Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/409569/Gau-111590.inp" -scrdir="/scratch/webmo-1704971/409569/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 111591. 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-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------------------------------------------ #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Tetrahydrofuran) ------------------------------------------------------------------ 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=20,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=20,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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; --------------------------------------------- C28H26BrOP Z isomer oxaphosphetane conf 2 THF --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 C 3 B9 2 A8 1 D7 0 C 10 B10 3 A9 2 D8 0 C 11 B11 10 A10 3 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 3 A13 2 D12 0 H 15 B15 10 A14 3 D13 0 H 14 B16 13 A15 12 D14 0 H 13 B17 12 A16 11 D15 0 Br 12 B18 11 A17 10 D16 0 H 11 B19 10 A18 3 D17 0 C 3 B20 2 A19 1 D18 0 H 21 B21 3 A20 2 D19 0 H 21 B22 3 A21 2 D20 0 H 21 B23 3 A22 2 D21 0 C 1 B24 2 A23 3 D22 0 C 25 B25 1 A24 2 D23 0 C 26 B26 25 A25 1 D24 0 C 27 B27 26 A26 25 D25 0 C 28 B28 27 A27 26 D26 0 C 25 B29 1 A28 2 D27 0 H 30 B30 25 A29 1 D28 0 H 29 B31 28 A30 27 D29 0 H 28 B32 27 A31 26 D30 0 H 27 B33 26 A32 25 D31 0 H 26 B34 25 A33 1 D32 0 C 1 B35 2 A34 3 D33 0 C 36 B36 1 A35 2 D34 0 C 37 B37 36 A36 1 D35 0 C 38 B38 37 A37 36 D36 0 C 39 B39 38 A38 37 D37 0 C 36 B40 1 A39 2 D38 0 H 41 B41 36 A40 1 D39 0 H 40 B42 39 A41 38 D40 0 H 39 B43 38 A42 37 D41 0 H 38 B44 37 A43 36 D42 0 H 37 B45 36 A44 1 D43 0 C 1 B46 2 A45 3 D44 0 C 47 B47 1 A46 2 D45 0 C 48 B48 47 A47 1 D46 0 C 49 B49 48 A48 47 D47 0 C 50 B50 49 A49 48 D48 0 C 47 B51 1 A50 2 D49 0 H 52 B52 47 A51 1 D50 0 H 51 B53 50 A52 49 D51 0 H 50 B54 49 A53 48 D52 0 H 49 B55 48 A54 47 D53 0 H 48 B56 47 A55 1 D54 0 Variables: B1 1.6898 B2 1.45633 B3 1.54257 B4 1.52156 B5 1.09445 B6 1.0903 B7 1.0926 B8 1.09059 B9 1.52249 B10 1.39465 B11 1.38802 B12 1.385 B13 1.39191 B14 1.39824 B15 1.08289 B16 1.08359 B17 1.08134 B18 1.92261 B19 1.07959 B20 1.53342 B21 1.0917 B22 1.09142 B23 1.09181 B24 1.85517 B25 1.39721 B26 1.38994 B27 1.39116 B28 1.38983 B29 1.3953 B30 1.0819 B31 1.0839 B32 1.08347 B33 1.08357 B34 1.08292 B35 1.92351 B36 1.39918 B37 1.39418 B38 1.38893 B39 1.39152 B40 1.39966 B41 1.08331 B42 1.0841 B43 1.08383 B44 1.08427 B45 1.07996 B46 1.87625 B47 1.39716 B48 1.39268 B49 1.38859 B50 1.39202 B51 1.40124 B52 1.0819 B53 1.08382 B54 1.0836 B55 1.08368 B56 1.08096 A1 102.14109 A2 97.08785 A3 119.48626 A4 111.60281 A5 112.6966 A6 110.64292 A7 109.55024 A8 110.03459 A9 120.98886 A10 119.86761 A11 121.90893 A12 118.1644 A13 120.4226 A14 120.0551 A15 119.39247 A16 120.85159 A17 118.91058 A18 119.60459 A19 107.64243 A20 110.46266 A21 111.09682 A22 109.95868 A23 118.79183 A24 117.14177 A25 120.78302 A26 120.17545 A27 119.46371 A28 124.18304 A29 120.53763 A30 120.12073 A31 120.26466 A32 119.5929 A33 119.99096 A34 87.47415 A35 123.9646 A36 121.24653 A37 120.41486 A38 119.17542 A39 118.62076 A40 119.98717 A41 120.1551 A42 120.449 A43 119.49508 A44 119.63385 A45 129.83981 A46 121.60519 A47 120.98781 A48 120.32478 A49 119.41023 A50 120.32164 A51 120.2517 A52 120.1737 A53 120.35418 A54 119.49864 A55 120.01058 D1 -3.76376 D2 -120.41912 D3 -69.25023 D4 51.79616 D5 171.76431 D6 112.85546 D7 -126.54259 D8 -2.85654 D9 -178.59172 D10 0.26296 D11 0.25559 D12 179.40046 D13 -1.47727 D14 179.75916 D15 -179.97749 D16 -179.9667 D17 0.54228 D18 113.44067 D19 61.82047 D20 -177.97095 D21 -58.10162 D22 92.80759 D23 16.95876 D24 -178.17799 D25 -0.61344 D26 0.012 D27 -161.77902 D28 -2.58261 D29 -179.2709 D30 -179.65593 D31 179.78046 D32 2.38865 D33 -173.49462 D34 20.00071 D35 177.73293 D36 -0.08043 D37 -0.09576 D38 -162.54357 D39 2.21991 D40 179.93426 D41 179.77752 D42 179.76063 D43 -2.41996 D44 -79.63914 D45 -60.22278 D46 176.09464 D47 1.37795 D48 -1.33946 D49 115.32783 D50 1.75875 D51 -179.6494 D52 179.1106 D53 -179.17863 D54 -4.01546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6898 estimate D2E/DX2 ! ! R2 R(1,4) 2.0085 estimate D2E/DX2 ! ! R3 R(1,25) 1.8552 estimate D2E/DX2 ! ! R4 R(1,36) 1.9235 estimate D2E/DX2 ! ! R5 R(1,47) 1.8762 estimate D2E/DX2 ! ! R6 R(2,3) 1.4563 estimate D2E/DX2 ! ! R7 R(3,4) 1.5426 estimate D2E/DX2 ! ! R8 R(3,10) 1.5225 estimate D2E/DX2 ! ! R9 R(3,21) 1.5334 estimate D2E/DX2 ! ! R10 R(4,5) 1.5216 estimate D2E/DX2 ! ! R11 R(4,9) 1.0906 estimate D2E/DX2 ! ! R12 R(5,6) 1.0945 estimate D2E/DX2 ! ! R13 R(5,7) 1.0903 estimate D2E/DX2 ! ! R14 R(5,8) 1.0926 estimate D2E/DX2 ! ! R15 R(10,11) 1.3946 estimate D2E/DX2 ! ! R16 R(10,15) 1.3982 estimate D2E/DX2 ! ! R17 R(11,12) 1.388 estimate D2E/DX2 ! ! R18 R(11,20) 1.0796 estimate D2E/DX2 ! ! R19 R(12,13) 1.385 estimate D2E/DX2 ! ! R20 R(12,19) 1.9226 estimate D2E/DX2 ! ! R21 R(13,14) 1.3919 estimate D2E/DX2 ! ! R22 R(13,18) 1.0813 estimate D2E/DX2 ! ! R23 R(14,15) 1.3882 estimate D2E/DX2 ! ! R24 R(14,17) 1.0836 estimate D2E/DX2 ! ! R25 R(15,16) 1.0829 estimate D2E/DX2 ! ! R26 R(21,22) 1.0917 estimate D2E/DX2 ! ! R27 R(21,23) 1.0914 estimate D2E/DX2 ! ! R28 R(21,24) 1.0918 estimate D2E/DX2 ! ! R29 R(25,26) 1.3972 estimate D2E/DX2 ! ! R30 R(25,30) 1.3953 estimate D2E/DX2 ! ! R31 R(26,27) 1.3899 estimate D2E/DX2 ! ! R32 R(26,35) 1.0829 estimate D2E/DX2 ! ! R33 R(27,28) 1.3912 estimate D2E/DX2 ! ! R34 R(27,34) 1.0836 estimate D2E/DX2 ! ! R35 R(28,29) 1.3898 estimate D2E/DX2 ! ! R36 R(28,33) 1.0835 estimate D2E/DX2 ! ! R37 R(29,30) 1.3926 estimate D2E/DX2 ! ! R38 R(29,32) 1.0839 estimate D2E/DX2 ! ! R39 R(30,31) 1.0819 estimate D2E/DX2 ! ! R40 R(36,37) 1.3992 estimate D2E/DX2 ! ! R41 R(36,41) 1.3997 estimate D2E/DX2 ! ! R42 R(37,38) 1.3942 estimate D2E/DX2 ! ! R43 R(37,46) 1.08 estimate D2E/DX2 ! ! R44 R(38,39) 1.3889 estimate D2E/DX2 ! ! R45 R(38,45) 1.0843 estimate D2E/DX2 ! ! R46 R(39,40) 1.3915 estimate D2E/DX2 ! ! R47 R(39,44) 1.0838 estimate D2E/DX2 ! ! R48 R(40,41) 1.3899 estimate D2E/DX2 ! ! R49 R(40,43) 1.0841 estimate D2E/DX2 ! ! R50 R(41,42) 1.0833 estimate D2E/DX2 ! ! R51 R(47,48) 1.3972 estimate D2E/DX2 ! ! R52 R(47,52) 1.4012 estimate D2E/DX2 ! ! R53 R(48,49) 1.3927 estimate D2E/DX2 ! ! R54 R(48,57) 1.081 estimate D2E/DX2 ! ! R55 R(49,50) 1.3886 estimate D2E/DX2 ! ! R56 R(49,56) 1.0837 estimate D2E/DX2 ! ! R57 R(50,51) 1.392 estimate D2E/DX2 ! ! R58 R(50,55) 1.0836 estimate D2E/DX2 ! ! R59 R(51,52) 1.389 estimate D2E/DX2 ! ! R60 R(51,54) 1.0838 estimate D2E/DX2 ! ! R61 R(52,53) 1.0819 estimate D2E/DX2 ! ! A1 A(2,1,4) 74.32 estimate D2E/DX2 ! ! A2 A(2,1,25) 118.7918 estimate D2E/DX2 ! ! A3 A(2,1,36) 87.4742 estimate D2E/DX2 ! ! A4 A(2,1,47) 129.8398 estimate D2E/DX2 ! ! A5 A(4,1,25) 97.3337 estimate D2E/DX2 ! ! A6 A(4,1,36) 161.463 estimate D2E/DX2 ! ! A7 A(4,1,47) 94.4827 estimate D2E/DX2 ! ! A8 A(25,1,36) 94.4559 estimate D2E/DX2 ! ! A9 A(25,1,47) 111.0096 estimate D2E/DX2 ! ! A10 A(36,1,47) 94.5778 estimate D2E/DX2 ! ! A11 A(1,2,3) 102.1411 estimate D2E/DX2 ! ! A12 A(2,3,4) 97.0879 estimate D2E/DX2 ! ! A13 A(2,3,10) 110.0346 estimate D2E/DX2 ! ! A14 A(2,3,21) 107.6424 estimate D2E/DX2 ! ! A15 A(4,3,10) 117.547 estimate D2E/DX2 ! ! A16 A(4,3,21) 113.2621 estimate D2E/DX2 ! ! A17 A(10,3,21) 110.1236 estimate D2E/DX2 ! ! A18 A(1,4,3) 86.2809 estimate D2E/DX2 ! ! A19 A(1,4,5) 120.7721 estimate D2E/DX2 ! ! A20 A(1,4,9) 109.8483 estimate D2E/DX2 ! ! A21 A(3,4,5) 119.4863 estimate D2E/DX2 ! ! A22 A(3,4,9) 109.5502 estimate D2E/DX2 ! ! A23 A(5,4,9) 109.0144 estimate D2E/DX2 ! ! A24 A(4,5,6) 111.6028 estimate D2E/DX2 ! ! A25 A(4,5,7) 112.6966 estimate D2E/DX2 ! ! A26 A(4,5,8) 110.6429 estimate D2E/DX2 ! ! A27 A(6,5,7) 107.4765 estimate D2E/DX2 ! ! A28 A(6,5,8) 106.9673 estimate D2E/DX2 ! ! A29 A(7,5,8) 107.1707 estimate D2E/DX2 ! ! A30 A(3,10,11) 120.9889 estimate D2E/DX2 ! ! A31 A(3,10,15) 120.4226 estimate D2E/DX2 ! ! A32 A(11,10,15) 118.5511 estimate D2E/DX2 ! ! A33 A(10,11,12) 119.8676 estimate D2E/DX2 ! ! A34 A(10,11,20) 119.6046 estimate D2E/DX2 ! ! A35 A(12,11,20) 120.5221 estimate D2E/DX2 ! ! A36 A(11,12,13) 121.9089 estimate D2E/DX2 ! ! A37 A(11,12,19) 118.9106 estimate D2E/DX2 ! ! A38 A(13,12,19) 119.1801 estimate D2E/DX2 ! ! A39 A(12,13,14) 118.1644 estimate D2E/DX2 ! ! A40 A(12,13,18) 120.8516 estimate D2E/DX2 ! ! A41 A(14,13,18) 120.9836 estimate D2E/DX2 ! ! A42 A(13,14,15) 120.6916 estimate D2E/DX2 ! ! A43 A(13,14,17) 119.3925 estimate D2E/DX2 ! ! A44 A(15,14,17) 119.9159 estimate D2E/DX2 ! ! A45 A(10,15,14) 120.8106 estimate D2E/DX2 ! ! A46 A(10,15,16) 120.0551 estimate D2E/DX2 ! ! A47 A(14,15,16) 119.1342 estimate D2E/DX2 ! ! A48 A(3,21,22) 110.4627 estimate D2E/DX2 ! ! A49 A(3,21,23) 111.0968 estimate D2E/DX2 ! ! A50 A(3,21,24) 109.9587 estimate D2E/DX2 ! ! A51 A(22,21,23) 108.2986 estimate D2E/DX2 ! ! A52 A(22,21,24) 108.6596 estimate D2E/DX2 ! ! A53 A(23,21,24) 108.2927 estimate D2E/DX2 ! ! A54 A(1,25,26) 117.1418 estimate D2E/DX2 ! ! A55 A(1,25,30) 124.183 estimate D2E/DX2 ! ! A56 A(26,25,30) 118.6635 estimate D2E/DX2 ! ! A57 A(25,26,27) 120.783 estimate D2E/DX2 ! ! A58 A(25,26,35) 119.991 estimate D2E/DX2 ! ! A59 A(27,26,35) 119.2236 estimate D2E/DX2 ! ! A60 A(26,27,28) 120.1755 estimate D2E/DX2 ! ! A61 A(26,27,34) 119.5929 estimate D2E/DX2 ! ! A62 A(28,27,34) 120.2305 estimate D2E/DX2 ! ! A63 A(27,28,29) 119.4637 estimate D2E/DX2 ! ! A64 A(27,28,33) 120.2647 estimate D2E/DX2 ! ! A65 A(29,28,33) 120.2708 estimate D2E/DX2 ! ! A66 A(28,29,30) 120.3606 estimate D2E/DX2 ! ! A67 A(28,29,32) 120.1207 estimate D2E/DX2 ! ! A68 A(30,29,32) 119.5185 estimate D2E/DX2 ! ! A69 A(25,30,29) 120.5485 estimate D2E/DX2 ! ! A70 A(25,30,31) 120.5376 estimate D2E/DX2 ! ! A71 A(29,30,31) 118.9024 estimate D2E/DX2 ! ! A72 A(1,36,37) 123.9646 estimate D2E/DX2 ! ! A73 A(1,36,41) 118.6208 estimate D2E/DX2 ! ! A74 A(37,36,41) 117.3683 estimate D2E/DX2 ! ! A75 A(36,37,38) 121.2465 estimate D2E/DX2 ! ! A76 A(36,37,46) 119.6339 estimate D2E/DX2 ! ! A77 A(38,37,46) 119.1194 estimate D2E/DX2 ! ! A78 A(37,38,39) 120.4149 estimate D2E/DX2 ! ! A79 A(37,38,45) 119.4951 estimate D2E/DX2 ! ! A80 A(39,38,45) 120.0899 estimate D2E/DX2 ! ! A81 A(38,39,40) 119.1754 estimate D2E/DX2 ! ! A82 A(38,39,44) 120.449 estimate D2E/DX2 ! ! A83 A(40,39,44) 120.3755 estimate D2E/DX2 ! ! A84 A(39,40,41) 120.1301 estimate D2E/DX2 ! ! A85 A(39,40,43) 120.1551 estimate D2E/DX2 ! ! A86 A(41,40,43) 119.7146 estimate D2E/DX2 ! ! A87 A(36,41,40) 121.6642 estimate D2E/DX2 ! ! A88 A(36,41,42) 119.9872 estimate D2E/DX2 ! ! A89 A(40,41,42) 118.3485 estimate D2E/DX2 ! ! A90 A(1,47,48) 121.6052 estimate D2E/DX2 ! ! A91 A(1,47,52) 120.3216 estimate D2E/DX2 ! ! A92 A(48,47,52) 117.9294 estimate D2E/DX2 ! ! A93 A(47,48,49) 120.9878 estimate D2E/DX2 ! ! A94 A(47,48,57) 120.0106 estimate D2E/DX2 ! ! A95 A(49,48,57) 119.0015 estimate D2E/DX2 ! ! A96 A(48,49,50) 120.3248 estimate D2E/DX2 ! ! A97 A(48,49,56) 119.4986 estimate D2E/DX2 ! ! A98 A(50,49,56) 120.1742 estimate D2E/DX2 ! ! A99 A(49,50,51) 119.4102 estimate D2E/DX2 ! ! A100 A(49,50,55) 120.3542 estimate D2E/DX2 ! ! A101 A(51,50,55) 120.2341 estimate D2E/DX2 ! ! A102 A(50,51,52) 120.1171 estimate D2E/DX2 ! ! A103 A(50,51,54) 120.1737 estimate D2E/DX2 ! ! A104 A(52,51,54) 119.7035 estimate D2E/DX2 ! ! A105 A(47,52,51) 121.1753 estimate D2E/DX2 ! ! A106 A(47,52,53) 120.2517 estimate D2E/DX2 ! ! A107 A(51,52,53) 118.5727 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 2.9787 estimate D2E/DX2 ! ! D2 D(25,1,2,3) 92.8076 estimate D2E/DX2 ! ! D3 D(36,1,2,3) -173.4946 estimate D2E/DX2 ! ! D4 D(47,1,2,3) -79.6391 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -2.7549 estimate D2E/DX2 ! ! D6 D(2,1,4,5) 119.6143 estimate D2E/DX2 ! ! D7 D(2,1,4,9) -112.2092 estimate D2E/DX2 ! ! D8 D(25,1,4,3) -120.6752 estimate D2E/DX2 ! ! D9 D(25,1,4,5) 1.694 estimate D2E/DX2 ! ! D10 D(25,1,4,9) 129.8705 estimate D2E/DX2 ! ! D11 D(36,1,4,3) 8.3906 estimate D2E/DX2 ! ! D12 D(36,1,4,5) 130.7598 estimate D2E/DX2 ! ! D13 D(36,1,4,9) -101.0637 estimate D2E/DX2 ! ! D14 D(47,1,4,3) 127.4438 estimate D2E/DX2 ! ! D15 D(47,1,4,5) -110.187 estimate D2E/DX2 ! ! D16 D(47,1,4,9) 17.9895 estimate D2E/DX2 ! ! D17 D(2,1,25,26) 16.9588 estimate D2E/DX2 ! ! D18 D(2,1,25,30) -161.779 estimate D2E/DX2 ! ! D19 D(4,1,25,26) 93.0603 estimate D2E/DX2 ! ! D20 D(4,1,25,30) -85.6775 estimate D2E/DX2 ! ! D21 D(36,1,25,26) -72.605 estimate D2E/DX2 ! ! D22 D(36,1,25,30) 108.6572 estimate D2E/DX2 ! ! D23 D(47,1,25,26) -169.2481 estimate D2E/DX2 ! ! D24 D(47,1,25,30) 12.0141 estimate D2E/DX2 ! ! D25 D(2,1,36,37) 20.0007 estimate D2E/DX2 ! ! D26 D(2,1,36,41) -162.5436 estimate D2E/DX2 ! ! D27 D(4,1,36,37) 9.2644 estimate D2E/DX2 ! ! D28 D(4,1,36,41) -173.2799 estimate D2E/DX2 ! ! D29 D(25,1,36,37) 138.694 estimate D2E/DX2 ! ! D30 D(25,1,36,41) -43.8503 estimate D2E/DX2 ! ! D31 D(47,1,36,37) -109.7752 estimate D2E/DX2 ! ! D32 D(47,1,36,41) 67.6805 estimate D2E/DX2 ! ! D33 D(2,1,47,48) -60.2228 estimate D2E/DX2 ! ! D34 D(2,1,47,52) 115.3278 estimate D2E/DX2 ! ! D35 D(4,1,47,48) -133.5054 estimate D2E/DX2 ! ! D36 D(4,1,47,52) 42.0452 estimate D2E/DX2 ! ! D37 D(25,1,47,48) 126.8657 estimate D2E/DX2 ! ! D38 D(25,1,47,52) -57.5837 estimate D2E/DX2 ! ! D39 D(36,1,47,48) 30.3058 estimate D2E/DX2 ! ! D40 D(36,1,47,52) -154.1436 estimate D2E/DX2 ! ! D41 D(1,2,3,4) -3.7638 estimate D2E/DX2 ! ! D42 D(1,2,3,10) -126.5426 estimate D2E/DX2 ! ! D43 D(1,2,3,21) 113.4407 estimate D2E/DX2 ! ! D44 D(2,3,4,1) 3.1016 estimate D2E/DX2 ! ! D45 D(2,3,4,5) -120.4191 estimate D2E/DX2 ! ! D46 D(2,3,4,9) 112.8555 estimate D2E/DX2 ! ! D47 D(10,3,4,1) 120.1167 estimate D2E/DX2 ! ! D48 D(10,3,4,5) -3.404 estimate D2E/DX2 ! ! D49 D(10,3,4,9) -130.1294 estimate D2E/DX2 ! ! D50 D(21,3,4,1) -109.5972 estimate D2E/DX2 ! ! D51 D(21,3,4,5) 126.8821 estimate D2E/DX2 ! ! D52 D(21,3,4,9) 0.1567 estimate D2E/DX2 ! ! D53 D(2,3,10,11) -2.8565 estimate D2E/DX2 ! ! D54 D(2,3,10,15) 179.4005 estimate D2E/DX2 ! ! D55 D(4,3,10,11) -112.6323 estimate D2E/DX2 ! ! D56 D(4,3,10,15) 69.6247 estimate D2E/DX2 ! ! D57 D(21,3,10,11) 115.6452 estimate D2E/DX2 ! ! D58 D(21,3,10,15) -62.0978 estimate D2E/DX2 ! ! D59 D(2,3,21,22) 61.8205 estimate D2E/DX2 ! ! D60 D(2,3,21,23) -177.971 estimate D2E/DX2 ! ! D61 D(2,3,21,24) -58.1016 estimate D2E/DX2 ! ! D62 D(4,3,21,22) 167.9408 estimate D2E/DX2 ! ! D63 D(4,3,21,23) -71.8506 estimate D2E/DX2 ! ! D64 D(4,3,21,24) 48.0187 estimate D2E/DX2 ! ! D65 D(10,3,21,22) -58.1399 estimate D2E/DX2 ! ! D66 D(10,3,21,23) 62.0687 estimate D2E/DX2 ! ! D67 D(10,3,21,24) -178.062 estimate D2E/DX2 ! ! D68 D(1,4,5,6) -173.7265 estimate D2E/DX2 ! ! D69 D(1,4,5,7) -52.6801 estimate D2E/DX2 ! ! D70 D(1,4,5,8) 67.288 estimate D2E/DX2 ! ! D71 D(3,4,5,6) -69.2502 estimate D2E/DX2 ! ! D72 D(3,4,5,7) 51.7962 estimate D2E/DX2 ! ! D73 D(3,4,5,8) 171.7643 estimate D2E/DX2 ! ! D74 D(9,4,5,6) 57.7253 estimate D2E/DX2 ! ! D75 D(9,4,5,7) 178.7717 estimate D2E/DX2 ! ! D76 D(9,4,5,8) -61.2602 estimate D2E/DX2 ! ! D77 D(3,10,11,12) -178.5917 estimate D2E/DX2 ! ! D78 D(3,10,11,20) 0.5423 estimate D2E/DX2 ! ! D79 D(15,10,11,12) -0.8074 estimate D2E/DX2 ! ! D80 D(15,10,11,20) 178.3266 estimate D2E/DX2 ! ! D81 D(3,10,15,14) 178.6495 estimate D2E/DX2 ! ! D82 D(3,10,15,16) -1.4773 estimate D2E/DX2 ! ! D83 D(11,10,15,14) 0.8522 estimate D2E/DX2 ! ! D84 D(11,10,15,16) -179.2746 estimate D2E/DX2 ! ! D85 D(10,11,12,13) 0.263 estimate D2E/DX2 ! ! D86 D(10,11,12,19) -179.9667 estimate D2E/DX2 ! ! D87 D(20,11,12,13) -178.863 estimate D2E/DX2 ! ! D88 D(20,11,12,19) 0.9074 estimate D2E/DX2 ! ! D89 D(11,12,13,14) 0.2556 estimate D2E/DX2 ! ! D90 D(11,12,13,18) -179.9775 estimate D2E/DX2 ! ! D91 D(19,12,13,14) -179.5141 estimate D2E/DX2 ! ! D92 D(19,12,13,18) 0.2528 estimate D2E/DX2 ! ! D93 D(12,13,14,15) -0.2153 estimate D2E/DX2 ! ! D94 D(12,13,14,17) 179.7592 estimate D2E/DX2 ! ! D95 D(18,13,14,15) -179.9818 estimate D2E/DX2 ! ! D96 D(18,13,14,17) -0.0074 estimate D2E/DX2 ! ! D97 D(13,14,15,10) -0.3429 estimate D2E/DX2 ! ! D98 D(13,14,15,16) 179.7827 estimate D2E/DX2 ! ! D99 D(17,14,15,10) 179.6828 estimate D2E/DX2 ! ! D100 D(17,14,15,16) -0.1916 estimate D2E/DX2 ! ! D101 D(1,25,26,27) -178.178 estimate D2E/DX2 ! ! D102 D(1,25,26,35) 2.3887 estimate D2E/DX2 ! ! D103 D(30,25,26,27) 0.632 estimate D2E/DX2 ! ! D104 D(30,25,26,35) -178.8013 estimate D2E/DX2 ! ! D105 D(1,25,30,29) 178.6607 estimate D2E/DX2 ! ! D106 D(1,25,30,31) -2.5826 estimate D2E/DX2 ! ! D107 D(26,25,30,29) -0.0592 estimate D2E/DX2 ! ! D108 D(26,25,30,31) 178.6975 estimate D2E/DX2 ! ! D109 D(25,26,27,28) -0.6134 estimate D2E/DX2 ! ! D110 D(25,26,27,34) 179.7805 estimate D2E/DX2 ! ! D111 D(35,26,27,28) 178.8242 estimate D2E/DX2 ! ! D112 D(35,26,27,34) -0.7819 estimate D2E/DX2 ! ! D113 D(26,27,28,29) 0.012 estimate D2E/DX2 ! ! D114 D(26,27,28,33) -179.6559 estimate D2E/DX2 ! ! D115 D(34,27,28,29) 179.6156 estimate D2E/DX2 ! ! D116 D(34,27,28,33) -0.0524 estimate D2E/DX2 ! ! D117 D(27,28,29,30) 0.5582 estimate D2E/DX2 ! ! D118 D(27,28,29,32) -179.2709 estimate D2E/DX2 ! ! D119 D(33,28,29,30) -179.7739 estimate D2E/DX2 ! ! D120 D(33,28,29,32) 0.397 estimate D2E/DX2 ! ! D121 D(28,29,30,25) -0.5359 estimate D2E/DX2 ! ! D122 D(28,29,30,31) -179.3127 estimate D2E/DX2 ! ! D123 D(32,29,30,25) 179.2942 estimate D2E/DX2 ! ! D124 D(32,29,30,31) 0.5173 estimate D2E/DX2 ! ! D125 D(1,36,37,38) 177.7329 estimate D2E/DX2 ! ! D126 D(1,36,37,46) -2.42 estimate D2E/DX2 ! ! D127 D(41,36,37,38) 0.2478 estimate D2E/DX2 ! ! D128 D(41,36,37,46) -179.9051 estimate D2E/DX2 ! ! D129 D(1,36,41,40) -177.8726 estimate D2E/DX2 ! ! D130 D(1,36,41,42) 2.2199 estimate D2E/DX2 ! ! D131 D(37,36,41,40) -0.2486 estimate D2E/DX2 ! ! D132 D(37,36,41,42) 179.8439 estimate D2E/DX2 ! ! D133 D(36,37,38,39) -0.0804 estimate D2E/DX2 ! ! D134 D(36,37,38,45) 179.7606 estimate D2E/DX2 ! ! D135 D(46,37,38,39) -179.9283 estimate D2E/DX2 ! ! D136 D(46,37,38,45) -0.0873 estimate D2E/DX2 ! ! D137 D(37,38,39,40) -0.0958 estimate D2E/DX2 ! ! D138 D(37,38,39,44) 179.7775 estimate D2E/DX2 ! ! D139 D(45,38,39,40) -179.9359 estimate D2E/DX2 ! ! D140 D(45,38,39,44) -0.0626 estimate D2E/DX2 ! ! D141 D(38,39,40,41) 0.0957 estimate D2E/DX2 ! ! D142 D(38,39,40,43) 179.9343 estimate D2E/DX2 ! ! D143 D(44,39,40,41) -179.7776 estimate D2E/DX2 ! ! D144 D(44,39,40,43) 0.0609 estimate D2E/DX2 ! ! D145 D(39,40,41,36) 0.0806 estimate D2E/DX2 ! ! D146 D(39,40,41,42) 179.9896 estimate D2E/DX2 ! ! D147 D(43,40,41,36) -179.7586 estimate D2E/DX2 ! ! D148 D(43,40,41,42) 0.1504 estimate D2E/DX2 ! ! D149 D(1,47,48,49) 176.0946 estimate D2E/DX2 ! ! D150 D(1,47,48,57) -4.0155 estimate D2E/DX2 ! ! D151 D(52,47,48,49) 0.4415 estimate D2E/DX2 ! ! D152 D(52,47,48,57) -179.6686 estimate D2E/DX2 ! ! D153 D(1,47,52,51) -178.0317 estimate D2E/DX2 ! ! D154 D(1,47,52,53) 1.7588 estimate D2E/DX2 ! ! D155 D(48,47,52,51) -2.3204 estimate D2E/DX2 ! ! D156 D(48,47,52,53) 177.47 estimate D2E/DX2 ! ! D157 D(47,48,49,50) 1.3779 estimate D2E/DX2 ! ! D158 D(47,48,49,56) -179.1786 estimate D2E/DX2 ! ! D159 D(57,48,49,50) -178.513 estimate D2E/DX2 ! ! D160 D(57,48,49,56) 0.9304 estimate D2E/DX2 ! ! D161 D(48,49,50,51) -1.3395 estimate D2E/DX2 ! ! D162 D(48,49,50,55) 179.1106 estimate D2E/DX2 ! ! D163 D(56,49,50,51) 179.2209 estimate D2E/DX2 ! ! D164 D(56,49,50,55) -0.329 estimate D2E/DX2 ! ! D165 D(49,50,51,52) -0.5184 estimate D2E/DX2 ! ! D166 D(49,50,51,54) -179.6494 estimate D2E/DX2 ! ! D167 D(55,50,51,52) 179.0321 estimate D2E/DX2 ! ! D168 D(55,50,51,54) -0.0989 estimate D2E/DX2 ! ! D169 D(50,51,52,47) 2.3874 estimate D2E/DX2 ! ! D170 D(50,51,52,53) -177.4064 estimate D2E/DX2 ! ! D171 D(54,51,52,47) -178.4775 estimate D2E/DX2 ! ! D172 D(54,51,52,53) 1.7286 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= 342 maximum allowed number of steps= 342. