 0.00008 1.92825 A74 1.91147 0.00001 0.00023 0.00002 0.00025 1.91172 A75 1.91637 -0.00000 -0.00022 0.00008 -0.00014 1.91624 A76 1.85910 0.00000 -0.00009 0.00009 -0.00000 1.85909 A77 1.95754 0.00001 0.00036 0.00007 0.00042 1.95796 A78 1.90113 0.00000 -0.00002 -0.00004 -0.00006 1.90107 A79 1.90565 0.00001 -0.00001 0.00007 0.00007 1.90571 A80 1.90760 -0.00001 -0.00022 -0.00011 -0.00033 1.90727 A81 1.92984 -0.00002 -0.00001 -0.00004 -0.00005 1.92979 A82 1.85928 0.00000 -0.00012 0.00005 -0.00007 1.85922 A83 1.95751 0.00002 0.00034 -0.00036 -0.00001 1.95750 A84 1.92940 -0.00002 -0.00035 0.00021 -0.00015 1.92925 A85 1.91814 -0.00005 -0.00010 -0.00058 -0.00068 1.91746 A86 1.88436 0.00000 -0.00027 0.00040 0.00013 1.88449 A87 1.87758 0.00001 0.00022 0.00011 0.00033 1.87790 A88 1.89498 0.00004 0.00017 0.00025 0.00043 1.89541 D1 -0.95775 0.00001 0.00111 -0.00057 0.00055 -0.95721 D2 1.16379 -0.00001 0.00138 -0.00090 0.00048 1.16427 D3 -3.09331 0.00001 0.00155 -0.00081 0.00075 -3.09256 D4 1.12948 -0.00001 0.00004 -0.00010 -0.00005 1.12942 D5 -3.03217 -0.00002 0.00031 -0.00044 -0.00012 -3.03229 D6 -1.00608 0.00000 0.00049 -0.00034 0.00015 -1.00594 D7 -3.10461 -0.00000 -0.00075 0.00033 -0.00042 -3.10503 D8 -0.98307 -0.00002 -0.00048 -0.00001 -0.00049 -0.98356 D9 1.04302 0.00001 -0.00031 0.00009 -0.00022 1.04280 D10 0.96493 -0.00001 -0.00259 0.00030 -0.00230 0.96263 D11 -2.00985 -0.00003 -0.00477 -0.00010 -0.00486 -2.01471 D12 -3.09241 -0.00003 -0.00299 -0.00015 -0.00314 -3.09555 D13 -1.09947 0.00000 -0.00196 0.00009 -0.00187 -1.10134 D14 2.20894 -0.00001 -0.00413 -0.00030 -0.00444 2.20451 D15 1.12638 -0.00002 -0.00236 -0.00036 -0.00271 1.12366 D16 3.11960 0.00001 -0.00082 -0.00027 -0.00109 3.11851 D17 0.14482 -0.00000 -0.00299 -0.00066 -0.00365 0.14117 D18 -0.93774 -0.00001 -0.00122 -0.00071 -0.00193 -0.93967 D19 0.99827 -0.00000 -0.00007 0.00017 0.00010 0.99837 D20 -1.15185 -0.00001 -0.00025 0.00028 0.00004 -1.15182 D21 3.08485 -0.00001 0.00005 -0.00003 0.00003 3.08488 D22 -1.11850 -0.00001 -0.00030 0.00031 0.00001 -1.11849 D23 3.01456 -0.00001 -0.00047 0.00042 -0.00005 3.01450 D24 0.96808 -0.00001 -0.00017 0.00011 -0.00006 0.96801 D25 3.08273 0.00001 -0.00033 0.00041 0.00008 3.08281 D26 0.93261 0.00001 -0.00051 0.00052 0.00001 0.93262 D27 -1.11387 0.00000 -0.00021 0.00021 0.00000 -1.11387 D28 -1.01372 -0.00001 0.00004 0.00029 0.00033 -1.01339 D29 1.11353 0.00000 -0.00050 0.00075 0.00025 1.11378 D30 -3.12354 -0.00003 -0.00053 0.00035 -0.00019 -3.12372 D31 1.12593 0.00000 0.00028 0.00014 0.00042 1.12635 D32 -3.03000 0.00001 -0.00026 0.00060 0.00034 -3.02966 D33 -0.98388 -0.00002 -0.00029 0.00020 -0.00010 -0.98398 D34 -3.11422 0.00001 0.00005 0.00037 0.00042 -3.11380 D35 -0.98697 0.00002 -0.00049 0.00083 0.00034 -0.98663 D36 1.05915 -0.00002 -0.00052 0.00042 -0.00010 1.05905 D37 0.88338 -0.00002 -0.00108 -0.00027 -0.00136 0.88202 D38 3.00372 -0.00002 -0.00088 -0.00019 -0.00107 3.00265 D39 -1.14870 -0.00001 -0.00153 0.00012 -0.00141 -1.15012 D40 -1.24879 -0.00000 -0.00046 -0.00066 -0.00111 -1.24990 D41 0.87155 -0.00000 -0.00025 -0.00057 -0.00083 0.87073 D42 3.00231 0.00001 -0.00090 -0.00027 -0.00117 3.00114 D43 3.05255 -0.00002 -0.00095 -0.00049 -0.00144 3.05111 D44 -1.11029 -0.00002 -0.00075 -0.00040 -0.00115 -1.11144 D45 1.02047 -0.00001 -0.00140 -0.00010 -0.00150 1.01897 D46 -0.87046 0.00000 0.00241 0.00001 0.00242 -0.86804 D47 2.09851 0.00000 0.00464 0.00039 0.00503 2.10354 D48 -2.99347 0.00001 0.00301 0.00058 0.00358 -2.98989 D49 -2.88936 -0.00000 0.00139 -0.00023 0.00115 -2.88822 D50 0.07961 -0.00000 0.00362 0.00014 0.00376 0.08337 D51 1.27081 0.00001 0.00199 0.00033 0.00231 1.27312 D52 1.15735 0.00002 0.00276 -0.00005 0.00271 1.16006 D53 -2.15687 0.00002 0.00499 0.00033 0.00532 -2.15154 D54 -0.96567 0.00003 0.00336 0.00052 0.00388 -0.96179 D55 -2.48534 0.00001 -0.00525 -0.00016 -0.00542 -2.49076 D56 1.54513 -0.00001 -0.00538 0.00005 -0.00533 1.53980 D57 -0.47339 0.00000 -0.00539 0.00000 -0.00539 -0.47879 D58 -0.48519 0.00002 -0.00397 0.00011 -0.00386 -0.48905 D59 -2.73791 -0.00000 -0.00409 0.00032 -0.00377 -2.74168 D60 1.52675 0.00001 -0.00410 0.00028 -0.00383 1.52292 D61 1.71585 -0.00001 -0.00501 -0.00040 -0.00541 1.71044 D62 -0.53687 -0.00003 -0.00514 -0.00019 -0.00532 -0.54219 D63 -2.55539 -0.00002 -0.00515 -0.00023 -0.00538 -2.56078 D64 1.13212 -0.00001 0.00184 -0.00042 0.00141 1.13353 D65 -3.04707 -0.00001 0.00147 -0.00001 0.00146 -3.04561 D66 -0.95560 -0.00001 0.00140 0.00007 0.00147 -0.95413 D67 -0.84480 -0.00002 0.00074 -0.00043 0.00031 -0.84449 D68 1.25920 -0.00001 0.00038 -0.00001 0.00036 1.25956 D69 -2.93252 -0.00001 0.00031 0.00006 0.00037 -2.93215 D70 -3.09601 0.00001 0.00195 -0.00012 0.00183 -3.09418 D71 -0.99201 0.00001 0.00159 0.00029 0.00188 -0.99013 D72 1.09946 0.00001 0.00151 0.00036 0.00188 1.10135 D73 2.83679 0.00003 0.00103 0.00046 0.00149 2.83827 D74 0.24940 -0.00002 0.00214 0.00016 0.00228 0.25168 D75 -0.13488 0.00002 -0.00121 0.00010 -0.00111 -0.13599 D76 -2.72226 -0.00003 -0.00009 -0.00020 -0.00031 -2.72258 D77 0.58217 -0.00003 -0.00107 -0.00054 -0.00161 0.58056 D78 -1.52132 -0.00003 -0.00176 -0.00036 -0.00212 -1.52344 D79 2.77276 -0.00003 -0.00156 -0.00040 -0.00196 2.77080 D80 -3.11979 -0.00003 -0.00224 -0.00046 -0.00273 -3.12252 D81 1.05990 -0.00003 -0.00293 -0.00029 -0.00323 1.05667 D82 -0.92920 -0.00003 -0.00274 -0.00032 -0.00307 -0.93228 D83 -1.03780 0.00001 -0.00305 -0.00027 -0.00331 -1.04112 D84 -3.14129 0.00001 -0.00374 -0.00010 -0.00382 3.13807 D85 1.15279 0.00000 -0.00354 -0.00013 -0.00366 1.14913 D86 -0.94931 -0.00002 0.00087 0.00046 0.00134 -0.94798 D87 -3.09096 -0.00002 0.00107 0.00045 0.00152 -3.08944 D88 1.13541 0.00000 0.00085 0.00083 0.00169 1.13710 D89 1.11313 0.00001 0.00195 0.00030 0.00225 1.11538 D90 -1.02852 0.00002 0.00215 0.00029 0.00244 -1.02608 D91 -3.08533 0.00003 0.00193 0.00067 0.00260 -3.08273 D92 -3.11299 -0.00003 0.00225 -0.00054 0.00172 -3.11127 D93 1.02855 -0.00002 0.00245 -0.00055 0.00190 1.03045 D94 -1.02826 -0.00000 0.00223 -0.00017 0.00207 -1.02620 D95 0.91916 -0.00000 0.00176 -0.00025 0.00150 0.92066 D96 -3.08808 0.00004 0.00168 -0.00033 0.00134 -3.08673 D97 -1.09658 0.00001 0.00183 -0.00025 0.00157 -1.09500 D98 3.05341 -0.00003 0.00126 -0.00029 0.00096 3.05437 D99 -0.95383 0.00001 0.00118 -0.00038 0.00080 -0.95302 D100 1.03767 -0.00001 0.00133 -0.00029 0.00103 1.03870 D101 -1.15490 -0.00003 0.00183 -0.00065 0.00118 -1.15372 D102 1.12105 0.00001 0.00175 -0.00073 0.00102 1.12207 D103 3.11255 -0.00001 0.00190 -0.00065 0.00125 3.11380 D104 3.09133 0.00002 -0.00150 0.00052 -0.00099 3.09034 D105 0.97734 0.00002 -0.00144 0.00064 -0.00080 0.97654 D106 -1.04656 0.00001 -0.00128 0.00056 -0.00072 -1.04728 D107 0.96156 -0.00000 -0.00097 0.00015 -0.00082 0.96074 D108 -1.15242 -0.00000 -0.00090 0.00027 -0.00063 -1.15305 D109 3.10686 -0.00001 -0.00074 0.00019 -0.00056 3.10631 D110 -1.12931 0.00000 -0.00144 0.00033 -0.00111 -1.13042 D111 3.03989 0.00000 -0.00137 0.00045 -0.00092 3.03897 D112 1.01598 -0.00001 -0.00121 0.00037 -0.00084 1.01515 D113 -0.88806 -0.00000 0.00061 -0.00011 0.00050 -0.88756 D114 1.16145 0.00000 0.00075 -0.00021 0.00054 1.16199 D115 -3.01551 0.00000 -0.00011 0.00013 0.00000 -3.01551 D116 3.09844 0.00000 0.00062 0.00009 0.00071 3.09915 D117 -1.13524 0.00001 0.00076 -0.00001 0.00075 -1.13449 D118 0.97099 0.00001 -0.00011 0.00032 0.00021 0.97120 D119 1.12114 0.00001 0.00058 -0.00012 0.00046 1.12160 D120 -3.11254 0.00001 0.00072 -0.00022 0.00050 -3.11204 D121 -1.00632 0.00001 -0.00014 0.00011 -0.00003 -1.00635 D122 -3.11678 0.00000 -0.00041 -0.00004 -0.00045 -3.11723 D123 1.13585 -0.00001 -0.00063 -0.00008 -0.00072 1.13513 D124 -0.98165 -0.00001 -0.00066 -0.00003 -0.00069 -0.98234 D125 1.02936 0.00000 -0.00125 0.00041 -0.00084 1.02853 D126 -1.00119 -0.00001 -0.00147 0.00037 -0.00111 -1.00230 D127 -3.11870 -0.00000 -0.00150 0.00042 -0.00108 -3.11978 D128 -1.00066 0.00001 -0.00118 0.00044 -0.00074 -1.00140 D129 -3.03121 -0.00000 -0.00141 0.00040 -0.00101 -3.03222 D130 1.13447 0.00000 -0.00144 0.00046 -0.00098 1.13348 D131 0.96708 0.00000 0.00070 -0.00032 0.00037 0.96745 D132 -1.14462 -0.00001 0.00038 -0.00020 0.00018 -1.14444 D133 3.09570 -0.00000 0.00040 -0.00022 0.00018 3.09588 D134 3.09095 0.00000 0.00057 -0.00039 0.00018 3.09113 D135 0.97925 -0.00000 0.00025 -0.00027 -0.00001 0.97924 D136 -1.06362 -0.00000 0.00027 -0.00028 -0.00001 -1.06363 D137 -1.14945 -0.00000 0.00062 -0.00035 0.00027 -1.14918 D138 3.02203 -0.00001 0.00030 -0.00023 0.00007 3.02210 D139 0.97917 -0.00001 0.00032 -0.00025 0.00007 0.97924 D140 -0.96341 -0.00000 -0.00011 0.00029 0.00018 -0.96323 D141 1.14685 0.00000 -0.00006 0.00021 0.00015 1.14699 D142 -3.09499 -0.00001 -0.00034 0.00018 -0.00017 -3.09515 D143 1.14869 -0.00000 0.00013 0.00004 0.00017 1.14887 D144 -3.02424 0.00000 0.00018 -0.00004 0.00014 -3.02410 D145 -0.98289 -0.00001 -0.00010 -0.00007 -0.00017 -0.98306 D146 -3.09890 0.00000 0.00003 0.00021 0.00024 -3.09866 D147 -0.98865 0.00001 0.00008 0.00013 0.00021 -0.98844 D148 1.05270 -0.00000 -0.00020 0.00010 -0.00010 1.05260 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.013104 0.001800 NO RMS Displacement 0.003344 0.001200 NO Predicted change in Energy=-1.744321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183732 -0.131761 -0.144478 2 6 0 -0.069890 -0.006176 1.385418 3 6 0 1.260294 0.176489 2.112548 4 6 0 1.982505 1.402931 1.561085 5 6 0 2.290977 1.389623 -0.005153 6 6 0 0.969487 1.047640 -0.643970 7 6 0 0.319310 1.958648 -1.605949 8 6 0 0.871237 3.335273 -1.846265 9 6 0 2.397702 3.398726 -1.727220 10 6 0 2.842006 2.832145 -0.359421 11 6 0 4.371876 2.960531 -0.189955 12 1 0 4.678719 2.597531 0.798436 13 1 0 4.881642 2.331105 -0.930668 14 6 0 4.839627 4.413081 -0.369440 15 1 0 5.929442 4.458973 -0.266972 16 1 0 4.423738 5.034896 0.436046 17 6 0 4.404896 4.973877 -1.728421 18 6 0 2.887929 4.848348 -1.910883 19 1 0 2.379363 5.492549 -1.178090 20 1 0 2.588014 5.207473 -2.903333 21 1 0 4.918207 4.428255 -2.532771 22 1 0 4.704373 6.023335 -1.823560 23 1 0 2.392669 3.505895 0.386081 24 1 0 2.833692 2.791188 -2.532656 25 1 0 0.406450 3.985111 -1.086701 26 1 0 0.518632 3.700860 -2.817001 27 1 0 -0.761216 1.846142 -1.695148 28 35 0 1.089628 0.616579 -2.957235 29 6 0 3.312188 0.254857 -0.305944 30 1 0 2.899871 -0.735133 -0.100994 31 1 0 3.617964 0.282304 -1.354974 32 1 0 4.198508 0.378712 0.318240 33 1 0 1.378826 2.292161 1.781161 34 1 0 2.951698 1.556614 2.047007 35 1 0 1.874978 -0.726595 2.019028 36 1 0 1.085170 0.323562 3.184565 37 1 0 -0.735412 0.842862 1.586363 38 1 0 -0.598376 -0.909141 1.706507 39 1 0 0.755019 -1.050564 -0.309021 40 1 0 -0.755938 -0.226885 -0.696044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555853 0.000000 3 C 2.519557 1.526917 0.000000 4 C 2.915443 2.495750 1.526388 0.000000 5 C 2.602787 3.075003 2.649275 1.596382 0.000000 6 C 1.502627 2.511822 2.905489 2.452490 1.507109 7 C 2.554229 3.600040 4.229510 3.620103 2.602654 8 C 3.922891 4.742867 5.079516 4.071720 3.031651 9 C 4.457698 5.231719 5.140070 3.868919 2.648282 10 C 3.987149 4.424892 3.957897 2.543568 1.584300 11 C 5.206236 5.568882 4.768055 3.346842 2.613818 12 H 5.342567 5.447305 4.390212 3.046026 2.793941 13 H 5.362290 5.945150 5.197854 3.933870 2.907663 14 C 6.510265 6.834670 6.076232 4.577234 3.971098 15 H 7.355475 7.658977 6.767771 5.315966 4.767377 16 H 6.708874 6.819560 6.035076 4.518461 4.246332 17 C 6.811361 7.383809 6.903368 5.425909 4.503907 18 C 5.935853 6.571203 6.376790 4.974460 3.993862 19 H 6.125521 6.542660 6.351465 4.938173 4.268207 20 H 6.472964 7.255341 7.227218 5.896796 4.802463 21 H 6.993779 7.739348 7.282639 5.876273 4.745995 22 H 7.819253 8.333435 7.844758 6.341334 5.531941 23 H 4.288756 4.404261 3.917639 2.443629 2.154533 24 H 4.611867 5.622041 5.557891 4.405734 2.940611 25 H 4.229187 4.718967 5.046765 4.020246 3.384930 26 H 4.684391 5.634608 6.105055 5.156650 4.048396 27 H 2.685071 3.660452 4.623072 4.281063 3.518576 28 Br 3.048322 4.537725 5.091709 4.672344 3.279577 29 C 3.156387 3.790422 3.172619 2.563577 1.555969 30 H 2.782689 3.400041 2.901557 2.859263 2.212357 31 H 3.664792 4.603612 4.194462 3.526178 2.192958 32 H 4.073465 4.416586 3.448701 2.739408 2.182933 33 H 3.318393 2.745495 2.144745 1.097083 2.199435 34 H 3.913419 3.465545 2.184007 1.095022 2.162360 35 H 2.809786 2.168635 1.096423 2.180861 2.957827 36 H 3.478856 2.163290 1.096139 2.146145 3.572781 37 H 2.188727 1.097344 2.168816 2.775138 3.462789 38 H 2.154566 1.094413 2.190460 3.468108 4.069700 39 H 1.094368 2.154610 2.761333 3.320189 2.899313 40 H 1.093734 2.202694 3.480818 3.905126 3.517687 6 7 8 9 10 6 C 0.000000 7 C 1.475828 0.000000 8 C 2.586201 1.502489 0.000000 9 C 2.956490 2.531451 1.532414 0.000000 10 C 2.602260 2.946323 2.519479 1.545734 0.000000 11 C 3.929572 4.408185 3.890793 2.540189 1.544573 12 H 4.270960 5.019331 4.694212 3.496268 2.183848 13 H 4.127279 4.627050 4.234385 2.818558 2.176575 14 C 5.136102 5.290223 4.369302 2.972454 2.547538 15 H 6.031623 6.286339 5.416853 3.966060 3.491042 16 H 5.384839 5.520812 4.551694 3.385498 2.826085 17 C 5.328547 5.079234 3.896877 2.551457 2.983924 18 C 4.441945 3.878293 2.522026 1.541253 2.544448 19 H 4.693640 4.112826 2.715647 2.164711 2.821703 20 H 5.002855 4.169542 2.751335 2.165877 3.489724 21 H 5.530689 5.301680 4.247807 2.839329 3.403179 22 H 6.332326 5.983127 4.681786 3.495510 3.974394 23 H 3.021501 3.265114 2.706887 2.116023 1.100735 24 H 3.175273 2.806070 2.149044 1.099052 2.173636 25 H 3.023534 2.093744 1.102386 2.172371 2.791093 26 H 3.459033 2.131122 1.095587 2.193128 3.491766 27 H 2.176675 1.090023 2.214780 3.519986 3.967313 28 Br 2.356150 2.054389 2.945038 3.311244 3.837733 29 C 2.496200 3.681064 4.221350 3.569344 2.620371 30 H 2.683185 4.022516 4.871297 4.470522 3.577094 31 H 2.847051 3.708670 4.136000 3.367446 2.845158 32 H 3.435097 4.609433 4.949451 4.067836 2.884208 33 H 2.756384 3.564593 3.808406 3.817242 2.648504 34 H 3.380765 4.520529 4.759151 4.236163 2.725786 35 H 3.325565 4.771906 5.696206 5.596953 4.388256 36 H 3.898122 5.119480 5.867319 5.941802 4.683941 37 H 2.814783 3.542354 4.536119 5.227684 4.532245 38 H 3.436849 4.476463 5.726867 6.270939 5.486484 39 H 2.135567 3.305634 4.648892 4.950341 4.408342 40 H 2.145744 2.600123 4.081627 4.914654 4.734573 11 12 13 14 15 11 C 0.000000 12 H 1.096740 0.000000 13 H 1.097585 1.761238 0.000000 14 C 1.536524 2.164728 2.156703 0.000000 15 H 2.162699 2.482814 2.462966 1.095583 0.000000 16 H 2.167384 2.477315 3.063995 1.099284 1.758712 17 C 2.534073 3.479512 2.801418 1.533073 2.173752 18 C 2.954241 3.951394 3.357413 2.524802 3.479203 19 H 3.370109 4.192234 4.039473 2.805720 3.808080 20 H 3.948838 4.988580 4.174401 3.481584 4.321549 21 H 2.818063 3.808654 2.639339 2.164811 2.481408 22 H 3.487117 4.314122 3.802794 2.173862 2.524081 23 H 2.132252 2.494231 3.051056 2.716874 3.720699 24 H 2.807656 3.812846 2.640481 3.366573 4.183120 25 H 4.192675 4.871489 4.773618 4.511173 5.603565 26 H 4.721964 5.620947 4.946750 5.016853 6.029448 27 H 5.464074 6.031206 5.715021 6.302072 7.323351 28 Br 4.891329 5.559749 4.628816 5.930649 6.739829 29 C 2.908103 2.928341 2.676615 4.430342 4.952386 30 H 3.979026 3.883287 3.744007 5.508069 6.015362 31 H 3.016381 3.335063 2.444279 4.418943 4.896043 32 H 2.637064 2.320419 2.416253 4.142471 4.470697 33 H 3.645596 3.456631 4.430039 4.593531 5.440407 34 H 2.998648 2.371717 3.631951 4.190811 4.758692 35 H 4.970815 4.516704 5.204830 6.396107 6.968112 36 H 5.398466 4.876284 5.947989 6.591742 7.244426 37 H 5.807256 5.745651 6.332582 6.903093 7.805856 38 H 6.578323 6.400709 6.890898 7.887172 8.678921 39 H 5.402288 5.470875 5.371326 6.821956 7.558532 40 H 6.058897 6.304466 6.195213 7.276421 8.175309 16 17 18 19 20 16 H 0.000000 17 C 2.165410 0.000000 18 C 2.810976 1.533049 0.000000 19 H 2.644684 2.162099 1.100282 0.000000 20 H 3.814592 2.176245 1.097213 1.761041 0.000000 21 H 3.070242 1.099167 2.164544 3.068160 2.484812 22 H 2.482255 1.095491 2.165107 2.470635 2.512074 23 H 2.542751 3.267285 2.706198 2.528558 3.708607 24 H 4.046685 2.807063 2.149756 3.055914 2.456865 25 H 4.422602 4.168577 2.753579 2.484574 3.090880 26 H 5.254695 4.231858 2.784124 3.059166 2.561187 27 H 6.449332 6.039250 4.730332 4.840131 4.896488 28 Br 6.492470 5.611330 4.715571 5.348257 4.829531 29 C 4.963351 5.048425 4.884258 5.391124 5.639082 30 H 5.991979 6.124248 5.869506 6.341536 6.577607 31 H 5.142387 4.771748 4.657332 5.358365 5.264551 32 H 4.663116 5.034576 5.163743 5.630241 6.024047 33 H 4.313168 5.354052 4.737370 4.472217 5.648510 34 H 4.106159 5.295596 5.148250 5.120587 6.161729 35 H 6.495904 7.275935 6.895669 7.010971 7.742816 36 H 6.395081 7.535479 7.048917 6.886663 7.948184 37 H 6.746347 7.380776 6.434536 6.242084 7.088890 38 H 7.884622 8.452299 7.641238 7.626891 8.295581 39 H 7.144749 7.185415 6.473981 6.797507 7.018072 40 H 7.469739 7.399185 6.364872 6.540215 6.751769 21 22 23 24 25 21 H 0.000000 22 H 1.758688 0.000000 23 H 3.968474 4.069889 0.000000 24 H 2.650507 3.801188 3.037159 0.000000 25 H 4.758513 4.813467 2.518690 3.067205 0.000000 26 H 4.468349 4.888890 3.716149 2.503569 1.757078 27 H 6.294820 6.880268 4.127140 3.810236 2.511740 28 Br 5.419138 6.601864 4.606932 2.819743 3.913137 29 C 4.995528 6.125085 3.448718 3.408838 4.792462 30 H 6.053742 7.204189 4.298931 4.283958 5.428579 31 H 4.501860 5.861680 3.863180 2.880368 4.908826 32 H 5.004501 6.058462 3.611776 3.976225 5.418457 33 H 5.974958 6.162381 2.108856 4.579812 3.469327 34 H 5.752204 6.164800 2.621237 4.744619 4.711265 35 H 7.520146 8.266348 4.566014 5.831960 5.831149 36 H 8.014276 8.406388 4.434897 6.467854 5.666685 37 H 7.860389 8.249615 4.279873 5.787988 4.280520 38 H 8.768806 9.414868 5.493852 6.591057 5.724106 39 H 7.231504 8.242043 4.891460 4.901479 5.107280 40 H 7.565700 8.375652 5.001836 5.036602 4.386875 26 27 28 29 30 26 H 0.000000 27 H 2.517249 0.000000 28 Br 3.139823 2.555448 0.000000 29 C 5.097479 4.588540 3.478500 0.000000 30 H 5.720579 4.754773 3.641733 1.091829 0.000000 31 H 4.840445 4.662460 3.011887 1.093031 1.767286 32 H 5.865823 5.550310 4.522217 1.091104 1.761495 33 H 4.885434 4.106512 5.034244 3.499214 3.875641 34 H 5.846039 5.279515 5.421569 2.713098 3.141448 35 H 6.695461 5.231023 5.213836 2.904189 2.354776 36 H 6.909841 5.434979 6.148788 4.141013 3.899856 37 H 5.397259 3.431553 4.901659 4.506622 4.307264 38 H 6.554536 4.380566 5.189188 4.549435 3.941455 39 H 5.377905 3.551228 3.147120 2.871105 2.177880 40 H 4.642216 2.301234 3.038179 4.115083 3.738628 31 32 33 34 35 31 H 0.000000 32 H 1.773688 0.000000 33 H 4.346102 3.708373 0.000000 34 H 3.693406 2.435287 1.756596 0.000000 35 H 3.929347 3.084343 3.068490 2.524509 0.000000 36 H 5.198477 4.232226 2.435397 2.509657 1.756446 37 H 5.283708 5.115382 2.570684 3.783703 3.076447 38 H 5.345066 5.157126 3.763407 4.335771 2.499695 39 H 3.326712 3.780728 3.991466 4.144109 2.603666 40 H 4.452470 5.093335 4.127876 4.944872 3.813535 36 37 38 39 40 36 H 0.000000 37 H 2.477588 0.000000 38 H 2.557057 1.761456 0.000000 39 H 3.768603 3.065767 2.431878 0.000000 40 H 4.330335 2.520746 2.502509 1.763867 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 2.722149 0.415487 0.283458 2 6 0 2.980706 1.816213 0.909392 3 6 0 2.115556 2.859723 0.206485 4 6 0 0.645604 2.461721 0.309900 5 6 0 0.261259 1.035203 -0.294882 6 6 0 1.256481 0.086561 0.322362 7 6 0 0.822290 -1.054875 1.151018 8 6 0 -0.618963 -1.205254 1.548070 9 6 0 -1.591735 -0.689982 0.482002 10 6 0 -1.245583 0.771718 0.117441 11 6 0 -2.264337 1.333402 -0.898609 12 1 0 -2.041546 2.383703 -1.122374 13 1 0 -2.185480 0.784314 -1.845698 14 6 0 -3.704877 1.215790 -0.377152 15 1 0 -4.397557 1.600472 -1.133800 16 1 0 -3.827090 1.852450 0.510628 17 6 0 -4.051267 -0.234614 -0.021262 18 6 0 -3.044372 -0.805539 0.983948 19 1 0 -3.136490 -0.264458 1.937555 20 1 0 -3.268942 -1.857735 1.199185 21 1 0 -4.048073 -0.848010 -0.933350 22 1 0 -5.063864 -0.296490 0.392161 23 1 0 -1.395447 1.339310 1.048568 24 1 0 -1.492981 -1.321952 -0.411742 25 1 0 -0.738891 -0.627076 2.478974 26 1 0 -0.813303 -2.250770 1.811587 27 1 0 1.562782 -1.421185 1.862101 28 35 0 1.215035 -2.089665 -0.579726 29 6 0 0.475945 1.068892 -1.835601 30 1 0 1.526090 1.203912 -2.102163 31 1 0 0.129246 0.137952 -2.291524 32 1 0 -0.083904 1.898652 -2.269854 33 1 0 0.354407 2.472235 1.367579 34 1 0 -0.006505 3.178805 -0.199626 35 1 0 2.427314 2.974678 -0.838377 36 1 0 2.249208 3.839133 0.680207 37 1 0 2.756296 1.793841 1.983311 38 1 0 4.049849 2.028293 0.810929 39 1 0 3.063531 0.451294 -0.755685 40 1 0 3.301981 -0.359781 0.792387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324514 0.3698387 0.2643238 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 1643.5056537565 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= 7.23D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556292/Gau-18864.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000040 0.000125 -0.000687 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) = -3157.51052693 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 -0.000037013 -0.000056136 -0.000019452 2 6 -0.000023244 -0.000001484 -0.000050637 3 6 0.000026158 -0.000027873 0.000058401 4 6 0.000021259 -0.000006470 -0.000223942 5 6 0.000053321 0.000099919 0.000232304 6 6 0.000016959 0.000074137 -0.000003788 7 6 -0.000060894 0.000077036 0.000037549 8 6 0.000000330 -0.000074365 0.000004776 9 6 -0.000036929 -0.000074164 0.000013128 10 6 -0.000008651 -0.000079383 0.000009457 11 6 0.000004603 0.000032008 -0.000015341 12 1 0.000003724 0.000000459 0.000006719 13 1 0.000000343 -0.000006039 0.000002445 14 6 -0.000002564 -0.000002159 0.000026764 15 1 0.000002887 -0.000004662 -0.000007656 16 1 0.000000004 -0.000002365 -0.000002541 17 6 0.000013444 -0.000003111 -0.000028459 18 6 -0.000016988 0.000039646 -0.000005110 19 1 0.000002129 -0.000002653 0.000005679 20 1 0.000006317 0.000001813 -0.000000407 21 1 0.000000109 -0.000000338 0.000003080 22 1 -0.000003620 -0.000000287 0.000010151 23 1 0.000017159 0.000015821 -0.000004660 24 1 0.000004164 0.000006347 0.000005909 25 1 -0.000007062 0.000009051 -0.000004765 26 1 0.000026200 0.000030006 -0.000001272 27 1 0.000002904 -0.000044180 0.000015559 28 35 0.000025907 -0.000034885 -0.000095930 29 6 -0.000011572 -0.000033778 -0.000056393 30 1 0.000007379 0.000007609 0.000008778 31 1 -0.000006535 0.000001024 0.000001241 32 1 -0.000003540 0.000006574 0.000008264 33 1 -0.000002986 0.000000615 0.000020316 34 1 0.000006898 0.000002171 0.000029962 35 1 -0.000003954 0.000003274 -0.000007047 36 1 -0.000007047 0.000009569 -0.000008318 37 1 0.000004348 0.000011511 0.000014327 38 1 -0.000004393 0.000005048 0.000010694 39 1 -0.000007333 0.000014264 0.000007140 40 1 -0.000002221 0.000006434 0.000003076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232304 RMS 0.000040268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146392 RMS 0.000016092 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= -1.98D-06 DEPred=-1.74D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 2.7620D+00 7.6175D-02 Trust test= 1.14D+00 RLast= 2.54D-02 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00226 0.00316 0.00474 0.00486 0.00546 Eigenvalues --- 0.00594 0.00595 0.00827 0.00980 0.01575 Eigenvalues --- 0.01737 0.01920 0.02411 0.02618 0.03060 Eigenvalues --- 0.03171 0.03509 0.03588 0.03661 0.03750 Eigenvalues --- 0.04137 0.04225 0.04317 0.04502 0.04671 Eigenvalues --- 0.04732 0.04773 0.04804 0.04870 0.04911 Eigenvalues --- 0.05116 0.05366 0.05370 0.05447 0.05576 Eigenvalues --- 0.05602 0.05787 0.05848 0.06083 0.06492 Eigenvalues --- 0.06892 0.07815 0.07836 0.07884 0.07977 Eigenvalues --- 0.08049 0.08108 0.08179 0.08220 0.08325 Eigenvalues --- 0.08414 0.08610 0.08733 0.09740 0.10060 Eigenvalues --- 0.10756 0.11162 0.11935 0.12050 0.12349 Eigenvalues --- 0.13382 0.14017 0.15040 0.15452 0.15960 Eigenvalues --- 0.16086 0.16211 0.16333 0.17597 0.18211 Eigenvalues --- 0.18977 0.19989 0.20387 0.23526 0.24384 Eigenvalues --- 0.25391 0.26562 0.27160 0.27728 0.27866 Eigenvalues --- 0.28154 0.28467 0.28674 0.28745 0.28953 Eigenvalues --- 0.29016 0.29589 0.29984 0.31295 0.31534 Eigenvalues --- 0.31880 0.31885 0.31902 0.31911 0.31939 Eigenvalues --- 0.31962 0.31965 0.31979 0.32014 0.32028 Eigenvalues --- 0.32064 0.32075 0.32088 0.32103 0.32139 Eigenvalues --- 0.32161 0.32175 0.32184 0.32269 0.32277 Eigenvalues --- 0.32533 0.32849 0.33601 0.34734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.61948642D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32091 -0.27126 -0.10396 0.00357 0.08782 RFO-DIIS coefs: -0.02246 -0.00129 -0.01911 0.00579 Iteration 1 RMS(Cart)= 0.00057695 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94014 -0.00001 -0.00004 -0.00003 -0.00008 2.94006 R2 2.83955 0.00003 0.00002 0.00001 0.00004 2.83959 R3 2.06806 -0.00002 0.00002 -0.00003 -0.00001 2.06804 R4 2.06686 -0.00000 -0.00004 0.00004 -0.00000 2.06686 R5 2.88545 0.00004 0.00007 0.00005 0.00011 2.88557 R6 2.07368 0.00001 0.00001 0.00002 0.00003 2.07371 R7 2.06814 0.00000 -0.00002 0.00002 0.00000 2.06814 R8 2.88445 0.00002 0.00009 0.00005 0.00013 2.88459 R9 2.07194 -0.00000 -0.00002 0.00001 -0.00001 2.07193 R10 2.07140 -0.00001 0.00002 -0.00004 -0.00002 2.07139 R11 3.01672 -0.00015 -0.00038 -0.00040 -0.00078 3.01594 R12 2.07319 0.00001 0.00004 -0.00000 0.00003 2.07322 R13 2.06929 0.00002 0.00000 0.00006 0.00006 2.06935 R14 2.84802 0.00005 0.00020 0.00005 0.00025 2.84828 R15 2.99389 -0.00006 -0.00031 -0.00002 -0.00032 2.99357 R16 2.94035 0.00001 0.00010 0.00014 0.00024 2.94060 R17 2.78891 -0.00004 0.00021 -0.00025 -0.00003 2.78888 R18 4.45248 0.00007 0.00129 0.00041 0.00171 4.45418 R19 2.83929 -0.00004 0.00003 -0.00020 -0.00017 2.83912 R20 2.05985 0.00000 -0.00004 0.00004 0.00000 2.05985 R21 3.88223 0.00004 0.00008 0.00036 0.00043 3.88266 R22 2.89584 -0.00000 -0.00005 0.00001 -0.00005 2.89580 R23 2.08321 0.00000 -0.00011 0.00012 0.00001 2.08322 R24 2.07036 0.00000 0.00008 -0.00007 0.00002 2.07038 R25 2.92101 0.00001 -0.00001 -0.00004 -0.00005 2.92097 R26 2.91255 0.00003 0.00006 0.00008 0.00014 2.91269 R27 2.07691 -0.00001 -0.00003 0.00001 -0.00001 2.07689 R28 2.91882 0.00001 -0.00000 0.00006 0.00005 2.91887 R29 2.08009 -0.00000 0.00007 -0.00004 0.00003 2.08011 R30 2.07254 0.00001 0.00000 0.00002 0.00002 2.07256 R31 2.07414 0.00000 0.00003 -0.00002 0.00001 2.07414 R32 2.90361 -0.00001 0.00000 -0.00003 -0.00003 2.90358 R33 2.07035 0.00000 -0.00001 0.00002 0.00001 2.07036 R34 2.07735 -0.00000 -0.00002 0.00001 -0.00001 2.07733 R35 2.89709 0.00001 0.00007 -0.00001 0.00006 2.89715 R36 2.89704 0.00001 0.00003 -0.00002 0.00002 2.89706 R37 2.07713 -0.00000 -0.00003 0.00002 -0.00001 2.07712 R38 2.07018 -0.00000 0.00001 -0.00001 -0.00000 2.07018 R39 2.07923 0.00000 0.00000 0.00001 0.00001 2.07924 R40 2.07343 -0.00000 -0.00000 0.00000 0.00000 2.07343 R41 2.06326 -0.00001 -0.00002 0.00000 -0.00002 2.06324 R42 2.06553 -0.00000 0.00000 -0.00005 -0.00004 2.06549 R43 2.06189 0.00000 -0.00004 0.00005 0.00001 2.06190 A1 1.92704 -0.00003 -0.00002 -0.00012 -0.00013 1.92691 A2 1.87623 0.00000 -0.00010 0.00006 -0.00004 1.87620 A3 1.94212 0.00001 0.00008 0.00002 0.00009 1.94222 A4 1.91348 0.00002 -0.00000 0.00000 -0.00000 1.91348 A5 1.92825 0.00001 0.00003 -0.00001 0.00002 1.92827 A6 1.87512 -0.00000 0.00001 0.00006 0.00006 1.87518 A7 1.91337 -0.00000 -0.00000 -0.00006 -0.00006 1.91331 A8 1.91918 0.00001 0.00009 0.00004 0.00012 1.91930 A9 1.87613 0.00001 0.00017 -0.00003 0.00014 1.87628 A10 1.92685 -0.00001 -0.00021 0.00004 -0.00016 1.92669 A11 1.96023 -0.00000 -0.00006 0.00004 -0.00003 1.96020 A12 1.86688 -0.00000 0.00003 -0.00003 0.00000 1.86688 A13 1.91374 -0.00001 -0.00002 -0.00006 -0.00008 1.91366 A14 1.92756 0.00000 0.00006 -0.00003 0.00003 1.92758 A15 1.92048 -0.00000 -0.00009 0.00002 -0.00008 1.92040 A16 1.94521 0.00000 0.00009 -0.00003 0.00006 1.94527 A17 1.89771 -0.00000 -0.00013 0.00005 -0.00007 1.89764 A18 1.85824 0.00000 0.00008 0.00007 0.00014 1.85838 A19 2.02550 0.00003 0.00010 0.00010 0.00020 2.02570 A20 1.89487 -0.00002 -0.00014 -0.00009 -0.00023 1.89464 A21 1.95112 -0.00001 -0.00008 -0.00016 -0.00024 1.95089 A22 1.88588 0.00000 0.00003 0.00008 0.00011 1.88599 A23 1.83954 0.00000 0.00011 0.00021 0.00031 1.83985 A24 1.85902 -0.00000 -0.00003 -0.00014 -0.00017 1.85885 A25 1.82175 0.00000 0.00019 0.00010 0.00030 1.82205 A26 1.85356 0.00000 0.00025 0.00014 0.00038 1.85394 A27 1.89923 0.00001 0.00006 0.00004 0.00010 1.89933 A28 2.00071 -0.00001 -0.00012 -0.00009 -0.00021 2.00050 A29 1.90504 -0.00001 -0.00008 -0.00029 -0.00037 1.90467 A30 1.97418 0.00001 -0.00024 0.00013 -0.00012 1.97407 A31 2.08946 0.00001 0.00008 -0.00002 0.00008 2.08954 A32 2.06100 -0.00005 -0.00028 -0.00010 -0.00038 2.06062 A33 1.78179 -0.00000 -0.00002 -0.00009 -0.00012 1.78166 A34 2.12059 0.00004 0.00025 0.00011 0.00035 2.12094 A35 1.99650 -0.00001 -0.00004 0.00012 0.00007 1.99657 A36 2.10366 -0.00003 -0.00028 0.00002 -0.00026 2.10340 A37 2.01124 -0.00002 -0.00033 0.00002 -0.00032 2.01092 A38 2.03266 0.00006 0.00044 0.00005 0.00047 2.03313 A39 1.93435 -0.00004 -0.00031 -0.00002 -0.00032 1.93403 A40 1.82393 -0.00000 0.00009 -0.00024 -0.00014 1.82379 A41 1.97298 0.00000 0.00006 -0.00006 -0.00001 1.97297 A42 1.84940 0.00001 0.00023 -0.00006 0.00018 1.84959 A43 1.90628 0.00002 0.00018 0.00007 0.00025 1.90653 A44 1.91989 -0.00000 0.00000 0.00007 0.00007 1.91996 A45 1.95585 -0.00002 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-0.00004 1.91024 A64 1.89854 0.00000 -0.00007 0.00006 -0.00001 1.89853 A65 1.90868 -0.00000 -0.00002 -0.00001 -0.00002 1.90866 A66 1.91132 -0.00000 0.00010 -0.00006 0.00004 1.91136 A67 1.94231 0.00000 -0.00005 0.00002 -0.00003 1.94229 A68 1.85887 0.00000 0.00005 0.00002 0.00007 1.85894 A69 1.92800 -0.00000 -0.00005 -0.00002 -0.00007 1.92794 A70 1.91275 -0.00000 -0.00003 0.00004 0.00001 1.91276 A71 1.93493 -0.00000 -0.00002 -0.00003 -0.00005 1.93489 A72 1.91206 0.00000 -0.00002 0.00005 0.00003 1.91209 A73 1.92825 -0.00000 -0.00002 -0.00005 -0.00008 1.92818 A74 1.91172 0.00000 0.00010 -0.00001 0.00009 1.91181 A75 1.91624 -0.00000 -0.00006 0.00000 -0.00006 1.91618 A76 1.85909 0.00000 0.00003 0.00004 0.00007 1.85916 A77 1.95796 0.00000 0.00005 -0.00002 0.00003 1.95799 A78 1.90107 -0.00000 -0.00001 -0.00003 -0.00003 1.90103 A79 1.90571 0.00000 0.00014 -0.00009 0.00005 1.90576 A80 1.90727 0.00000 -0.00014 0.00009 -0.00005 1.90722 A81 1.92979 -0.00001 -0.00003 -0.00002 -0.00005 1.92974 A82 1.85922 0.00000 -0.00002 0.00007 0.00005 1.85927 A83 1.95750 0.00000 0.00004 -0.00004 0.00001 1.95750 A84 1.92925 -0.00000 -0.00009 0.00012 0.00002 1.92927 A85 1.91746 -0.00002 -0.00032 0.00003 -0.00028 1.91718 A86 1.88449 0.00000 0.00011 0.00001 0.00012 1.88461 A87 1.87790 0.00000 0.00009 -0.00009 0.00000 1.87791 A88 1.89541 0.00001 0.00018 -0.00004 0.00014 1.89555 D1 -0.95721 -0.00000 -0.00006 -0.00030 -0.00036 -0.95756 D2 1.16427 -0.00001 -0.00026 -0.00026 -0.00052 1.16375 D3 -3.09256 -0.00000 -0.00008 -0.00029 -0.00038 -3.09294 D4 1.12942 -0.00000 -0.00013 -0.00033 -0.00046 1.12896 D5 -3.03229 -0.00001 -0.00033 -0.00029 -0.00062 -3.03291 D6 -1.00594 -0.00000 -0.00015 -0.00032 -0.00048 -1.00641 D7 -3.10503 0.00000 -0.00013 -0.00021 -0.00035 -3.10538 D8 -0.98356 -0.00000 -0.00034 -0.00018 -0.00052 -0.98407 D9 1.04280 0.00000 -0.00016 -0.00021 -0.00037 1.04243 D10 0.96263 -0.00000 -0.00037 0.00010 -0.00027 0.96236 D11 -2.01471 -0.00001 -0.00081 0.00015 -0.00065 -2.01536 D12 -3.09555 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-0.00067 -0.00013 -0.00080 3.13727 D85 1.14913 -0.00001 -0.00069 -0.00017 -0.00086 1.14827 D86 -0.94798 -0.00002 0.00012 -0.00007 0.00004 -0.94793 D87 -3.08944 -0.00001 0.00023 -0.00015 0.00008 -3.08936 D88 1.13710 -0.00000 0.00045 -0.00020 0.00024 1.13734 D89 1.11538 -0.00001 0.00046 -0.00014 0.00031 1.11570 D90 -1.02608 0.00000 0.00057 -0.00022 0.00035 -1.02573 D91 -3.08273 0.00001 0.00078 -0.00027 0.00051 -3.08222 D92 -3.11127 -0.00003 0.00007 -0.00008 -0.00001 -3.11129 D93 1.03045 -0.00002 0.00019 -0.00016 0.00003 1.03048 D94 -1.02620 -0.00001 0.00040 -0.00021 0.00019 -1.02601 D95 0.92066 -0.00000 0.00014 0.00000 0.00014 0.92081 D96 -3.08673 0.00002 0.00014 0.00005 0.00019 -3.08654 D97 -1.09500 0.00000 0.00006 -0.00006 0.00000 -1.09500 D98 3.05437 -0.00002 -0.00009 0.00006 -0.00003 3.05434 D99 -0.95302 0.00000 -0.00009 0.00010 0.00001 -0.95301 D100 1.03870 -0.00001 -0.00017 -0.00000 -0.00017 1.03853 D101 -1.15372 -0.00002 -0.00014 0.00004 -0.00010 -1.15382 D102 1.12207 0.00000 -0.00014 0.00008 -0.00006 1.12201 D103 3.11380 -0.00001 -0.00022 -0.00002 -0.00024 3.11355 D104 3.09034 0.00001 0.00007 0.00015 0.00022 3.09056 D105 0.97654 0.00001 0.00021 0.00007 0.00028 0.97682 D106 -1.04728 0.00001 0.00016 0.00005 0.00021 -1.04707 D107 0.96074 -0.00000 -0.00000 0.00007 0.00007 0.96081 D108 -1.15305 -0.00000 0.00014 -0.00002 0.00013 -1.15293 D109 3.10631 -0.00001 0.00009 -0.00003 0.00006 3.10636 D110 -1.13042 0.00000 -0.00007 0.00019 0.00012 -1.13030 D111 3.03897 -0.00000 0.00007 0.00011 0.00018 3.03915 D112 1.01515 -0.00000 0.00002 0.00009 0.00011 1.01526 D113 -0.88756 -0.00001 0.00018 -0.00025 -0.00007 -0.88763 D114 1.16199 -0.00001 0.00019 -0.00030 -0.00011 1.16188 D115 -3.01551 -0.00000 0.00011 -0.00018 -0.00007 -3.01558 D116 3.09915 0.00000 0.00027 -0.00024 0.00003 3.09918 D117 -1.13449 -0.00000 0.00028 -0.00028 -0.00000 -1.13449 D118 0.97120 0.00000 0.00020 -0.00017 0.00003 0.97123 D119 1.12160 0.00001 0.00031 -0.00014 0.00016 1.12176 D120 -3.11204 0.00000 0.00031 -0.00019 0.00012 -3.11191 D121 -1.00635 0.00001 0.00024 -0.00008 0.00016 -1.00619 D122 -3.11723 0.00000 -0.00001 0.00011 0.00009 -3.11713 D123 1.13513 -0.00000 -0.00012 0.00012 0.00000 1.13513 D124 -0.98234 0.00000 -0.00012 0.00010 -0.00002 -0.98237 D125 1.02853 0.00000 -0.00004 0.00012 0.00007 1.02860 D126 -1.00230 -0.00000 -0.00015 0.00013 -0.00002 -1.00232 D127 -3.11978 -0.00000 -0.00015 0.00011 -0.00004 -3.11982 D128 -1.00140 0.00000 -0.00002 0.00016 0.00013 -1.00127 D129 -3.03222 0.00000 -0.00013 0.00017 0.00004 -3.03218 D130 1.13348 0.00000 -0.00013 0.00015 0.00002 1.13350 D131 0.96745 0.00000 -0.00001 0.00001 -0.00001 0.96745 D132 -1.14444 -0.00000 -0.00012 0.00001 -0.00011 -1.14455 D133 3.09588 -0.00000 -0.00012 -0.00004 -0.00017 3.09571 D134 3.09113 0.00000 -0.00010 0.00000 -0.00010 3.09104 D135 0.97924 -0.00000 -0.00020 0.00001 -0.00020 0.97904 D136 -1.06363 -0.00000 -0.00021 -0.00005 -0.00026 -1.06389 D137 -1.14918 0.00000 -0.00009 0.00004 -0.00005 -1.14923 D138 3.02210 -0.00000 -0.00019 0.00004 -0.00015 3.02196 D139 0.97924 -0.00000 -0.00020 -0.00001 -0.00021 0.97903 D140 -0.96323 -0.00000 0.00004 -0.00008 -0.00004 -0.96327 D141 1.14699 -0.00000 -0.00003 -0.00006 -0.00009 1.14690 D142 -3.09515 -0.00000 -0.00015 0.00006 -0.00009 -3.09524 D143 1.14887 0.00000 0.00007 -0.00005 0.00002 1.14889 D144 -3.02410 -0.00000 -0.00000 -0.00003 -0.00003 -3.02413 D145 -0.98306 -0.00000 -0.00012 0.00010 -0.00003 -0.98308 D146 -3.09866 0.00000 0.00012 0.00000 0.00012 -3.09854 D147 -0.98844 0.00000 0.00005 0.00002 0.00007 -0.98837 D148 1.05260 0.00000 -0.00007 0.00015 0.00008 1.05268 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002489 0.001800 NO RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-2.634473D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183362 -0.131315 -0.144317 2 6 0 -0.069997 -0.005674 1.385577 3 6 0 1.260489 0.176041 2.112519 4 6 0 1.983195 1.402341 1.561199 5 6 0 2.291048 1.389762 -0.004746 6 6 0 0.969444 1.047928 -0.643725 7 6 0 0.319307 1.958465 -1.606151 8 6 0 0.871395 3.334885 -1.846705 9 6 0 2.397794 3.398253 -1.727090 10 6 0 2.841949 2.832130 -0.359081 11 6 0 4.371791 2.960905 -0.189409 12 1 0 4.678565 2.598200 0.799125 13 1 0 4.881813 2.331389 -0.929876 14 6 0 4.839343 4.413473 -0.369142 15 1 0 5.929149 4.459517 -0.266597 16 1 0 4.423250 5.035438 0.436114 17 6 0 4.404749 4.973863 -1.728369 18 6 0 2.887823 4.847991 -1.911002 19 1 0 2.379074 5.492226 -1.178357 20 1 0 2.588013 5.206898 -2.903562 21 1 0 4.918359 4.428217 -2.532505 22 1 0 4.703951 6.023392 -1.823578 23 1 0 2.392474 3.506126 0.386137 24 1 0 2.834111 2.790628 -2.532272 25 1 0 0.406297 3.985215 -1.087746 26 1 0 0.519549 3.700295 -2.817792 27 1 0 -0.761199 1.845609 -1.695154 28 35 0 1.089628 0.616442 -2.957827 29 6 0 3.312088 0.254953 -0.306611 30 1 0 2.899980 -0.735059 -0.101405 31 1 0 3.617063 0.282612 -1.355846 32 1 0 4.198771 0.378895 0.317053 33 1 0 1.379990 2.291709 1.782095 34 1 0 2.952501 1.555296 2.047196 35 1 0 1.874666 -0.727343 2.018631 36 1 0 1.085576 0.323046 3.184571 37 1 0 -0.734789 0.843887 1.586807 38 1 0 -0.599079 -0.908244 1.706802 39 1 0 0.754412 -1.050248 -0.308904 40 1 0 -0.756365 -0.226123 -0.695840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555813 0.000000 3 C 2.519519 1.526977 0.000000 4 C 2.915524 2.495787 1.526457 0.000000 5 C 2.602978 3.074862 2.649147 1.595968 0.000000 6 C 1.502646 2.511689 2.905473 2.452547 1.507243 7 C 2.553942 3.599978 4.229818 3.620760 2.603014 8 C 3.922506 4.742700 5.079876 4.072423 3.031787 9 C 4.457210 5.231196 5.139913 3.868901 2.647999 10 C 3.987005 4.424522 3.957856 2.543467 1.584131 11 C 5.206419 5.568722 4.768075 3.346512 2.613826 12 H 5.342956 5.447287 4.390342 3.045629 2.794060 13 H 5.362597 5.945050 5.197661 3.933264 2.907678 14 C 6.510284 6.834437 6.076403 4.577195 3.971073 15 H 7.355593 7.658810 6.767920 5.315798 4.767362 16 H 6.708866 6.819353 6.035489 4.518747 4.246363 17 C 6.811179 7.383482 6.903469 5.425951 4.503819 18 C 5.935383 6.570708 6.376837 4.974639 3.993657 19 H 6.124917 6.542066 6.351608 4.938527 4.267941 20 H 6.472426 7.254837 7.227234 5.896995 4.802276 21 H 6.993780 7.739151 7.282668 5.876182 4.746002 22 H 7.818955 8.333001 7.844859 6.341399 5.531797 23 H 4.288651 4.404019 3.918067 2.444215 2.154547 24 H 4.611567 5.621628 5.557557 4.405440 2.940363 25 H 4.229134 4.719257 5.047885 4.021785 3.385491 26 H 4.684199 5.634722 6.105516 5.157365 4.048456 27 H 2.684310 3.660044 4.623100 4.281591 3.518734 28 Br 3.048983 4.538384 5.092304 4.673082 3.280568 29 C 3.156654 3.790769 3.172928 2.563429 1.556097 30 H 2.783228 3.400571 2.901636 2.858885 2.212466 31 H 3.664620 4.603577 4.194562 3.525970 2.193073 32 H 4.073903 4.417242 3.449398 2.739364 2.182846 33 H 3.318738 2.745480 2.144647 1.097099 2.199166 34 H 3.913504 3.465525 2.183922 1.095054 2.162265 35 H 2.809644 2.168704 1.096417 2.180958 2.957966 36 H 3.478783 2.163282 1.096130 2.146145 3.572505 37 H 2.188792 1.097359 2.168762 2.774882 3.462183 38 H 2.154640 1.094415 2.190497 3.468162 4.069774 39 H 1.094361 2.154543 2.761013 3.319998 2.899554 40 H 1.093734 2.202725 3.480850 3.905293 3.517872 6 7 8 9 10 6 C 0.000000 7 C 1.475811 0.000000 8 C 2.585913 1.502398 0.000000 9 C 2.955992 2.531348 1.532390 0.000000 10 C 2.602052 2.946556 2.519697 1.545709 0.000000 11 C 3.929612 4.408477 3.890921 2.540157 1.544600 12 H 4.271152 5.019735 4.694430 3.496250 2.183878 13 H 4.127443 4.627405 4.234505 2.818528 2.176602 14 C 5.135991 5.290367 4.369343 2.972517 2.547613 15 H 6.031570 6.286493 5.416864 3.966080 3.491095 16 H 5.384707 5.520957 4.551794 3.385603 2.826202 17 C 5.328296 5.079212 3.896774 2.551552 2.984010 18 C 4.441469 3.878088 2.521826 1.541329 2.544457 19 H 4.693045 4.112556 2.715494 2.164760 2.821627 20 H 5.002366 4.169247 2.751029 2.165980 3.489756 21 H 5.530621 5.301800 4.247778 2.839501 3.403343 22 H 6.331970 5.982977 4.681570 3.495573 3.974413 23 H 3.021318 3.265346 2.707136 2.115985 1.100749 24 H 3.174996 2.806142 2.149064 1.099045 2.173602 25 H 3.023565 2.093807 1.102390 2.172405 2.791587 26 H 3.458905 2.131230 1.095596 2.192867 3.491778 27 H 2.176448 1.090024 2.215011 3.520079 3.967492 28 Br 2.357052 2.054617 2.944852 3.311266 3.838409 29 C 2.496084 3.680692 4.220765 3.568477 2.620234 30 H 2.683304 4.022338 4.870901 4.469822 3.576954 31 H 2.846526 3.707604 4.134732 3.366252 2.845063 32 H 3.435004 4.609121 4.948854 4.066763 2.883832 33 H 2.756835 3.565993 3.809865 3.817688 2.648397 34 H 3.380975 4.521416 4.760295 4.236676 2.726297 35 H 3.325530 4.771976 5.696409 5.596841 4.388508 36 H 3.898050 5.119842 5.867776 5.941652 4.683782 37 H 2.814483 3.542370 4.535846 5.226832 4.531296 38 H 3.436837 4.476283 5.726591 6.270468 5.486250 39 H 2.135577 3.305226 4.648431 4.949860 4.408309 40 H 2.145772 2.599646 4.081038 4.914091 4.734362 11 12 13 14 15 11 C 0.000000 12 H 1.096753 0.000000 13 H 1.097590 1.761233 0.000000 14 C 1.536509 2.164698 2.156687 0.000000 15 H 2.162674 2.482786 2.462881 1.095587 0.000000 16 H 2.167398 2.477316 3.063999 1.099278 1.758755 17 C 2.534064 3.479508 2.801401 1.533103 2.173735 18 C 2.954172 3.951342 3.357363 2.524791 3.479172 19 H 3.369944 4.192074 4.039348 2.805612 3.807994 20 H 3.948794 4.988548 4.174387 3.481565 4.321499 21 H 2.818126 3.808703 2.639402 2.164855 2.481333 22 H 3.487071 4.314065 3.802792 2.173834 2.524084 23 H 2.132186 2.494214 3.051017 2.716781 3.720630 24 H 2.807572 3.812774 2.640389 3.366558 4.183029 25 H 4.193013 4.871998 4.773919 4.511285 5.603672 26 H 4.721744 5.620865 4.946461 5.016486 6.028996 27 H 5.464316 6.031489 5.715349 6.302246 7.323527 28 Br 4.892161 5.560803 4.629718 5.931197 6.740394 29 C 2.908417 2.929287 2.676581 4.430543 4.952674 30 H 3.979212 3.883933 3.743946 5.508194 6.015545 31 H 3.017191 3.336560 2.445103 4.419453 4.896809 32 H 2.636896 2.321187 2.415287 4.142344 4.470608 33 H 3.644931 3.455541 4.429348 4.593128 5.439796 34 H 2.998754 2.371630 3.631463 4.191425 4.759052 35 H 4.971344 4.517553 5.205043 6.396778 6.968832 36 H 5.398264 4.876089 5.947565 6.591755 7.244388 37 H 5.806365 5.744777 6.331870 6.902075 7.804868 38 H 6.578411 6.400981 6.891115 7.887120 8.678993 39 H 5.402691 5.471552 5.371826 6.822210 7.558916 40 H 6.059010 6.304775 6.195538 7.276299 8.175302 16 17 18 19 20 16 H 0.000000 17 C 2.165438 0.000000 18 C 2.810983 1.533057 0.000000 19 H 2.644585 2.162076 1.100287 0.000000 20 H 3.814569 2.176216 1.097213 1.761079 0.000000 21 H 3.070269 1.099163 2.164614 3.068192 2.484862 22 H 2.482147 1.095490 2.165071 2.470526 2.512016 23 H 2.542705 3.267207 2.706071 2.528323 3.708502 24 H 4.046709 2.807077 2.149792 3.055942 2.456987 25 H 4.422785 4.168386 2.753199 2.484178 3.090240 26 H 5.254465 4.231265 2.783559 3.058856 2.560421 27 H 6.449483 6.039379 4.730354 4.840063 4.896503 28 Br 6.493028 5.611480 4.715439 5.348127 4.829120 29 C 4.963806 5.048110 4.883654 5.390686 5.638280 30 H 5.992322 6.123980 5.869007 6.341155 6.576950 31 H 5.142997 4.771483 4.656466 5.357630 5.263361 32 H 4.663471 5.033876 5.162909 5.629716 6.022999 33 H 4.312905 5.354108 4.737837 4.472779 5.649162 34 H 4.107320 5.296274 5.149112 5.121760 6.162553 35 H 6.496868 7.276337 6.895858 7.011291 7.742873 36 H 6.395367 7.535515 7.048978 6.886850 7.948252 37 H 6.745263 7.379834 6.433571 6.240941 7.088039 38 H 7.884529 8.452093 7.640761 7.626242 8.295058 39 H 7.144999 7.185385 6.473592 6.797018 7.017566 40 H 7.469522 7.398856 6.364225 6.539367 6.751046 21 22 23 24 25 21 H 0.000000 22 H 1.758731 0.000000 23 H 3.968478 4.069693 0.000000 24 H 2.650620 3.801226 3.037119 0.000000 25 H 4.758390 4.813050 2.519276 3.067242 0.000000 26 H 4.467750 4.888197 3.716276 2.503241 1.757005 27 H 6.295109 6.880279 4.127317 3.810523 2.511953 28 Br 5.419382 6.601891 4.607578 2.819823 3.913155 29 C 4.995082 6.124816 3.449017 3.407591 4.792562 30 H 6.053389 7.203947 4.299175 4.282981 5.428841 31 H 4.501548 5.861455 3.863310 2.878739 4.908173 32 H 5.003478 6.057876 3.612071 3.974595 5.418659 33 H 5.974989 6.162390 2.109177 4.580082 3.471603 34 H 5.752559 6.165578 2.622687 4.744638 4.713334 35 H 7.520419 8.266793 4.566774 5.831585 5.832143 36 H 8.014213 8.406435 4.435224 6.467506 5.667945 37 H 7.859659 8.248509 4.278890 5.787371 4.280567 38 H 8.768789 9.414526 5.493651 6.590766 5.724179 39 H 7.231627 8.241935 4.891510 4.901106 5.107218 40 H 7.565626 8.375159 5.001554 5.036346 4.386427 26 27 28 29 30 26 H 0.000000 27 H 2.518033 0.000000 28 Br 3.139228 2.555535 0.000000 29 C 5.096537 4.588018 3.478354 0.000000 30 H 5.719928 4.754379 3.641851 1.091818 0.000000 31 H 4.838640 4.661252 3.010932 1.093009 1.767339 32 H 5.864778 5.549913 4.521950 1.091112 1.761493 33 H 4.887068 4.107914 5.035642 3.499153 3.875469 34 H 5.847084 5.280250 5.422362 2.713044 3.140855 35 H 6.695619 5.230686 5.214133 2.904796 2.354969 36 H 6.910468 5.435118 6.149403 4.141298 3.899908 37 H 5.397492 3.431532 4.902441 4.506561 4.307514 38 H 6.554533 4.379874 5.189910 4.550174 3.942464 39 H 5.377484 3.550318 3.147542 2.871456 2.178500 40 H 4.641917 2.300158 3.038781 4.115245 3.739148 31 32 33 34 35 31 H 0.000000 32 H 1.773765 0.000000 33 H 4.345991 3.708198 0.000000 34 H 3.693516 2.435263 1.756523 0.000000 35 H 3.929765 3.085547 3.068441 2.524478 0.000000 36 H 5.198600 4.232938 2.435006 2.509476 1.756529 37 H 5.283262 5.115517 2.570335 3.783408 3.076441 38 H 5.345447 5.158246 3.763254 4.335738 2.499875 39 H 3.326766 3.781254 3.991529 4.143871 2.603201 40 H 4.452111 5.093660 4.128396 4.945037 3.813384 36 37 38 39 40 36 H 0.000000 37 H 2.477470 0.000000 38 H 2.556940 1.761470 0.000000 39 H 3.768286 3.065810 2.432114 0.000000 40 H 4.330350 2.521084 2.502542 1.763901 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 2.721957 0.416119 0.284082 2 6 0 2.980062 1.817029 0.909690 3 6 0 2.115271 2.860250 0.205782 4 6 0 0.645210 2.462284 0.308803 5 6 0 0.260969 1.035714 -0.294826 6 6 0 1.256277 0.087123 0.322684 7 6 0 0.822553 -1.054686 1.151041 8 6 0 -0.618649 -1.205440 1.547790 9 6 0 -1.591314 -0.689927 0.481775 10 6 0 -1.245644 0.771931 0.117491 11 6 0 -2.264739 1.333491 -0.898326 12 1 0 -2.042293 2.383909 -1.121945 13 1 0 -2.185832 0.784611 -1.845537 14 6 0 -3.705190 1.215402 -0.376773 15 1 0 -4.398029 1.599941 -1.133355 16 1 0 -3.827545 1.851867 0.511121 17 6 0 -4.051137 -0.235198 -0.021127 18 6 0 -3.043939 -0.805969 0.983879 19 1 0 -3.136095 -0.264982 1.937542 20 1 0 -3.268243 -1.858246 1.198999 21 1 0 -4.047964 -0.848417 -0.933329 22 1 0 -5.063625 -0.297341 0.392523 23 1 0 -1.395760 1.339286 1.048738 24 1 0 -1.492541 -1.321652 -0.412129 25 1 0 -0.738959 -0.627859 2.479019 26 1 0 -0.813189 -2.251087 1.810672 27 1 0 1.563385 -1.420574 1.861990 28 35 0 1.215409 -2.089994 -0.579639 29 6 0 0.475668 1.068177 -1.835699 30 1 0 1.525715 1.203647 -2.102372 31 1 0 0.129434 0.136703 -2.290834 32 1 0 -0.084677 1.897380 -2.270396 33 1 0 0.353706 2.473785 1.366404 34 1 0 -0.006509 3.179333 -0.201340 35 1 0 2.427521 2.974658 -0.838987 36 1 0 2.248677 3.839833 0.679198 37 1 0 2.754824 1.795189 1.983462 38 1 0 4.049247 2.029234 0.811938 39 1 0 3.063588 0.451760 -0.754977 40 1 0 3.301710 -0.358978 0.793360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5323375 0.3698563 0.2642963 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 1643.4505303281 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= 7.23D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556292/Gau-18864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 -0.000004 -0.000075 Ang= 0.01 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) = -3157.51052730 A.U. after 7 cycles NFock= 7 Conv=0.59D-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 0.000001905 -0.000031481 -0.000025810 2 6 0.000001379 0.000007074 0.000004214 3 6 0.000001402 -0.000005534 0.000017525 4 6 0.000008930 0.000002038 -0.000066677 5 6 0.000008447 0.000016997 0.000072577 6 6 -0.000003875 0.000013681 -0.000001784 7 6 -0.000001760 0.000027867 0.000011043 8 6 -0.000009472 -0.000015753 -0.000014215 9 6 -0.000002878 0.000000571 -0.000000712 10 6 -0.000003955 -0.000004916 0.000005468 11 6 0.000008628 0.000001243 -0.000005171 12 1 -0.000001986 -0.000002950 0.000002100 13 1 -0.000001571 -0.000002436 0.000001735 14 6 -0.000001372 -0.000002443 -0.000002311 15 1 -0.000001090 -0.000003379 0.000000636 16 1 0.000001274 -0.000001876 -0.000001079 17 6 0.000002802 0.000003907 0.000002427 18 6 0.000004506 0.000013745 -0.000003160 19 1 0.000000943 -0.000004629 -0.000000967 20 1 -0.000000435 -0.000002407 0.000001768 21 1 -0.000003166 0.000000095 0.000002194 22 1 0.000001949 -0.000001635 0.000001917 23 1 0.000003738 -0.000003834 0.000002907 24 1 -0.000001042 0.000002786 0.000001326 25 1 0.000000676 -0.000001984 0.000005717 26 1 0.000004910 0.000010469 0.000004631 27 1 0.000004238 -0.000009119 -0.000002118 28 35 -0.000006772 -0.000017049 -0.000018496 29 6 -0.000011256 -0.000000772 -0.000012449 30 1 -0.000001114 0.000001327 0.000004124 31 1 0.000002239 -0.000000660 0.000000162 32 1 0.000000956 -0.000000838 -0.000000197 33 1 0.000001830 0.000000679 0.000005395 34 1 0.000001591 0.000000900 0.000006334 35 1 -0.000004143 0.000000141 -0.000002929 36 1 0.000001261 0.000000633 -0.000004626 37 1 0.000000609 0.000000112 0.000001152 38 1 -0.000004719 0.000002604 -0.000001011 39 1 -0.000005232 0.000003233 0.000006485 40 1 0.000001623 0.000003594 0.000001877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072577 RMS 0.000011552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048690 RMS 0.000004600 Search for a local minimum. Step number 15 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 15 DE= -3.68D-07 DEPred=-2.63D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 5.52D-03 DXMaxT set to 1.64D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00227 0.00300 0.00466 0.00484 0.00550 Eigenvalues --- 0.00594 0.00595 0.00848 0.00999 0.01584 Eigenvalues --- 0.01736 0.01927 0.02405 0.02600 0.03070 Eigenvalues --- 0.03181 0.03488 0.03598 0.03659 0.03739 Eigenvalues --- 0.04136 0.04198 0.04284 0.04445 0.04671 Eigenvalues --- 0.04710 0.04742 0.04805 0.04873 0.04900 Eigenvalues --- 0.05120 0.05349 0.05374 0.05421 0.05579 Eigenvalues --- 0.05618 0.05783 0.05843 0.05964 0.06463 Eigenvalues --- 0.06892 0.07776 0.07834 0.07888 0.07968 Eigenvalues --- 0.08046 0.08105 0.08180 0.08228 0.08285 Eigenvalues --- 0.08347 0.08420 0.08695 0.09499 0.10095 Eigenvalues --- 0.10569 0.11169 0.11937 0.12046 0.12393 Eigenvalues --- 0.13342 0.13968 0.15012 0.15421 0.15936 Eigenvalues --- 0.16142 0.16222 0.16378 0.17358 0.18537 Eigenvalues --- 0.18972 0.19978 0.20383 0.22527 0.23623 Eigenvalues --- 0.24838 0.26552 0.27116 0.27662 0.27855 Eigenvalues --- 0.28123 0.28301 0.28653 0.28747 0.28837 Eigenvalues --- 0.29084 0.29517 0.30050 0.31321 0.31594 Eigenvalues --- 0.31880 0.31887 0.31903 0.31912 0.31940 Eigenvalues --- 0.31958 0.31964 0.31980 0.32021 0.32023 Eigenvalues --- 0.32050 0.32074 0.32084 0.32102 0.32119 Eigenvalues --- 0.32148 0.32185 0.32197 0.32235 0.32290 Eigenvalues --- 0.32558 0.32920 0.33351 0.34619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.91961954D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25782 -0.21867 -0.07478 -0.00927 0.07204 RFO-DIIS coefs: -0.01591 -0.01152 0.00031 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025820 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94006 0.00001 0.00001 0.00003 0.00004 2.94010 R2 2.83959 0.00001 0.00003 -0.00001 0.00002 2.83961 R3 2.06804 -0.00001 -0.00002 -0.00001 -0.00003 2.06802 R4 2.06686 -0.00000 -0.00002 0.00000 -0.00001 2.06684 R5 2.88557 0.00000 0.00005 -0.00002 0.00003 2.88560 R6 2.07371 -0.00000 0.00001 -0.00000 0.00000 2.07371 R7 2.06814 -0.00000 -0.00001 0.00001 0.00000 2.06815 R8 2.88459 0.00001 0.00003 0.00002 0.00005 2.88463 R9 2.07193 -0.00000 -0.00001 0.00000 -0.00001 2.07192 R10 2.07139 -0.00000 -0.00002 0.00000 -0.00001 2.07137 R11 3.01594 -0.00005 -0.00020 -0.00003 -0.00023 3.01571 R12 2.07322 0.00000 0.00000 0.00000 0.00001 2.07322 R13 2.06935 0.00000 0.00003 -0.00000 0.00002 2.06938 R14 2.84828 0.00002 0.00003 0.00005 0.00008 2.84836 R15 2.99357 -0.00001 -0.00012 0.00007 -0.00005 2.99352 R16 2.94060 -0.00000 -0.00007 0.00008 0.00001 2.94061 R17 2.78888 0.00000 0.00002 -0.00002 -0.00000 2.78888 R18 4.45418 0.00001 0.00024 0.00001 0.00025 4.45444 R19 2.83912 -0.00000 -0.00006 0.00002 -0.00004 2.83908 R20 2.05985 -0.00000 -0.00002 0.00001 -0.00001 2.05984 R21 3.88266 0.00001 0.00008 0.00006 0.00014 3.88280 R22 2.89580 0.00000 -0.00002 0.00002 0.00001 2.89580 R23 2.08322 0.00000 0.00000 0.00001 0.00001 2.08323 R24 2.07038 -0.00000 -0.00001 0.00000 -0.00001 2.07037 R25 2.92097 0.00001 0.00001 0.00001 0.00003 2.92099 R26 2.91269 0.00001 0.00005 -0.00001 0.00004 2.91273 R27 2.07689 -0.00000 -0.00002 0.00001 -0.00001 2.07688 R28 2.91887 -0.00000 -0.00000 -0.00000 -0.00000 2.91887 R29 2.08011 -0.00000 0.00000 -0.00001 -0.00001 2.08011 R30 2.07256 0.00000 0.00001 0.00000 0.00001 2.07257 R31 2.07414 -0.00000 -0.00000 -0.00000 -0.00000 2.07414 R32 2.90358 -0.00000 -0.00000 -0.00001 -0.00001 2.90357 R33 2.07036 -0.00000 -0.00001 0.00000 -0.00000 2.07036 R34 2.07733 -0.00000 -0.00001 0.00001 -0.00001 2.07733 R35 2.89715 -0.00000 0.00002 -0.00002 0.00001 2.89715 R36 2.89706 0.00000 0.00002 -0.00001 0.00001 2.89707 R37 2.07712 -0.00000 -0.00001 0.00000 -0.00001 2.07711 R38 2.07018 -0.00000 -0.00001 0.00001 -0.00000 2.07017 R39 2.07924 -0.00000 -0.00000 -0.00001 -0.00001 2.07923 R40 2.07343 -0.00000 -0.00001 0.00001 -0.00000 2.07343 R41 2.06324 -0.00000 0.00000 -0.00001 -0.00001 2.06323 R42 2.06549 0.00000 -0.00001 0.00001 -0.00000 2.06549 R43 2.06190 0.00000 0.00000 0.00001 0.00001 2.06191 A1 1.92691 -0.00001 -0.00016 -0.00003 -0.00019 1.92672 A2 1.87620 0.00000 0.00001 -0.00000 0.00001 1.87621 A3 1.94222 0.00000 -0.00001 0.00001 0.00000 1.94222 A4 1.91348 0.00001 0.00010 0.00002 0.00012 1.91360 A5 1.92827 0.00000 -0.00001 0.00001 -0.00000 1.92826 A6 1.87518 -0.00000 0.00008 -0.00001 0.00007 1.87525 A7 1.91331 0.00000 -0.00002 0.00000 -0.00002 1.91329 A8 1.91930 0.00000 0.00002 -0.00000 0.00002 1.91932 A9 1.87628 -0.00000 0.00004 -0.00003 0.00002 1.87629 A10 1.92669 -0.00000 -0.00006 0.00003 -0.00003 1.92666 A11 1.96020 0.00000 0.00002 0.00002 0.00004 1.96024 A12 1.86688 -0.00000 -0.00000 -0.00002 -0.00002 1.86686 A13 1.91366 -0.00000 -0.00004 0.00001 -0.00003 1.91363 A14 1.92758 -0.00000 0.00001 -0.00004 -0.00003 1.92755 A15 1.92040 0.00000 -0.00002 0.00003 0.00002 1.92042 A16 1.94527 0.00000 0.00003 -0.00001 0.00002 1.94530 A17 1.89764 -0.00000 -0.00004 0.00003 -0.00001 1.89762 A18 1.85838 0.00000 0.00006 -0.00002 0.00004 1.85842 A19 2.02570 0.00001 0.00007 0.00002 0.00009 2.02579 A20 1.89464 -0.00000 -0.00003 -0.00004 -0.00006 1.89458 A21 1.95089 -0.00000 -0.00003 -0.00002 -0.00005 1.95084 A22 1.88599 0.00000 0.00002 0.00001 0.00004 1.88603 A23 1.83985 0.00000 0.00002 0.00003 0.00005 1.83990 A24 1.85885 -0.00000 -0.00006 -0.00002 -0.00008 1.85878 A25 1.82205 0.00001 -0.00001 0.00003 0.00003 1.82207 A26 1.85394 -0.00001 0.00003 0.00001 0.00004 1.85398 A27 1.89933 0.00000 0.00005 -0.00000 0.00004 1.89937 A28 2.00050 0.00000 0.00002 -0.00002 -0.00000 2.00050 A29 1.90467 -0.00001 -0.00011 -0.00000 -0.00011 1.90456 A30 1.97407 0.00001 0.00002 -0.00001 0.00001 1.97408 A31 2.08954 -0.00000 -0.00001 -0.00002 -0.00003 2.08951 A32 2.06062 0.00000 -0.00009 0.00006 -0.00003 2.06059 A33 1.78166 -0.00001 -0.00000 -0.00006 -0.00006 1.78160 A34 2.12094 -0.00000 0.00010 -0.00004 0.00006 2.12100 A35 1.99657 0.00001 0.00004 0.00006 0.00010 1.99666 A36 2.10340 -0.00000 -0.00010 0.00004 -0.00006 2.10333 A37 2.01092 -0.00001 -0.00008 0.00003 -0.00006 2.01086 A38 2.03313 0.00001 0.00016 -0.00006 0.00009 2.03323 A39 1.93403 0.00001 -0.00003 0.00012 0.00008 1.93411 A40 1.82379 -0.00001 -0.00001 -0.00012 -0.00013 1.82367 A41 1.97297 0.00000 -0.00003 0.00004 0.00001 1.97298 A42 1.84959 -0.00000 0.00001 -0.00008 -0.00007 1.84952 A43 1.90653 0.00001 0.00018 -0.00002 0.00016 1.90670 A44 1.91996 -0.00000 0.00001 -0.00006 -0.00005 1.91992 A45 1.95550 -0.00000 -0.00013 0.00008 -0.00005 1.95545 A46 1.85249 0.00000 -0.00005 0.00002 -0.00002 1.85247 A47 1.91789 0.00000 0.00013 -0.00004 0.00008 1.91797 A48 1.92438 0.00000 -0.00004 0.00006 0.00001 1.92440 A49 1.89167 -0.00000 0.00002 -0.00004 -0.00002 1.89165 A50 1.93771 -0.00000 -0.00005 0.00002 -0.00003 1.93768 A51 1.90904 0.00000 -0.00001 -0.00000 -0.00001 1.90903 A52 1.88219 -0.00000 -0.00004 0.00001 -0.00003 1.88215 A53 2.01697 0.00000 -0.00004 0.00007 0.00004 2.01700 A54 1.97771 -0.00000 0.00005 -0.00003 0.00002 1.97773 A55 1.83804 -0.00000 0.00004 -0.00005 -0.00000 1.83804 A56 1.92974 0.00000 -0.00002 -0.00002 -0.00004 1.92970 A57 1.83132 0.00000 0.00001 0.00001 0.00003 1.83135 A58 1.85357 0.00000 -0.00005 0.00001 -0.00004 1.85353 A59 1.92674 -0.00000 -0.00003 -0.00000 -0.00004 1.92671 A60 1.91592 -0.00000 0.00002 -0.00001 0.00001 1.91593 A61 1.94696 -0.00000 -0.00000 -0.00002 -0.00002 1.94693 A62 1.86336 -0.00000 -0.00002 0.00002 -0.00000 1.86336 A63 1.91024 0.00000 -0.00002 0.00001 -0.00001 1.91023 A64 1.89853 0.00000 0.00005 0.00001 0.00006 1.89859 A65 1.90866 -0.00000 -0.00003 0.00000 -0.00003 1.90863 A66 1.91136 -0.00000 -0.00001 -0.00000 -0.00002 1.91134 A67 1.94229 0.00000 0.00005 0.00000 0.00005 1.94234 A68 1.85894 0.00000 0.00002 -0.00002 0.00001 1.85895 A69 1.92794 0.00000 -0.00001 0.00001 -0.00000 1.92794 A70 1.91276 -0.00000 -0.00002 0.00000 -0.00002 1.91275 A71 1.93489 0.00000 0.00000 0.00003 0.00003 1.93491 A72 1.91209 0.00000 -0.00000 -0.00000 -0.00001 1.91208 A73 1.92818 -0.00000 -0.00003 0.00001 -0.00002 1.92816 A74 1.91181 -0.00000 0.00001 -0.00004 -0.00004 1.91177 A75 1.91618 0.00000 -0.00000 0.00002 0.00002 1.91620 A76 1.85916 0.00000 0.00002 -0.00001 0.00001 1.85918 A77 1.95799 -0.00000 -0.00003 -0.00000 -0.00003 1.95796 A78 1.90103 -0.00000 -0.00000 -0.00002 -0.00003 1.90101 A79 1.90576 -0.00000 0.00001 -0.00002 -0.00001 1.90575 A80 1.90722 0.00000 0.00001 0.00002 0.00003 1.90725 A81 1.92974 0.00000 -0.00001 0.00002 0.00001 1.92975 A82 1.85927 0.00000 0.00002 -0.00000 0.00002 1.85929 A83 1.95750 -0.00000 -0.00002 0.00000 -0.00002 1.95748 A84 1.92927 0.00000 0.00001 0.00003 0.00005 1.92932 A85 1.91718 -0.00000 -0.00008 0.00005 -0.00003 1.91715 A86 1.88461 0.00000 0.00006 -0.00002 0.00004 1.88465 A87 1.87791 -0.00000 -0.00001 -0.00003 -0.00004 1.87787 A88 1.89555 -0.00000 0.00004 -0.00004 -0.00001 1.89554 D1 -0.95756 -0.00000 -0.00023 -0.00008 -0.00031 -0.95787 D2 1.16375 -0.00000 -0.00030 -0.00004 -0.00034 1.16340 D3 -3.09294 -0.00001 -0.00027 -0.00008 -0.00035 -3.09329 D4 1.12896 -0.00000 -0.00019 -0.00008 -0.00026 1.12870 D5 -3.03291 0.00000 -0.00026 -0.00004 -0.00030 -3.03321 D6 -1.00641 -0.00000 -0.00022 -0.00008 -0.00030 -1.00672 D7 -3.10538 0.00000 -0.00009 -0.00008 -0.00017 -3.10556 D8 -0.98407 0.00000 -0.00016 -0.00004 -0.00021 -0.98428 D9 1.04243 0.00000 -0.00013 -0.00009 -0.00021 1.04221 D10 0.96236 0.00000 0.00023 0.00005 0.00028 0.96264 D11 -2.01536 0.00000 0.00024 0.00004 0.00028 -2.01508 D12 -3.09579 0.00000 0.00028 0.00005 0.00033 -3.09546 D13 -1.10148 0.00000 0.00025 0.00006 0.00030 -1.10118 D14 2.20398 0.00000 0.00025 0.00005 0.00030 2.20428 D15 1.12356 0.00001 0.00030 0.00006 0.00036 1.12391 D16 3.11828 -0.00000 0.00010 0.00005 0.00015 3.11843 D17 0.14056 -0.00000 0.00010 0.00005 0.00015 0.14071 D18 -0.93987 0.00000 0.00014 0.00006 0.00020 -0.93966 D19 0.99866 0.00000 0.00009 0.00001 0.00010 0.99876 D20 -1.15157 0.00000 0.00007 0.00004 0.00011 -1.15146 D21 3.08498 0.00000 0.00001 0.00007 0.00007 3.08505 D22 -1.11821 0.00000 0.00011 -0.00001 0.00010 -1.11810 D23 3.01475 -0.00000 0.00009 0.00002 0.00012 3.01487 D24 0.96811 -0.00000 0.00003 0.00005 0.00008 0.96819 D25 3.08322 0.00000 0.00014 -0.00002 0.00013 3.08335 D26 0.93299 0.00000 0.00012 0.00002 0.00014 0.93313 D27 -1.11365 -0.00000 0.00006 0.00004 0.00010 -1.11355 D28 -1.01317 0.00000 0.00008 0.00008 0.00016 -1.01301 D29 1.11411 0.00000 0.00014 0.00008 0.00022 1.11433 D30 -3.12389 -0.00000 0.00003 0.00003 0.00006 -3.12383 D31 1.12659 -0.00000 0.00008 0.00003 0.00011 1.12670 D32 -3.02932 0.00000 0.00014 0.00003 0.00017 -3.02914 D33 -0.98412 -0.00000 0.00004 -0.00002 0.00002 -0.98411 D34 -3.11339 0.00000 0.00015 0.00002 0.00016 -3.11323 D35 -0.98612 0.00000 0.00020 0.00002 0.00023 -0.98589 D36 1.05908 -0.00000 0.00010 -0.00003 0.00007 1.05914 D37 0.88138 -0.00000 -0.00008 -0.00009 -0.00017 0.88121 D38 3.00210 -0.00000 -0.00005 -0.00009 -0.00014 3.00197 D39 -1.15053 0.00000 0.00003 -0.00010 -0.00008 -1.15060 D40 -1.25047 -0.00000 -0.00011 -0.00007 -0.00018 -1.25065 D41 0.87025 -0.00000 -0.00008 -0.00007 -0.00015 0.87010 D42 3.00080 0.00000 -0.00001 -0.00008 -0.00008 3.00072 D43 3.05054 -0.00000 -0.00006 -0.00007 -0.00013 3.05041 D44 -1.11192 -0.00000 -0.00003 -0.00007 -0.00010 -1.11202 D45 1.01863 0.00000 0.00004 -0.00008 -0.00004 1.01859 D46 -0.86740 -0.00000 -0.00010 0.00002 -0.00008 -0.86748 D47 2.10450 -0.00000 -0.00012 0.00003 -0.00009 2.10441 D48 -2.98920 0.00000 -0.00013 0.00007 -0.00006 -2.98926 D49 -2.88812 -0.00000 -0.00014 -0.00000 -0.00015 -2.88827 D50 0.08378 -0.00000 -0.00017 0.00001 -0.00015 0.08363 D51 1.27326 0.00001 -0.00017 0.00005 -0.00012 1.27314 D52 1.16079 -0.00000 -0.00010 0.00003 -0.00007 1.16072 D53 -2.15049 -0.00000 -0.00012 0.00004 -0.00008 -2.15057 D54 -0.96101 0.00000 -0.00012 0.00008 -0.00004 -0.96105 D55 -2.49152 0.00000 0.00027 -0.00002 0.00026 -2.49126 D56 1.53908 -0.00000 0.00029 -0.00002 0.00027 1.53935 D57 -0.47954 0.00000 0.00030 0.00001 0.00031 -0.47923 D58 -0.48931 0.00000 0.00029 0.00002 0.00031 -0.48900 D59 -2.74189 0.00000 0.00031 0.00001 0.00033 -2.74157 D60 1.52267 0.00000 0.00032 0.00004 0.00036 1.52304 D61 1.70937 -0.00000 0.00018 -0.00001 0.00017 1.70954 D62 -0.54321 -0.00000 0.00020 -0.00001 0.00018 -0.54302 D63 -2.56183 -0.00000 0.00021 0.00002 0.00022 -2.56161 D64 1.13285 -0.00000 -0.00047 0.00001 -0.00046 1.13239 D65 -3.04611 0.00000 -0.00040 0.00001 -0.00039 -3.04650 D66 -0.95463 0.00000 -0.00040 0.00001 -0.00038 -0.95501 D67 -0.84539 -0.00000 -0.00043 -0.00002 -0.00046 -0.84584 D68 1.25884 -0.00000 -0.00036 -0.00002 -0.00038 1.25846 D69 -2.93286 -0.00000 -0.00036 -0.00002 -0.00038 -2.93324 D70 -3.09439 -0.00000 -0.00039 0.00001 -0.00038 -3.09477 D71 -0.99016 0.00000 -0.00031 0.00001 -0.00030 -0.99047 D72 1.10132 0.00000 -0.00031 0.00001 -0.00030 1.10102 D73 2.83845 -0.00000 -0.00003 -0.00003 -0.00005 2.83839 D74 0.25191 -0.00000 -0.00001 -0.00003 -0.00003 0.25188 D75 -0.13617 -0.00000 -0.00001 -0.00004 -0.00005 -0.13621 D76 -2.72270 -0.00000 0.00001 -0.00004 -0.00003 -2.72273 D77 0.58036 0.00000 0.00008 0.00002 0.00010 0.58046 D78 -1.52384 0.00000 0.00007 0.00012 0.00019 -1.52364 D79 2.77034 0.00000 0.00003 0.00014 0.00017 2.77052 D80 -3.12301 -0.00000 -0.00002 0.00005 0.00003 -3.12298 D81 1.05598 0.00000 -0.00003 0.00015 0.00013 1.05610 D82 -0.93303 -0.00000 -0.00006 0.00017 0.00011 -0.93292 D83 -1.04171 -0.00000 0.00006 -0.00006 -0.00000 -1.04171 D84 3.13727 -0.00000 0.00005 0.00005 0.00009 3.13737 D85 1.14827 -0.00000 0.00001 0.00007 0.00007 1.14834 D86 -0.94793 0.00000 -0.00006 0.00008 0.00002 -0.94792 D87 -3.08936 0.00000 -0.00005 0.00004 -0.00001 -3.08936 D88 1.13734 0.00000 0.00001 0.00002 0.00004 1.13737 D89 1.11570 -0.00000 -0.00005 -0.00004 -0.00009 1.11561 D90 -1.02573 -0.00000 -0.00004 -0.00007 -0.00011 -1.02584 D91 -3.08222 -0.00000 0.00002 -0.00009 -0.00007 -3.08229 D92 -3.11129 -0.00001 -0.00018 0.00000 -0.00018 -3.11146 D93 1.03048 -0.00000 -0.00017 -0.00003 -0.00020 1.03028 D94 -1.02601 -0.00000 -0.00011 -0.00005 -0.00015 -1.02617 D95 0.92081 -0.00000 -0.00016 -0.00008 -0.00024 0.92057 D96 -3.08654 -0.00000 -0.00014 -0.00008 -0.00023 -3.08677 D97 -1.09500 -0.00000 -0.00020 -0.00007 -0.00027 -1.09528 D98 3.05434 -0.00000 -0.00016 -0.00002 -0.00019 3.05415 D99 -0.95301 -0.00000 -0.00015 -0.00003 -0.00017 -0.95318 D100 1.03853 -0.00000 -0.00021 -0.00001 -0.00022 1.03831 D101 -1.15382 -0.00000 -0.00025 -0.00000 -0.00025 -1.15408 D102 1.12201 -0.00000 -0.00024 -0.00000 -0.00024 1.12178 D103 3.11355 -0.00000 -0.00030 0.00001 -0.00029 3.11327 D104 3.09056 0.00000 0.00023 -0.00005 0.00018 3.09073 D105 0.97682 0.00000 0.00024 -0.00006 0.00017 0.97700 D106 -1.04707 0.00000 0.00020 -0.00004 0.00017 -1.04691 D107 0.96081 -0.00000 0.00013 -0.00005 0.00008 0.96089 D108 -1.15293 -0.00000 0.00014 -0.00006 0.00008 -1.15285 D109 3.10636 0.00000 0.00011 -0.00003 0.00007 3.10643 D110 -1.13030 -0.00000 0.00020 -0.00006 0.00014 -1.13016 D111 3.03915 -0.00000 0.00021 -0.00007 0.00013 3.03929 D112 1.01526 0.00000 0.00017 -0.00005 0.00012 1.01538 D113 -0.88763 0.00000 -0.00003 0.00011 0.00007 -0.88756 D114 1.16188 0.00000 -0.00006 0.00012 0.00006 1.16194 D115 -3.01558 0.00000 0.00001 0.00011 0.00012 -3.01546 D116 3.09918 0.00000 -0.00001 0.00005 0.00005 3.09923 D117 -1.13449 -0.00000 -0.00003 0.00007 0.00003 -1.13446 D118 0.97123 0.00000 0.00004 0.00005 0.00010 0.97133 D119 1.12176 -0.00000 0.00001 0.00004 0.00005 1.12182 D120 -3.11191 -0.00000 -0.00001 0.00005 0.00004 -3.11187 D121 -1.00619 -0.00000 0.00006 0.00004 0.00011 -1.00608 D122 -3.11713 -0.00000 0.00008 -0.00006 0.00002 -3.11711 D123 1.13513 0.00000 0.00008 -0.00004 0.00004 1.13517 D124 -0.98237 0.00000 0.00008 -0.00004 0.00004 -0.98233 D125 1.02860 0.00000 0.00014 -0.00005 0.00009 1.02869 D126 -1.00232 0.00000 0.00014 -0.00003 0.00011 -1.00221 D127 -3.11982 0.00000 0.00013 -0.00003 0.00010 -3.11972 D128 -1.00127 -0.00000 0.00014 -0.00008 0.00006 -1.00121 D129 -3.03218 0.00000 0.00014 -0.00006 0.00008 -3.03211 D130 1.13350 0.00000 0.00014 -0.00006 0.00007 1.13358 D131 0.96745 -0.00000 -0.00009 -0.00001 -0.00011 0.96734 D132 -1.14455 0.00000 -0.00010 0.00003 -0.00007 -1.14462 D133 3.09571 0.00000 -0.00011 0.00004 -0.00007 3.09564 D134 3.09104 -0.00000 -0.00010 -0.00000 -0.00011 3.09093 D135 0.97904 0.00000 -0.00011 0.00004 -0.00007 0.97897 D136 -1.06389 0.00000 -0.00012 0.00005 -0.00007 -1.06396 D137 -1.14923 -0.00000 -0.00010 -0.00001 -0.00011 -1.14934 D138 3.02196 0.00000 -0.00010 0.00003 -0.00007 3.02188 D139 0.97903 0.00000 -0.00011 0.00004 -0.00008 0.97896 D140 -0.96327 0.00000 -0.00000 0.00007 0.00007 -0.96320 D141 1.14690 -0.00000 -0.00002 0.00006 0.00004 1.14694 D142 -3.09524 0.00000 0.00001 0.00008 0.00009 -3.09515 D143 1.14889 0.00000 0.00000 0.00005 0.00005 1.14894 D144 -3.02413 -0.00000 -0.00002 0.00004 0.00002 -3.02411 D145 -0.98308 0.00000 0.00001 0.00006 0.00008 -0.98301 D146 -3.09854 0.00000 0.00003 0.00003 0.00006 -3.09848 D147 -0.98837 -0.00000 0.00002 0.00001 0.00003 -0.98834 D148 1.05268 0.00000 0.00005 0.00004 0.00008 1.05276 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001024 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-2.885822D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5558 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5026 -DE/DX = 0.0 ! ! R3 R(1,39) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,40) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.527 -DE/DX = 0.0 ! ! R6 R(2,37) 1.0974 -DE/DX = 0.0 ! ! R7 R(2,38) 1.0944 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5265 -DE/DX = 0.0 ! ! R9 R(3,35) 1.0964 -DE/DX = 0.0 ! ! R10 R(3,36) 1.0961 -DE/DX = 0.0 ! ! R11 R(4,5) 1.596 -DE/DX = 0.0 ! ! R12 R(4,33) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,34) 1.0951 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5072 -DE/DX = 0.0 ! ! R15 R(5,10) 1.5841 -DE/DX = 0.0 ! ! R16 R(5,29) 1.5561 -DE/DX = 0.0 ! ! R17 R(6,7) 1.4758 -DE/DX = 0.0 ! ! R18 R(6,28) 2.3571 -DE/DX = 0.0 ! ! R19 R(7,8) 1.5024 -DE/DX = 0.0 ! ! R20 R(7,27) 1.09 -DE/DX = 0.0 ! ! R21 R(7,28) 2.0546 -DE/DX = 0.0 ! ! R22 R(8,9) 1.5324 -DE/DX = 0.0 ! ! R23 R(8,25) 1.1024 -DE/DX = 0.0 ! ! R24 R(8,26) 1.0956 -DE/DX = 0.0 ! ! R25 R(9,10) 1.5457 -DE/DX = 0.0 ! ! R26 R(9,18) 1.5413 -DE/DX = 0.0 ! ! R27 R(9,24) 1.099 -DE/DX = 0.0 ! ! R28 R(10,11) 1.5446 -DE/DX = 0.0 ! ! R29 R(10,23) 1.1007 -DE/DX = 0.0 ! ! R30 R(11,12) 1.0968 -DE/DX = 0.0 ! ! R31 R(11,13) 1.0976 -DE/DX = 0.0 ! ! R32 R(11,14) 1.5365 -DE/DX = 0.0 ! ! R33 R(14,15) 1.0956 -DE/DX = 0.0 ! ! R34 R(14,16) 1.0993 -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) 1.0955 -DE/DX = 0.0 ! ! R39 R(18,19) 1.1003 -DE/DX = 0.0 ! ! R40 R(18,20) 1.0972 -DE/DX = 0.0 ! ! R41 R(29,30) 1.0918 -DE/DX = 0.0 ! ! R42 R(29,31) 1.093 -DE/DX = 0.0 ! ! R43 R(29,32) 1.0911 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.4036 -DE/DX = 0.0 ! ! A2 A(2,1,39) 107.4982 -DE/DX = 0.0 ! ! A3 A(2,1,40) 111.2809 -DE/DX = 0.0 ! ! A4 A(6,1,39) 109.6343 -DE/DX = 0.0 ! ! A5 A(6,1,40) 110.4816 -DE/DX = 0.0 ! ! A6 A(39,1,40) 107.4402 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6244 -DE/DX = 0.0 ! ! A8 A(1,2,37) 109.968 -DE/DX = 0.0 ! ! A9 A(1,2,38) 107.5027 -DE/DX = 0.0 ! ! A10 A(3,2,37) 110.391 -DE/DX = 0.0 ! ! A11 A(3,2,38) 112.3115 -DE/DX = 0.0 ! ! A12 A(37,2,38) 106.9646 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.6449 -DE/DX = 0.0 ! ! A14 A(2,3,35) 110.4425 -DE/DX = 0.0 ! ! A15 A(2,3,36) 110.031 -DE/DX = 0.0 ! ! A16 A(4,3,35) 111.4559 -DE/DX = 0.0 ! ! A17 A(4,3,36) 108.7266 -DE/DX = 0.0 ! ! A18 A(35,3,36) 106.4775 -DE/DX = 0.0 ! ! A19 A(3,4,5) 116.0641 -DE/DX = 0.0 ! ! A20 A(3,4,33) 108.555 -DE/DX = 0.0 ! ! A21 A(3,4,34) 111.7775 -DE/DX = 0.0 ! ! A22 A(5,4,33) 108.0595 -DE/DX = 0.0 ! ! A23 A(5,4,34) 105.4157 -DE/DX = 0.0 ! ! A24 A(33,4,34) 106.5045 -DE/DX = 0.0 ! ! A25 A(4,5,6) 104.3956 -DE/DX = 0.0 ! ! A26 A(4,5,10) 106.2229 -DE/DX = 0.0 ! ! A27 A(4,5,29) 108.8236 -DE/DX = 0.0 ! ! A28 A(6,5,10) 114.6203 -DE/DX = 0.0 ! ! A29 A(6,5,29) 109.1296 -DE/DX = 0.0 ! ! A30 A(10,5,29) 113.1057 -DE/DX = 0.0 ! ! A31 A(1,6,5) 119.7216 -DE/DX = 0.0 ! ! A32 A(1,6,7) 118.0649 -DE/DX = 0.0 ! ! A33 A(1,6,28) 102.0818 -DE/DX = 0.0 ! ! A34 A(5,6,7) 121.5209 -DE/DX = 0.0 ! ! A35 A(5,6,28) 114.3948 -DE/DX = 0.0 ! ! A36 A(6,7,8) 120.5157 -DE/DX = 0.0 ! ! A37 A(6,7,27) 115.2173 -DE/DX = 0.0 ! ! A38 A(8,7,27) 116.49 -DE/DX = 0.0 ! ! A39 A(8,7,28) 110.8117 -DE/DX = 0.0 ! ! A40 A(27,7,28) 104.4956 -DE/DX = 0.0 ! ! A41 A(7,8,9) 113.0429 -DE/DX = 0.0 ! ! A42 A(7,8,25) 105.9735 -DE/DX = 0.0 ! ! A43 A(7,8,26) 109.2363 -DE/DX = 0.0 ! ! A44 A(9,8,25) 110.0058 -DE/DX = 0.0 ! ! A45 A(9,8,26) 112.042 -DE/DX = 0.0 ! ! A46 A(25,8,26) 106.1396 -DE/DX = 0.0 ! ! A47 A(8,9,10) 109.8868 -DE/DX = 0.0 ! ! A48 A(8,9,18) 110.259 -DE/DX = 0.0 ! ! A49 A(8,9,24) 108.3847 -DE/DX = 0.0 ! ! A50 A(10,9,18) 111.0227 -DE/DX = 0.0 ! ! A51 A(10,9,24) 109.3799 -DE/DX = 0.0 ! ! A52 A(18,9,24) 107.8413 -DE/DX = 0.0 ! ! A53 A(5,10,9) 115.5636 -DE/DX = 0.0 ! ! A54 A(5,10,11) 113.3146 -DE/DX = 0.0 ! ! A55 A(5,10,23) 105.3121 -DE/DX = 0.0 ! ! A56 A(9,10,11) 110.566 -DE/DX = 0.0 ! ! A57 A(9,10,23) 104.9268 -DE/DX = 0.0 ! ! A58 A(11,10,23) 106.2016 -DE/DX = 0.0 ! ! A59 A(10,11,12) 110.3942 -DE/DX = 0.0 ! ! A60 A(10,11,13) 109.774 -DE/DX = 0.0 ! ! A61 A(10,11,14) 111.5526 -DE/DX = 0.0 ! ! A62 A(12,11,13) 106.7629 -DE/DX = 0.0 ! ! A63 A(12,11,14) 109.4485 -DE/DX = 0.0 ! ! A64 A(13,11,14) 108.7777 -DE/DX = 0.0 ! ! A65 A(11,14,15) 109.3581 -DE/DX = 0.0 ! ! A66 A(11,14,16) 109.5127 -DE/DX = 0.0 ! ! A67 A(11,14,17) 111.2849 -DE/DX = 0.0 ! ! A68 A(15,14,16) 106.5095 -DE/DX = 0.0 ! ! A69 A(15,14,17) 110.4628 -DE/DX = 0.0 ! ! A70 A(16,14,17) 109.5933 -DE/DX = 0.0 ! ! A71 A(14,17,18) 110.8607 -DE/DX = 0.0 ! ! A72 A(14,17,21) 109.5544 -DE/DX = 0.0 ! ! A73 A(14,17,22) 110.4764 -DE/DX = 0.0 ! ! A74 A(18,17,21) 109.5387 -DE/DX = 0.0 ! ! A75 A(18,17,22) 109.7888 -DE/DX = 0.0 ! ! A76 A(21,17,22) 106.5223 -DE/DX = 0.0 ! ! A77 A(9,18,17) 112.1846 -DE/DX = 0.0 ! ! A78 A(9,18,19) 108.9213 -DE/DX = 0.0 ! ! A79 A(9,18,20) 109.1922 -DE/DX = 0.0 ! ! A80 A(17,18,19) 109.2757 -DE/DX = 0.0 ! ! A81 A(17,18,20) 110.5657 -DE/DX = 0.0 ! ! A82 A(19,18,20) 106.5281 -DE/DX = 0.0 ! ! A83 A(5,29,30) 112.1566 -DE/DX = 0.0 ! ! A84 A(5,29,31) 110.5392 -DE/DX = 0.0 ! ! A85 A(5,29,32) 109.8463 -DE/DX = 0.0 ! ! A86 A(30,29,31) 107.9801 -DE/DX = 0.0 ! ! A87 A(30,29,32) 107.5961 -DE/DX = 0.0 ! ! A88 A(31,29,32) 108.6069 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.8644 -DE/DX = 0.0 ! ! D2 D(6,1,2,37) 66.6778 -DE/DX = 0.0 ! ! D3 D(6,1,2,38) -177.2125 -DE/DX = 0.0 ! ! D4 D(39,1,2,3) 64.6849 -DE/DX = 0.0 ! ! D5 D(39,1,2,37) -173.773 -DE/DX = 0.0 ! ! D6 D(39,1,2,38) -57.6632 -DE/DX = 0.0 ! ! D7 D(40,1,2,3) -177.9253 -DE/DX = 0.0 ! ! D8 D(40,1,2,37) -56.3831 -DE/DX = 0.0 ! ! D9 D(40,1,2,38) 59.7267 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.139 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -115.4717 -DE/DX = 0.0 ! ! D12 D(2,1,6,28) -177.3755 -DE/DX = 0.0 ! ! D13 D(39,1,6,5) -63.1104 -DE/DX = 0.0 ! ! D14 D(39,1,6,7) 126.2789 -DE/DX = 0.0 ! ! D15 D(39,1,6,28) 64.3751 -DE/DX = 0.0 ! ! D16 D(40,1,6,5) 178.6643 -DE/DX = 0.0 ! ! D17 D(40,1,6,7) 8.0535 -DE/DX = 0.0 ! ! D18 D(40,1,6,28) -53.8503 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 57.2192 -DE/DX = 0.0 ! ! D20 D(1,2,3,35) -65.9799 -DE/DX = 0.0 ! ! D21 D(1,2,3,36) 176.7563 -DE/DX = 0.0 ! ! D22 D(37,2,3,4) -64.0684 -DE/DX = 0.0 ! ! D23 D(37,2,3,35) 172.7325 -DE/DX = 0.0 ! ! D24 D(37,2,3,36) 55.4687 -DE/DX = 0.0 ! ! D25 D(38,2,3,4) 176.6555 -DE/DX = 0.0 ! ! D26 D(38,2,3,35) 53.4564 -DE/DX = 0.0 ! ! D27 D(38,2,3,36) -63.8073 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -58.0504 -DE/DX = 0.0 ! ! D29 D(2,3,4,33) 63.8336 -DE/DX = 0.0 ! ! D30 D(2,3,4,34) -178.9855 -DE/DX = 0.0 ! ! D31 D(35,3,4,5) 64.5489 -DE/DX = 0.0 ! ! D32 D(35,3,4,33) -173.5671 -DE/DX = 0.0 ! ! D33 D(35,3,4,34) -56.3861 -DE/DX = 0.0 ! ! D34 D(36,3,4,5) -178.3844 -DE/DX = 0.0 ! ! D35 D(36,3,4,33) -56.5004 -DE/DX = 0.0 ! ! D36 D(36,3,4,34) 60.6805 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 50.4994 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) 172.0079 -DE/DX = 0.0 ! ! D39 D(3,4,5,29) -65.9203 -DE/DX = 0.0 ! ! D40 D(33,4,5,6) -71.6469 -DE/DX = 0.0 ! ! D41 D(33,4,5,10) 49.8617 -DE/DX = 0.0 ! ! D42 D(33,4,5,29) 171.9334 -DE/DX = 0.0 ! ! D43 D(34,4,5,6) 174.7829 -DE/DX = 0.0 ! ! D44 D(34,4,5,10) -63.7086 -DE/DX = 0.0 ! ! D45 D(34,4,5,29) 58.3631 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -49.6983 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) 120.5792 -DE/DX = 0.0 ! ! D48 D(4,5,6,28) -171.2688 -DE/DX = 0.0 ! ! D49 D(10,5,6,1) -165.4772 -DE/DX = 0.0 ! ! D50 D(10,5,6,7) 4.8003 -DE/DX = 0.0 ! ! D51 D(10,5,6,28) 72.9523 -DE/DX = 0.0 ! ! D52 D(29,5,6,1) 66.5086 -DE/DX = 0.0 ! ! D53 D(29,5,6,7) -123.2139 -DE/DX = 0.0 ! ! D54 D(29,5,6,28) -55.0618 -DE/DX = 0.0 ! ! D55 D(4,5,10,9) -142.7536 -DE/DX = 0.0 ! ! D56 D(4,5,10,11) 88.183 -DE/DX = 0.0 ! ! D57 D(4,5,10,23) -27.4755 -DE/DX = 0.0 ! ! D58 D(6,5,10,9) -28.0354 -DE/DX = 0.0 ! ! D59 D(6,5,10,11) -157.0988 -DE/DX = 0.0 ! ! D60 D(6,5,10,23) 87.2427 -DE/DX = 0.0 ! ! D61 D(29,5,10,9) 97.9399 -DE/DX = 0.0 ! ! D62 D(29,5,10,11) -31.1235 -DE/DX = 0.0 ! ! D63 D(29,5,10,23) -146.782 -DE/DX = 0.0 ! ! D64 D(4,5,29,30) 64.9073 -DE/DX = 0.0 ! ! D65 D(4,5,29,31) -174.5294 -DE/DX = 0.0 ! ! D66 D(4,5,29,32) -54.6962 -DE/DX = 0.0 ! ! D67 D(6,5,29,30) -48.437 -DE/DX = 0.0 ! ! D68 D(6,5,29,31) 72.1263 -DE/DX = 0.0 ! ! D69 D(6,5,29,32) -168.0405 -DE/DX = 0.0 ! ! D70 D(10,5,29,30) -177.2955 -DE/DX = 0.0 ! ! D71 D(10,5,29,31) -56.7321 -DE/DX = 0.0 ! ! D72 D(10,5,29,32) 63.1011 -DE/DX = 0.0 ! ! D73 D(1,6,7,8) 162.6311 -DE/DX = 0.0 ! ! D74 D(1,6,7,27) 14.4335 -DE/DX = 0.0 ! ! D75 D(5,6,7,8) -7.8018 -DE/DX = 0.0 ! ! D76 D(5,6,7,27) -155.9994 -DE/DX = 0.0 ! ! D77 D(6,7,8,9) 33.2524 -DE/DX = 0.0 ! ! D78 D(6,7,8,25) -87.3093 -DE/DX = 0.0 ! ! D79 D(6,7,8,26) 158.729 -DE/DX = 0.0 ! ! D80 D(27,7,8,9) -178.9353 -DE/DX = 0.0 ! ! D81 D(27,7,8,25) 60.5029 -DE/DX = 0.0 ! ! D82 D(27,7,8,26) -53.4588 -DE/DX = 0.0 ! ! D83 D(28,7,8,9) -59.6857 -DE/DX = 0.0 ! ! D84 D(28,7,8,25) 179.7525 -DE/DX = 0.0 ! ! D85 D(28,7,8,26) 65.7908 -DE/DX = 0.0 ! ! D86 D(7,8,9,10) -54.3127 -DE/DX = 0.0 ! ! D87 D(7,8,9,18) -177.0071 -DE/DX = 0.0 ! ! D88 D(7,8,9,24) 65.1646 -DE/DX = 0.0 ! ! D89 D(25,8,9,10) 63.9247 -DE/DX = 0.0 ! ! D90 D(25,8,9,18) -58.7697 -DE/DX = 0.0 ! ! D91 D(25,8,9,24) -176.598 -DE/DX = 0.0 ! ! D92 D(26,8,9,10) -178.2636 -DE/DX = 0.0 ! ! D93 D(26,8,9,18) 59.042 -DE/DX = 0.0 ! ! D94 D(26,8,9,24) -58.7863 -DE/DX = 0.0 ! ! D95 D(8,9,10,5) 52.7584 -DE/DX = 0.0 ! ! D96 D(8,9,10,11) -176.8458 -DE/DX = 0.0 ! ! D97 D(8,9,10,23) -62.7391 -DE/DX = 0.0 ! ! D98 D(18,9,10,5) 175.0007 -DE/DX = 0.0 ! ! D99 D(18,9,10,11) -54.6035 -DE/DX = 0.0 ! ! D100 D(18,9,10,23) 59.5032 -DE/DX = 0.0 ! ! D101 D(24,9,10,5) -66.1091 -DE/DX = 0.0 ! ! D102 D(24,9,10,11) 64.2867 -DE/DX = 0.0 ! ! D103 D(24,9,10,23) 178.3934 -DE/DX = 0.0 ! ! D104 D(8,9,18,17) 177.076 -DE/DX = 0.0 ! ! D105 D(8,9,18,19) 55.9679 -DE/DX = 0.0 ! ! D106 D(8,9,18,20) -59.9928 -DE/DX = 0.0 ! ! D107 D(10,9,18,17) 55.0502 -DE/DX = 0.0 ! ! D108 D(10,9,18,19) -66.0579 -DE/DX = 0.0 ! ! D109 D(10,9,18,20) 177.9814 -DE/DX = 0.0 ! ! D110 D(24,9,18,17) -64.7614 -DE/DX = 0.0 ! ! D111 D(24,9,18,19) 174.1306 -DE/DX = 0.0 ! ! D112 D(24,9,18,20) 58.1699 -DE/DX = 0.0 ! ! D113 D(5,10,11,12) -50.8576 -DE/DX = 0.0 ! ! D114 D(5,10,11,13) 66.5707 -DE/DX = 0.0 ! ! D115 D(5,10,11,14) -172.7802 -DE/DX = 0.0 ! ! D116 D(9,10,11,12) 177.5701 -DE/DX = 0.0 ! ! D117 D(9,10,11,13) -65.0016 -DE/DX = 0.0 ! ! D118 D(9,10,11,14) 55.6475 -DE/DX = 0.0 ! ! D119 D(23,10,11,12) 64.2721 -DE/DX = 0.0 ! ! D120 D(23,10,11,13) -178.2995 -DE/DX = 0.0 ! ! D121 D(23,10,11,14) -57.6504 -DE/DX = 0.0 ! ! D122 D(10,11,14,15) -178.5986 -DE/DX = 0.0 ! ! D123 D(10,11,14,16) 65.0384 -DE/DX = 0.0 ! ! D124 D(10,11,14,17) -56.2854 -DE/DX = 0.0 ! ! D125 D(12,11,14,15) 58.9345 -DE/DX = 0.0 ! ! D126 D(12,11,14,16) -57.4286 -DE/DX = 0.0 ! ! D127 D(12,11,14,17) -178.7524 -DE/DX = 0.0 ! ! D128 D(13,11,14,15) -57.3683 -DE/DX = 0.0 ! ! D129 D(13,11,14,16) -173.7313 -DE/DX = 0.0 ! ! D130 D(13,11,14,17) 64.9449 -DE/DX = 0.0 ! ! D131 D(11,14,17,18) 55.4306 -DE/DX = 0.0 ! ! D132 D(11,14,17,21) -65.578 -DE/DX = 0.0 ! ! D133 D(11,14,17,22) 177.3712 -DE/DX = 0.0 ! ! D134 D(15,14,17,18) 177.1033 -DE/DX = 0.0 ! ! D135 D(15,14,17,21) 56.0947 -DE/DX = 0.0 ! ! D136 D(15,14,17,22) -60.9561 -DE/DX = 0.0 ! ! D137 D(16,14,17,18) -65.8462 -DE/DX = 0.0 ! ! D138 D(16,14,17,21) 173.1453 -DE/DX = 0.0 ! ! D139 D(16,14,17,22) 56.0945 -DE/DX = 0.0 ! ! D140 D(14,17,18,9) -55.1914 -DE/DX = 0.0 ! ! D141 D(14,17,18,19) 65.7124 -DE/DX = 0.0 ! ! D142 D(14,17,18,20) -177.3443 -DE/DX = 0.0 ! ! D143 D(21,17,18,9) 65.8264 -DE/DX = 0.0 ! ! D144 D(21,17,18,19) -173.2698 -DE/DX = 0.0 ! ! D145 D(21,17,18,20) -56.3265 -DE/DX = 0.0 ! ! D146 D(22,17,18,9) -177.5332 -DE/DX = 0.0 ! ! D147 D(22,17,18,19) -56.6293 -DE/DX = 0.0 ! ! D148 D(22,17,18,20) 60.3139 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183362 -0.131315 -0.144317 2 6 0 -0.069997 -0.005674 1.385577 3 6 0 1.260489 0.176041 2.112519 4 6 0 1.983195 1.402341 1.561199 5 6 0 2.291048 1.389762 -0.004746 6 6 0 0.969444 1.047928 -0.643725 7 6 0 0.319307 1.958465 -1.606151 8 6 0 0.871395 3.334885 -1.846705 9 6 0 2.397794 3.398253 -1.727090 10 6 0 2.841949 2.832130 -0.359081 11 6 0 4.371791 2.960905 -0.189409 12 1 0 4.678565 2.598200 0.799125 13 1 0 4.881813 2.331389 -0.929876 14 6 0 4.839343 4.413473 -0.369142 15 1 0 5.929149 4.459517 -0.266597 16 1 0 4.423250 5.035438 0.436114 17 6 0 4.404749 4.973863 -1.728369 18 6 0 2.887823 4.847991 -1.911002 19 1 0 2.379074 5.492226 -1.178357 20 1 0 2.588013 5.206898 -2.903562 21 1 0 4.918359 4.428217 -2.532505 22 1 0 4.703951 6.023392 -1.823578 23 1 0 2.392474 3.506126 0.386137 24 1 0 2.834111 2.790628 -2.532272 25 1 0 0.406297 3.985215 -1.087746 26 1 0 0.519549 3.700295 -2.817792 27 1 0 -0.761199 1.845609 -1.695154 28 35 0 1.089628 0.616442 -2.957827 29 6 0 3.312088 0.254953 -0.306611 30 1 0 2.899980 -0.735059 -0.101405 31 1 0 3.617063 0.282612 -1.355846 32 1 0 4.198771 0.378895 0.317053 33 1 0 1.379990 2.291709 1.782095 34 1 0 2.952501 1.555296 2.047196 35 1 0 1.874666 -0.727343 2.018631 36 1 0 1.085576 0.323046 3.184571 37 1 0 -0.734789 0.843887 1.586807 38 1 0 -0.599079 -0.908244 1.706802 39 1 0 0.754412 -1.050248 -0.308904 40 1 0 -0.756365 -0.226123 -0.695840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555813 0.000000 3 C 2.519519 1.526977 0.000000 4 C 2.915524 2.495787 1.526457 0.000000 5 C 2.602978 3.074862 2.649147 1.595968 0.000000 6 C 1.502646 2.511689 2.905473 2.452547 1.507243 7 C 2.553942 3.599978 4.229818 3.620760 2.603014 8 C 3.922506 4.742700 5.079876 4.072423 3.031787 9 C 4.457210 5.231196 5.139913 3.868901 2.647999 10 C 3.987005 4.424522 3.957856 2.543467 1.584131 11 C 5.206419 5.568722 4.768075 3.346512 2.613826 12 H 5.342956 5.447287 4.390342 3.045629 2.794060 13 H 5.362597 5.945050 5.197661 3.933264 2.907678 14 C 6.510284 6.834437 6.076403 4.577195 3.971073 15 H 7.355593 7.658810 6.767920 5.315798 4.767362 16 H 6.708866 6.819353 6.035489 4.518747 4.246363 17 C 6.811179 7.383482 6.903469 5.425951 4.503819 18 C 5.935383 6.570708 6.376837 4.974639 3.993657 19 H 6.124917 6.542066 6.351608 4.938527 4.267941 20 H 6.472426 7.254837 7.227234 5.896995 4.802276 21 H 6.993780 7.739151 7.282668 5.876182 4.746002 22 H 7.818955 8.333001 7.844859 6.341399 5.531797 23 H 4.288651 4.404019 3.918067 2.444215 2.154547 24 H 4.611567 5.621628 5.557557 4.405440 2.940363 25 H 4.229134 4.719257 5.047885 4.021785 3.385491 26 H 4.684199 5.634722 6.105516 5.157365 4.048456 27 H 2.684310 3.660044 4.623100 4.281591 3.518734 28 Br 3.048983 4.538384 5.092304 4.673082 3.280568 29 C 3.156654 3.790769 3.172928 2.563429 1.556097 30 H 2.783228 3.400571 2.901636 2.858885 2.212466 31 H 3.664620 4.603577 4.194562 3.525970 2.193073 32 H 4.073903 4.417242 3.449398 2.739364 2.182846 33 H 3.318738 2.745480 2.144647 1.097099 2.199166 34 H 3.913504 3.465525 2.183922 1.095054 2.162265 35 H 2.809644 2.168704 1.096417 2.180958 2.957966 36 H 3.478783 2.163282 1.096130 2.146145 3.572505 37 H 2.188792 1.097359 2.168762 2.774882 3.462183 38 H 2.154640 1.094415 2.190497 3.468162 4.069774 39 H 1.094361 2.154543 2.761013 3.319998 2.899554 40 H 1.093734 2.202725 3.480850 3.905293 3.517872 6 7 8 9 10 6 C 0.000000 7 C 1.475811 0.000000 8 C 2.585913 1.502398 0.000000 9 C 2.955992 2.531348 1.532390 0.000000 10 C 2.602052 2.946556 2.519697 1.545709 0.000000 11 C 3.929612 4.408477 3.890921 2.540157 1.544600 12 H 4.271152 5.019735 4.694430 3.496250 2.183878 13 H 4.127443 4.627405 4.234505 2.818528 2.176602 14 C 5.135991 5.290367 4.369343 2.972517 2.547613 15 H 6.031570 6.286493 5.416864 3.966080 3.491095 16 H 5.384707 5.520957 4.551794 3.385603 2.826202 17 C 5.328296 5.079212 3.896774 2.551552 2.984010 18 C 4.441469 3.878088 2.521826 1.541329 2.544457 19 H 4.693045 4.112556 2.715494 2.164760 2.821627 20 H 5.002366 4.169247 2.751029 2.165980 3.489756 21 H 5.530621 5.301800 4.247778 2.839501 3.403343 22 H 6.331970 5.982977 4.681570 3.495573 3.974413 23 H 3.021318 3.265346 2.707136 2.115985 1.100749 24 H 3.174996 2.806142 2.149064 1.099045 2.173602 25 H 3.023565 2.093807 1.102390 2.172405 2.791587 26 H 3.458905 2.131230 1.095596 2.192867 3.491778 27 H 2.176448 1.090024 2.215011 3.520079 3.967492 28 Br 2.357052 2.054617 2.944852 3.311266 3.838409 29 C 2.496084 3.680692 4.220765 3.568477 2.620234 30 H 2.683304 4.022338 4.870901 4.469822 3.576954 31 H 2.846526 3.707604 4.134732 3.366252 2.845063 32 H 3.435004 4.609121 4.948854 4.066763 2.883832 33 H 2.756835 3.565993 3.809865 3.817688 2.648397 34 H 3.380975 4.521416 4.760295 4.236676 2.726297 35 H 3.325530 4.771976 5.696409 5.596841 4.388508 36 H 3.898050 5.119842 5.867776 5.941652 4.683782 37 H 2.814483 3.542370 4.535846 5.226832 4.531296 38 H 3.436837 4.476283 5.726591 6.270468 5.486250 39 H 2.135577 3.305226 4.648431 4.949860 4.408309 40 H 2.145772 2.599646 4.081038 4.914091 4.734362 11 12 13 14 15 11 C 0.000000 12 H 1.096753 0.000000 13 H 1.097590 1.761233 0.000000 14 C 1.536509 2.164698 2.156687 0.000000 15 H 2.162674 2.482786 2.462881 1.095587 0.000000 16 H 2.167398 2.477316 3.063999 1.099278 1.758755 17 C 2.534064 3.479508 2.801401 1.533103 2.173735 18 C 2.954172 3.951342 3.357363 2.524791 3.479172 19 H 3.369944 4.192074 4.039348 2.805612 3.807994 20 H 3.948794 4.988548 4.174387 3.481565 4.321499 21 H 2.818126 3.808703 2.639402 2.164855 2.481333 22 H 3.487071 4.314065 3.802792 2.173834 2.524084 23 H 2.132186 2.494214 3.051017 2.716781 3.720630 24 H 2.807572 3.812774 2.640389 3.366558 4.183029 25 H 4.193013 4.871998 4.773919 4.511285 5.603672 26 H 4.721744 5.620865 4.946461 5.016486 6.028996 27 H 5.464316 6.031489 5.715349 6.302246 7.323527 28 Br 4.892161 5.560803 4.629718 5.931197 6.740394 29 C 2.908417 2.929287 2.676581 4.430543 4.952674 30 H 3.979212 3.883933 3.743946 5.508194 6.015545 31 H 3.017191 3.336560 2.445103 4.419453 4.896809 32 H 2.636896 2.321187 2.415287 4.142344 4.470608 33 H 3.644931 3.455541 4.429348 4.593128 5.439796 34 H 2.998754 2.371630 3.631463 4.191425 4.759052 35 H 4.971344 4.517553 5.205043 6.396778 6.968832 36 H 5.398264 4.876089 5.947565 6.591755 7.244388 37 H 5.806365 5.744777 6.331870 6.902075 7.804868 38 H 6.578411 6.400981 6.891115 7.887120 8.678993 39 H 5.402691 5.471552 5.371826 6.822210 7.558916 40 H 6.059010 6.304775 6.195538 7.276299 8.175302 16 17 18 19 20 16 H 0.000000 17 C 2.165438 0.000000 18 C 2.810983 1.533057 0.000000 19 H 2.644585 2.162076 1.100287 0.000000 20 H 3.814569 2.176216 1.097213 1.761079 0.000000 21 H 3.070269 1.099163 2.164614 3.068192 2.484862 22 H 2.482147 1.095490 2.165071 2.470526 2.512016 23 H 2.542705 3.267207 2.706071 2.528323 3.708502 24 H 4.046709 2.807077 2.149792 3.055942 2.456987 25 H 4.422785 4.168386 2.753199 2.484178 3.090240 26 H 5.254465 4.231265 2.783559 3.058856 2.560421 27 H 6.449483 6.039379 4.730354 4.840063 4.896503 28 Br 6.493028 5.611480 4.715439 5.348127 4.829120 29 C 4.963806 5.048110 4.883654 5.390686 5.638280 30 H 5.992322 6.123980 5.869007 6.341155 6.576950 31 H 5.142997 4.771483 4.656466 5.357630 5.263361 32 H 4.663471 5.033876 5.162909 5.629716 6.022999 33 H 4.312905 5.354108 4.737837 4.472779 5.649162 34 H 4.107320 5.296274 5.149112 5.121760 6.162553 35 H 6.496868 7.276337 6.895858 7.011291 7.742873 36 H 6.395367 7.535515 7.048978 6.886850 7.948252 37 H 6.745263 7.379834 6.433571 6.240941 7.088039 38 H 7.884529 8.452093 7.640761 7.626242 8.295058 39 H 7.144999 7.185385 6.473592 6.797018 7.017566 40 H 7.469522 7.398856 6.364225 6.539367 6.751046 21 22 23 24 25 21 H 0.000000 22 H 1.758731 0.000000 23 H 3.968478 4.069693 0.000000 24 H 2.650620 3.801226 3.037119 0.000000 25 H 4.758390 4.813050 2.519276 3.067242 0.000000 26 H 4.467750 4.888197 3.716276 2.503241 1.757005 27 H 6.295109 6.880279 4.127317 3.810523 2.511953 28 Br 5.419382 6.601891 4.607578 2.819823 3.913155 29 C 4.995082 6.124816 3.449017 3.407591 4.792562 30 H 6.053389 7.203947 4.299175 4.282981 5.428841 31 H 4.501548 5.861455 3.863310 2.878739 4.908173 32 H 5.003478 6.057876 3.612071 3.974595 5.418659 33 H 5.974989 6.162390 2.109177 4.580082 3.471603 34 H 5.752559 6.165578 2.622687 4.744638 4.713334 35 H 7.520419 8.266793 4.566774 5.831585 5.832143 36 H 8.014213 8.406435 4.435224 6.467506 5.667945 37 H 7.859659 8.248509 4.278890 5.787371 4.280567 38 H 8.768789 9.414526 5.493651 6.590766 5.724179 39 H 7.231627 8.241935 4.891510 4.901106 5.107218 40 H 7.565626 8.375159 5.001554 5.036346 4.386427 26 27 28 29 30 26 H 0.000000 27 H 2.518033 0.000000 28 Br 3.139228 2.555535 0.000000 29 C 5.096537 4.588018 3.478354 0.000000 30 H 5.719928 4.754379 3.641851 1.091818 0.000000 31 H 4.838640 4.661252 3.010932 1.093009 1.767339 32 H 5.864778 5.549913 4.521950 1.091112 1.761493 33 H 4.887068 4.107914 5.035642 3.499153 3.875469 34 H 5.847084 5.280250 5.422362 2.713044 3.140855 35 H 6.695619 5.230686 5.214133 2.904796 2.354969 36 H 6.910468 5.435118 6.149403 4.141298 3.899908 37 H 5.397492 3.431532 4.902441 4.506561 4.307514 38 H 6.554533 4.379874 5.189910 4.550174 3.942464 39 H 5.377484 3.550318 3.147542 2.871456 2.178500 40 H 4.641917 2.300158 3.038781 4.115245 3.739148 31 32 33 34 35 31 H 0.000000 32 H 1.773765 0.000000 33 H 4.345991 3.708198 0.000000 34 H 3.693516 2.435263 1.756523 0.000000 35 H 3.929765 3.085547 3.068441 2.524478 0.000000 36 H 5.198600 4.232938 2.435006 2.509476 1.756529 37 H 5.283262 5.115517 2.570335 3.783408 3.076441 38 H 5.345447 5.158246 3.763254 4.335738 2.499875 39 H 3.326766 3.781254 3.991529 4.143871 2.603201 40 H 4.452111 5.093660 4.128396 4.945037 3.813384 36 37 38 39 40 36 H 0.000000 37 H 2.477470 0.000000 38 H 2.556940 1.761470 0.000000 39 H 3.768286 3.065810 2.432114 0.000000 40 H 4.330350 2.521084 2.502542 1.763901 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 2.721957 0.416119 0.284082 2 6 0 2.980062 1.817029 0.909690 3 6 0 2.115271 2.860250 0.205782 4 6 0 0.645210 2.462284 0.308803 5 6 0 0.260969 1.035714 -0.294826 6 6 0 1.256277 0.087123 0.322684 7 6 0 0.822553 -1.054686 1.151041 8 6 0 -0.618649 -1.205440 1.547790 9 6 0 -1.591314 -0.689927 0.481775 10 6 0 -1.245644 0.771931 0.117491 11 6 0 -2.264739 1.333491 -0.898326 12 1 0 -2.042293 2.383909 -1.121945 13 1 0 -2.185832 0.784611 -1.845537 14 6 0 -3.705190 1.215402 -0.376773 15 1 0 -4.398029 1.599941 -1.133355 16 1 0 -3.827545 1.851867 0.511121 17 6 0 -4.051137 -0.235198 -0.021127 18 6 0 -3.043939 -0.805969 0.983879 19 1 0 -3.136095 -0.264982 1.937542 20 1 0 -3.268243 -1.858246 1.198999 21 1 0 -4.047964 -0.848417 -0.933329 22 1 0 -5.063625 -0.297341 0.392523 23 1 0 -1.395760 1.339286 1.048738 24 1 0 -1.492541 -1.321652 -0.412129 25 1 0 -0.738959 -0.627859 2.479019 26 1 0 -0.813189 -2.251087 1.810672 27 1 0 1.563385 -1.420574 1.861990 28 35 0 1.215409 -2.089994 -0.579639 29 6 0 0.475668 1.068177 -1.835699 30 1 0 1.525715 1.203647 -2.102372 31 1 0 0.129434 0.136703 -2.290834 32 1 0 -0.084677 1.897380 -2.270396 33 1 0 0.353706 2.473785 1.366404 34 1 0 -0.006509 3.179333 -0.201340 35 1 0 2.427521 2.974658 -0.838987 36 1 0 2.248677 3.839833 0.679198 37 1 0 2.754824 1.795189 1.983462 38 1 0 4.049247 2.029234 0.811938 39 1 0 3.063588 0.451760 -0.754977 40 1 0 3.301710 -0.358978 0.793360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5323375 0.3698563 0.2642963 ********************************************************************** 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 -- -483.09784 -62.05866 -56.57872 -56.57498 -56.57407 Alpha occ. eigenvalues -- -10.45367 -10.43279 -10.37234 -10.35779 -10.34539 Alpha occ. eigenvalues -- -10.33707 -10.33614 -10.32705 -10.32371 -10.32186 Alpha occ. eigenvalues -- -10.32033 -10.29895 -10.29560 -10.28419 -10.28250 Alpha occ. eigenvalues -- -8.76793 -6.72189 -6.70972 -6.70656 -2.83741 Alpha occ. eigenvalues -- -2.83476 -2.83222 -2.82253 -2.82239 -1.05892 Alpha occ. eigenvalues -- -0.98226 -0.96823 -0.92333 -0.90890 -0.89875 Alpha occ. eigenvalues -- -0.85730 -0.85118 -0.83170 -0.78607 -0.76977 Alpha occ. eigenvalues -- -0.75383 -0.71956 -0.70617 -0.67643 -0.66539 Alpha occ. eigenvalues -- -0.65118 -0.62586 -0.60571 -0.60494 -0.59377 Alpha occ. eigenvalues -- -0.58347 -0.56872 -0.56255 -0.56040 -0.54877 Alpha occ. eigenvalues -- -0.54182 -0.54137 -0.52630 -0.51780 -0.50610 Alpha occ. eigenvalues -- -0.49884 -0.49837 -0.48845 -0.48346 -0.47245 Alpha occ. eigenvalues -- -0.46979 -0.46657 -0.46050 -0.45850 -0.45013 Alpha occ. eigenvalues -- -0.44597 -0.42929 -0.41607 -0.41180 Alpha virt. eigenvalues -- -0.26381 -0.18528 -0.06659 -0.04562 -0.03866 Alpha virt. eigenvalues -- -0.03127 -0.02559 -0.01294 -0.00333 -0.00084 Alpha virt. eigenvalues -- 0.00597 0.01360 0.01631 0.02015 0.02240 Alpha virt. eigenvalues -- 0.03245 0.03824 0.04181 0.05023 0.05271 Alpha virt. eigenvalues -- 0.05889 0.05968 0.06577 0.06754 0.07435 Alpha virt. eigenvalues -- 0.07693 0.08723 0.08960 0.09285 0.09995 Alpha virt. eigenvalues -- 0.10444 0.11423 0.11693 0.12209 0.13372 Alpha virt. eigenvalues -- 0.14532 0.15127 0.15672 0.16153 0.17488 Alpha virt. eigenvalues -- 0.18118 0.18899 0.20289 0.21858 0.26621 Alpha virt. eigenvalues -- 0.26776 0.27644 0.29394 0.32108 0.33131 Alpha virt. eigenvalues -- 0.34729 0.36071 0.37405 0.37904 0.38309 Alpha virt. eigenvalues -- 0.39197 0.40850 0.42759 0.43691 0.44639 Alpha virt. eigenvalues -- 0.44850 0.46769 0.46992 0.47433 0.49054 Alpha virt. eigenvalues -- 0.50653 0.51762 0.52254 0.52444 0.54456 Alpha virt. eigenvalues -- 0.54732 0.55984 0.56245 0.57726 0.59245 Alpha virt. eigenvalues -- 0.59687 0.62300 0.63859 0.63953 0.65129 Alpha virt. eigenvalues -- 0.65677 0.67676 0.68765 0.69374 0.69918 Alpha virt. eigenvalues -- 0.70630 0.71287 0.72021 0.72928 0.73088 Alpha virt. eigenvalues -- 0.74448 0.75789 0.76206 0.76884 0.77845 Alpha virt. eigenvalues -- 0.77982 0.78808 0.79354 0.80653 0.81053 Alpha virt. eigenvalues -- 0.81361 0.82347 0.83081 0.83565 0.83982 Alpha virt. eigenvalues -- 0.84459 0.84851 0.86238 0.87151 0.87388 Alpha virt. eigenvalues -- 0.87761 0.90158 0.91896 0.93919 0.97687 Alpha virt. eigenvalues -- 1.00566 1.02245 1.02991 1.04736 1.06082 Alpha virt. eigenvalues -- 1.07307 1.10312 1.12562 1.12605 1.19177 Alpha virt. eigenvalues -- 1.22687 1.23499 1.28102 1.29085 1.32029 Alpha virt. eigenvalues -- 1.36762 1.37413 1.39523 1.42747 1.43694 Alpha virt. eigenvalues -- 1.46999 1.50358 1.50552 1.51549 1.54860 Alpha virt. eigenvalues -- 1.55229 1.58019 1.59309 1.60664 1.64415 Alpha virt. eigenvalues -- 1.65978 1.66622 1.67678 1.68741 1.69551 Alpha virt. eigenvalues -- 1.71706 1.73156 1.73809 1.75714 1.76384 Alpha virt. eigenvalues -- 1.77625 1.79890 1.81463 1.82345 1.83005 Alpha virt. eigenvalues -- 1.84160 1.86596 1.87181 1.88147 1.89818 Alpha virt. eigenvalues -- 1.90352 1.91035 1.92049 1.94318 1.94681 Alpha virt. eigenvalues -- 1.95975 1.98857 2.00372 2.02654 2.03923 Alpha virt. eigenvalues -- 2.06062 2.08013 2.08972 2.12039 2.13566 Alpha virt. eigenvalues -- 2.14797 2.16922 2.18555 2.21265 2.22532 Alpha virt. eigenvalues -- 2.23569 2.24606 2.25669 2.26454 2.27869 Alpha virt. eigenvalues -- 2.29691 2.30906 2.31570 2.33721 2.36888 Alpha virt. eigenvalues -- 2.38560 2.42153 2.46065 2.47286 2.48901 Alpha virt. eigenvalues -- 2.50378 2.53797 2.56340 2.57045 2.61149 Alpha virt. eigenvalues -- 2.63139 2.64394 2.65975 2.70711 2.75150 Alpha virt. eigenvalues -- 2.78793 2.82869 3.95924 4.03420 4.05706 Alpha virt. eigenvalues -- 4.10578 4.13178 4.18119 4.23080 4.26071 Alpha virt. eigenvalues -- 4.35012 4.42037 4.43941 4.46209 4.47701 Alpha virt. eigenvalues -- 4.53328 4.66358 8.52873 74.55524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.149338 0.329112 -0.044697 -0.021149 -0.040860 0.355040 2 C 0.329112 5.046037 0.369958 -0.048506 -0.014673 -0.027334 3 C -0.044697 0.369958 5.030268 0.353552 -0.031243 -0.019198 4 C -0.021149 -0.048506 0.353552 5.129567 0.341185 -0.032784 5 C -0.040860 -0.014673 -0.031243 0.341185 5.010350 0.363526 6 C 0.355040 -0.027334 -0.019198 -0.032784 0.363526 5.088984 7 C -0.052074 -0.000141 0.000373 0.002484 -0.042442 0.304810 8 C 0.003941 -0.000095 0.000001 0.000076 -0.011427 -0.039609 9 C 0.000144 0.000000 -0.000133 0.003006 -0.028932 -0.012445 10 C 0.003572 0.000043 0.003740 -0.044655 0.339982 -0.036150 11 C -0.000077 -0.000006 -0.000010 -0.003439 -0.030111 0.003201 12 H 0.000003 -0.000000 -0.000084 0.000030 -0.001391 0.000155 13 H -0.000003 0.000000 0.000003 0.000210 -0.009621 -0.000079 14 C 0.000001 0.000000 0.000001 -0.000025 0.003698 -0.000093 15 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000097 0.000001 16 H -0.000000 0.000000 -0.000000 0.000004 -0.000112 -0.000003 17 C 0.000000 -0.000000 0.000000 -0.000003 0.000082 0.000003 18 C 0.000003 0.000000 0.000001 -0.000098 0.003483 0.000417 19 H -0.000000 0.000000 0.000000 -0.000013 0.000059 -0.000036 20 H -0.000000 -0.000000 -0.000000 0.000002 -0.000118 -0.000006 21 H -0.000000 0.000000 -0.000000 -0.000000 -0.000022 -0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000006 -0.000000 23 H -0.000195 0.000008 0.000626 -0.006420 -0.052999 -0.002099 24 H -0.000054 -0.000001 0.000004 0.000002 -0.002091 -0.001671 25 H -0.000137 0.000008 -0.000001 0.000028 0.000506 -0.003283 26 H -0.000097 0.000000 -0.000000 0.000003 0.000093 0.004633 27 H -0.002564 -0.000033 0.000009 -0.000109 0.002403 -0.042580 28 Br -0.024366 0.002580 -0.000196 0.001509 -0.013342 0.059738 29 C -0.004741 -0.000781 -0.002782 -0.045568 0.360579 -0.058389 30 H 0.002099 -0.000568 0.002139 -0.004972 -0.030492 -0.006157 31 H -0.000111 -0.000011 0.000004 0.004457 -0.029265 -0.006490 32 H 0.000050 0.000050 -0.000152 -0.005256 -0.026113 0.005156 33 H -0.000535 -0.004135 -0.040559 0.370422 -0.037950 -0.005922 34 H 0.000365 0.004422 -0.026694 0.370456 -0.030609 0.005267 35 H -0.003678 -0.038808 0.379759 -0.037772 -0.004562 -0.001672 36 H 0.004335 -0.029719 0.373207 -0.026952 0.003597 0.000683 37 H -0.039567 0.376784 -0.038555 -0.003575 -0.000886 -0.004013 38 H -0.029267 0.377811 -0.026652 0.004412 0.000310 0.004232 39 H 0.370677 -0.031088 -0.004214 0.000081 -0.003885 -0.032437 40 H 0.374621 -0.025394 0.004116 0.000001 0.003511 -0.039812 7 8 9 10 11 12 1 C -0.052074 0.003941 0.000144 0.003572 -0.000077 0.000003 2 C -0.000141 -0.000095 0.000000 0.000043 -0.000006 -0.000000 3 C 0.000373 0.000001 -0.000133 0.003740 -0.000010 -0.000084 4 C 0.002484 0.000076 0.003006 -0.044655 -0.003439 0.000030 5 C -0.042442 -0.011427 -0.028932 0.339982 -0.030111 -0.001391 6 C 0.304810 -0.039609 -0.012445 -0.036150 0.003201 0.000155 7 C 5.222526 0.319105 -0.037094 -0.014382 0.000465 -0.000018 8 C 0.319105 5.151553 0.350642 -0.041667 0.004235 -0.000146 9 C -0.037094 0.350642 5.021688 0.360899 -0.034019 0.004643 10 C -0.014382 -0.041667 0.360899 5.066487 0.370965 -0.038531 11 C 0.000465 0.004235 -0.034019 0.370965 5.049057 0.370910 12 H -0.000018 -0.000146 0.004643 -0.038531 0.370910 0.582253 13 H -0.000011 0.000075 -0.007401 -0.035874 0.370786 -0.035687 14 C -0.000007 0.000165 -0.015244 -0.030998 0.368850 -0.029780 15 H -0.000000 0.000006 0.000256 0.004166 -0.031366 -0.002526 16 H 0.000001 -0.000030 -0.000848 -0.006750 -0.040399 -0.003742 17 C -0.000167 0.003663 -0.035360 -0.012908 -0.043114 0.004565 18 C 0.004291 -0.039777 0.376482 -0.035189 -0.013991 0.000060 19 H 0.000153 -0.006874 -0.041309 -0.008867 -0.000632 -0.000025 20 H 0.000028 -0.004096 -0.034331 0.004783 0.000073 0.000012 21 H 0.000005 0.000023 -0.005661 -0.001433 -0.004520 -0.000027 22 H 0.000002 -0.000116 0.004418 0.000267 0.004659 -0.000145 23 H 0.000377 -0.005209 -0.052697 0.370214 -0.043962 -0.004599 24 H -0.005943 -0.047803 0.372521 -0.047779 -0.004193 -0.000072 25 H -0.034360 0.358254 -0.031849 -0.006071 0.000006 -0.000000 26 H -0.029960 0.366937 -0.028830 0.004592 -0.000122 0.000002 27 H 0.366456 -0.029322 0.003540 -0.000202 0.000007 -0.000000 28 Br 0.173002 -0.046047 -0.004942 -0.002713 -0.000008 0.000000 29 C 0.003001 0.000452 -0.001128 -0.041874 -0.009406 -0.003795 30 H 0.000069 -0.000014 -0.000079 0.004309 0.000403 -0.000056 31 H 0.000079 -0.000007 0.000949 -0.003751 -0.001046 0.000201 32 H -0.000163 -0.000017 0.000069 -0.006889 0.003637 0.002584 33 H 0.000318 0.000048 0.000168 -0.006778 0.000024 0.000084 34 H -0.000144 -0.000007 0.000150 -0.003246 0.001526 0.004603 35 H -0.000036 -0.000000 0.000001 0.000017 0.000002 0.000003 36 H 0.000009 -0.000001 0.000001 -0.000088 0.000001 0.000003 37 H 0.000877 -0.000091 0.000001 -0.000047 0.000001 0.000000 38 H -0.000103 0.000003 -0.000000 0.000004 0.000000 -0.000000 39 H 0.003425 -0.000139 0.000003 -0.000026 0.000002 0.000000 40 H -0.004618 0.000368 0.000001 -0.000092 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 0.000003 0.000001 -0.000000 -0.000000 0.000000 0.000001 4 C 0.000210 -0.000025 -0.000001 0.000004 -0.000003 -0.000098 5 C -0.009621 0.003698 -0.000097 -0.000112 0.000082 0.003483 6 C -0.000079 -0.000093 0.000001 -0.000003 0.000003 0.000417 7 C -0.000011 -0.000007 -0.000000 0.000001 -0.000167 0.004291 8 C 0.000075 0.000165 0.000006 -0.000030 0.003663 -0.039777 9 C -0.007401 -0.015244 0.000256 -0.000848 -0.035360 0.376482 10 C -0.035874 -0.030998 0.004166 -0.006750 -0.012908 -0.035189 11 C 0.370786 0.368850 -0.031366 -0.040399 -0.043114 -0.013991 12 H -0.035687 -0.029780 -0.002526 -0.003742 0.004565 0.000060 13 H 0.586488 -0.037632 -0.003905 0.005528 -0.004434 -0.000543 14 C -0.037632 4.998860 0.375827 0.375386 0.382497 -0.045017 15 H -0.003905 0.375827 0.558834 -0.032643 -0.030905 0.004693 16 H 0.005528 0.375386 -0.032643 0.589798 -0.039487 -0.004426 17 C -0.004434 0.382497 -0.030905 -0.039487 4.988859 0.374502 18 C -0.000543 -0.045017 0.004693 -0.004426 0.374502 5.024595 19 H 0.000144 -0.004293 -0.000046 0.004658 -0.037628 0.372140 20 H -0.000029 0.004640 -0.000145 -0.000045 -0.028556 0.370456 21 H 0.004767 -0.040204 -0.004044 0.005557 0.375870 -0.039815 22 H -0.000049 -0.030800 -0.002219 -0.004099 0.375676 -0.030307 23 H 0.006157 -0.003149 -0.000026 0.006094 -0.001248 -0.005370 24 H 0.004739 -0.000722 -0.000021 0.000149 -0.002237 -0.038051 25 H 0.000005 -0.000031 0.000000 -0.000007 0.000062 -0.004359 26 H 0.000002 0.000007 -0.000000 0.000000 -0.000013 -0.002277 27 H -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000076 28 Br -0.000074 -0.000001 -0.000000 -0.000000 0.000003 0.000130 29 C 0.004194 0.000369 0.000003 0.000009 -0.000037 -0.000053 30 H 0.000127 -0.000007 -0.000000 0.000000 0.000000 0.000002 31 H 0.001189 -0.000037 0.000001 -0.000001 0.000007 -0.000044 32 H -0.000715 0.000048 0.000000 -0.000004 0.000007 0.000001 33 H -0.000012 -0.000003 0.000000 -0.000014 0.000001 -0.000023 34 H -0.000048 -0.000160 0.000003 0.000002 0.000003 0.000001 35 H -0.000002 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 -0.000195 -0.000054 2 C 0.000000 -0.000000 0.000000 0.000000 0.000008 -0.000001 3 C 0.000000 -0.000000 -0.000000 0.000000 0.000626 0.000004 4 C -0.000013 0.000002 -0.000000 0.000000 -0.006420 0.000002 5 C 0.000059 -0.000118 -0.000022 0.000006 -0.052999 -0.002091 6 C -0.000036 -0.000006 -0.000001 -0.000000 -0.002099 -0.001671 7 C 0.000153 0.000028 0.000005 0.000002 0.000377 -0.005943 8 C -0.006874 -0.004096 0.000023 -0.000116 -0.005209 -0.047803 9 C -0.041309 -0.034331 -0.005661 0.004418 -0.052697 0.372521 10 C -0.008867 0.004783 -0.001433 0.000267 0.370214 -0.047779 11 C -0.000632 0.000073 -0.004520 0.004659 -0.043962 -0.004193 12 H -0.000025 0.000012 -0.000027 -0.000145 -0.004599 -0.000072 13 H 0.000144 -0.000029 0.004767 -0.000049 0.006157 0.004739 14 C -0.004293 0.004640 -0.040204 -0.030800 -0.003149 -0.000722 15 H -0.000046 -0.000145 -0.004044 -0.002219 -0.000026 -0.000021 16 H 0.004658 -0.000045 0.005557 -0.004099 0.006094 0.000149 17 C -0.037628 -0.028556 0.375870 0.375676 -0.001248 -0.002237 18 C 0.372140 0.370456 -0.039815 -0.030307 -0.005370 -0.038051 19 H 0.596600 -0.034843 0.005625 -0.004325 0.006335 0.005858 20 H -0.034843 0.572886 -0.004027 -0.002288 -0.000070 -0.004774 21 H 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-0.000056 13 H 0.000005 0.000002 -0.000000 -0.000074 0.004194 0.000127 14 C -0.000031 0.000007 0.000000 -0.000001 0.000369 -0.000007 15 H 0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.000000 16 H -0.000007 0.000000 -0.000000 -0.000000 0.000009 0.000000 17 C 0.000062 -0.000013 0.000001 0.000003 -0.000037 0.000000 18 C -0.004359 -0.002277 -0.000076 0.000130 -0.000053 0.000002 19 H 0.004982 -0.000285 0.000000 -0.000010 -0.000000 0.000000 20 H -0.000267 0.004120 -0.000001 0.000018 0.000002 -0.000000 21 H 0.000006 -0.000003 -0.000000 -0.000012 -0.000005 0.000000 22 H -0.000002 -0.000003 -0.000000 0.000000 0.000000 -0.000000 23 H 0.005351 0.000030 -0.000030 -0.000033 0.004602 -0.000120 24 H 0.005220 -0.002906 0.000014 0.009332 0.000835 -0.000029 25 H 0.535466 -0.025644 -0.001211 0.004271 0.000002 0.000000 26 H -0.025644 0.514326 -0.002544 -0.004465 0.000011 -0.000000 27 H -0.001211 -0.002544 0.483978 -0.025492 -0.000112 -0.000003 28 Br 0.004271 -0.004465 -0.025492 34.790070 -0.009048 -0.000117 29 C 0.000002 0.000011 -0.000112 -0.009048 5.161044 0.367645 30 H 0.000000 -0.000000 -0.000003 -0.000117 0.367645 0.542489 31 H 0.000000 0.000003 -0.000002 0.005966 0.372727 -0.028000 32 H -0.000000 0.000000 0.000003 0.000373 0.371434 -0.025622 33 H 0.000203 0.000001 -0.000017 -0.000045 0.005137 -0.000039 34 H -0.000002 -0.000000 0.000005 -0.000023 -0.009170 -0.000124 35 H 0.000000 0.000000 0.000001 -0.000026 0.002614 0.002356 36 H 0.000000 0.000000 -0.000001 0.000004 0.000071 -0.000039 37 H 0.000021 0.000001 0.000192 -0.000077 0.000054 -0.000002 38 H -0.000000 -0.000000 -0.000025 -0.000046 -0.000039 -0.000001 39 H -0.000002 0.000003 0.000164 -0.006956 0.001167 0.004434 40 H -0.000001 -0.000008 0.004985 0.000779 0.000046 -0.000025 31 32 33 34 35 36 1 C -0.000111 0.000050 -0.000535 0.000365 -0.003678 0.004335 2 C -0.000011 0.000050 -0.004135 0.004422 -0.038808 -0.029719 3 C 0.000004 -0.000152 -0.040559 -0.026694 0.379759 0.373207 4 C 0.004457 -0.005256 0.370422 0.370456 -0.037772 -0.026952 5 C -0.029265 -0.026113 -0.037950 -0.030609 -0.004562 0.003597 6 C -0.006490 0.005156 -0.005922 0.005267 -0.001672 0.000683 7 C 0.000079 -0.000163 0.000318 -0.000144 -0.000036 0.000009 8 C -0.000007 -0.000017 0.000048 -0.000007 -0.000000 -0.000001 9 C 0.000949 0.000069 0.000168 0.000150 0.000001 0.000001 10 C -0.003751 -0.006889 -0.006778 -0.003246 0.000017 -0.000088 11 C -0.001046 0.003637 0.000024 0.001526 0.000002 0.000001 12 H 0.000201 0.002584 0.000084 0.004603 0.000003 0.000003 13 H 0.001189 -0.000715 -0.000012 -0.000048 -0.000002 0.000000 14 C -0.000037 0.000048 -0.000003 -0.000160 0.000000 -0.000000 15 H 0.000001 0.000000 0.000000 0.000003 0.000000 0.000000 16 H -0.000001 -0.000004 -0.000014 0.000002 -0.000000 0.000000 17 C 0.000007 0.000007 0.000001 0.000003 -0.000000 0.000000 18 C -0.000044 0.000001 -0.000023 0.000001 -0.000000 -0.000000 19 H 0.000000 -0.000000 -0.000007 -0.000000 -0.000000 0.000000 20 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000002 -0.000001 -0.000000 0.000000 -0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 23 H -0.000038 0.000054 0.007549 -0.000829 -0.000002 -0.000020 24 H 0.000663 -0.000020 0.000001 -0.000005 -0.000000 -0.000000 25 H 0.000000 -0.000000 0.000203 -0.000002 0.000000 0.000000 26 H 0.000003 0.000000 0.000001 -0.000000 0.000000 0.000000 27 H -0.000002 0.000003 -0.000017 0.000005 0.000001 -0.000001 28 Br 0.005966 0.000373 -0.000045 -0.000023 -0.000026 0.000004 29 C 0.372727 0.371434 0.005137 -0.009170 0.002614 0.000071 30 H -0.028000 -0.025622 -0.000039 -0.000124 0.002356 -0.000039 31 H 0.522364 -0.024011 -0.000144 0.000064 -0.000061 0.000001 32 H -0.024011 0.506564 0.000100 0.004641 0.000352 -0.000041 33 H -0.000144 0.000100 0.571388 -0.030183 0.005114 -0.004085 34 H 0.000064 0.004641 -0.030183 0.522795 -0.003057 -0.001741 35 H -0.000061 0.000352 0.005114 -0.003057 0.554874 -0.029291 36 H 0.000001 -0.000041 -0.004085 -0.001741 -0.029291 0.525704 37 H 0.000001 0.000002 0.005267 -0.000056 0.004974 -0.003862 38 H 0.000000 -0.000000 -0.000039 -0.000138 -0.003372 -0.001546 39 H 0.000265 -0.000073 0.000102 -0.000066 0.003347 0.000092 40 H -0.000013 0.000002 -0.000034 0.000011 0.000009 -0.000122 37 38 39 40 1 C -0.039567 -0.029267 0.370677 0.374621 2 C 0.376784 0.377811 -0.031088 -0.025394 3 C -0.038555 -0.026652 -0.004214 0.004116 4 C -0.003575 0.004412 0.000081 0.000001 5 C -0.000886 0.000310 -0.003885 0.003511 6 C -0.004013 0.004232 -0.032437 -0.039812 7 C 0.000877 -0.000103 0.003425 -0.004618 8 C -0.000091 0.000003 -0.000139 0.000368 9 C 0.000001 -0.000000 0.000003 0.000001 10 C -0.000047 0.000004 -0.000026 -0.000092 11 C 0.000001 0.000000 0.000002 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 -0.000010 -0.000000 -0.000006 0.000004 24 H 0.000000 0.000000 -0.000000 0.000001 25 H 0.000021 -0.000000 -0.000002 -0.000001 26 H 0.000001 -0.000000 0.000003 -0.000008 27 H 0.000192 -0.000025 0.000164 0.004985 28 Br -0.000077 -0.000046 -0.006956 0.000779 29 C 0.000054 -0.000039 0.001167 0.000046 30 H -0.000002 -0.000001 0.004434 -0.000025 31 H 0.000001 0.000000 0.000265 -0.000013 32 H 0.000002 -0.000000 -0.000073 0.000002 33 H 0.005267 -0.000039 0.000102 -0.000034 34 H -0.000056 -0.000138 -0.000066 0.000011 35 H 0.004974 -0.003372 0.003347 0.000009 36 H -0.003862 -0.001546 0.000092 -0.000122 37 H 0.563928 -0.029792 0.004777 -0.003146 38 H -0.029792 0.514421 -0.005558 -0.002144 39 H 0.004777 -0.005558 0.507239 -0.028050 40 H -0.003146 -0.002144 -0.028050 0.521888 Mulliken charges: 1 1 C -0.329130 2 C -0.285519 3 C -0.282589 4 C -0.300188 5 C 0.009875 6 C 0.176420 7 C -0.180191 8 C -0.287052 9 C -0.127278 10 C -0.107077 11 C -0.288385 12 H 0.150511 13 H 0.151705 14 C -0.272146 15 H 0.164155 16 H 0.145423 17 C -0.269704 18 C -0.271840 19 H 0.142639 20 H 0.156575 21 H 0.145647 22 H 0.165498 23 H 0.140735 24 H 0.155021 25 H 0.192838 26 H 0.202392 27 H 0.242568 28 Br 0.090267 29 C -0.469070 30 H 0.170392 31 H 0.184090 32 H 0.193948 33 H 0.164597 34 H 0.191988 35 H 0.168920 36 H 0.189801 37 H 0.166799 38 H 0.197531 39 H 0.216722 40 H 0.193114 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080706 2 C 0.078811 3 C 0.076132 4 C 0.056396 5 C 0.009875 6 C 0.176420 7 C 0.062377 8 C 0.108177 9 C 0.027743 10 C 0.033657 11 C 0.013831 14 C 0.037432 17 C 0.041440 18 C 0.027374 28 Br 0.090267 29 C 0.079361 Electronic spatial extent (au): = 4429.4151 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0234 Y= 1.0132 Z= 1.7600 Tot= 3.6421 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.7828 YY= -93.1459 ZZ= -99.5349 XY= 3.1344 XZ= 1.8374 YZ= -1.7121 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0384 YY= -0.3247 ZZ= -6.7137 XY= 3.1344 XZ= 1.8374 YZ= -1.7121 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.9828 YYY= -54.1902 ZZZ= -13.4195 XYY= 28.8965 XXY= -6.8811 XXZ= 0.0231 XZZ= 18.5451 YZZ= -25.7211 YYZ= -5.2764 XYZ= 5.1751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2884.2452 YYYY= -1598.5437 ZZZZ= -644.1744 XXXY= -35.3573 XXXZ= -4.6566 YYYX= -50.2515 YYYZ= 50.5480 ZZZX= -18.5067 ZZZY= 32.8550 XXYY= -761.4989 XXZZ= -613.5635 YYZZ= -369.8902 XXYZ= 10.6802 YYXZ= -2.8168 ZZXY= -30.6144 N-N= 1.643450530328D+03 E-N=-1.075120043267D+04 KE= 3.135859135709D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\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 above\\1,1\C,0.183362129,-0.1313145498,-0. 