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 -1.297380 -0.202463 -0.091986 2 8 0 0.009503 -0.232467 -1.162769 3 6 0 0.499482 -1.595356 -1.009928 4 6 0 -0.473149 -2.023008 0.108383 5 6 0 0.081942 -2.483041 1.448301 6 1 0 0.591725 -3.447793 1.363452 7 1 0 0.791707 -1.774103 1.875389 8 1 0 -0.723451 -2.610856 2.175475 9 1 0 -1.156323 -2.782785 -0.272940 10 6 0 1.986322 -1.581464 -0.682699 11 6 0 2.698001 -0.383391 -0.626325 12 6 0 4.059081 -0.400036 -0.354700 13 6 0 4.748217 -1.581962 -0.139396 14 6 0 4.038884 -2.777678 -0.206724 15 6 0 2.677479 -2.779586 -0.478017 16 1 0 2.151193 -3.724667 -0.528047 17 1 0 4.559094 -3.714442 -0.045404 18 1 0 5.808809 -1.574993 0.071313 19 35 0 5.012944 1.267702 -0.282540 20 1 0 2.186657 0.549774 -0.808660 21 6 0 0.257830 -2.327487 -2.335429 22 1 0 0.815683 -1.849225 -3.142816 23 1 0 0.573698 -3.370241 -2.271529 24 1 0 -0.804936 -2.306009 -2.584680 25 6 0 -1.014457 0.378279 1.647083 26 6 0 0.156762 1.098326 1.896044 27 6 0 0.462945 1.537089 3.178881 28 6 0 -0.404873 1.273603 4.233777 29 6 0 -1.578452 0.568783 3.993816 30 6 0 -1.879505 0.118905 2.710701 31 1 0 -2.804849 -0.417669 2.548409 32 1 0 -2.267924 0.367841 4.805658 33 1 0 -0.170336 1.619765 5.233318 34 1 0 1.378282 2.090933 3.350763 35 1 0 0.833851 1.328535 1.082857 36 6 0 -1.703695 1.550829 -0.770793 37 6 0 -1.246440 2.038506 -1.999942 38 6 0 -1.614154 3.302776 -2.458358 39 6 0 -2.450479 4.110447 -1.698526 40 6 0 -2.918442 3.641277 -0.474914 41 6 0 -2.548177 2.379979 -0.023529 42 1 0 -2.929123 2.043720 0.933221 43 1 0 -3.571175 4.258847 0.131569 44 1 0 -2.733797 5.094808 -2.052704 45 1 0 -1.240045 3.653937 -3.413535 46 1 0 -0.594216 1.428467 -2.607212 47 6 0 -3.043279 -0.854860 -0.307681 48 6 0 -3.881817 -0.381833 -1.320187 49 6 0 -5.145904 -0.931321 -1.519440 50 6 0 -5.607815 -1.945874 -0.691488 51 6 0 -4.785153 -2.428611 0.322366 52 6 0 -3.510187 -1.904927 0.494085 53 1 0 -2.876343 -2.327555 1.262292 54 1 0 -5.130990 -3.224118 0.972152 55 1 0 -6.596893 -2.363850 -0.837087 56 1 0 -5.771121 -0.554946 -2.320566 57 1 0 -3.553337 0.423542 -1.962022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1767259 0.0815337 0.0759486 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3782.3943941845 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.53D-06 NBF= 1027 NBsUse= 1017 1.00D-06 EigRej= 9.79D-07 NBFU= 1017 ExpMin= 3.48D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47282700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3448. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 3631 1632. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 5.11D-15 for 1882 1849. Error on total polarization charges = 0.02352 SCF Done: E(RB3LYP) = -4073.67400640 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0021 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82226 -77.13414 -62.47648 -56.29626 -56.29247 Alpha occ. eigenvalues -- -56.29237 -19.12984 -10.23977 -10.23557 -10.19458 Alpha occ. eigenvalues -- -10.18963 -10.18883 -10.18770 -10.18672 -10.18580 Alpha occ. eigenvalues -- -10.18538 -10.18331 -10.18282 -10.18258 -10.18248 Alpha occ. eigenvalues -- -10.18234 -10.18164 -10.18094 -10.18071 -10.18017 Alpha occ. eigenvalues -- -10.17953 -10.17323 -10.17239 -10.17163 -10.17081 Alpha occ. eigenvalues -- -10.16926 -10.16870 -10.16407 -10.16291 -10.15844 Alpha occ. eigenvalues -- -8.69484 -6.61487 -6.52565 -6.51354 -6.51324 Alpha occ. eigenvalues -- -4.77790 -4.77725 -4.77405 -2.63609 -2.63254 Alpha occ. eigenvalues -- -2.63237 -2.62269 -2.62267 -1.03904 -0.88489 Alpha occ. eigenvalues -- -0.87191 -0.86659 -0.85593 -0.81946 -0.79193 Alpha occ. eigenvalues -- -0.78392 -0.76140 -0.75821 -0.75716 -0.75498 Alpha occ. eigenvalues -- -0.74619 -0.74297 -0.73659 -0.72683 -0.66849 Alpha occ. eigenvalues -- -0.64823 -0.62578 -0.61823 -0.61485 -0.61415 Alpha occ. eigenvalues -- -0.60835 -0.60292 -0.59848 -0.57737 -0.54702 Alpha occ. eigenvalues -- -0.53182 -0.52681 -0.51712 -0.51089 -0.49071 Alpha occ. eigenvalues -- -0.47577 -0.47214 -0.46741 -0.46298 -0.46045 Alpha occ. eigenvalues -- -0.45782 -0.45344 -0.44940 -0.44709 -0.44350 Alpha occ. eigenvalues -- -0.43305 -0.43007 -0.42578 -0.42317 -0.42031 Alpha occ. eigenvalues -- -0.41789 -0.40801 -0.40223 -0.39614 -0.39034 Alpha occ. eigenvalues -- -0.38974 -0.38378 -0.37560 -0.37318 -0.37046 Alpha occ. eigenvalues -- -0.36697 -0.35968 -0.35557 -0.35379 -0.35024 Alpha occ. eigenvalues -- -0.34367 -0.34209 -0.32493 -0.32095 -0.31381 Alpha occ. eigenvalues -- -0.29963 -0.29597 -0.27571 -0.26873 -0.26748 Alpha occ. eigenvalues -- -0.26629 -0.26363 -0.25610 -0.25141 -0.24627 Alpha occ. eigenvalues -- -0.22936 Alpha virt. eigenvalues -- -0.04210 -0.03235 -0.02984 -0.02786 -0.02453 Alpha virt. eigenvalues -- -0.02197 -0.01859 -0.01835 -0.00771 -0.00568 Alpha virt. eigenvalues -- 0.00403 0.00715 0.00794 0.01660 0.02036 Alpha virt. eigenvalues -- 0.02464 0.02656 0.03022 0.03542 0.03673 Alpha virt. eigenvalues -- 0.03789 0.04356 0.04488 0.04609 0.05032 Alpha virt. eigenvalues -- 0.05168 0.05351 0.05779 0.06097 0.06289 Alpha virt. eigenvalues -- 0.06634 0.06777 0.07341 0.07522 0.07641 Alpha virt. eigenvalues -- 0.08197 0.08471 0.08547 0.08764 0.08893 Alpha virt. eigenvalues -- 0.09068 0.09267 0.09533 0.09686 0.10048 Alpha virt. eigenvalues -- 0.10246 0.10360 0.10726 0.11175 0.11483 Alpha virt. eigenvalues -- 0.11661 0.11724 0.11841 0.12178 0.12351 Alpha virt. eigenvalues -- 0.12501 0.12985 0.13107 0.13271 0.13665 Alpha virt. eigenvalues -- 0.14067 0.14169 0.14246 0.14703 0.14915 Alpha virt. eigenvalues -- 0.15239 0.15378 0.15736 0.15864 0.16106 Alpha virt. eigenvalues -- 0.16284 0.16395 0.16536 0.16776 0.17163 Alpha virt. eigenvalues -- 0.17199 0.17311 0.17504 0.17788 0.17924 Alpha virt. eigenvalues -- 0.18109 0.18256 0.18650 0.18753 0.18962 Alpha virt. eigenvalues -- 0.19142 0.19315 0.19366 0.19605 0.19845 Alpha virt. eigenvalues -- 0.20017 0.20186 0.20245 0.20339 0.20431 Alpha virt. eigenvalues -- 0.20826 0.21081 0.21178 0.21306 0.21456 Alpha virt. eigenvalues -- 0.21575 0.21955 0.22044 0.22208 0.22239 Alpha virt. eigenvalues -- 0.22438 0.22762 0.23187 0.23342 0.23465 Alpha virt. eigenvalues -- 0.23685 0.23863 0.24153 0.24497 0.24568 Alpha virt. eigenvalues -- 0.24847 0.25122 0.25284 0.25572 0.25792 Alpha virt. eigenvalues -- 0.25860 0.25992 0.26303 0.26553 0.26667 Alpha virt. eigenvalues -- 0.27161 0.27324 0.27391 0.27661 0.27975 Alpha virt. eigenvalues -- 0.28069 0.28373 0.28560 0.28709 0.28882 Alpha virt. eigenvalues -- 0.29080 0.29302 0.29490 0.29781 0.30132 Alpha virt. eigenvalues -- 0.30228 0.30384 0.30772 0.31067 0.31281 Alpha virt. eigenvalues -- 0.31385 0.31872 0.32112 0.32317 0.32523 Alpha virt. eigenvalues -- 0.32922 0.33230 0.33408 0.33665 0.33893 Alpha virt. eigenvalues -- 0.34260 0.34676 0.34811 0.35193 0.35436 Alpha virt. eigenvalues -- 0.35592 0.36340 0.36658 0.37055 0.37287 Alpha virt. eigenvalues -- 0.37870 0.38041 0.38119 0.38644 0.38834 Alpha virt. eigenvalues -- 0.39020 0.39800 0.40708 0.41101 0.41433 Alpha virt. eigenvalues -- 0.41730 0.42283 0.43152 0.43410 0.43869 Alpha virt. eigenvalues -- 0.43924 0.44505 0.45147 0.45941 0.46579 Alpha virt. eigenvalues -- 0.46842 0.47397 0.47778 0.48247 0.48737 Alpha virt. eigenvalues -- 0.49363 0.49461 0.49987 0.50259 0.50916 Alpha virt. eigenvalues -- 0.51194 0.51366 0.51590 0.51814 0.52020 Alpha virt. eigenvalues -- 0.52326 0.52416 0.52851 0.53005 0.53155 Alpha virt. eigenvalues -- 0.53445 0.53844 0.54408 0.54702 0.54891 Alpha virt. eigenvalues -- 0.55062 0.55758 0.55913 0.56070 0.56987 Alpha virt. eigenvalues -- 0.57485 0.57972 0.58036 0.58369 0.58492 Alpha virt. eigenvalues -- 0.58859 0.59127 0.59534 0.59994 0.60218 Alpha virt. eigenvalues -- 0.60534 0.60680 0.60902 0.61373 0.61415 Alpha virt. eigenvalues -- 0.61495 0.62326 0.62385 0.62792 0.63171 Alpha virt. eigenvalues -- 0.63228 0.63677 0.64150 0.64423 0.64484 Alpha virt. eigenvalues -- 0.64804 0.64924 0.65024 0.65483 0.65534 Alpha virt. eigenvalues -- 0.65941 0.66013 0.66516 0.66650 0.66766 Alpha virt. eigenvalues -- 0.66968 0.67463 0.67744 0.67928 0.68118 Alpha virt. eigenvalues -- 0.68670 0.68768 0.69322 0.69394 0.69733 Alpha virt. eigenvalues -- 0.69976 0.70397 0.70744 0.70974 0.71100 Alpha virt. eigenvalues -- 0.71766 0.71863 0.72014 0.72318 0.72580 Alpha virt. eigenvalues -- 0.72754 0.73066 0.73441 0.73692 0.74237 Alpha virt. eigenvalues -- 0.74528 0.74717 0.75261 0.75418 0.75966 Alpha virt. eigenvalues -- 0.76210 0.76471 0.76981 0.77296 0.77530 Alpha virt. eigenvalues -- 0.77789 0.78386 0.78535 0.78627 0.78883 Alpha virt. eigenvalues -- 0.78909 0.79636 0.79931 0.80032 0.80108 Alpha virt. eigenvalues -- 0.80233 0.80724 0.81093 0.81182 0.81515 Alpha virt. eigenvalues -- 0.81823 0.81903 0.82101 0.82613 0.82925 Alpha virt. eigenvalues -- 0.83118 0.83201 0.83443 0.83691 0.83971 Alpha virt. eigenvalues -- 0.84227 0.84518 0.85182 0.85370 0.85530 Alpha virt. eigenvalues -- 0.85784 0.86320 0.86724 0.86968 0.87362 Alpha virt. eigenvalues -- 0.88009 0.88184 0.88485 0.88667 0.89265 Alpha virt. eigenvalues -- 0.90097 0.90249 0.90637 0.91515 0.91946 Alpha virt. eigenvalues -- 0.92115 0.92749 0.93269 0.93861 0.94073 Alpha virt. eigenvalues -- 0.94648 0.95613 0.95769 0.96077 0.97554 Alpha virt. eigenvalues -- 0.97711 0.98499 0.98870 0.99297 0.99638 Alpha virt. eigenvalues -- 1.00965 1.01295 1.02037 1.02986 1.03799 Alpha virt. eigenvalues -- 1.03960 1.04604 1.05419 1.05593 1.06041 Alpha virt. eigenvalues -- 1.07490 1.07794 1.08399 1.09243 1.09620 Alpha virt. eigenvalues -- 1.09841 1.10615 1.11015 1.11341 1.12482 Alpha virt. eigenvalues -- 1.13153 1.13591 1.14871 1.15904 1.16376 Alpha virt. eigenvalues -- 1.16749 1.17219 1.17658 1.17811 1.18229 Alpha virt. eigenvalues -- 1.18695 1.19011 1.20148 1.20675 1.20985 Alpha virt. eigenvalues -- 1.21293 1.22004 1.22978 1.23698 1.24100 Alpha virt. eigenvalues -- 1.24228 1.24755 1.25003 1.25750 1.25985 Alpha virt. eigenvalues -- 1.26781 1.26944 1.27566 1.28438 1.28780 Alpha virt. eigenvalues -- 1.29516 1.30203 1.30377 1.30955 1.31190 Alpha virt. eigenvalues -- 1.31889 1.32662 1.32788 1.32916 1.33312 Alpha virt. eigenvalues -- 1.33736 1.34031 1.34448 1.34992 1.35306 Alpha virt. eigenvalues -- 1.35583 1.36154 1.36168 1.36519 1.36818 Alpha virt. eigenvalues -- 1.37032 1.37734 1.37956 1.38377 1.38742 Alpha virt. eigenvalues -- 1.38786 1.39206 1.39992 1.40376 1.40944 Alpha virt. eigenvalues -- 1.41420 1.41518 1.42906 1.43093 1.44341 Alpha virt. eigenvalues -- 1.45090 1.45532 1.46526 1.46821 1.47721 Alpha virt. eigenvalues -- 1.48767 1.49453 1.49787 1.49968 1.50587 Alpha virt. eigenvalues -- 1.51836 1.52278 1.52918 1.53149 1.54560 Alpha virt. eigenvalues -- 1.54866 1.55468 1.56156 1.56685 1.57030 Alpha virt. eigenvalues -- 1.57386 1.57565 1.57853 1.58119 1.58372 Alpha virt. eigenvalues -- 1.59276 1.59483 1.59967 1.60774 1.60945 Alpha virt. eigenvalues -- 1.61727 1.62161 1.62788 1.63050 1.63580 Alpha virt. eigenvalues -- 1.65131 1.65773 1.66182 1.67023 1.67317 Alpha virt. eigenvalues -- 1.68319 1.68918 1.69627 1.69731 1.70367 Alpha virt. eigenvalues -- 1.71838 1.72197 1.73401 1.74541 1.75367 Alpha virt. eigenvalues -- 1.77142 1.77780 1.78721 1.79978 1.80843 Alpha virt. eigenvalues -- 1.81296 1.82103 1.82500 1.83784 1.85671 Alpha virt. eigenvalues -- 1.86342 1.86635 1.87219 1.87806 1.87839 Alpha virt. eigenvalues -- 1.89394 1.90028 1.91167 1.91622 1.92531 Alpha virt. eigenvalues -- 1.93299 1.93957 1.95018 1.96230 1.97103 Alpha virt. eigenvalues -- 1.98674 1.99676 1.99949 2.00394 2.00653 Alpha virt. eigenvalues -- 2.02219 2.03009 2.03924 2.05024 2.05403 Alpha virt. eigenvalues -- 2.06407 2.07783 2.09552 2.11147 2.12728 Alpha virt. eigenvalues -- 2.14378 2.14812 2.15910 2.16851 2.17940 Alpha virt. eigenvalues -- 2.19960 2.20696 2.23031 2.23971 2.24969 Alpha virt. eigenvalues -- 2.25795 2.26510 2.26980 2.27635 2.28760 Alpha virt. eigenvalues -- 2.29476 2.31039 2.31905 2.33279 2.34139 Alpha virt. eigenvalues -- 2.34756 2.35122 2.36217 2.38106 2.38593 Alpha virt. eigenvalues -- 2.39031 2.39064 2.39920 2.41591 2.42744 Alpha virt. eigenvalues -- 2.44846 2.44998 2.46248 2.47166 2.47983 Alpha virt. eigenvalues -- 2.49317 2.49955 2.51555 2.52884 2.53408 Alpha virt. eigenvalues -- 2.54781 2.55907 2.57311 2.58075 2.59076 Alpha virt. eigenvalues -- 2.60202 2.61828 2.62463 2.65800 2.66033 Alpha virt. eigenvalues -- 2.66706 2.67081 2.67311 2.67399 2.69138 Alpha virt. eigenvalues -- 2.70101 2.71403 2.72411 2.72964 2.73578 Alpha virt. eigenvalues -- 2.73997 2.74720 2.75195 2.75833 2.76108 Alpha virt. eigenvalues -- 2.76799 2.76973 2.77587 2.78085 2.78297 Alpha virt. eigenvalues -- 2.78811 2.79431 2.80460 2.81477 2.81831 Alpha virt. eigenvalues -- 2.81968 2.84502 2.84980 2.85277 2.85399 Alpha virt. eigenvalues -- 2.85560 2.85976 2.86252 2.86534 2.87202 Alpha virt. eigenvalues -- 2.87397 2.88974 2.90143 2.90622 2.91713 Alpha virt. eigenvalues -- 2.92082 2.92671 2.93176 2.93904 2.94547 Alpha virt. eigenvalues -- 2.94839 2.95151 2.95708 2.97368 2.97552 Alpha virt. eigenvalues -- 2.97795 2.98879 2.99390 3.00517 3.01755 Alpha virt. eigenvalues -- 3.02163 3.02693 3.03465 3.05851 3.06655 Alpha virt. eigenvalues -- 3.08880 3.09032 3.10867 3.12578 3.12645 Alpha virt. eigenvalues -- 3.13182 3.13645 3.13955 3.14172 3.14617 Alpha virt. eigenvalues -- 3.14837 3.15606 3.16381 3.17819 3.18379 Alpha virt. eigenvalues -- 3.18924 3.19903 3.21564 3.21956 3.22336 Alpha virt. eigenvalues -- 3.22728 3.23199 3.23591 3.23940 3.25060 Alpha virt. eigenvalues -- 3.26046 3.26186 3.27043 3.28231 3.28612 Alpha virt. eigenvalues -- 3.29343 3.29517 3.30123 3.31459 3.31965 Alpha virt. eigenvalues -- 3.32430 3.32844 3.33189 3.33770 3.34832 Alpha virt. eigenvalues -- 3.34943 3.35585 3.35826 3.36063 3.36747 Alpha virt. eigenvalues -- 3.37302 3.37682 3.37927 3.38386 3.38970 Alpha virt. eigenvalues -- 3.39375 3.39588 3.40595 3.41245 3.41533 Alpha virt. eigenvalues -- 3.42127 3.42680 3.43339 3.43760 3.45077 Alpha virt. eigenvalues -- 3.45676 3.46218 3.47177 3.48125 3.49152 Alpha virt. eigenvalues -- 3.49487 3.50056 3.50650 3.51119 3.52119 Alpha virt. eigenvalues -- 3.52252 3.52698 3.53528 3.54056 3.54424 Alpha virt. eigenvalues -- 3.54735 3.55223 3.56788 3.57391 3.57486 Alpha virt. eigenvalues -- 3.58059 3.58434 3.59156 3.59445 3.59732 Alpha virt. eigenvalues -- 3.60108 3.60410 3.60634 3.60708 3.61288 Alpha virt. eigenvalues -- 3.62239 3.62506 3.62705 3.63663 3.64338 Alpha virt. eigenvalues -- 3.64599 3.65250 3.66153 3.66614 3.66935 Alpha virt. eigenvalues -- 3.67412 3.67969 3.68660 3.69320 3.69918 Alpha virt. eigenvalues -- 3.70225 3.70646 3.72028 3.72419 3.73026 Alpha virt. eigenvalues -- 3.73551 3.74458 3.74568 3.75167 3.75664 Alpha virt. eigenvalues -- 3.76495 3.77283 3.77566 3.77779 3.78392 Alpha virt. eigenvalues -- 3.78577 3.79183 3.79257 3.79458 3.80009 Alpha virt. eigenvalues -- 3.80434 3.81342 3.81671 3.82872 3.85476 Alpha virt. eigenvalues -- 3.85672 3.85853 3.87059 3.87636 3.88384 Alpha virt. eigenvalues -- 3.89199 3.89675 3.90411 3.90846 3.91707 Alpha virt. eigenvalues -- 3.92155 3.92562 3.93723 3.93757 3.93820 Alpha virt. eigenvalues -- 3.94854 3.95067 3.95416 3.95798 3.96222 Alpha virt. eigenvalues -- 3.97035 3.97067 3.97581 3.98123 3.99143 Alpha virt. eigenvalues -- 3.99824 4.00555 4.01291 4.02430 4.03397 Alpha virt. eigenvalues -- 4.04066 4.04713 4.05548 4.07302 4.08828 Alpha virt. eigenvalues -- 4.11145 4.12739 4.14094 4.15265 4.16692 Alpha virt. eigenvalues -- 4.19165 4.23001 4.24133 4.25490 4.27988 Alpha virt. eigenvalues -- 4.29269 4.30450 4.33844 4.35791 4.46699 Alpha virt. eigenvalues -- 4.47567 4.48719 4.50309 4.51257 4.53900 Alpha virt. eigenvalues -- 4.54623 4.54949 4.59080 4.60478 4.64294 Alpha virt. eigenvalues -- 4.65559 4.66671 4.69718 4.79448 4.82179 Alpha virt. eigenvalues -- 4.84267 4.84634 4.85559 4.86110 4.86374 Alpha virt. eigenvalues -- 4.88763 5.27766 5.27823 5.28792 5.29100 Alpha virt. eigenvalues -- 5.34939 5.47595 5.75245 6.22294 6.25734 Alpha virt. eigenvalues -- 6.26255 6.42075 6.44767 6.99425 7.04655 Alpha virt. eigenvalues -- 7.12004 7.19425 7.20622 7.47759 7.58761 Alpha virt. eigenvalues -- 7.70388 7.83796 7.88846 14.47015 14.58061 Alpha virt. eigenvalues -- 14.62372 23.66672 23.71344 23.73832 23.76229 Alpha virt. eigenvalues -- 23.90438 24.00143 24.00491 24.00738 24.01472 Alpha virt. eigenvalues -- 24.01783 24.01960 24.02773 24.03019 24.04665 Alpha virt. eigenvalues -- 24.06508 24.07248 24.09382 24.10340 24.10895 Alpha virt. eigenvalues -- 24.11320 24.12236 24.12533 24.12955 24.13290 Alpha virt. eigenvalues -- 24.13851 24.14068 24.15028 24.20221 48.13331 Alpha virt. eigenvalues -- 50.15720 163.99774 289.79506 289.91360 290.11195 Alpha virt. eigenvalues -- 1020.97752 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.653963 2 O -0.222653 3 C 0.416550 4 C 0.140139 5 C -0.658861 6 H 0.129295 7 H 0.144082 8 H 0.137650 9 H 0.127666 10 C 0.450952 11 C -0.357229 12 C 0.152400 13 C -0.442247 14 C -0.270387 15 C -0.294297 16 H 0.117257 17 H 0.107576 18 H 0.128713 19 Br -0.067695 20 H 0.167404 21 C -0.578478 22 H 0.147168 23 H 0.143305 24 H 0.150941 25 C 1.152638 26 C -0.296095 27 C -0.494440 28 C -0.123050 29 C -0.401903 30 C -0.317392 31 H 0.146224 32 H 0.102645 33 H 0.103308 34 H 0.106052 35 H 0.130612 36 C 0.777477 37 C -0.277554 38 C -0.534889 39 C -0.097163 40 C -0.354526 41 C -0.386424 42 H 0.133930 43 H 0.096340 44 H 0.097837 45 H 0.096727 46 H 0.128691 47 C 0.387753 48 C -0.223383 49 C -0.273113 50 C 0.015212 51 C -0.459152 52 C -0.262828 53 H 0.141263 54 H 0.103634 55 H 0.104450 56 H 0.103562 57 H 0.150341 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.653963 2 O -0.222653 3 C 0.416550 4 C 0.267805 5 C -0.247835 10 C 0.450952 11 C -0.189825 12 C 0.152400 13 C -0.313534 14 C -0.162811 15 C -0.177040 19 Br -0.067695 21 C -0.137064 25 C 1.152638 26 C -0.165483 27 C -0.388388 28 C -0.019742 29 C -0.299258 30 C -0.171168 36 C 0.777477 37 C -0.148862 38 C -0.438161 39 C 0.000674 40 C -0.258185 41 C -0.252494 47 C 0.387753 48 C -0.073042 49 C -0.169551 50 C 0.119662 51 C -0.355518 52 C -0.121565 Electronic spatial extent (au): = 15027.2535 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9613 Y= -3.6220 Z= 1.3153 Tot= 4.8599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.6867 YY= -191.3808 ZZ= -195.4996 XY= -2.4226 XZ= 0.4562 YZ= -0.1132 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1643 YY= 3.1416 ZZ= -0.9772 XY= -2.4226 XZ= 0.4562 YZ= -0.1132 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.3937 YYY= 14.4624 ZZZ= 21.1533 XYY= 54.6389 XXY= -57.3946 XXZ= 6.2652 XZZ= 28.1099 YZZ= 37.2522 YYZ= -10.6775 XYZ= 14.3120 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10869.6010 YYYY= -4477.3834 ZZZZ= -3323.4524 XXXY= 255.3869 XXXZ= 112.8821 YYYX= 78.7618 YYYZ= -96.9882 ZZZX= -89.0531 ZZZY= 28.5292 XXYY= -2423.2115 XXZZ= -2479.0072 YYZZ= -1360.4956 XXYZ= -22.5959 YYXZ= -17.9008 ZZXY= 105.9467 N-N= 3.782394394184D+03 E-N=-1.722018035807D+04 KE= 4.065247751708D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 15 0.002420436 0.000220067 -0.001021871 2 8 -0.001058429 -0.000221585 0.000536139 3 6 0.000575376 0.000431283 0.000004152 4 6 -0.000301764 -0.000090750 -0.000083082 5 6 0.000259883 -0.000060910 -0.000182843 6 1 -0.000099024 0.000247912 0.000015592 7 1 -0.000237627 -0.000129353 0.000135859 8 1 0.000036730 0.000194767 0.000075058 9 1 -0.000033973 -0.000306742 0.000087116 10 6 -0.000114466 0.000123161 -0.000102036 11 6 -0.000815483 -0.000117823 0.000094681 12 6 0.001442033 0.001315919 -0.000773942 13 6 -0.000558696 -0.000953400 0.000645851 14 6 0.000634897 0.000073186 0.000078309 15 6 0.000285182 0.000459904 -0.000358899 16 1 -0.000005962 -0.000166361 0.000118073 17 1 -0.000153633 -0.000021816 -0.000011192 18 1 0.000351753 0.000024130 0.000032551 19 35 -0.000998839 -0.000743943 0.000487139 20 1 0.000007708 -0.000162875 -0.000147523 21 6 0.000319107 -0.000063246 0.000093693 22 1 -0.000088505 0.000051169 0.000149330 23 1 -0.000114993 -0.000022799 -0.000134302 24 1 0.000070748 -0.000087916 0.000023661 25 6 -0.000346092 0.000134919 0.000134721 26 6 -0.000053745 0.000282691 0.000196478 27 6 -0.000289382 -0.000485591 0.000565165 28 6 -0.000022170 -0.000640290 -0.000273204 29 6 0.000215028 0.000104970 -0.000649773 30 6 0.000024234 0.000707135 -0.000022430 31 1 0.000107397 -0.000240662 -0.000057407 32 1 0.000002469 0.000044763 0.000074362 33 1 -0.000001402 0.000013295 0.000003802 34 1 -0.000011379 -0.000083350 -0.000039627 35 1 0.000052934 -0.000174229 0.000121312 36 6 0.000111656 -0.000065332 0.000277658 37 6 0.000193930 -0.000129711 -0.000109840 38 6 -0.000267073 0.000202590 0.000767758 39 6 -0.000848472 0.000131407 0.000067030 40 6 -0.000291607 -0.000240799 -0.000734446 41 6 0.000272355 -0.000116378 -0.000031949 42 1 0.000030061 0.000086086 -0.000082357 43 1 -0.000058135 0.000032853 -0.000034690 44 1 -0.000014085 0.000027695 -0.000005560 45 1 -0.000073519 0.000064168 0.000010042 46 1 -0.000146427 0.000205532 -0.000027844 47 6 -0.000425746 -0.000129582 0.000113492 48 6 -0.000236285 -0.000273830 0.000165305 49 6 -0.000771585 0.000561029 0.000195940 50 6 0.000212302 0.000423566 -0.000414531 51 6 0.000524827 -0.000106795 -0.000321575 52 6 0.000221804 -0.000814361 0.000431353 53 1 0.000032011 0.000225706 -0.000266375 54 1 -0.000087596 -0.000072590 0.000089843 55 1 -0.000018567 -0.000034966 0.000049189 56 1 0.000035089 0.000033281 0.000002455 57 1 0.000104710 0.000334800 0.000044191 ------------------------------------------------------------------- Cartesian Forces: Max 0.002420436 RMS 0.000401359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334680 RMS 0.000221170 Search for a local minimum. Step number 1 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00324 0.00434 0.00462 Eigenvalues --- 0.00468 0.00481 0.00856 0.01194 0.01210 Eigenvalues --- 0.01325 0.01462 0.02109 0.02111 0.02132 Eigenvalues --- 0.02145 0.02146 0.02151 0.02157 0.02158 Eigenvalues --- 0.02168 0.02175 0.02177 0.02178 0.02189 Eigenvalues --- 0.02192 0.02198 0.02203 0.02204 0.02207 Eigenvalues --- 0.02211 0.02213 0.02213 0.02214 0.02215 Eigenvalues --- 0.02215 0.02217 0.02217 0.02219 0.02222 Eigenvalues --- 0.02225 0.02242 0.02254 0.02269 0.02508 Eigenvalues --- 0.03612 0.03956 0.04432 0.05368 0.05381 Eigenvalues --- 0.05537 0.05594 0.05634 0.05845 0.07366 Eigenvalues --- 0.09413 0.09470 0.09809 0.12881 0.13933 Eigenvalues --- 0.14374 0.15398 0.15996 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17190 0.17834 0.18382 Eigenvalues --- 0.20926 0.21994 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22211 0.23437 Eigenvalues --- 0.23456 0.23470 0.23473 0.23501 0.24922 Eigenvalues --- 0.24974 0.24980 0.24994 0.25000 0.25295 Eigenvalues --- 0.29110 0.30128 0.30217 0.33882 0.34303 Eigenvalues --- 0.34514 0.34604 0.34617 0.34649 0.34744 Eigenvalues --- 0.34777 0.34828 0.35484 0.35503 0.35527 Eigenvalues --- 0.35536 0.35537 0.35554 0.35563 0.35564 Eigenvalues --- 0.35566 0.35578 0.35597 0.35644 0.35647 Eigenvalues --- 0.35765 0.35765 0.35833 0.35878 0.35999 Eigenvalues --- 0.36044 0.42195 0.42226 0.42333 0.42393 Eigenvalues --- 0.42420 0.42551 0.42663 0.42828 0.45970 Eigenvalues --- 0.46038 0.46393 0.46535 0.46568 0.46587 Eigenvalues --- 0.46787 0.46801 0.46953 0.47058 0.47115 Eigenvalues --- 0.47280 0.47334 0.47409 0.47651 0.47847 RFO step: Lambda=-1.19229409D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02448588 RMS(Int)= 0.00028186 Iteration 2 RMS(Cart)= 0.00046606 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19326 0.00065 0.00000 0.00201 0.00201 3.19527 R2 3.79543 -0.00014 0.00000 -0.00185 -0.00185 3.79358 R3 3.50577 0.00029 0.00000 0.00128 0.00128 3.50705 R4 3.63491 0.00111 0.00000 0.00604 0.00604 3.64096 R5 3.54560 -0.00000 0.00000 -0.00002 -0.00002 3.54558 R6 2.75207 0.00066 0.00000 0.00211 0.00211 2.75418 R7 2.91503 0.00003 0.00000 -0.00008 -0.00008 2.91495 R8 2.87708 0.00017 0.00000 0.00057 0.00057 2.87766 R9 2.89774 -0.00001 0.00000 -0.00002 -0.00002 2.89772 R10 2.87533 -0.00023 0.00000 -0.00077 -0.00077 2.87455 R11 2.06092 -0.00030 0.00000 -0.00085 -0.00085 2.06007 R12 2.06821 -0.00007 0.00000 -0.00021 -0.00021 2.06800 R13 2.06038 0.00024 0.00000 0.00070 0.00070 2.06107 R14 2.06472 -0.00007 0.00000 -0.00020 -0.00020 2.06451 R15 2.63550 0.00042 0.00000 0.00088 0.00088 2.63639 R16 2.64230 0.00048 0.00000 0.00105 0.00105 2.64335 R17 2.62298 0.00022 0.00000 0.00045 0.00045 2.62343 R18 2.04013 0.00001 0.00000 0.00002 0.00002 2.04015 R19 2.61726 0.00029 0.00000 0.00060 0.00060 2.61786 R20 3.63320 0.00133 0.00000 0.00776 0.00776 3.64096 R21 2.63034 0.00049 0.00000 0.00105 0.00105 2.63138 R22 2.04344 0.00008 0.00000 0.00022 0.00022 2.04366 R23 2.62327 0.00046 0.00000 0.00097 0.00097 2.62424 R24 2.04769 -0.00015 0.00000 -0.00041 -0.00041 2.04728 R25 2.04637 -0.00014 0.00000 -0.00039 -0.00039 2.04598 R26 2.06301 0.00018 0.00000 0.00051 0.00051 2.06353 R27 2.06248 -0.00014 0.00000 -0.00041 -0.00041 2.06207 R28 2.06323 -0.00010 0.00000 -0.00028 -0.00028 2.06295 R29 2.64035 0.00059 0.00000 0.00127 0.00127 2.64162 R30 2.63674 0.00034 0.00000 0.00071 0.00071 2.63745 R31 2.62660 0.00061 0.00000 0.00131 0.00131 2.62792 R32 2.04642 0.00008 0.00000 0.00023 0.00023 2.04666 R33 2.62892 0.00062 0.00000 0.00136 0.00136 2.63028 R34 2.04765 0.00005 0.00000 0.00013 0.00013 2.04779 R35 2.62641 0.00068 0.00000 0.00144 0.00144 2.62785 R36 2.04747 -0.00001 0.00000 -0.00004 -0.00004 2.04743 R37 2.63168 0.00048 0.00000 0.00100 0.00100 2.63268 R38 2.04827 -0.00008 0.00000 -0.00021 -0.00021 2.04806 R39 2.04450 -0.00013 0.00000 -0.00035 -0.00035 2.04415 R40 2.64408 0.00055 0.00000 0.00117 0.00117 2.64525 R41 2.64497 0.00053 0.00000 0.00114 0.00114 2.64611 R42 2.63462 0.00078 0.00000 0.00167 0.00167 2.63629 R43 2.04083 -0.00005 0.00000 -0.00015 -0.00015 2.04068 R44 2.62469 0.00065 0.00000 0.00140 0.00140 2.62609 R45 2.04897 0.00006 0.00000 0.00018 0.00018 2.04915 R46 2.62960 0.00074 0.00000 0.00161 0.00161 2.63121 R47 2.04813 0.00002 0.00000 0.00005 0.00005 2.04818 R48 2.62646 0.00079 0.00000 0.00167 0.00167 2.62813 R49 2.04865 0.00005 0.00000 0.00015 0.00015 2.04880 R50 2.04716 0.00005 0.00000 0.00015 0.00015 2.04731 R51 2.64026 0.00061 0.00000 0.00132 0.00132 2.64158 R52 2.64796 0.00030 0.00000 0.00062 0.00062 2.64858 R53 2.63178 0.00043 0.00000 0.00094 0.00094 2.63272 R54 2.04272 -0.00005 0.00000 -0.00013 -0.00013 2.04259 R55 2.62406 0.00066 0.00000 0.00142 0.00142 2.62548 R56 2.04785 0.00001 0.00000 0.00001 0.00001 2.04787 R57 2.63053 0.00063 0.00000 0.00135 0.00135 2.63188 R58 2.04770 -0.00006 0.00000 -0.00017 -0.00017 2.04753 R59 2.62480 0.00041 0.00000 0.00085 0.00085 2.62565 R60 2.04811 -0.00012 0.00000 -0.00035 -0.00035 2.04777 R61 2.04450 -0.00015 0.00000 -0.00043 -0.00043 2.04407 A1 1.29713 0.00006 0.00000 0.00055 0.00055 1.29767 A2 2.07331 -0.00011 0.00000 -0.00109 -0.00109 2.07222 A3 1.52671 0.00005 0.00000 -0.00024 -0.00024 1.52648 A4 2.26613 0.00004 0.00000 0.00037 0.00037 2.26650 A5 1.69879 0.00009 0.00000 0.00210 0.00210 1.70089 A6 2.81806 0.00011 0.00000 0.00013 0.00013 2.81819 A7 1.64903 0.00008 0.00000 0.00160 0.00159 1.65063 A8 1.64857 -0.00018 0.00000 -0.00180 -0.00180 1.64677 A9 1.93748 0.00010 0.00000 0.00124 0.00123 1.93872 A10 1.65069 -0.00015 0.00000 -0.00247 -0.00247 1.64823 A11 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D144 0.00106 0.00000 0.00000 0.00019 0.00019 0.00126 D145 0.00141 0.00000 0.00000 0.00051 0.00051 0.00192 D146 3.14141 0.00005 0.00000 0.00262 0.00261 -3.13916 D147 -3.13738 -0.00003 0.00000 -0.00103 -0.00103 -3.13841 D148 0.00262 0.00002 0.00000 0.00107 0.00107 0.00369 D149 3.07343 -0.00002 0.00000 -0.00088 -0.00088 3.07255 D150 -0.07008 0.00010 0.00000 0.00437 0.00437 -0.06571 D151 0.00771 0.00001 0.00000 0.00089 0.00089 0.00859 D152 -3.13581 0.00013 0.00000 0.00613 0.00614 -3.12967 D153 -3.10724 -0.00001 0.00000 0.00028 0.00028 -3.10695 D154 0.03070 0.00004 0.00000 0.00250 0.00250 0.03319 D155 -0.04050 -0.00002 0.00000 -0.00139 -0.00139 -0.04189 D156 3.09744 0.00002 0.00000 0.00082 0.00083 3.09826 D157 0.02405 0.00000 0.00000 0.00004 0.00004 0.02409 D158 -3.12726 0.00004 0.00000 0.00189 0.00188 -3.12537 D159 -3.11564 -0.00011 0.00000 -0.00516 -0.00515 -3.12079 D160 0.01624 -0.00007 0.00000 -0.00331 -0.00331 0.01293 D161 -0.02338 -0.00001 0.00000 -0.00049 -0.00049 -0.02387 D162 3.12607 0.00001 0.00000 0.00029 0.00029 3.12636 D163 3.12799 -0.00005 0.00000 -0.00235 -0.00235 3.12564 D164 -0.00574 -0.00003 0.00000 -0.00157 -0.00157 -0.00731 D165 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 -0.00905 D166 -3.13547 -0.00001 0.00000 -0.00026 -0.00026 -3.13573 D167 3.12470 -0.00002 0.00000 -0.00078 -0.00078 3.12392 D168 -0.00173 -0.00002 0.00000 -0.00104 -0.00104 -0.00276 D169 0.04167 0.00002 0.00000 0.00096 0.00096 0.04263 D170 -3.09633 -0.00003 0.00000 -0.00122 -0.00122 -3.09754 D171 -3.11502 0.00003 0.00000 0.00123 0.00123 -3.11379 D172 0.03017 -0.00002 0.00000 -0.00096 -0.00095 0.02922 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.132782 0.001800 NO RMS Displacement 0.024522 0.001200 NO Predicted change in Energy=-6.067111D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 -1.297778 -0.204555 -0.088545 2 8 0 0.011036 -0.240372 -1.158470 3 6 0 0.503925 -1.601687 -0.991017 4 6 0 -0.466522 -2.018329 0.133273 5 6 0 0.090706 -2.462208 1.477280 6 1 0 0.604483 -3.425317 1.399602 7 1 0 0.797220 -1.745112 1.897019 8 1 0 -0.714605 -2.588154 2.204709 9 1 0 -1.146279 -2.785288 -0.238362 10 6 0 1.991449 -1.584999 -0.665619 11 6 0 2.704357 -0.386816 -0.615914 12 6 0 4.066841 -0.405229 -0.350286 13 6 0 4.757335 -1.586306 -0.132657 14 6 0 4.045674 -2.781728 -0.191581 15 6 0 2.682728 -2.783144 -0.457719 16 1 0 2.156430 -3.728265 -0.502007 17 1 0 4.565529 -3.718122 -0.028429 18 1 0 5.818942 -1.581469 0.073538 19 35 0 5.024582 1.265521 -0.290749 20 1 0 2.193230 0.546752 -0.796862 21 6 0 0.262704 -2.351117 -2.306881 22 1 0 0.820096 -1.883603 -3.121220 23 1 0 0.578472 -3.392681 -2.228441 24 1 0 -0.800098 -2.333768 -2.555649 25 6 0 -1.018133 0.401839 1.643007 26 6 0 0.148716 1.133206 1.883094 27 6 0 0.451913 1.591598 3.160517 28 6 0 -0.414412 1.335006 4.219281 29 6 0 -1.582881 0.617313 3.988275 30 6 0 -1.880980 0.149053 2.710485 31 1 0 -2.801082 -0.398697 2.557218 32 1 0 -2.270240 0.420200 4.802691 33 1 0 -0.182409 1.695319 5.214381 34 1 0 1.363349 2.153990 3.325691 35 1 0 0.826065 1.356336 1.067989 36 6 0 -1.712872 1.541392 -0.789675 37 6 0 -1.273655 2.013284 -2.032196 38 6 0 -1.648831 3.271328 -2.504185 39 6 0 -2.476832 4.089264 -1.744864 40 6 0 -2.928972 3.635653 -0.508534 41 6 0 -2.550401 2.380446 -0.044517 42 1 0 -2.921180 2.056105 0.920396 43 1 0 -3.576548 4.259877 0.096805 44 1 0 -2.767250 5.067676 -2.109695 45 1 0 -1.289439 3.608625 -3.470056 46 1 0 -0.632007 1.394912 -2.642157 47 6 0 -3.041646 -0.863940 -0.299273 48 6 0 -3.862821 -0.443203 -1.349354 49 6 0 -5.124977 -1.000848 -1.541537 50 6 0 -5.602328 -1.971013 -0.669078 51 6 0 -4.796734 -2.401667 0.382230 52 6 0 -3.523154 -1.871459 0.547755 53 1 0 -2.904915 -2.254943 1.348219 54 1 0 -5.154424 -3.161641 1.066888 55 1 0 -6.589409 -2.395275 -0.809280 56 1 0 -5.735474 -0.667345 -2.372467 57 1 0 -3.521628 0.323824 -2.030223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1764263 0.0812695 0.0757733 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3779.1735405212 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.48D-06 NBF= 1027 NBsUse= 1017 1.00D-06 EigRej= 9.91D-07 NBFU= 1017 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409569/Gau-111591.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999978 0.006523 0.000056 -0.000856 Ang= 0.75 deg. ExpMin= 3.48D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47235072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3630 1635. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3815. Iteration 1 A^-1*A deviation from orthogonality is 7.02D-15 for 1886 1854. Error on total polarization charges = 0.02351 SCF Done: E(RB3LYP) = -4073.67400245 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0021 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 15 0.001179808 0.000034857 -0.000473854 2 8 -0.000678447 -0.000129079 0.000415293 3 6 0.000494894 0.000120923 0.000065148 4 6 -0.000494370 0.000174907 -0.000235272 5 6 -0.000018012 -0.000211522 -0.000117093 6 1 -0.000042798 0.000066929 0.000012280 7 1 -0.000034145 -0.000000437 0.000024280 8 1 0.000000647 0.000123771 0.000039658 9 1 -0.000011194 0.000132872 -0.000353057 10 6 -0.000158886 -0.000014150 0.000059798 11 6 -0.000231460 -0.000176513 0.000074039 12 6 0.000634434 0.000461211 -0.000288249 13 6 -0.000503198 -0.000377735 0.000199615 14 6 0.000046454 0.000144381 -0.000131679 15 6 0.000006147 0.000028484 -0.000022796 16 1 0.000014101 -0.000067529 0.000019336 17 1 -0.000006351 -0.000009716 -0.000013698 18 1 0.000057550 0.000064815 -0.000028648 19 35 -0.000072395 -0.000045898 0.000035053 20 1 0.000010928 -0.000029904 -0.000009385 21 6 -0.000069603 -0.000003545 0.000028315 22 1 0.000013081 0.000005592 -0.000015906 23 1 -0.000046854 0.000003629 -0.000057330 24 1 0.000012796 0.000022206 -0.000001871 25 6 -0.000013799 -0.000178724 0.000070053 26 6 0.000072322 0.000131012 -0.000052110 27 6 0.000021974 0.000038124 0.000042771 28 6 0.000017405 0.000004321 -0.000041049 29 6 -0.000044204 -0.000051839 0.000011300 30 6 -0.000021386 -0.000084931 0.000028301 31 1 -0.000249088 -0.000439360 -0.000037832 32 1 -0.000006464 0.000010398 0.000010558 33 1 -0.000010860 0.000017608 -0.000002159 34 1 -0.000002529 0.000026974 -0.000024019 35 1 -0.000009030 -0.000005416 -0.000000113 36 6 -0.000317941 0.000324761 0.000046871 37 6 0.000040642 -0.000095043 -0.000304262 38 6 0.000109410 0.000075552 0.000086151 39 6 -0.000017687 -0.000008755 -0.000026604 40 6 0.000012018 0.000048703 -0.000011087 41 6 0.000082776 0.000263430 -0.000049272 42 1 -0.000078589 0.000004659 -0.000003481 43 1 0.000020687 -0.000002817 0.000012252 44 1 0.000017515 -0.000029878 0.000012586 45 1 0.000025201 -0.000010432 -0.000005932 46 1 0.000065799 -0.000028995 0.000222229 47 6 -0.000026862 0.000056380 -0.000182439 48 6 0.000149751 -0.000459399 0.000222183 49 6 -0.000029367 -0.000005224 0.000124857 50 6 0.000109213 -0.000048543 -0.000072869 51 6 -0.000007361 0.000210392 0.000016243 52 6 -0.000011848 -0.000056264 0.000388483 53 1 0.000318553 0.000195276 0.000212334 54 1 0.000001546 -0.000004473 0.000006429 55 1 -0.000017220 -0.000025723 -0.000013394 56 1 0.000008728 -0.000045014 -0.000011060 57 1 -0.000312432 -0.000145309 0.000100106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179808 RMS 0.000189071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001249664 RMS 0.000194215 Search for a local minimum. Step number 2 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 3.95D-06 DEPred=-6.07D-05 R=-6.51D-02 Trust test=-6.51D-02 RLast= 1.33D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00230 0.00323 0.00418 0.00458 0.00462 Eigenvalues --- 0.00479 0.00719 0.00842 0.01171 0.01224 Eigenvalues --- 0.01334 0.01467 0.02015 0.02112 0.02122 Eigenvalues --- 0.02135 0.02146 0.02151 0.02157 0.02165 Eigenvalues --- 0.02172 0.02176 0.02178 0.02189 0.02190 Eigenvalues --- 0.02195 0.02199 0.02203 0.02206 0.02211 Eigenvalues --- 0.02213 0.02213 0.02213 0.02214 0.02214 Eigenvalues --- 0.02217 0.02217 0.02219 0.02221 0.02225 Eigenvalues --- 0.02242 0.02253 0.02267 0.02277 0.02582 Eigenvalues --- 0.03608 0.03916 0.04294 0.04994 0.05377 Eigenvalues --- 0.05537 0.05599 0.05633 0.05824 0.07326 Eigenvalues --- 0.09345 0.09572 0.10000 0.12858 0.13229 Eigenvalues --- 0.13925 0.14488 0.15761 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16108 0.16740 0.17965 0.18080 Eigenvalues --- 0.21050 0.21796 0.21995 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22006 0.22150 0.22818 Eigenvalues --- 0.23450 0.23469 0.23478 0.23559 0.24821 Eigenvalues --- 0.24946 0.24975 0.25000 0.25295 0.27840 Eigenvalues --- 0.29110 0.30158 0.30196 0.33423 0.34299 Eigenvalues --- 0.34480 0.34531 0.34606 0.34629 0.34664 Eigenvalues --- 0.34775 0.34811 0.35483 0.35503 0.35522 Eigenvalues --- 0.35533 0.35536 0.35554 0.35557 0.35564 Eigenvalues --- 0.35567 0.35578 0.35598 0.35636 0.35645 Eigenvalues --- 0.35750 0.35797 0.35836 0.35937 0.36043 Eigenvalues --- 0.36079 0.42165 0.42197 0.42347 0.42386 Eigenvalues --- 0.42453 0.42585 0.42671 0.42687 0.45224 Eigenvalues --- 0.45977 0.46099 0.46404 0.46547 0.46637 Eigenvalues --- 0.46713 0.46804 0.46929 0.47047 0.47111 Eigenvalues --- 0.47234 0.47313 0.47397 0.47685 0.47942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.78589249D-04. DidBck=T Rises=T En-DIIS coefs: 0.49249 0.50751 Iteration 1 RMS(Cart)= 0.02257581 RMS(Int)= 0.00020643 Iteration 2 RMS(Cart)= 0.00034989 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19527 0.00022 -0.00102 0.00291 0.00189 3.19715 R2 3.79358 -0.00079 0.00094 -0.00523 -0.00429 3.78929 R3 3.50705 0.00048 -0.00065 0.00274 0.00209 3.50914 R4 3.64096 0.00010 -0.00307 0.00858 0.00551 3.64647 R5 3.54558 -0.00073 0.00001 -0.00161 -0.00160 3.54397 R6 2.75418 0.00022 -0.00107 0.00329 0.00222 2.75640 R7 2.91495 0.00013 0.00004 0.00031 0.00035 2.91530 R8 2.87766 -0.00011 -0.00029 0.00063 0.00034 2.87800 R9 2.89772 -0.00001 0.00001 -0.00005 -0.00004 2.89768 R10 2.87455 -0.00003 0.00039 -0.00111 -0.00072 2.87383 R11 2.06007 0.00020 0.00043 -0.00092 -0.00049 2.05958 R12 2.06800 -0.00003 0.00011 -0.00033 -0.00022 2.06778 R13 2.06107 0.00002 -0.00035 0.00099 0.00063 2.06171 R14 2.06451 -0.00004 0.00010 -0.00033 -0.00023 2.06428 R15 2.63639 -0.00003 -0.00045 0.00119 0.00074 2.63713 R16 2.64335 -0.00000 -0.00053 0.00145 0.00091 2.64426 R17 2.62343 -0.00024 -0.00023 0.00038 0.00015 2.62358 R18 2.04015 -0.00001 -0.00001 0.00001 0.00000 2.04016 R19 2.61786 -0.00032 -0.00030 0.00052 0.00022 2.61808 R20 3.64096 0.00009 -0.00394 0.01092 0.00698 3.64794 R21 2.63138 0.00015 -0.00053 0.00159 0.00106 2.63244 R22 2.04366 -0.00005 -0.00011 0.00023 0.00012 2.04378 R23 2.62424 -0.00004 -0.00049 0.00130 0.00081 2.62505 R24 2.04728 -0.00001 0.00021 -0.00057 -0.00036 2.04692 R25 2.04598 -0.00003 0.00020 -0.00059 -0.00039 2.04559 R26 2.06353 -0.00002 -0.00026 0.00068 0.00042 2.06395 R27 2.06207 -0.00006 0.00021 -0.00064 -0.00043 2.06164 R28 2.06295 0.00002 0.00014 -0.00036 -0.00022 2.06273 R29 2.64162 -0.00008 -0.00064 0.00166 0.00102 2.64263 R30 2.63745 0.00012 -0.00036 0.00110 0.00074 2.63819 R31 2.62792 -0.00006 -0.00067 0.00174 0.00107 2.62899 R32 2.04666 0.00000 -0.00012 0.00032 0.00021 2.04686 R33 2.63028 -0.00011 -0.00069 0.00176 0.00107 2.63135 R34 2.04779 -0.00003 -0.00007 0.00014 0.00007 2.04786 R35 2.62785 -0.00015 -0.00073 0.00185 0.00111 2.62896 R36 2.04743 -0.00001 0.00002 -0.00007 -0.00005 2.04738 R37 2.63268 0.00003 -0.00051 0.00141 0.00090 2.63358 R38 2.04806 -0.00001 0.00011 -0.00031 -0.00020 2.04785 R39 2.04415 -0.00039 0.00018 -0.00099 -0.00081 2.04334 R40 2.64525 -0.00018 -0.00059 0.00142 0.00083 2.64608 R41 2.64611 -0.00005 -0.00058 0.00152 0.00094 2.64705 R42 2.63629 -0.00013 -0.00085 0.00216 0.00132 2.63760 R43 2.04068 0.00021 0.00008 0.00006 0.00013 2.04082 R44 2.62609 0.00003 -0.00071 0.00196 0.00125 2.62733 R45 2.04915 -0.00002 -0.00009 0.00022 0.00013 2.04927 R46 2.63121 0.00001 -0.00082 0.00223 0.00142 2.63262 R47 2.04818 -0.00002 -0.00003 0.00004 0.00002 2.04820 R48 2.62813 -0.00002 -0.00085 0.00228 0.00144 2.62957 R49 2.04880 -0.00002 -0.00008 0.00018 0.00010 2.04891 R50 2.04731 -0.00003 -0.00008 0.00016 0.00009 2.04740 R51 2.64158 -0.00049 -0.00067 0.00132 0.00065 2.64223 R52 2.64858 -0.00016 -0.00032 0.00070 0.00039 2.64897 R53 2.63272 -0.00007 -0.00048 0.00121 0.00074 2.63346 R54 2.04259 0.00030 0.00007 0.00020 0.00026 2.04285 R55 