1443167935\C,-0.0699974053,-0.0056744918,1.3855774501\C,1.2604890928,0 .1760412188,2.1125188101\C,1.9831951885,1.4023412619,1.5611985684\C,2. 291047761,1.3897624285,-0.0047457254\C,0.9694439739,1.047928112,-0.643 7247202\C,0.3193072181,1.9584650396,-1.606150967\C,0.8713945213,3.3348 853608,-1.8467047265\C,2.3977938736,3.398252552,-1.7270899167\C,2.8419 485907,2.8321301213,-0.3590806209\C,4.3717912156,2.9609054815,-0.18940 93357\H,4.6785653246,2.5981995583,0.7991250328\H,4.8818127503,2.331388 9424,-0.9298762112\C,4.8393432624,4.4134730105,-0.369142377\H,5.929148 758,4.4595174589,-0.2665971365\H,4.4232504432,5.0354382775,0.436114480 2\C,4.4047491791,4.9738627568,-1.7283690644\C,2.8878230895,4.847991317 7,-1.9110016457\H,2.3790743255,5.4922262983,-1.1783569438\H,2.58801306 07,5.2068984927,-2.9035622805\H,4.9183588159,4.4282165696,-2.532505044 9\H,4.7039514694,6.0233923047,-1.8235778805\H,2.3924735483,3.506125968 1,0.3861370537\H,2.8341109856,2.7906279627,-2.5322723157\H,0.406297192 7,3.9852152986,-1.0877455788\H,0.5195485487,3.7002947295,-2.8177919722 \H,-0.7611994178,1.8456094281,-1.6951544481\Br,1.0896283907,0.61644159 02,-2.9578273922\C,3.3120877215,0.2549525896,-0.306611278\H,2.89997976 79,-0.73505898,-0.1014047578\H,3.617062899,0.2826123001,-1.3558458661\ H,4.1987710063,0.3788949399,0.3170525966\H,1.3799901368,2.2917090567,1 .7820946749\H,2.9525011864,1.5552962125,2.0471962583\H,1.87466556,-0.7 273432206,2.0186310937\H,1.0855764686,0.3230459082,3.1845713517\H,-0.7 347894603,0.8438866838,1.5868067527\H,-0.5990793358,-0.9082438385,1.70 68020188\H,0.7544119766,-1.050248295,-0.3089043692\H,-0.7563647828,-0. 2261231245,-0.6958404043\\Version=ES64L-G16RevC.01\State=1-A\HF=-3157. 5105273\RMSD=5.873e-09\RMSF=1.155e-05\Dipole=-1.1407783,-0.5093291,0.7 017298\Quadrupole=0.200169,0.1132445,-0.3134135,4.4263653,-0.4111697,- 3.9060941\PG=C01 [X(C15H24Br1)]\\@ The archive entry for this job was punched. BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 3 hours 46 minutes 10.4 seconds. Elapsed time: 0 days 0 hours 18 minutes 55.7 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 08:31:23 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-13362/556292/Gau-18864.chk" --------------------------------------------- C15H24Br(+1) cholesterol bromonium from above --------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.183362129,-0.1313145498,-0.1443167935 C,0,-0.0699974053,-0.0056744918,1.3855774501 C,0,1.2604890928,0.1760412188,2.1125188101 C,0,1.9831951885,1.4023412619,1.5611985684 C,0,2.291047761,1.3897624285,-0.0047457254 C,0,0.9694439739,1.047928112,-0.6437247202 C,0,0.3193072181,1.9584650396,-1.606150967 C,0,0.8713945213,3.3348853608,-1.8467047265 C,0,2.3977938736,3.398252552,-1.7270899167 C,0,2.8419485907,2.8321301213,-0.3590806209 C,0,4.3717912156,2.9609054815,-0.1894093357 H,0,4.6785653246,2.5981995583,0.7991250328 H,0,4.8818127503,2.3313889424,-0.9298762112 C,0,4.8393432624,4.4134730105,-0.369142377 H,0,5.929148758,4.4595174589,-0.2665971365 H,0,4.4232504432,5.0354382775,0.4361144802 C,0,4.4047491791,4.9738627568,-1.7283690644 C,0,2.8878230895,4.8479913177,-1.9110016457 H,0,2.3790743255,5.4922262983,-1.1783569438 H,0,2.5880130607,5.2068984927,-2.9035622805 H,0,4.9183588159,4.4282165696,-2.5325050449 H,0,4.7039514694,6.0233923047,-1.8235778805 H,0,2.3924735483,3.5061259681,0.3861370537 H,0,2.8341109856,2.7906279627,-2.5322723157 H,0,0.4062971927,3.9852152986,-1.0877455788 H,0,0.5195485487,3.7002947295,-2.8177919722 H,0,-0.7611994178,1.8456094281,-1.6951544481 Br,0,1.0896283907,0.6164415902,-2.9578273922 C,0,3.3120877215,0.2549525896,-0.306611278 H,0,2.8999797679,-0.73505898,-0.1014047578 H,0,3.617062899,0.2826123001,-1.3558458661 H,0,4.1987710063,0.3788949399,0.3170525966 H,0,1.3799901368,2.2917090567,1.7820946749 H,0,2.9525011864,1.5552962125,2.0471962583 H,0,1.87466556,-0.7273432206,2.0186310937 H,0,1.0855764686,0.3230459082,3.1845713517 H,0,-0.7347894603,0.8438866838,1.5868067527 H,0,-0.5990793358,-0.9082438385,1.7068020188 H,0,0.7544119766,-1.050248295,-0.3089043692 H,0,-0.7563647828,-0.2261231245,-0.6958404043 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5558 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5026 calculate D2E/DX2 analytically ! ! R3 R(1,39) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,40) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.527 calculate D2E/DX2 analytically ! ! R6 R(2,37) 1.0974 calculate D2E/DX2 analytically ! ! R7 R(2,38) 1.0944 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5265 calculate D2E/DX2 analytically ! ! R9 R(3,35) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(3,36) 1.0961 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.596 calculate D2E/DX2 analytically ! ! R12 R(4,33) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(4,34) 1.0951 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5072 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.5841 calculate D2E/DX2 analytically ! ! R16 R(5,29) 1.5561 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.4758 calculate D2E/DX2 analytically ! ! R18 R(6,28) 2.3571 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.5024 calculate D2E/DX2 analytically ! ! R20 R(7,27) 1.09 calculate D2E/DX2 analytically ! ! R21 R(7,28) 2.0546 calculate D2E/DX2 analytically ! ! R22 R(8,9) 1.5324 calculate D2E/DX2 analytically ! ! R23 R(8,25) 1.1024 calculate D2E/DX2 analytically ! ! R24 R(8,26) 1.0956 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.5457 calculate D2E/DX2 analytically ! ! R26 R(9,18) 1.5413 calculate D2E/DX2 analytically ! ! R27 R(9,24) 1.099 calculate D2E/DX2 analytically ! ! R28 R(10,11) 1.5446 calculate D2E/DX2 analytically ! ! R29 R(10,23) 1.1007 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.0968 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.0976 calculate D2E/DX2 analytically ! ! R32 R(11,14) 1.5365 calculate D2E/DX2 analytically ! ! R33 R(14,15) 1.0956 calculate D2E/DX2 analytically ! ! R34 R(14,16) 1.0993 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) 1.0955 calculate D2E/DX2 analytically ! ! R39 R(18,19) 1.1003 calculate D2E/DX2 analytically ! ! R40 R(18,20) 1.0972 calculate D2E/DX2 analytically ! ! R41 R(29,30) 1.0918 calculate D2E/DX2 analytically ! ! R42 R(29,31) 1.093 calculate D2E/DX2 analytically ! ! R43 R(29,32) 1.0911 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.4036 calculate D2E/DX2 analytically ! ! A2 A(2,1,39) 107.4982 calculate D2E/DX2 analytically ! ! A3 A(2,1,40) 111.2809 calculate D2E/DX2 analytically ! ! A4 A(6,1,39) 109.6343 calculate D2E/DX2 analytically ! ! A5 A(6,1,40) 110.4816 calculate D2E/DX2 analytically ! ! A6 A(39,1,40) 107.4402 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.6244 calculate D2E/DX2 analytically ! ! A8 A(1,2,37) 109.968 calculate D2E/DX2 analytically ! ! A9 A(1,2,38) 107.5027 calculate D2E/DX2 analytically ! ! A10 A(3,2,37) 110.391 calculate D2E/DX2 analytically ! ! A11 A(3,2,38) 112.3115 calculate D2E/DX2 analytically ! ! A12 A(37,2,38) 106.9646 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.6449 calculate D2E/DX2 analytically ! ! A14 A(2,3,35) 110.4425 calculate D2E/DX2 analytically ! ! A15 A(2,3,36) 110.031 calculate D2E/DX2 analytically ! ! A16 A(4,3,35) 111.4559 calculate D2E/DX2 analytically ! ! A17 A(4,3,36) 108.7266 calculate D2E/DX2 analytically ! ! A18 A(35,3,36) 106.4775 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 116.0641 calculate D2E/DX2 analytically ! ! A20 A(3,4,33) 108.555 calculate D2E/DX2 analytically ! ! A21 A(3,4,34) 111.7775 calculate D2E/DX2 analytically ! ! A22 A(5,4,33) 108.0595 calculate D2E/DX2 analytically ! ! A23 A(5,4,34) 105.4157 calculate D2E/DX2 analytically ! ! A24 A(33,4,34) 106.5045 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 104.3956 calculate D2E/DX2 analytically ! ! A26 A(4,5,10) 106.2229 calculate D2E/DX2 analytically ! ! A27 A(4,5,29) 108.8236 calculate D2E/DX2 analytically ! ! A28 A(6,5,10) 114.6203 calculate D2E/DX2 analytically ! ! A29 A(6,5,29) 109.1296 calculate D2E/DX2 analytically ! ! A30 A(10,5,29) 113.1057 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 119.7216 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 118.0649 calculate D2E/DX2 analytically ! ! A33 A(1,6,28) 102.0818 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 121.5209 calculate D2E/DX2 analytically ! ! A35 A(5,6,28) 114.3948 calculate D2E/DX2 analytically ! ! A36 A(6,7,8) 120.5157 calculate D2E/DX2 analytically ! ! A37 A(6,7,27) 115.2173 calculate D2E/DX2 analytically ! ! A38 A(8,7,27) 116.49 calculate D2E/DX2 analytically ! ! A39 A(8,7,28) 110.8117 calculate D2E/DX2 analytically ! ! A40 A(27,7,28) 104.4956 calculate D2E/DX2 analytically ! ! A41 A(7,8,9) 113.0429 calculate D2E/DX2 analytically ! ! A42 A(7,8,25) 105.9735 calculate D2E/DX2 analytically ! ! A43 A(7,8,26) 109.2363 calculate D2E/DX2 analytically ! ! A44 A(9,8,25) 110.0058 calculate D2E/DX2 analytically ! ! A45 A(9,8,26) 112.042 calculate D2E/DX2 analytically ! ! A46 A(25,8,26) 106.1396 calculate D2E/DX2 analytically ! ! A47 A(8,9,10) 109.8868 calculate D2E/DX2 analytically ! ! A48 A(8,9,18) 110.259 calculate D2E/DX2 analytically ! ! A49 A(8,9,24) 108.3847 calculate D2E/DX2 analytically ! ! A50 A(10,9,18) 111.0227 calculate D2E/DX2 analytically ! ! A51 A(10,9,24) 109.3799 calculate D2E/DX2 analytically ! ! A52 A(18,9,24) 107.8413 calculate D2E/DX2 analytically ! ! A53 A(5,10,9) 115.5636 calculate D2E/DX2 analytically ! ! A54 A(5,10,11) 113.3146 calculate D2E/DX2 analytically ! ! A55 A(5,10,23) 105.3121 calculate D2E/DX2 analytically ! ! A56 A(9,10,11) 110.566 calculate D2E/DX2 analytically ! ! A57 A(9,10,23) 104.9268 calculate D2E/DX2 analytically ! ! A58 A(11,10,23) 106.2016 calculate D2E/DX2 analytically ! ! A59 A(10,11,12) 110.3942 calculate D2E/DX2 analytically ! ! A60 A(10,11,13) 109.774 calculate D2E/DX2 analytically ! ! A61 A(10,11,14) 111.5526 calculate D2E/DX2 analytically ! ! A62 A(12,11,13) 106.7629 calculate D2E/DX2 analytically ! ! A63 A(12,11,14) 109.4485 calculate D2E/DX2 analytically ! ! A64 A(13,11,14) 108.7777 calculate D2E/DX2 analytically ! ! A65 A(11,14,15) 109.3581 calculate D2E/DX2 analytically ! ! A66 A(11,14,16) 109.5127 calculate D2E/DX2 analytically ! ! A67 A(11,14,17) 111.2849 calculate D2E/DX2 analytically ! ! A68 A(15,14,16) 106.5095 calculate D2E/DX2 analytically ! ! A69 A(15,14,17) 110.4628 calculate D2E/DX2 analytically ! ! A70 A(16,14,17) 109.5933 calculate D2E/DX2 analytically ! ! A71 A(14,17,18) 110.8607 calculate D2E/DX2 analytically ! ! A72 A(14,17,21) 109.5544 calculate D2E/DX2 analytically ! ! A73 A(14,17,22) 110.4764 calculate D2E/DX2 analytically ! ! A74 A(18,17,21) 109.5387 calculate D2E/DX2 analytically ! ! A75 A(18,17,22) 109.7888 calculate D2E/DX2 analytically ! ! A76 A(21,17,22) 106.5223 calculate D2E/DX2 analytically ! ! A77 A(9,18,17) 112.1846 calculate D2E/DX2 analytically ! ! A78 A(9,18,19) 108.9213 calculate D2E/DX2 analytically ! ! A79 A(9,18,20) 109.1922 calculate D2E/DX2 analytically ! ! A80 A(17,18,19) 109.2757 calculate D2E/DX2 analytically ! ! A81 A(17,18,20) 110.5657 calculate D2E/DX2 analytically ! ! A82 A(19,18,20) 106.5281 calculate D2E/DX2 analytically ! ! A83 A(5,29,30) 112.1566 calculate D2E/DX2 analytically ! ! A84 A(5,29,31) 110.5392 calculate D2E/DX2 analytically ! ! A85 A(5,29,32) 109.8463 calculate D2E/DX2 analytically ! ! A86 A(30,29,31) 107.9801 calculate D2E/DX2 analytically ! ! A87 A(30,29,32) 107.5961 calculate D2E/DX2 analytically ! ! A88 A(31,29,32) 108.6069 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.8644 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,37) 66.6778 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,38) -177.2125 calculate D2E/DX2 analytically ! ! D4 D(39,1,2,3) 64.6849 calculate D2E/DX2 analytically ! ! D5 D(39,1,2,37) -173.773 calculate D2E/DX2 analytically ! ! D6 D(39,1,2,38) -57.6632 calculate D2E/DX2 analytically ! ! D7 D(40,1,2,3) -177.9253 calculate D2E/DX2 analytically ! ! D8 D(40,1,2,37) -56.3831 calculate D2E/DX2 analytically ! ! D9 D(40,1,2,38) 59.7267 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 55.139 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -115.4717 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,28) -177.3755 calculate D2E/DX2 analytically ! ! D13 D(39,1,6,5) -63.1104 calculate D2E/DX2 analytically ! ! D14 D(39,1,6,7) 126.2789 calculate D2E/DX2 analytically ! ! D15 D(39,1,6,28) 64.3751 calculate D2E/DX2 analytically ! ! D16 D(40,1,6,5) 178.6643 calculate D2E/DX2 analytically ! ! D17 D(40,1,6,7) 8.0535 calculate D2E/DX2 analytically ! ! D18 D(40,1,6,28) -53.8503 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 57.2192 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,35) -65.9799 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,36) 176.7563 calculate D2E/DX2 analytically ! ! D22 D(37,2,3,4) -64.0684 calculate D2E/DX2 analytically ! ! D23 D(37,2,3,35) 172.7325 calculate D2E/DX2 analytically ! ! D24 D(37,2,3,36) 55.4687 calculate D2E/DX2 analytically ! ! D25 D(38,2,3,4) 176.6555 calculate D2E/DX2 analytically ! ! D26 D(38,2,3,35) 53.4564 calculate D2E/DX2 analytically ! ! D27 D(38,2,3,36) -63.8073 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -58.0504 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,33) 63.8336 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,34) -178.9855 calculate D2E/DX2 analytically ! ! D31 D(35,3,4,5) 64.5489 calculate D2E/DX2 analytically ! ! D32 D(35,3,4,33) -173.5671 calculate D2E/DX2 analytically ! ! D33 D(35,3,4,34) -56.3861 calculate D2E/DX2 analytically ! ! D34 D(36,3,4,5) -178.3844 calculate D2E/DX2 analytically ! ! D35 D(36,3,4,33) -56.5004 calculate D2E/DX2 analytically ! ! D36 D(36,3,4,34) 60.6805 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 50.4994 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,10) 172.0079 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,29) -65.9203 calculate D2E/DX2 analytically ! ! D40 D(33,4,5,6) -71.6469 calculate D2E/DX2 analytically ! ! D41 D(33,4,5,10) 49.8617 calculate D2E/DX2 analytically ! ! D42 D(33,4,5,29) 171.9334 calculate D2E/DX2 analytically ! ! D43 D(34,4,5,6) 174.7829 calculate D2E/DX2 analytically ! ! D44 D(34,4,5,10) -63.7086 calculate D2E/DX2 analytically ! ! D45 D(34,4,5,29) 58.3631 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -49.6983 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) 120.5792 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,28) -171.2688 calculate D2E/DX2 analytically ! ! D49 D(10,5,6,1) -165.4772 calculate D2E/DX2 analytically ! ! D50 D(10,5,6,7) 4.8003 calculate D2E/DX2 analytically ! ! D51 D(10,5,6,28) 72.9523 calculate D2E/DX2 analytically ! ! D52 D(29,5,6,1) 66.5086 calculate D2E/DX2 analytically ! ! D53 D(29,5,6,7) -123.2139 calculate D2E/DX2 analytically ! ! D54 D(29,5,6,28) -55.0618 calculate D2E/DX2 analytically ! ! D55 D(4,5,10,9) -142.7536 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,11) 88.183 calculate D2E/DX2 analytically ! ! D57 D(4,5,10,23) -27.4755 calculate D2E/DX2 analytically ! ! D58 D(6,5,10,9) -28.0354 calculate D2E/DX2 analytically ! ! D59 D(6,5,10,11) -157.0988 calculate D2E/DX2 analytically ! ! D60 D(6,5,10,23) 87.2427 calculate D2E/DX2 analytically ! ! D61 D(29,5,10,9) 97.9399 calculate D2E/DX2 analytically ! ! D62 D(29,5,10,11) -31.1235 calculate D2E/DX2 analytically ! ! D63 D(29,5,10,23) -146.782 calculate D2E/DX2 analytically ! ! D64 D(4,5,29,30) 64.9073 calculate D2E/DX2 analytically ! ! D65 D(4,5,29,31) -174.5294 calculate D2E/DX2 analytically ! ! D66 D(4,5,29,32) -54.6962 calculate D2E/DX2 analytically ! ! D67 D(6,5,29,30) -48.437 calculate D2E/DX2 analytically ! ! D68 D(6,5,29,31) 72.1263 calculate D2E/DX2 analytically ! ! D69 D(6,5,29,32) -168.0405 calculate D2E/DX2 analytically ! ! D70 D(10,5,29,30) -177.2955 calculate D2E/DX2 analytically ! ! D71 D(10,5,29,31) -56.7321 calculate D2E/DX2 analytically ! ! D72 D(10,5,29,32) 63.1011 calculate D2E/DX2 analytically ! ! D73 D(1,6,7,8) 162.6311 calculate D2E/DX2 analytically ! ! D74 D(1,6,7,27) 14.4335 calculate D2E/DX2 analytically ! ! D75 D(5,6,7,8) -7.8018 calculate D2E/DX2 analytically ! ! D76 D(5,6,7,27) -155.9994 calculate D2E/DX2 analytically ! ! D77 D(6,7,8,9) 33.2524 calculate D2E/DX2 analytically ! ! D78 D(6,7,8,25) -87.3093 calculate D2E/DX2 analytically ! ! D79 D(6,7,8,26) 158.729 calculate D2E/DX2 analytically ! ! D80 D(27,7,8,9) -178.9353 calculate D2E/DX2 analytically ! ! D81 D(27,7,8,25) 60.5029 calculate D2E/DX2 analytically ! ! D82 D(27,7,8,26) -53.4588 calculate D2E/DX2 analytically ! ! D83 D(28,7,8,9) -59.6857 calculate D2E/DX2 analytically ! ! D84 D(28,7,8,25) 179.7525 calculate D2E/DX2 analytically ! ! D85 D(28,7,8,26) 65.7908 calculate D2E/DX2 analytically ! ! D86 D(7,8,9,10) -54.3127 calculate D2E/DX2 analytically ! ! D87 D(7,8,9,18) -177.0071 calculate D2E/DX2 analytically ! ! D88 D(7,8,9,24) 65.1646 calculate D2E/DX2 analytically ! ! D89 D(25,8,9,10) 63.9247 calculate D2E/DX2 analytically ! ! D90 D(25,8,9,18) -58.7697 calculate D2E/DX2 analytically ! ! D91 D(25,8,9,24) -176.598 calculate D2E/DX2 analytically ! ! D92 D(26,8,9,10) -178.2636 calculate D2E/DX2 analytically ! ! D93 D(26,8,9,18) 59.042 calculate D2E/DX2 analytically ! ! D94 D(26,8,9,24) -58.7863 calculate D2E/DX2 analytically ! ! D95 D(8,9,10,5) 52.7584 calculate D2E/DX2 analytically ! ! D96 D(8,9,10,11) -176.8458 calculate D2E/DX2 analytically ! ! D97 D(8,9,10,23) -62.7391 calculate D2E/DX2 analytically ! ! D98 D(18,9,10,5) 175.0007 calculate D2E/DX2 analytically ! ! D99 D(18,9,10,11) -54.6035 calculate D2E/DX2 analytically ! ! D100 D(18,9,10,23) 59.5032 calculate D2E/DX2 analytically ! ! D101 D(24,9,10,5) -66.1091 calculate D2E/DX2 analytically ! ! D102 D(24,9,10,11) 64.2867 calculate D2E/DX2 analytically ! ! D103 D(24,9,10,23) 178.3934 calculate D2E/DX2 analytically ! ! D104 D(8,9,18,17) 177.076 calculate D2E/DX2 analytically ! ! D105 D(8,9,18,19) 55.9679 calculate D2E/DX2 analytically ! ! D106 D(8,9,18,20) -59.9928 calculate D2E/DX2 analytically ! ! D107 D(10,9,18,17) 55.0502 calculate D2E/DX2 analytically ! ! D108 D(10,9,18,19) -66.0579 calculate D2E/DX2 analytically ! ! D109 D(10,9,18,20) 177.9814 calculate D2E/DX2 analytically ! ! D110 D(24,9,18,17) -64.7614 calculate D2E/DX2 analytically ! ! D111 D(24,9,18,19) 174.1306 calculate D2E/DX2 analytically ! ! D112 D(24,9,18,20) 58.1699 calculate D2E/DX2 analytically ! ! D113 D(5,10,11,12) -50.8576 calculate D2E/DX2 analytically ! ! D114 D(5,10,11,13) 66.5707 calculate D2E/DX2 analytically ! ! D115 D(5,10,11,14) -172.7802 calculate D2E/DX2 analytically ! ! D116 D(9,10,11,12) 177.5701 calculate D2E/DX2 analytically ! ! D117 D(9,10,11,13) -65.0016 calculate D2E/DX2 analytically ! ! D118 D(9,10,11,14) 55.6475 calculate D2E/DX2 analytically ! ! D119 D(23,10,11,12) 64.2721 calculate D2E/DX2 analytically ! ! D120 D(23,10,11,13) -178.2995 calculate D2E/DX2 analytically ! ! D121 D(23,10,11,14) -57.6504 calculate D2E/DX2 analytically ! ! D122 D(10,11,14,15) -178.5986 calculate D2E/DX2 analytically ! ! D123 D(10,11,14,16) 65.0384 calculate D2E/DX2 analytically ! ! D124 D(10,11,14,17) -56.2854 calculate D2E/DX2 analytically ! ! D125 D(12,11,14,15) 58.9345 calculate D2E/DX2 analytically ! ! D126 D(12,11,14,16) -57.4286 calculate D2E/DX2 analytically ! ! D127 D(12,11,14,17) -178.7524 calculate D2E/DX2 analytically ! ! D128 D(13,11,14,15) -57.3683 calculate D2E/DX2 analytically ! ! D129 D(13,11,14,16) -173.7313 calculate D2E/DX2 analytically ! ! D130 D(13,11,14,17) 64.9449 calculate D2E/DX2 analytically ! ! D131 D(11,14,17,18) 55.4306 calculate D2E/DX2 analytically ! ! D132 D(11,14,17,21) -65.578 calculate D2E/DX2 analytically ! ! D133 D(11,14,17,22) 177.3712 calculate D2E/DX2 analytically ! ! D134 D(15,14,17,18) 177.1033 calculate D2E/DX2 analytically ! ! D135 D(15,14,17,21) 56.0947 calculate D2E/DX2 analytically ! ! D136 D(15,14,17,22) -60.9561 calculate D2E/DX2 analytically ! ! D137 D(16,14,17,18) -65.8462 calculate D2E/DX2 analytically ! ! D138 D(16,14,17,21) 173.1453 calculate D2E/DX2 analytically ! ! D139 D(16,14,17,22) 56.0945 calculate D2E/DX2 analytically ! ! D140 D(14,17,18,9) -55.1914 calculate D2E/DX2 analytically ! ! D141 D(14,17,18,19) 65.7124 calculate D2E/DX2 analytically ! ! D142 D(14,17,18,20) -177.3443 calculate D2E/DX2 analytically ! ! D143 D(21,17,18,9) 65.8264 calculate D2E/DX2 analytically ! ! D144 D(21,17,18,19) -173.2698 calculate D2E/DX2 analytically ! ! D145 D(21,17,18,20) -56.3265 calculate D2E/DX2 analytically ! ! D146 D(22,17,18,9) -177.5332 calculate D2E/DX2 analytically ! ! D147 D(22,17,18,19) -56.6293 calculate D2E/DX2 analytically ! ! D148 D(22,17,18,20) 60.3139 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 0.183362 -0.131315 -0.144317 2 6 0 -0.069997 -0.005674 1.385577 3 6 0 1.260489 0.176041 2.112519 4 6 0 1.983195 1.402341 1.561199 5 6 0 2.291048 1.389762 -0.004746 6 6 0 0.969444 1.047928 -0.643725 7 6 0 0.319307 1.958465 -1.606151 8 6 0 0.871395 3.334885 -1.846705 9 6 0 2.397794 3.398253 -1.727090 10 6 0 2.841949 2.832130 -0.359081 11 6 0 4.371791 2.960905 -0.189409 12 1 0 4.678565 2.598200 0.799125 13 1 0 4.881813 2.331389 -0.929876 14 6 0 4.839343 4.413473 -0.369142 15 1 0 5.929149 4.459517 -0.266597 16 1 0 4.423250 5.035438 0.436114 17 6 0 4.404749 4.973863 -1.728369 18 6 0 2.887823 4.847991 -1.911002 19 1 0 2.379074 5.492226 -1.178357 20 1 0 2.588013 5.206898 -2.903562 21 1 0 4.918359 4.428217 -2.532505 22 1 0 4.703951 6.023392 -1.823578 23 1 0 2.392474 3.506126 0.386137 24 1 0 2.834111 2.790628 -2.532272 25 1 0 0.406297 3.985215 -1.087746 26 1 0 0.519549 3.700295 -2.817792 27 1 0 -0.761199 1.845609 -1.695154 28 35 0 1.089628 0.616442 -2.957827 29 6 0 3.312088 0.254953 -0.306611 30 1 0 2.899980 -0.735059 -0.101405 31 1 0 3.617063 0.282612 -1.355846 32 1 0 4.198771 0.378895 0.317053 33 1 0 1.379990 2.291709 1.782095 34 1 0 2.952501 1.555296 2.047196 35 1 0 1.874666 -0.727343 2.018631 36 1 0 1.085576 0.323046 3.184571 37 1 0 -0.734789 0.843887 1.586807 38 1 0 -0.599079 -0.908244 1.706802 39 1 0 0.754412 -1.050248 -0.308904 40 1 0 -0.756365 -0.226123 -0.695840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555813 0.000000 3 C 2.519519 1.526977 0.000000 4 C 2.915524 2.495787 1.526457 0.000000 5 C 2.602978 3.074862 2.649147 1.595968 0.000000 6 C 1.502646 2.511689 2.905473 2.452547 1.507243 7 C 2.553942 3.599978 4.229818 3.620760 2.603014 8 C 3.922506 4.742700 5.079876 4.072423 3.031787 9 C 4.457210 5.231196 5.139913 3.868901 2.647999 10 C 3.987005 4.424522 3.957856 2.543467 1.584131 11 C 5.206419 5.568722 4.768075 3.346512 2.613826 12 H 5.342956 5.447287 4.390342 3.045629 2.794060 13 H 5.362597 5.945050 5.197661 3.933264 2.907678 14 C 6.510284 6.834437 6.076403 4.577195 3.971073 15 H 7.355593 7.658810 6.767920 5.315798 4.767362 16 H 6.708866 6.819353 6.035489 4.518747 4.246363 17 C 6.811179 7.383482 6.903469 5.425951 4.503819 18 C 5.935383 6.570708 6.376837 4.974639 3.993657 19 H 6.124917 6.542066 6.351608 4.938527 4.267941 20 H 6.472426 7.254837 7.227234 5.896995 4.802276 21 H 6.993780 7.739151 7.282668 5.876182 4.746002 22 H 7.818955 8.333001 7.844859 6.341399 5.531797 23 H 4.288651 4.404019 3.918067 2.444215 2.154547 24 H 4.611567 5.621628 5.557557 4.405440 2.940363 25 H 4.229134 4.719257 5.047885 4.021785 3.385491 26 H 4.684199 5.634722 6.105516 5.157365 4.048456 27 H 2.684310 3.660044 4.623100 4.281591 3.518734 28 Br 3.048983 4.538384 5.092304 4.673082 3.280568 29 C 3.156654 3.790769 3.172928 2.563429 1.556097 30 H 2.783228 3.400571 2.901636 2.858885 2.212466 31 H 3.664620 4.603577 4.194562 3.525970 2.193073 32 H 4.073903 4.417242 3.449398 2.739364 2.182846 33 H 3.318738 2.745480 2.144647 1.097099 2.199166 34 H 3.913504 3.465525 2.183922 1.095054 2.162265 35 H 2.809644 2.168704 1.096417 2.180958 2.957966 36 H 3.478783 2.163282 1.096130 2.146145 3.572505 37 H 2.188792 1.097359 2.168762 2.774882 3.462183 38 H 2.154640 1.094415 2.190497 3.468162 4.069774 39 H 1.094361 2.154543 2.761013 3.319998 2.899554 40 H 1.093734 2.202725 3.480850 3.905293 3.517872 6 7 8 9 10 6 C 0.000000 7 C 1.475811 0.000000 8 C 2.585913 1.502398 0.000000 9 C 2.955992 2.531348 1.532390 0.000000 10 C 2.602052 2.946556 2.519697 1.545709 0.000000 11 C 3.929612 4.408477 3.890921 2.540157 1.544600 12 H 4.271152 5.019735 4.694430 3.496250 2.183878 13 H 4.127443 4.627405 4.234505 2.818528 2.176602 14 C 5.135991 5.290367 4.369343 2.972517 2.547613 15 H 6.031570 6.286493 5.416864 3.966080 3.491095 16 H 5.384707 5.520957 4.551794 3.385603 2.826202 17 C 5.328296 5.079212 3.896774 2.551552 2.984010 18 C 4.441469 3.878088 2.521826 1.541329 2.544457 19 H 4.693045 4.112556 2.715494 2.164760 2.821627 20 H 5.002366 4.169247 2.751029 2.165980 3.489756 21 H 5.530621 5.301800 4.247778 2.839501 3.403343 22 H 6.331970 5.982977 4.681570 3.495573 3.974413 23 H 3.021318 3.265346 2.707136 2.115985 1.100749 24 H 3.174996 2.806142 2.149064 1.099045 2.173602 25 H 3.023565 2.093807 1.102390 2.172405 2.791587 26 H 3.458905 2.131230 1.095596 2.192867 3.491778 27 H 2.176448 1.090024 2.215011 3.520079 3.967492 28 Br 2.357052 2.054617 2.944852 3.311266 3.838409 29 C 2.496084 3.680692 4.220765 3.568477 2.620234 30 H 2.683304 4.022338 4.870901 4.469822 3.576954 31 H 2.846526 3.707604 4.134732 3.366252 2.845063 32 H 3.435004 4.609121 4.948854 4.066763 2.883832 33 H 2.756835 3.565993 3.809865 3.817688 2.648397 34 H 3.380975 4.521416 4.760295 4.236676 2.726297 35 H 3.325530 4.771976 5.696409 5.596841 4.388508 36 H 3.898050 5.119842 5.867776 5.941652 4.683782 37 H 2.814483 3.542370 4.535846 5.226832 4.531296 38 H 3.436837 4.476283 5.726591 6.270468 5.486250 39 H 2.135577 3.305226 4.648431 4.949860 4.408309 40 H 2.145772 2.599646 4.081038 4.914091 4.734362 11 12 13 14 15 11 C 0.000000 12 H 1.096753 0.000000 13 H 1.097590 1.761233 0.000000 14 C 1.536509 2.164698 2.156687 0.000000 15 H 2.162674 2.482786 2.462881 1.095587 0.000000 16 H 2.167398 2.477316 3.063999 1.099278 1.758755 17 C 2.534064 3.479508 2.801401 1.533103 2.173735 18 C 2.954172 3.951342 3.357363 2.524791 3.479172 19 H 3.369944 4.192074 4.039348 2.805612 3.807994 20 H 3.948794 4.988548 4.174387 3.481565 4.321499 21 H 2.818126 3.808703 2.639402 2.164855 2.481333 22 H 3.487071 4.314065 3.802792 2.173834 2.524084 23 H 2.132186 2.494214 3.051017 2.716781 3.720630 24 H 2.807572 3.812774 2.640389 3.366558 4.183029 25 H 4.193013 4.871998 4.773919 4.511285 5.603672 26 H 4.721744 5.620865 4.946461 5.016486 6.028996 27 H 5.464316 6.031489 5.715349 6.302246 7.323527 28 Br 4.892161 5.560803 4.629718 5.931197 6.740394 29 C 2.908417 2.929287 2.676581 4.430543 4.952674 30 H 3.979212 3.883933 3.743946 5.508194 6.015545 31 H 3.017191 3.336560 2.445103 4.419453 4.896809 32 H 2.636896 2.321187 2.415287 4.142344 4.470608 33 H 3.644931 3.455541 4.429348 4.593128 5.439796 34 H 2.998754 2.371630 3.631463 4.191425 4.759052 35 H 4.971344 4.517553 5.205043 6.396778 6.968832 36 H 5.398264 4.876089 5.947565 6.591755 7.244388 37 H 5.806365 5.744777 6.331870 6.902075 7.804868 38 H 6.578411 6.400981 6.891115 7.887120 8.678993 39 H 5.402691 5.471552 5.371826 6.822210 7.558916 40 H 6.059010 6.304775 6.195538 7.276299 8.175302 16 17 18 19 20 16 H 0.000000 17 C 2.165438 0.000000 18 C 2.810983 1.533057 0.000000 19 H 2.644585 2.162076 1.100287 0.000000 20 H 3.814569 2.176216 1.097213 1.761079 0.000000 21 H 3.070269 1.099163 2.164614 3.068192 2.484862 22 H 2.482147 1.095490 2.165071 2.470526 2.512016 23 H 2.542705 3.267207 2.706071 2.528323 3.708502 24 H 4.046709 2.807077 2.149792 3.055942 2.456987 25 H 4.422785 4.168386 2.753199 2.484178 3.090240 26 H 5.254465 4.231265 2.783559 3.058856 2.560421 27 H 6.449483 6.039379 4.730354 4.840063 4.896503 28 Br 6.493028 5.611480 4.715439 5.348127 4.829120 29 C 4.963806 5.048110 4.883654 5.390686 5.638280 30 H 5.992322 6.123980 5.869007 6.341155 6.576950 31 H 5.142997 4.771483 4.656466 5.357630 5.263361 32 H 4.663471 5.033876 5.162909 5.629716 6.022999 33 H 4.312905 5.354108 4.737837 4.472779 5.649162 34 H 4.107320 5.296274 5.149112 5.121760 6.162553 35 H 6.496868 7.276337 6.895858 7.011291 7.742873 36 H 6.395367 7.535515 7.048978 6.886850 7.948252 37 H 6.745263 7.379834 6.433571 6.240941 7.088039 38 H 7.884529 8.452093 7.640761 7.626242 8.295058 39 H 7.144999 7.185385 6.473592 6.797018 7.017566 40 H 7.469522 7.398856 6.364225 6.539367 6.751046 21 22 23 24 25 21 H 0.000000 22 H 1.758731 0.000000 23 H 3.968478 4.069693 0.000000 24 H 2.650620 3.801226 3.037119 0.000000 25 H 4.758390 4.813050 2.519276 3.067242 0.000000 26 H 4.467750 4.888197 3.716276 2.503241 1.757005 27 H 6.295109 6.880279 4.127317 3.810523 2.511953 28 Br 5.419382 6.601891 4.607578 2.819823 3.913155 29 C 4.995082 6.124816 3.449017 3.407591 4.792562 30 H 6.053389 7.203947 4.299175 4.282981 5.428841 31 H 4.501548 5.861455 3.863310 2.878739 4.908173 32 H 5.003478 6.057876 3.612071 3.974595 5.418659 33 H 5.974989 6.162390 2.109177 4.580082 3.471603 34 H 5.752559 6.165578 2.622687 4.744638 4.713334 35 H 7.520419 8.266793 4.566774 5.831585 5.832143 36 H 8.014213 8.406435 4.435224 6.467506 5.667945 37 H 7.859659 8.248509 4.278890 5.787371 4.280567 38 H 8.768789 9.414526 5.493651 6.590766 5.724179 39 H 7.231627 8.241935 4.891510 4.901106 5.107218 40 H 7.565626 8.375159 5.001554 5.036346 4.386427 26 27 28 29 30 26 H 0.000000 27 H 2.518033 0.000000 28 Br 3.139228 2.555535 0.000000 29 C 5.096537 4.588018 3.478354 0.000000 30 H 5.719928 4.754379 3.641851 1.091818 0.000000 31 H 4.838640 4.661252 3.010932 1.093009 1.767339 32 H 5.864778 5.549913 4.521950 1.091112 1.761493 33 H 4.887068 4.107914 5.035642 3.499153 3.875469 34 H 5.847084 5.280250 5.422362 2.713044 3.140855 35 H 6.695619 5.230686 5.214133 2.904796 2.354969 36 H 6.910468 5.435118 6.149403 4.141298 3.899908 37 H 5.397492 3.431532 4.902441 4.506561 4.307514 38 H 6.554533 4.379874 5.189910 4.550174 3.942464 39 H 5.377484 3.550318 3.147542 2.871456 2.178500 40 H 4.641917 2.300158 3.038781 4.115245 3.739148 31 32 33 34 35 31 H 0.000000 32 H 1.773765 0.000000 33 H 4.345991 3.708198 0.000000 34 H 3.693516 2.435263 1.756523 0.000000 35 H 3.929765 3.085547 3.068441 2.524478 0.000000 36 H 5.198600 4.232938 2.435006 2.509476 1.756529 37 H 5.283262 5.115517 2.570335 3.783408 3.076441 38 H 5.345447 5.158246 3.763254 4.335738 2.499875 39 H 3.326766 3.781254 3.991529 4.143871 2.603201 40 H 4.452111 5.093660 4.128396 4.945037 3.813384 36 37 38 39 40 36 H 0.000000 37 H 2.477470 0.000000 38 H 2.556940 1.761470 0.000000 39 H 3.768286 3.065810 2.432114 0.000000 40 H 4.330350 2.521084 2.502542 1.763901 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 2.721957 0.416119 0.284082 2 6 0 2.980062 1.817029 0.909690 3 6 0 2.115271 2.860250 0.205782 4 6 0 0.645210 2.462284 0.308803 5 6 0 0.260969 1.035714 -0.294826 6 6 0 1.256277 0.087123 0.322684 7 6 0 0.822553 -1.054686 1.151041 8 6 0 -0.618649 -1.205440 1.547790 9 6 0 -1.591314 -0.689927 0.481775 10 6 0 -1.245644 0.771931 0.117491 11 6 0 -2.264739 1.333491 -0.898326 12 1 0 -2.042293 2.383909 -1.121945 13 1 0 -2.185832 0.784611 -1.845537 14 6 0 -3.705190 1.215402 -0.376773 15 1 0 -4.398029 1.599941 -1.133355 16 1 0 -3.827545 1.851867 0.511121 17 6 0 -4.051137 -0.235198 -0.021127 18 6 0 -3.043939 -0.805969 0.983879 19 1 0 -3.136095 -0.264982 1.937542 20 1 0 -3.268243 -1.858246 1.198999 21 1 0 -4.047964 -0.848417 -0.933329 22 1 0 -5.063625 -0.297341 0.392523 23 1 0 -1.395760 1.339286 1.048738 24 1 0 -1.492541 -1.321652 -0.412129 25 1 0 -0.738959 -0.627859 2.479019 26 1 0 -0.813189 -2.251087 1.810672 27 1 0 1.563385 -1.420574 1.861990 28 35 0 1.215409 -2.089994 -0.579639 29 6 0 0.475668 1.068177 -1.835699 30 1 0 1.525715 1.203647 -2.102372 31 1 0 0.129434 0.136703 -2.290834 32 1 0 -0.084677 1.897380 -2.270396 33 1 0 0.353706 2.473785 1.366404 34 1 0 -0.006509 3.179333 -0.201340 35 1 0 2.427521 2.974658 -0.838987 36 1 0 2.248677 3.839833 0.679198 37 1 0 2.754824 1.795189 1.983462 38 1 0 4.049247 2.029234 0.811938 39 1 0 3.063588 0.451760 -0.754977 40 1 0 3.301710 -0.358978 0.793360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5323375 0.3698563 0.2642963 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 1643.4505303281 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= 7.23D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-13362/556292/Gau-18864.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) = -3157.51052730 A.U. after 1 cycles NFock= 1 Conv=0.22D-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 0.19847222D+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= 1.85D+02 5.01D+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= 2.10D+01 5.25D-01. 120 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 5.25D-01 9.21D-02. 120 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.24D-03 3.47D-03. 120 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.48D-06 1.01D-04. 61 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.15D-09 2.69D-06. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 7.97D-13 7.84D-08. 