2.62548 0.00012 -0.00072 0.00207 0.00135 2.62682 R56 2.04787 -0.00004 -0.00001 -0.00003 -0.00004 2.04783 R57 2.63188 -0.00004 -0.00068 0.00183 0.00114 2.63302 R58 2.04753 -0.00001 0.00009 -0.00025 -0.00017 2.04736 R59 2.62565 0.00011 -0.00043 0.00129 0.00086 2.62651 R60 2.04777 -0.00000 0.00018 -0.00048 -0.00031 2.04746 R61 2.04407 0.00004 0.00022 -0.00054 -0.00032 2.04375 A1 1.29767 0.00030 -0.00028 0.00172 0.00145 1.29912 A2 2.07222 -0.00039 0.00055 -0.00311 -0.00256 2.06966 A3 1.52648 -0.00019 0.00012 -0.00133 -0.00121 1.52527 A4 2.26650 -0.00036 -0.00019 -0.00142 -0.00161 2.26489 A5 1.70089 -0.00013 -0.00107 0.00361 0.00255 1.70344 A6 2.81819 0.00011 -0.00007 -0.00014 -0.00022 2.81798 A7 1.65063 -0.00015 -0.00081 0.00193 0.00111 1.65174 A8 1.64677 -0.00001 0.00091 -0.00225 -0.00133 1.64544 A9 1.93872 0.00078 -0.00063 0.00547 0.00484 1.94356 A10 1.64823 -0.00004 0.00125 -0.00488 -0.00363 1.64460 A11 1.78120 -0.00042 0.00076 -0.00325 -0.00250 1.77870 A12 1.69438 0.00008 0.00006 -0.00002 0.00004 1.69442 A13 1.92268 -0.00013 -0.00113 0.00215 0.00102 1.92371 A14 1.88042 -0.00002 -0.00087 0.00225 0.00139 1.88181 A15 2.05079 -0.00005 0.00040 -0.00115 -0.00075 2.05004 A16 1.97630 -0.00004 0.00025 -0.00048 -0.00023 1.97608 A17 1.92026 0.00015 0.00089 -0.00189 -0.00099 1.91927 A18 1.50668 0.00004 -0.00041 0.00111 0.00070 1.50738 A19 2.10943 -0.00004 -0.00079 0.00184 0.00105 2.11048 A20 1.91749 -0.00006 -0.00014 -0.00056 -0.00070 1.91678 A21 2.08557 0.00000 -0.00007 0.00037 0.00030 2.08587 A22 1.91118 0.00006 0.00042 0.00011 0.00053 1.91171 A23 1.90110 0.00001 0.00079 -0.00225 -0.00146 1.89964 A24 1.94559 -0.00009 0.00114 -0.00341 -0.00227 1.94332 A25 1.96651 0.00001 0.00021 -0.00047 -0.00026 1.96625 A26 1.93041 -0.00012 0.00034 -0.00129 -0.00095 1.92947 A27 1.87741 0.00006 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-0.00029 -0.00042 -0.00578 -0.00620 3.09206 D157 0.02409 -0.00005 -0.00002 -0.00172 -0.00174 0.02235 D158 -3.12537 -0.00008 -0.00096 0.00064 -0.00032 -3.12569 D159 -3.12079 0.00007 0.00261 -0.00614 -0.00352 -3.12431 D160 0.01293 0.00005 0.00168 -0.00378 -0.00210 0.01083 D161 -0.02387 -0.00003 0.00025 -0.00152 -0.00127 -0.02514 D162 3.12636 0.00000 -0.00015 0.00061 0.00046 3.12682 D163 3.12564 -0.00001 0.00119 -0.00390 -0.00270 3.12294 D164 -0.00731 0.00002 0.00080 -0.00177 -0.00098 -0.00829 D165 -0.00905 0.00006 0.00000 0.00169 0.00169 -0.00736 D166 -3.13573 0.00009 0.00013 0.00187 0.00200 -3.13373 D167 3.12392 0.00003 0.00040 -0.00043 -0.00003 3.12388 D168 -0.00276 0.00005 0.00053 -0.00025 0.00027 -0.00249 D169 0.04263 -0.00002 -0.00049 0.00135 0.00087 0.04350 D170 -3.09754 0.00020 0.00062 0.00262 0.00324 -3.09430 D171 -3.11379 -0.00004 -0.00062 0.00119 0.00057 -3.11322 D172 0.02922 0.00018 0.00048 0.00246 0.00294 0.03216 Item Value Threshold Converged? Maximum Force 0.001250 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.120413 0.001800 NO RMS Displacement 0.022598 0.001200 NO Predicted change in Energy=-9.054151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 -1.298527 -0.208100 -0.077140 2 8 0 0.008768 -0.246459 -1.150407 3 6 0 0.504777 -1.606539 -0.972242 4 6 0 -0.460256 -2.014143 0.160247 5 6 0 0.102885 -2.443515 1.506071 6 1 0 0.620589 -3.404730 1.432804 7 1 0 0.807066 -1.718858 1.917531 8 1 0 -0.700495 -2.568785 2.235566 9 1 0 -1.139118 -2.786951 -0.199979 10 6 0 1.993725 -1.586208 -0.652771 11 6 0 2.706695 -0.387305 -0.610995 12 6 0 4.070855 -0.406322 -0.353723 13 6 0 4.764289 -1.585596 -0.134940 14 6 0 4.051349 -2.781357 -0.183938 15 6 0 2.686528 -2.783641 -0.442594 16 1 0 2.160991 -3.729266 -0.479549 17 1 0 4.571958 -3.716876 -0.019453 18 1 0 5.827191 -1.581741 0.064841 19 35 0 5.030657 1.267959 -0.308592 20 1 0 2.194669 0.546185 -0.789796 21 6 0 0.260075 -2.370240 -2.279205 22 1 0 0.815042 -1.912156 -3.100825 23 1 0 0.575394 -3.410773 -2.189297 24 1 0 -0.803429 -2.355941 -2.524638 25 6 0 -1.014942 0.422718 1.646213 26 6 0 0.154625 1.155016 1.873005 27 6 0 0.462509 1.632760 3.142812 28 6 0 -0.402009 1.394116 4.207978 29 6 0 -1.572856 0.674953 3.990428 30 6 0 -1.875488 0.188044 2.720177 31 1 0 -2.796994 -0.359988 2.579922 32 1 0 -2.258470 0.491089 4.809260 33 1 0 -0.166805 1.768860 5.196949 34 1 0 1.375703 2.195372 3.297449 35 1 0 0.832055 1.363132 1.053861 36 6 0 -1.725773 1.530037 -0.798113 37 6 0 -1.286125 1.995410 -2.043432 38 6 0 -1.672369 3.245090 -2.530527 39 6 0 -2.514406 4.061533 -1.783935 40 6 0 -2.969743 3.613666 -0.545842 41 6 0 -2.579163 2.366709 -0.067475 42 1 0 -2.954821 2.046531 0.896993 43 1 0 -3.629679 4.235339 0.048778 44 1 0 -2.814330 5.032691 -2.160303 45 1 0 -1.312342 3.576325 -3.498334 46 1 0 -0.636403 1.378054 -2.645955 47 6 0 -3.039348 -0.874745 -0.282607 48 6 0 -3.873726 -0.435866 -1.315168 49 6 0 -5.133136 -0.999689 -1.510144 50 6 0 -5.593071 -1.996780 -0.657782 51 6 0 -4.772307 -2.448055 0.373759 52 6 0 -3.501663 -1.910304 0.541321 53 1 0 -2.872130 -2.312641 1.323288 54 1 0 -5.115352 -3.229789 1.040934 55 1 0 -6.577392 -2.426676 -0.799534 56 1 0 -5.754221 -0.651540 -2.327072 57 1 0 -3.545502 0.349272 -1.981844 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1763102 0.0811360 0.0755994 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3777.3230329302 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.55D-06 NBF= 1027 NBsUse= 1017 1.00D-06 EigRej= 9.84D-07 NBFU= 1017 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409569/Gau-111591.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999988 0.004669 -0.000931 -0.001294 Ang= 0.57 deg. ExpMin= 3.48D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47139888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3828. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3627 1632. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3828. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-14 for 1885 1851. Error on total polarization charges = 0.02338 SCF Done: E(RB3LYP) = -4073.67403354 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0021 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 15 -0.000110286 -0.000053752 -0.000085863 2 8 0.000305532 -0.000189135 0.000188358 3 6 0.000265967 -0.000233885 0.000122017 4 6 -0.000743202 0.000340027 0.000014256 5 6 -0.000145811 -0.000301979 0.000083817 6 1 0.000027022 -0.000145287 0.000022049 7 1 0.000185914 0.000137773 -0.000126089 8 1 -0.000063513 -0.000107295 -0.000064913 9 1 0.000028699 0.000211132 -0.000011500 10 6 -0.000062010 -0.000127196 0.000138618 11 6 0.000341548 -0.000147791 0.000077288 12 6 -0.000224283 -0.000418797 0.000229651 13 6 -0.000302433 0.000225692 -0.000256837 14 6 -0.000461936 0.000167068 -0.000267872 15 6 -0.000249038 -0.000376286 0.000298185 16 1 0.000022499 0.000053913 -0.000065502 17 1 0.000127227 0.000003912 -0.000009118 18 1 -0.000214844 0.000074769 -0.000074820 19 35 0.000704132 0.000548049 -0.000350342 20 1 0.000025621 0.000105789 0.000142102 21 6 -0.000372194 0.000028818 -0.000063904 22 1 0.000091741 -0.000037338 -0.000161841 23 1 0.000056449 0.000017933 0.000035391 24 1 -0.000055935 0.000107654 -0.000021500 25 6 0.000043572 -0.000464750 0.000120088 26 6 0.000069973 -0.000078983 -0.000199758 27 6 0.000235351 0.000458866 -0.000424399 28 6 0.000038685 0.000559777 0.000184953 29 6 -0.000204193 -0.000140403 0.000533535 30 6 -0.000041676 -0.000398662 0.000344116 31 1 0.000140874 0.000470677 -0.000033985 32 1 0.000004139 -0.000012990 -0.000045807 33 1 -0.000011167 0.000016860 -0.000011485 34 1 0.000006488 0.000106523 0.000005052 35 1 -0.000037623 0.000114181 -0.000136095 36 6 -0.000803841 0.000204970 0.000001683 37 6 -0.000120202 -0.000194865 -0.000238261 38 6 0.000273757 -0.000118501 -0.000582487 39 6 0.000686523 -0.000045513 -0.000046197 40 6 0.000348878 0.000154106 0.000542358 41 6 -0.000322511 -0.000051098 0.000231389 42 1 -0.000050084 -0.000108033 0.000006552 43 1 0.000073027 -0.000014934 0.000042954 44 1 0.000036443 -0.000056108 0.000010437 45 1 0.000097260 -0.000071236 -0.000019497 46 1 0.000134820 -0.000163278 0.000185380 47 6 0.000360566 0.000399745 0.000176805 48 6 0.000256650 0.000276980 -0.000199945 49 6 0.000625412 -0.000483187 -0.000117663 50 6 -0.000032035 -0.000421666 0.000330765 51 6 -0.000501955 0.000250429 0.000173627 52 6 -0.000528147 0.000423650 -0.000322926 53 1 -0.000112804 -0.000331990 0.000004857 54 1 0.000071893 0.000067520 -0.000068042 55 1 0.000020957 0.000013422 -0.000057790 56 1 0.000010178 -0.000063976 -0.000011702 57 1 0.000053927 -0.000181323 -0.000170143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803841 RMS 0.000250644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959670 RMS 0.000217980 Search for a local minimum. Step number 3 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.11D-05 DEPred=-9.05D-05 R= 3.43D-01 Trust test= 3.43D-01 RLast= 1.19D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00229 0.00323 0.00419 0.00460 0.00477 Eigenvalues --- 0.00479 0.00728 0.00893 0.01203 0.01321 Eigenvalues --- 0.01405 0.01467 0.02111 0.02113 0.02123 Eigenvalues --- 0.02138 0.02147 0.02156 0.02162 0.02168 Eigenvalues --- 0.02175 0.02178 0.02187 0.02189 0.02191 Eigenvalues --- 0.02194 0.02203 0.02203 0.02211 0.02212 Eigenvalues --- 0.02212 0.02213 0.02213 0.02214 0.02215 Eigenvalues --- 0.02217 0.02218 0.02220 0.02225 0.02240 Eigenvalues --- 0.02242 0.02255 0.02264 0.02279 0.02586 Eigenvalues --- 0.03593 0.04033 0.04507 0.05157 0.05384 Eigenvalues --- 0.05537 0.05613 0.05635 0.05867 0.07263 Eigenvalues --- 0.09410 0.09549 0.10508 0.12864 0.12893 Eigenvalues --- 0.13969 0.14584 0.15958 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16069 0.16199 0.17311 0.17986 0.18190 Eigenvalues --- 0.21038 0.21940 0.21994 0.22000 0.22000 Eigenvalues --- 0.22000 0.22003 0.22048 0.22394 0.22758 Eigenvalues --- 0.23446 0.23470 0.23556 0.23711 0.24935 Eigenvalues --- 0.24968 0.24999 0.25209 0.25717 0.28840 Eigenvalues --- 0.29114 0.30160 0.30328 0.33460 0.34295 Eigenvalues --- 0.34415 0.34520 0.34606 0.34634 0.34661 Eigenvalues --- 0.34778 0.34844 0.35486 0.35505 0.35526 Eigenvalues --- 0.35535 0.35539 0.35554 0.35563 0.35564 Eigenvalues --- 0.35575 0.35579 0.35598 0.35642 0.35648 Eigenvalues --- 0.35777 0.35831 0.35862 0.36038 0.36060 Eigenvalues --- 0.36172 0.42167 0.42207 0.42343 0.42418 Eigenvalues --- 0.42439 0.42622 0.42683 0.42725 0.45934 Eigenvalues --- 0.46059 0.46396 0.46417 0.46576 0.46711 Eigenvalues --- 0.46772 0.46905 0.47038 0.47109 0.47151 Eigenvalues --- 0.47286 0.47313 0.47443 0.47751 0.51495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.84760209D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56459 0.25882 0.17659 Iteration 1 RMS(Cart)= 0.01144494 RMS(Int)= 0.00002797 Iteration 2 RMS(Cart)= 0.00005140 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19715 0.00001 -0.00118 0.00049 -0.00069 3.19646 R2 3.78929 -0.00062 0.00220 -0.00326 -0.00106 3.78822 R3 3.50914 -0.00072 -0.00114 -0.00056 -0.00170 3.50745 R4 3.64647 -0.00040 -0.00347 0.00068 -0.00279 3.64368 R5 3.54397 0.00016 0.00070 -0.00048 0.00022 3.54420 R6 2.75640 -0.00043 -0.00134 0.00011 -0.00123 2.75517 R7 2.91530 -0.00008 -0.00014 0.00013 -0.00001 2.91530 R8 2.87800 -0.00025 -0.00025 -0.00028 -0.00053 2.87747 R9 2.89768 -0.00005 0.00002 -0.00008 -0.00006 2.89762 R10 2.87383 0.00034 0.00045 0.00027 0.00072 2.87455 R11 2.05958 0.00020 0.00036 0.00016 0.00052 2.06010 R12 2.06778 0.00003 0.00013 -0.00004 0.00010 2.06788 R13 2.06171 -0.00023 -0.00040 -0.00009 -0.00049 2.06121 R14 2.06428 0.00005 0.00014 -0.00001 0.00013 2.06441 R15 2.63713 -0.00038 -0.00048 -0.00014 -0.00062 2.63651 R16 2.64426 -0.00041 -0.00058 -0.00011 -0.00070 2.64357 R17 2.62358 -0.00054 -0.00015 -0.00050 -0.00064 2.62294 R18 2.04016 -0.00005 -0.00001 -0.00006 -0.00007 2.04009 R19 2.61808 -0.00073 -0.00020 -0.00065 -0.00085 2.61722 R20 3.64794 -0.00096 -0.00441 -0.00034 -0.00475 3.64319 R21 2.63244 -0.00019 -0.00065 0.00016 -0.00048 2.63196 R22 2.04378 -0.00015 -0.00009 -0.00016 -0.00025 2.04353 R23 2.62505 -0.00046 -0.00052 -0.00017 -0.00070 2.62435 R24 2.04692 0.00012 0.00023 0.00003 0.00027 2.04718 R25 2.04559 0.00007 0.00024 -0.00003 0.00021 2.04580 R26 2.06395 -0.00019 -0.00027 -0.00012 -0.00039 2.06356 R27 2.06164 0.00006 0.00026 -0.00006 0.00020 2.06183 R28 2.06273 0.00011 0.00015 0.00008 0.00022 2.06295 R29 2.64263 -0.00074 -0.00067 -0.00041 -0.00108 2.64155 R30 2.63819 -0.00058 -0.00045 -0.00029 -0.00074 2.63745 R31 2.62899 -0.00056 -0.00070 -0.00022 -0.00092 2.62807 R32 2.04686 -0.00011 -0.00013 -0.00007 -0.00020 2.04666 R33 2.63135 -0.00043 -0.00071 -0.00011 -0.00082 2.63053 R34 2.04786 -0.00008 -0.00006 -0.00008 -0.00014 2.04772 R35 2.62896 -0.00058 -0.00074 -0.00023 -0.00097 2.62799 R36 2.04738 -0.00001 0.00003 -0.00003 -0.00000 2.04738 R37 2.63358 -0.00043 -0.00057 -0.00013 -0.00070 2.63288 R38 2.04785 0.00005 0.00013 -0.00001 0.00012 2.04798 R39 2.04334 0.00042 0.00041 0.00016 0.00057 2.04391 R40 2.64608 -0.00073 -0.00057 -0.00048 -0.00104 2.64503 R41 2.64705 -0.00049 -0.00061 -0.00020 -0.00081 2.64624 R42 2.63760 -0.00073 -0.00087 -0.00032 -0.00118 2.63642 R43 2.04082 0.00019 -0.00003 0.00031 0.00028 2.04110 R44 2.62733 -0.00053 -0.00079 -0.00012 -0.00091 2.62643 R45 2.04927 -0.00009 -0.00009 -0.00007 -0.00016 2.04911 R46 2.63262 -0.00060 -0.00090 -0.00014 -0.00104 2.63158 R47 2.04820 -0.00004 -0.00002 -0.00005 -0.00007 2.04813 R48 2.62957 -0.00080 -0.00092 -0.00031 -0.00123 2.62834 R49 2.04891 -0.00007 -0.00007 -0.00006 -0.00013 2.04878 R50 2.04740 0.00001 -0.00006 0.00003 -0.00004 2.04736 R51 2.64223 -0.00050 -0.00052 -0.00039 -0.00090 2.64132 R52 2.64897 -0.00036 -0.00028 -0.00025 -0.00053 2.64844 R53 2.63346 -0.00035 -0.00049 -0.00013 -0.00061 2.63284 R54 2.04285 -0.00015 -0.00009 -0.00002 -0.00011 2.04274 R55 2.62682 -0.00054 -0.00084 -0.00008 -0.00092 2.62591 R56 2.04783 -0.00006 0.00002 -0.00009 -0.00007 2.04775 R57 2.63302 -0.00074 -0.00074 -0.00035 -0.00109 2.63193 R58 2.04736 0.00005 0.00010 0.00001 0.00011 2.04747 R59 2.62651 -0.00026 -0.00053 0.00003 -0.00049 2.62602 R60 2.04746 0.00010 0.00019 0.00003 0.00022 2.04769 R61 2.04375 0.00018 0.00021 0.00013 0.00035 2.04410 A1 1.29912 0.00005 -0.00073 0.00061 -0.00012 1.29900 A2 2.06966 0.00016 0.00131 -0.00063 0.00068 2.07034 A3 1.52527 -0.00026 0.00057 -0.00115 -0.00058 1.52468 A4 2.26489 0.00022 0.00064 0.00027 0.00091 2.26581 A5 1.70344 -0.00000 -0.00148 -0.00018 -0.00166 1.70178 A6 2.81798 -0.00021 0.00007 -0.00040 -0.00032 2.81765 A7 1.65174 -0.00016 -0.00077 -0.00005 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-0.00236 D138 3.14037 -0.00006 -0.00073 -0.00092 -0.00165 3.13872 D139 3.13672 0.00009 0.00179 0.00128 0.00307 3.13979 D140 -0.00297 0.00002 0.00057 0.00009 0.00066 -0.00232 D141 0.00372 -0.00003 -0.00067 -0.00037 -0.00105 0.00267 D142 -3.13801 -0.00006 -0.00144 -0.00088 -0.00232 -3.14033 D143 -3.13977 0.00004 0.00055 0.00082 0.00136 -3.13841 D144 0.00168 0.00001 -0.00022 0.00031 0.00009 0.00177 D145 0.00259 -0.00002 -0.00038 -0.00062 -0.00101 0.00159 D146 -3.13677 -0.00006 -0.00150 -0.00071 -0.00222 -3.13898 D147 -3.13886 0.00001 0.00038 -0.00012 0.00026 -3.13861 D148 0.00496 -0.00002 -0.00074 -0.00021 -0.00095 0.00401 D149 3.06891 0.00003 0.00174 0.00061 0.00235 3.07126 D150 -0.06754 -0.00002 0.00003 -0.00040 -0.00037 -0.06792 D151 0.01280 -0.00010 -0.00199 -0.00106 -0.00305 0.00976 D152 -3.12365 -0.00015 -0.00370 -0.00206 -0.00577 -3.12942 D153 -3.10289 -0.00010 -0.00182 -0.00054 -0.00236 -3.10525 D154 0.03483 -0.00001 -0.00115 -0.00071 -0.00186 0.03297 D155 -0.04566 0.00009 0.00189 0.00113 0.00302 -0.04264 D156 3.09206 0.00018 0.00255 0.00096 0.00352 3.09558 D157 0.02235 0.00004 0.00075 0.00040 0.00115 0.02350 D158 -3.12569 -0.00001 -0.00019 -0.00035 -0.00054 -3.12623 D159 -3.12431 0.00009 0.00244 0.00139 0.00384 -3.12048 D160 0.01083 0.00004 0.00150 0.00065 0.00214 0.01298 D161 -0.02514 0.00003 0.00064 0.00022 0.00086 -0.02428 D162 3.12682 -0.00003 -0.00025 -0.00056 -0.00081 3.12601 D163 3.12294 0.00008 0.00159 0.00097 0.00257 3.12551 D164 -0.00829 0.00002 0.00070 0.00019 0.00090 -0.00739 D165 -0.00736 -0.00004 -0.00074 -0.00015 -0.00089 -0.00824 D166 -3.13373 -0.00006 -0.00083 -0.00042 -0.00124 -3.13497 D167 3.12388 0.00003 0.00015 0.00063 0.00078 3.12467 D168 -0.00249 0.00000 0.00006 0.00036 0.00043 -0.00206 D169 0.04350 -0.00002 -0.00055 -0.00054 -0.00109 0.04241 D170 -3.09430 -0.00011 -0.00120 -0.00038 -0.00158 -3.09588 D171 -3.11322 -0.00000 -0.00046 -0.00028 -0.00074 -3.11397 D172 0.03216 -0.00009 -0.00111 -0.00012 -0.00123 0.03093 Item Value Threshold Converged? Maximum Force 0.000960 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.060239 0.001800 NO RMS Displacement 0.011446 0.001200 NO Predicted change in Energy=-3.929137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 -1.298518 -0.206010 -0.084030 2 8 0 0.010636 -0.237376 -1.154680 3 6 0 0.502223 -1.600065 -0.990051 4 6 0 -0.467252 -2.016951 0.135237 5 6 0 0.091086 -2.461151 1.478676 6 1 0 0.606075 -3.423359 1.398821 7 1 0 0.796515 -1.743232 1.899025 8 1 0 -0.714379 -2.589703 2.205396 9 1 0 -1.148114 -2.783549 -0.235172 10 6 0 1.990003 -1.583875 -0.666274 11 6 0 2.703477 -0.385932 -0.617159 12 6 0 4.065872 -0.406097 -0.352559 13 6 0 4.756776 -1.586450 -0.134448 14 6 0 4.043813 -2.781537 -0.191615 15 6 0 2.680718 -2.782293 -0.457296 16 1 0 2.154238 -3.727291 -0.499668 17 1 0 4.562974 -3.718081 -0.027465 18 1 0 5.818491 -1.582787 0.070857 19 35 0 5.025122 1.265241 -0.295666 20 1 0 2.193076 0.548166 -0.797215 21 6 0 0.258331 -2.347243 -2.306644 22 1 0 0.816904 -1.880910 -3.120874 23 1 0 0.570370 -3.389853 -2.228916 24 1 0 -0.804506 -2.326415 -2.555005 25 6 0 -1.016945 0.401190 1.647150 26 6 0 0.150645 1.132079 1.884881 27 6 0 0.455822 1.592229 3.161290 28 6 0 -0.409365 1.337659 4.221650 29 6 0 -1.578448 0.620063 3.993022 30 6 0 -1.878398 0.150132 2.716161 31 1 0 -2.799075 -0.397213 2.565802 32 1 0 -2.264915 0.424247 4.808445 33 1 0 -0.176107 1.699435 5.215897 34 1 0 1.367627 2.154527 3.324502 35 1 0 0.827393 1.353678 1.068855 36 6 0 -1.714733 1.541493 -0.784578 37 6 0 -1.256449 2.022694 -2.016470 38 6 0 -1.632459 3.280009 -2.489938 39 6 0 -2.480535 4.088322 -1.742232 40 6 0 -2.951806 3.625426 -0.516306 41 6 0 -2.572014 2.370919 -0.051062 42 1 0 -2.958269 2.039560 0.905387 43 1 0 -3.615103 4.241844 0.079919 44 1 0 -2.771288 5.066377 -2.107673 45 1 0 -1.257724 3.624413 -3.447415 46 1 0 -0.598419 1.412499 -2.617535 47 6 0 -3.041119 -0.865634 -0.297967 48 6 0 -3.870905 -0.420808 -1.331036 49 6 0 -5.132240 -0.978354 -1.529270 50 6 0 -5.599509 -1.973612 -0.679551 51 6 0 -4.784468 -2.429127 0.353887 52 6 0 -3.511855 -1.897834 0.524927 53 1 0 -2.886192 -2.301781 1.309419 54 1 0 -5.133844 -3.209055 1.020080 55 1 0 -6.585954 -2.397905 -0.823837 56 1 0 -5.750065 -0.625202 -2.346471 57 1 0 -3.537906 0.365795 -1.993510 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1764652 0.0812903 0.0757458 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3779.3358419401 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.52D-06 NBF= 1027 NBsUse= 1017 1.00D-06 EigRej= 9.86D-07 NBFU= 1017 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409569/Gau-111591.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999985 -0.005339 0.000825 0.001155 Ang= -0.63 deg. ExpMin= 3.48D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47211267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3785. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3630 1633. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3785. Iteration 1 A^-1*A deviation from orthogonality is 3.96D-15 for 1891 1851. Error on total polarization charges = 0.02346 SCF Done: E(RB3LYP) = -4073.67406750 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0021 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 15 0.000272083 -0.000091349 -0.000101668 2 8 0.000120243 -0.000074883 0.000129525 3 6 0.000125282 -0.000065255 0.000103930 4 6 -0.000378369 0.000245095 -0.000013114 5 6 0.000010887 -0.000121207 0.000007689 6 1 -0.000010818 -0.000029798 -0.000007703 7 1 0.000042984 0.000048590 -0.000028252 8 1 -0.000002391 -0.000016875 0.000006042 9 1 0.000045156 0.000035959 -0.000016707 10 6 0.000066027 -0.000037101 -0.000034169 11 6 0.000012341 -0.000019648 0.000035116 12 6 0.000018102 -0.000053337 0.000048073 13 6 -0.000105350 0.000003554 -0.000044865 14 6 -0.000070987 0.000075104 -0.000059440 15 6 -0.000067915 -0.000094286 0.000091616 16 1 0.000007722 0.000035250 -0.000009101 17 1 0.000033437 -0.000001489 -0.000002170 18 1 -0.000041482 0.000019931 -0.000023072 19 35 0.000109102 0.000082837 -0.000059890 20 1 0.000022781 0.000009650 0.000014885 21 6 -0.000066037 -0.000043023 -0.000024308 22 1 0.000020363 -0.000009803 -0.000041888 23 1 0.000050926 -0.000007305 0.000023655 24 1 -0.000006110 0.000015838 -0.000005786 25 6 -0.000118679 -0.000084646 0.000010975 26 6 -0.000030565 -0.000022366 -0.000053469 27 6 0.000059933 0.000099913 -0.000094030 28 6 0.000017041 0.000126530 0.000035718 29 6 -0.000056206 -0.000046281 0.000104829 30 6 -0.000045541 -0.000081651 0.000065430 31 1 -0.000009848 0.000041806 -0.000004824 32 1 -0.000000116 -0.000003685 -0.000014425 33 1 -0.000008274 0.000001320 -0.000003578 34 1 0.000002312 0.000016411 0.000003416 35 1 -0.000007697 0.000033331 -0.000016387 36 6 -0.000230294 0.000183813 -0.000006071 37 6 -0.000019435 0.000001390 0.000000882 38 6 -0.000018076 -0.000068726 -0.000170524 39 6 0.000145389 -0.000004943 0.000035299 40 6 0.000100467 -0.000007409 0.000096557 41 6 -0.000052764 0.000014338 0.000069344 42 1 0.000049782 -0.000037793 -0.000042973 43 1 0.000009626 -0.000001183 0.000006660 44 1 0.000003817 0.000005931 -0.000007204 45 1 0.000016893 -0.000008173 -0.000002538 46 1 -0.000030358 -0.000005427 -0.000063387 47 6 0.000003222 0.000042046 -0.000027206 48 6 0.000086644 0.000038428 -0.000007829 49 6 0.000120935 -0.000108530 -0.000008702 50 6 -0.000002533 -0.000107430 0.000064784 51 6 -0.000102394 0.000078378 0.000032656 52 6 -0.000094241 0.000092849 -0.000003261 53 1 0.000007150 -0.000040149 0.000020049 54 1 0.000018492 0.000009562 -0.000013912 55 1 0.000004353 0.000007196 -0.000004960 56 1 0.000002251 -0.000004774 0.000001075 57 1 -0.000029266 -0.000066525 0.000009209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378369 RMS 0.000071383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380295 RMS 0.000056499 Search for a local minimum. Step number 4 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.40D-05 DEPred=-3.93D-05 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 2.5227D-01 1.6164D-01 Trust test= 8.64D-01 RLast= 5.39D-02 DXMaxT set to 1.62D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00266 0.00324 0.00421 0.00462 0.00478 Eigenvalues --- 0.00503 0.00735 0.00899 0.01176 0.01306 Eigenvalues --- 0.01398 0.01475 0.02111 0.02122 0.02129 Eigenvalues --- 0.02141 0.02148 0.02155 0.02161 0.02165 Eigenvalues --- 0.02175 0.02178 0.02187 0.02190 0.02191 Eigenvalues --- 0.02195 0.02203 0.02203 0.02210 0.02212 Eigenvalues --- 0.02213 0.02213 0.02213 0.02214 0.02216 Eigenvalues --- 0.02217 0.02218 0.02219 0.02225 0.02232 Eigenvalues --- 0.02242 0.02254 0.02267 0.02285 0.02588 Eigenvalues --- 0.03585 0.04003 0.04461 0.05210 0.05379 Eigenvalues --- 0.05539 0.05609 0.05634 0.05882 0.07156 Eigenvalues --- 0.09395 0.09525 0.10425 0.12883 0.13264 Eigenvalues --- 0.14027 0.15316 0.15884 0.15992 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16062 0.16181 0.17064 0.17967 0.18354 Eigenvalues --- 0.20977 0.21956 0.21984 0.21995 0.22000 Eigenvalues --- 0.22000 0.22002 0.22042 0.22298 0.22840 Eigenvalues --- 0.23421 0.23457 0.23470 0.23569 0.24920 Eigenvalues --- 0.24947 0.24999 0.25216 0.27336 0.29093 Eigenvalues --- 0.29428 0.30160 0.30208 0.33544 0.34287 Eigenvalues --- 0.34381 0.34520 0.34604 0.34612 0.34656 Eigenvalues --- 0.34766 0.34781 0.35485 0.35504 0.35525 Eigenvalues --- 0.35535 0.35537 0.35554 0.35560 0.35563 Eigenvalues --- 0.35567 0.35578 0.35604 0.35641 0.35649 Eigenvalues --- 0.35768 0.35825 0.35832 0.36042 0.36100 Eigenvalues --- 0.36289 0.42200 0.42220 0.42356 0.42415 Eigenvalues --- 0.42435 0.42673 0.42692 0.42759 0.45943 Eigenvalues --- 0.46041 0.46402 0.46408 0.46574 0.46671 Eigenvalues --- 0.46777 0.46790 0.47035 0.47070 0.47112 Eigenvalues --- 0.47253 0.47316 0.47385 0.47739 0.48051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.62734057D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.58952 0.13460 0.14187 0.13401 Iteration 1 RMS(Cart)= 0.00376375 RMS(Int)= 0.00000576 Iteration 2 RMS(Cart)= 0.00001124 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19646 0.00014 -0.00051 0.00081 0.00030 3.19676 R2 3.78822 -0.00017 0.00187 -0.00317 -0.00130 3.78692 R3 3.50745 -0.00007 -0.00005 -0.00030 -0.00035 3.50709 R4 3.64368 0.00003 -0.00119 0.00128 0.00010 3.64378 R5 3.54420 -0.00008 0.00035 -0.00070 -0.00034 3.54385 R6 2.75517 -0.00002 -0.00039 0.00034 -0.00005 2.75512 R7 2.91530 -0.00004 -0.00008 0.00000 -0.00008 2.91522 R8 2.87747 -0.00006 0.00005 -0.00024 -0.00019 2.87728 R9 2.89762 -0.00006 0.00004 -0.00018 -0.00014 2.89748 R10 2.87455 0.00012 0.00001 0.00032 0.00033 2.87488 R11 2.06010 0.00006 0.00004 0.00012 0.00015 2.06026 R12 2.06788 -0.00001 0.00005 -0.00008 -0.00003 2.06785 R13 2.06121 -0.00007 -0.00007 -0.00010 -0.00017 2.06105 R14 2.06441 -0.00001 0.00004 -0.00005 -0.00001 2.06440 R15 2.63651 -0.00006 -0.00007 -0.00006 -0.00012 2.63638 R16 2.64357 -0.00009 -0.00011 -0.00006 -0.00017 2.64340 R17 2.62294 -0.00009 0.00016 -0.00039 -0.00023 2.62271 R18 2.04009 -0.00003 0.00002 -0.00008 -0.00006 2.04003 R19 2.61722 -0.00016 0.00021 -0.00055 -0.00034 2.61688 R20 3.64319 -0.00015 -0.00102 0.00019 -0.00082 3.64237 R21 2.63196 -0.00000 -0.00023 0.00024 0.00000 2.63196 R22 2.04353 -0.00004 0.00004 -0.00015 -0.00011 2.04342 R23 2.62435 -0.00011 -0.00007 -0.00014 -0.00020 2.62415 R24 2.04718 0.00003 0.00005 0.00003 0.00008 2.04726 R25 2.04580 0.00003 0.00008 -0.00001 0.00006 2.04586 R26 2.06356 -0.00005 -0.00003 -0.00010 -0.00012 2.06344 R27 2.06183 0.00005 0.00009 0.00001 0.00010 2.06194 R28 2.06295 0.00002 0.00001 0.00005 0.00006 2.06301 R29 2.64155 -0.00014 -0.00001 -0.00029 -0.00030 2.64126 R30 2.63745 -0.00010 0.00000 -0.00022 -0.00022 2.63723 R31 2.62807 -0.00012 -0.00010 -0.00014 -0.00023 2.62784 R32 2.04666 -0.00001 -0.00001 -0.00003 -0.00003 2.04663 R33 2.63053 -0.00010 -0.00014 -0.00006 -0.00020 2.63034 R34 2.04772 -0.00001 0.00002 -0.00006 -0.00004 2.04768 R35 2.62799 -0.00014 -0.00010 -0.00017 -0.00027 2.62772 R36 2.04738 0.00000 0.00002 -0.00002 -0.00000 2.04738 R37 2.63288 -0.00007 -0.00010 -0.00005 -0.00014 2.63274 R38 2.04798 0.00001 0.00004 -0.00000 0.00003 2.04801 R39 2.04391 0.00003 0.00003 0.00006 0.00010 2.04401 R40 2.64503 -0.00013 0.00004 -0.00033 -0.00029 2.64475 R41 2.64624 -0.00012 -0.00008 -0.00015 -0.00023 2.64601 R42 2.63642 -0.00007 -0.00010 -0.00008 -0.00019 2.63623 R43 2.04110 -0.00007 -0.00013 0.00005 -0.00008 2.04102 R44 2.62643 -0.00014 -0.00016 -0.00009 -0.00025 2.62618 R45 2.04911 -0.00001 0.00001 -0.00005 -0.00004 2.04907 R46 2.63158 -0.00012 -0.00018 -0.00006 -0.00024 2.63135 R47 2.04813 -0.00000 0.00002 -0.00003 -0.00001 2.04812 R48 2.62834 -0.00019 -0.00012 -0.00026 -0.00037 2.62797 R49 2.04878 -0.00001 0.00000 -0.00003 -0.00003 2.04875 R50 2.04736 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-0.00000 0.00018 -0.00043 -0.00025 3.13847 D139 3.13979 0.00001 -0.00006 0.00068 0.00062 3.14041 D140 -0.00232 0.00000 0.00011 0.00004 0.00015 -0.00217 D141 0.00267 -0.00001 -0.00002 -0.00034 -0.00036 0.00232 D142 -3.14033 -0.00001 -0.00001 -0.00059 -0.00060 -3.14093 D143 -3.13841 -0.00000 -0.00018 0.00030 0.00012 -3.13829 D144 0.00177 -0.00001 -0.00018 0.00005 -0.00013 0.00165 D145 0.00159 0.00001 0.00016 -0.00021 -0.00005 0.00153 D146 -3.13898 -0.00002 -0.00010 -0.00068 -0.00078 -3.13976 D147 -3.13861 0.00001 0.00016 0.00003 0.00019 -3.13841 D148 0.00401 -0.00001 -0.00010 -0.00043 -0.00053 0.00348 D149 3.07126 -0.00000 0.00016 -0.00030 -0.00014 3.07112 D150 -0.06792 -0.00002 0.00007 -0.00101 -0.00094 -0.06886 D151 0.00976 -0.00000 -0.00003 -0.00021 -0.00024 0.00952 D152 -3.12942 -0.00002 -0.00011 -0.00092 -0.00104 -3.13046 D153 -3.10525 0.00001 -0.00019 0.00036 0.00017 -3.10509 D154 0.03297 0.00001 -0.00002 0.00004 0.00002 0.03299 D155 -0.04264 0.00000 -0.00001 0.00025 0.00024 -0.04240 D156 3.09558 -0.00000 0.00016 -0.00006 0.00009 3.09567 D157 0.02350 0.00000 0.00000 0.00010 0.00010 0.02360 D158 -3.12623 -0.00001 0.00006 -0.00033 -0.00027 -3.12650 D159 -3.12048 0.00002 0.00009 0.00081 0.00089 -3.11958 D160 0.01298 0.00001 0.00014 0.00038 0.00052 0.01350 D161 -0.02428 -0.00000 0.00006 -0.00003 0.00003 -0.02424 D162 3.12601 -0.00000 0.00017 -0.00032 -0.00016 3.12585 D163 3.12551 0.00001 0.00001 0.00040 0.00041 3.12591 D164 -0.00739 0.00001 0.00011 0.00011 0.00022 -0.00718 D165 -0.00824 -0.00000 -0.00010 0.00007 -0.00003 -0.00827 D166 -3.13497 0.00000 -0.00001 -0.00000 -0.00001 -3.13498 D167 3.12467 0.00000 -0.00021 0.00037 0.00016 3.12483 D168 -0.00206 0.00000 -0.00011 0.00029 0.00018 -0.00188 D169 0.04241 -0.00000 0.00008 -0.00019 -0.00011 0.04229 D170 -3.09588 0.00000 -0.00008 0.00012 0.00003 -3.09585 D171 -3.11397 -0.00000 -0.00002 -0.00012 -0.00013 -3.11410 D172 0.03093 0.00000 -0.00018 0.00019 0.00001 0.03094 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.031195 0.001800 NO RMS Displacement 0.003763 0.001200 NO Predicted change in Energy=-3.516509D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 -1.298055 -0.207403 -0.083985 2 8 0 0.010756 -0.243857 -1.155144 3 6 0 0.502113 -1.605844 -0.984356 4 6 0 -0.467520 -2.016985 0.142851 5 6 0 0.091028 -2.454900 1.488461 6 1 0 0.606054 -3.417444 1.413247 7 1 0 0.796443 -1.735117 1.905403 8 1 0 -0.714342 -2.579927 2.215893 9 1 0 -1.148792 -2.785166 -0.223747 10 6 0 1.989822 -1.587906 -0.660814 11 6 0 2.702508 -0.389401 -0.616069 12 6 0 4.064743 -0.407777 -0.351141 13 6 0 4.756366 -1.586719 -0.128870 14 6 0 4.044279 -2.782505 -0.182231 15 6 0 2.681309 -2.785095 -0.447984 16 1 0 2.155403 -3.730582 -0.487338 17 1 0 4.564028 -3.718199 -0.014863 18 1 0 5.817999 -1.581430 0.076525 19 35 0 5.022593 1.264036 -0.299628 20 1 0 2.191559 0.543677 -0.799640 21 6 0 0.257762 -2.358852 -2.297449 22 1 0 0.816021 -1.896105 -3.113851 23 1 0 0.569958 -3.401126 -2.215213 24 1 0 -0.805172 -2.339171 -2.545614 25 6 0 -1.015363 0.408874 1.643603 26 6 0 0.151861 1.141654 1.876338 27 6 0 0.457642 1.608789 3.149927 28 6 0 -0.406776 1.359974 4.212140 29 6 0 -1.575782 0.641035 3.988262 30 6 0 -1.876220 0.163764 2.714324 31 1 0 -2.797027 -0.384373 2.567320 32 1 0 -2.261844 0.449844 4.805145 33 1 0 -0.173090 1.727522 5.204165 34 1 0 1.369314 2.172346 3.309367 35 1 0 0.827699 1.359186 1.058490 36 6 0 -1.715550 1.537047 -0.791487 37 6 0 -1.263129 2.012251 -2.027694 38 6 0 -1.638912 3.268621 -2.503557 39 6 0 -2.480363 4.081830 -1.753918 40 6 0 -2.945153 3.625037 -0.523379 41 6 0 -2.565854 2.371479 -0.055768 42 1 0 -2.946354 2.045026 0.904750 43 1 0 -3.602840 4.245600 0.074729 44 1 0 -2.770702 5.059295 -2.121235 45 1 0 -1.268812 3.608543 -3.464407 46 1 0 -0.609789 1.398340 -2.630013 47 6 0 -3.040619 -0.867942 -0.293763 48 6 0 -3.870804 -0.427549 -1.328180 49 6 0 -5.132123 -0.985989 -1.523279 50 6 0 -5.599012 -1.977472 -0.669114 51 6 0 -4.783615 -2.428426 0.365831 52 6 0 -3.510966 -1.896359 0.533901 53 1 0 -2.884747 -2.296770 1.319832 54 1 0 -5.132732 -3.205464 1.035574 55 1 0 -6.585595 -2.402279 -0.811019 56 1 0 -5.750469 -0.636161 -2.341498 57 1 0 -3.538196 0.356780 -1.993584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1764902 0.0813532 0.0757697 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3779.8693862067 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.52D-06 NBF= 1027 NBsUse= 1017 1.00D-06 EigRej= 9.85D-07 NBFU= 1017 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409569/Gau-111591.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.002139 -0.000174 -0.000009 Ang= 0.25 deg. ExpMin= 3.48D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47330352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1875 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-14 for 1885 1852. Error on total polarization charges = 0.02345 SCF Done: E(RB3LYP) = -4073.67407142 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0021 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 15 0.000239924 0.000018013 -0.000067844 2 8 -0.000155631 -0.000007745 0.000048490 3 6 0.000047762 -0.000012657 0.000059160 4 6 -0.000186175 0.000101550 -0.000044668 5 6 0.000027205 -0.000038664 0.000006748 6 1 -0.000001959 -0.000007641 0.000005037 7 1 -0.000001305 0.000007826 -0.000005320 8 1 -0.000002249 -0.000009753 0.000001918 9 1 0.000024082 -0.000019399 0.000016581 10 6 0.000036502 0.000022208 -0.000021724 11 6 -0.000000750 0.000003645 -0.000021626 12 6 -0.000032110 -0.000048754 0.000036469 13 6 0.000019696 0.000022143 -0.000015710 14 6 0.000010076 0.000006904 -0.000006447 15 6 -0.000004997 -0.000038577 0.000019002 16 1 -0.000000145 0.000012527 -0.000006378 17 1 0.000005831 -0.000001652 0.000000500 18 1 -0.000009601 -0.000005879 -0.000002748 19 35 -0.000007729 -0.000007165 -0.000000237 20 1 0.000014707 0.000005813 0.000015365 21 6 0.000001799 -0.000027093 -0.000023385 22 1 0.000002994 -0.000004676 -0.000004112 23 1 0.000020649 0.000002251 0.000009606 24 1 0.000003779 -0.000006785 -0.000000809 25 6 -0.000014400 -0.000041470 0.000020320 26 6 0.000014134 -0.000027754 0.000016079 27 6 -0.000003841 0.000008538 -0.000016611 28 6 -0.000005711 0.000020039 0.000001359 29 6 -0.000006008 -0.000011555 -0.000002181 30 6 0.000022482 -0.000009615 0.000007244 31 1 0.000009472 0.000017580 0.000008347 32 1 -0.000003035 -0.000000705 -0.000005979 33 1 -0.000001917 -0.000003895 0.000000013 34 1 -0.000000786 -0.000005030 0.000003636 35 1 -0.000001137 0.000011480 -0.000010414 36 6 -0.000080349 -0.000042267 0.000067999 37 6 0.000042719 0.000001422 -0.000033116 38 6 -0.000032347 -0.000011617 -0.000025810 39 6 0.000015055 -0.000005214 0.000027534 40 6 0.000006561 0.000017474 0.000013349 41 6 0.000012042 0.000049614 -0.000059385 42 1 -0.000022047 0.000031013 0.000017373 43 1 -0.000005550 0.000004033 -0.000001676 44 1 -0.000003940 0.000009771 0.000001693 45 1 -0.000002748 0.000005294 0.000005247 46 1 0.000023820 0.000012623 0.000003362 47 6 -0.000005716 -0.000024389 -0.000028609 48 6 -0.000013055 0.000032644 -0.000011542 49 6 0.000009847 -0.000008172 -0.000006165 50 6 -0.000008558 -0.000011543 0.000015940 51 6 -0.000001311 -0.000001687 -0.000002087 52 6 0.000004623 0.000026646 -0.000014234 53 1 -0.000006530 -0.000011645 0.000000515 54 1 0.000004159 -0.000001930 -0.000003141 55 1 0.000001557 0.000007222 0.000005291 56 1 0.000000650 0.000012510 0.000003768 57 1 -0.000000494 -0.000015855 0.000004015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239924 RMS 0.000034079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101456 RMS 0.000019732 Search for a local minimum. Step number 5 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.93D-06 DEPred=-3.52D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 2.7185D-01 5.2487D-02 Trust test= 1.12D+00 RLast= 1.75D-02 DXMaxT set to 1.62D-01 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00304 0.00324 0.00419 0.00462 0.00477 Eigenvalues --- 0.00525 0.00735 0.00896 0.01260 0.01377 Eigenvalues --- 0.01409 0.01477 0.02067 0.02122 0.02125 Eigenvalues --- 0.02137 0.02148 0.02160 0.02163 0.02165 Eigenvalues --- 0.02175 0.02179 0.02185 0.02190 0.02190 Eigenvalues --- 0.02198 0.02203 0.02203 0.02210 0.02212 Eigenvalues --- 0.02212 0.02213 0.02214 0.02215 0.02216 Eigenvalues --- 0.02217 0.02219 0.02221 0.02225 0.02240 Eigenvalues --- 0.02242 0.02255 0.02267 0.02285 0.02597 Eigenvalues --- 0.03605 0.04087 0.04505 0.05014 0.05379 Eigenvalues --- 0.05537 0.05601 0.05633 0.05878 0.07079 Eigenvalues --- 0.09155 0.09530 0.10394 0.12659 0.12960 Eigenvalues --- 0.14436 0.15151 0.15921 0.15988 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16038 Eigenvalues --- 0.16059 0.16781 0.16954 0.17957 0.18386 Eigenvalues --- 0.21082 0.21903 0.21995 0.21995 0.22000 Eigenvalues --- 0.22001 0.22045 0.22059 0.22364 0.22859 Eigenvalues --- 0.23390 0.23460 0.23531 0.23566 0.24830 Eigenvalues --- 0.24998 0.25135 0.25426 0.28793 0.29072 Eigenvalues --- 0.29996 0.30173 0.30813 0.33566 0.34265 Eigenvalues --- 0.34314 0.34514 0.34585 0.34607 0.34646 Eigenvalues --- 0.34760 0.34798 0.35487 0.35505 0.35512 Eigenvalues --- 0.35531 0.35538 0.35552 0.35559 0.35564 Eigenvalues --- 0.35574 0.35580 0.35629 0.35647 0.35729 Eigenvalues --- 0.35771 0.35819 0.35847 0.36037 0.36125 Eigenvalues --- 0.36581 0.42191 0.42334 0.42379 0.42430 Eigenvalues --- 0.42442 0.42641 0.42697 0.42773 0.45666 Eigenvalues --- 0.45993 0.46193 0.46403 0.46550 0.46645 Eigenvalues --- 0.46739 0.46821 0.47032 0.47095 0.47113 Eigenvalues --- 0.47203 0.47313 0.47404 0.47756 0.48251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.80254148D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63939 0.61749 -0.13494 -0.04765 -0.07429 Iteration 1 RMS(Cart)= 0.00316812 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19676 0.00009 0.00009 0.00037 0.00046 3.19723 R2 3.78692 -0.00010 -0.00047 -0.00099 -0.00146 3.78547 R3 3.50709 0.00003 0.00004 -0.00003 0.00001 3.50711 R4 3.64378 0.00006 0.00037 0.00025 0.00062 3.64440 R5 3.54385 0.00002 -0.00002 -0.00009 -0.00010 3.54375 R6 2.75512 0.00008 0.00013 0.00017 0.00030 2.75541 R7 2.91522 -0.00001 0.00006 -0.00012 -0.00006 2.91516 R8 2.87728 0.00001 0.00002 -0.00005 -0.00003 2.87725 R9 2.89748 -0.00003 0.00003 -0.00019 -0.00016 2.89732 R10 2.87488 0.00004 -0.00008 0.00033 0.00025 2.87513 R11 2.06026 -0.00001 -0.00004 0.00007 0.00002 2.06028 R12 2.06785 0.00000 -0.00001 -0.00002 -0.00002 2.06783 R13 2.06105 -0.00001 0.00006 -0.00014 -0.00007 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0.00020 3.13867 D139 3.14041 -0.00001 -0.00002 -0.00036 -0.00038 3.14003 D140 -0.00217 0.00000 -0.00007 0.00008 0.00002 -0.00215 D141 0.00232 0.00001 0.00007 0.00026 0.00033 0.00265 D142 -3.14093 0.00001 0.00008 0.00024 0.00033 -3.14060 D143 -3.13829 -0.00000 0.00012 -0.00018 -0.00006 -3.13836 D144 0.00165 -0.00000 0.00014 -0.00020 -0.00007 0.00158 D145 0.00153 0.00000 -0.00012 0.00033 0.00021 0.00174 D146 -3.13976 0.00001 0.00020 -0.00009 0.00011 -3.13965 D147 -3.13841 0.00000 -0.00013 0.00035 0.00021 -3.13820 D148 0.00348 0.00001 0.00018 -0.00007 0.00012 0.00359 D149 3.07112 0.00000 0.00015 -0.00028 -0.00014 3.07099 D150 -0.06886 0.00000 0.00035 -0.00064 -0.00030 -0.06915 D151 0.00952 -0.00001 -0.00012 -0.00019 -0.00031 0.00921 D152 -3.13046 -0.00001 0.00008 -0.00055 -0.00047 -3.13093 D153 -3.10509 0.00000 -0.00015 0.00020 0.00005 -3.10503 D154 0.03299 0.00000 -0.00010 0.00028 0.00018 0.03317 D155 -0.04240 0.00000 0.00012 0.00008 0.00020 -0.04220 D156 3.09567 0.00001 0.00017 0.00015 0.00033 3.09600 D157 0.02360 0.00000 0.00005 0.00013 0.00018 0.02378 D158 -3.12650 0.00000 0.00006 0.00006 0.00012 -3.12638 D159 -3.11958 0.00000 -0.00015 0.00049 0.00034 -3.11925 D160 0.01350 0.00000 -0.00014 0.00042 0.00028 0.01378 D161 -0.02424 0.00000 0.00002 0.00005 0.00007 -0.02418 D162 3.12585 0.00000 -0.00007 0.00006 -0.00001 3.12584 D163 3.12591 0.00000 0.00001 0.00012 0.00012 3.12604 D164 -0.00718 0.00000 -0.00008 0.00013 0.00004 -0.00713 D165 -0.00827 -0.00000 -0.00001 -0.00016 -0.00018 -0.00845 D166 -3.13498 -0.00000 -0.00009 -0.00005 -0.00014 -3.13512 D167 3.12483 -0.00000 0.00008 -0.00017 -0.00009 3.12473 D168 -0.00188 -0.00000 0.00000 -0.00006 -0.00006 -0.00194 D169 0.04229 0.00000 -0.00006 0.00010 0.00004 0.04233 D170 -3.09585 -0.00000 -0.00011 0.00003 -0.00009 -3.09593 D171 -3.11410 0.00000 0.00002 -0.00002 -0.00000 -3.11410 D172 0.03094 -0.00000 -0.00003 -0.00009 -0.00012 0.03082 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.023173 0.001800 NO RMS Displacement 0.003168 0.001200 NO Predicted change in Energy=-8.996961D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 -1.297993 -0.207835 -0.083524 2 8 0 0.010983 -0.243677 -1.154888 3 6 0 0.502884 -1.605547 -0.983405 4 6 0 -0.466431 -2.015969 0.144295 5 6 0 0.093070 -2.452171 1.490216 6 1 0 0.609262 -3.414125 1.415612 7 1 0 0.797714 -1.731213 1.906330 8 1 0 -0.711907 -2.577549 2.218004 9 1 0 -1.147086 -2.785191 -0.221294 10 6 0 1.990648 -1.587545 -0.660201 11 6 0 2.703456 -0.389093 -0.615744 12 6 0 4.065735 -0.407623 -0.351119 13 6 0 4.757335 -1.586536 -0.129017 14 6 0 4.045168 -2.782314 -0.182362 15 6 0 2.682172 -2.784756 -0.447735 16 1 0 2.156173 -3.730210 -0.487212 17 1 0 4.564877 -3.718097 -0.015248 18 1 0 5.818995 -1.581286 0.076108 19 35 0 5.023691 1.264135 -0.299754 20 1 0 2.192601 0.543983 -0.799358 21 6 0 0.258167 -2.359697 -2.295675 22 1 0 0.815733 -1.897332 -3.112730 23 1 0 0.570923 -3.401799 -2.212787 24 1 0 -0.804921 -2.340717 -2.543250 25 6 0 -1.015091 0.410446 1.643319 26 6 0 0.151045 1.145320 1.874637 27 6 0 0.456854 1.613940 3.147638 28 6 0 -0.406456 1.364585 4.210595 29 6 0 -1.574342 0.643475 3.988127 30 6 0 -1.874718 0.164567 2.714795 31 1 0 -2.794589 -0.385456 2.568781 32 1 0 -2.259520 0.451752 4.805638 33 1 0 -0.172719 1.733358 5.202157 34 1 0 1.367710 2.179110 3.306033 35 1 0 0.825839 1.363378 1.056087 36 6 0 -1.717362 1.536011 -0.792304 37 6 0 -1.261172 2.013026 -2.026325 38 6 0 -1.638319 3.268683 -2.503013 39 6 0 -2.485354 4.079001 -1.756658 40 6 0 -2.954584 3.619979 -0.528662 41 6 0 -2.573794 2.367270 -0.060132 42 1 0 -2.957947 2.038995 0.898306 43 1 0 -3.616924 4.238181 0.066753 44 1 0 -2.776904 5.055838 -2.124701 45 1 0 -1.264975 3.610214 -3.462036 46 1 0 -0.603671 1.401188 -2.626213 47 6 0 -3.040239 -0.869248 -0.292695 48 6 0 -3.869839 -0.430925 -1.328404 49 6 0 -5.130871 -0.990006 -1.523264 50 6 0 -5.598131 -1.979877 -0.667478 51 6 0 -4.783442 -2.428564 0.368955 52 6 0 -3.510970 -1.895984 0.536776 53 1 0 -2.885223 -2.294585 1.324032 54 1 0 -5.132930 -3.204269 1.040068 55 1 0 -6.584541 -2.405140 -0.809252 56 1 0 -5.748761 -0.641902 -2.342570 57 1 0 -3.536898 0.352399 -1.994854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1765428 0.0813275 0.0757482 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3779.7986248743 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.52D-06 NBF= 1027 NBsUse= 1017 1.00D-06 EigRej= 9.85D-07 NBFU= 1017 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409569/Gau-111591.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000377 -0.000016 -0.000188 Ang= 0.05 deg. ExpMin= 3.48D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47330352. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3317 1110. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 7.29D-15 for 1912 1885. Error on total polarization charges = 0.02343 SCF Done: E(RB3LYP) = -4073.67407299 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0021 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 15 0.000037999 -0.000008288 0.000017579 2 8 -0.000038032 -0.000023668 0.000047602 3 6 -0.000002508 -0.000015155 0.000006355 4 6 -0.000016052 0.000045978 -0.000056702 5 6 0.000011492 0.000009636 -0.000012047 6 1 -0.000003998 0.000004194 0.000004122 7 1 -0.000011936 -0.000012039 0.000005554 8 1 -0.000000521 -0.000003358 -0.000001828 9 1 0.000017220 -0.000020232 -0.000005661 10 6 -0.000032733 0.000032693 0.000006673 11 6 0.000031322 0.000024633 -0.000043078 12 6 -0.000081179 -0.000063013 0.000031498 13 6 0.000071555 0.000048176 -0.000015199 14 6 0.000013555 -0.000031518 0.000013818 15 6 0.000024511 -0.000005126 -0.000010042 16 1 -0.000003500 -0.000006702 -0.000003245 17 1 -0.000008356 -0.000003111 0.000000205 18 1 -0.000002592 -0.000017687 0.000006252 19 35 -0.000013083 -0.000009716 0.000003993 20 1 -0.000011245 0.000004317 -0.000002694 21 6 0.000006024 0.000006745 -0.000013759 22 1 -0.000002098 0.000001390 0.000013961 23 1 -0.000011820 0.000003343 -0.000000676 24 1 0.000004300 -0.000004386 0.000006557 25 6 -0.000014697 0.000018465 0.000011283 26 6 -0.000009564 -0.000015509 0.000021614 27 6 -0.000017705 -0.000019516 0.000008788 28 6 -0.000004120 -0.000016354 -0.000003707 29 6 0.000009941 0.000012470 -0.000024510 30 6 0.000003798 0.000010302 -0.000036816 31 1 -0.000005579 -0.000017354 0.000009420 32 1 -0.000004324 0.000000486 -0.000000144 33 1 -0.000002775 -0.000002381 0.000000271 34 1 -0.000002371 -0.000006664 0.000000660 35 1 -0.000001801 0.000004102 0.000002363 36 6 0.000032553 0.000047175 0.000046838 37 6 0.000023760 -0.000034446 0.000019638 38 6 -0.000042450 0.000011435 0.000005580 39 6 -0.000020842 0.000019009 0.000029520 40 6 0.000007256 -0.000012142 -0.000032105 41 6 0.000009441 -0.000046593 -0.000034367 42 1 0.000005257 0.000009990 0.000001608 43 1 -0.000005405 0.000007105 -0.000003568 44 1 -0.000002878 0.000003651 0.000002361 45 1 -0.000004419 0.000007002 0.000005352 46 1 0.000007910 0.000006043 -0.000007697 47 6 0.000009502 -0.000047901 -0.000058625 48 6 -0.000015580 0.000049136 0.000018541 49 6 -0.000020375 0.000016264 0.000007277 50 6 -0.000002334 0.000014340 -0.000010511 51 6 0.000030632 -0.000015802 -0.000003776 52 6 0.000033766 0.000013306 0.000002469 53 1 0.000007752 0.000006737 0.000012791 54 1 -0.000002513 -0.000003066 0.000001265 55 1 0.000002295 0.000003386 0.000004579 56 1 0.000001875 0.000008961 0.000002939 57 1 0.000015667 0.000011258 0.000001435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081179 RMS 0.000021230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065351 RMS 0.000014412 Search for a local minimum. Step number 6 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.57D-06 DEPred=-9.00D-07 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 2.7185D-01 5.1882D-02 Trust test= 1.74D+00 RLast= 1.73D-02 DXMaxT set to 1.62D-01 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00262 0.00325 0.00412 0.00461 0.00476 Eigenvalues --- 0.00513 0.00722 0.00900 0.01309 0.01408 Eigenvalues --- 0.01451 0.01516 0.02085 0.02122 0.02131 Eigenvalues --- 0.02136 0.02148 0.02162 0.02165 0.02174 Eigenvalues --- 0.02177 0.02182 0.02185 0.02190 0.02192 Eigenvalues --- 0.02200 0.02203 0.02203 0.02212 0.02212 Eigenvalues --- 0.02212 0.02214 0.02215 0.02215 0.02216 Eigenvalues --- 0.02218 0.02219 0.02224 0.02227 0.02242 Eigenvalues --- 0.02252 0.02255 0.02268 0.02305 0.02570 Eigenvalues --- 0.03610 0.04056 0.04495 0.04923 0.05381 Eigenvalues --- 0.05537 0.05594 0.05633 0.05782 0.06851 Eigenvalues --- 0.08923 0.09561 0.10602 0.12313 0.13240 Eigenvalues --- 0.14829 0.15015 0.15922 0.15991 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16032 0.16052 Eigenvalues --- 0.16089 0.16850 0.16976 0.17965 0.19116 Eigenvalues --- 0.21310 0.21910 0.21995 0.21999 0.22000 Eigenvalues --- 0.22015 0.22049 0.22062 0.22414 0.22899 Eigenvalues --- 0.23457 0.23478 0.23567 0.23748 0.24998 Eigenvalues --- 0.25044 0.25271 0.25839 0.28786 0.29141 Eigenvalues --- 0.29914 0.30175 0.31002 0.33467 0.34233 Eigenvalues --- 0.34312 0.34515 0.34607 0.34634 0.34702 Eigenvalues --- 0.34797 0.34823 0.35487 0.35506 0.35524 Eigenvalues --- 0.35533 0.35538 0.35554 0.35561 0.35565 Eigenvalues --- 0.35576 0.35582 0.35643 0.35647 0.35735 Eigenvalues --- 0.35771 0.35840 0.35921 0.36090 0.36141 Eigenvalues --- 0.36650 0.42185 0.42340 0.42388 0.42427 Eigenvalues --- 0.42480 0.42667 0.42697 0.42769 0.45789 Eigenvalues --- 0.46021 0.46343 0.46407 0.46592 0.46725 Eigenvalues --- 0.46786 0.46907 0.47035 0.47106 0.47184 Eigenvalues --- 0.47229 0.47356 0.47418 0.47755 0.52598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.88949122D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02737 0.11571 0.00774 -0.06136 -0.03770 RFO-DIIS coefs: -0.05175 Iteration 1 RMS(Cart)= 0.00116128 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19723 0.00003 0.00022 0.00000 0.00022 3.19745 R2 3.78547 -0.00004 -0.00087 0.00011 -0.00075 3.78472 R3 3.50711 0.00004 -0.00005 0.00016 0.00011 3.50721 R4 3.64440 -0.00000 0.00042 -0.00019 0.00023 3.64462 R5 3.54375 0.00006 -0.00016 0.00035 0.00018 3.54393 R6 2.75541 0.00001 0.00012 -0.00002 0.00011 2.75552 R7 2.91516 0.00003 0.00001 0.00007 0.00008 2.91524 R8 2.87725 -0.00000 -0.00005 0.00002 -0.00003 2.87722 R9 2.89732 0.00001 -0.00004 0.00002 -0.00002 2.89729 R10 2.87513 -0.00000 0.00006 0.00002 0.00007 2.87520 R11 2.06028 -0.00001 0.00001 -0.00002 -0.00001 2.06027 R12 2.06783 -0.00000 -0.00002 0.00001 -0.00001 2.06781 R13 2.06098 0.00002 -0.00001 0.00002 0.00001 2.06098 R14 2.06438 0.00000 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3.14002 D140 -0.00215 -0.00000 -0.00001 -0.00000 -0.00001 -0.00216 D141 0.00265 -0.00000 -0.00005 0.00004 -0.00001 0.00264 D142 -3.14060 0.00000 -0.00009 0.00012 0.00003 -3.14057 D143 -3.13836 -0.00000 0.00009 -0.00009 -0.00001 -3.13836 D144 0.00158 0.00000 0.00004 -0.00001 0.00003 0.00161 D145 0.00174 -0.00000 -0.00007 -0.00005 -0.00011 0.00163 D146 -3.13965 0.00000 -0.00009 0.00016 0.00006 -3.13959 D147 -3.13820 -0.00000 -0.00002 -0.00013 -0.00015 -3.13835 D148 0.00359 0.00000 -0.00005 0.00007 0.00002 0.00362 D149 3.07099 -0.00001 -0.00004 -0.00063 -0.00067 3.07032 D150 -0.06915 -0.00001 -0.00014 -0.00048 -0.00061 -0.06977 D151 0.00921 0.00001 -0.00008 0.00060 0.00052 0.00973 D152 -3.13093 0.00002 -0.00018 0.00075 0.00057 -3.13036 D153 -3.10503 0.00001 0.00005 0.00057 0.00062 -3.10441 D154 0.03317 0.00000 0.00000 0.00053 0.00053 0.03370 D155 -0.04220 -0.00001 0.00009 -0.00064 -0.00055 -0.04275 D156 3.09600 -0.00002 0.00004 -0.00068 -0.00064 3.09536 D157 0.02378 -0.00000 0.00004 -0.00020 -0.00016 0.02362 D158 -3.12638 0.00000 -0.00005 0.00001 -0.00004 -3.12641 D159 -3.11925 -0.00001 0.00013 -0.00035 -0.00022 -3.11946 D160 0.01378 -0.00000 0.00005 -0.00014 -0.00009 0.01369 D161 -0.02418 -0.00000 -0.00000 -0.00017 -0.00017 -0.02435 D162 3.12584 0.00000 -0.00009 0.00017 0.00008 3.12591 D163 3.12604 -0.00001 0.00009 -0.00038 -0.00030 3.12574 D164 -0.00713 -0.00000 -0.00000 -0.00005 -0.00005 -0.00718 D165 -0.00845 0.00000 0.00001 0.00013 0.00014 -0.00831 D166 -3.13512 0.00001 -0.00003 0.00024 0.00022 -3.13490 D167 3.12473 -0.00000 0.00009 -0.00021 -0.00011 3.12462 D168 -0.00194 -0.00000 0.00006 -0.00009 -0.00003 -0.00197 D169 0.04233 0.00000 -0.00005 0.00028 0.00023 0.04256 D170 -3.09593 0.00001 -0.00001 0.00033 0.00032 -3.09562 D171 -3.11410 0.00000 -0.00002 0.00017 0.00015 -3.11395 D172 0.03082 0.00001 0.00003 0.00021 0.00024 0.03105 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006035 0.001800 NO RMS Displacement 0.001161 0.001200 YES Predicted change in Energy=-2.372599D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 -1.298261 -0.207748 -0.083212 2 8 0 0.010698 -0.244357 -1.154758 3 6 0 0.502315 -1.606245 -0.982134 4 6 0 -0.466986 -2.015383 0.146103 5 6 0 0.092842 -2.450193 1.492384 6 1 0 0.609154 -3.412134 1.418540 7 1 0 0.797488 -1.728714 1.907601 8 1 0 -0.711952 -2.574963 2.220475 9 1 0 -1.147674 -2.785066 -0.218446 10 6 0 1.990092 -1.588357 -0.659048 11 6 0 2.703237 -0.390059 -0.615700 12 6 0 4.065516 -0.408681 -0.350915 13 6 0 4.756712 -1.587606 -0.127481 14 6 0 4.044184 -2.783234 -0.179527 15 6 0 2.681224 -2.785543 -0.445066 16 1 0 2.154912 -3.730867 -0.483489 17 1 0 4.563583 -3.718987 -0.011297 18 1 0 5.818354 -1.582450 0.077777 19 35 0 5.023984 1.262882 -0.301236 20 1 0 2.192671 0.542958 -0.800416 21 6 0 0.257160 -2.361468 -2.293692 22 1 0 0.814827 -1.900065 -3.111230 23 1 0 0.569484 -3.403627 -2.209939 24 1 0 -0.805939 -2.342286 -2.541182 25 6 0 -1.014703 0.412705 1.642803 26 6 0 0.151273 1.148352 1.872582 27 6 0 0.457581 1.618685 3.144840 28 6 0 -0.405056 1.370280 4.208574 29 6 0 -1.572782 0.648420 3.987646 30 6 0 -1.873647 0.167795 2.715066 31 1 0 -2.793331 -0.382834 2.570246 32 1 0 -2.257435 0.457440 4.805771 33 1 0 -0.170904 1.740366 5.199552 34 1 0 1.368318 2.184389 3.302063 35 1 0 0.825486 1.365682 1.053360 36 6 0 -1.717765 1.535575 -0.793522 37 6 0 -1.260644 2.012294 -2.027284 38 6 0 -1.637575 3.267819 -2.504619 39 6 0 -2.485193 4.078268 -1.759091 40 6 0 -2.955245 3.619563 -0.531250 41 6 0 -2.574678 2.367025 -0.062085 42 1 0 -2.959498 2.038952 0.896158 43 1 0 -3.618077 4.237891 0.063496 44 1 0 -2.776575 5.054973 -2.127628 45 1 0 -1.263607 3.609102 -3.463497 46 1 0 -0.602741 1.400263 -2.626534 47 6 0 -3.040564 -0.869576 -0.291462 48 6 0 -3.869891 -0.433313 -1.328313 49 6 0 -5.130581 -0.993260 -1.522881 50 6 0 -5.597736 -1.982079 -0.665810 51 6 0 -4.783202 -2.429004 0.371516 52 6 0 -3.511026 -1.895606 0.539052 53 1 0 -2.885248 -2.293061 1.326872 54 1 0 -5.132531 -3.204016 1.043511 55 1 0 -6.583865 -2.408049 -0.807429 56 1 0 -5.748254 -0.646751 -2.343038 57 1 0 -3.536939 0.349027 -1.995899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1765297 0.0813350 0.0757447 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3779.7862238380 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.52D-06 NBF= 1027 NBsUse= 1017 1.00D-06 EigRej= 9.85D-07 NBFU= 1017 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409569/Gau-111591.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000495 -0.000043 0.000037 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. Inv3: Mode=1 IEnd= 47330352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2772 1404. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3696. Iteration 1 A^-1*A deviation from orthogonality is 9.85D-15 for 1886 1853. Error on total polarization charges = 0.02343 SCF Done: E(RB3LYP) = -4073.67407366 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0021 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 15 -0.000059354 -0.000004958 0.000028784 2 8 0.000024892 -0.000018944 0.000007193 3 6 -0.000024607 -0.000006248 0.000007800 4 6 0.000037368 0.000009577 -0.000017102 5 6 0.000000344 0.000011919 -0.000010314 6 1 -0.000003596 0.000002162 -0.000003249 7 1 -0.000006343 -0.000010478 0.000002667 8 1 -0.000001369 -0.000002413 -0.000001572 9 1 0.000005063 -0.000015515 0.000003034 10 6 -0.000019844 0.000000944 -0.000004924 11 6 0.000028534 0.000023297 -0.000015017 12 6 -0.000067815 -0.000043914 0.000020938 13 6 0.000056533 0.000034155 -0.000017891 14 6 -0.000000874 -0.000028601 0.000017958 15 6 0.000013404 0.000011337 -0.000006057 16 1 -0.000003647 -0.000005309 0.000000754 17 1 -0.000007809 -0.000004686 -0.000000103 18 1 -0.000002516 -0.000014122 0.000005162 19 35 0.000002233 0.000002335 -0.000002784 20 1 -0.000011316 0.000000600 -0.000005960 21 6 0.000009571 0.000005776 -0.000004153 22 1 -0.000001990 -0.000000378 0.000009859 23 1 -0.000006604 -0.000001303 0.000000720 24 1 0.000002638 -0.000003631 0.000003091 25 6 0.000003914 0.000010897 0.000001833 26 6 -0.000006847 -0.000005233 0.000012469 27 6 -0.000009680 -0.000011736 0.000009691 28 6 -0.000004639 -0.000013391 -0.000004370 29 6 0.000006108 0.000013759 -0.000015257 30 6 0.000002069 0.000004678 -0.000021550 31 1 -0.000001524 -0.000005774 0.000003779 32 1 -0.000003726 0.000000782 0.000000970 33 1 -0.000002867 0.000000294 -0.000001017 34 1 -0.000003043 -0.000001778 -0.000001778 35 1 -0.000000878 0.000001355 0.000002342 36 6 0.000052342 0.000031514 0.000015920 37 6 0.000007587 -0.000002922 0.000011132 38 6 -0.000019061 0.000007219 0.000008749 39 6 -0.000013390 0.000010471 0.000015913 40 6 0.000003486 -0.000006778 -0.000022462 41 6 0.000000303 -0.000009162 -0.000025879 42 1 0.000003156 0.000006232 0.000002246 43 1 -0.000003620 0.000005348 -0.000000003 44 1 -0.000000245 0.000003231 0.000000875 45 1 -0.000000954 0.000003607 0.000002343 46 1 0.000001637 0.000003374 -0.000005113 47 6 0.000024923 -0.000005118 -0.000017222 48 6 -0.000017940 -0.000001152 0.000007755 49 6 -0.000013020 0.000014401 0.000006185 50 6 0.000002152 0.000018320 -0.000003947 51 6 0.000020361 -0.000016865 0.000003114 52 6 0.000013753 -0.000003277 -0.000017483 53 1 -0.000001315 0.000003405 0.000000328 54 1 -0.000001914 -0.000001384 0.000002348 55 1 0.000001339 0.000000032 0.000001366 56 1 0.000003106 0.000002941 0.000002391 57 1 -0.000004468 0.000001107 0.000005501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067815 RMS 0.000014645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042909 RMS 0.000007934 Search for a local minimum. Step number 7 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.73D-07 DEPred=-2.37D-07 R= 2.84D+00 Trust test= 2.84D+00 RLast= 5.16D-03 DXMaxT set to 1.62D-01 ITU= 0 1 1 1 0 -1 0 Eigenvalues --- 0.00233 0.00325 0.00407 0.00462 0.00481 Eigenvalues --- 0.00533 0.00717 0.00914 0.01316 0.01405 Eigenvalues --- 0.01450 0.01582 0.02053 0.02127 0.02136 Eigenvalues --- 0.02140 0.02148 0.02162 0.02165 0.02174 Eigenvalues --- 0.02177 0.02181 0.02189 0.02191 0.02192 Eigenvalues --- 0.02202 0.02203 0.02205 0.02212 0.02212 Eigenvalues --- 0.02213 0.02214 0.02215 0.02216 0.02217 Eigenvalues --- 0.02217 0.02219 0.02225 0.02229 0.02241 Eigenvalues --- 0.02252 0.02256 0.02268 0.02315 0.02563 Eigenvalues --- 0.03587 0.04055 0.04414 0.05067 0.05383 Eigenvalues --- 0.05536 0.05603 0.05633 0.05852 0.06859 Eigenvalues --- 0.09306 0.09551 0.10601 0.12732 0.13550 Eigenvalues --- 0.15045 0.15537 0.15922 0.15993 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16038 0.16062 Eigenvalues --- 0.16119 0.16861 0.17025 0.18093 0.19329 Eigenvalues --- 0.21088 0.21918 0.21994 0.22000 0.22004 Eigenvalues --- 0.22012 0.22045 0.22052 0.22405 0.22739 Eigenvalues --- 0.23467 0.23550 0.23578 0.23631 0.24998 Eigenvalues --- 0.25192 0.25369 0.26798 0.29103 0.29236 Eigenvalues --- 0.29836 0.30185 0.30834 0.33836 0.34256 Eigenvalues --- 0.34390 0.34520 0.34607 0.34631 0.34708 Eigenvalues --- 0.34802 0.34840 0.35487 0.35506 0.35528 Eigenvalues --- 0.35537 0.35539 0.35558 0.35563 0.35572 Eigenvalues --- 0.35574 0.35579 0.35644 0.35653 0.35743 Eigenvalues --- 0.35771 0.35856 0.35940 0.36088 0.36172 Eigenvalues --- 0.36771 0.42241 0.42346 0.42388 0.42449 Eigenvalues --- 0.42554 0.42679 0.42689 0.42810 0.45788 Eigenvalues --- 0.46083 0.46356 0.46408 0.46593 0.46723 Eigenvalues --- 0.46869 0.46962 0.47044 0.47097 0.47163 Eigenvalues --- 0.47230 0.47342 0.47411 0.47766 0.50062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.00214272D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05933 0.07287 -0.04472 -0.07442 0.00106 RFO-DIIS coefs: -0.00828 -0.00585 Iteration 1 RMS(Cart)= 0.00042711 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19745 -0.00000 0.00013 -0.00008 0.00005 3.19750 R2 3.78472 0.00002 -0.00044 0.00034 -0.00010 3.78462 R3 3.50721 0.00002 -0.00001 0.00007 0.00006 3.50727 R4 3.64462 -0.00002 0.00018 -0.00023 -0.00005 3.64458 R5 3.54393 0.00002 -0.00005 0.00016 0.00011 3.54404 R6 2.75552 -0.00002 0.00007 -0.00008 -0.00002 2.75551 R7 2.91524 0.00003 -0.00001 0.00010 0.00010 2.91534 R8 2.87722 -0.00000 -0.00002 0.00001 -0.00002 2.87720 R9 2.89729 0.00001 -0.00004 0.00005 0.00002 2.89731 R10 2.87520 -0.00001 0.00006 -0.00006 0.00000 2.87521 R11 2.06027 -0.00001 0.00001 -0.00004 -0.00002 2.06025 R12 2.06781 -0.00000 -0.00001 -0.00000 -0.00001 2.06780 R13 2.06098 0.00001 -0.00002 0.00004 0.00002 2.06101 R14 2.06437 0.00000 -0.00001 0.00001 0.00000 2.06437 R15 2.63640 -0.00000 -0.00000 -0.00001 -0.00001 2.63639 R16 2.64339 0.00001 -0.00001 0.00003 0.00003 2.64342 R17 2.62275 0.00003 -0.00002 0.00008 0.00005 2.62280 R18 2.03996 0.00001 -0.00002 0.00004 0.00002 2.03998 R19 2.61680 0.00004 -0.00005 0.00012 0.00007 2.61688 R20 3.64245 -0.00001 0.00001 -0.00005 -0.00004 3.64241 R21 2.63204 -0.00002 0.00002 -0.00005 -0.00003 2.63201 R22 2.04339 0.00001 -0.00002 0.00004 0.00003 2.04341 R23 2.62405 0.00002 -0.00002 0.00004 0.00002 2.62407 R24 2.04729 -0.00001 0.00001 -0.00002 -0.00001 2.04728 R25 2.04590 -0.00000 0.00001 -0.00001 -0.00001 2.04589 R26 2.06340 0.00001 -0.00001 0.00003 0.00002 2.06342 R27 2.06202 -0.00001 0.00001 -0.00003 -0.00002 2.06200 R28 2.06301 -0.00000 0.00000 -0.00001 -0.00001 2.06300 R29 2.64121 0.00002 -0.00003 0.00007 0.00004 2.64125 R30 2.63717 0.00002 -0.00002 0.00005 0.00003 2.63721 R31 2.62779 0.00001 -0.00002 0.00004 0.00002 2.62781 R32 2.04660 0.00000 -0.00001 0.00001 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3.14000 D140 -0.00216 -0.00000 0.00000 -0.00002 -0.00001 -0.00218 D141 0.00264 0.00000 0.00002 0.00000 0.00002 0.00266 D142 -3.14057 0.00000 0.00001 0.00003 0.00004 -3.14053 D143 -3.13836 0.00000 0.00000 0.00001 0.00001 -3.13835 D144 0.00161 0.00000 -0.00001 0.00004 0.00003 0.00164 D145 0.00163 0.00000 0.00002 -0.00004 -0.00002 0.00160 D146 -3.13959 0.00000 -0.00003 0.00006 0.00003 -3.13956 D147 -3.13835 -0.00000 0.00003 -0.00007 -0.00004 -3.13840 D148 0.00362 0.00000 -0.00002 0.00003 0.00002 0.00363 D149 3.07032 -0.00000 -0.00010 -0.00007 -0.00017 3.07015 D150 -0.06977 0.00000 -0.00016 0.00006 -0.00011 -0.06988 D151 0.00973 -0.00000 -0.00001 -0.00008 -0.00008 0.00964 D152 -3.13036 -0.00000 -0.00007 0.00005 -0.00002 -3.13038 D153 -3.10441 0.00000 0.00009 0.00009 0.00018 -3.10423 D154 0.03370 0.00000 0.00007 0.00003 0.00010 0.03380 D155 -0.04275 0.00000 -0.00001 0.00009 0.00008 -0.04267 D156 3.09536 0.00000 -0.00002 0.00002 0.00000 3.09537 D157 0.02362 0.00000 0.00001 0.00002 0.00003 0.02365 D158 -3.12641 0.00000 -0.00001 0.00007 0.00006 -3.12636 D159 -3.11946 -0.00000 0.00008 -0.00011 -0.00003 -3.11949 D160 0.01369 0.00000 0.00006 -0.00006 -0.00000 0.01369 D161 -0.02435 0.00000 -0.00001 0.00003 0.00002 -0.02432 D162 3.12591 -0.00000 -0.00001 -0.00000 -0.00002 3.12590 D163 3.12574 0.00000 0.00002 -0.00002 -0.00001 3.12573 D164 -0.00718 -0.00000 0.00001 -0.00006 -0.00005 -0.00723 D165 -0.00831 -0.00000 -0.00001 -0.00002 -0.00002 -0.00833 D166 -3.13490 -0.00000 0.00000 -0.00005 -0.00005 -3.13495 D167 3.12462 0.00000 0.00000 0.00002 0.00002 3.12464 D168 -0.00197 0.00000 0.00001 -0.00002 -0.00001 -0.00198 D169 0.04256 -0.00000 0.00001 -0.00004 -0.00003 0.04253 D170 -3.09562 0.00000 0.00003 0.00002 0.00005 -3.09557 D171 -3.11395 -0.00000 0.00000 -0.00001 -0.00000 -3.11395 D172 0.03105 0.00000 0.00002 0.00006 0.00008 0.03113 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001998 0.001800 NO RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-4.884702D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 -1.298253 -0.207861 -0.083022 2 8 0 0.010707 -0.244975 -1.154593 3 6 0 0.502237 -1.606811 -0.981373 4 6 0 -0.466998 -2.015331 0.147214 5 6 0 0.092919 -2.449288 1.493735 6 1 0 0.609122 -3.411323 1.420449 7 1 0 0.797686 -1.727586 1.908393 8 1 0 -0.711806 -2.573495 2.221999 9 1 0 -1.147660 -2.785290 -0.216762 10 6 0 1.990054 -1.588820 -0.658519 11 6 0 2.703121 -0.390472 -0.615438 12 6 0 4.065477 -0.408903 -0.350884 13 6 0 4.756755 -1.587821 -0.127424 14 6 0 4.044321 -2.783500 -0.179191 15 6 0 2.681305 -2.785947 -0.444496 16 1 0 2.155049 -3.731305 -0.482727 17 1 0 4.563836 -3.719180 -0.010954 18 1 0 5.818442 -1.582557 0.077668 19 35 0 5.023834 1.262714 -0.301586 20 1 0 2.192427 0.542481 -0.800198 21 6 0 0.256844 -2.362570 -2.292590 22 1 0 0.814485 -1.901582 -3.110395 23 1 0 0.569043 -3.404726 -2.208453 24 1 0 -0.806274 -2.343362 -2.539976 25 6 0 -1.014415 0.413728 1.642575 26 6 0 0.151509 1.149733 1.871606 27 6 0 0.458038 1.620954 3.143494 28 6 0 -0.404316 1.373071 4.207596 29 6 0 -1.571982 0.650853 3.987413 30 6 0 -1.873069 0.169352 2.715212 31 1 0 -2.792662 -0.381568 2.570972 32 1 0 -2.256400 0.460287 4.805829 33 1 0 -0.169981 1.743825 5.198282 34 1 0 1.368721 2.186905 3.300153 35 1 0 0.825479 1.366639 1.052069 36 6 0 -1.718017 1.534969 -0.794319 37 6 0 -1.260611 2.011391 -2.028094 38 6 0 -1.637613 3.266739 -2.505924 39 6 0 -2.485555 4.077279 -1.760862 40 6 0 -2.955901 3.618864 -0.532992 41 6 0 -2.575268 2.366521 -0.063341 42 1 0 -2.960320 2.038636 0.894871 43 1 0 -3.619017 4.237275 0.061357 44 1 0 -2.776980 5.053835 -2.129765 45 1 0 -1.263444 3.607795 -3.464808 46 1 0 -0.602489 1.399245 -2.626977 47 6 0 -3.040627 -0.869837 -0.290724 48 6 0 -3.869881 -0.434183 -1.327922 49 6 0 -5.130536 -0.994289 -1.522301 50 6 0 -5.597733 -1.982624 -0.664671 51 6 0 -4.783295 -2.428893 0.373043 52 6 0 -3.511155 -1.895355 0.540406 53 1 0 -2.885435 -2.292329 1.328512 54 1 0 -5.132686 -3.203482 1.045488 55 1 0 -6.583837 -2.408702 -0.806133 56 1 0 -5.748131 -0.648314 -2.342744 57 1 0 -3.536857 0.347759 -1.995949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1765321 0.0813368 0.0757443 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3779.7831150460 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.51D-06 NBF= 1027 NBsUse= 1017 1.00D-06 EigRej= 9.85D-07 NBFU= 1017 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409569/Gau-111591.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000255 -0.000028 -0.000007 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47425728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3567 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-14 for 1912 1885. Error on total polarization charges = 0.02342 SCF Done: E(RB3LYP) = -4073.67407395 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0021 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 15 -0.000058656 0.000005575 0.000019460 2 8 0.000022177 -0.000015080 -0.000012227 3 6 -0.000026690 -0.000001887 0.000001234 4 6 0.000031031 0.000001912 -0.000000422 5 6 -0.000006072 0.000003251 0.000001583 6 1 0.000001206 -0.000000006 0.000001027 7 1 -0.000002075 -0.000004894 0.000000328 8 1 -0.000002098 -0.000001100 0.000000198 9 1 0.000001354 -0.000003325 0.000002755 10 6 -0.000002652 -0.000004807 0.000000091 11 6 0.000012027 0.000003277 -0.000000752 12 6 -0.000029866 -0.000016378 0.000004857 13 6 0.000022173 0.000011655 -0.000008353 14 6 -0.000006270 -0.000016676 0.000007977 15 6 0.000002183 0.000006119 -0.000008274 16 1 -0.000000448 -0.000004696 -0.000001859 17 1 -0.000003212 -0.000004867 -0.000000637 18 1 -0.000002384 -0.000006723 0.000000816 19 35 0.000004914 0.000004203 -0.000003959 20 1 -0.000002261 -0.000001212 -0.000000303 21 6 0.000010743 0.000001849 -0.000001932 22 1 -0.000000200 -0.000002987 0.000001800 23 1 -0.000000161 -0.000001515 0.000000831 24 1 0.000001910 -0.000002618 0.000000489 25 6 0.000003229 0.000000918 0.000003259 26 6 -0.000003915 0.000002417 0.000000970 27 6 -0.000002905 -0.000002386 0.000002832 28 6 -0.000003643 -0.000003939 -0.000001831 29 6 0.000000170 0.000007728 -0.000003383 30 6 -0.000001077 0.000000116 -0.000005260 31 1 -0.000000766 -0.000000293 0.000000353 32 1 -0.000002633 0.000000760 0.000000152 33 1 -0.000003206 0.000001818 -0.000001760 34 1 -0.000003073 0.000001066 -0.000002656 35 1 -0.000000837 -0.000000069 -0.000001353 36 6 0.000027945 0.000009553 0.000010544 37 6 0.000000325 0.000000316 -0.000001665 38 6 -0.000004394 0.000003260 0.000002805 39 6 -0.000002649 0.000006245 0.000007551 40 6 0.000006474 -0.000001497 -0.000008404 41 6 -0.000008501 0.000000965 -0.000008052 42 1 0.000001597 0.000003461 0.000000768 43 1 -0.000001205 0.000004528 0.000001785 44 1 0.000001048 0.000003322 0.000000341 45 1 0.000001517 0.000002295 0.000000338 46 1 0.000000640 0.000001999 -0.000000779 47 6 0.000014343 0.000000300 -0.000017161 48 6 -0.000001140 -0.000004458 0.000008104 49 6 -0.000000760 0.000005757 0.000002368 50 6 0.000001933 0.000006620 -0.000001594 51 6 0.000005036 -0.000004966 0.000003130 52 6 0.000002132 0.000001250 -0.000000969 53 1 -0.000000135 0.000000094 -0.000000176 54 1 0.000000101 0.000000444 0.000001058 55 1 0.000003207 0.000000054 0.000001615 56 1 0.000003733 0.000000921 0.000001276 57 1 0.000000734 0.000002331 0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058656 RMS 0.000008329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016116 RMS 0.000003113 Search for a local minimum. Step number 8 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.86D-07 DEPred=-4.88D-08 R= 5.85D+00 Trust test= 5.85D+00 RLast= 2.41D-03 DXMaxT set to 1.62D-01 ITU= 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00236 0.00326 0.00403 0.00467 0.00474 Eigenvalues --- 0.00569 0.00706 0.00872 0.01321 0.01417 Eigenvalues --- 0.01450 0.01559 0.02041 0.02129 0.02135 Eigenvalues --- 0.02139 0.02151 0.02163 0.02167 0.02174 Eigenvalues --- 0.02178 0.02181 0.02190 0.02192 0.02192 Eigenvalues --- 0.02203 0.02203 0.02206 0.02212 0.02212 Eigenvalues --- 0.02213 0.02213 0.02215 0.02216 0.02217 Eigenvalues --- 0.02218 0.02219 0.02225 0.02231 0.02243 Eigenvalues --- 0.02255 0.02264 0.02269 0.02332 0.02558 Eigenvalues --- 0.03627 0.03993 0.04819 0.05343 0.05404 Eigenvalues --- 0.05561 0.05605 0.05632 0.05846 0.06568 Eigenvalues --- 0.09357 0.09512 0.10659 0.12849 0.13550 Eigenvalues --- 0.14674 0.15452 0.15888 0.15928 0.15995 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.16044 0.16079 Eigenvalues --- 0.16121 0.16862 0.16900 0.17892 0.19263 Eigenvalues --- 0.20567 0.21939 0.21988 0.21997 0.22000 Eigenvalues --- 0.22010 0.22042 0.22068 0.22446 0.22676 Eigenvalues --- 0.23447 0.23513 0.23555 0.23639 0.24998 Eigenvalues --- 0.25158 0.26010 0.27024 0.29141 0.29457 Eigenvalues --- 0.29722 0.30152 0.30250 0.33669 0.34296 Eigenvalues --- 0.34455 0.34520 0.34608 0.34632 0.34744 Eigenvalues --- 0.34800 0.34840 0.35490 0.35509 0.35523 Eigenvalues --- 0.35534 0.35538 0.35557 0.35560 0.35564 Eigenvalues --- 0.35576 0.35586 0.35648 0.35666 0.35741 Eigenvalues --- 0.35774 0.35831 0.35961 0.36101 0.36228 Eigenvalues --- 0.36544 0.42227 0.42330 0.42388 0.42428 Eigenvalues --- 0.42595 0.42631 0.42698 0.42797 0.45554 Eigenvalues --- 0.46054 0.46337 0.46378 0.46462 0.46612 Eigenvalues --- 0.46740 0.46909 0.47021 0.47112 0.47166 Eigenvalues --- 0.47250 0.47360 0.47459 0.47724 0.49765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.91946720D-08. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.07969 0.15231 -0.25196 0.01658 0.00304 RFO-DIIS coefs: 0.00263 -0.00229 0.00000 Iteration 1 RMS(Cart)= 0.00028526 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19750 -0.00001 0.00005 -0.00005 0.00000 3.19750 R2 3.78462 0.00002 -0.00016 0.00023 0.00007 3.78469 R3 3.50727 0.00000 0.00004 -0.00001 0.00003 3.50730 R4 3.64458 -0.00002 0.00005 -0.00016 -0.00011 3.64447 R5 3.54404 0.00001 0.00005 0.00004 0.00009 3.54413 R6 2.75551 -0.00001 0.00002 -0.00005 -0.00003 2.75548 R7 2.91534 -0.00000 0.00003 -0.00001 0.00002 2.91536 R8 2.87720 0.00000 -0.00001 0.00001 0.00000 2.87720 R9 2.89731 0.00000 0.00000 0.00001 0.00001 2.89733 R10 2.87521 -0.00001 0.00001 -0.00003 -0.00002 2.87519 R11 2.06025 -0.00000 -0.00001 -0.00001 -0.00001 2.06024 R12 2.06780 0.00000 -0.00000 0.00001 0.00000 2.06780 R13 2.06101 0.00000 0.00001 0.00001 0.00002 2.06102 R14 2.06437 -0.00000 -0.00000 -0.00000 -0.00000 2.06437 R15 2.63639 -0.00000 0.00000 -0.00001 -0.00001 2.63639 R16 2.64342 0.00000 0.00001 -0.00000 0.00001 2.64343 R17 2.62280 0.00000 0.00002 0.00001 0.00003 2.62283 R18 2.03998 0.00000 0.00000 0.00001 0.00001 2.03999 R19 2.61688 0.00001 0.00002 0.00003 0.00005 2.61693 R20 3.64241 -0.00001 0.00004 -0.00012 -0.00008 3.64233 R21 2.63201 -0.00001 0.00000 -0.00004 -0.00004 2.63197 R22 2.04341 0.00000 0.00001 0.00001 0.00002 2.04343 R23 2.62407 0.00001 0.00000 0.00001 0.00002 2.62409 R24 2.04728 -0.00000 -0.00000 -0.00000 -0.00001 2.04727 R25 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 R26 2.06342 0.00000 0.00001 0.00000 0.00001 2.06343 R27 2.06200 -0.00000 -0.00001 -0.00000 -0.00001 2.06199 R28 2.06300 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R29 2.64125 0.00000 0.00002 0.00000 0.00002 2.64127 R30 2.63721 0.00000 0.00001 0.00000 0.00002 2.63722 R31 2.62781 0.00000 0.00001 0.00000 0.00001 2.62782 R32 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R33 2.63033 0.00000 0.00001 0.00000 0.00001 2.63034 R34 2.04771 -0.00000 0.00000 -0.00000 0.00000 2.04771 R35 2.62769 0.00000 0.00001 0.00001 0.00002 2.62770 R36 2.04740 -0.00000 0.00000 -0.00000 0.00000 2.04740 R37 2.63276 -0.00000 0.00001 -0.00001 -0.00000 2.63275 R38 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R39 2.04402 -0.00000 -0.00001 0.00000 -0.00001 2.04402 R40 2.64454 0.00000 -0.00000 0.00000 -0.00000 2.64453 R41 2.64608 0.00001 0.00002 0.00002 0.00004 2.64612 R42 2.63639 0.00001 0.00003 -0.00000 0.00003 2.63641 R43 2.04100 -0.00000 -0.00000 -0.00000 -0.00001 2.04099 R44 2.62604 0.00000 0.00000 -0.00001 -0.00000 2.62604 R45 2.04909 -0.00000 0.00000 -0.00000 0.00000 2.04910 R46 2.63143 0.00001 0.00003 0.00000 0.00003 2.63146 R47 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R48 2.62789 -0.00000 0.00001 -0.00001 -0.00000 2.62788 R49 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R50 2.04749 0.00000 0.00000 -0.00000 -0.00000 2.04749 R51 2.64105 0.00000 0.00003 -0.00001 0.00002 2.64107 R52 2.64822 0.00000 0.00001 -0.00000 0.00001 2.64823 R53 2.63259 0.00000 0.00000 0.00001 0.00001 2.63260 R54 2.04283 0.00000 -0.00000 0.00001 0.00001 2.04283 R55 2.62570 0.00000 0.00001 0.00000 0.00001 2.62571 R56 2.04776 -0.00000 0.00000 -0.00000 0.00000 2.04776 R57 2.63162 0.00001 0.00001 0.00001 0.00002 2.63164 R58 2.04750 -0.00000 -0.00000 -0.00000 -0.00000 2.04750 R59 2.62598 -0.00000 0.00001 -0.00001 -0.00001 2.62598 R60 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04775 R61 2.04425 -0.00000 0.00000 -0.00000 -0.00000 2.04425 A1 1.29940 -0.00000 0.00004 -0.00006 -0.00001 1.29938 A2 2.06900 -0.00000 -0.00010 -0.00001 -0.00011 2.06890 A3 1.52541 0.00001 -0.00002 0.00009 0.00007 1.52548 A4 2.26638 0.00000 0.00002 0.00007 0.00009 2.26647 A5 1.70308 -0.00000 0.00006 -0.00004 0.00001 1.70310 A6 2.81861 0.00000 0.00002 0.00002 0.00004 2.81865 A7 1.65067 0.00000 -0.00005 -0.00001 -0.00006 1.65061 A8 1.64440 -0.00000 -0.00007 0.00009 0.00003 1.64443 A9 1.94257 -0.00000 0.00008 -0.00008 0.00001 1.94258 A10 1.64679 -0.00000 0.00002 -0.00005 -0.00003 1.64675 A11 1.77831 0.00001 -0.00006 0.00008 0.00002 1.77832 A12 1.69354 0.00000 -0.00000 0.00001 0.00001 1.69355 A13 1.92150 0.00000 -0.00000 0.00005 0.00005 1.92155 A14 1.88055 0.00000 -0.00001 0.00002 0.00001 1.88056 A15 2.05097 -0.00000 -0.00001 -0.00002 -0.00003 2.05093 A16 1.97638 -0.00000 0.00000 -0.00003 -0.00003 1.97635 A17 1.92152 0.00000 0.00002 -0.00002 0.00000 1.92152 A18 1.50844 -0.00000 0.00002 -0.00004 -0.00002 1.50841 A19 2.10818 0.00000 -0.00002 0.00000 -0.00002 2.10816 A20 1.91757 -0.00000 0.00005 0.00002 0.00007 1.91764 A21 2.08489 -0.00000 -0.00003 -0.00000 -0.00003 2.08486 A22 1.91243 0.00000 0.00003 -0.00001 0.00002 1.91245 A23 1.90052 -0.00000 -0.00003 0.00003 -0.00001 1.90051 A24 1.94453 -0.00000 -0.00003 0.00000 -0.00003 1.94450 A25 1.96659 0.00000 -0.00001 0.00002 0.00001 1.96660 A26 1.92978 -0.00000 0.00001 -0.00000 0.00001 1.92979 A27 1.87801 0.00000 0.00001 -0.00000 0.00001 1.87801 A28 1.86732 0.00000 0.00001 0.00000 0.00001 1.86733 A29 1.87318 0.00000 0.00001 -0.00002 -0.00000 1.87317 A30 2.11315 0.00001 0.00000 0.00002 0.00002 2.11317 A31 2.10043 -0.00001 0.00000 -0.00002 -0.00002 2.10041 A32 2.06894 0.00000 -0.00000 0.00000 0.00000 2.06895 A33 2.08999 0.00000 0.00001 0.00003 0.00004 2.09003 A34 2.08893 -0.00000 -0.00001 -0.00001 -0.00002 2.08891 A35 2.10419 -0.00000 -0.00000 -0.00002 -0.00002 2.10417 A36 2.13183 -0.00001 -0.00002 -0.00006 -0.00008 2.13175 A37 2.07305 0.00000 0.00001 0.00003 0.00004 2.07309 A38 2.07830 0.00000 0.00001 0.00003 0.00004 2.07833 A39 2.05953 0.00000 0.00001 0.00004 0.00005 2.05957 A40 2.11366 -0.00000 -0.00000 -0.00005 -0.00005 2.11361 A41 2.11000 -0.00000 -0.00001 0.00001 0.00000 2.11000 A42 2.10680 0.00000 -0.00000 0.00000 -0.00000 2.10680 A43 2.08332 -0.00000 -0.00000 -0.00001 -0.00001 2.08331 A44 2.09306 0.00000 0.00000 0.00001 0.00001 2.09308 A45 2.10922 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3.09537 -0.00000 -0.00017 0.00015 -0.00002 3.09535 D157 0.02365 0.00000 -0.00004 0.00005 0.00000 0.02365 D158 -3.12636 -0.00000 -0.00001 0.00001 0.00001 -3.12635 D159 -3.11949 0.00000 -0.00007 0.00006 -0.00001 -3.11950 D160 0.01369 -0.00000 -0.00003 0.00003 -0.00000 0.01368 D161 -0.02432 -0.00000 -0.00004 0.00005 0.00000 -0.02432 D162 3.12590 -0.00000 0.00002 -0.00003 -0.00001 3.12589 D163 3.12573 0.00000 -0.00008 0.00008 -0.00000 3.12573 D164 -0.00723 0.00000 -0.00002 0.00001 -0.00001 -0.00724 D165 -0.00833 0.00000 0.00004 -0.00004 -0.00000 -0.00834 D166 -3.13495 -0.00000 0.00005 -0.00007 -0.00002 -3.13497 D167 3.12464 0.00000 -0.00002 0.00003 0.00001 3.12465 D168 -0.00198 -0.00000 -0.00001 -0.00000 -0.00001 -0.00199 D169 0.04253 -0.00000 0.00005 -0.00006 -0.00001 0.04253 D170 -3.09557 0.00000 0.00009 -0.00006 0.00002 -3.09554 D171 -3.11395 0.00000 0.00004 -0.00003 0.00001 -3.11394 D172 0.03113 0.00000 0.00007 -0.00003 0.00004 0.03117 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001542 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-1.877439D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.692 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0027 -DE/DX = 0.0 ! ! R3 R(1,25) 1.856 -DE/DX = 0.0 ! ! R4 R(1,36) 1.9286 -DE/DX = 0.0 ! ! R5 R(1,47) 1.8754 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4582 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5427 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5226 -DE/DX = 0.0 ! ! R9 R(3,21) 1.5332 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5215 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0902 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0906 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0924 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3951 -DE/DX = 0.0 ! ! R16 R(10,15) 1.3988 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3879 -DE/DX = 0.0 ! ! R18 R(11,20) 1.0795 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3848 -DE/DX = 0.0 ! ! R20 R(12,19) 1.9275 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3928 -DE/DX = 0.0 ! ! R22 R(13,18) 1.0813 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3886 -DE/DX = 0.0 ! ! R24 R(14,17) 1.0834 -DE/DX = 0.0 ! ! R25 R(15,16) 1.0826 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0919 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0912 -DE/DX = 0.0 ! ! R28 R(21,24) 1.0917 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3977 -DE/DX = 0.0 ! ! R30 R(25,30) 1.3955 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3906 -DE/DX = 0.0 ! ! R32 R(26,35) 1.083 -DE/DX = 0.0 ! ! R33 R(27,28) 1.3919 -DE/DX = 0.0 ! ! R34 R(27,34) 1.0836 -DE/DX = 0.0 ! ! R35 R(28,29) 1.3905 -DE/DX = 0.0 ! ! R36 R(28,33) 1.0834 -DE/DX = 0.0 ! ! R37 R(29,30) 1.3932 -DE/DX = 0.0 ! ! R38 R(29,32) 1.0838 -DE/DX = 0.0 ! ! R39 R(30,31) 1.0817 -DE/DX = 0.0 ! ! R40 R(36,37) 1.3994 -DE/DX = 0.0 ! ! R41 R(36,41) 1.4002 -DE/DX = 0.0 ! ! R42 R(37,38) 1.3951 -DE/DX = 0.0 ! ! R43 R(37,46) 1.0801 -DE/DX = 0.0 ! ! R44 R(38,39) 1.3896 -DE/DX = 0.0 ! ! R45 R(38,45) 1.0843 -DE/DX = 0.0 ! ! R46 R(39,40) 1.3925 -DE/DX = 0.0 ! ! R47 R(39,44) 1.0838 -DE/DX = 0.0 ! ! R48 R(40,41) 1.3906 -DE/DX = 0.0 ! ! R49 R(40,43) 1.0842 -DE/DX = 0.0 ! ! R50 R(41,42) 1.0835 -DE/DX = 0.0 ! ! R51 R(47,48) 1.3976 -DE/DX = 0.0 ! ! R52 R(47,52) 1.4014 -DE/DX = 0.0 ! ! R53 R(48,49) 1.3931 -DE/DX = 0.0 ! ! R54 R(48,57) 1.081 -DE/DX = 0.0 ! ! R55 R(49,50) 1.3895 -DE/DX = 0.0 ! ! R56 R(49,56) 1.0836 -DE/DX = 0.0 ! ! R57 R(50,51) 1.3926 -DE/DX = 0.0 ! ! R58 R(50,55) 1.0835 -DE/DX = 0.0 ! ! R59 R(51,52) 1.3896 -DE/DX = 0.0 ! ! R60 R(51,54) 1.0836 -DE/DX = 0.0 ! ! R61 R(52,53) 1.0818 -DE/DX = 0.0 ! ! A1 A(2,1,4) 74.45 -DE/DX = 0.0 ! ! A2 A(2,1,25) 118.5452 -DE/DX = 0.0 ! ! A3 A(2,1,36) 87.3994 -DE/DX = 0.0 ! ! A4 A(2,1,47) 129.8541 -DE/DX = 0.0 ! ! A5 A(4,1,25) 97.5793 -DE/DX = 0.0 ! ! A6 A(4,1,36) 161.4947 -DE/DX = 0.0 ! ! A7 A(4,1,47) 94.5763 -DE/DX = 0.0 ! ! A8 A(25,1,36) 94.2173 -DE/DX = 0.0 ! ! A9 A(25,1,47) 