2 vectors produced by pass 7 Test12= 1.69D-14 1.00D-09 XBig12= 6.21D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 666 with 123 vectors. Isotropic polarizability for W= 0.000000 166.00 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 -- -483.09784 -62.05866 -56.57872 -56.57498 -56.57407 Alpha occ. eigenvalues -- -10.45367 -10.43279 -10.37234 -10.35779 -10.34539 Alpha occ. eigenvalues -- -10.33707 -10.33614 -10.32705 -10.32371 -10.32186 Alpha occ. eigenvalues -- -10.32033 -10.29895 -10.29560 -10.28419 -10.28250 Alpha occ. eigenvalues -- -8.76793 -6.72189 -6.70972 -6.70656 -2.83741 Alpha occ. eigenvalues -- -2.83476 -2.83222 -2.82253 -2.82239 -1.05892 Alpha occ. eigenvalues -- -0.98226 -0.96823 -0.92333 -0.90890 -0.89875 Alpha occ. eigenvalues -- -0.85730 -0.85118 -0.83170 -0.78607 -0.76977 Alpha occ. eigenvalues -- -0.75383 -0.71956 -0.70617 -0.67643 -0.66539 Alpha occ. eigenvalues -- -0.65118 -0.62586 -0.60571 -0.60494 -0.59377 Alpha occ. eigenvalues -- -0.58347 -0.56872 -0.56255 -0.56040 -0.54877 Alpha occ. eigenvalues -- -0.54182 -0.54137 -0.52630 -0.51780 -0.50610 Alpha occ. eigenvalues -- -0.49884 -0.49837 -0.48845 -0.48346 -0.47245 Alpha occ. eigenvalues -- -0.46979 -0.46657 -0.46050 -0.45850 -0.45013 Alpha occ. eigenvalues -- -0.44597 -0.42929 -0.41607 -0.41180 Alpha virt. eigenvalues -- -0.26381 -0.18528 -0.06659 -0.04562 -0.03866 Alpha virt. eigenvalues -- -0.03127 -0.02559 -0.01294 -0.00333 -0.00084 Alpha virt. eigenvalues -- 0.00597 0.01360 0.01631 0.02015 0.02240 Alpha virt. eigenvalues -- 0.03245 0.03824 0.04181 0.05023 0.05271 Alpha virt. eigenvalues -- 0.05889 0.05968 0.06577 0.06754 0.07435 Alpha virt. eigenvalues -- 0.07693 0.08723 0.08960 0.09285 0.09995 Alpha virt. eigenvalues -- 0.10444 0.11423 0.11693 0.12209 0.13372 Alpha virt. eigenvalues -- 0.14532 0.15127 0.15672 0.16153 0.17488 Alpha virt. eigenvalues -- 0.18118 0.18899 0.20289 0.21858 0.26621 Alpha virt. eigenvalues -- 0.26776 0.27644 0.29394 0.32108 0.33131 Alpha virt. eigenvalues -- 0.34729 0.36071 0.37405 0.37904 0.38309 Alpha virt. eigenvalues -- 0.39197 0.40850 0.42759 0.43691 0.44639 Alpha virt. eigenvalues -- 0.44850 0.46769 0.46992 0.47433 0.49054 Alpha virt. eigenvalues -- 0.50653 0.51762 0.52254 0.52444 0.54456 Alpha virt. eigenvalues -- 0.54732 0.55984 0.56245 0.57726 0.59245 Alpha virt. eigenvalues -- 0.59687 0.62300 0.63859 0.63953 0.65129 Alpha virt. eigenvalues -- 0.65677 0.67676 0.68765 0.69374 0.69918 Alpha virt. eigenvalues -- 0.70630 0.71287 0.72021 0.72928 0.73088 Alpha virt. eigenvalues -- 0.74448 0.75789 0.76206 0.76884 0.77845 Alpha virt. eigenvalues -- 0.77982 0.78808 0.79354 0.80653 0.81053 Alpha virt. eigenvalues -- 0.81361 0.82347 0.83081 0.83565 0.83982 Alpha virt. eigenvalues -- 0.84459 0.84851 0.86238 0.87151 0.87388 Alpha virt. eigenvalues -- 0.87761 0.90158 0.91896 0.93919 0.97687 Alpha virt. eigenvalues -- 1.00566 1.02245 1.02991 1.04736 1.06082 Alpha virt. eigenvalues -- 1.07307 1.10312 1.12562 1.12605 1.19177 Alpha virt. eigenvalues -- 1.22687 1.23499 1.28102 1.29085 1.32029 Alpha virt. eigenvalues -- 1.36762 1.37413 1.39523 1.42747 1.43694 Alpha virt. eigenvalues -- 1.46999 1.50358 1.50552 1.51549 1.54860 Alpha virt. eigenvalues -- 1.55229 1.58019 1.59309 1.60664 1.64415 Alpha virt. eigenvalues -- 1.65978 1.66622 1.67678 1.68741 1.69551 Alpha virt. eigenvalues -- 1.71706 1.73156 1.73809 1.75714 1.76384 Alpha virt. eigenvalues -- 1.77625 1.79890 1.81463 1.82345 1.83005 Alpha virt. eigenvalues -- 1.84160 1.86596 1.87181 1.88147 1.89818 Alpha virt. eigenvalues -- 1.90352 1.91035 1.92049 1.94318 1.94681 Alpha virt. eigenvalues -- 1.95975 1.98857 2.00372 2.02654 2.03923 Alpha virt. eigenvalues -- 2.06062 2.08013 2.08972 2.12039 2.13566 Alpha virt. eigenvalues -- 2.14797 2.16922 2.18555 2.21265 2.22532 Alpha virt. eigenvalues -- 2.23569 2.24606 2.25669 2.26454 2.27869 Alpha virt. eigenvalues -- 2.29691 2.30906 2.31570 2.33721 2.36888 Alpha virt. eigenvalues -- 2.38560 2.42153 2.46065 2.47286 2.48901 Alpha virt. eigenvalues -- 2.50378 2.53797 2.56340 2.57045 2.61149 Alpha virt. eigenvalues -- 2.63139 2.64394 2.65975 2.70711 2.75150 Alpha virt. eigenvalues -- 2.78793 2.82869 3.95924 4.03420 4.05706 Alpha virt. eigenvalues -- 4.10578 4.13178 4.18119 4.23080 4.26071 Alpha virt. eigenvalues -- 4.35012 4.42037 4.43941 4.46209 4.47701 Alpha virt. eigenvalues -- 4.53328 4.66358 8.52873 74.55524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.149338 0.329112 -0.044697 -0.021149 -0.040860 0.355040 2 C 0.329112 5.046037 0.369958 -0.048506 -0.014673 -0.027334 3 C -0.044697 0.369958 5.030269 0.353552 -0.031243 -0.019198 4 C -0.021149 -0.048506 0.353552 5.129567 0.341185 -0.032784 5 C -0.040860 -0.014673 -0.031243 0.341185 5.010350 0.363526 6 C 0.355040 -0.027334 -0.019198 -0.032784 0.363526 5.088984 7 C -0.052074 -0.000141 0.000373 0.002484 -0.042442 0.304810 8 C 0.003941 -0.000095 0.000001 0.000076 -0.011427 -0.039609 9 C 0.000144 0.000000 -0.000133 0.003006 -0.028932 -0.012445 10 C 0.003572 0.000043 0.003740 -0.044655 0.339982 -0.036150 11 C -0.000077 -0.000006 -0.000010 -0.003439 -0.030111 0.003201 12 H 0.000003 -0.000000 -0.000084 0.000030 -0.001391 0.000155 13 H -0.000003 0.000000 0.000003 0.000210 -0.009621 -0.000079 14 C 0.000001 0.000000 0.000001 -0.000025 0.003698 -0.000093 15 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000097 0.000001 16 H -0.000000 0.000000 -0.000000 0.000004 -0.000112 -0.000003 17 C 0.000000 -0.000000 0.000000 -0.000003 0.000082 0.000003 18 C 0.000003 0.000000 0.000001 -0.000098 0.003483 0.000417 19 H -0.000000 0.000000 0.000000 -0.000013 0.000059 -0.000036 20 H -0.000000 -0.000000 -0.000000 0.000002 -0.000118 -0.000006 21 H -0.000000 0.000000 -0.000000 -0.000000 -0.000022 -0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000006 -0.000000 23 H -0.000195 0.000008 0.000626 -0.006420 -0.052999 -0.002099 24 H -0.000054 -0.000001 0.000004 0.000002 -0.002091 -0.001671 25 H -0.000137 0.000008 -0.000001 0.000028 0.000506 -0.003283 26 H -0.000097 0.000000 -0.000000 0.000003 0.000093 0.004633 27 H -0.002564 -0.000033 0.000009 -0.000109 0.002403 -0.042580 28 Br -0.024366 0.002580 -0.000196 0.001509 -0.013342 0.059738 29 C -0.004741 -0.000781 -0.002782 -0.045568 0.360579 -0.058389 30 H 0.002099 -0.000568 0.002139 -0.004972 -0.030492 -0.006157 31 H -0.000111 -0.000011 0.000004 0.004457 -0.029265 -0.006490 32 H 0.000050 0.000050 -0.000152 -0.005256 -0.026113 0.005156 33 H -0.000535 -0.004135 -0.040559 0.370422 -0.037950 -0.005922 34 H 0.000365 0.004422 -0.026694 0.370456 -0.030609 0.005267 35 H -0.003678 -0.038808 0.379759 -0.037772 -0.004562 -0.001672 36 H 0.004335 -0.029719 0.373207 -0.026952 0.003597 0.000683 37 H -0.039567 0.376784 -0.038555 -0.003575 -0.000886 -0.004013 38 H -0.029267 0.377811 -0.026652 0.004412 0.000310 0.004232 39 H 0.370677 -0.031088 -0.004214 0.000081 -0.003885 -0.032437 40 H 0.374621 -0.025394 0.004116 0.000001 0.003511 -0.039812 7 8 9 10 11 12 1 C -0.052074 0.003941 0.000144 0.003572 -0.000077 0.000003 2 C -0.000141 -0.000095 0.000000 0.000043 -0.000006 -0.000000 3 C 0.000373 0.000001 -0.000133 0.003740 -0.000010 -0.000084 4 C 0.002484 0.000076 0.003006 -0.044655 -0.003439 0.000030 5 C -0.042442 -0.011427 -0.028932 0.339982 -0.030111 -0.001391 6 C 0.304810 -0.039609 -0.012445 -0.036150 0.003201 0.000155 7 C 5.222526 0.319105 -0.037094 -0.014382 0.000465 -0.000018 8 C 0.319105 5.151553 0.350643 -0.041667 0.004235 -0.000146 9 C -0.037094 0.350643 5.021687 0.360899 -0.034019 0.004643 10 C -0.014382 -0.041667 0.360899 5.066487 0.370965 -0.038531 11 C 0.000465 0.004235 -0.034019 0.370965 5.049058 0.370910 12 H -0.000018 -0.000146 0.004643 -0.038531 0.370910 0.582253 13 H -0.000011 0.000075 -0.007401 -0.035874 0.370786 -0.035687 14 C -0.000007 0.000165 -0.015244 -0.030998 0.368850 -0.029780 15 H -0.000000 0.000006 0.000256 0.004166 -0.031366 -0.002526 16 H 0.000001 -0.000030 -0.000848 -0.006750 -0.040399 -0.003742 17 C -0.000167 0.003663 -0.035360 -0.012908 -0.043114 0.004565 18 C 0.004291 -0.039777 0.376482 -0.035189 -0.013991 0.000060 19 H 0.000153 -0.006874 -0.041309 -0.008867 -0.000632 -0.000025 20 H 0.000028 -0.004096 -0.034331 0.004783 0.000073 0.000012 21 H 0.000005 0.000023 -0.005661 -0.001433 -0.004520 -0.000027 22 H 0.000002 -0.000116 0.004418 0.000267 0.004659 -0.000145 23 H 0.000377 -0.005209 -0.052697 0.370214 -0.043962 -0.004599 24 H -0.005943 -0.047803 0.372521 -0.047779 -0.004193 -0.000072 25 H -0.034360 0.358254 -0.031849 -0.006071 0.000006 -0.000000 26 H -0.029960 0.366937 -0.028830 0.004592 -0.000122 0.000002 27 H 0.366456 -0.029322 0.003540 -0.000202 0.000007 -0.000000 28 Br 0.173002 -0.046047 -0.004942 -0.002713 -0.000008 0.000000 29 C 0.003001 0.000452 -0.001128 -0.041874 -0.009406 -0.003795 30 H 0.000069 -0.000014 -0.000079 0.004309 0.000403 -0.000056 31 H 0.000079 -0.000007 0.000949 -0.003751 -0.001046 0.000201 32 H -0.000163 -0.000017 0.000069 -0.006889 0.003637 0.002584 33 H 0.000318 0.000048 0.000168 -0.006778 0.000024 0.000084 34 H -0.000144 -0.000007 0.000150 -0.003246 0.001526 0.004603 35 H -0.000036 -0.000000 0.000001 0.000017 0.000002 0.000003 36 H 0.000009 -0.000001 0.000001 -0.000088 0.000001 0.000003 37 H 0.000877 -0.000091 0.000001 -0.000047 0.000001 0.000000 38 H -0.000103 0.000003 -0.000000 0.000004 0.000000 -0.000000 39 H 0.003425 -0.000139 0.000003 -0.000026 0.000002 0.000000 40 H -0.004618 0.000368 0.000001 -0.000092 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 0.000003 0.000001 -0.000000 -0.000000 0.000000 0.000001 4 C 0.000210 -0.000025 -0.000001 0.000004 -0.000003 -0.000098 5 C -0.009621 0.003698 -0.000097 -0.000112 0.000082 0.003483 6 C -0.000079 -0.000093 0.000001 -0.000003 0.000003 0.000417 7 C -0.000011 -0.000007 -0.000000 0.000001 -0.000167 0.004291 8 C 0.000075 0.000165 0.000006 -0.000030 0.003663 -0.039777 9 C -0.007401 -0.015244 0.000256 -0.000848 -0.035360 0.376482 10 C -0.035874 -0.030998 0.004166 -0.006750 -0.012908 -0.035189 11 C 0.370786 0.368850 -0.031366 -0.040399 -0.043114 -0.013991 12 H -0.035687 -0.029780 -0.002526 -0.003742 0.004565 0.000060 13 H 0.586488 -0.037632 -0.003905 0.005528 -0.004434 -0.000543 14 C -0.037632 4.998860 0.375827 0.375386 0.382497 -0.045017 15 H -0.003905 0.375827 0.558834 -0.032643 -0.030905 0.004693 16 H 0.005528 0.375386 -0.032643 0.589798 -0.039487 -0.004426 17 C -0.004434 0.382497 -0.030905 -0.039487 4.988859 0.374502 18 C -0.000543 -0.045017 0.004693 -0.004426 0.374502 5.024595 19 H 0.000144 -0.004293 -0.000046 0.004658 -0.037628 0.372140 20 H -0.000029 0.004640 -0.000145 -0.000045 -0.028556 0.370456 21 H 0.004767 -0.040204 -0.004044 0.005557 0.375870 -0.039815 22 H -0.000049 -0.030800 -0.002219 -0.004099 0.375676 -0.030307 23 H 0.006157 -0.003149 -0.000026 0.006094 -0.001248 -0.005370 24 H 0.004739 -0.000722 -0.000021 0.000149 -0.002237 -0.038051 25 H 0.000005 -0.000031 0.000000 -0.000007 0.000062 -0.004359 26 H 0.000002 0.000007 -0.000000 0.000000 -0.000013 -0.002277 27 H -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000076 28 Br -0.000074 -0.000001 -0.000000 -0.000000 0.000003 0.000130 29 C 0.004194 0.000369 0.000003 0.000009 -0.000037 -0.000053 30 H 0.000127 -0.000007 -0.000000 0.000000 0.000000 0.000002 31 H 0.001189 -0.000037 0.000001 -0.000001 0.000007 -0.000044 32 H -0.000715 0.000048 0.000000 -0.000004 0.000007 0.000001 33 H -0.000012 -0.000003 0.000000 -0.000014 0.000001 -0.000023 34 H -0.000048 -0.000160 0.000003 0.000002 0.000003 0.000001 35 H -0.000002 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 -0.000195 -0.000054 2 C 0.000000 -0.000000 0.000000 0.000000 0.000008 -0.000001 3 C 0.000000 -0.000000 -0.000000 0.000000 0.000626 0.000004 4 C -0.000013 0.000002 -0.000000 0.000000 -0.006420 0.000002 5 C 0.000059 -0.000118 -0.000022 0.000006 -0.052999 -0.002091 6 C -0.000036 -0.000006 -0.000001 -0.000000 -0.002099 -0.001671 7 C 0.000153 0.000028 0.000005 0.000002 0.000377 -0.005943 8 C -0.006874 -0.004096 0.000023 -0.000116 -0.005209 -0.047803 9 C -0.041309 -0.034331 -0.005661 0.004418 -0.052697 0.372521 10 C -0.008867 0.004783 -0.001433 0.000267 0.370214 -0.047779 11 C -0.000632 0.000073 -0.004520 0.004659 -0.043962 -0.004193 12 H -0.000025 0.000012 -0.000027 -0.000145 -0.004599 -0.000072 13 H 0.000144 -0.000029 0.004767 -0.000049 0.006157 0.004739 14 C -0.004293 0.004640 -0.040204 -0.030800 -0.003149 -0.000722 15 H -0.000046 -0.000145 -0.004044 -0.002219 -0.000026 -0.000021 16 H 0.004658 -0.000045 0.005557 -0.004099 0.006094 0.000149 17 C -0.037628 -0.028556 0.375870 0.375676 -0.001248 -0.002237 18 C 0.372140 0.370456 -0.039815 -0.030307 -0.005370 -0.038051 19 H 0.596600 -0.034843 0.005625 -0.004325 0.006335 0.005858 20 H -0.034843 0.572886 -0.004027 -0.002288 -0.000070 -0.004774 21 H 0.005625 -0.004027 0.590052 -0.032676 0.000211 0.004685 22 H -0.004325 -0.002288 -0.032676 0.556623 -0.000051 -0.000071 23 H 0.006335 -0.000070 0.000211 -0.000051 0.624129 0.006707 24 H 0.005858 -0.004774 0.004685 -0.000071 0.006707 0.592690 25 H 0.004982 -0.000267 0.000006 -0.000002 0.005351 0.005220 26 H -0.000285 0.004120 -0.000003 -0.000003 0.000030 -0.002906 27 H 0.000000 -0.000001 -0.000000 -0.000000 -0.000030 0.000014 28 Br -0.000010 0.000018 -0.000012 0.000000 -0.000033 0.009332 29 C -0.000000 0.000002 -0.000005 0.000000 0.004602 0.000835 30 H 0.000000 -0.000000 0.000000 -0.000000 -0.000120 -0.000029 31 H 0.000000 0.000001 0.000002 -0.000000 -0.000038 0.000663 32 H -0.000000 0.000000 -0.000001 -0.000000 0.000054 -0.000020 33 H -0.000007 0.000000 -0.000000 -0.000000 0.007549 0.000001 34 H -0.000000 0.000000 0.000000 -0.000000 -0.000829 -0.000005 35 H -0.000000 0.000000 -0.000000 -0.000000 -0.000002 -0.000000 36 H 0.000000 0.000000 0.000000 -0.000000 -0.000020 -0.000000 37 H -0.000000 0.000000 -0.000000 -0.000000 -0.000010 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 -0.000006 -0.000000 40 H 0.000000 -0.000000 0.000000 -0.000000 0.000004 0.000001 25 26 27 28 29 30 1 C -0.000137 -0.000097 -0.002564 -0.024366 -0.004741 0.002099 2 C 0.000008 0.000000 -0.000033 0.002580 -0.000781 -0.000568 3 C -0.000001 -0.000000 0.000009 -0.000196 -0.002782 0.002139 4 C 0.000028 0.000003 -0.000109 0.001509 -0.045568 -0.004972 5 C 0.000506 0.000093 0.002403 -0.013342 0.360579 -0.030492 6 C -0.003283 0.004633 -0.042580 0.059738 -0.058389 -0.006157 7 C -0.034360 -0.029960 0.366456 0.173002 0.003001 0.000069 8 C 0.358254 0.366937 -0.029322 -0.046047 0.000452 -0.000014 9 C -0.031849 -0.028830 0.003540 -0.004942 -0.001128 -0.000079 10 C -0.006071 0.004592 -0.000202 -0.002713 -0.041874 0.004309 11 C 0.000006 -0.000122 0.000007 -0.000008 -0.009406 0.000403 12 H -0.000000 0.000002 -0.000000 0.000000 -0.003795 -0.000056 13 H 0.000005 0.000002 -0.000000 -0.000074 0.004194 0.000127 14 C -0.000031 0.000007 0.000000 -0.000001 0.000369 -0.000007 15 H 0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.000000 16 H -0.000007 0.000000 -0.000000 -0.000000 0.000009 0.000000 17 C 0.000062 -0.000013 0.000001 0.000003 -0.000037 0.000000 18 C -0.004359 -0.002277 -0.000076 0.000130 -0.000053 0.000002 19 H 0.004982 -0.000285 0.000000 -0.000010 -0.000000 0.000000 20 H -0.000267 0.004120 -0.000001 0.000018 0.000002 -0.000000 21 H 0.000006 -0.000003 -0.000000 -0.000012 -0.000005 0.000000 22 H -0.000002 -0.000003 -0.000000 0.000000 0.000000 -0.000000 23 H 0.005351 0.000030 -0.000030 -0.000033 0.004602 -0.000120 24 H 0.005220 -0.002906 0.000014 0.009332 0.000835 -0.000029 25 H 0.535466 -0.025644 -0.001211 0.004271 0.000002 0.000000 26 H -0.025644 0.514326 -0.002544 -0.004465 0.000011 -0.000000 27 H -0.001211 -0.002544 0.483978 -0.025492 -0.000112 -0.000003 28 Br 0.004271 -0.004465 -0.025492 34.790069 -0.009048 -0.000117 29 C 0.000002 0.000011 -0.000112 -0.009048 5.161045 0.367645 30 H 0.000000 -0.000000 -0.000003 -0.000117 0.367645 0.542489 31 H 0.000000 0.000003 -0.000002 0.005966 0.372727 -0.028000 32 H -0.000000 0.000000 0.000003 0.000373 0.371434 -0.025622 33 H 0.000203 0.000001 -0.000017 -0.000045 0.005137 -0.000039 34 H -0.000002 -0.000000 0.000005 -0.000023 -0.009170 -0.000124 35 H 0.000000 0.000000 0.000001 -0.000026 0.002614 0.002356 36 H 0.000000 0.000000 -0.000001 0.000004 0.000071 -0.000039 37 H 0.000021 0.000001 0.000192 -0.000077 0.000054 -0.000002 38 H -0.000000 -0.000000 -0.000025 -0.000046 -0.000039 -0.000001 39 H -0.000002 0.000003 0.000164 -0.006956 0.001167 0.004434 40 H -0.000001 -0.000008 0.004985 0.000779 0.000046 -0.000025 31 32 33 34 35 36 1 C -0.000111 0.000050 -0.000535 0.000365 -0.003678 0.004335 2 C -0.000011 0.000050 -0.004135 0.004422 -0.038808 -0.029719 3 C 0.000004 -0.000152 -0.040559 -0.026694 0.379759 0.373207 4 C 0.004457 -0.005256 0.370422 0.370456 -0.037772 -0.026952 5 C -0.029265 -0.026113 -0.037950 -0.030609 -0.004562 0.003597 6 C -0.006490 0.005156 -0.005922 0.005267 -0.001672 0.000683 7 C 0.000079 -0.000163 0.000318 -0.000144 -0.000036 0.000009 8 C -0.000007 -0.000017 0.000048 -0.000007 -0.000000 -0.000001 9 C 0.000949 0.000069 0.000168 0.000150 0.000001 0.000001 10 C -0.003751 -0.006889 -0.006778 -0.003246 0.000017 -0.000088 11 C -0.001046 0.003637 0.000024 0.001526 0.000002 0.000001 12 H 0.000201 0.002584 0.000084 0.004603 0.000003 0.000003 13 H 0.001189 -0.000715 -0.000012 -0.000048 -0.000002 0.000000 14 C -0.000037 0.000048 -0.000003 -0.000160 0.000000 -0.000000 15 H 0.000001 0.000000 0.000000 0.000003 0.000000 0.000000 16 H -0.000001 -0.000004 -0.000014 0.000002 -0.000000 0.000000 17 C 0.000007 0.000007 0.000001 0.000003 -0.000000 0.000000 18 C -0.000044 0.000001 -0.000023 0.000001 -0.000000 -0.000000 19 H 0.000000 -0.000000 -0.000007 -0.000000 -0.000000 0.000000 20 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000002 -0.000001 -0.000000 0.000000 -0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 23 H -0.000038 0.000054 0.007549 -0.000829 -0.000002 -0.000020 24 H 0.000663 -0.000020 0.000001 -0.000005 -0.000000 -0.000000 25 H 0.000000 -0.000000 0.000203 -0.000002 0.000000 0.000000 26 H 0.000003 0.000000 0.000001 -0.000000 0.000000 0.000000 27 H -0.000002 0.000003 -0.000017 0.000005 0.000001 -0.000001 28 Br 0.005966 0.000373 -0.000045 -0.000023 -0.000026 0.000004 29 C 0.372727 0.371434 0.005137 -0.009170 0.002614 0.000071 30 H -0.028000 -0.025622 -0.000039 -0.000124 0.002356 -0.000039 31 H 0.522363 -0.024011 -0.000144 0.000064 -0.000061 0.000001 32 H -0.024011 0.506564 0.000100 0.004641 0.000352 -0.000041 33 H -0.000144 0.000100 0.571388 -0.030183 0.005114 -0.004085 34 H 0.000064 0.004641 -0.030183 0.522795 -0.003057 -0.001741 35 H -0.000061 0.000352 0.005114 -0.003057 0.554874 -0.029291 36 H 0.000001 -0.000041 -0.004085 -0.001741 -0.029291 0.525704 37 H 0.000001 0.000002 0.005267 -0.000056 0.004974 -0.003862 38 H 0.000000 -0.000000 -0.000039 -0.000138 -0.003372 -0.001546 39 H 0.000265 -0.000073 0.000102 -0.000066 0.003347 0.000092 40 H -0.000013 0.000002 -0.000034 0.000011 0.000009 -0.000122 37 38 39 40 1 C -0.039567 -0.029267 0.370677 0.374621 2 C 0.376784 0.377811 -0.031088 -0.025394 3 C -0.038555 -0.026652 -0.004214 0.004116 4 C -0.003575 0.004412 0.000081 0.000001 5 C -0.000886 0.000310 -0.003885 0.003511 6 C -0.004013 0.004232 -0.032437 -0.039812 7 C 0.000877 -0.000103 0.003425 -0.004618 8 C -0.000091 0.000003 -0.000139 0.000368 9 C 0.000001 -0.000000 0.000003 0.000001 10 C -0.000047 0.000004 -0.000026 -0.000092 11 C 0.000001 0.000000 0.000002 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 -0.000010 -0.000000 -0.000006 0.000004 24 H 0.000000 0.000000 -0.000000 0.000001 25 H 0.000021 -0.000000 -0.000002 -0.000001 26 H 0.000001 -0.000000 0.000003 -0.000008 27 H 0.000192 -0.000025 0.000164 0.004985 28 Br -0.000077 -0.000046 -0.006956 0.000779 29 C 0.000054 -0.000039 0.001167 0.000046 30 H -0.000002 -0.000001 0.004434 -0.000025 31 H 0.000001 0.000000 0.000265 -0.000013 32 H 0.000002 -0.000000 -0.000073 0.000002 33 H 0.005267 -0.000039 0.000102 -0.000034 34 H -0.000056 -0.000138 -0.000066 0.000011 35 H 0.004974 -0.003372 0.003347 0.000009 36 H -0.003862 -0.001546 0.000092 -0.000122 37 H 0.563928 -0.029792 0.004777 -0.003146 38 H -0.029792 0.514421 -0.005558 -0.002144 39 H 0.004777 -0.005558 0.507239 -0.028050 40 H -0.003146 -0.002144 -0.028050 0.521889 Mulliken charges: 1 1 C -0.329130 2 C -0.285519 3 C -0.282589 4 C -0.300188 5 C 0.009875 6 C 0.176419 7 C -0.180191 8 C -0.287052 9 C -0.127277 10 C -0.107077 11 C -0.288385 12 H 0.150511 13 H 0.151705 14 C -0.272146 15 H 0.164155 16 H 0.145423 17 C -0.269704 18 C -0.271840 19 H 0.142639 20 H 0.156575 21 H 0.145647 22 H 0.165498 23 H 0.140735 24 H 0.155021 25 H 0.192838 26 H 0.202392 27 H 0.242568 28 Br 0.090267 29 C -0.469070 30 H 0.170392 31 H 0.184090 32 H 0.193949 33 H 0.164597 34 H 0.191988 35 H 0.168920 36 H 0.189801 37 H 0.166799 38 H 0.197531 39 H 0.216722 40 H 0.193114 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080706 2 C 0.078811 3 C 0.076132 4 C 0.056396 5 C 0.009875 6 C 0.176419 7 C 0.062377 8 C 0.108177 9 C 0.027744 10 C 0.033657 11 C 0.013831 14 C 0.037432 17 C 0.041440 18 C 0.027374 28 Br 0.090267 29 C 0.079360 APT charges: 1 1 C -0.180047 2 C 0.204358 3 C 0.016957 4 C 0.173530 5 C -0.209140 6 C 0.660054 7 C 0.248451 8 C -0.027473 9 C 0.036465 10 C 0.073438 11 C 0.079498 12 H -0.035112 13 H -0.025922 14 C 0.122202 15 H -0.034456 16 H -0.035404 17 C 0.096700 18 C 0.131473 19 H -0.036381 20 H -0.039295 21 H -0.031515 22 H -0.029961 23 H -0.038934 24 H -0.022378 25 H 0.021694 26 H 0.021348 27 H 0.018342 28 Br -0.256900 29 C 0.041394 30 H 0.006484 31 H 0.016434 32 H 0.033250 33 H -0.019070 34 H -0.006972 35 H -0.008028 36 H 0.006933 37 H -0.016019 38 H -0.008353 39 H 0.047024 40 H 0.005330 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.127692 2 C 0.179986 3 C 0.015862 4 C 0.147487 5 C -0.209140 6 C 0.660054 7 C 0.266793 8 C 0.015569 9 C 0.014088 10 C 0.034505 11 C 0.018464 14 C 0.052342 17 C 0.035224 18 C 0.055797 28 Br -0.256900 29 C 0.097562 Electronic spatial extent (au): = 4429.4151 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0234 Y= 1.0131 Z= 1.7600 Tot= 3.6421 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.7828 YY= -93.1459 ZZ= -99.5349 XY= 3.1344 XZ= 1.8374 YZ= -1.7121 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0384 YY= -0.3247 ZZ= -6.7137 XY= 3.1344 XZ= 1.8374 YZ= -1.7121 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.9828 YYY= -54.1902 ZZZ= -13.4195 XYY= 28.8965 XXY= -6.8811 XXZ= 0.0231 XZZ= 18.5451 YZZ= -25.7211 YYZ= -5.2764 XYZ= 5.1751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2884.2450 YYYY= -1598.5436 ZZZZ= -644.1744 XXXY= -35.3573 XXXZ= -4.6566 YYYX= -50.2516 YYYZ= 50.5480 ZZZX= -18.5067 ZZZY= 32.8550 XXYY= -761.4989 XXZZ= -613.5635 YYZZ= -369.8902 XXYZ= 10.6802 YYXZ= -2.8168 ZZXY= -30.6144 N-N= 1.643450530328D+03 E-N=-1.075120042906D+04 KE= 3.135859134805D+03 Exact polarizability: 179.914 4.981 177.174 0.283 1.730 140.907 Approx polarizability: 231.618 -1.005 285.861 -4.735 26.148 243.866 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.2665 -3.2527 -0.0076 -0.0054 0.0043 6.7884 Low frequencies --- 56.2170 83.0813 100.2072 Diagonal vibrational polarizability: 8.5935621 69.9334149 5.6905720 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 -- 56.2114 83.0795 100.2065 Red. masses -- 3.5382 3.9615 4.2260 Frc consts -- 0.0066 0.0161 0.0250 IR Inten -- 0.1770 6.7767 5.7575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.07 0.01 -0.03 0.15 0.03 -0.07 0.03 2 6 -0.04 0.05 -0.01 -0.07 -0.01 0.13 0.09 -0.03 -0.10 3 6 -0.01 0.01 -0.11 0.00 -0.06 -0.03 0.08 -0.06 -0.13 4 6 -0.02 0.03 -0.10 -0.01 -0.03 -0.13 0.07 -0.03 -0.02 5 6 -0.02 -0.01 0.01 0.02 -0.07 -0.03 0.01 -0.02 0.04 6 6 -0.03 0.01 0.04 0.01 -0.06 0.04 0.01 -0.04 0.05 7 6 -0.04 -0.03 -0.02 -0.02 -0.05 0.04 -0.01 0.00 0.09 8 6 -0.05 -0.08 -0.08 -0.02 -0.05 0.02 -0.02 -0.00 0.07 9 6 -0.03 -0.02 -0.08 -0.03 -0.03 0.04 0.02 -0.02 0.02 10 6 -0.01 0.01 0.04 0.01 -0.05 -0.03 0.01 0.00 0.08 11 6 -0.02 0.14 0.13 0.02 -0.10 -0.06 0.02 0.04 0.09 12 1 0.01 0.15 0.22 0.06 -0.12 -0.15 -0.01 0.07 0.20 13 1 -0.07 0.22 0.07 -0.01 -0.18 -0.01 0.08 0.13 0.05 14 6 -0.01 0.13 0.16 0.03 0.01 -0.02 -0.00 -0.07 -0.00 15 1 -0.02 0.24 0.23 0.03 -0.03 -0.04 0.03 -0.03 -0.01 16 1 0.04 0.02 0.24 0.08 0.10 -0.07 -0.09 -0.17 0.06 17 6 -0.04 0.09 -0.02 -0.03 0.06 0.12 0.06 -0.13 -0.16 18 6 -0.04 -0.05 -0.10 -0.01 0.08 0.11 -0.01 -0.12 -0.10 19 1 -0.03 -0.17 -0.03 0.06 0.14 0.08 -0.13 -0.17 -0.08 20 1 -0.05 -0.08 -0.23 -0.06 0.10 0.19 0.04 -0.14 -0.17 21 1 -0.06 0.21 -0.10 -0.12 -0.01 0.17 0.20 -0.05 -0.21 22 1 -0.03 0.06 -0.01 -0.01 0.15 0.18 0.01 -0.23 -0.28 23 1 0.05 -0.07 0.10 0.01 -0.01 -0.05 0.04 -0.02 0.10 24 1 -0.01 0.05 -0.12 -0.10 -0.07 0.06 0.10 0.01 0.02 25 1 -0.10 -0.15 -0.05 -0.01 -0.06 0.03 -0.05 0.00 0.06 26 1 -0.04 -0.10 -0.17 -0.03 -0.05 0.01 -0.02 -0.00 0.07 27 1 -0.06 -0.01 0.02 -0.03 -0.10 0.01 -0.01 -0.05 0.07 28 35 0.08 -0.03 0.02 0.01 0.10 -0.06 -0.06 0.11 0.00 29 6 -0.05 -0.11 -0.01 0.04 -0.17 -0.03 -0.03 -0.08 0.04 30 1 -0.05 -0.17 -0.03 0.05 -0.24 -0.01 -0.02 -0.20 0.01 31 1 -0.11 -0.12 0.05 -0.01 -0.17 0.02 -0.14 -0.05 0.06 32 1 -0.03 -0.11 -0.03 0.09 -0.16 -0.08 0.05 -0.02 0.04 33 1 -0.03 0.12 -0.11 -0.09 0.07 -0.15 0.14 0.01 0.00 34 1 0.00 0.00 -0.17 0.05 -0.06 -0.24 0.06 -0.02 0.01 35 1 0.01 -0.08 -0.11 0.10 -0.15 -0.02 0.01 -0.15 -0.16 36 1 -0.01 0.04 -0.19 -0.03 -0.02 -0.11 0.13 -0.03 -0.21 37 1 -0.08 0.13 -0.01 -0.21 0.04 0.10 0.16 0.06 -0.09 38 1 -0.04 0.04 0.02 -0.06 -0.01 0.25 0.09 -0.06 -0.18 39 1 0.00 -0.04 0.08 0.09 -0.05 0.18 0.02 -0.18 0.02 40 1 -0.04 0.04 0.13 -0.02 -0.01 0.22 0.01 -0.05 0.09 4 5 6 A A A Frequencies -- 127.4990 139.8768 169.7636 Red. masses -- 4.2689 2.9741 3.3688 Frc consts -- 0.0409 0.0343 0.0572 IR Inten -- 10.1290 1.7169 0.3324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.10 -0.00 0.04 0.11 -0.03 -0.04 0.01 2 6 0.08 -0.10 -0.15 0.06 0.15 -0.14 0.02 -0.07 0.02 3 6 -0.03 -0.09 0.00 -0.07 0.07 -0.11 0.09 -0.04 -0.02 4 6 -0.01 -0.14 0.14 -0.03 0.00 0.10 0.06 0.06 -0.02 5 6 -0.04 -0.06 -0.03 0.01 -0.00 0.10 -0.04 0.05 0.05 6 6 -0.03 -0.08 -0.05 0.00 0.02 0.11 -0.05 0.01 0.01 7 6 -0.06 0.01 0.06 -0.01 -0.07 -0.01 -0.04 -0.02 -0.03 8 6 -0.08 -0.03 -0.02 -0.02 -0.08 -0.01 -0.03 0.00 0.00 9 6 -0.07 -0.03 -0.03 -0.02 -0.01 0.02 -0.05 0.09 0.08 10 6 -0.04 -0.04 -0.05 0.00 -0.01 0.04 -0.05 0.10 0.09 11 6 -0.03 -0.03 -0.05 0.05 -0.03 -0.02 -0.05 0.06 0.05 12 1 0.01 -0.05 -0.09 0.08 -0.05 -0.06 -0.12 0.09 0.11 13 1 -0.08 -0.07 -0.04 0.09 -0.07 0.00 0.08 0.11 0.04 14 6 -0.02 0.06 -0.01 0.03 0.01 -0.08 -0.11 -0.08 -0.13 15 1 -0.03 0.08 0.01 0.07 -0.03 -0.14 -0.04 -0.22 -0.26 16 1 0.04 0.09 -0.02 -0.00 0.07 -0.13 -0.32 -0.02 -0.20 17 6 -0.09 0.09 0.04 -0.00 0.04 0.00 -0.02 -0.08 -0.04 18 6 -0.07 0.03 -0.00 -0.02 0.06 0.03 -0.05 0.12 0.10 19 1 -0.01 0.03 0.01 -0.00 0.10 0.01 -0.08 0.28 0.01 20 1 -0.12 0.04 0.00 -0.06 0.07 0.08 -0.02 0.15 0.26 21 1 -0.18 0.07 0.05 -0.02 -0.01 0.04 0.13 -0.17 0.02 22 1 -0.07 0.16 0.10 -0.01 0.09 0.00 -0.05 -0.13 -0.14 23 1 -0.05 -0.03 -0.05 -0.04 -0.01 0.03 -0.03 0.11 0.08 24 1 -0.09 -0.05 -0.02 -0.06 0.01 0.01 -0.10 0.12 0.05 25 1 -0.12 -0.04 -0.01 -0.01 -0.13 0.02 0.04 -0.05 0.05 26 1 -0.06 -0.03 -0.03 -0.03 -0.09 -0.08 -0.06 -0.01 -0.05 27 1 -0.08 0.03 0.09 -0.02 -0.11 -0.02 -0.04 -0.02 -0.03 28 35 0.09 0.07 0.04 -0.01 -0.03 -0.04 0.07 -0.02 -0.03 29 6 -0.04 0.06 -0.01 0.06 0.01 0.10 -0.10 0.00 0.04 30 1 -0.03 0.05 -0.01 0.08 -0.06 0.13 -0.10 -0.07 -0.01 31 1 -0.06 0.10 -0.08 0.02 0.03 0.08 -0.18 0.01 0.07 32 1 -0.01 0.11 0.04 0.13 0.05 0.10 -0.06 0.03 0.05 33 1 0.13 -0.30 0.18 0.11 -0.04 0.14 0.05 0.13 -0.03 34 1 -0.10 -0.09 0.33 -0.15 -0.03 0.20 0.12 0.08 -0.07 35 1 -0.16 -0.01 -0.03 -0.21 0.03 -0.15 0.11 -0.11 -0.03 36 1 -0.01 -0.11 0.05 -0.05 0.10 -0.18 0.15 -0.03 -0.07 37 1 0.25 -0.10 -0.12 0.24 0.29 -0.10 -0.02 -0.05 0.02 38 1 0.06 -0.09 -0.32 0.04 0.15 -0.34 0.03 -0.12 0.06 39 1 -0.06 -0.15 -0.12 0.00 -0.14 0.11 -0.04 -0.03 0.00 40 1 -0.02 -0.10 -0.10 -0.01 0.12 0.24 -0.06 -0.08 -0.02 7 8 9 A A A Frequencies -- 214.2421 253.2156 262.1129 Red. masses -- 2.9035 1.6741 1.7912 Frc consts -- 0.0785 0.0632 0.0725 IR Inten -- 1.5287 0.6314 0.9680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.11 0.01 -0.00 0.07 0.01 -0.03 0.07 2 6 0.09 -0.01 0.01 -0.00 0.02 0.04 -0.03 0.01 -0.01 3 6 0.14 -0.02 -0.06 -0.00 -0.02 -0.02 -0.04 -0.03 -0.05 4 6 0.10 0.07 -0.03 0.01 -0.03 0.05 -0.02 -0.05 -0.01 5 6 0.02 0.07 -0.00 -0.00 0.00 -0.00 0.01 -0.04 -0.05 6 6 -0.02 0.05 0.03 0.01 -0.00 -0.01 0.00 -0.04 -0.01 7 6 -0.04 0.01 -0.03 -0.00 0.02 0.00 -0.03 -0.00 0.01 8 6 -0.04 -0.02 -0.08 0.01 0.14 0.07 -0.02 0.08 0.06 9 6 -0.01 0.02 -0.08 0.00 0.04 0.02 -0.02 0.00 0.03 10 6 -0.02 0.04 -0.05 -0.02 0.03 -0.03 -0.00 -0.02 -0.03 11 6 -0.09 -0.08 -0.06 -0.03 -0.02 -0.05 -0.03 0.06 0.04 12 1 -0.15 -0.09 -0.16 -0.04 -0.03 -0.11 -0.04 0.08 0.13 13 1 -0.11 -0.16 -0.01 -0.08 -0.07 -0.02 -0.05 0.15 -0.02 14 6 -0.07 -0.07 0.05 -0.01 0.01 0.04 -0.03 -0.00 0.06 15 1 -0.11 -0.07 0.09 -0.05 0.05 0.10 -0.04 0.05 0.10 16 1 0.01 -0.04 0.04 0.07 -0.02 0.07 -0.02 -0.08 0.12 17 6 -0.10 -0.05 0.11 -0.02 0.00 0.00 0.02 -0.03 -0.04 18 6 0.01 -0.08 -0.03 -0.01 -0.04 -0.03 -0.03 0.03 0.04 19 1 0.05 -0.18 0.03 -0.05 -0.13 0.01 -0.05 0.11 -0.01 20 1 0.09 -0.12 -0.10 0.03 -0.07 -0.12 -0.02 0.05 0.11 21 1 -0.27 -0.06 0.12 -0.04 0.04 -0.02 0.15 -0.01 -0.06 22 1 -0.04 0.01 0.26 -0.01 -0.01 0.02 -0.02 -0.12 -0.14 23 1 -0.05 0.05 -0.06 -0.04 0.07 -0.06 0.05 -0.01 -0.03 24 1 0.00 0.06 -0.11 0.08 0.01 0.05 -0.03 -0.06 0.08 25 1 -0.09 -0.08 -0.05 0.09 0.31 -0.03 0.04 0.19 -0.00 26 1 -0.04 -0.04 -0.15 -0.05 0.20 0.25 -0.05 0.12 0.19 27 1 -0.07 0.02 0.00 -0.00 -0.01 -0.01 -0.03 -0.02 0.00 28 35 -0.01 0.00 0.01 0.02 -0.02 -0.03 0.01 -0.01 -0.02 29 6 0.07 0.12 0.01 -0.03 0.00 -0.01 0.10 0.07 -0.03 30 1 0.07 0.27 0.06 0.01 -0.41 -0.05 0.08 0.48 0.07 31 1 0.22 0.09 -0.03 -0.42 0.16 -0.03 0.50 -0.04 -0.10 32 1 -0.03 0.06 0.02 0.28 0.25 0.05 -0.17 -0.12 -0.05 33 1 0.09 0.13 -0.03 0.08 -0.10 0.07 0.02 -0.09 0.00 34 1 0.15 0.09 -0.06 -0.04 -0.02 0.13 -0.06 -0.06 0.03 35 1 0.14 -0.10 -0.07 -0.03 -0.11 -0.04 -0.05 -0.05 -0.05 36 1 0.19 0.01 -0.13 0.01 0.01 -0.10 -0.05 -0.01 -0.08 37 1 0.10 0.08 0.01 -0.03 0.06 0.03 -0.04 0.06 -0.01 38 1 0.10 -0.07 -0.02 -0.00 0.02 0.05 -0.03 0.02 -0.01 39 1 0.06 -0.13 0.12 0.08 -0.03 0.09 0.08 -0.11 0.09 40 1 -0.08 -0.04 0.19 -0.03 0.01 0.13 -0.03 0.00 0.17 10 11 12 A A A Frequencies -- 262.9647 280.4020 321.0591 Red. masses -- 1.9447 2.6556 2.2962 Frc consts -- 0.0792 0.1230 0.1395 IR Inten -- 1.1233 0.1740 0.0908 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.04 -0.04 -0.03 -0.06 -0.06 -0.09 2 6 -0.03 0.02 0.03 -0.13 -0.05 0.02 -0.07 -0.07 -0.08 3 6 -0.02 -0.02 -0.04 -0.01 -0.06 -0.14 -0.04 0.02 0.01 4 6 -0.00 -0.06 0.02 -0.02 0.05 -0.03 -0.06 0.08 -0.05 5 6 0.02 -0.02 -0.07 -0.03 0.03 0.04 -0.00 0.03 0.04 6 6 0.01 -0.01 -0.05 -0.03 -0.02 -0.02 -0.05 -0.02 0.03 7 6 0.01 0.00 -0.02 0.00 -0.01 0.02 -0.03 -0.02 0.02 8 6 0.00 -0.07 -0.08 0.02 -0.05 0.06 -0.03 0.00 0.02 9 6 0.01 -0.02 -0.06 0.02 -0.03 0.06 -0.00 0.02 0.01 10 6 0.03 -0.02 -0.04 0.02 -0.03 0.06 -0.01 0.03 -0.01 11 6 -0.01 0.07 0.04 0.08 -0.07 -0.01 -0.01 0.02 0.00 12 1 -0.04 0.11 0.18 0.14 -0.10 -0.10 -0.03 0.03 0.02 13 1 0.01 0.22 -0.04 0.09 -0.17 0.05 0.00 0.05 -0.01 14 6 -0.02 -0.04 0.00 0.09 0.04 -0.03 -0.00 -0.02 0.04 15 1 -0.02 -0.08 -0.02 0.11 0.06 -0.03 -0.03 -0.00 0.08 16 1 -0.09 -0.04 -0.00 0.13 0.06 -0.04 0.03 -0.05 0.06 17 6 0.04 -0.05 0.02 0.04 0.05 -0.02 0.01 -0.03 0.02 18 6 0.06 0.06 0.05 -0.01 -0.03 -0.01 0.01 -0.01 0.02 19 1 0.13 0.20 -0.02 -0.04 -0.09 0.02 0.00 -0.02 0.02 20 1 0.05 0.10 0.22 -0.04 -0.04 -0.10 0.04 -0.02 0.01 21 1 0.10 -0.08 0.05 0.02 0.07 -0.03 0.03 -0.02 0.01 22 1 0.03 -0.08 -0.00 0.03 0.09 -0.04 0.01 -0.04 0.01 23 1 0.08 -0.07 -0.01 -0.02 -0.01 0.05 -0.01 0.03 -0.01 24 1 -0.08 -0.02 -0.07 0.05 -0.02 0.05 0.00 0.02 0.01 25 1 -0.06 -0.17 -0.04 0.03 -0.07 0.07 -0.02 0.01 0.01 26 1 0.03 -0.10 -0.19 0.04 -0.06 0.03 -0.06 0.01 0.02 27 1 -0.01 0.04 0.01 0.04 0.02 -0.00 -0.02 -0.03 0.02 28 35 -0.02 0.01 0.03 0.01 -0.00 0.01 0.01 0.00 -0.00 29 6 0.01 0.09 -0.07 -0.06 0.21 0.04 0.23 0.00 0.06 30 1 0.06 -0.25 -0.07 -0.07 0.26 0.04 0.31 -0.33 0.22 31 1 -0.31 0.25 -0.17 -0.05 0.27 -0.09 0.00 0.13 -0.03 32 1 0.28 0.32 0.03 -0.08 0.26 0.16 0.56 0.20 -0.00 33 1 0.07 -0.14 0.04 0.03 0.14 -0.02 -0.16 0.19 -0.08 34 1 -0.06 -0.04 0.11 -0.02 0.02 -0.07 0.01 0.03 -0.20 35 1 -0.03 -0.09 -0.05 -0.00 -0.27 -0.16 -0.03 0.12 0.03 36 1 -0.03 0.01 -0.10 0.10 0.00 -0.30 0.00 -0.04 0.12 37 1 -0.09 0.05 0.02 -0.34 -0.03 -0.02 -0.05 -0.12 -0.08 38 1 -0.03 0.03 0.09 -0.11 -0.06 0.23 -0.07 -0.07 -0.08 39 1 0.10 -0.02 0.08 -0.02 -0.00 -0.02 -0.12 -0.07 -0.10 40 1 -0.02 0.02 0.12 -0.04 -0.04 -0.03 -0.03 -0.05 -0.12 13 14 15 A A A Frequencies -- 330.2926 343.5266 370.9979 Red. masses -- 1.9734 2.5578 2.1727 Frc consts -- 0.1268 0.1778 0.1762 IR Inten -- 0.7290 0.2481 0.6072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.07 -0.04 0.02 0.06 0.08 -0.11 2 6 0.07 0.02 -0.01 -0.05 -0.04 -0.01 -0.04 0.03 0.06 3 6 0.05 0.05 0.06 -0.04 -0.04 -0.03 0.03 -0.02 -0.08 4 6 0.03 0.03 -0.05 -0.03 0.00 0.08 0.05 -0.04 0.08 5 6 0.00 0.00 -0.04 -0.03 0.04 0.04 0.03 -0.01 0.02 6 6 -0.02 0.03 -0.01 -0.06 -0.00 0.03 0.06 0.02 -0.02 7 6 -0.04 0.01 -0.01 -0.01 -0.03 0.00 0.05 0.01 -0.03 8 6 -0.03 -0.06 0.02 0.00 -0.01 -0.06 0.02 -0.03 -0.03 9 6 -0.05 -0.02 0.07 0.07 0.10 -0.05 -0.05 0.03 0.03 10 6 0.01 -0.03 -0.01 -0.01 0.10 -0.05 -0.01 0.02 0.02 11 6 -0.00 -0.10 -0.03 -0.03 -0.01 -0.11 -0.05 -0.04 0.00 12 1 0.04 -0.14 -0.16 -0.05 -0.04 -0.27 -0.05 -0.07 -0.11 13 1 -0.10 -0.22 0.03 -0.11 -0.15 -0.04 -0.08 -0.13 0.05 14 6 0.04 0.01 0.10 0.05 0.00 0.08 -0.06 0.00 0.04 15 1 -0.01 0.21 0.25 -0.08 0.09 0.24 -0.05 0.10 0.08 16 1 0.22 -0.14 0.24 0.21 -0.09 0.17 0.00 -0.06 0.09 17 6 0.02 -0.02 -0.10 0.14 -0.04 -0.01 -0.08 -0.01 -0.05 18 6 -0.08 0.05 0.04 0.13 0.06 0.01 -0.09 0.02 -0.00 19 1 -0.14 0.17 -0.03 0.14 0.12 -0.03 -0.14 0.05 -0.02 20 1 -0.10 0.08 0.15 0.18 0.06 0.09 -0.07 0.03 0.02 21 1 0.26 0.05 -0.15 0.28 0.01 -0.04 -0.00 0.02 -0.08 22 1 -0.05 -0.14 -0.30 0.11 -0.16 -0.10 -0.09 -0.06 -0.11 23 1 0.01 0.02 -0.04 -0.09 0.14 -0.09 0.00 0.06 -0.00 24 1 -0.10 -0.05 0.08 0.05 0.13 -0.08 -0.07 0.06 0.01 25 1 -0.02 -0.15 0.07 -0.02 -0.09 -0.02 0.02 -0.14 0.03 26 1 0.02 -0.09 -0.06 -0.08 -0.02 -0.18 0.06 -0.06 -0.15 27 1 -0.03 0.03 -0.01 -0.01 -0.02 0.01 0.03 0.00 -0.02 28 35 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.01 29 6 -0.03 0.04 -0.05 -0.05 -0.07 0.04 0.11 -0.06 0.04 30 1 -0.02 -0.08 -0.07 -0.08 0.05 -0.01 0.12 -0.07 0.08 31 1 -0.16 0.11 -0.08 0.06 -0.18 0.16 0.14 -0.08 0.06 32 1 0.07 0.14 0.01 -0.19 -0.21 -0.04 0.13 -0.08 -0.04 33 1 -0.05 0.06 -0.07 0.06 -0.07 0.11 0.21 -0.14 0.12 34 1 0.08 0.03 -0.11 -0.08 0.03 0.18 -0.06 -0.03 0.23 35 1 0.09 0.15 0.08 -0.10 -0.12 -0.05 0.00 -0.21 -0.11 36 1 -0.01 0.01 0.15 0.04 -0.02 -0.09 0.06 0.06 -0.25 37 1 0.17 0.03 0.01 -0.06 -0.02 -0.01 -0.28 -0.03 0.01 38 1 0.07 -0.00 -0.11 -0.05 -0.07 -0.01 -0.02 0.05 0.30 39 1 -0.02 -0.00 0.02 -0.07 -0.06 0.01 -0.02 0.26 -0.12 40 1 -0.03 0.01 0.03 -0.08 -0.05 0.02 0.14 0.05 -0.26 16 17 18 A A A Frequencies -- 401.1596 420.1624 437.3215 Red. masses -- 2.3479 3.1534 3.0834 Frc consts -- 0.2226 0.3280 0.3474 IR Inten -- 3.2703 10.5120 4.5586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 -0.14 0.07 -0.03 -0.08 0.01 0.05 2 6 -0.04 0.02 -0.02 0.01 0.01 0.04 0.05 -0.03 0.02 3 6 -0.03 0.05 0.02 0.08 0.01 -0.03 0.02 -0.07 0.01 4 6 0.02 -0.06 -0.00 0.07 0.02 0.09 -0.01 0.00 0.03 5 6 0.02 -0.01 -0.09 -0.04 0.04 -0.03 -0.09 0.04 -0.05 6 6 -0.03 -0.04 -0.06 -0.12 0.10 0.00 -0.09 0.11 -0.01 7 6 -0.04 0.01 0.01 -0.12 0.09 -0.02 0.08 0.07 -0.00 8 6 -0.03 -0.05 0.02 -0.09 0.03 0.01 0.13 -0.10 0.09 9 6 -0.00 0.16 0.11 -0.07 -0.08 -0.01 0.06 -0.08 0.10 10 6 0.03 0.13 0.08 0.01 -0.06 -0.03 -0.08 -0.04 -0.03 11 6 0.05 -0.00 0.03 0.12 0.05 0.00 -0.10 0.03 -0.03 12 1 0.00 -0.02 -0.10 0.10 0.10 0.21 0.02 0.00 -0.02 13 1 0.11 -0.12 0.10 0.18 0.22 -0.10 -0.15 0.03 -0.03 14 6 0.04 -0.02 -0.02 0.15 -0.06 -0.01 -0.11 0.12 -0.05 15 1 0.06 -0.08 -0.07 0.12 -0.06 0.02 -0.12 -0.04 -0.13 16 1 -0.01 0.03 -0.06 0.16 -0.05 -0.01 -0.19 0.21 -0.12 17 6 0.00 -0.01 0.03 0.05 -0.03 0.06 0.07 0.08 -0.02 18 6 -0.02 -0.07 0.01 -0.03 -0.07 0.08 0.03 -0.04 0.00 19 1 -0.17 -0.31 0.13 0.01 -0.08 0.09 -0.00 -0.15 0.07 20 1 0.10 -0.15 -0.27 -0.04 -0.07 0.07 -0.07 -0.05 -0.15 21 1 -0.03 -0.02 0.03 0.02 -0.09 0.09 0.18 0.14 -0.06 22 1 0.00 0.04 0.03 0.03 0.10 0.02 0.05 -0.07 -0.08 23 1 0.11 0.24 0.03 0.01 -0.10 -0.01 -0.07 -0.02 -0.04 24 1 0.04 0.25 0.04 -0.10 -0.13 0.02 0.09 -0.11 0.12 25 1 -0.01 -0.30 0.17 -0.12 0.12 -0.05 0.12 -0.24 0.17 26 1 -0.04 -0.12 -0.25 -0.03 0.05 0.12 0.24 -0.15 -0.06 27 1 -0.02 0.03 0.01 -0.10 0.14 -0.01 0.18 0.17 -0.06 28 35 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 29 6 0.03 -0.01 -0.12 0.03 -0.06 -0.04 0.07 -0.02 -0.05 30 1 0.04 0.02 -0.07 0.04 -0.07 -0.01 0.11 -0.07 0.07 31 1 0.07 -0.02 -0.13 0.07 -0.12 0.04 0.11 -0.05 -0.03 32 1 0.03 -0.02 -0.14 0.03 -0.12 -0.16 0.15 -0.04 -0.17 33 1 0.09 -0.21 0.02 0.22 -0.13 0.13 -0.00 -0.04 0.03 34 1 -0.08 -0.05 0.14 -0.00 0.09 0.28 0.03 0.07 0.07 35 1 -0.01 0.17 0.04 0.05 -0.12 -0.06 -0.01 -0.16 -0.01 36 1 -0.10 0.00 0.13 0.12 0.06 -0.14 0.05 -0.03 -0.08 37 1 -0.04 0.03 -0.02 -0.04 0.03 0.03 0.16 0.02 0.05 38 1 -0.04 0.00 -0.01 0.03 -0.11 0.07 0.05 -0.07 -0.10 39 1 0.05 -0.08 0.05 -0.22 0.17 -0.05 -0.01 -0.04 0.07 40 1 -0.06 0.03 0.12 -0.13 -0.00 -0.16 -0.18 -0.05 0.08 19 20 21 A A A Frequencies -- 447.0403 460.2786 486.5265 Red. masses -- 3.3487 2.9415 3.5325 Frc consts -- 0.3943 0.3672 0.4927 IR Inten -- 4.9443 1.8898 13.3526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.11 -0.05 -0.05 -0.05 0.02 0.10 0.02 -0.03 2 6 -0.00 0.08 0.03 -0.06 -0.03 -0.03 0.05 0.01 0.03 3 6 0.09 0.10 -0.02 0.00 0.04 -0.00 -0.05 -0.09 0.01 4 6 0.12 -0.07 -0.04 0.01 0.05 0.06 -0.06 -0.04 -0.03 5 6 0.02 -0.08 -0.02 0.02 0.06 -0.04 0.01 -0.03 0.02 6 6 -0.06 -0.12 0.10 -0.04 0.03 -0.02 0.06 0.04 0.07 7 6 -0.02 -0.14 0.16 -0.03 0.12 0.08 -0.01 0.26 0.28 8 6 -0.05 -0.06 0.12 -0.02 0.00 0.05 -0.06 -0.01 0.02 9 6 0.08 -0.01 -0.01 0.09 -0.03 -0.06 -0.02 0.04 -0.01 10 6 0.01 0.00 -0.06 0.09 -0.03 0.07 -0.01 0.02 -0.03 11 6 -0.07 0.02 -0.03 0.01 -0.12 0.15 0.00 0.05 -0.05 12 1 -0.06 0.03 -0.01 0.03 -0.16 -0.01 -0.04 0.07 0.03 13 1 -0.11 0.05 -0.05 0.01 -0.25 0.21 0.01 0.12 -0.09 14 6 -0.08 0.03 -0.01 -0.05 -0.01 0.02 0.03 -0.02 0.00 15 1 -0.09 -0.02 -0.02 0.08 0.06 -0.05 -0.03 0.00 0.07 16 1 -0.10 0.05 -0.03 -0.11 -0.04 0.03 0.08 -0.05 0.03 17 6 0.02 0.02 0.01 -0.09 -0.00 -0.04 0.01 -0.02 0.02 18 6 0.09 0.03 -0.05 0.06 0.12 -0.13 0.00 -0.01 0.01 19 1 0.11 0.04 -0.06 0.15 0.33 -0.24 -0.00 -0.01 0.01 20 1 0.07 0.04 -0.03 0.04 0.18 0.15 0.03 -0.01 0.01 21 1 -0.02 0.03 0.00 -0.23 0.01 -0.05 -0.03 -0.04 0.03 22 1 0.06 -0.05 0.09 -0.02 -0.01 0.14 0.01 0.03 0.03 23 1 0.02 0.02 -0.06 0.14 -0.12 0.13 -0.04 0.04 -0.05 24 1 0.14 -0.04 0.03 0.17 -0.03 -0.05 -0.00 0.03 -0.00 25 1 -0.06 -0.02 0.09 -0.13 0.02 0.03 -0.35 -0.34 0.18 26 1 -0.18 -0.04 0.12 0.06 -0.01 0.06 0.11 -0.13 -0.33 27 1 0.00 -0.18 0.11 0.01 0.16 0.06 -0.03 0.19 0.26 28 35 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.04 -0.05 29 6 -0.01 0.05 -0.02 0.02 -0.04 -0.06 -0.02 0.02 0.04 30 1 -0.03 0.10 -0.05 0.03 -0.09 -0.06 -0.03 0.04 0.01 31 1 -0.04 0.12 -0.13 0.01 -0.08 0.03 -0.03 0.05 0.01 32 1 -0.03 0.11 0.12 0.03 -0.07 -0.14 -0.03 0.04 0.10 33 1 0.18 -0.09 -0.02 0.11 -0.09 0.09 -0.17 0.08 -0.07 34 1 0.03 -0.10 0.02 -0.07 0.08 0.20 0.03 -0.05 -0.18 35 1 0.17 0.16 0.01 -0.03 0.07 -0.01 -0.06 -0.19 -0.01 36 1 -0.04 0.09 0.04 0.07 0.01 0.05 -0.06 -0.03 -0.11 37 1 -0.06 0.10 0.02 -0.11 -0.02 -0.04 0.11 -0.03 0.04 38 1 0.03 -0.05 0.07 -0.04 -0.07 0.03 0.02 0.12 -0.03 39 1 -0.37 0.30 -0.12 0.04 -0.15 0.04 0.00 0.10 -0.05 40 1 0.10 0.11 -0.31 -0.11 -0.02 0.13 0.14 -0.01 -0.12 22 23 24 A A A Frequencies -- 507.5102 535.7736 580.9603 Red. masses -- 2.3963 1.9825 2.5801 Frc consts -- 0.3636 0.3353 0.5131 IR Inten -- 6.0429 1.9299 1.6314 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.09 -0.00 0.04 0.00 -0.02 0.09 -0.02 -0.03 2 6 -0.10 -0.02 -0.07 -0.00 0.02 -0.01 0.02 -0.00 0.02 3 6 0.05 0.15 -0.02 0.03 0.04 -0.01 -0.05 -0.04 0.02 4 6 0.05 0.11 0.06 0.03 -0.03 -0.02 -0.08 0.15 0.09 5 6 0.05 0.05 0.01 -0.01 -0.03 0.02 0.09 0.10 -0.04 6 6 0.05 -0.05 -0.04 0.02 -0.02 -0.04 0.07 -0.01 0.06 7 6 0.02 0.03 0.07 -0.07 0.07 0.02 -0.08 -0.10 0.00 8 6 0.01 -0.05 0.04 -0.08 0.05 -0.08 -0.10 -0.04 0.06 9 6 -0.02 -0.06 0.03 -0.04 -0.03 -0.06 -0.00 -0.01 0.02 10 6 -0.01 -0.03 -0.09 -0.03 -0.03 0.06 0.07 -0.01 -0.04 11 6 -0.04 0.06 -0.09 -0.03 -0.06 0.06 -0.02 -0.01 0.02 12 1 -0.04 0.10 0.06 0.07 -0.14 -0.19 -0.00 -0.03 -0.03 13 1 -0.07 0.20 -0.17 -0.09 -0.28 0.18 -0.08 -0.04 0.03 14 6 -0.02 0.01 -0.01 -0.05 0.07 -0.00 -0.04 0.02 0.01 15 1 -0.08 0.01 0.05 0.01 -0.18 -0.19 0.00 -0.11 -0.10 16 1 0.03 0.00 0.00 -0.23 0.24 -0.15 -0.15 0.11 -0.07 17 6 0.00 0.00 0.01 0.13 0.04 0.04 0.03 0.01 0.02 18 6 -0.04 -0.04 0.04 0.04 -0.04 0.05 0.00 -0.01 0.02 19 1 -0.05 -0.07 0.05 0.10 -0.15 0.12 -0.02 -0.13 0.08 20 1 -0.08 -0.04 -0.00 -0.01 -0.05 -0.08 0.02 -0.04 -0.11 21 1 0.03 -0.00 0.01 0.43 0.12 -0.02 0.16 0.05 0.00 22 1 -0.02 0.01 -0.04 0.05 -0.19 -0.20 -0.00 -0.09 -0.07 23 1 -0.06 -0.01 -0.10 -0.00 -0.08 0.10 0.09 -0.02 -0.04 24 1 -0.05 -0.13 0.07 -0.08 0.01 -0.09 -0.01 -0.06 0.05 25 1 -0.04 -0.12 0.08 -0.15 0.13 -0.13 -0.06 0.01 0.03 26 1 0.07 -0.08 -0.03 -0.05 0.07 0.02 -0.17 -0.02 0.09 27 1 0.03 0.02 0.05 -0.12 0.04 0.06 -0.10 -0.19 -0.01 28 35 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 -0.04 -0.02 0.02 0.01 -0.00 0.04 0.01 0.00 -0.14 30 1 -0.06 -0.04 -0.08 0.03 -0.01 0.09 -0.03 -0.04 -0.31 31 1 -0.07 -0.07 0.13 0.02 0.02 -0.01 -0.06 -0.05 0.02 32 1 -0.09 -0.07 -0.00 0.05 0.02 0.04 -0.07 -0.06 -0.17 33 1 0.17 0.00 0.09 0.06 -0.02 -0.01 -0.15 0.12 0.07 34 1 -0.06 0.09 0.18 -0.00 -0.04 -0.00 -0.02 0.17 0.04 35 1 0.03 0.32 -0.00 0.06 0.13 0.01 -0.18 -0.33 -0.05 36 1 0.12 0.04 0.18 -0.04 0.01 0.08 0.18 0.06 -0.25 37 1 -0.35 -0.06 -0.12 -0.10 -0.01 -0.03 0.13 -0.03 0.04 38 1 -0.07 -0.04 0.23 0.00 0.02 0.10 -0.01 0.10 -0.09 39 1 0.22 -0.28 0.04 0.08 -0.03 -0.00 -0.07 0.14 -0.07 40 1 0.01 0.02 0.25 0.03 0.02 0.03 0.21 -0.03 -0.19 25 26 27 A A A Frequencies -- 647.2048 673.9377 703.1162 Red. masses -- 3.5935 3.4841 2.7603 Frc consts -- 0.8868 0.9323 0.8040 IR Inten -- 20.6720 20.6816 0.3452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.05 0.04 0.10 -0.01 -0.03 -0.13 0.01 0.02 2 6 -0.07 -0.08 -0.06 0.00 -0.03 -0.04 -0.04 0.01 0.01 3 6 -0.02 -0.01 -0.02 -0.02 -0.04 -0.03 -0.01 0.01 0.02 4 6 0.01 -0.04 -0.02 0.01 -0.12 -0.07 0.03 -0.00 0.02 5 6 0.10 -0.02 -0.01 0.05 -0.01 0.02 0.14 -0.04 0.02 6 6 0.02 0.15 0.29 0.02 0.22 0.13 -0.02 -0.07 -0.12 7 6 0.13 0.01 0.06 -0.16 0.03 -0.20 -0.04 0.08 -0.07 8 6 0.11 0.06 -0.12 -0.11 -0.02 0.11 0.02 0.03 -0.01 9 6 -0.03 0.02 -0.05 0.04 0.00 0.09 0.02 0.05 0.03 10 6 0.07 -0.00 -0.04 0.04 -0.05 -0.04 0.17 -0.06 -0.13 11 6 0.02 -0.02 0.03 -0.02 -0.00 -0.02 0.01 -0.03 0.02 12 1 -0.01 -0.03 -0.06 -0.02 0.02 0.09 -0.03 -0.01 0.08 13 1 -0.04 -0.08 0.06 -0.07 0.10 -0.08 -0.12 0.07 -0.05 14 6 -0.02 0.01 0.01 -0.03 -0.00 0.00 -0.05 -0.00 0.03 15 1 0.07 -0.05 -0.10 -0.04 -0.02 0.00 0.05 -0.08 -0.11 16 1 -0.12 0.08 -0.05 -0.03 0.00 -0.00 -0.17 0.09 -0.05 17 6 -0.05 0.01 -0.00 0.03 0.00 0.01 -0.04 0.01 0.01 18 6 -0.09 -0.02 0.07 0.07 0.03 -0.06 -0.02 0.03 0.01 19 1 -0.12 -0.13 0.13 0.03 -0.01 -0.04 -0.11 -0.16 0.10 20 1 -0.05 -0.06 -0.07 0.09 0.02 -0.09 0.07 -0.04 -0.21 21 1 0.16 0.03 -0.02 -0.06 0.01 0.01 0.12 0.05 -0.02 22 1 -0.12 -0.07 -0.20 0.08 -0.02 0.13 -0.07 -0.12 -0.09 23 1 0.13 -0.01 -0.03 0.03 0.01 -0.07 0.20 -0.02 -0.15 24 1 -0.16 0.03 -0.06 0.14 -0.09 0.16 -0.04 -0.07 0.11 25 1 0.08 0.12 -0.16 -0.02 -0.17 0.21 0.04 -0.12 0.09 26 1 0.10 0.08 -0.04 -0.05 -0.08 -0.08 0.09 -0.02 -0.16 27 1 0.07 -0.05 0.09 -0.16 -0.05 -0.24 -0.01 0.16 -0.06 28 35 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.02 -0.09 -0.01 0.01 0.06 -0.00 -0.01 0.15 30 1 -0.06 0.07 -0.29 -0.04 0.02 -0.03 -0.06 -0.01 -0.08 31 1 -0.11 0.06 -0.08 -0.07 0.02 0.09 -0.11 -0.01 0.23 32 1 -0.12 0.05 0.12 -0.06 0.02 0.17 -0.12 -0.03 0.28 33 1 0.10 -0.12 0.00 0.08 -0.16 -0.04 -0.11 0.10 -0.02 34 1 -0.09 -0.04 0.10 -0.06 -0.11 0.03 0.05 -0.12 -0.18 35 1 0.02 0.17 0.01 0.04 0.25 0.02 -0.05 -0.16 -0.01 36 1 -0.02 -0.10 0.18 -0.19 -0.14 0.22 0.05 0.07 -0.13 37 1 -0.12 -0.05 -0.06 -0.27 -0.12 -0.10 0.19 0.08 0.06 38 1 -0.06 -0.14 0.01 0.01 0.08 0.26 -0.04 -0.10 -0.25 39 1 -0.36 -0.04 -0.04 0.02 -0.11 -0.06 -0.07 0.08 0.04 40 1 -0.01 -0.05 -0.07 0.02 -0.04 0.01 -0.12 0.01 -0.00 28 29 30 A A A Frequencies -- 781.8557 805.8714 821.9041 Red. masses -- 2.4235 1.8787 2.1122 Frc consts -- 0.8729 0.7188 0.8407 IR Inten -- 5.5538 15.2854 2.7170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 0.04 -0.04 0.03 0.02 0.10 -0.06 2 6 -0.03 0.00 0.03 0.03 -0.01 0.05 0.04 0.03 -0.05 3 6 -0.06 -0.04 -0.02 -0.01 -0.01 -0.05 -0.00 -0.08 0.04 4 6 0.02 -0.07 -0.09 -0.05 0.01 -0.10 0.03 -0.06 0.02 5 6 0.09 0.16 0.01 -0.07 0.13 -0.04 -0.05 0.06 -0.02 6 6 0.02 -0.02 -0.04 0.01 -0.03 -0.02 -0.07 0.05 -0.02 7 6 -0.02 0.03 -0.01 0.02 -0.03 0.04 0.05 -0.07 0.06 8 6 0.00 -0.08 0.04 -0.00 0.00 -0.01 -0.02 -0.08 0.05 9 6 -0.00 -0.11 -0.03 0.02 0.04 -0.01 0.02 0.01 -0.07 10 6 0.05 0.12 0.04 0.01 -0.04 -0.06 0.08 0.05 -0.08 11 6 0.00 0.10 -0.05 0.00 -0.08 0.04 0.03 0.00 0.02 12 1 -0.03 0.04 -0.39 -0.04 -0.02 0.30 -0.05 0.01 -0.05 13 1 -0.03 -0.18 0.11 0.04 0.16 -0.09 -0.02 -0.03 0.03 14 6 -0.01 0.04 0.00 0.02 -0.05 0.01 0.03 -0.03 0.04 15 1 -0.05 -0.04 0.01 0.08 -0.00 -0.03 0.13 -0.13 -0.11 16 1 -0.06 0.04 -0.01 0.05 -0.00 -0.02 -0.10 0.10 -0.06 17 6 -0.01 -0.04 -0.00 -0.02 0.04 0.01 -0.06 0.00 0.03 18 6 -0.04 -0.08 0.03 -0.01 0.06 0.00 -0.05 0.02 0.01 19 1 0.07 0.15 -0.09 -0.05 -0.16 0.13 -0.01 -0.07 0.06 20 1 -0.13 -0.01 0.30 0.04 0.00 -0.25 0.02 -0.01 -0.07 21 1 -0.06 -0.01 -0.02 0.16 0.04 0.02 0.17 0.05 -0.01 22 1 -0.02 0.03 -0.01 -0.07 -0.05 -0.12 -0.14 -0.09 -0.19 23 1 0.05 0.04 0.09 -0.04 -0.03 -0.07 0.07 0.02 -0.06 24 1 0.03 -0.05 -0.07 -0.05 -0.01 0.02 -0.04 0.01 -0.07 25 1 -0.01 0.12 -0.08 0.00 -0.00 -0.01 -0.02 0.12 -0.07 26 1 0.10 -0.04 0.27 -0.07 0.01 -0.03 -0.14 -0.01 0.23 27 1 0.03 0.08 -0.04 0.02 -0.03 0.04 0.14 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 0.01 0.02 0.06 -0.02 0.01 0.07 -0.02 0.01 0.04 30 1 -0.01 -0.04 -0.08 0.02 -0.05 0.21 0.00 -0.05 0.09 31 1 -0.05 -0.04 0.24 0.04 -0.03 0.11 0.00 -0.04 0.14 32 1 -0.03 -0.05 -0.03 0.08 -0.02 -0.13 0.01 -0.03 -0.09 33 1 0.16 -0.17 -0.05 0.26 -0.23 -0.00 -0.14 0.05 -0.03 34 1 -0.05 0.01 0.11 -0.18 0.19 0.31 0.21 0.00 -0.13 35 1 0.08 0.07 0.04 0.18 0.18 0.03 -0.08 -0.05 0.02 36 1 -0.19 -0.08 0.09 -0.13 -0.08 0.14 -0.07 -0.06 0.01 37 1 0.17 0.09 0.07 0.12 0.09 0.07 -0.22 -0.14 -0.10 38 1 -0.06 0.02 -0.21 0.01 0.01 -0.07 0.04 0.12 0.25 39 1 -0.08 0.19 0.01 -0.04 0.19 0.01 0.24 -0.28 -0.00 40 1 0.08 -0.07 -0.14 0.10 -0.13 -0.18 -0.17 0.19 0.29 31 32 33 A A A Frequencies -- 846.6335 865.5732 871.3592 Red. masses -- 1.7322 2.4331 2.1897 Frc consts -- 0.7316 1.0740 0.9795 IR Inten -- 0.6126 2.8553 6.6231 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 -0.01 0.09 0.04 -0.00 -0.10 -0.04 2 6 0.05 -0.01 0.03 -0.09 -0.02 -0.07 0.08 0.02 0.07 3 6 0.02 0.04 -0.02 0.00 -0.10 0.02 -0.01 0.11 -0.01 4 6 -0.06 0.05 -0.01 0.07 -0.02 0.01 -0.05 -0.00 -0.01 5 6 -0.07 -0.05 -0.04 0.03 0.06 0.02 0.02 -0.05 -0.03 6 6 -0.01 0.01 0.01 0.04 -0.03 -0.01 -0.03 0.04 0.01 7 6 0.02 -0.03 -0.01 0.03 -0.01 0.00 0.01 0.02 0.01 8 6 0.00 0.06 0.03 -0.01 0.05 -0.00 0.02 -0.09 -0.01 9 6 -0.01 0.02 -0.00 -0.05 -0.01 0.02 -0.04 -0.02 0.00 10 6 0.01 0.01 -0.09 -0.07 0.00 -0.03 0.04 0.05 -0.00 11 6 0.04 0.05 0.03 -0.09 -0.04 0.06 -0.08 0.02 0.02 12 1 0.08 -0.01 -0.24 -0.18 -0.01 0.09 -0.24 0.03 -0.12 13 1 -0.18 -0.14 0.12 -0.18 0.00 0.03 -0.10 -0.07 0.07 14 6 0.06 0.03 0.08 0.09 -0.10 0.06 0.04 -0.11 0.02 15 1 0.21 -0.27 -0.21 0.12 -0.38 -0.10 -0.01 -0.20 0.02 16 1 -0.30 0.22 -0.11 -0.14 0.02 -0.07 -0.06 -0.14 0.02 17 6 -0.01 -0.05 -0.00 0.14 0.08 -0.01 0.11 0.06 -0.01 18 6 -0.03 -0.07 -0.02 -0.05 0.02 -0.08 -0.04 0.07 -0.05 19 1 -0.02 0.22 -0.18 -0.10 0.14 -0.15 -0.13 -0.06 0.02 20 1 0.02 -0.02 0.32 -0.21 0.07 0.00 -0.16 0.06 -0.25 21 1 -0.12 0.09 -0.09 -0.14 0.11 -0.03 -0.09 -0.02 0.05 22 1 -0.01 0.03 0.01 0.19 0.30 0.15 0.15 0.25 0.12 23 1 0.07 -0.01 -0.08 -0.10 0.02 -0.04 0.11 0.04 0.01 24 1 0.10 -0.06 0.06 -0.01 -0.05 0.05 -0.16 0.04 -0.05 25 1 -0.01 -0.17 0.17 -0.02 -0.10 0.08 0.07 0.18 -0.16 26 1 -0.02 -0.00 -0.24 0.02 0.00 -0.15 0.05 -0.01 0.31 27 1 0.03 -0.08 -0.04 0.01 -0.07 -0.00 0.04 0.13 0.04 28 35 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 -0.02 -0.01 0.04 0.02 0.02 -0.02 0.01 -0.01 0.03 30 1 0.00 0.03 0.17 0.01 -0.04 -0.12 -0.01 0.03 -0.01 31 1 0.04 0.03 -0.09 -0.03 -0.03 0.11 -0.02 0.03 -0.03 32 1 0.04 0.03 0.05 -0.02 -0.03 -0.06 -0.03 0.02 0.14 33 1 0.04 -0.07 0.02 0.03 0.06 -0.00 -0.05 -0.07 -0.01 34 1 -0.15 0.06 0.12 0.19 0.05 -0.04 -0.18 -0.11 0.00 35 1 0.05 0.02 -0.01 0.02 0.04 0.04 -0.04 -0.09 -0.04 36 1 0.04 0.05 -0.03 0.03 -0.17 0.16 -0.03 0.21 -0.22 37 1 0.02 -0.02 0.03 0.01 0.06 -0.05 0.02 -0.07 0.05 38 1 0.05 -0.03 0.06 -0.11 0.01 -0.18 0.10 -0.02 0.15 39 1 0.01 -0.01 -0.00 -0.01 0.11 0.04 0.01 -0.14 -0.04 40 1 -0.02 -0.08 -0.04 0.09 0.19 0.06 -0.11 -0.19 -0.05 34 35 36 A A A Frequencies -- 888.4743 902.8701 919.1929 Red. masses -- 1.8858 1.6469 1.7116 Frc consts -- 0.8771 0.7910 0.8521 IR Inten -- 1.9845 12.8030 4.1695 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 0.01 0.01 0.00 -0.02 0.02 0.01 0.10 2 6 -0.08 -0.06 -0.03 -0.07 -0.03 0.02 0.04 -0.02 -0.03 3 6 0.02 -0.06 0.02 0.00 0.03 0.03 0.01 -0.05 -0.07 4 6 -0.01 0.10 -0.03 0.02 0.03 -0.03 -0.03 0.05 0.08 5 6 -0.04 -0.09 -0.06 0.02 -0.07 0.01 -0.03 -0.08 0.02 6 6 0.02 0.03 0.00 0.03 0.04 0.01 -0.00 -0.03 -0.03 7 6 0.02 -0.00 0.01 0.02 0.01 -0.03 -0.02 0.05 -0.03 8 6 -0.03 -0.04 0.00 -0.02 -0.02 0.07 0.02 -0.05 0.02 9 6 -0.03 0.00 0.01 0.01 -0.01 -0.06 -0.01 -0.00 -0.01 10 6 0.07 -0.01 -0.01 -0.03 0.05 0.05 0.04 0.03 0.01 11 6 0.00 0.06 -0.01 0.00 -0.03 -0.05 0.02 0.03 -0.04 12 1 0.05 -0.00 -0.24 -0.16 0.05 0.15 -0.07 0.04 -0.08 13 1 -0.03 -0.14 0.10 0.14 0.14 -0.13 0.03 0.00 -0.02 14 6 -0.04 0.01 -0.03 0.02 -0.05 0.04 0.00 -0.04 0.04 15 1 -0.10 0.10 0.08 0.01 -0.18 -0.01 -0.01 -0.15 -0.01 16 1 -0.04 -0.16 0.09 0.11 0.17 -0.11 -0.03 0.06 -0.04 17 6 0.03 -0.03 -0.02 -0.05 0.04 0.07 -0.02 0.00 0.04 18 6 0.02 0.04 0.01 -0.03 0.01 -0.05 -0.01 0.04 -0.04 19 1 -0.09 -0.11 0.08 0.17 0.07 -0.07 0.01 -0.01 -0.01 20 1 0.05 -0.01 -0.17 -0.09 0.04 0.06 -0.01 0.03 -0.08 21 1 -0.12 -0.16 0.07 0.31 0.20 -0.04 0.12 0.07 -0.01 22 1 0.10 0.06 0.15 -0.16 -0.19 -0.23 -0.06 -0.11 -0.07 23 1 0.21 -0.05 0.04 -0.09 0.10 0.01 0.03 0.04 -0.00 24 1 -0.16 -0.01 0.01 0.16 0.10 -0.11 0.00 0.05 -0.05 25 1 -0.02 0.09 -0.08 -0.08 -0.01 0.05 0.06 0.06 -0.04 26 1 -0.05 -0.00 0.14 0.03 -0.04 0.06 0.11 -0.03 0.17 27 1 0.01 0.00 0.02 0.08 -0.01 -0.11 0.02 0.14 -0.02 28 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.03 -0.03 0.05 0.00 -0.03 -0.02 -0.01 -0.02 -0.03 30 1 -0.00 0.05 0.21 -0.00 0.07 0.01 0.01 0.02 0.07 31 1 0.05 0.05 -0.17 0.02 0.05 -0.19 0.05 0.01 -0.14 32 1 0.04 0.06 0.13 -0.01 0.05 0.16 0.03 0.02 -0.01 33 1 0.19 -0.13 0.03 0.12 -0.09 0.00 -0.09 0.20 0.06 34 1 -0.12 0.16 0.21 -0.13 -0.02 0.09 0.05 -0.01 -0.10 35 1 0.17 -0.05 0.06 0.12 -0.16 0.04 -0.14 0.36 -0.07 36 1 0.18 -0.12 0.10 0.10 0.08 -0.10 0.05 -0.23 0.29 37 1 0.16 -0.07 0.02 0.22 -0.08 0.07 -0.20 0.25 -0.08 38 1 -0.12 0.02 -0.26 -0.10 -0.02 -0.26 0.06 -0.04 0.16 39 1 0.13 0.06 0.04 0.10 -0.03 0.01 -0.17 0.33 0.05 40 1 0.03 0.19 0.13 -0.02 0.05 0.08 0.14 -0.13 -0.25 37 38 39 A A A Frequencies -- 939.5977 961.0305 963.4649 Red. masses -- 1.6992 2.3075 2.4167 Frc consts -- 0.8838 1.2557 1.3217 IR Inten -- 6.1163 1.9503 12.5765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.02 0.03 0.03 0.04 -0.17 -0.04 2 6 0.02 -0.00 0.01 0.01 -0.00 -0.04 -0.11 0.13 0.02 3 6 0.01 0.02 -0.02 0.01 -0.01 0.02 -0.05 -0.02 0.05 4 6 -0.01 -0.03 0.01 -0.01 0.02 0.01 0.18 0.00 0.03 5 6 -0.00 0.02 0.03 -0.02 -0.02 -0.08 -0.09 -0.01 -0.01 6 6 0.02 0.01 -0.02 -0.01 -0.03 0.03 -0.01 0.01 0.06 7 6 0.08 -0.03 -0.03 -0.09 0.01 -0.02 -0.04 0.02 -0.01 8 6 -0.04 0.09 0.10 0.04 0.04 -0.01 0.04 0.01 -0.01 9 6 -0.02 -0.03 -0.10 0.12 -0.05 -0.03 0.01 -0.02 0.00 10 6 0.00 -0.02 0.02 0.05 0.07 -0.01 0.03 -0.00 -0.03 11 6 0.01 0.07 0.00 -0.12 -0.01 0.06 0.02 0.03 -0.01 12 1 -0.02 0.02 -0.29 -0.34 0.02 -0.01 0.04 0.01 -0.12 13 1 0.07 -0.19 0.16 -0.02 -0.03 0.07 -0.02 -0.06 0.04 14 6 -0.01 -0.05 -0.03 0.05 -0.05 -0.08 -0.00 -0.02 0.02 15 1 -0.11 0.04 0.11 0.07 0.18 0.02 0.02 -0.06 -0.01 16 1 0.04 -0.20 0.09 0.16 -0.17 0.03 -0.08 -0.03 0.01 17 6 0.01 0.01 0.03 -0.04 0.10 -0.05 -0.02 -0.01 0.01 18 6 -0.03 0.07 -0.00 -0.01 -0.07 0.11 -0.01 0.05 -0.01 19 1 0.07 -0.15 0.13 0.22 -0.05 0.12 -0.04 -0.07 0.04 20 1 -0.09 0.03 -0.25 -0.15 -0.03 0.15 -0.00 0.02 -0.14 21 1 0.14 -0.16 0.14 0.07 -0.01 0.02 0.02 -0.03 0.03 22 1 -0.03 0.02 -0.07 -0.15 0.33 -0.29 -0.02 -0.03 -0.00 23 1 0.05 -0.25 0.17 0.16 -0.01 0.05 0.02 -0.05 0.00 24 1 0.02 -0.18 0.02 0.28 -0.05 -0.01 -0.02 -0.10 0.05 25 1 -0.23 -0.23 0.26 0.02 -0.07 0.05 0.08 -0.03 0.02 26 1 -0.01 -0.02 -0.31 0.11 0.00 -0.12 0.12 -0.01 -0.02 27 1 0.18 -0.13 -0.18 -0.14 -0.15 -0.06 -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 0.01 -0.03 -0.02 -0.03 0.05 -0.06 -0.01 -0.02 30 1 0.01 -0.02 -0.03 -0.00 0.03 0.15 0.03 -0.01 0.34 31 1 0.00 -0.02 0.03 0.03 0.03 -0.12 0.13 -0.00 -0.17 32 1 0.01 -0.01 -0.08 0.03 0.03 0.10 0.13 0.04 -0.18 33 1 -0.04 0.04 0.00 -0.08 -0.05 -0.01 0.08 0.12 -0.00 34 1 -0.01 -0.06 -0.04 0.02 0.05 0.00 0.39 0.11 -0.08 35 1 -0.01 0.05 -0.02 -0.09 -0.03 -0.01 -0.03 -0.10 0.05 36 1 -0.04 0.01 0.01 0.12 -0.01 -0.01 -0.14 0.04 -0.05 37 1 -0.01 0.04 0.01 -0.10 -0.03 -0.06 0.07 0.17 0.05 38 1 0.04 -0.11 0.03 0.02 0.04 0.10 -0.18 0.37 -0.21 39 1 0.02 0.02 0.02 -0.11 0.01 -0.02 -0.07 -0.05 -0.07 40 1 -0.07 -0.04 0.00 0.11 0.05 -0.03 0.11 -0.17 -0.13 40 41 42 A A A Frequencies -- 980.2536 992.7572 1005.4687 Red. masses -- 2.0226 2.0391 2.1170 Frc consts -- 1.1451 1.1841 1.2610 IR Inten -- 44.8231 4.0292 21.4116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.02 0.04 0.01 0.07 0.02 0.05 -0.03 2 6 0.02 -0.04 -0.04 -0.07 -0.08 -0.05 0.02 0.00 0.02 3 6 0.04 0.04 0.04 0.05 0.12 0.02 0.01 -0.03 -0.01 4 6 -0.05 -0.05 -0.03 -0.00 -0.10 0.02 -0.03 0.01 -0.04 5 6 -0.03 0.06 -0.01 -0.02 0.03 -0.04 -0.00 0.01 0.15 6 6 0.03 -0.06 0.04 0.06 0.02 0.03 -0.05 -0.08 0.01 7 6 -0.07 0.02 0.01 -0.01 0.04 -0.03 -0.11 0.04 -0.00 8 6 0.06 0.04 -0.07 0.01 -0.07 0.05 0.09 -0.01 -0.02 9 6 0.01 -0.05 0.05 -0.03 0.01 -0.03 0.02 -0.02 -0.00 10 6 0.08 0.00 0.04 -0.09 0.02 -0.05 -0.06 -0.00 -0.03 11 6 0.06 0.03 -0.07 -0.00 0.01 0.05 0.01 0.06 0.01 12 1 0.03 0.04 -0.06 0.04 -0.02 -0.04 -0.01 0.02 -0.19 13 1 0.17 0.02 -0.06 -0.13 -0.05 0.07 -0.17 -0.09 0.08 14 6 -0.06 -0.04 0.04 0.07 0.02 0.01 0.07 -0.03 0.03 15 1 -0.22 -0.19 0.10 0.25 0.09 -0.12 0.23 -0.03 -0.12 16 1 0.01 0.05 -0.01 -0.08 -0.00 -0.00 -0.16 -0.03 0.01 17 6 0.02 0.01 0.06 -0.05 -0.04 -0.02 -0.08 -0.02 -0.02 18 6 -0.05 0.03 -0.07 0.05 0.04 0.02 0.04 0.08 0.01 19 1 -0.10 0.06 -0.09 0.04 -0.11 0.10 0.03 -0.15 0.13 20 1 -0.19 0.06 -0.07 0.22 -0.02 -0.12 0.15 0.01 -0.21 21 1 0.07 0.11 -0.01 -0.01 -0.11 0.02 0.03 -0.09 0.03 22 1 0.04 -0.18 0.08 -0.06 0.00 -0.04 -0.11 0.02 -0.10 23 1 0.05 -0.04 0.06 -0.13 0.02 -0.06 -0.20 -0.08 0.01 24 1 0.07 -0.10 0.09 -0.13 0.01 -0.04 -0.02 -0.13 0.07 25 1 0.17 -0.04 0.00 0.01 0.05 -0.02 0.22 -0.03 0.02 26 1 0.21 0.01 -0.08 0.08 -0.05 0.18 0.23 -0.02 0.03 27 1 -0.23 -0.21 0.05 0.03 -0.04 -0.12 -0.17 -0.04 0.01 28 35 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 -0.05 0.02 -0.00 -0.03 0.03 0.02 0.05 -0.02 -0.09 30 1 0.02 -0.04 0.25 0.02 -0.07 0.15 -0.01 0.07 -0.28 31 1 0.10 -0.04 0.01 0.06 -0.04 0.10 -0.08 0.04 -0.10 32 1 0.12 0.00 -0.26 0.07 -0.02 -0.22 -0.08 0.01 0.14 33 1 -0.10 -0.11 -0.04 -0.23 -0.01 -0.05 0.20 0.03 0.03 34 1 -0.04 0.00 0.03 0.03 -0.20 -0.17 -0.17 0.01 0.13 35 1 -0.00 -0.16 0.00 -0.09 -0.13 -0.05 0.23 -0.02 0.06 36 1 0.09 0.12 -0.15 0.24 0.17 -0.16 -0.09 -0.03 0.03 37 1 -0.06 -0.20 -0.06 0.06 -0.02 -0.02 0.07 -0.15 0.03 38 1 0.06 -0.15 0.11 -0.04 -0.29 -0.14 -0.01 0.13 -0.00 39 1 -0.13 -0.11 -0.03 -0.10 0.18 0.02 0.05 -0.16 -0.03 40 1 0.10 0.20 0.10 0.25 0.07 -0.07 0.00 0.12 0.11 43 44 45 A A A Frequencies -- 1021.6867 1055.7452 1064.3169 Red. masses -- 2.0461 1.3633 1.6051 Frc consts -- 1.2584 0.8953 1.0712 IR Inten -- 9.0021 2.2366 11.2097 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.05 -0.00 0.02 0.02 0.01 -0.05 2 6 -0.04 -0.06 0.05 -0.03 -0.01 -0.02 -0.02 -0.00 0.05 3 6 0.01 0.05 -0.07 0.02 0.02 0.01 0.01 -0.01 -0.05 4 6 -0.00 -0.05 0.04 0.00 -0.01 -0.00 -0.01 0.03 0.04 5 6 -0.05 -0.02 0.13 0.00 -0.01 -0.05 -0.01 -0.09 -0.07 6 6 0.01 0.05 -0.01 -0.05 0.03 0.00 -0.03 0.02 0.02 7 6 0.01 -0.02 0.01 0.00 -0.06 -0.01 -0.05 -0.00 0.04 8 6 -0.05 -0.00 -0.05 -0.01 0.01 -0.03 0.06 0.00 -0.00 9 6 0.10 0.01 0.04 0.05 -0.01 0.03 -0.04 -0.00 -0.01 10 6 0.11 -0.03 0.02 -0.06 -0.02 0.00 -0.03 0.04 -0.04 11 6 -0.05 0.02 -0.04 0.03 0.04 0.01 0.02 -0.01 0.04 12 1 -0.12 0.03 -0.04 0.06 0.01 -0.12 -0.01 -0.01 0.01 13 1 -0.14 0.05 -0.07 0.07 -0.09 0.08 0.12 -0.04 0.07 14 6 0.00 -0.02 0.01 0.00 -0.03 -0.00 -0.01 0.00 -0.03 15 1 -0.03 -0.10 -0.00 -0.05 -0.04 0.04 -0.01 0.11 0.02 16 1 -0.08 -0.01 -0.01 0.01 -0.05 0.02 0.11 -0.03 0.01 17 6 -0.01 0.04 -0.05 -0.02 0.01 0.03 0.01 0.00 0.04 18 6 -0.01 -0.03 0.06 -0.02 0.02 -0.03 -0.01 -0.01 -0.04 19 1 -0.07 0.00 0.03 0.06 -0.00 -0.01 0.09 0.03 -0.05 20 1 0.03 -0.03 0.09 -0.11 0.03 -0.04 -0.13 0.03 0.01 21 1 -0.09 0.07 -0.07 0.11 -0.02 0.05 0.09 -0.03 0.05 22 1 -0.04 0.21 -0.09 -0.06 -0.04 -0.07 0.02 -0.12 0.03 23 1 0.03 -0.04 0.02 0.01 -0.08 0.05 0.13 0.08 -0.04 24 1 0.09 -0.02 0.05 0.19 -0.10 0.11 0.03 0.04 -0.03 25 1 -0.07 0.07 -0.09 0.23 -0.04 0.04 0.13 -0.03 0.03 26 1 -0.22 0.04 -0.02 -0.26 0.05 -0.09 0.18 -0.01 0.03 27 1 -0.06 0.08 0.13 -0.11 0.57 0.45 -0.12 -0.37 -0.09 28 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.03 0.04 -0.09 0.03 0.02 0.03 0.02 0.08 0.03 30 1 0.04 -0.10 0.16 -0.01 -0.03 -0.15 -0.00 -0.17 -0.17 31 1 0.09 -0.08 0.06 -0.07 -0.01 0.16 -0.07 -0.09 0.45 32 1 0.08 -0.02 -0.36 -0.07 -0.04 0.04 -0.07 -0.12 -0.24 33 1 0.06 0.26 0.05 -0.05 -0.05 -0.02 0.05 0.19 0.06 34 1 -0.12 -0.28 -0.13 -0.04 -0.07 -0.03 -0.13 -0.18 -0.10 35 1 0.14 0.11 -0.02 0.00 -0.04 -0.00 0.15 0.13 0.00 36 1 -0.11 0.01 0.04 0.16 0.01 -0.00 -0.01 -0.09 0.12 37 1 0.22 0.01 0.11 0.01 0.03 -0.01 0.13 0.06 0.08 38 1 -0.04 -0.19 -0.21 -0.05 0.09 -0.05 -0.04 0.05 -0.12 39 1 0.25 0.10 0.05 0.01 0.07 0.01 0.18 0.01 0.01 40 1 -0.09 -0.01 0.05 0.09 -0.04 -0.07 -0.09 -0.02 0.05 46 47 48 A A A Frequencies -- 1068.1754 1076.7903 1089.2653 Red. masses -- 1.8513 1.9073 1.8297 Frc consts -- 1.2445 1.3030 1.2791 IR Inten -- 4.9990 0.1441 4.3127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.02 -0.02 -0.06 -0.02 0.02 -0.01 0.01 2 6 0.00 0.07 -0.01 -0.04 0.12 -0.04 -0.02 0.03 -0.02 3 6 0.04 -0.04 0.02 0.14 -0.05 0.05 0.06 -0.00 0.01 4 6 -0.04 0.01 -0.01 -0.11 -0.04 -0.00 -0.05 -0.03 0.00 5 6 0.02 -0.02 -0.04 0.01 -0.01 0.02 -0.02 0.02 0.09 6 6 0.05 0.00 0.00 0.00 -0.01 -0.00 -0.04 -0.04 0.02 7 6 0.03 -0.01 0.00 -0.01 0.03 -0.01 0.03 -0.01 -0.04 8 6 -0.02 0.01 -0.01 0.00 -0.03 0.02 -0.01 0.03 0.02 9 6 -0.08 -0.00 0.05 0.05 0.05 -0.04 -0.06 -0.03 -0.02 10 6 0.02 -0.05 0.08 -0.00 -0.04 0.02 0.09 0.08 -0.06 11 6 -0.10 0.05 -0.04 0.03 0.00 -0.02 -0.05 -0.05 0.06 12 1 -0.36 0.08 -0.12 0.22 -0.03 0.02 -0.28 0.01 0.09 13 1 0.04 -0.02 0.01 -0.06 0.02 -0.04 -0.00 0.05 -0.00 14 6 0.09 -0.01 -0.01 -0.04 -0.02 0.03 0.01 0.07 -0.06 15 1 0.07 -0.07 -0.03 -0.14 -0.15 0.06 0.19 0.34 -0.08 16 1 0.24 0.22 -0.16 -0.18 -0.10 0.07 0.20 0.08 -0.04 17 6 -0.07 0.00 -0.01 0.02 0.02 -0.02 0.05 -0.05 0.04 18 6 0.10 0.01 -0.02 -0.04 -0.01 0.04 -0.03 -0.02 -0.03 19 1 -0.00 0.00 -0.03 -0.02 0.00 0.03 -0.03 0.04 -0.06 20 1 0.41 -0.05 0.03 -0.01 -0.02 0.04 -0.19 0.02 0.01 21 1 0.01 0.23 -0.17 -0.06 -0.02 0.01 0.04 -0.12 0.09 22 1 -0.09 -0.09 -0.08 -0.02 0.24 -0.08 0.13 -0.28 0.21 23 1 0.17 -0.22 0.20 -0.07 0.02 -0.03 0.05 0.06 -0.05 24 1 -0.23 -0.11 0.11 0.08 0.18 -0.12 -0.07 -0.07 0.01 25 1 0.03 -0.01 0.01 -0.08 0.05 -0.04 -0.01 -0.06 0.08 26 1 0.01 0.01 -0.00 -0.02 -0.01 0.06 0.07 -0.01 -0.04 27 1 -0.05 0.02 0.10 0.10 -0.06 -0.17 0.07 0.36 0.11 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 0.02 0.00 0.02 -0.00 -0.02 -0.01 -0.05 30 1 0.01 -0.08 0.01 0.00 -0.04 -0.04 0.02 0.01 0.12 31 1 0.01 -0.05 0.18 -0.01 -0.02 0.10 0.05 -0.01 -0.10 32 1 0.02 -0.04 -0.16 -0.00 -0.02 -0.09 0.05 0.03 -0.07 33 1 -0.02 -0.06 -0.00 -0.13 -0.10 -0.01 0.01 0.06 0.02 34 1 -0.04 0.03 0.04 -0.19 -0.10 0.02 -0.17 -0.16 -0.02 35 1 0.09 -0.03 0.04 0.31 -0.10 0.09 0.22 -0.07 0.06 36 1 0.10 -0.06 0.05 0.43 -0.12 0.11 0.15 -0.03 0.03 37 1 -0.08 0.07 -0.03 -0.09 0.21 -0.05 0.00 -0.02 -0.01 38 1 0.01 0.07 0.04 -0.07 0.28 -0.02 -0.05 0.20 -0.02 39 1 -0.07 -0.08 -0.03 -0.10 -0.08 -0.05 -0.09 -0.08 -0.04 40 1 -0.07 -0.00 0.02 0.02 -0.04 -0.03 0.09 0.02 -0.02 49 50 51 A A A Frequencies -- 1092.0668 1105.0919 1111.7115 Red. masses -- 1.6976 2.4130 1.7694 Frc consts -- 1.1929 1.7362 1.2884 IR Inten -- 9.5497 0.1993 19.0877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.06 0.04 -0.01 -0.02 -0.10 -0.01 -0.02 2 6 -0.03 0.05 0.02 -0.03 0.00 0.01 0.03 0.04 0.01 3 6 0.06 -0.02 -0.01 0.04 0.01 -0.01 -0.02 -0.05 -0.00 4 6 -0.05 -0.04 0.03 -0.03 -0.04 0.02 -0.02 0.04 -0.01 5 6 -0.00 0.05 -0.02 -0.03 0.05 0.02 0.05 -0.06 -0.00 6 6 0.06 0.05 -0.02 -0.04 0.01 0.01 0.13 -0.01 0.01 7 6 0.01 -0.01 0.04 0.01 -0.03 0.01 0.03 -0.01 -0.04 8 6 -0.03 -0.00 -0.07 -0.00 0.03 -0.00 -0.05 -0.00 0.00 9 6 0.07 -0.07 0.07 -0.11 -0.06 0.03 -0.04 -0.05 0.04 10 6 -0.02 0.04 0.00 0.01 0.11 -0.08 -0.03 0.05 -0.02 11 6 -0.01 0.01 0.00 0.12 -0.03 0.03 0.05 -0.01 0.01 12 1 -0.07 0.02 -0.03 -0.09 0.01 0.01 0.09 -0.01 0.01 13 1 -0.07 0.01 0.00 0.38 -0.05 0.06 -0.14 0.02 -0.02 14 6 0.04 0.02 0.00 -0.11 -0.08 0.03 -0.02 -0.03 0.02 15 1 0.19 0.11 -0.09 -0.14 -0.06 0.07 0.14 0.10 -0.07 16 1 0.01 0.05 -0.02 -0.06 -0.10 0.05 -0.25 -0.21 0.11 17 6 -0.02 -0.04 0.02 -0.02 0.12 -0.08 -0.03 0.04 -0.02 18 6 -0.02 0.04 -0.02 0.13 -0.04 0.04 0.06 -0.00 -0.01 19 1 -0.07 -0.04 0.02 0.13 -0.02 0.03 0.36 -0.06 0.05 20 1 -0.18 0.05 -0.13 0.17 -0.04 0.08 -0.15 0.04 -0.04 21 1 0.05 -0.12 0.07 -0.13 0.37 -0.24 0.07 -0.12 0.09 22 1 0.02 -0.21 0.09 0.01 0.06 -0.01 -0.05 0.05 -0.07 23 1 -0.10 0.06 -0.02 -0.02 0.07 -0.06 -0.15 0.29 -0.19 24 1 0.13 -0.12 0.12 -0.31 -0.24 0.13 0.12 0.04 -0.00 25 1 -0.06 0.05 -0.10 -0.01 -0.06 0.06 -0.01 -0.01 0.01 26 1 -0.09 0.02 -0.01 0.08 -0.00 -0.05 0.04 -0.02 0.03 27 1 -0.16 -0.30 0.05 -0.02 0.01 0.07 -0.11 0.23 0.24 28 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.01 -0.05 0.01 0.01 -0.04 -0.01 -0.05 0.03 -0.00 30 1 -0.02 0.11 -0.02 -0.02 0.09 -0.05 0.02 -0.08 0.20 31 1 -0.02 0.07 -0.21 -0.03 0.05 -0.16 0.09 -0.05 0.06 32 1 -0.02 0.05 0.25 -0.03 0.04 0.20 0.10 -0.01 -0.27 33 1 -0.20 -0.07 -0.02 -0.11 0.01 -0.00 0.08 0.02 0.02 34 1 0.07 0.03 -0.03 -0.01 -0.08 -0.05 -0.03 0.07 0.05 35 1 -0.04 0.09 -0.03 0.02 0.03 -0.02 0.06 0.01 0.03 36 1 0.15 -0.08 0.09 0.12 -0.02 0.04 -0.13 -0.04 0.02 37 1 -0.01 0.33 0.02 0.04 0.15 0.02 -0.05 -0.08 -0.01 38 1 0.02 -0.22 -0.08 -0.03 -0.02 -0.08 0.07 -0.10 0.08 39 1 0.28 0.13 0.06 0.17 0.09 0.03 -0.12 -0.15 -0.03 40 1 -0.19 -0.06 0.05 -0.01 -0.04 -0.01 -0.10 0.07 0.09 52 53 54 A A A Frequencies -- 1127.5563 1157.5728 1169.5313 Red. masses -- 1.7554 1.8377 1.7055 Frc consts -- 1.3149 1.4509 1.3744 IR Inten -- 14.1365 1.5240 4.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.01 -0.03 0.02 0.02 0.02 0.03 2 6 -0.02 0.02 0.03 -0.02 0.03 -0.01 0.01 -0.03 -0.03 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.00 -0.02 0.03 0.04 4 6 -0.03 -0.03 0.02 -0.03 -0.02 0.02 0.04 -0.01 -0.05 5 6 0.03 0.06 0.02 -0.08 0.01 0.03 0.01 0.02 0.07 6 6 0.05 0.01 0.02 0.04 -0.03 -0.00 -0.06 0.03 -0.04 7 6 -0.06 -0.02 0.01 0.05 0.09 -0.02 0.03 0.01 0.06 8 6 0.05 -0.03 0.05 -0.06 -0.06 -0.05 -0.00 0.00 -0.04 9 6 -0.07 0.10 -0.07 0.01 0.04 0.09 -0.10 0.02 0.07 10 6 0.01 -0.06 -0.03 -0.01 -0.03 -0.08 0.06 -0.06 0.01 11 6 -0.03 0.00 0.03 0.00 0.05 0.06 -0.01 0.02 -0.01 12 1 0.10 -0.04 0.00 0.03 -0.00 -0.13 0.01 0.00 -0.05 13 1 -0.02 -0.04 0.06 0.10 -0.14 0.17 -0.25 0.02 -0.03 14 6 -0.00 0.01 -0.05 -0.00 -0.04 -0.06 0.01 -0.02 -0.03 15 1 -0.15 -0.00 0.09 -0.09 0.05 0.07 0.07 0.10 -0.02 16 1 0.09 -0.06 0.02 0.16 -0.09 0.01 -0.11 -0.18 0.08 17 6 0.03 0.01 0.04 -0.02 0.04 0.06 -0.02 0.04 0.03 18 6 -0.03 -0.04 -0.03 0.01 -0.04 -0.05 0.03 -0.04 -0.07 19 1 0.13 0.08 -0.08 0.08 0.08 -0.11 0.40 0.03 -0.07 20 1 0.13 -0.04 0.14 -0.04 0.01 0.11 -0.06 0.01 0.07 21 1 0.09 -0.04 0.07 0.15 0.09 0.02 0.17 -0.13 0.14 22 1 -0.04 0.14 -0.12 -0.07 -0.06 -0.09 -0.07 0.02 -0.11 23 1 0.05 -0.15 0.03 0.14 -0.02 -0.06 0.02 0.07 -0.07 24 1 0.02 0.14 -0.09 0.13 -0.01 0.14 0.08 0.08 0.04 25 1 0.45 -0.09 0.15 0.02 0.13 -0.15 0.18 -0.00 -0.01 26 1 0.10 -0.03 0.11 -0.27 0.02 0.07 -0.09 0.03 -0.01 27 1 -0.19 0.14 0.24 0.19 -0.09 -0.25 0.04 -0.28 -0.11 28 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 -0.03 -0.04 -0.01 0.04 -0.01 -0.01 -0.00 0.00 -0.02 30 1 -0.00 0.08 0.13 -0.01 0.04 -0.17 0.01 -0.00 0.05 31 1 0.05 0.04 -0.22 -0.08 0.03 -0.01 0.02 -0.01 -0.01 32 1 0.06 0.06 0.08 -0.06 -0.02 0.10 0.01 0.01 -0.02 33 1 -0.10 0.01 0.00 0.06 0.17 0.05 0.00 -0.17 -0.06 34 1 0.13 0.11 0.01 0.13 0.13 0.03 -0.07 -0.06 0.02 35 1 -0.00 0.08 -0.02 0.23 -0.03 0.05 -0.20 -0.07 -0.02 36 1 -0.11 -0.02 0.03 -0.28 0.08 -0.07 0.28 0.01 -0.02 37 1 0.04 0.15 0.04 0.03 -0.13 -0.00 -0.07 0.06 -0.05 38 1 0.04 -0.30 -0.07 0.01 -0.12 -0.01 -0.04 0.25 0.04 39 1 0.19 0.03 0.02 -0.23 -0.13 -0.06 0.10 0.15 0.06 40 1 -0.06 0.08 0.11 0.20 0.13 0.03 -0.16 -0.23 -0.14 55 56 57 A A A Frequencies -- 1173.1989 1195.4856 1220.9238 Red. masses -- 1.6194 1.8622 1.2878 Frc consts -- 1.3132 1.5681 1.1310 IR Inten -- 2.5669 1.4957 5.8381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.00 2 6 0.03 -0.02 0.01 0.01 0.02 -0.04 -0.01 0.02 0.00 3 6 -0.04 -0.01 -0.02 -0.02 -0.01 0.08 0.02 -0.01 -0.00 4 6 0.03 0.02 0.01 0.02 0.03 -0.10 -0.02 0.01 0.01 5 6 0.14 0.02 0.00 -0.03 -0.11 0.13 0.01 -0.02 -0.02 6 6 0.02 0.02 -0.03 0.05 0.01 0.00 -0.02 0.01 -0.00 7 6 -0.01 0.03 0.03 -0.02 0.03 -0.01 -0.01 0.04 0.03 8 6 0.00 -0.04 -0.01 0.00 -0.04 0.01 0.00 -0.01 -0.00 9 6 0.04 0.03 -0.01 0.05 0.03 -0.04 -0.04 0.02 -0.05 10 6 -0.09 0.01 -0.06 -0.02 0.03 -0.07 0.01 -0.00 0.05 11 6 0.01 0.01 0.05 0.01 0.00 0.05 0.03 -0.02 -0.06 12 1 -0.01 -0.00 -0.04 -0.12 0.01 -0.03 -0.25 0.05 0.01 13 1 0.19 -0.09 0.12 0.19 -0.08 0.11 0.03 0.06 -0.11 14 6 -0.01 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 0.01 0.05 15 1 -0.05 0.00 0.04 0.00 0.08 0.01 0.21 0.10 -0.12 16 1 0.13 0.04 -0.03 0.13 0.04 -0.03 -0.16 0.01 0.02 17 6 0.01 0.00 0.01 0.02 0.01 0.00 0.01 0.01 -0.05 18 6 -0.01 -0.00 0.01 -0.02 -0.01 0.03 0.01 -0.01 0.04 19 1 -0.16 0.03 -0.02 -0.20 0.03 -0.01 0.16 -0.05 0.08 20 1 0.02 -0.01 0.01 -0.03 -0.01 0.03 -0.22 0.02 -0.04 21 1 -0.02 0.11 -0.06 -0.05 0.13 -0.08 -0.09 -0.05 -0.02 22 1 0.01 -0.05 0.03 0.06 -0.08 0.08 0.10 -0.11 0.16 23 1 -0.13 -0.16 0.04 -0.07 -0.08 -0.01 -0.01 -0.14 0.13 24 1 0.02 -0.20 0.14 -0.00 -0.09 0.04 0.07 -0.09 0.04 25 1 0.21 0.03 -0.02 0.08 0.02 -0.01 0.49 -0.06 0.10 26 1 -0.28 0.02 0.01 -0.07 -0.01 0.05 -0.42 0.05 -0.07 27 1 0.06 -0.12 -0.12 -0.04 0.02 0.00 0.18 -0.02 -0.21 28 35 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 -0.08 -0.02 -0.00 0.01 0.06 -0.04 0.00 0.00 0.00 30 1 0.00 0.02 0.32 0.02 -0.13 -0.08 0.00 -0.02 -0.01 31 1 0.15 -0.01 -0.19 0.01 -0.06 0.20 0.00 -0.01 0.03 32 1 0.15 0.08 -0.10 -0.04 -0.05 -0.19 -0.00 -0.00 0.00 33 1 0.05 0.07 0.02 0.06 -0.32 -0.08 -0.03 -0.01 0.01 34 1 -0.23 -0.29 -0.09 0.05 0.25 0.17 0.05 0.07 0.01 35 1 0.03 0.03 0.00 -0.32 -0.10 -0.02 0.05 0.00 0.01 36 1 0.14 -0.09 0.08 0.13 0.04 -0.06 -0.14 0.02 -0.02 37 1 0.00 -0.14 0.01 -0.14 0.26 -0.06 0.01 0.04 0.00 38 1 -0.03 0.28 0.03 0.07 -0.25 0.06 0.02 -0.15 -0.01 39 1 -0.09 -0.08 -0.01 0.20 0.18 0.07 -0.04 -0.02 -0.02 40 1 -0.17 -0.10 -0.04 -0.10 -0.07 -0.02 0.15 0.11 0.03 58 59 60 A A A Frequencies -- 1227.4143 1246.6181 1270.9912 Red. masses -- 1.7539 1.4499 1.4734 Frc consts -- 1.5568 1.3276 1.4024 IR Inten -- 7.1130 0.1822 7.7323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.08 -0.00 0.00 0.02 -0.01 0.05 -0.03 2 6 -0.00 -0.00 -0.06 -0.00 -0.00 -0.02 -0.01 -0.03 0.10 3 6 -0.01 0.02 0.02 0.01 0.00 0.00 -0.01 0.04 -0.08 4 6 0.00 -0.02 0.01 -0.00 -0.01 0.01 0.02 -0.03 -0.01 5 6 -0.10 -0.00 0.01 0.02 0.03 -0.00 -0.07 0.01 0.01 6 6 0.13 0.07 -0.09 0.01 0.03 -0.03 0.07 -0.05 0.03 7 6 0.01 -0.01 0.02 -0.04 -0.04 0.01 0.02 0.03 -0.03 8 6 -0.02 -0.02 0.03 0.05 0.01 0.03 -0.03 -0.01 0.01 9 6 -0.01 -0.00 -0.05 0.03 0.05 0.01 0.00 0.02 -0.01 10 6 0.02 0.03 -0.00 -0.03 -0.10 -0.01 0.01 -0.01 -0.00 11 6 0.01 -0.03 -0.01 0.03 0.05 -0.01 0.01 0.00 -0.01 12 1 -0.06 0.00 0.06 -0.17 0.06 -0.18 -0.06 0.02 -0.02 13 1 0.10 0.03 -0.03 -0.05 -0.05 0.04 0.03 -0.01 -0.00 14 6 -0.02 0.03 0.02 -0.01 -0.07 -0.01 -0.01 -0.01 0.01 15 1 -0.01 -0.02 -0.01 0.26 0.21 -0.11 0.07 0.05 -0.03 16 1 -0.02 0.07 -0.01 -0.03 -0.12 0.03 -0.02 -0.01 0.01 17 6 0.02 -0.02 -0.02 -0.01 0.06 -0.01 0.00 0.01 -0.01 18 6 -0.02 0.01 0.02 0.02 -0.03 0.04 -0.00 -0.01 0.02 19 1 0.00 -0.03 0.05 -0.08 0.04 -0.01 0.01 -0.00 0.02 20 1 0.06 -0.02 -0.01 -0.31 0.04 0.02 -0.05 0.00 0.01 21 1 -0.06 -0.05 -0.00 -0.03 0.23 -0.12 -0.03 0.03 -0.03 22 1 0.03 0.09 0.01 0.11 -0.38 0.22 0.04 -0.07 0.06 23 1 0.05 -0.03 0.03 0.03 -0.07 -0.02 -0.00 -0.08 0.04 24 1 0.07 -0.06 -0.01 -0.12 0.38 -0.24 0.06 0.06 -0.03 25 1 0.26 -0.07 0.10 -0.25 0.02 -0.02 0.08 0.00 0.02 26 1 -0.00 -0.02 0.06 0.08 -0.01 0.01 0.02 -0.02 0.04 27 1 -0.34 -0.24 0.28 -0.11 0.01 0.11 -0.02 0.05 0.02 28 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.05 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 30 1 -0.01 0.03 -0.18 -0.00 0.02 0.03 -0.00 0.00 -0.11 31 1 -0.09 0.03 0.01 0.01 0.00 -0.04 -0.05 0.02 0.03 32 1 -0.07 -0.03 0.12 0.02 0.01 0.02 -0.04 -0.03 0.00 33 1 0.13 0.20 0.05 0.01 0.05 0.01 -0.16 -0.16 -0.06 34 1 0.01 -0.03 -0.02 0.04 0.02 -0.00 0.20 0.14 0.01 35 1 0.23 -0.12 0.07 0.09 -0.03 0.02 -0.31 0.22 -0.15 36 1 -0.06 0.07 -0.07 -0.08 0.03 -0.03 0.43 -0.13 0.15 37 1 -0.06 -0.30 -0.08 -0.01 -0.09 -0.03 0.18 -0.07 0.14 38 1 -0.04 0.21 0.03 -0.01 0.05 0.00 -0.08 0.26 -0.09 39 1 -0.16 0.06 0.04 0.00 0.06 0.02 -0.23 -0.38 -0.11 40 1 -0.23 -0.28 -0.15 -0.05 -0.07 -0.04 -0.15 -0.02 0.04 61 62 63 A A A Frequencies -- 1291.9672 1303.2790 1310.0818 Red. masses -- 1.2981 1.3465 1.2728 Frc consts -- 1.2766 1.3475 1.2871 IR Inten -- 4.1299 3.6536 4.5588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.03 0.04 0.02 -0.01 -0.02 -0.01 2 6 0.01 -0.00 -0.00 -0.03 -0.02 -0.01 0.02 0.02 0.01 3 6 -0.01 0.00 0.01 0.05 0.02 -0.04 -0.03 -0.01 0.02 4 6 0.00 -0.01 -0.01 -0.06 -0.02 0.03 0.03 0.00 -0.02 5 6 0.00 0.03 0.03 0.06 -0.05 0.02 -0.05 0.01 -0.01 6 6 -0.00 -0.02 0.01 -0.01 0.00 -0.00 0.03 0.01 -0.01 7 6 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.00 0.02 0.00 8 6 -0.01 0.00 -0.00 0.01 0.01 0.00 0.00 0.01 0.02 9 6 -0.03 -0.00 0.03 -0.00 -0.03 -0.02 0.00 -0.04 -0.04 10 6 -0.02 -0.03 -0.05 0.02 0.03 0.01 0.04 0.02 0.03 11 6 -0.03 0.01 0.01 -0.03 0.01 0.03 -0.03 0.02 0.03 12 1 0.07 -0.01 0.01 0.24 -0.04 0.04 0.39 -0.07 0.03 13 1 0.26 -0.06 0.09 -0.17 -0.01 0.03 -0.37 0.05 -0.02 14 6 0.02 0.01 0.04 0.03 -0.01 -0.03 0.03 -0.04 -0.05 15 1 -0.15 -0.25 0.06 -0.14 -0.11 0.07 -0.12 -0.08 0.06 16 1 0.23 0.32 -0.15 0.15 0.05 -0.06 0.12 -0.07 -0.02 17 6 -0.02 -0.05 -0.08 -0.02 -0.02 -0.00 -0.03 -0.00 0.01 18 6 0.02 0.03 0.04 0.02 0.01 0.01 0.03 0.01 0.02 19 1 0.38 -0.13 0.16 0.00 -0.03 0.03 -0.08 -0.01 0.02 20 1 -0.33 0.07 -0.15 -0.13 0.03 -0.06 -0.15 0.03 -0.05 21 1 -0.16 -0.07 -0.07 -0.05 0.12 -0.10 -0.06 0.27 -0.18 22 1 0.03 -0.00 0.05 -0.01 -0.08 0.01 0.01 -0.20 0.07 23 1 0.31 0.04 -0.05 -0.11 0.16 -0.08 -0.02 0.19 -0.08 24 1 0.21 0.26 -0.12 -0.10 -0.05 -0.01 -0.20 0.02 -0.10 25 1 -0.01 0.00 -0.00 0.08 -0.03 0.04 0.23 -0.06 0.10 26 1 0.03 -0.00 0.02 -0.12 0.02 -0.06 -0.22 0.03 -0.08 27 1 0.02 0.02 -0.01 0.08 0.03 -0.07 -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 -0.01 -0.01 -0.00 -0.02 0.02 -0.01 0.02 -0.01 0.01 30 1 -0.01 0.01 0.02 0.02 -0.05 0.09 -0.01 0.04 -0.06 31 1 0.02 0.00 -0.04 0.03 -0.04 0.06 -0.05 0.03 -0.03 32 1 0.02 0.01 -0.02 0.01 0.01 -0.04 -0.02 -0.02 0.02 33 1 0.08 0.07 0.01 -0.23 -0.19 -0.02 0.15 0.13 0.02 34 1 -0.04 -0.03 0.01 0.34 0.38 0.07 -0.18 -0.19 -0.04 35 1 -0.05 -0.02 0.00 0.19 0.05 0.00 -0.10 -0.03 -0.00 36 1 0.06 -0.01 0.01 -0.23 0.08 -0.08 0.18 -0.06 0.06 37 1 -0.02 0.05 -0.01 0.04 -0.10 -0.00 -0.02 0.05 0.01 38 1 0.01 0.00 0.01 -0.07 0.16 -0.07 0.05 -0.12 0.04 39 1 0.07 0.04 0.02 0.02 -0.04 0.01 -0.06 -0.02 -0.02 40 1 -0.02 -0.00 0.01 -0.22 -0.26 -0.14 0.12 0.14 0.08 64 65 66 A A A Frequencies -- 1328.3573 1332.1062 1339.8542 Red. masses -- 1.3142 1.3032 1.2825 Frc consts -- 1.3662 1.3626 1.3565 IR Inten -- 6.7499 0.8943 27.8779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.02 0.02 0.00 0.00 0.04 0.07 -0.01 2 6 0.03 0.01 -0.02 -0.01 -0.02 -0.00 -0.01 -0.04 -0.02 3 6 -0.03 0.02 -0.02 0.02 -0.01 0.01 -0.01 0.01 0.05 4 6 -0.02 -0.04 0.00 0.01 0.03 0.01 -0.02 -0.02 -0.01 5 6 -0.00 0.01 -0.03 0.01 0.01 -0.01 0.01 0.01 -0.02 6 6 0.00 -0.06 0.08 -0.04 0.00 -0.01 0.01 -0.05 0.04 7 6 0.01 0.02 -0.02 0.05 -0.00 0.00 0.01 0.01 -0.02 8 6 -0.05 -0.01 -0.02 -0.08 0.00 -0.03 -0.04 -0.00 -0.01 9 6 -0.00 0.01 -0.01 -0.04 -0.01 -0.02 0.01 0.02 -0.01 10 6 -0.01 0.01 0.01 0.02 -0.03 0.01 -0.03 0.03 0.00 11 6 -0.01 0.00 -0.01 0.02 0.02 0.03 -0.03 -0.01 -0.04 12 1 0.11 -0.02 0.02 -0.09 0.02 -0.07 0.24 -0.05 0.07 13 1 -0.07 0.02 -0.03 -0.15 -0.02 0.03 -0.01 0.04 -0.07 14 6 0.00 -0.02 -0.01 -0.01 -0.02 -0.03 0.01 -0.02 0.00 15 1 0.06 0.04 -0.03 -0.03 0.03 0.01 0.12 0.05 -0.06 16 1 -0.04 -0.08 0.03 0.10 -0.01 -0.02 -0.11 -0.12 0.06 17 6 0.00 0.02 0.00 0.02 0.00 -0.01 -0.01 0.02 0.01 18 6 -0.01 0.00 0.02 -0.04 0.04 0.05 0.01 -0.01 0.01 19 1 -0.04 -0.01 0.02 -0.03 -0.06 0.11 -0.05 0.02 -0.01 20 1 0.05 -0.01 0.01 0.30 -0.04 0.01 -0.04 0.00 0.01 21 1 -0.01 0.10 -0.06 -0.09 0.23 -0.16 0.02 0.06 -0.02 22 1 0.04 -0.10 0.08 0.10 -0.15 0.16 0.01 -0.08 0.04 23 1 0.06 -0.06 0.06 -0.21 0.10 -0.11 0.28 -0.14 0.15 24 1 0.18 -0.08 0.07 0.59 0.05 0.00 0.03 -0.10 0.08 25 1 0.11 0.01 -0.01 0.15 -0.02 0.02 0.04 0.01 -0.00 26 1 0.15 -0.03 0.05 0.31 -0.05 0.10 0.15 -0.03 0.05 27 1 0.15 0.13 -0.11 -0.01 -0.07 0.04 0.07 0.07 -0.05 28 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 30 1 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.01 0.03 -0.01 31 1 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.02 32 1 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 0.03 0.01 -0.02 33 1 0.08 0.15 0.03 -0.08 -0.11 -0.02 0.20 0.28 0.06 34 1 0.13 0.12 0.03 -0.09 -0.09 -0.03 -0.02 0.02 0.05 35 1 0.08 0.01 0.01 0.01 -0.01 0.01 0.08 -0.14 0.06 36 1 0.19 -0.02 0.02 -0.18 0.04 -0.04 -0.05 0.05 -0.03 37 1 -0.00 -0.36 -0.04 -0.02 0.16 -0.00 -0.09 0.48 -0.02 38 1 -0.01 0.23 0.04 -0.01 0.00 -0.01 0.00 -0.09 0.00 39 1 0.44 0.48 0.17 -0.07 -0.09 -0.03 -0.00 -0.25 -0.04 40 1 -0.05 0.04 0.08 0.05 0.01 -0.02 -0.29 -0.28 -0.15 67 68 69 A A A Frequencies -- 1356.2610 1368.6378 1373.6602 Red. masses -- 1.3131 1.5161 1.3066 Frc consts -- 1.4231 1.6733 1.4526 IR Inten -- 4.2534 12.4902 2.5390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.04 0.01 -0.03 -0.01 -0.02 -0.00 2 6 -0.00 -0.01 0.00 0.02 -0.09 -0.01 -0.00 -0.02 0.01 3 6 0.05 -0.02 -0.01 0.05 -0.00 0.02 0.05 -0.00 0.00 4 6 0.03 0.05 0.01 0.02 0.03 0.01 -0.02 -0.01 -0.01 5 6 -0.01 -0.01 0.02 -0.04 0.03 -0.04 0.02 0.00 0.05 6 6 -0.02 0.02 -0.02 0.04 -0.07 0.07 -0.02 0.02 -0.02 7 6 0.04 -0.00 -0.01 0.02 0.05 -0.04 0.02 0.01 0.01 8 6 -0.04 -0.02 -0.00 -0.04 0.00 0.02 -0.02 0.02 0.00 9 6 0.01 0.08 -0.00 0.04 -0.02 0.01 -0.00 -0.09 -0.00 10 6 0.01 0.05 -0.02 0.02 -0.03 0.00 -0.04 0.00 -0.01 11 6 -0.05 -0.01 -0.03 0.03 0.01 0.02 -0.04 0.00 -0.03 12 1 0.39 -0.08 0.10 -0.22 0.04 -0.07 0.16 -0.03 0.02 13 1 0.02 0.03 -0.04 -0.01 -0.01 0.02 0.23 0.00 -0.02 14 6 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.02 -0.01 0.01 15 1 0.08 -0.00 -0.04 -0.08 -0.03 0.05 0.23 0.19 -0.11 16 1 -0.03 -0.04 0.01 0.03 0.07 -0.03 -0.11 -0.08 0.05 17 6 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.02 0.05 18 6 0.03 -0.02 0.01 0.02 -0.01 -0.01 0.02 0.02 -0.00 19 1 0.10 0.00 0.00 -0.07 0.02 -0.04 -0.32 0.03 -0.04 20 1 -0.29 0.04 -0.01 -0.12 0.02 -0.01 0.16 -0.01 -0.03 21 1 -0.02 0.05 -0.04 0.01 -0.09 0.05 0.04 0.12 -0.04 22 1 0.00 -0.07 0.02 -0.05 0.10 -0.09 -0.05 0.18 -0.10 23 1 0.05 -0.34 0.24 -0.27 0.00 -0.06 0.49 0.18 -0.05 24 1 -0.06 -0.16 0.16 -0.29 0.19 -0.17 0.10 0.22 -0.22 25 1 -0.04 0.01 -0.01 0.19 -0.02 0.06 0.18 -0.06 0.08 26 1 0.24 -0.04 0.13 -0.08 0.00 -0.04 -0.12 0.03 -0.04 27 1 -0.13 -0.11 0.12 -0.03 0.02 -0.01 -0.04 -0.08 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 0.00 -0.00 0.01 -0.00 0.02 -0.02 -0.00 -0.00 30 1 -0.01 0.01 -0.03 -0.02 0.01 -0.08 -0.01 -0.01 0.00 31 1 0.00 -0.00 0.00 -0.03 0.05 -0.05 0.06 -0.02 -0.03 32 1 0.01 0.00 -0.01 -0.02 -0.05 -0.04 0.05 0.03 -0.03 33 1 -0.24 -0.29 -0.06 -0.09 -0.04 -0.02 -0.02 -0.03 -0.01 34 1 -0.14 -0.14 -0.04 -0.16 -0.15 -0.02 0.01 0.05 0.02 35 1 -0.07 0.08 -0.04 -0.04 -0.01 -0.01 -0.18 0.07 -0.06 36 1 -0.24 0.04 -0.05 -0.34 0.12 -0.11 -0.11 0.04 -0.04 37 1 0.01 -0.06 0.00 -0.10 0.31 -0.03 0.02 -0.02 0.02 38 1 -0.03 0.14 -0.02 -0.08 0.40 -0.02 -0.04 0.17 -0.02 39 1 -0.04 0.07 0.00 0.18 0.11 0.05 -0.03 0.05 -0.00 40 1 0.15 0.14 0.07 -0.10 0.01 0.05 0.09 0.11 0.06 70 71 72 A A A Frequencies -- 1385.5052 1393.0335 1394.9338 Red. masses -- 1.4138 1.3978 1.3328 Frc consts -- 1.5991 1.5982 1.5280 IR Inten -- 1.0268 1.3093 0.2739 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.02 0.01 0.01 0.01 0.01 0.00 2 6 0.00 0.04 -0.01 -0.01 0.05 -0.01 0.00 0.02 -0.01 3 6 -0.07 0.00 -0.02 -0.03 -0.01 -0.02 -0.04 -0.01 -0.01 4 6 0.02 0.01 0.01 0.03 0.03 0.01 0.04 0.03 0.02 5 6 0.01 -0.00 -0.01 0.00 -0.00 0.02 -0.02 0.01 -0.00 6 6 -0.04 -0.01 0.01 -0.02 -0.02 0.01 0.01 -0.02 0.02 7 6 0.04 0.01 -0.00 0.03 0.02 -0.01 -0.01 0.01 -0.00 8 6 -0.08 0.02 -0.01 -0.04 0.02 -0.00 -0.01 0.01 0.00 9 6 0.01 -0.00 0.01 0.01 -0.06 0.03 0.03 -0.01 0.00 10 6 0.02 -0.01 -0.00 -0.03 0.04 -0.05 0.04 -0.04 0.01 11 6 0.00 0.02 -0.00 0.03 -0.04 0.01 -0.10 0.02 -0.02 12 1 0.04 0.00 -0.05 -0.11 -0.00 0.02 0.13 -0.03 -0.00 13 1 0.01 -0.01 0.01 -0.11 0.06 -0.06 0.57 -0.08 0.09 14 6 -0.07 -0.04 0.02 0.06 0.04 -0.02 0.05 0.02 -0.00 15 1 0.19 0.22 -0.08 -0.25 -0.26 0.11 0.08 0.02 -0.03 16 1 0.17 0.18 -0.09 -0.15 -0.13 0.07 -0.28 -0.20 0.11 17 6 0.02 -0.06 0.04 -0.05 0.06 -0.03 0.01 -0.01 0.01 18 6 0.07 -0.00 -0.00 0.03 -0.01 0.01 -0.06 0.01 -0.01 19 1 -0.19 0.05 -0.06 -0.26 0.01 -0.03 0.23 -0.06 0.06 20 1 -0.28 0.06 -0.09 0.08 -0.01 0.06 0.13 -0.02 0.05 21 1 -0.02 0.07 -0.05 0.10 -0.21 0.15 -0.01 0.14 -0.09 22 1 -0.12 0.37 -0.24 0.03 -0.23 0.11 0.05 -0.11 0.10 23 1 -0.23 -0.10 0.01 0.16 -0.27 0.17 -0.18 0.20 -0.17 24 1 -0.06 0.14 -0.09 0.02 0.32 -0.24 -0.18 0.01 -0.04 25 1 0.22 -0.05 0.07 0.17 -0.07 0.08 0.07 0.00 0.02 26 1 0.21 -0.02 0.06 0.00 0.01 0.03 -0.02 0.00 -0.04 27 1 0.01 -0.05 -0.00 -0.01 -0.04 -0.00 0.05 0.04 -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 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 30 1 0.01 -0.01 0.03 -0.00 -0.02 -0.02 -0.03 0.00 -0.12 31 1 -0.01 -0.01 0.03 0.02 0.00 -0.02 0.02 0.03 -0.07 32 1 -0.02 -0.00 0.02 0.00 -0.00 -0.03 0.02 -0.02 -0.06 33 1 -0.07 -0.08 -0.01 -0.16 -0.19 -0.04 -0.16 -0.19 -0.04 34 1 0.05 0.00 -0.03 -0.03 -0.06 -0.03 -0.05 -0.11 -0.05 35 1 0.28 -0.07 0.08 0.14 -0.02 0.03 0.20 -0.05 0.05 36 1 0.19 -0.07 0.07 0.03 -0.05 0.04 0.02 -0.03 0.03 37 1 0.01 -0.07 -0.01 0.02 -0.16 -0.01 -0.01 -0.05 -0.02 38 1 0.07 -0.27 0.04 0.04 -0.21 0.01 0.03 -0.14 0.01 39 1 0.02 -0.05 0.00 0.04 -0.02 0.01 0.05 -0.01 0.02 40 1 -0.02 -0.08 -0.08 -0.06 -0.12 -0.08 -0.08 -0.10 -0.06 73 74 75 A A A Frequencies -- 1402.0811 1407.1224 1408.1590 Red. masses -- 1.5591 1.4370 1.4766 Frc consts -- 1.8058 1.6764 1.7251 IR Inten -- 1.5306 3.6718 0.9326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 2 6 -0.02 0.03 -0.01 0.03 -0.04 0.00 0.05 -0.08 0.00 3 6 0.02 -0.03 0.00 -0.06 0.02 -0.02 -0.10 0.04 -0.03 4 6 0.04 0.04 0.01 0.01 -0.00 0.01 0.03 0.00 0.02 5 6 -0.06 0.03 -0.00 0.01 -0.01 0.01 -0.01 -0.00 0.01 6 6 0.07 -0.04 0.04 -0.01 -0.01 0.00 0.02 0.02 -0.01 7 6 -0.07 -0.01 0.00 0.02 0.03 -0.03 -0.02 -0.00 -0.00 8 6 0.10 -0.01 -0.00 0.03 -0.01 0.02 0.05 -0.01 0.01 9 6 -0.09 -0.02 0.01 0.01 -0.02 0.04 -0.05 -0.01 -0.01 10 6 0.02 0.02 -0.01 -0.03 0.04 -0.03 0.02 0.01 -0.00 11 6 0.01 -0.01 -0.00 0.04 -0.03 0.00 -0.04 0.02 -0.01 12 1 0.09 -0.02 -0.00 -0.14 0.00 -0.01 0.23 -0.03 0.03 13 1 -0.12 0.06 -0.06 -0.19 0.08 -0.09 0.06 -0.03 0.03 14 6 -0.03 -0.02 -0.00 0.00 0.04 -0.04 -0.02 -0.04 0.03 15 1 0.08 0.10 -0.04 -0.04 0.02 -0.02 0.08 0.02 -0.02 16 1 0.06 0.02 -0.02 -0.08 -0.18 0.10 0.12 0.14 -0.08 17 6 0.01 -0.04 0.03 0.04 -0.08 0.05 -0.01 0.07 -0.04 18 6 0.02 0.02 0.00 -0.06 0.04 -0.02 0.02 -0.01 0.01 19 1 -0.09 -0.01 0.01 0.34 -0.12 0.12 -0.21 0.05 -0.05 20 1 -0.00 0.02 -0.04 0.06 0.02 0.01 0.11 -0.03 0.03 21 1 -0.02 0.14 -0.09 -0.15 0.38 -0.26 0.11 -0.25 0.17 22 1 -0.04 0.17 -0.08 -0.02 0.11 -0.07 0.05 -0.09 0.09 23 1 0.04 -0.15 0.10 0.15 -0.24 0.17 -0.02 0.02 -0.01 24 1 0.37 0.05 0.02 -0.06 0.13 -0.07 0.21 -0.00 0.00 25 1 -0.25 0.05 -0.09 -0.12 0.02 -0.02 -0.12 0.01 -0.03 26 1 -0.26 0.04 -0.08 -0.19 0.02 -0.02 -0.17 0.02 -0.04 27 1 0.16 0.20 -0.13 -0.17 -0.10 0.10 -0.05 -0.00 0.03 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 0.04 -0.00 0.00 -0.02 0.00 -0.00 -0.00 30 1 -0.04 0.02 -0.18 0.02 -0.00 0.09 -0.00 0.02 -0.02 31 1 -0.02 0.10 -0.15 -0.01 -0.04 0.08 -0.02 0.00 0.01 32 1 0.01 -0.09 -0.13 -0.01 0.03 0.05 0.01 0.00 -0.01 33 1 -0.17 -0.18 -0.05 -0.11 -0.08 -0.02 -0.18 -0.15 -0.03 34 1 -0.19 -0.22 -0.06 0.10 0.08 0.01 0.11 0.04 -0.01 35 1 -0.04 0.01 -0.01 0.28 -0.06 0.07 0.46 -0.11 0.12 36 1 -0.14 -0.00 -0.00 0.09 -0.01 0.00 0.12 -0.00 0.00 37 1 -0.01 -0.16 -0.02 -0.05 0.19 -0.01 -0.11 0.36 -0.02 38 1 0.00 -0.10 -0.04 0.01 0.07 0.03 0.01 0.16 0.04 39 1 0.09 0.00 0.03 0.01 0.02 -0.00 -0.02 0.03 -0.01 40 1 -0.22 -0.21 -0.09 0.08 0.11 0.06 0.13 0.20 0.12 76 77 78 A A A Frequencies -- 1411.6181 1432.4710 1434.4481 Red. masses -- 1.5004 1.3141 1.8199 Frc consts -- 1.7615 1.5887 2.2063 IR Inten -- 5.5915 2.6226 18.4825 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 -0.00 -0.03 -0.02 -0.00 2 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.01 3 6 0.01 -0.01 -0.00 -0.03 -0.00 -0.02 -0.02 0.02 -0.01 4 6 0.01 0.02 0.00 0.03 0.03 0.02 0.01 0.00 0.01 5 6 0.00 0.00 0.01 -0.01 0.03 0.03 -0.03 -0.01 0.03 6 6 -0.01 -0.02 0.02 -0.01 -0.02 0.02 0.09 0.08 -0.06 7 6 0.01 0.02 -0.01 0.02 0.02 -0.02 -0.10 -0.11 0.10 8 6 -0.02 0.01 0.00 -0.01 -0.02 0.02 -0.05 0.05 -0.07 9 6 0.06 -0.03 0.02 0.02 0.05 -0.06 0.05 -0.01 0.03 10 6 -0.03 0.02 0.00 -0.06 -0.05 0.05 -0.03 0.01 -0.01 11 6 0.02 0.02 -0.00 0.05 -0.00 -0.01 0.03 -0.01 0.01 12 1 0.20 -0.02 -0.01 -0.22 0.06 0.02 -0.10 0.01 -0.01 13 1 -0.24 0.02 -0.03 -0.18 -0.02 -0.01 -0.11 0.02 -0.02 14 6 -0.08 -0.08 0.04 0.00 0.01 -0.01 -0.00 0.01 -0.01 15 1 0.21 0.14 -0.11 -0.06 -0.03 0.03 -0.03 -0.02 0.00 16 1 0.36 0.25 -0.15 -0.00 0.00 0.00 0.02 -0.02 0.01 17 6 0.04 0.05 -0.04 -0.00 -0.01 0.00 0.01 -0.02 0.01 18 6 -0.11 -0.00 -0.03 0.02 -0.01 0.02 -0.02 0.00 -0.01 19 1 0.35 -0.04 0.04 -0.04 0.07 -0.05 0.11 -0.01 0.01 20 1 0.39 -0.08 0.11 -0.13 0.00 -0.08 0.00 0.00 -0.01 21 1 -0.02 -0.16 0.10 -0.03 -0.01 -0.00 -0.04 0.04 -0.03 22 1 0.10 -0.07 0.09 -0.03 0.01 -0.05 -0.02 0.03 -0.05 23 1 0.17 -0.01 0.06 0.51 0.43 -0.17 0.15 -0.02 0.03 24 1 -0.30 0.05 -0.08 -0.06 -0.33 0.19 -0.17 0.03 -0.02 25 1 0.07 -0.02 0.03 0.02 0.07 -0.04 0.17 -0.15 0.09 26 1 -0.06 0.01 -0.02 0.06 -0.04 -0.02 0.36 0.02 0.15 27 1 -0.04 -0.03 0.01 -0.09 -0.04 0.06 0.50 0.28 -0.32 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 0.01 -0.00 -0.00 0.02 0.00 -0.00 0.03 30 1 -0.01 0.01 -0.03 -0.03 0.01 -0.09 -0.05 0.00 -0.18 31 1 -0.00 0.03 -0.05 0.02 0.06 -0.12 0.04 0.07 -0.15 32 1 0.01 -0.02 -0.06 0.03 -0.04 -0.12 0.06 -0.05 -0.14 33 1 -0.06 -0.07 -0.02 -0.20 -0.24 -0.04 -0.07 -0.08 -0.01 34 1 -0.06 -0.05 -0.01 -0.01 -0.07 -0.06 0.03 0.00 -0.02 35 1 -0.03 0.02 -0.01 0.17 -0.03 0.04 0.11 -0.03 0.02 36 1 -0.05 -0.01 0.01 -0.00 -0.02 0.02 0.01 0.01 0.00 37 1 0.02 -0.11 -0.00 -0.01 -0.02 -0.01 -0.06 0.13 -0.01 38 1 0.01 -0.08 -0.01 0.02 -0.06 0.01 -0.01 0.11 -0.01 39 1 0.04 0.00 0.01 0.04 0.01 0.01 -0.11 0.00 -0.02 40 1 -0.07 -0.09 -0.05 -0.03 -0.03 -0.01 0.07 0.12 0.09 79 80 81 A A A Frequencies -- 1443.4659 1488.1529 1507.0863 Red. masses -- 1.2651 1.0883 1.0798 Frc consts -- 1.5531 1.4201 1.4450 IR Inten -- 10.7305 11.3090 0.7000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 2 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 0.02 3 6 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 4 6 0.04 0.02 0.01 -0.00 0.00 0.00 0.05 -0.03 -0.02 5 6 -0.04 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 6 6 0.06 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 7 6 -0.03 -0.01 0.02 0.01 0.02 -0.02 0.00 0.00 -0.00 8 6 -0.00 0.01 -0.01 0.03 0.02 -0.06 0.00 0.00 -0.00 9 6 0.01 -0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 10 6 -0.02 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.01 11 6 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.02 12 1 0.02 0.00 0.00 -0.01 0.01 0.02 -0.00 -0.03 -0.12 13 1 0.02 -0.01 0.00 0.01 -0.03 0.02 0.00 0.11 -0.05 14 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.02 0.01 -0.01 -0.00 0.02 0.02 -0.01 0.01 0.02 16 1 -0.00 -0.00 0.00 -0.02 0.01 -0.01 0.00 0.02 -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 -0.01 0.01 -0.00 -0.00 0.00 19 1 -0.01 0.02 -0.01 0.03 0.10 -0.05 0.01 0.03 -0.01 20 1 0.02 -0.01 -0.01 0.01 -0.03 -0.11 -0.00 -0.01 -0.03 21 1 0.00 -0.01 0.01 -0.02 0.00 -0.00 0.04 0.00 -0.00 22 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 0.02 0.03 23 1 0.15 0.10 -0.03 -0.00 0.05 -0.03 -0.01 0.03 -0.02 24 1 -0.01 -0.02 0.01 0.01 -0.04 0.02 -0.00 -0.02 0.01 25 1 0.04 -0.01 0.00 -0.21 -0.57 0.29 -0.01 -0.02 0.01 26 1 0.04 0.00 0.00 -0.19 0.22 0.64 -0.00 0.01 0.02 27 1 0.14 0.11 -0.10 -0.04 -0.03 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 0.02 -0.00 -0.11 0.00 0.00 -0.00 -0.03 0.01 0.00 30 1 0.14 0.06 0.48 0.00 -0.00 0.01 -0.05 -0.11 -0.18 31 1 -0.18 -0.19 0.46 -0.01 0.01 -0.00 0.30 -0.13 0.05 32 1 -0.17 0.15 0.46 -0.01 -0.01 -0.00 0.13 0.16 0.12 33 1 -0.16 -0.07 -0.04 0.02 -0.01 0.01 -0.40 0.34 -0.13 34 1 -0.14 -0.12 0.01 0.01 -0.01 -0.02 -0.21 0.10 0.46 35 1 0.02 0.05 0.01 -0.00 0.00 -0.00 -0.03 -0.19 -0.04 36 1 -0.05 0.01 -0.05 -0.00 0.00 -0.00 -0.06 -0.08 0.18 37 1 -0.04 -0.03 -0.01 0.00 -0.00 -0.00 -0.20 -0.06 -0.04 38 1 -0.00 -0.00 -0.04 0.00 -0.00 -0.00 -0.00 -0.02 -0.21 39 1 0.08 -0.07 0.03 0.03 -0.01 0.01 -0.03 0.03 -0.01 40 1 0.00 -0.04 -0.10 -0.00 -0.01 -0.02 -0.02 -0.00 0.04 82 83 84 A A A Frequencies -- 1511.0053 1514.9542 1516.1903 Red. masses -- 1.0907 1.0916 1.0903 Frc consts -- 1.4672 1.4760 1.4768 IR Inten -- 10.0565 9.8988 1.3298 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.01 0.02 -0.00 -0.00 0.01 0.00 0.00 2 6 -0.00 0.00 0.00 0.01 0.00 0.02 0.02 0.00 0.02 3 6 -0.02 -0.04 0.02 -0.01 -0.02 0.01 -0.01 -0.02 0.01 4 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 5 6 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 6 6 -0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.01 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 -0.01 9 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 10 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 11 6 -0.00 -0.01 0.03 0.00 0.01 -0.03 -0.00 0.01 -0.02 12 1 0.01 -0.07 -0.28 -0.02 0.07 0.29 -0.02 0.05 0.15 13 1 0.05 0.26 -0.13 -0.05 -0.26 0.13 -0.01 -0.15 0.08 14 6 -0.00 0.00 0.00 0.02 -0.02 -0.01 -0.03 0.03 0.01 15 1 -0.00 -0.03 -0.01 -0.07 0.18 0.17 0.12 -0.25 -0.26 16 1 0.03 -0.00 0.01 -0.21 0.10 -0.12 0.26 -0.18 0.19 17 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.01 0.01 0.01 18 6 0.00 -0.00 0.00 -0.01 -0.01 0.03 0.02 0.02 -0.04 19 1 -0.00 0.00 -0.00 0.09 0.26 -0.12 -0.14 -0.35 0.17 20 1 -0.01 -0.00 0.00 0.07 -0.08 -0.29 -0.08 0.11 0.38 21 1 0.13 0.01 -0.02 -0.26 -0.02 0.03 -0.14 -0.05 0.04 22 1 0.03 0.08 0.10 -0.06 -0.16 -0.19 -0.04 -0.07 -0.13 23 1 0.00 0.03 -0.01 -0.02 -0.05 0.03 -0.01 0.04 -0.03 24 1 -0.00 -0.02 0.01 0.02 0.05 -0.03 0.01 -0.02 0.01 25 1 -0.00 -0.02 0.01 0.02 0.05 -0.03 -0.01 -0.06 0.03 26 1 0.00 0.01 0.03 0.01 -0.02 -0.07 -0.01 0.02 0.06 27 1 0.01 0.01 -0.01 0.00 -0.00 0.00 -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 -0.01 -0.02 -0.00 0.01 0.00 0.01 0.01 0.00 0.01 30 1 -0.05 0.28 -0.06 0.02 0.02 0.07 0.02 -0.00 0.06 31 1 -0.07 -0.07 0.16 -0.12 0.07 -0.05 -0.11 0.08 -0.07 32 1 0.24 0.13 -0.04 -0.07 -0.09 -0.07 -0.08 -0.10 -0.07 33 1 0.01 -0.01 0.00 -0.10 0.12 -0.03 -0.09 0.10 -0.03 34 1 0.01 -0.01 -0.01 -0.06 0.03 0.14 -0.05 0.03 0.12 35 1 0.07 0.36 0.08 0.05 0.24 0.05 0.03 0.18 0.04 36 1 0.12 0.12 -0.33 0.08 0.08 -0.22 0.07 0.06 -0.16 37 1 -0.04 -0.00 -0.01 -0.21 -0.04 -0.04 -0.23 -0.05 -0.04 38 1 0.00 -0.04 -0.05 -0.01 -0.04 -0.22 -0.01 -0.03 -0.23 39 1 -0.26 0.25 -0.10 -0.09 0.06 -0.03 -0.01 -0.01 -0.00 40 1 -0.27 -0.02 0.31 -0.07 -0.00 0.09 0.01 -0.00 -0.00 85 86 87 A A A Frequencies -- 1518.4353 1521.7065 1530.0096 Red. masses -- 1.0834 1.0892 1.0846 Frc consts -- 1.4718 1.4861 1.4959 IR Inten -- 2.1860 25.5673 3.7010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.04 -0.01 -0.02 0.02 -0.01 -0.01 2 6 0.02 0.00 0.02 -0.02 -0.00 -0.02 -0.01 -0.00 -0.02 3 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 4 6 0.00 -0.01 -0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 5 6 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 6 6 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 7 6 0.00 -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 0.01 10 6 -0.01 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 0.02 -0.04 -0.00 0.01 -0.01 12 1 -0.00 -0.01 -0.02 -0.03 0.09 0.33 -0.01 0.02 0.07 13 1 -0.02 0.02 -0.02 -0.10 -0.31 0.15 0.01 -0.06 0.03 14 6 0.02 -0.02 -0.00 0.01 -0.02 -0.00 -0.02 0.03 0.00 15 1 -0.09 0.18 0.18 -0.06 0.17 0.15 0.09 -0.23 -0.22 16 1 -0.17 0.14 -0.14 -0.16 0.12 -0.13 0.22 -0.17 0.18 17 6 -0.04 -0.03 -0.02 -0.01 -0.01 -0.01 -0.03 -0.02 -0.01 18 6 -0.00 0.00 -0.01 0.01 0.01 -0.03 -0.01 -0.02 0.03 19 1 -0.00 -0.12 0.06 -0.06 -0.26 0.13 0.08 0.25 -0.12 20 1 -0.03 0.03 0.12 -0.05 0.08 0.28 0.04 -0.08 -0.27 21 1 0.46 0.09 -0.09 0.14 0.04 -0.03 0.28 0.06 -0.05 22 1 0.12 0.27 0.37 0.04 0.09 0.11 0.06 0.16 0.22 23 1 0.03 0.00 0.00 0.02 0.00 -0.00 -0.02 -0.01 0.00 24 1 -0.03 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.02 -0.01 25 1 -0.00 -0.01 0.01 -0.00 -0.04 0.02 0.01 0.02 -0.01 26 1 0.01 0.00 0.02 -0.01 0.01 0.04 0.01 -0.01 -0.02 27 1 -0.02 -0.02 0.01 0.02 0.02 -0.01 0.01 -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 0.01 0.00 0.01 -0.00 0.01 -0.01 0.03 0.01 0.00 30 1 0.03 0.01 0.08 0.01 -0.08 0.01 0.07 -0.05 0.19 31 1 -0.15 0.11 -0.10 0.08 -0.04 0.03 -0.21 0.15 -0.11 32 1 -0.11 -0.14 -0.11 -0.02 0.04 0.09 -0.23 -0.21 -0.09 33 1 -0.03 0.05 -0.01 -0.05 0.01 -0.02 -0.16 0.13 -0.05 34 1 -0.01 0.02 0.05 -0.04 -0.02 0.03 -0.08 0.04 0.18 35 1 0.02 0.14 0.03 -0.00 -0.10 -0.02 -0.00 -0.05 -0.01 36 1 0.06 0.04 -0.12 -0.05 -0.03 0.08 -0.02 -0.02 0.04 37 1 -0.23 -0.05 -0.04 0.20 0.04 0.03 0.18 0.04 0.03 38 1 -0.01 -0.01 -0.23 0.01 -0.01 0.21 0.01 0.00 0.18 39 1 0.15 -0.16 0.06 -0.24 0.24 -0.09 -0.12 0.11 -0.04 40 1 0.16 0.01 -0.18 -0.25 -0.01 0.29 -0.10 0.00 0.13 88 89 90 A A A Frequencies -- 1531.4089 1533.1845 1539.7282 Red. masses -- 1.0843 1.0834 1.0651 Frc consts -- 1.4983 1.5004 1.4878 IR Inten -- 4.9246 7.6926 7.1164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.03 0.01 0.01 -0.02 0.00 0.01 2 6 -0.03 -0.00 -0.03 -0.02 -0.00 -0.02 -0.00 0.00 0.00 3 6 -0.00 -0.01 -0.00 -0.02 -0.05 0.02 0.00 0.00 -0.00 4 6 0.03 -0.02 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 5 6 0.01 -0.02 0.01 -0.01 0.01 -0.00 -0.01 -0.02 -0.00 6 6 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 0.00 -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 0.00 10 6 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 11 6 -0.00 -0.01 0.02 0.00 0.01 -0.01 0.01 0.02 -0.03 12 1 0.00 -0.04 -0.14 -0.00 0.03 0.08 -0.06 0.09 0.32 13 1 0.05 0.13 -0.06 -0.04 -0.08 0.04 -0.09 -0.30 0.15 14 6 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 15 1 -0.05 0.11 0.12 0.02 -0.04 -0.04 0.03 -0.08 -0.09 16 1 -0.12 0.09 -0.08 0.05 -0.03 0.03 0.09 -0.07 0.07 17 6 0.02 0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 18 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 19 1 -0.04 -0.12 0.06 0.01 0.04 -0.02 0.02 0.07 -0.03 20 1 -0.02 0.04 0.13 0.00 -0.01 -0.04 0.01 -0.02 -0.08 21 1 -0.17 -0.04 0.03 0.07 0.02 -0.01 0.14 0.04 -0.03 22 1 -0.04 -0.10 -0.14 0.01 0.04 0.05 0.03 0.09 0.11 23 1 0.01 0.02 -0.01 -0.01 -0.00 -0.00 -0.04 -0.02 0.01 24 1 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.02 -0.02 25 1 -0.01 -0.02 0.01 -0.01 0.00 -0.00 0.01 0.01 -0.00 26 1 -0.00 0.01 0.03 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 27 1 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 -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 0.01 -0.03 0.02 0.01 -0.02 -0.04 0.00 30 1 -0.01 0.29 0.08 -0.02 -0.32 -0.18 -0.11 0.48 -0.17 31 1 -0.31 0.11 0.01 0.39 -0.11 -0.06 -0.09 -0.11 0.23 32 1 0.05 -0.10 -0.21 -0.01 0.11 0.17 0.45 0.23 -0.11 33 1 -0.25 0.20 -0.08 -0.06 0.07 -0.02 -0.01 -0.00 -0.00 34 1 -0.12 0.08 0.29 -0.06 -0.01 0.08 0.00 0.01 0.01 35 1 0.01 0.05 0.00 0.09 0.42 0.09 -0.03 -0.04 -0.02 36 1 0.02 0.00 -0.04 0.14 0.13 -0.37 -0.01 -0.02 0.04 37 1 0.36 0.06 0.06 0.26 0.07 0.05 0.01 -0.02 0.00 38 1 0.01 0.03 0.37 0.00 0.02 0.27 -0.00 0.01 0.01 39 1 0.11 -0.08 0.04 0.13 -0.14 0.05 0.14 -0.10 0.05 40 1 0.10 0.01 -0.11 0.12 -0.00 -0.16 0.11 -0.00 -0.14 91 92 93 A A A Frequencies -- 3001.5820 3016.7712 3022.6563 Red. masses -- 1.0819 1.0706 1.0683 Frc consts -- 5.7429 5.7406 5.7506 IR Inten -- 4.6588 2.2495 11.6437 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 0.01 0.01 -0.02 -0.07 0.00 -0.00 -0.00 9 6 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 0.02 10 6 0.01 -0.04 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.01 -0.02 0.01 -0.00 -0.01 0.00 -0.01 -0.02 0.00 13 1 0.01 -0.05 -0.08 -0.00 0.01 0.01 -0.00 0.02 0.04 14 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.01 0.02 16 1 0.00 -0.02 -0.03 0.00 -0.00 -0.01 0.01 -0.04 -0.06 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 18 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.07 19 1 0.00 -0.03 -0.05 0.01 -0.05 -0.09 -0.07 0.44 0.75 20 1 0.00 0.03 -0.00 0.01 0.06 -0.01 -0.06 -0.30 0.04 21 1 -0.00 0.02 0.02 -0.00 0.02 0.03 0.00 -0.10 -0.15 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 23 1 -0.12 0.51 0.81 -0.00 0.01 0.02 -0.00 0.01 0.01 24 1 0.02 -0.10 -0.14 0.02 -0.12 -0.17 0.03 -0.17 -0.24 25 1 0.01 -0.04 -0.05 -0.12 0.50 0.79 -0.00 0.03 0.05 26 1 0.00 0.02 -0.00 -0.04 -0.21 0.03 0.00 0.00 -0.00 27 1 0.00 -0.00 0.00 -0.01 0.01 -0.02 -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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 1 0.03 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.00 34 1 0.02 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 0.00 0.01 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 94 95 96 A A A Frequencies -- 3033.8326 3041.2384 3042.0771 Red. masses -- 1.0713 1.0719 1.0668 Frc consts -- 5.8097 5.8411 5.8169 IR Inten -- 10.5316 5.9804 13.4439 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 0.00 -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 0.01 9 6 0.00 -0.00 -0.01 0.00 -0.03 -0.04 -0.00 0.02 0.03 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 11 6 -0.00 0.01 0.01 -0.00 -0.01 0.00 0.01 0.01 -0.04 12 1 -0.01 -0.05 0.01 0.02 0.09 -0.02 -0.07 -0.35 0.06 13 1 0.01 -0.05 -0.09 0.00 0.00 0.01 -0.04 0.28 0.46 14 6 0.02 -0.04 -0.04 -0.02 0.03 0.02 -0.01 0.01 0.01 15 1 -0.11 0.06 -0.14 0.15 -0.08 0.18 0.04 -0.01 0.04 16 1 -0.08 0.42 0.60 0.05 -0.27 -0.39 0.02 -0.12 -0.17 17 6 0.01 0.03 0.04 0.02 0.02 0.03 0.01 0.02 0.02 18 6 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 19 1 -0.00 -0.00 0.00 -0.01 0.02 0.04 0.02 -0.10 -0.17 20 1 0.02 0.07 -0.01 0.00 -0.01 0.00 0.05 0.25 -0.05 21 1 0.01 -0.33 -0.50 0.01 -0.28 -0.42 0.01 -0.20 -0.31 22 1 -0.12 -0.00 0.06 -0.21 -0.00 0.10 -0.18 -0.00 0.08 23 1 -0.01 0.03 0.05 -0.01 0.06 0.08 0.01 -0.03 -0.05 24 1 -0.01 0.06 0.08 -0.05 0.34 0.48 0.04 -0.27 -0.38 25 1 -0.01 0.02 0.04 -0.01 0.07 0.12 0.01 -0.07 -0.10 26 1 -0.00 -0.02 0.00 -0.02 -0.07 0.01 0.01 0.05 -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 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 31 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 32 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 33 1 0.01 0.00 -0.02 0.02 0.00 -0.06 -0.01 -0.00 0.04 34 1 0.00 -0.00 0.00 0.02 -0.02 0.01 -0.02 0.02 -0.02 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.00 0.01 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 -- 3046.8066 3054.0920 3058.9185 Red. masses -- 1.0658 1.0657 1.0682 Frc consts -- 5.8294 5.8566 5.8890 IR Inten -- 37.9330 15.7314 12.0206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.07 3 6 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.01 0.02 4 6 0.00 -0.00 -0.01 0.04 -0.02 -0.05 -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 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 -0.00 0.02 0.03 0.00 -0.00 -0.01 0.00 -0.00 -0.00 10 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 11 6 -0.01 -0.02 0.05 0.00 0.01 -0.00 0.00 -0.00 -0.00 12 1 0.11 0.52 -0.10 -0.02 -0.07 0.01 0.00 -0.00 -0.00 13 1 0.04 -0.27 -0.44 0.00 -0.00 -0.01 -0.00 0.00 0.01 14 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 0.12 -0.06 0.13 -0.00 0.00 -0.01 -0.00 0.00 -0.00 16 1 0.01 -0.08 -0.12 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.01 -0.05 -0.08 -0.00 0.01 0.01 -0.00 0.00 0.00 20 1 0.05 0.22 -0.04 -0.01 -0.04 0.01 -0.00 -0.00 0.00 21 1 0.00 -0.13 -0.20 0.00 0.00 0.00 -0.00 0.00 0.00 22 1 -0.13 -0.01 0.06 0.01 0.00 -0.00 0.00 0.00 -0.00 23 1 0.02 -0.07 -0.11 -0.02 0.06 0.10 -0.00 0.00 0.00 24 1 0.04 -0.26 -0.36 -0.01 0.05 0.07 -0.00 0.00 0.00 25 1 0.01 -0.05 -0.08 -0.00 0.01 0.02 -0.00 0.00 0.00 26 1 0.01 0.05 -0.01 -0.00 -0.02 0.00 -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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 1 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.00 0.01 31 1 0.01 0.04 0.02 0.00 0.01 0.00 0.01 0.01 0.01 32 1 0.02 -0.03 0.02 0.00 -0.01 0.00 0.01 -0.01 0.00 33 1 -0.03 -0.00 0.11 -0.22 -0.01 0.84 -0.00 0.00 0.00 34 1 -0.01 0.01 -0.01 -0.24 0.27 -0.21 0.02 -0.02 0.02 35 1 0.00 0.00 -0.02 0.05 0.02 -0.18 0.10 0.03 -0.32 36 1 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.06 0.03 37 1 0.00 -0.00 0.00 0.01 -0.00 -0.05 -0.19 -0.02 0.85 38 1 -0.00 -0.00 0.00 -0.03 -0.01 0.01 0.32 0.06 -0.05 39 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.01 -0.10 40 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 100 101 102 A A A Frequencies -- 3065.6696 3079.4625 3081.2709 Red. masses -- 1.0606 1.0978 1.0569 Frc consts -- 5.8730 6.1338 5.9120 IR Inten -- 12.5745 26.6972 3.3164 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 0.04 -0.03 -0.03 2 6 -0.01 -0.00 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 3 6 0.02 0.05 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 0.01 -0.01 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 0.01 -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 0.00 -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 0.01 0.00 -0.00 -0.00 0.00 12 1 -0.00 -0.02 0.00 -0.01 -0.05 0.01 0.01 0.02 -0.00 13 1 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 15 1 0.00 -0.00 0.00 -0.05 0.03 -0.05 0.00 -0.00 0.00 16 1 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.01 -0.09 -0.01 -0.00 -0.00 -0.00 19 1 -0.00 -0.00 -0.00 -0.04 0.18 0.33 -0.00 0.00 0.00 20 1 -0.00 -0.01 0.00 0.18 0.84 -0.17 0.00 0.01 -0.00 21 1 0.00 -0.00 -0.00 -0.00 0.08 0.12 -0.00 0.00 0.00 22 1 -0.00 -0.00 0.00 0.11 0.01 -0.05 0.00 0.00 -0.00 23 1 -0.00 0.01 0.01 -0.00 0.01 0.02 -0.00 0.00 0.00 24 1 -0.00 0.00 0.00 -0.02 0.10 0.14 -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 -0.02 -0.10 0.02 0.00 0.01 -0.00 27 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 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 -0.01 0.00 0.02 30 1 0.06 0.01 -0.01 0.01 0.00 -0.00 0.21 0.03 -0.05 31 1 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 -0.07 -0.17 -0.08 32 1 -0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.09 0.12 -0.06 33 1 -0.02 -0.00 0.07 -0.00 -0.00 0.00 -0.00 0.00 0.01 34 1 -0.09 0.11 -0.08 -0.01 0.01 -0.01 -0.00 0.00 -0.00 35 1 -0.19 -0.06 0.65 0.00 0.00 -0.00 0.01 0.00 -0.02 36 1 -0.07 -0.55 -0.29 -0.00 -0.00 -0.00 0.00 0.02 0.01 37 1 -0.05 -0.01 0.23 0.00 0.00 -0.00 -0.01 0.00 0.03 38 1 0.19 0.04 -0.03 -0.00 -0.00 0.00 0.14 0.03 -0.01 39 1 0.01 0.00 -0.04 0.00 0.00 -0.01 -0.22 -0.04 0.70 40 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.29 0.40 -0.28 103 104 105 A A A Frequencies -- 3086.6809 3089.8987 3097.6074 Red. masses -- 1.0964 1.0438 1.0942 Frc consts -- 6.1545 5.8718 6.1859 IR Inten -- 23.1969 5.6868 32.4683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 -0.01 -0.01 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 0.00 0.00 0.00 0.00 4 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 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 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.01 -0.08 -0.03 -0.00 -0.02 -0.01 0.00 -0.01 -0.01 12 1 0.15 0.68 -0.15 0.03 0.15 -0.03 0.01 0.05 -0.01 13 1 -0.04 0.27 0.48 -0.01 0.09 0.16 -0.01 0.08 0.15 14 6 0.01 -0.01 0.01 0.01 -0.00 0.01 -0.04 0.01 -0.06 15 1 -0.17 0.09 -0.18 -0.09 0.05 -0.10 0.47 -0.26 0.52 16 1 -0.01 0.03 0.05 0.00 -0.01 -0.01 -0.03 0.13 0.18 17 6 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.04 0.00 0.02 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.02 -0.03 20 1 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.03 -0.01 21 1 -0.00 -0.02 -0.03 -0.00 -0.01 -0.01 -0.01 -0.05 -0.08 22 1 0.10 0.00 -0.04 0.03 0.00 -0.01 0.53 0.03 -0.22 23 1 -0.01 0.05 0.08 -0.00 0.01 0.02 -0.00 0.01 0.02 24 1 -0.00 0.02 0.02 -0.00 0.01 0.02 -0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 26 1 -0.00 -0.02 0.00 -0.00 -0.01 0.00 -0.01 -0.04 0.01 27 1 -0.00 0.00 -0.00 0.01 -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 0.01 0.01 0.00 -0.01 -0.04 0.00 -0.00 -0.00 30 1 0.12 0.02 -0.03 -0.46 -0.06 0.10 -0.03 -0.00 0.01 31 1 -0.07 -0.18 -0.08 0.20 0.52 0.24 0.01 0.03 0.01 32 1 -0.06 0.09 -0.05 0.24 -0.35 0.17 0.01 -0.02 0.01 33 1 -0.02 0.00 0.07 0.00 -0.00 -0.02 -0.00 0.00 0.01 34 1 0.03 -0.03 0.02 -0.00 0.00 -0.00 0.01 -0.01 0.00 35 1 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 36 1 -0.00 -0.02 -0.01 -0.01 -0.10 -0.05 -0.00 -0.02 -0.01 37 1 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 38 1 -0.01 -0.00 0.00 0.05 0.01 -0.00 0.00 0.00 -0.00 39 1 0.02 0.00 -0.07 -0.06 -0.01 0.21 -0.00 -0.00 0.01 40 1 0.04 -0.05 0.04 -0.11 0.15 -0.11 -0.01 0.01 -0.00 106 107 108 A A A Frequencies -- 3100.2936 3101.0029 3103.3992 Red. masses -- 1.1000 1.0937 1.0989 Frc consts -- 6.2294 6.1968 6.2355 IR Inten -- 28.6271 8.6950 7.2498 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 -0.02 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.06 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 0.02 5 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.03 0.00 -0.01 -0.08 0.00 0.00 0.00 -0.00 9 6 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 10 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.02 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 12 1 -0.02 -0.09 0.02 0.01 0.05 -0.01 0.01 0.06 -0.01 13 1 0.02 -0.08 -0.15 -0.01 0.04 0.08 -0.00 0.03 0.05 14 6 0.02 0.00 0.04 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 15 1 -0.26 0.14 -0.28 0.12 -0.06 0.13 0.02 -0.01 0.02 16 1 0.03 -0.16 -0.21 -0.01 0.07 0.09 -0.00 0.02 0.02 17 6 -0.05 0.01 0.04 0.02 -0.00 -0.02 0.00 -0.00 -0.00 18 6 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 19 1 0.01 -0.04 -0.08 -0.01 0.03 0.06 -0.00 0.00 0.01 20 1 -0.00 -0.01 0.00 0.02 0.08 -0.02 0.00 0.00 -0.00 21 1 -0.01 -0.18 -0.26 0.00 0.07 0.11 0.00 0.01 0.02 22 1 0.63 0.04 -0.26 -0.22 -0.01 0.09 -0.03 -0.00 0.01 23 1 0.00 -0.01 -0.02 -0.00 0.01 0.02 -0.00 0.00 0.01 24 1 0.00 -0.00 -0.00 -0.01 0.05 0.07 -0.00 0.00 0.00 25 1 -0.01 0.04 0.07 -0.03 0.10 0.18 0.00 -0.00 -0.00 26 1 0.07 0.35 -0.08 0.16 0.85 -0.21 -0.00 -0.01 0.00 27 1 0.01 -0.00 0.01 0.02 -0.01 0.02 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 0.02 0.00 -0.01 -0.02 -0.00 0.00 -0.01 -0.00 0.00 31 1 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.02 0.05 0.02 32 1 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.03 -0.04 0.02 33 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.02 -0.00 -0.06 34 1 -0.02 0.02 -0.02 -0.00 0.00 -0.00 -0.26 0.29 -0.21 35 1 -0.01 -0.00 0.03 0.00 0.00 -0.01 -0.13 -0.05 0.45 36 1 0.01 0.05 0.02 -0.00 -0.02 -0.01 0.09 0.64 0.30 37 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.06 38 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.21 0.04 -0.02 39 1 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.03 40 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 109 110 111 A A A Frequencies -- 3112.5550 3120.4856 3131.2118 Red. masses -- 1.1012 1.1003 1.1063 Frc consts -- 6.2857 6.3127 6.3906 IR Inten -- 12.9622 10.7875 7.0512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.01 0.02 -0.02 -0.02 0.04 -0.08 2 6 0.02 0.00 -0.00 -0.07 -0.01 0.04 0.02 0.00 -0.02 3 6 -0.00 0.01 0.03 -0.00 0.01 0.02 0.00 -0.00 -0.01 4 6 0.03 -0.04 0.06 0.00 -0.01 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 -0.00 -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 -0.00 -0.00 12 1 0.01 0.06 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 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 0.00 -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 -0.01 -0.02 0.00 -0.00 -0.01 -0.00 0.00 0.00 24 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.03 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 -0.01 -0.00 -0.00 30 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.06 0.01 -0.01 31 1 -0.02 -0.05 -0.02 -0.01 -0.02 -0.01 0.03 0.08 0.04 32 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 33 1 0.12 -0.01 -0.41 0.03 -0.00 -0.09 -0.01 0.00 0.02 34 1 -0.46 0.50 -0.36 -0.07 0.07 -0.05 0.01 -0.01 0.01 35 1 0.09 0.03 -0.28 0.07 0.03 -0.23 -0.02 -0.01 0.06 36 1 -0.03 -0.21 -0.10 -0.02 -0.11 -0.05 0.00 0.03 0.01 37 1 -0.01 0.00 0.03 0.07 0.01 -0.35 -0.04 -0.00 0.19 38 1 -0.26 -0.05 0.02 0.80 0.16 -0.08 -0.21 -0.04 0.02 39 1 -0.00 -0.00 0.01 -0.03 -0.00 0.07 -0.19 -0.02 0.58 40 1 -0.01 0.01 -0.01 0.16 -0.22 0.14 0.38 -0.51 0.34 112 113 114 A A A Frequencies -- 3161.9368 3164.9421 3173.6204 Red. masses -- 1.1021 1.0892 1.1028 Frc consts -- 6.4919 6.4283 6.5442 IR Inten -- 14.8204 0.6826 5.9315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -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 -0.06 0.03 -0.06 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 0.02 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 13 1 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -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 0.00 -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 -0.00 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 0.01 0.02 0.00 -0.00 -0.00 26 1 0.00 -0.00 0.00 -0.01 -0.04 0.01 0.00 0.00 -0.00 27 1 -0.00 0.00 -0.00 0.68 -0.34 0.64 -0.02 0.01 -0.02 28 35 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.07 -0.06 -0.00 0.00 -0.00 0.00 0.06 -0.07 0.01 30 1 0.70 0.08 -0.16 -0.01 -0.00 0.00 -0.39 -0.06 0.09 31 1 0.20 0.56 0.27 0.00 0.01 0.00 0.11 0.26 0.13 32 1 -0.08 0.08 -0.05 -0.02 0.02 -0.01 -0.44 0.65 -0.33 33 1 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 35 1 0.02 0.00 -0.05 -0.00 -0.00 0.00 -0.01 -0.00 0.02 36 1 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 38 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 39 1 0.03 0.00 -0.10 -0.00 -0.00 0.02 -0.01 -0.00 0.03 40 1 -0.02 0.03 -0.02 0.02 -0.03 0.02 0.01 -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 -- 3390.219746 4879.573566 6828.476553 X 0.994537 0.103914 0.009914 Y -0.103433 0.993808 -0.040584 Z -0.014070 0.039337 0.999127 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02555 0.01775 0.01268 Rotational constants (GHZ): 0.53234 0.36986 0.26430 Zero-point vibrational energy 959726.9 (Joules/Mol) 229.38023 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.88 119.53 144.17 183.44 201.25 (Kelvin) 244.25 308.25 364.32 377.12 378.35 403.44 461.93 475.22 494.26 533.78 577.18 604.52 629.21 643.19 662.24 700.00 730.19 770.86 835.87 931.18 969.65 1011.63 1124.92 1159.47 1182.54 1218.12 1245.37 1253.69 1278.32 1299.03 1322.51 1351.87 1382.71 1386.21 1410.37 1428.36 1446.65 1469.98 1518.98 1531.31 1536.87 1549.26 1567.21 1571.24 1589.98 1599.50 1622.30 1665.49 1682.69 1687.97 1720.04 1756.64 1765.98 1793.61 1828.67 1858.85 1875.13 1884.92 1911.21 1916.60 1927.75 1951.36 1969.16 1976.39 1993.43 2004.26 2007.00 2017.28 2024.54 2026.03 2031.00 2061.01 2063.85 2076.83 2141.12 2168.36 2174.00 2179.68 2181.46 2184.69 2189.40 2201.34 2203.36 2205.91 2215.33 4318.61 4340.46 4348.93 4365.01 4375.66 4376.87 4383.68 4394.16 4401.10 4410.81 4430.66 4433.26 4441.05 4445.68 4456.77 4460.63 4461.65 4465.10 4478.27 4489.68 4505.12 4549.32 4553.65 4566.13 Zero-point correction= 0.365541 (Hartree/Particle) Thermal correction to Energy= 0.380565 Thermal correction to Enthalpy= 0.381510 Thermal correction to Gibbs Free Energy= 0.324173 Sum of electronic and zero-point Energies= -3157.144987 Sum of electronic and thermal Energies= -3157.129962 Sum of electronic and thermal Enthalpies= -3157.129018 Sum of electronic and thermal Free Energies= -3157.186354 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 238.808 62.193 120.675 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.820 Rotational 0.889 2.981 33.090 Vibrational 237.031 56.231 44.765 Vibration 1 0.596 1.975 4.586 Vibration 2 0.600 1.961 3.817 Vibration 3 0.604 1.949 3.450 Vibration 4 0.611 1.926 2.983 Vibration 5 0.615 1.913 2.806 Vibration 6 0.625 1.880 2.438 Vibration 7 0.644 1.819 2.007 Vibration 8 0.664 1.757 1.708 Vibration 9 0.669 1.742 1.648 Vibration 10 0.670 1.741 1.642 Vibration 11 0.680 1.710 1.531 Vibration 12 0.707 1.633 1.305 Vibration 13 0.713 1.615 1.259 Vibration 14 0.722 1.588 1.196 Vibration 15 0.743 1.532 1.076 Vibration 16 0.767 1.468 0.958 Vibration 17 0.783 1.426 0.891 Vibration 18 0.798 1.389 0.835 Vibration 19 0.806 1.367 0.805 Vibration 20 0.818 1.338 0.765 Vibration 21 0.843 1.280 0.693 Vibration 22 0.863 1.233 0.640 Vibration 23 0.891 1.171 0.574 Vibration 24 0.938 1.072 0.484 Q Log10(Q) Ln(Q) Total Bot 0.777842-149 -149.109109 -343.336411 Total V=0 0.106606D+20 19.027780 43.813082 Vib (Bot) 0.109195-163 -163.961799 -377.535994 Vib (Bot) 1 0.367525D+01 0.565286 1.301620 Vib (Bot) 2 0.247767D+01 0.394043 0.907318 Vib (Bot) 3 0.204796D+01 0.311322 0.716846 Vib (Bot) 4 0.159995D+01 0.204106 0.469971 Vib (Bot) 5 0.145372D+01 0.162482 0.374128 Vib (Bot) 6 0.118719D+01 0.074519 0.171587 Vib (Bot) 7 0.925473D+00 -0.033636 -0.077450 Vib (Bot) 8 0.769591D+00 -0.113740 -0.261896 Vib (Bot) 9 0.740250D+00 -0.130622 -0.300768 Vib (Bot) 10 0.737540D+00 -0.132215 -0.304435 Vib (Bot) 11 0.685519D+00 -0.163981 -0.377580 Vib (Bot) 12 0.585136D+00 -0.232743 -0.535912 Vib (Bot) 13 0.565597D+00 -0.247493 -0.569874 Vib (Bot) 14 0.539316D+00 -0.268157 -0.617453 Vib (Bot) 15 0.490393D+00 -0.309456 -0.712549 Vib (Bot) 16 0.443925D+00 -0.352691 -0.812100 Vib (Bot) 17 0.417856D+00 -0.378974 -0.872619 Vib (Bot) 18 0.396136D+00 -0.402156 -0.925998 Vib (Bot) 19 0.384525D+00 -0.415075 -0.955746 Vib (Bot) 20 0.369447D+00 -0.432448 -0.995748 Vib (Bot) 21 0.341826D+00 -0.466195 -1.073453 Vib (Bot) 22 0.321677D+00 -0.492581 -1.134209 Vib (Bot) 23 0.296893D+00 -0.527401 -1.214385 Vib (Bot) 24 0.262041D+00 -0.581631 -1.339255 Vib (V=0) 0.149654D+05 4.175090 9.613499 Vib (V=0) 1 0.420910D+01 0.624189 1.437249 Vib (V=0) 2 0.302761D+01 0.481101 1.107775 Vib (V=0) 3 0.260812D+01 0.416327 0.958628 Vib (V=0) 4 0.217626D+01 0.337710 0.777606 Vib (V=0) 5 0.203731D+01 0.309056 0.711629 Vib (V=0) 6 0.178818D+01 0.252412 0.581200 Vib (V=0) 7 0.155190D+01 0.190865 0.439482 Vib (V=0) 8 0.141775D+01 0.151601 0.349073 Vib (V=0) 9 0.139329D+01 0.144042 0.331669 Vib (V=0) 10 0.139105D+01 0.143342 0.330057 Vib (V=0) 11 0.134849D+01 0.129848 0.298986 Vib (V=0) 12 0.126966D+01 0.103689 0.238753 Vib (V=0) 13 0.125492D+01 0.098615 0.227069 Vib (V=0) 14 0.123543D+01 0.091819 0.211422 Vib (V=0) 15 0.120035D+01 0.079307 0.182610 Vib (V=0) 16 0.116863D+01 0.067678 0.155834 Vib (V=0) 17 0.115162D+01 0.061308 0.141166 Vib (V=0) 18 0.113791D+01 0.056106 0.129189 Vib (V=0) 19 0.113076D+01 0.053371 0.122891 Vib (V=0) 20 0.112168D+01 0.049871 0.114831 Vib (V=0) 21 0.110568D+01 0.043628 0.100458 Vib (V=0) 22 0.109454D+01 0.039231 0.090333 Vib (V=0) 23 0.108150D+01 0.034028 0.078351 Vib (V=0) 24 0.106450D+01 0.027148 0.062509 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187231D+09 8.272378 19.047854 Rotational 0.380463D+07 6.580312 15.151729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001891 -0.000031535 -0.000025787 2 6 0.000001390 0.000007033 0.000004207 3 6 0.000001398 -0.000005548 0.000017526 4 6 0.000008946 0.000002039 -0.000066696 5 6 0.000008421 0.000017068 0.000072640 6 6 -0.000003878 0.000013681 -0.000001844 7 6 -0.000001733 0.000027839 0.000010981 8 6 -0.000009437 -0.000015751 -0.000014185 9 6 -0.000002879 0.000000568 -0.000000702 10 6 -0.000004018 -0.000004913 0.000005421 11 6 0.000008647 0.000001241 -0.000005167 12 1 -0.000001982 -0.000002955 0.000002110 13 1 -0.000001568 -0.000002441 0.000001733 14 6 -0.000001357 -0.000002405 -0.000002341 15 1 -0.000001097 -0.000003387 0.000000638 16 1 0.000001268 -0.000001880 -0.000001071 17 6 0.000002828 0.000003893 0.000002438 18 6 0.000004495 0.000013701 -0.000003146 19 1 0.000000941 -0.000004617 -0.000000966 20 1 -0.000000437 -0.000002396 0.000001758 21 1 -0.000003172 0.000000099 0.000002197 22 1 0.000001949 -0.000001630 0.000001918 23 1 0.000003749 -0.000003841 0.000002915 24 1 -0.000001041 0.000002789 0.000001326 25 1 0.000000671 -0.000001981 0.000005715 26 1 0.000004902 0.000010472 0.000004624 27 1 0.000004229 -0.000009120 -0.000002106 28 35 -0.000006778 -0.000017034 -0.000018458 29 6 -0.000011270 -0.000000792 -0.000012461 30 1 -0.000001110 0.000001324 0.000004125 31 1 0.000002246 -0.000000662 0.000000153 32 1 0.000000974 -0.000000832 -0.000000184 33 1 0.000001828 0.000000681 0.000005392 34 1 0.000001595 0.000000900 0.000006339 35 1 -0.000004145 0.000000146 -0.000002928 36 1 0.000001261 0.000000635 -0.000004624 37 1 0.000000597 0.000000131 0.000001156 38 1 -0.000004713 0.000002619 -0.000001013 39 1 -0.000005240 0.000003259 0.000006489 40 1 0.000001629 0.000003603 0.000001878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072640 RMS 0.000011555 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048706 RMS 0.000004601 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 --- 0.00231 0.00305 0.00387 0.00457 0.00491 Eigenvalues --- 0.00554 0.00574 0.00739 0.00857 0.01375 Eigenvalues --- 0.01462 0.01676 0.02016 0.02286 0.02761 Eigenvalues --- 0.03078 0.03221 0.03535 0.03714 0.03734 Eigenvalues --- 0.03895 0.03936 0.04003 0.04037 0.04045 Eigenvalues --- 0.04060 0.04108 0.04210 0.04320 0.04516 Eigenvalues --- 0.04588 0.04626 0.04865 0.04918 0.05027 Eigenvalues --- 0.05167 0.05258 0.05504 0.05686 0.05806 Eigenvalues --- 0.06029 0.06331 0.06657 0.06742 0.07002 Eigenvalues --- 0.07139 0.07220 0.07288 0.07484 0.07588 Eigenvalues --- 0.07711 0.07938 0.08194 0.08728 0.08901 Eigenvalues --- 0.09298 0.10145 0.10214 0.10447 0.10748 Eigenvalues --- 0.11654 0.12215 0.12593 0.14292 0.14704 Eigenvalues --- 0.15395 0.15686 0.16587 0.16749 0.17506 Eigenvalues --- 0.18329 0.19708 0.20664 0.20709 0.21412 Eigenvalues --- 0.21887 0.22756 0.24585 0.24777 0.26108 Eigenvalues --- 0.26590 0.26742 0.27067 0.27650 0.28207 Eigenvalues --- 0.28357 0.28987 0.29591 0.30633 0.32116 Eigenvalues --- 0.32255 0.32575 0.32724 0.32860 0.32916 Eigenvalues --- 0.33053 0.33164 0.33251 0.33331 0.33545 Eigenvalues --- 0.33677 0.33817 0.33977 0.34001 0.34137 Eigenvalues --- 0.34174 0.34271 0.34298 0.34474 0.34598 Eigenvalues --- 0.34689 0.35147 0.35397 0.35698 Angle between quadratic step and forces= 69.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032014 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94006 0.00001 0.00000 0.00008 0.00008 2.94014 R2 2.83959 0.00001 0.00000 -0.00000 -0.00000 2.83959 R3 2.06804 -0.00001 0.00000 -0.00003 -0.00003 2.06801 R4 2.06686 -0.00000 0.00000 -0.00002 -0.00002 2.06684 R5 2.88557 0.00000 0.00000 0.00001 0.00001 2.88558 R6 2.07371 -0.00000 0.00000 0.00000 0.00000 2.07371 R7 2.06814 -0.00000 0.00000 0.00000 0.00000 2.06815 R8 2.88459 0.00001 0.00000 0.00006 0.00006 2.88465 R9 2.07193 -0.00000 0.00000 -0.00001 -0.00001 2.07192 R10 2.07139 -0.00000 0.00000 -0.00002 -0.00002 2.07137 R11 3.01594 -0.00005 0.00000 -0.00031 -0.00031 3.01563 R12 2.07322 0.00000 0.00000 0.00001 0.00001 2.07322 R13 2.06935 0.00000 0.00000 0.00002 0.00002 2.06938 R14 2.84828 0.00002 0.00000 0.00010 0.00010 2.84838 R15 2.99357 -0.00001 0.00000 -0.00001 -0.00001 2.99356 R16 2.94060 -0.00000 0.00000 0.00002 0.00002 2.94062 R17 2.78888 0.00000 0.00000 -0.00001 -0.00001 2.78887 R18 4.45418 0.00001 0.00000 0.00023 0.00023 4.45441 R19 2.83912 -0.00000 0.00000 -0.00006 -0.00006 2.83906 R20 2.05985 -0.00000 0.00000 -0.00001 -0.00001 2.05984 R21 3.88266 0.00001 0.00000 0.00018 0.00018 3.88284 R22 2.89580 0.00000 0.00000 0.00001 0.00001 2.89581 R23 2.08322 0.00000 0.00000 0.00002 0.00002 2.08323 R24 2.07038 -0.00000 0.00000 -0.00001 -0.00001 2.07036 R25 2.92097 0.00001 0.00000 0.00002 0.00002 2.92099 R26 2.91269 0.00001 0.00000 0.00003 0.00003 2.91272 R27 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 R28 2.91887 -0.00000 0.00000 0.00001 0.00001 2.91888 R29 2.08011 -0.00000 0.00000 -0.00001 -0.00001 2.08010 R30 2.07256 0.00000 0.00000 0.00001 0.00001 2.07257 R31 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 R32 2.90358 -0.00000 0.00000 -0.00001 -0.00001 2.90357 R33 2.07036 -0.00000 0.00000 -0.00000 -0.00000 2.07036 R34 2.07733 -0.00000 0.00000 -0.00000 -0.00000 2.07733 R35 2.89715 -0.00000 0.00000 -0.00000 -0.00000 2.89714 R36 2.89706 0.00000 0.00000 0.00000 0.00000 2.89706 R37 2.07712 -0.00000 0.00000 -0.00001 -0.00001 2.07711 R38 2.07018 -0.00000 0.00000 -0.00000 -0.00000 2.07017 R39 2.07924 -0.00000 0.00000 -0.00001 -0.00001 2.07923 R40 2.07343 -0.00000 0.00000 -0.00001 -0.00001 2.07343 R41 2.06324 -0.00000 0.00000 -0.00000 -0.00000 2.06323 R42 2.06549 0.00000 0.00000 -0.00001 -0.00001 2.06548 R43 2.06190 0.00000 0.00000 0.00000 0.00000 2.06191 A1 1.92691 -0.00001 0.00000 -0.00024 -0.00024 1.92666 A2 1.87620 0.00000 0.00000 -0.00000 -0.00000 1.87620 A3 1.94222 0.00000 0.00000 -0.00000 -0.00000 1.94222 A4 1.91348 0.00001 0.00000 0.00016 0.00016 1.91364 A5 1.92827 0.00000 0.00000 0.00002 0.00002 1.92829 A6 1.87518 -0.00000 0.00000 0.00008 0.00008 1.87527 A7 1.91331 0.00000 0.00000 -0.00004 -0.00004 1.91327 A8 1.91930 0.00000 0.00000 0.00001 0.00001 1.91932 A9 1.87628 -0.00000 0.00000 -0.00000 -0.00000 1.87628 A10 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A11 1.96020 0.00000 0.00000 0.00005 0.00005 1.96026 A12 1.86688 -0.00000 0.00000 -0.00003 -0.00003 1.86686 A13 1.91366 -0.00000 0.00000 -0.00003 -0.00003 1.91364 A14 1.92758 -0.00000 0.00000 -0.00004 -0.00004 1.92754 A15 1.92040 0.00000 0.00000 0.00003 0.00003 1.92044 A16 1.94527 0.00000 0.00000 0.00003 0.00003 1.94530 A17 1.89764 -0.00000 0.00000 -0.00002 -0.00002 1.89762 A18 1.85838 0.00000 0.00000 0.00003 0.00003 1.85842 A19 2.02570 0.00001 0.00000 0.00008 0.00008 2.02579 A20 1.89464 -0.00000 0.00000 -0.00008 -0.00008 1.89456 A21 1.95089 -0.00000 0.00000 -0.00007 -0.00007 1.95082 A22 1.88599 0.00000 0.00000 0.00005 0.00005 1.88605 A23 1.83985 0.00000 0.00000 0.00008 0.00008 1.83993 A24 1.85885 -0.00000 0.00000 -0.00008 -0.00008 1.85877 A25 1.82205 0.00001 0.00000 0.00007 0.00007 1.82212 A26 1.85394 -0.00001 0.00000 0.00004 0.00004 1.85398 A27 1.89933 0.00000 0.00000 0.00004 0.00004 1.89937 A28 2.00050 0.00000 0.00000 -0.00000 -0.00000 2.00050 A29 1.90467 -0.00001 0.00000 -0.00014 -0.00014 1.90453 A30 1.97407 0.00000 0.00000 0.00001 0.00001 1.97407 A31 2.08954 -0.00000 0.00000 -0.00004 -0.00004 2.08950 A32 2.06062 0.00000 0.00000 -0.00003 -0.00003 2.06059 A33 1.78166 -0.00001 0.00000 -0.00004 -0.00004 1.78162 A34 2.12094 -0.00000 0.00000 0.00005 0.00005 2.12099 A35 1.99657 0.00001 0.00000 0.00013 0.00013 1.99670 A36 2.10340 -0.00000 0.00000 -0.00005 -0.00005 2.10334 A37 2.01092 -0.00001 0.00000 -0.00005 -0.00005 2.01087 A38 2.03313 0.00001 0.00000 0.00010 0.00010 2.03323 A39 1.93403 0.00001 0.00000 0.00013 0.00013 1.93416 A40 1.82379 -0.00001 0.00000 -0.00018 -0.00018 1.82361 A41 1.97297 0.00000 0.00000 -0.00001 -0.00001 1.97296 A42 1.84959 -0.00000 0.00000 -0.00010 -0.00010 1.84949 A43 1.90653 0.00001 0.00000 0.00016 0.00016 1.90670 A44 1.91996 -0.00000 0.00000 -0.00005 -0.00005 1.91992 A45 1.95550 -0.00000 0.00000 -0.00001 -0.00001 1.95549 A46 1.85249 0.00000 0.00000 -0.00001 -0.00001 1.85248 A47 1.91789 0.00000 0.00000 0.00006 0.00006 1.91794 A48 1.92438 0.00000 0.00000 0.00003 0.00003 1.92441 A49 1.89167 -0.00000 0.00000 -0.00003 -0.00003 1.89164 A50 1.93771 -0.00000 0.00000 -0.00003 -0.00003 1.93768 A51 1.90904 0.00000 0.00000 -0.00001 -0.00001 1.90903 A52 1.88219 -0.00000 0.00000 -0.00001 -0.00001 1.88217 A53 2.01697 0.00000 0.00000 0.00005 0.00005 2.01702 A54 1.97771 -0.00000 0.00000 0.00001 0.00001 1.97773 A55 1.83804 -0.00000 0.00000 -0.00002 -0.00002 1.83802 A56 1.92974 0.00000 0.00000 -0.00004 -0.00004 1.92970 A57 1.83132 0.00000 0.00000 0.00002 0.00002 1.83134 A58 1.85357 0.00000 0.00000 -0.00003 -0.00003 1.85353 A59 1.92674 -0.00000 0.00000 -0.00003 -0.00003 1.92671 A60 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A61 1.94696 -0.00000 0.00000 -0.00003 -0.00003 1.94693 A62 1.86336 -0.00000 0.00000 0.00000 0.00000 1.86337 A63 1.91024 0.00000 0.00000 -0.00001 -0.00001 1.91023 A64 1.89853 0.00000 0.00000 0.00006 0.00006 1.89859 A65 1.90866 -0.00000 0.00000 -0.00002 -0.00002 1.90864 A66 1.91136 -0.00000 0.00000 -0.00003 -0.00003 1.91133 A67 1.94229 0.00000 0.00000 0.00006 0.00006 1.94235 A68 1.85894 0.00000 0.00000 -0.00000 -0.00000 1.85894 A69 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A70 1.91276 -0.00000 0.00000 -0.00001 -0.00001 1.91275 A71 1.93489 0.00000 0.00000 0.00003 0.00003 1.93492 A72 1.91209 0.00000 0.00000 -0.00000 -0.00000 1.91208 A73 1.92818 -0.00000 0.00000 -0.00002 -0.00002 1.92816 A74 1.91181 -0.00000 0.00000 -0.00005 -0.00005 1.91176 A75 1.91618 0.00000 0.00000 0.00002 0.00002 1.91620 A76 1.85916 0.00000 0.00000 0.00001 0.00001 1.85917 A77 1.95799 -0.00000 0.00000 -0.00003 -0.00003 1.95796 A78 1.90103 -0.00000 0.00000 -0.00002 -0.00002 1.90101 A79 1.90576 -0.00000 0.00000 -0.00002 -0.00002 1.90575 A80 1.90722 0.00000 0.00000 0.00005 0.00005 1.90727 A81 1.92974 0.00000 0.00000 0.00001 0.00001 1.92975 A82 1.85927 0.00000 0.00000 0.00002 0.00002 1.85929 A83 1.95750 -0.00000 0.00000 -0.00003 -0.00003 1.95747 A84 1.92927 0.00000 0.00000 0.00006 0.00006 1.92933 A85 1.91718 -0.00000 0.00000 -0.00002 -0.00002 1.91716 A86 1.88461 0.00000 0.00000 0.00005 0.00005 1.88466 A87 1.87791 -0.00000 0.00000 -0.00004 -0.00004 1.87786 A88 1.89555 -0.00000 0.00000 -0.00001 -0.00001 1.89553 D1 -0.95756 -0.00000 0.00000 -0.00040 -0.00040 -0.95797 D2 1.16375 -0.00000 0.00000 -0.00042 -0.00042 1.16333 D3 -3.09294 -0.00001 0.00000 -0.00044 -0.00044 -3.09338 D4 1.12896 -0.00000 0.00000 -0.00036 -0.00036 1.12861 D5 -3.03291 0.00000 0.00000 -0.00037 -0.00037 -3.03328 D6 -1.00641 -0.00000 0.00000 -0.00040 -0.00040 -1.00681 D7 -3.10538 0.00000 0.00000 -0.00026 -0.00026 -3.10564 D8 -0.98407 0.00000 0.00000 -0.00027 -0.00027 -0.98434 D9 1.04243 0.00000 0.00000 -0.00030 -0.00030 1.04213 D10 0.96236 0.00000 0.00000 0.00032 0.00032 0.96268 D11 -2.01536 0.00000 0.00000 0.00042 0.00042 -2.01494 D12 -3.09579 0.00000 0.00000 0.00044 0.00044 -3.09535 D13 -1.10148 0.00000 0.00000 0.00038 0.00038 -1.10111 D14 2.20398 0.00000 0.00000 0.00047 0.00047 2.20446 D15 1.12356 0.00001 0.00000 0.00049 0.00049 1.12405 D16 3.11828 -0.00000 0.00000 0.00017 0.00017 3.11845 D17 0.14056 -0.00000 0.00000 0.00026 0.00026 0.14082 D18 -0.93987 0.00000 0.00000 0.00028 0.00028 -0.93958 D19 0.99866 0.00000 0.00000 0.00016 0.00016 0.99882 D20 -1.15157 0.00000 0.00000 0.00017 0.00017 -1.15140 D21 3.08498 0.00000 0.00000 0.00014 0.00014 3.08511 D22 -1.11821 0.00000 0.00000 0.00016 0.00016 -1.11804 D23 3.01475 -0.00000 0.00000 0.00018 0.00018 3.01493 D24 0.96811 -0.00000 0.00000 0.00014 0.00014 0.96825 D25 3.08322 0.00000 0.00000 0.00017 0.00017 3.08339 D26 0.93299 0.00000 0.00000 0.00018 0.00018 0.93317 D27 -1.11365 -0.00000 0.00000 0.00014 0.00014 -1.11351 D28 -1.01317 0.00000 0.00000 0.00020 0.00020 -1.01297 D29 1.11411 0.00000 0.00000 0.00026 0.00026 1.11437 D30 -3.12389 -0.00000 0.00000 0.00007 0.00007 -3.12381 D31 1.12659 -0.00000 0.00000 0.00014 0.00014 1.12673 D32 -3.02932 0.00000 0.00000 0.00021 0.00021 -3.02911 D33 -0.98412 -0.00000 0.00000 0.00002 0.00002 -0.98410 D34 -3.11339 0.00000 0.00000 0.00019 0.00019 -3.11321 D35 -0.98612 0.00000 0.00000 0.00025 0.00025 -0.98587 D36 1.05908 -0.00000 0.00000 0.00006 0.00006 1.05914 D37 0.88138 -0.00000 0.00000 -0.00024 -0.00024 0.88114 D38 3.00210 -0.00000 0.00000 -0.00019 -0.00019 3.00192 D39 -1.15053 0.00000 0.00000 -0.00013 -0.00013 -1.15066 D40 -1.25047 -0.00000 0.00000 -0.00023 -0.00023 -1.25071 D41 0.87025 -0.00000 0.00000 -0.00018 -0.00018 0.87007 D42 3.00080 0.00000 0.00000 -0.00012 -0.00012 3.00068 D43 3.05054 -0.00000 0.00000 -0.00020 -0.00020 3.05033 D44 -1.11192 -0.00000 0.00000 -0.00015 -0.00015 -1.11208 D45 1.01863 0.00000 0.00000 -0.00009 -0.00009 1.01853 D46 -0.86740 -0.00000 0.00000 -0.00008 -0.00008 -0.86748 D47 2.10450 -0.00000 0.00000 -0.00019 -0.00019 2.10432 D48 -2.98920 0.00000 0.00000 -0.00011 -0.00011 -2.98932 D49 -2.88812 -0.00000 0.00000 -0.00018 -0.00018 -2.88830 D50 0.08378 -0.00000 0.00000 -0.00028 -0.00028 0.08350 D51 1.27326 0.00001 0.00000 -0.00021 -0.00021 1.27305 D52 1.16079 -0.00000 0.00000 -0.00007 -0.00007 1.16073 D53 -2.15049 -0.00000 0.00000 -0.00017 -0.00017 -2.15066 D54 -0.96101 0.00000 0.00000 -0.00010 -0.00010 -0.96111 D55 -2.49152 0.00000 0.00000 0.00032 0.00032 -2.49120 D56 1.53908 -0.00000 0.00000 0.00031 0.00031 1.53940 D57 -0.47954 0.00000 0.00000 0.00036 0.00036 -0.47918 D58 -0.48931 0.00000 0.00000 0.00043 0.00043 -0.48888 D59 -2.74189 0.00000 0.00000 0.00042 0.00042 -2.74147 D60 1.52267 0.00000 0.00000 0.00047 0.00047 1.52314 D61 1.70937 -0.00000 0.00000 0.00024 0.00024 1.70961 D62 -0.54321 -0.00000 0.00000 0.00023 0.00023 -0.54298 D63 -2.56183 -0.00000 0.00000 0.00028 0.00028 -2.56155 D64 1.13285 -0.00000 0.00000 -0.00045 -0.00045 1.13240 D65 -3.04611 0.00000 0.00000 -0.00037 -0.00037 -3.04648 D66 -0.95463 0.00000 0.00000 -0.00036 -0.00036 -0.95499 D67 -0.84539 -0.00000 0.00000 -0.00048 -0.00048 -0.84586 D68 1.25884 -0.00000 0.00000 -0.00039 -0.00039 1.25845 D69 -2.93286 -0.00000 0.00000 -0.00039 -0.00039 -2.93325 D70 -3.09439 -0.00000 0.00000 -0.00037 -0.00037 -3.09476 D71 -0.99016 0.00000 0.00000 -0.00028 -0.00028 -0.99044 D72 1.10132 0.00000 0.00000 -0.00028 -0.00028 1.10105 D73 2.83845 -0.00000 0.00000 -0.00013 -0.00013 2.83832 D74 0.25191 -0.00000 0.00000 -0.00014 -0.00014 0.25177 D75 -0.13617 -0.00000 0.00000 -0.00003 -0.00003 -0.13619 D76 -2.72270 -0.00000 0.00000 -0.00004 -0.00004 -2.72274 D77 0.58036 0.00000 0.00000 0.00020 0.00020 0.58056 D78 -1.52384 0.00000 0.00000 0.00032 0.00032 -1.52351 D79 2.77034 0.00000 0.00000 0.00030 0.00030 2.77065 D80 -3.12301 -0.00000 0.00000 0.00016 0.00016 -3.12285 D81 1.05598 0.00000 0.00000 0.00029 0.00029 1.05626 D82 -0.93303 -0.00000 0.00000 0.00027 0.00027 -0.93276 D83 -1.04171 -0.00000 0.00000 0.00009 0.00009 -1.04162 D84 3.13727 -0.00000 0.00000 0.00022 0.00022 3.13749 D85 1.14827 -0.00000 0.00000 0.00020 0.00020 1.14846 D86 -0.94793 0.00000 0.00000 -0.00007 -0.00007 -0.94801 D87 -3.08936 0.00000 0.00000 -0.00009 -0.00009 -3.08945 D88 1.13734 0.00000 0.00000 -0.00007 -0.00007 1.13727 D89 1.11570 -0.00000 0.00000 -0.00023 -0.00023 1.11547 D90 -1.02573 -0.00000 0.00000 -0.00025 -0.00025 -1.02597 D91 -3.08222 -0.00000 0.00000 -0.00023 -0.00023 -3.08245 D92 -3.11129 -0.00001 0.00000 -0.00028 -0.00028 -3.11156 D93 1.03048 -0.00000 0.00000 -0.00029 -0.00029 1.03018 D94 -1.02601 -0.00000 0.00000 -0.00027 -0.00027 -1.02629 D95 0.92081 -0.00000 0.00000 -0.00026 -0.00026 0.92055 D96 -3.08654 -0.00000 0.00000 -0.00023 -0.00023 -3.08677 D97 -1.09500 -0.00000 0.00000 -0.00027 -0.00027 -1.09527 D98 3.05434 -0.00000 0.00000 -0.00020 -0.00020 3.05414 D99 -0.95301 -0.00000 0.00000 -0.00017 -0.00017 -0.95318 D100 1.03853 -0.00000 0.00000 -0.00022 -0.00022 1.03831 D101 -1.15382 -0.00000 0.00000 -0.00025 -0.00025 -1.15407 D102 1.12201 -0.00000 0.00000 -0.00022 -0.00022 1.12180 D103 3.11355 -0.00000 0.00000 -0.00026 -0.00026 3.11329 D104 3.09056 0.00000 0.00000 0.00016 0.00016 3.09072 D105 0.97682 0.00000 0.00000 0.00014 0.00014 0.97697 D106 -1.04707 0.00000 0.00000 0.00014 0.00014 -1.04693 D107 0.96081 -0.00000 0.00000 0.00009 0.00009 0.96090 D108 -1.15293 -0.00000 0.00000 0.00007 0.00007 -1.15285 D109 3.10636 0.00000 0.00000 0.00007 0.00007 3.10643 D110 -1.13030 -0.00000 0.00000 0.00013 0.00013 -1.13017 D111 3.03915 -0.00000 0.00000 0.00011 0.00011 3.03926 D112 1.01526 0.00000 0.00000 0.00011 0.00011 1.01537 D113 -0.88763 0.00000 0.00000 0.00007 0.00007 -0.88756 D114 1.16188 0.00000 0.00000 0.00006 0.00006 1.16194 D115 -3.01558 0.00000 0.00000 0.00012 0.00012 -3.01546 D116 3.09918 0.00000 0.00000 0.00002 0.00002 3.09921 D117 -1.13449 -0.00000 0.00000 0.00001 0.00001 -1.13448 D118 0.97123 0.00000 0.00000 0.00008 0.00008 0.97131 D119 1.12176 -0.00000 0.00000 0.00003 0.00003 1.12179 D120 -3.11191 -0.00000 0.00000 0.00002 0.00002 -3.11190 D121 -1.00619 -0.00000 0.00000 0.00008 0.00008 -1.00611 D122 -3.11713 -0.00000 0.00000 0.00004 0.00004 -3.11710 D123 1.13513 0.00000 0.00000 0.00006 0.00006 1.13520 D124 -0.98237 0.00000 0.00000 0.00006 0.00006 -0.98231 D125 1.02860 0.00000 0.00000 0.00010 0.00010 1.02870 D126 -1.00232 0.00000 0.00000 0.00013 0.00013 -1.00219 D127 -3.11982 0.00000 0.00000 0.00013 0.00013 -3.11969 D128 -1.00127 -0.00000 0.00000 0.00007 0.00007 -1.00120 D129 -3.03218 0.00000 0.00000 0.00010 0.00010 -3.03209 D130 1.13350 0.00000 0.00000 0.00009 0.00009 1.13359 D131 0.96745 -0.00000 0.00000 -0.00011 -0.00011 0.96734 D132 -1.14455 0.00000 0.00000 -0.00007 -0.00007 -1.14462 D133 3.09571 0.00000 0.00000 -0.00007 -0.00007 3.09564 D134 3.09104 -0.00000 0.00000 -0.00009 -0.00009 3.09094 D135 0.97904 0.00000 0.00000 -0.00005 -0.00005 0.97898 D136 -1.06389 0.00000 0.00000 -0.00005 -0.00005 -1.06394 D137 -1.14923 -0.00000 0.00000 -0.00011 -0.00011 -1.14934 D138 3.02196 0.00000 0.00000 -0.00007 -0.00007 3.02189 D139 0.97903 0.00000 0.00000 -0.00007 -0.00007 0.97897 D140 -0.96327 0.00000 0.00000 0.00006 0.00006 -0.96321 D141 1.14690 -0.00000 0.00000 0.00004 0.00004 1.14694 D142 -3.09524 0.00000 0.00000 0.00010 0.00010 -3.09514 D143 1.14889 0.00000 0.00000 0.00005 0.00005 1.14893 D144 -3.02413 -0.00000 0.00000 0.00003 0.00003 -3.02410 D145 -0.98308 0.00000 0.00000 0.00008 0.00008 -0.98300 D146 -3.09854 0.00000 0.00000 0.00004 0.00004 -3.09850 D147 -0.98837 -0.00000 0.00000 0.00002 0.00002 -0.98835 D148 1.05268 0.00000 0.00000 0.00008 0.00008 1.05276 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001302 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-3.899539D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5558 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5026 -DE/DX = 0.0 ! ! R3 R(1,39) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,40) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.527 -DE/DX = 0.0 ! ! R6 R(2,37) 1.0974 -DE/DX = 0.0 ! ! R7 R(2,38) 1.0944 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5265 -DE/DX = 0.0 ! ! R9 R(3,35) 1.0964 -DE/DX = 0.0 ! ! R10 R(3,36) 1.0961 -DE/DX = 0.0 ! ! R11 R(4,5) 1.596 -DE/DX = 0.0 ! ! R12 R(4,33) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,34) 1.0951 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5072 -DE/DX = 0.0 ! ! R15 R(5,10) 1.5841 -DE/DX = 0.0 ! ! R16 R(5,29) 1.5561 -DE/DX = 0.0 ! ! R17 R(6,7) 1.4758 -DE/DX = 0.0 ! ! R18 R(6,28) 2.3571 -DE/DX = 0.0 ! ! R19 R(7,8) 1.5024 -DE/DX = 0.0 ! ! R20 R(7,27) 1.09 -DE/DX = 0.0 ! ! R21 R(7,28) 2.0546 -DE/DX = 0.0 ! ! R22 R(8,9) 1.5324 -DE/DX = 0.0 ! ! R23 R(8,25) 1.1024 -DE/DX = 0.0 ! ! R24 R(8,26) 1.0956 -DE/DX = 0.0 ! ! R25 R(9,10) 1.5457 -DE/DX = 0.0 ! ! R26 R(9,18) 1.5413 -DE/DX = 0.0 ! ! R27 R(9,24) 1.099 -DE/DX = 0.0 ! ! R28 R(10,11) 1.5446 -DE/DX = 0.0 ! ! R29 R(10,23) 1.1007 -DE/DX = 0.0 ! ! R30 R(11,12) 1.0968 -DE/DX = 0.0 ! ! R31 R(11,13) 1.0976 -DE/DX = 0.0 ! ! R32 R(11,14) 1.5365 -DE/DX = 0.0 ! ! R33 R(14,15) 1.0956 -DE/DX = 0.0 ! ! R34 R(14,16) 1.0993 -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) 1.0955 -DE/DX = 0.0 ! ! R39 R(18,19) 1.1003 -DE/DX = 0.0 ! ! R40 R(18,20) 1.0972 -DE/DX = 0.0 ! ! R41 R(29,30) 1.0918 -DE/DX = 0.0 ! ! R42 R(29,31) 1.093 -DE/DX = 0.0 ! ! R43 R(29,32) 1.0911 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.4036 -DE/DX = 0.0 ! ! A2 A(2,1,39) 107.4982 -DE/DX = 0.0 ! ! A3 A(2,1,40) 111.2809 -DE/DX = 0.0 ! ! A4 A(6,1,39) 109.6343 -DE/DX = 0.0 ! ! A5 A(6,1,40) 110.4816 -DE/DX = 0.0 ! ! A6 A(39,1,40) 107.4402 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6244 -DE/DX = 0.0 ! ! A8 A(1,2,37) 109.968 -DE/DX = 0.0 ! ! A9 A(1,2,38) 107.5027 -DE/DX = 0.0 ! ! A10 A(3,2,37) 110.391 -DE/DX = 0.0 ! ! A11 A(3,2,38) 112.3115 -DE/DX = 0.0 ! ! A12 A(37,2,38) 106.9646 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.6449 -DE/DX = 0.0 ! ! A14 A(2,3,35) 110.4425 -DE/DX = 0.0 ! ! A15 A(2,3,36) 110.031 -DE/DX = 0.0 ! ! A16 A(4,3,35) 111.4559 -DE/DX = 0.0 ! ! A17 A(4,3,36) 108.7266 -DE/DX = 0.0 ! ! A18 A(35,3,36) 106.4775 -DE/DX = 0.0 ! ! A19 A(3,4,5) 116.0641 -DE/DX = 0.0 ! ! A20 A(3,4,33) 108.555 -DE/DX = 0.0 ! ! A21 A(3,4,34) 111.7775 -DE/DX = 0.0 ! ! A22 A(5,4,33) 108.0595 -DE/DX = 0.0 ! ! A23 A(5,4,34) 105.4157 -DE/DX = 0.0 ! ! A24 A(33,4,34) 106.5045 -DE/DX = 0.0 ! ! A25 A(4,5,6) 104.3956 -DE/DX = 0.0 ! ! A26 A(4,5,10) 106.2229 -DE/DX = 0.0 ! ! A27 A(4,5,29) 108.8236 -DE/DX = 0.0 ! ! A28 A(6,5,10) 114.6203 -DE/DX = 0.0 ! ! A29 A(6,5,29) 109.1296 -DE/DX = 0.0 ! ! A30 A(10,5,29) 113.1057 -DE/DX = 0.0 ! ! A31 A(1,6,5) 119.7216 -DE/DX = 0.0 ! ! A32 A(1,6,7) 118.0649 -DE/DX = 0.0 ! ! A33 A(1,6,28) 102.0818 -DE/DX = 0.0 ! ! A34 A(5,6,7) 121.5209 -DE/DX = 0.0 ! ! A35 A(5,6,28) 114.3948 -DE/DX = 0.0 ! ! A36 A(6,7,8) 120.5157 -DE/DX = 0.0 ! ! A37 A(6,7,27) 115.2173 -DE/DX = 0.0 ! ! A38 A(8,7,27) 116.49 -DE/DX = 0.0 ! ! A39 A(8,7,28) 110.8117 -DE/DX = 0.0 ! ! A40 A(27,7,28) 104.4956 -DE/DX = 0.0 ! ! A41 A(7,8,9) 113.0429 -DE/DX = 0.0 ! ! A42 A(7,8,25) 105.9735 -DE/DX = 0.0 ! ! A43 A(7,8,26) 109.2363 -DE/DX = 0.0 ! ! A44 A(9,8,25) 110.0058 -DE/DX = 0.0 ! ! A45 A(9,8,26) 112.042 -DE/DX = 0.0 ! ! A46 A(25,8,26) 106.1396 -DE/DX = 0.0 ! ! A47 A(8,9,10) 109.8868 -DE/DX = 0.0 ! ! A48 A(8,9,18) 110.259 -DE/DX = 0.0 ! ! A49 A(8,9,24) 108.3847 -DE/DX = 0.0 ! ! A50 A(10,9,18) 111.0227 -DE/DX = 0.0 ! ! A51 A(10,9,24) 109.3799 -DE/DX = 0.0 ! ! A52 A(18,9,24) 107.8413 -DE/DX = 0.0 ! ! A53 A(5,10,9) 115.5636 -DE/DX = 0.0 ! ! A54 A(5,10,11) 113.3146 -DE/DX = 0.0 ! ! A55 A(5,10,23) 105.3121 -DE/DX = 0.0 ! ! A56 A(9,10,11) 110.566 -DE/DX = 0.0 ! ! A57 A(9,10,23) 104.9268 -DE/DX = 0.0 ! ! A58 A(11,10,23) 106.2016 -DE/DX = 0.0 ! ! A59 A(10,11,12) 110.3942 -DE/DX = 0.0 ! ! A60 A(10,11,13) 109.774 -DE/DX = 0.0 ! ! A61 A(10,11,14) 111.5526 -DE/DX = 0.0 ! ! A62 A(12,11,13) 106.7629 -DE/DX = 0.0 ! ! A63 A(12,11,14) 109.4485 -DE/DX = 0.0 ! ! A64 A(13,11,14) 108.7777 -DE/DX = 0.0 ! ! A65 A(11,14,15) 109.3581 -DE/DX = 0.0 ! ! A66 A(11,14,16) 109.5127 -DE/DX = 0.0 ! ! A67 A(11,14,17) 111.2849 -DE/DX = 0.0 ! ! A68 A(15,14,16) 106.5095 -DE/DX = 0.0 ! ! A69 A(15,14,17) 110.4628 -DE/DX = 0.0 ! ! A70 A(16,14,17) 109.5933 -DE/DX = 0.0 ! ! A71 A(14,17,18) 110.8607 -DE/DX = 0.0 ! ! A72 A(14,17,21) 109.5544 -DE/DX = 0.0 ! ! A73 A(14,17,22) 110.4764 -DE/DX = 0.0 ! ! A74 A(18,17,21) 109.5387 -DE/DX = 0.0 ! ! A75 A(18,17,22) 109.7888 -DE/DX = 0.0 ! ! A76 A(21,17,22) 106.5223 -DE/DX = 0.0 ! ! A77 A(9,18,17) 112.1846 -DE/DX = 0.0 ! ! A78 A(9,18,19) 108.9213 -DE/DX = 0.0 ! ! A79 A(9,18,20) 109.1922 -DE/DX = 0.0 ! ! A80 A(17,18,19) 109.2757 -DE/DX = 0.0 ! ! A81 A(17,18,20) 110.5657 -DE/DX = 0.0 ! ! A82 A(19,18,20) 106.5281 -DE/DX = 0.0 ! ! A83 A(5,29,30) 112.1566 -DE/DX = 0.0 ! ! A84 A(5,29,31) 110.5392 -DE/DX = 0.0 ! ! A85 A(5,29,32) 109.8463 -DE/DX = 0.0 ! ! A86 A(30,29,31) 107.9801 -DE/DX = 0.0 ! ! A87 A(30,29,32) 107.5961 -DE/DX = 0.0 ! ! A88 A(31,29,32) 108.6069 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.8644 -DE/DX = 0.0 ! ! D2 D(6,1,2,37) 66.6778 -DE/DX = 0.0 ! ! D3 D(6,1,2,38) -177.2125 -DE/DX = 0.0 ! ! D4 D(39,1,2,3) 64.6849 -DE/DX = 0.0 ! ! D5 D(39,1,2,37) -173.773 -DE/DX = 0.0 ! ! D6 D(39,1,2,38) -57.6632 -DE/DX = 0.0 ! ! D7 D(40,1,2,3) -177.9253 -DE/DX = 0.0 ! ! D8 D(40,1,2,37) -56.3831 -DE/DX = 0.0 ! ! D9 D(40,1,2,38) 59.7267 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.139 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -115.4717 -DE/DX = 0.0 ! ! D12 D(2,1,6,28) -177.3755 -DE/DX = 0.0 ! ! D13 D(39,1,6,5) -63.1104 -DE/DX = 0.0 ! ! D14 D(39,1,6,7) 126.2789 -DE/DX = 0.0 ! ! D15 D(39,1,6,28) 64.3751 -DE/DX = 0.0 ! ! D16 D(40,1,6,5) 178.6643 -DE/DX = 0.0 ! ! D17 D(40,1,6,7) 8.0535 -DE/DX = 0.0 ! ! D18 D(40,1,6,28) -53.8503 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 57.2192 -DE/DX = 0.0 ! ! D20 D(1,2,3,35) -65.9799 -DE/DX = 0.0 ! ! D21 D(1,2,3,36) 176.7563 -DE/DX = 0.0 ! ! D22 D(37,2,3,4) -64.0684 -DE/DX = 0.0 ! ! D23 D(37,2,3,35) 172.7325 -DE/DX = 0.0 ! ! D24 D(37,2,3,36) 55.4687 -DE/DX = 0.0 ! ! D25 D(38,2,3,4) 176.6555 -DE/DX = 0.0 ! ! D26 D(38,2,3,35) 53.4564 -DE/DX = 0.0 ! ! D27 D(38,2,3,36) -63.8073 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -58.0504 -DE/DX = 0.0 ! ! D29 D(2,3,4,33) 63.8336 -DE/DX = 0.0 ! ! D30 D(2,3,4,34) -178.9855 -DE/DX = 0.0 ! ! D31 D(35,3,4,5) 64.5489 -DE/DX = 0.0 ! ! D32 D(35,3,4,33) -173.5671 -DE/DX = 0.0 ! ! D33 D(35,3,4,34) -56.3861 -DE/DX = 0.0 ! ! D34 D(36,3,4,5) -178.3844 -DE/DX = 0.0 ! ! D35 D(36,3,4,33) -56.5004 -DE/DX = 0.0 ! ! D36 D(36,3,4,34) 60.6805 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 50.4994 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) 172.0079 -DE/DX = 0.0 ! ! D39 D(3,4,5,29) -65.9203 -DE/DX = 0.0 ! ! D40 D(33,4,5,6) -71.6469 -DE/DX = 0.0 ! ! D41 D(33,4,5,10) 49.8617 -DE/DX = 0.0 ! ! D42 D(33,4,5,29) 171.9334 -DE/DX = 0.0 ! ! D43 D(34,4,5,6) 174.7829 -DE/DX = 0.0 ! ! D44 D(34,4,5,10) -63.7086 -DE/DX = 0.0 ! ! D45 D(34,4,5,29) 58.3631 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -49.6983 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) 120.5792 -DE/DX = 0.0 ! ! D48 D(4,5,6,28) -171.2688 -DE/DX = 0.0 ! ! D49 D(10,5,6,1) -165.4772 -DE/DX = 0.0 ! ! D50 D(10,5,6,7) 4.8003 -DE/DX = 0.0 ! ! D51 D(10,5,6,28) 72.9523 -DE/DX = 0.0 ! ! D52 D(29,5,6,1) 66.5086 -DE/DX = 0.0 ! ! D53 D(29,5,6,7) -123.2139 -DE/DX = 0.0 ! ! D54 D(29,5,6,28) -55.0618 -DE/DX = 0.0 ! ! D55 D(4,5,10,9) -142.7536 -DE/DX = 0.0 ! ! D56 D(4,5,10,11) 88.183 -DE/DX = 0.0 ! ! D57 D(4,5,10,23) -27.4755 -DE/DX = 0.0 ! ! D58 D(6,5,10,9) -28.0354 -DE/DX = 0.0 ! ! D59 D(6,5,10,11) -157.0988 -DE/DX = 0.0 ! ! D60 D(6,5,10,23) 87.2427 -DE/DX = 0.0 ! ! D61 D(29,5,10,9) 97.9399 -DE/DX = 0.0 ! ! D62 D(29,5,10,11) -31.1235 -DE/DX = 0.0 ! ! D63 D(29,5,10,23) -146.782 -DE/DX = 0.0 ! ! D64 D(4,5,29,30) 64.9073 -DE/DX = 0.0 ! ! D65 D(4,5,29,31) -174.5294 -DE/DX = 0.0 ! ! D66 D(4,5,29,32) -54.6962 -DE/DX = 0.0 ! ! D67 D(6,5,29,30) -48.437 -DE/DX = 0.0 ! ! D68 D(6,5,29,31) 72.1263 -DE/DX = 0.0 ! ! D69 D(6,5,29,32) -168.0405 -DE/DX = 0.0 ! ! D70 D(10,5,29,30) -177.2955 -DE/DX = 0.0 ! ! D71 D(10,5,29,31) -56.7321 -DE/DX = 0.0 ! ! D72 D(10,5,29,32) 63.1011 -DE/DX = 0.0 ! ! D73 D(1,6,7,8) 162.6311 -DE/DX = 0.0 ! ! D74 D(1,6,7,27) 14.4335 -DE/DX = 0.0 ! ! D75 D(5,6,7,8) -7.8018 -DE/DX = 0.0 ! ! D76 D(5,6,7,27) -155.9994 -DE/DX = 0.0 ! ! D77 D(6,7,8,9) 33.2524 -DE/DX = 0.0 ! ! D78 D(6,7,8,25) -87.3093 -DE/DX = 0.0 ! ! D79 D(6,7,8,26) 158.729 -DE/DX = 0.0 ! ! D80 D(27,7,8,9) -178.9353 -DE/DX = 0.0 ! ! D81 D(27,7,8,25) 60.5029 -DE/DX = 0.0 ! ! D82 D(27,7,8,26) -53.4588 -DE/DX = 0.0 ! ! D83 D(28,7,8,9) -59.6857 -DE/DX = 0.0 ! ! D84 D(28,7,8,25) 179.7525 -DE/DX = 0.0 ! ! D85 D(28,7,8,26) 65.7908 -DE/DX = 0.0 ! ! D86 D(7,8,9,10) -54.3127 -DE/DX = 0.0 ! ! D87 D(7,8,9,18) -177.0071 -DE/DX = 0.0 ! ! D88 D(7,8,9,24) 65.1646 -DE/DX = 0.0 ! ! D89 D(25,8,9,10) 63.9247 -DE/DX = 0.0 ! ! D90 D(25,8,9,18) -58.7697 -DE/DX = 0.0 ! ! D91 D(25,8,9,24) -176.598 -DE/DX = 0.0 ! ! D92 D(26,8,9,10) -178.2636 -DE/DX = 0.0 ! ! D93 D(26,8,9,18) 59.042 -DE/DX = 0.0 ! ! D94 D(26,8,9,24) -58.7863 -DE/DX = 0.0 ! ! D95 D(8,9,10,5) 52.7584 -DE/DX = 0.0 ! ! D96 D(8,9,10,11) -176.8458 -DE/DX = 0.0 ! ! D97 D(8,9,10,23) -62.7391 -DE/DX = 0.0 ! ! D98 D(18,9,10,5) 175.0007 -DE/DX = 0.0 ! ! D99 D(18,9,10,11) -54.6035 -DE/DX = 0.0 ! ! D100 D(18,9,10,23) 59.5032 -DE/DX = 0.0 ! ! D101 D(24,9,10,5) -66.1091 -DE/DX = 0.0 ! ! D102 D(24,9,10,11) 64.2867 -DE/DX = 0.0 ! ! D103 D(24,9,10,23) 178.3934 -DE/DX = 0.0 ! ! D104 D(8,9,18,17) 177.076 -DE/DX = 0.0 ! ! D105 D(8,9,18,19) 55.9679 -DE/DX = 0.0 ! ! D106 D(8,9,18,20) -59.9928 -DE/DX = 0.0 ! ! D107 D(10,9,18,17) 55.0502 -DE/DX = 0.0 ! ! D108 D(10,9,18,19) -66.0579 -DE/DX = 0.0 ! ! D109 D(10,9,18,20) 177.9814 -DE/DX = 0.0 ! ! D110 D(24,9,18,17) -64.7614 -DE/DX = 0.0 ! ! D111 D(24,9,18,19) 174.1306 -DE/DX = 0.0 ! ! D112 D(24,9,18,20) 58.1699 -DE/DX = 0.0 ! ! D113 D(5,10,11,12) -50.8576 -DE/DX = 0.0 ! ! D114 D(5,10,11,13) 66.5707 -DE/DX = 0.0 ! ! D115 D(5,10,11,14) -172.7802 -DE/DX = 0.0 ! ! D116 D(9,10,11,12) 177.5701 -DE/DX = 0.0 ! ! D117 D(9,10,11,13) -65.0016 -DE/DX = 0.0 ! ! D118 D(9,10,11,14) 55.6475 -DE/DX = 0.0 ! ! D119 D(23,10,11,12) 64.2721 -DE/DX = 0.0 ! ! D120 D(23,10,11,13) -178.2995 -DE/DX = 0.0 ! ! D121 D(23,10,11,14) -57.6504 -DE/DX = 0.0 ! ! D122 D(10,11,14,15) -178.5986 -DE/DX = 0.0 ! ! D123 D(10,11,14,16) 65.0384 -DE/DX = 0.0 ! ! D124 D(10,11,14,17) -56.2854 -DE/DX = 0.0 ! ! D125 D(12,11,14,15) 58.9345 -DE/DX = 0.0 ! ! D126 D(12,11,14,16) -57.4286 -DE/DX = 0.0 ! ! D127 D(12,11,14,17) -178.7524 -DE/DX = 0.0 ! ! D128 D(13,11,14,15) -57.3683 -DE/DX = 0.0 ! ! D129 D(13,11,14,16) -173.7313 -DE/DX = 0.0 ! ! D130 D(13,11,14,17) 64.9449 -DE/DX = 0.0 ! ! D131 D(11,14,17,18) 55.4306 -DE/DX = 0.0 ! ! D132 D(11,14,17,21) -65.578 -DE/DX = 0.0 ! ! D133 D(11,14,17,22) 177.3712 -DE/DX = 0.0 ! ! D134 D(15,14,17,18) 177.1033 -DE/DX = 0.0 ! ! D135 D(15,14,17,21) 56.0947 -DE/DX = 0.0 ! ! D136 D(15,14,17,22) -60.9561 -DE/DX = 0.0 ! ! D137 D(16,14,17,18) -65.8462 -DE/DX = 0.0 ! ! D138 D(16,14,17,21) 173.1453 -DE/DX = 0.0 ! ! D139 D(16,14,17,22) 56.0945 -DE/DX = 0.0 ! ! D140 D(14,17,18,9) -55.1914 -DE/DX = 0.0 ! ! D141 D(14,17,18,19) 65.7124 -DE/DX = 0.0 ! ! D142 D(14,17,18,20) -177.3443 -DE/DX = 0.0 ! ! D143 D(21,17,18,9) 65.8264 -DE/DX = 0.0 ! ! D144 D(21,17,18,19) -173.2698 -DE/DX = 0.0 ! ! D145 D(21,17,18,20) -56.3265 -DE/DX = 0.0 ! ! D146 D(22,17,18,9) -177.5332 -DE/DX = 0.0 ! ! D147 D(22,17,18,19) -56.6293 -DE/DX = 0.0 ! ! D148 D(22,17,18,20) 60.3139 -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 0.143290D+01 0.364208D+01 0.121487D+02 x -0.114078D+01 -0.289957D+01 -0.967192D+01 y -0.509330D+00 -0.129459D+01 -0.431828D+01 z 0.701729D+00 0.178362D+01 0.594950D+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 0.165998D+03 0.245984D+02 0.273695D+02 aniso 0.388049D+02 0.575029D+01 0.639806D+01 xx 0.156162D+03 0.231408D+02 0.257476D+02 yx 0.177279D+02 0.262701D+01 0.292294D+01 yy 0.164553D+03 0.243842D+02 0.271311D+02 zx 0.211592D+01 0.313546D+00 0.348867D+00 zy -0.837312D+01 -0.124077D+01 -0.138054D+01 zz 0.177281D+03 0.262703D+02 0.292297D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02909755 -0.38986297 -0.32121461 6 2.01059605 0.94601755 1.39139689 6 4.48355738 1.27097381 -0.05959240 6 3.99856271 2.76204698 -2.48081351 6 1.98140646 1.57792415 -4.38471458 6 -0.29209636 1.03194652 -2.75813161 6 -2.77275622 2.19358858 -3.28231046 6 -3.02934530 4.21427958 -5.26008075 6 -1.21489751 3.85628404 -7.48836650 6 1.52867599 3.63666626 -6.51029551 6 3.39869094 3.42417849 -8.74137225 1 5.34917964 3.35077931 -8.04443658 1 3.06439960 1.65499763 -9.77109323 6 3.11448866 5.64776209 -10.58682446 1 4.43545671 5.40506624 -12.16243000 1 3.65094515 7.41368571 -9.63338434 6 0.39656632 5.85993281 -11.56730059 6 -1.47996719 6.06409991 -9.36960192 1 -1.16134568 7.85302454 -8.35892129 1 -3.42758862 6.12572495 -10.07818927 1 -0.05972446 4.19174679 -12.71767848 1 0.20142656 7.50368887 -12.81052938 1 1.91988436 5.46422880 -5.59714531 1 -1.73443200 2.10795205 -8.48179726 1 -2.62592935 6.01575122 -4.29481374 1 -5.00349113 4.32025311 -5.87487683 1 -4.03927195 2.32649568 -1.66328495 35 -3.48821171 -1.31183512 -4.79068793 6 3.04318360 -0.95396673 -5.43793475 1 3.25986251 -2.38037294 -3.96302490 1 1.78583189 -1.72038757 -6.88634876 1 4.89966142 -0.63898693 -6.27800728 1 3.35672672 4.66507872 -1.96627972 1 5.72721645 3.00507206 -3.59207981 1 5.33341681 -0.57492486 -0.46367788 1 5.85374974 2.30810714 1.09693990 1 1.28659531 2.78910312 2.00712423 1 2.24343051 -0.20924078 3.09092299 1 0.73134975 -2.29466197 -0.71540175 1 -1.78689613 -0.58695890 0.64585282 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.143290D+01 0.364208D+01 0.121487D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.143290D+01 0.364208D+01 0.121487D+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 0.165998D+03 0.245984D+02 0.273695D+02 aniso 0.388049D+02 0.575029D+01 0.639806D+01 xx 0.170449D+03 0.252579D+02 0.281032D+02 yx 0.905565D+01 0.134191D+01 0.149308D+01 yy 0.153961D+03 0.228147D+02 0.253847D+02 zx 0.102640D+02 0.152096D+01 0.169230D+01 zy -0.142636D+02 -0.211364D+01 -0.235175D+01 zz 0.173586D+03 0.257227D+02 0.286204D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\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 above\\1,1\C,0.183 362129,-0.1313145498,-0.1443167935\C,-0.0699974053,-0.0056744918,1.385 5774501\C,1.2604890928,0.1760412188,2.1125188101\C,1.9831951885,1.4023 412619,1.5611985684\C,2.291047761,1.3897624285,-0.0047457254\C,0.96944 39739,1.047928112,-0.6437247202\C,0.3193072181,1.9584650396,-1.6061509 67\C,0.8713945213,3.3348853608,-1.8467047265\C,2.3977938736,3.39825255 2,-1.7270899167\C,2.8419485907,2.8321301213,-0.3590806209\C,4.37179121 56,2.9609054815,-0.1894093357\H,4.6785653246,2.5981995583,0.7991250328 \H,4.8818127503,2.3313889424,-0.9298762112\C,4.8393432624,4.4134730105 ,-0.369142377\H,5.929148758,4.4595174589,-0.2665971365\H,4.4232504432, 5.0354382775,0.4361144802\C,4.4047491791,4.9738627568,-1.7283690644\C, 2.8878230895,4.8479913177,-1.9110016457\H,2.3790743255,5.4922262983,-1 .1783569438\H,2.5880130607,5.2068984927,-2.9035622805\H,4.9183588159,4 .4282165696,-2.5325050449\H,4.7039514694,6.0233923047,-1.8235778805\H, 2.3924735483,3.5061259681,0.3861370537\H,2.8341109856,2.7906279627,-2. 5322723157\H,0.4062971927,3.9852152986,-1.0877455788\H,0.5195485487,3. 7002947295,-2.8177919722\H,-0.7611994178,1.8456094281,-1.6951544481\Br ,1.0896283907,0.6164415902,-2.9578273922\C,3.3120877215,0.2549525896,- 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NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 3 hours 2 minutes 10.9 seconds. Elapsed time: 0 days 0 hours 15 minutes 12.2 seconds. File lengths (MBytes): RWF= 455 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 08:46:35 2020.