111.301 -DE/DX = 0.0 ! ! A10 A(36,1,47) 94.3538 -DE/DX = 0.0 ! ! A11 A(1,2,3) 101.8895 -DE/DX = 0.0 ! ! A12 A(2,3,4) 97.0327 -DE/DX = 0.0 ! ! A13 A(2,3,10) 110.0937 -DE/DX = 0.0 ! ! A14 A(2,3,21) 107.7476 -DE/DX = 0.0 ! ! A15 A(4,3,10) 117.5119 -DE/DX = 0.0 ! ! A16 A(4,3,21) 113.2381 -DE/DX = 0.0 ! ! A17 A(10,3,21) 110.0948 -DE/DX = 0.0 ! ! A18 A(1,4,3) 86.427 -DE/DX = 0.0 ! ! A19 A(1,4,5) 120.7901 -DE/DX = 0.0 ! ! A20 A(1,4,9) 109.8685 -DE/DX = 0.0 ! ! A21 A(3,4,5) 119.4555 -DE/DX = 0.0 ! ! A22 A(3,4,9) 109.5739 -DE/DX = 0.0 ! ! A23 A(5,4,9) 108.8918 -DE/DX = 0.0 ! ! A24 A(4,5,6) 111.4133 -DE/DX = 0.0 ! ! A25 A(4,5,7) 112.6774 -DE/DX = 0.0 ! ! A26 A(4,5,8) 110.5685 -DE/DX = 0.0 ! ! A27 A(6,5,7) 107.6019 -DE/DX = 0.0 ! ! A28 A(6,5,8) 106.9896 -DE/DX = 0.0 ! ! A29 A(7,5,8) 107.3252 -DE/DX = 0.0 ! ! A30 A(3,10,11) 121.0745 -DE/DX = 0.0 ! ! A31 A(3,10,15) 120.3459 -DE/DX = 0.0 ! ! A32 A(11,10,15) 118.5417 -DE/DX = 0.0 ! ! A33 A(10,11,12) 119.7474 -DE/DX = 0.0 ! ! A34 A(10,11,20) 119.6868 -DE/DX = 0.0 ! ! A35 A(12,11,20) 120.5615 -DE/DX = 0.0 ! ! A36 A(11,12,13) 122.1447 -DE/DX = 0.0 ! ! A37 A(11,12,19) 118.7772 -DE/DX = 0.0 ! ! A38 A(13,12,19) 119.0776 -DE/DX = 0.0 ! ! A39 A(12,13,14) 118.0022 -DE/DX = 0.0 ! ! A40 A(12,13,18) 121.1036 -DE/DX = 0.0 ! ! A41 A(14,13,18) 120.8939 -DE/DX = 0.0 ! ! A42 A(13,14,15) 120.7106 -DE/DX = 0.0 ! ! A43 A(13,14,17) 119.3656 -DE/DX = 0.0 ! ! A44 A(15,14,17) 119.9238 -DE/DX = 0.0 ! ! A45 A(10,15,14) 120.8493 -DE/DX = 0.0 ! ! A46 A(10,15,16) 120.1109 -DE/DX = 0.0 ! ! A47 A(14,15,16) 119.0398 -DE/DX = 0.0 ! ! A48 A(3,21,22) 110.5291 -DE/DX = 0.0 ! ! A49 A(3,21,23) 111.0422 -DE/DX = 0.0 ! ! A50 A(3,21,24) 109.9373 -DE/DX = 0.0 ! ! A51 A(22,21,23) 108.3519 -DE/DX = 0.0 ! ! A52 A(22,21,24) 108.674 -DE/DX = 0.0 ! ! A53 A(23,21,24) 108.2344 -DE/DX = 0.0 ! ! A54 A(1,25,26) 117.1478 -DE/DX = 0.0 ! ! A55 A(1,25,30) 124.1858 -DE/DX = 0.0 ! ! A56 A(26,25,30) 118.6539 -DE/DX = 0.0 ! ! A57 A(25,26,27) 120.8105 -DE/DX = 0.0 ! ! A58 A(25,26,35) 120.0385 -DE/DX = 0.0 ! ! A59 A(27,26,35) 119.1491 -DE/DX = 0.0 ! ! A60 A(26,27,28) 120.1537 -DE/DX = 0.0 ! ! A61 A(26,27,34) 119.6352 -DE/DX = 0.0 ! ! A62 A(28,27,34) 120.2101 -DE/DX = 0.0 ! ! A63 A(27,28,29) 119.4524 -DE/DX = 0.0 ! ! A64 A(27,28,33) 120.2718 -DE/DX = 0.0 ! ! A65 A(29,28,33) 120.2752 -DE/DX = 0.0 ! ! A66 A(28,29,30) 120.3697 -DE/DX = 0.0 ! ! A67 A(28,29,32) 120.1365 -DE/DX = 0.0 ! ! A68 A(30,29,32) 119.4936 -DE/DX = 0.0 ! ! A69 A(25,30,29) 120.5555 -DE/DX = 0.0 ! ! A70 A(25,30,31) 120.6498 -DE/DX = 0.0 ! ! A71 A(29,30,31) 118.7857 -DE/DX = 0.0 ! ! A72 A(1,36,37) 124.1705 -DE/DX = 0.0 ! ! A73 A(1,36,41) 118.5136 -DE/DX = 0.0 ! ! A74 A(37,36,41) 117.2691 -DE/DX = 0.0 ! ! A75 A(36,37,38) 121.3301 -DE/DX = 0.0 ! ! A76 A(36,37,46) 119.6744 -DE/DX = 0.0 ! ! A77 A(38,37,46) 118.9955 -DE/DX = 0.0 ! ! A78 A(37,38,39) 120.4041 -DE/DX = 0.0 ! ! A79 A(37,38,45) 119.5149 -DE/DX = 0.0 ! ! A80 A(39,38,45) 120.081 -DE/DX = 0.0 ! ! A81 A(38,39,40) 119.1343 -DE/DX = 0.0 ! ! A82 A(38,39,44) 120.4724 -DE/DX = 0.0 ! ! A83 A(40,39,44) 120.3933 -DE/DX = 0.0 ! ! A84 A(39,40,41) 120.1204 -DE/DX = 0.0 ! ! A85 A(39,40,43) 120.1467 -DE/DX = 0.0 ! ! A86 A(41,40,43) 119.7328 -DE/DX = 0.0 ! ! A87 A(36,41,40) 121.7408 -DE/DX = 0.0 ! ! A88 A(36,41,42) 119.9691 -DE/DX = 0.0 ! ! A89 A(40,41,42) 118.2901 -DE/DX = 0.0 ! ! A90 A(1,47,48) 121.5617 -DE/DX = 0.0 ! ! A91 A(1,47,52) 120.3022 -DE/DX = 0.0 ! ! A92 A(48,47,52) 117.9718 -DE/DX = 0.0 ! ! A93 A(47,48,49) 121.0079 -DE/DX = 0.0 ! ! A94 A(47,48,57) 120.0861 -DE/DX = 0.0 ! ! A95 A(49,48,57) 118.906 -DE/DX = 0.0 ! ! A96 A(48,49,50) 120.274 -DE/DX = 0.0 ! ! A97 A(48,49,56) 119.5392 -DE/DX = 0.0 ! ! A98 A(50,49,56) 120.185 -DE/DX = 0.0 ! ! A99 A(49,50,51) 119.4224 -DE/DX = 0.0 ! ! A100 A(49,50,55) 120.3414 -DE/DX = 0.0 ! ! A101 A(51,50,55) 120.2344 -DE/DX = 0.0 ! ! A102 A(50,51,52) 120.1393 -DE/DX = 0.0 ! ! A103 A(50,51,54) 120.1931 -DE/DX = 0.0 ! ! A104 A(52,51,54) 119.6621 -DE/DX = 0.0 ! ! A105 A(47,52,51) 121.1258 -DE/DX = 0.0 ! ! A106 A(47,52,53) 120.4251 -DE/DX = 0.0 ! ! A107 A(51,52,53) 118.4489 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 3.2339 -DE/DX = 0.0 ! ! D2 D(25,1,2,3) 93.4909 -DE/DX = 0.0 ! ! D3 D(36,1,2,3) -173.1213 -DE/DX = 0.0 ! ! D4 D(47,1,2,3) -79.6197 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -2.9966 -DE/DX = 0.0 ! ! D6 D(2,1,4,5) 119.4382 -DE/DX = 0.0 ! ! D7 D(2,1,4,9) -112.53 -DE/DX = 0.0 ! ! D8 D(25,1,4,3) -120.6002 -DE/DX = 0.0 ! ! D9 D(25,1,4,5) 1.8345 -DE/DX = 0.0 ! ! D10 D(25,1,4,9) 129.8664 -DE/DX = 0.0 ! ! D11 D(36,1,4,3) 8.5455 -DE/DX = 0.0 ! ! D12 D(36,1,4,5) 130.9802 -DE/DX = 0.0 ! ! D13 D(36,1,4,9) -100.9879 -DE/DX = 0.0 ! ! D14 D(47,1,4,3) 127.1718 -DE/DX = 0.0 ! ! D15 D(47,1,4,5) -110.3934 -DE/DX = 0.0 ! ! D16 D(47,1,4,9) 17.6385 -DE/DX = 0.0 ! ! D17 D(2,1,25,26) 16.8691 -DE/DX = 0.0 ! ! D18 D(2,1,25,30) -161.824 -DE/DX = 0.0 ! ! D19 D(4,1,25,26) 93.2489 -DE/DX = 0.0 ! ! D20 D(4,1,25,30) -85.4442 -DE/DX = 0.0 ! ! D21 D(36,1,25,26) -72.4617 -DE/DX = 0.0 ! ! D22 D(36,1,25,30) 108.8452 -DE/DX = 0.0 ! ! D23 D(47,1,25,26) -168.8032 -DE/DX = 0.0 ! ! D24 D(47,1,25,30) 12.5037 -DE/DX = 0.0 ! ! D25 D(2,1,36,37) 19.681 -DE/DX = 0.0 ! ! D26 D(2,1,36,41) -162.8786 -DE/DX = 0.0 ! ! D27 D(4,1,36,37) 8.5553 -DE/DX = 0.0 ! ! D28 D(4,1,36,41) -174.0043 -DE/DX = 0.0 ! ! D29 D(25,1,36,37) 138.1246 -DE/DX = 0.0 ! ! D30 D(25,1,36,41) -44.435 -DE/DX = 0.0 ! ! D31 D(47,1,36,37) -110.1029 -DE/DX = 0.0 ! ! D32 D(47,1,36,41) 67.3375 -DE/DX = 0.0 ! ! D33 D(2,1,47,48) -58.7267 -DE/DX = 0.0 ! ! D34 D(2,1,47,52) 116.5204 -DE/DX = 0.0 ! ! D35 D(4,1,47,48) -132.257 -DE/DX = 0.0 ! ! D36 D(4,1,47,52) 42.9902 -DE/DX = 0.0 ! ! D37 D(25,1,47,48) 127.7673 -DE/DX = 0.0 ! ! D38 D(25,1,47,52) -56.9856 -DE/DX = 0.0 ! ! D39 D(36,1,47,48) 31.5185 -DE/DX = 0.0 ! ! D40 D(36,1,47,52) -153.2343 -DE/DX = 0.0 ! ! D41 D(1,2,3,4) -4.0764 -DE/DX = 0.0 ! ! D42 D(1,2,3,10) -126.8097 -DE/DX = 0.0 ! ! D43 D(1,2,3,21) 113.1104 -DE/DX = 0.0 ! ! D44 D(2,3,4,1) 3.3758 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) -120.25 -DE/DX = 0.0 ! ! D46 D(2,3,4,9) 113.2044 -DE/DX = 0.0 ! ! D47 D(10,3,4,1) 120.4117 -DE/DX = 0.0 ! ! D48 D(10,3,4,5) -3.2141 -DE/DX = 0.0 ! ! D49 D(10,3,4,9) -129.7597 -DE/DX = 0.0 ! ! D50 D(21,3,4,1) -109.406 -DE/DX = 0.0 ! ! D51 D(21,3,4,5) 126.9682 -DE/DX = 0.0 ! ! D52 D(21,3,4,9) 0.4226 -DE/DX = 0.0 ! ! D53 D(2,3,10,11) -2.5168 -DE/DX = 0.0 ! ! D54 D(2,3,10,15) 179.7516 -DE/DX = 0.0 ! ! D55 D(4,3,10,11) -112.243 -DE/DX = 0.0 ! ! D56 D(4,3,10,15) 70.0255 -DE/DX = 0.0 ! ! D57 D(21,3,10,11) 116.133 -DE/DX = 0.0 ! ! D58 D(21,3,10,15) -61.5985 -DE/DX = 0.0 ! ! D59 D(2,3,21,22) 62.0524 -DE/DX = 0.0 ! ! D60 D(2,3,21,23) -177.6638 -DE/DX = 0.0 ! ! D61 D(2,3,21,24) -57.9161 -DE/DX = 0.0 ! ! D62 D(4,3,21,22) 168.1534 -DE/DX = 0.0 ! ! D63 D(4,3,21,23) -71.5627 -DE/DX = 0.0 ! ! D64 D(4,3,21,24) 48.185 -DE/DX = 0.0 ! ! D65 D(10,3,21,22) -58.0268 -DE/DX = 0.0 ! ! D66 D(10,3,21,23) 62.257 -DE/DX = 0.0 ! ! D67 D(10,3,21,24) -177.9953 -DE/DX = 0.0 ! ! D68 D(1,4,5,6) -173.5469 -DE/DX = 0.0 ! ! D69 D(1,4,5,7) -52.489 -DE/DX = 0.0 ! ! D70 D(1,4,5,8) 67.6114 -DE/DX = 0.0 ! ! D71 D(3,4,5,6) -68.8794 -DE/DX = 0.0 ! ! D72 D(3,4,5,7) 52.1785 -DE/DX = 0.0 ! ! D73 D(3,4,5,8) 172.2789 -DE/DX = 0.0 ! ! D74 D(9,4,5,6) 57.9854 -DE/DX = 0.0 ! ! D75 D(9,4,5,7) 179.0433 -DE/DX = 0.0 ! ! D76 D(9,4,5,8) -60.8563 -DE/DX = 0.0 ! ! D77 D(3,10,11,12) -178.4106 -DE/DX = 0.0 ! ! D78 D(3,10,11,20) 0.8438 -DE/DX = 0.0 ! ! D79 D(15,10,11,12) -0.6391 -DE/DX = 0.0 ! ! D80 D(15,10,11,20) 178.6154 -DE/DX = 0.0 ! ! D81 D(3,10,15,14) 178.536 -DE/DX = 0.0 ! ! D82 D(3,10,15,16) -1.5581 -DE/DX = 0.0 ! ! D83 D(11,10,15,14) 0.7476 -DE/DX = 0.0 ! ! D84 D(11,10,15,16) -179.3465 -DE/DX = 0.0 ! ! D85 D(10,11,12,13) 0.1498 -DE/DX = 0.0 ! ! D86 D(10,11,12,19) 179.8745 -DE/DX = 0.0 ! ! D87 D(20,11,12,13) -179.098 -DE/DX = 0.0 ! ! D88 D(20,11,12,19) 0.6266 -DE/DX = 0.0 ! ! D89 D(11,12,13,14) 0.245 -DE/DX = 0.0 ! ! D90 D(11,12,13,18) -179.9744 -DE/DX = 0.0 ! ! D91 D(19,12,13,14) -179.4789 -DE/DX = 0.0 ! ! D92 D(19,12,13,18) 0.3018 -DE/DX = 0.0 ! ! D93 D(12,13,14,15) -0.1393 -DE/DX = 0.0 ! ! D94 D(12,13,14,17) 179.7993 -DE/DX = 0.0 ! ! D95 D(18,13,14,15) -179.9205 -DE/DX = 0.0 ! ! D96 D(18,13,14,17) 0.0181 -DE/DX = 0.0 ! ! D97 D(13,14,15,10) -0.3606 -DE/DX = 0.0 ! ! D98 D(13,14,15,16) 179.7325 -DE/DX = 0.0 ! ! D99 D(17,14,15,10) 179.7011 -DE/DX = 0.0 ! ! D100 D(17,14,15,16) -0.2058 -DE/DX = 0.0 ! ! D101 D(1,25,26,27) -178.2475 -DE/DX = 0.0 ! ! D102 D(1,25,26,35) 2.251 -DE/DX = 0.0 ! ! D103 D(30,25,26,27) 0.5206 -DE/DX = 0.0 ! ! D104 D(30,25,26,35) -178.9809 -DE/DX = 0.0 ! ! D105 D(1,25,30,29) 178.6971 -DE/DX = 0.0 ! ! D106 D(1,25,30,31) -2.4111 -DE/DX = 0.0 ! ! D107 D(26,25,30,29) 0.0223 -DE/DX = 0.0 ! ! D108 D(26,25,30,31) 178.9141 -DE/DX = 0.0 ! ! D109 D(25,26,27,28) -0.5547 -DE/DX = 0.0 ! ! D110 D(25,26,27,34) 179.8026 -DE/DX = 0.0 ! ! D111 D(35,26,27,28) 178.9513 -DE/DX = 0.0 ! ! D112 D(35,26,27,34) -0.6915 -DE/DX = 0.0 ! ! D113 D(26,27,28,29) 0.0376 -DE/DX = 0.0 ! ! D114 D(26,27,28,33) -179.6744 -DE/DX = 0.0 ! ! D115 D(34,27,28,29) 179.6783 -DE/DX = 0.0 ! ! D116 D(34,27,28,33) -0.0337 -DE/DX = 0.0 ! ! D117 D(27,28,29,30) 0.5027 -DE/DX = 0.0 ! ! D118 D(27,28,29,32) -179.3636 -DE/DX = 0.0 ! ! D119 D(33,28,29,30) -179.7854 -DE/DX = 0.0 ! ! D120 D(33,28,29,32) 0.3483 -DE/DX = 0.0 ! ! D121 D(28,29,30,25) -0.5347 -DE/DX = 0.0 ! ! D122 D(28,29,30,31) -179.447 -DE/DX = 0.0 ! ! D123 D(32,29,30,25) 179.3324 -DE/DX = 0.0 ! ! D124 D(32,29,30,31) 0.4202 -DE/DX = 0.0 ! ! D125 D(1,36,37,38) 177.8291 -DE/DX = 0.0 ! ! D126 D(1,36,37,46) -2.1533 -DE/DX = 0.0 ! ! D127 D(41,36,37,38) 0.3594 -DE/DX = 0.0 ! ! D128 D(41,36,37,46) -179.623 -DE/DX = 0.0 ! ! D129 D(1,36,41,40) -177.96 -DE/DX = 0.0 ! ! D130 D(1,36,41,42) 2.0148 -DE/DX = 0.0 ! ! D131 D(37,36,41,40) -0.3424 -DE/DX = 0.0 ! ! D132 D(37,36,41,42) 179.6324 -DE/DX = 0.0 ! ! D133 D(36,37,38,39) -0.1281 -DE/DX = 0.0 ! ! D134 D(36,37,38,45) 179.829 -DE/DX = 0.0 ! ! D135 D(46,37,38,39) 179.8544 -DE/DX = 0.0 ! ! D136 D(46,37,38,45) -0.1885 -DE/DX = 0.0 ! ! D137 D(37,38,39,40) -0.1345 -DE/DX = 0.0 ! ! D138 D(37,38,39,44) 179.832 -DE/DX = 0.0 ! ! D139 D(45,38,39,40) 179.9087 -DE/DX = 0.0 ! ! D140 D(45,38,39,44) -0.1248 -DE/DX = 0.0 ! ! D141 D(38,39,40,41) 0.1523 -DE/DX = 0.0 ! ! D142 D(38,39,40,43) -179.9394 -DE/DX = 0.0 ! ! D143 D(44,39,40,41) -179.8142 -DE/DX = 0.0 ! ! D144 D(44,39,40,43) 0.0941 -DE/DX = 0.0 ! ! D145 D(39,40,41,36) 0.0919 -DE/DX = 0.0 ! ! D146 D(39,40,41,42) -179.8833 -DE/DX = 0.0 ! ! D147 D(43,40,41,36) -179.8168 -DE/DX = 0.0 ! ! D148 D(43,40,41,42) 0.208 -DE/DX = 0.0 ! ! D149 D(1,47,48,49) 175.9065 -DE/DX = 0.0 ! ! D150 D(1,47,48,57) -4.0037 -DE/DX = 0.0 ! ! D151 D(52,47,48,49) 0.5526 -DE/DX = 0.0 ! ! D152 D(52,47,48,57) -179.3576 -DE/DX = 0.0 ! ! D153 D(1,47,52,51) -177.8595 -DE/DX = 0.0 ! ! D154 D(1,47,52,53) 1.9365 -DE/DX = 0.0 ! ! D155 D(48,47,52,51) -2.4446 -DE/DX = 0.0 ! ! D156 D(48,47,52,53) 177.3514 -DE/DX = 0.0 ! ! D157 D(47,48,49,50) 1.355 -DE/DX = 0.0 ! ! D158 D(47,48,49,56) -179.127 -DE/DX = 0.0 ! ! D159 D(57,48,49,50) -178.7338 -DE/DX = 0.0 ! ! D160 D(57,48,49,56) 0.7842 -DE/DX = 0.0 ! ! D161 D(48,49,50,51) -1.3937 -DE/DX = 0.0 ! ! D162 D(48,49,50,55) 179.1007 -DE/DX = 0.0 ! ! D163 D(56,49,50,51) 179.0914 -DE/DX = 0.0 ! ! D164 D(56,49,50,55) -0.4142 -DE/DX = 0.0 ! ! D165 D(49,50,51,52) -0.4775 -DE/DX = 0.0 ! ! D166 D(49,50,51,54) -179.6196 -DE/DX = 0.0 ! ! D167 D(55,50,51,52) 179.0286 -DE/DX = 0.0 ! ! D168 D(55,50,51,54) -0.1134 -DE/DX = 0.0 ! ! D169 D(50,51,52,47) 2.437 -DE/DX = 0.0 ! ! D170 D(50,51,52,53) -177.363 -DE/DX = 0.0 ! ! D171 D(54,51,52,47) -178.4164 -DE/DX = 0.0 ! ! D172 D(54,51,52,53) 1.7836 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 -1.298253 -0.207861 -0.083022 2 8 0 0.010707 -0.244975 -1.154593 3 6 0 0.502237 -1.606811 -0.981373 4 6 0 -0.466998 -2.015331 0.147214 5 6 0 0.092919 -2.449288 1.493735 6 1 0 0.609122 -3.411323 1.420449 7 1 0 0.797686 -1.727586 1.908393 8 1 0 -0.711806 -2.573495 2.221999 9 1 0 -1.147660 -2.785290 -0.216762 10 6 0 1.990054 -1.588820 -0.658519 11 6 0 2.703121 -0.390472 -0.615438 12 6 0 4.065477 -0.408903 -0.350884 13 6 0 4.756755 -1.587821 -0.127424 14 6 0 4.044321 -2.783500 -0.179191 15 6 0 2.681305 -2.785947 -0.444496 16 1 0 2.155049 -3.731305 -0.482727 17 1 0 4.563836 -3.719180 -0.010954 18 1 0 5.818442 -1.582557 0.077668 19 35 0 5.023834 1.262714 -0.301586 20 1 0 2.192427 0.542481 -0.800198 21 6 0 0.256844 -2.362570 -2.292590 22 1 0 0.814485 -1.901582 -3.110395 23 1 0 0.569043 -3.404726 -2.208453 24 1 0 -0.806274 -2.343362 -2.539976 25 6 0 -1.014415 0.413728 1.642575 26 6 0 0.151509 1.149733 1.871606 27 6 0 0.458038 1.620954 3.143494 28 6 0 -0.404316 1.373071 4.207596 29 6 0 -1.571982 0.650853 3.987413 30 6 0 -1.873069 0.169352 2.715212 31 1 0 -2.792662 -0.381568 2.570972 32 1 0 -2.256400 0.460287 4.805829 33 1 0 -0.169981 1.743825 5.198282 34 1 0 1.368721 2.186905 3.300153 35 1 0 0.825479 1.366639 1.052069 36 6 0 -1.718017 1.534969 -0.794319 37 6 0 -1.260611 2.011391 -2.028094 38 6 0 -1.637613 3.266739 -2.505924 39 6 0 -2.485555 4.077279 -1.760862 40 6 0 -2.955901 3.618864 -0.532992 41 6 0 -2.575268 2.366521 -0.063341 42 1 0 -2.960320 2.038636 0.894871 43 1 0 -3.619017 4.237275 0.061357 44 1 0 -2.776980 5.053835 -2.129765 45 1 0 -1.263444 3.607795 -3.464808 46 1 0 -0.602489 1.399245 -2.626977 47 6 0 -3.040627 -0.869837 -0.290724 48 6 0 -3.869881 -0.434183 -1.327922 49 6 0 -5.130536 -0.994289 -1.522301 50 6 0 -5.597733 -1.982624 -0.664671 51 6 0 -4.783295 -2.428893 0.373043 52 6 0 -3.511155 -1.895355 0.540406 53 1 0 -2.885435 -2.292329 1.328512 54 1 0 -5.132686 -3.203482 1.045488 55 1 0 -6.583837 -2.408702 -0.806133 56 1 0 -5.748131 -0.648314 -2.342744 57 1 0 -3.536857 0.347759 -1.995949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1765321 0.0813368 0.0757443 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82204 -77.13442 -62.47625 -56.29603 -56.29224 Alpha occ. eigenvalues -- -56.29214 -19.12988 -10.24007 -10.23602 -10.19501 Alpha occ. eigenvalues -- -10.18991 -10.18923 -10.18806 -10.18701 -10.18608 Alpha occ. eigenvalues -- -10.18579 -10.18352 -10.18312 -10.18284 -10.18274 Alpha occ. eigenvalues -- -10.18255 -10.18195 -10.18121 -10.18093 -10.18044 Alpha occ. eigenvalues -- -10.17980 -10.17322 -10.17240 -10.17166 -10.17073 Alpha occ. eigenvalues -- -10.16921 -10.16866 -10.16423 -10.16336 -10.15876 Alpha occ. eigenvalues -- -8.69458 -6.61512 -6.52540 -6.51329 -6.51299 Alpha occ. eigenvalues -- -4.77817 -4.77748 -4.77429 -2.63582 -2.63228 Alpha occ. eigenvalues -- -2.63212 -2.62244 -2.62242 -1.03822 -0.88479 Alpha occ. eigenvalues -- -0.87175 -0.86645 -0.85533 -0.81902 -0.79186 Alpha occ. eigenvalues -- -0.78396 -0.76144 -0.75819 -0.75735 -0.75502 Alpha occ. eigenvalues -- -0.74574 -0.74264 -0.73690 -0.72691 -0.66856 Alpha occ. eigenvalues -- -0.64838 -0.62587 -0.61834 -0.61480 -0.61422 Alpha occ. eigenvalues -- -0.60842 -0.60266 -0.59828 -0.57733 -0.54705 Alpha occ. eigenvalues -- -0.53174 -0.52667 -0.51701 -0.51086 -0.49076 Alpha occ. eigenvalues -- -0.47596 -0.47234 -0.46746 -0.46293 -0.46054 Alpha occ. eigenvalues -- -0.45796 -0.45331 -0.44944 -0.44713 -0.44357 Alpha occ. eigenvalues -- -0.43319 -0.43003 -0.42564 -0.42305 -0.42003 Alpha occ. eigenvalues -- -0.41806 -0.40812 -0.40239 -0.39638 -0.39038 Alpha occ. eigenvalues -- -0.38970 -0.38381 -0.37558 -0.37339 -0.37044 Alpha occ. eigenvalues -- -0.36669 -0.35965 -0.35582 -0.35388 -0.35043 Alpha occ. eigenvalues -- -0.34364 -0.34187 -0.32489 -0.32074 -0.31384 Alpha occ. eigenvalues -- -0.29955 -0.29595 -0.27577 -0.26874 -0.26757 Alpha occ. eigenvalues -- -0.26621 -0.26364 -0.25582 -0.25166 -0.24590 Alpha occ. eigenvalues -- -0.23012 Alpha virt. eigenvalues -- -0.04217 -0.03258 -0.02996 -0.02819 -0.02449 Alpha virt. eigenvalues -- -0.02210 -0.01925 -0.01861 -0.00771 -0.00574 Alpha virt. eigenvalues -- 0.00400 0.00713 0.00786 0.01658 0.02037 Alpha virt. eigenvalues -- 0.02457 0.02649 0.03011 0.03532 0.03675 Alpha virt. eigenvalues -- 0.03790 0.04353 0.04479 0.04610 0.05021 Alpha virt. eigenvalues -- 0.05152 0.05342 0.05773 0.06080 0.06278 Alpha virt. eigenvalues -- 0.06616 0.06779 0.07323 0.07499 0.07633 Alpha virt. eigenvalues -- 0.08158 0.08447 0.08538 0.08749 0.08876 Alpha virt. eigenvalues -- 0.09063 0.09246 0.09521 0.09670 0.10038 Alpha virt. eigenvalues -- 0.10235 0.10357 0.10712 0.11159 0.11481 Alpha virt. eigenvalues -- 0.11644 0.11699 0.11829 0.12170 0.12346 Alpha virt. eigenvalues -- 0.12469 0.12959 0.13117 0.13237 0.13660 Alpha virt. eigenvalues -- 0.14044 0.14163 0.14228 0.14714 0.14890 Alpha virt. eigenvalues -- 0.15195 0.15364 0.15724 0.15853 0.16087 Alpha virt. eigenvalues -- 0.16305 0.16378 0.16524 0.16763 0.17150 Alpha virt. eigenvalues -- 0.17217 0.17291 0.17494 0.17755 0.17908 Alpha virt. eigenvalues -- 0.18073 0.18260 0.18636 0.18737 0.18944 Alpha virt. eigenvalues -- 0.19139 0.19330 0.19338 0.19612 0.19845 Alpha virt. eigenvalues -- 0.20002 0.20178 0.20219 0.20331 0.20427 Alpha virt. eigenvalues -- 0.20788 0.21077 0.21171 0.21289 0.21430 Alpha virt. eigenvalues -- 0.21571 0.21967 0.22051 0.22189 0.22233 Alpha virt. eigenvalues -- 0.22423 0.22742 0.23137 0.23311 0.23458 Alpha virt. eigenvalues -- 0.23662 0.23858 0.24118 0.24502 0.24598 Alpha virt. eigenvalues -- 0.24861 0.25122 0.25226 0.25559 0.25765 Alpha virt. eigenvalues -- 0.25859 0.25969 0.26248 0.26535 0.26640 Alpha virt. eigenvalues -- 0.27134 0.27318 0.27394 0.27634 0.27970 Alpha virt. eigenvalues -- 0.28101 0.28365 0.28531 0.28703 0.28906 Alpha virt. eigenvalues -- 0.29099 0.29292 0.29472 0.29776 0.30074 Alpha virt. eigenvalues -- 0.30212 0.30346 0.30758 0.31038 0.31257 Alpha virt. eigenvalues -- 0.31357 0.31843 0.32104 0.32305 0.32532 Alpha virt. eigenvalues -- 0.32910 0.33184 0.33422 0.33660 0.33866 Alpha virt. eigenvalues -- 0.34247 0.34667 0.34788 0.35186 0.35410 Alpha virt. eigenvalues -- 0.35592 0.36321 0.36654 0.37006 0.37262 Alpha virt. eigenvalues -- 0.37788 0.37968 0.38102 0.38607 0.38750 Alpha virt. eigenvalues -- 0.39017 0.39779 0.40667 0.41072 0.41386 Alpha virt. eigenvalues -- 0.41674 0.42252 0.43174 0.43410 0.43851 Alpha virt. eigenvalues -- 0.43874 0.44474 0.45099 0.45919 0.46513 Alpha virt. eigenvalues -- 0.46768 0.47340 0.47778 0.48267 0.48688 Alpha virt. eigenvalues -- 0.49302 0.49442 0.49958 0.50252 0.50918 Alpha virt. eigenvalues -- 0.51206 0.51364 0.51571 0.51763 0.52009 Alpha virt. eigenvalues -- 0.52325 0.52386 0.52839 0.52979 0.53066 Alpha virt. eigenvalues -- 0.53426 0.53779 0.54377 0.54718 0.54918 Alpha virt. eigenvalues -- 0.55001 0.55775 0.55884 0.56103 0.56961 Alpha virt. eigenvalues -- 0.57465 0.57938 0.57977 0.58354 0.58453 Alpha virt. eigenvalues -- 0.58777 0.59071 0.59532 0.59955 0.60191 Alpha virt. eigenvalues -- 0.60526 0.60645 0.60897 0.61337 0.61408 Alpha virt. eigenvalues -- 0.61465 0.62272 0.62345 0.62780 0.63209 Alpha virt. eigenvalues -- 0.63296 0.63654 0.64125 0.64376 0.64442 Alpha virt. eigenvalues -- 0.64744 0.64922 0.65019 0.65464 0.65543 Alpha virt. eigenvalues -- 0.65875 0.65996 0.66469 0.66627 0.66702 Alpha virt. eigenvalues -- 0.66988 0.67469 0.67707 0.67866 0.68089 Alpha virt. eigenvalues -- 0.68645 0.68698 0.69273 0.69395 0.69697 Alpha virt. eigenvalues -- 0.69902 0.70454 0.70669 0.70958 0.71075 Alpha virt. eigenvalues -- 0.71728 0.71876 0.71960 0.72316 0.72511 Alpha virt. eigenvalues -- 0.72728 0.73020 0.73422 0.73659 0.74144 Alpha virt. eigenvalues -- 0.74478 0.74684 0.75195 0.75344 0.75928 Alpha virt. eigenvalues -- 0.76192 0.76455 0.76960 0.77187 0.77484 Alpha virt. eigenvalues -- 0.77791 0.78351 0.78538 0.78613 0.78816 Alpha virt. eigenvalues -- 0.78882 0.79572 0.79906 0.80027 0.80093 Alpha virt. eigenvalues -- 0.80210 0.80684 0.81031 0.81157 0.81494 Alpha virt. eigenvalues -- 0.81767 0.81884 0.82022 0.82570 0.82924 Alpha virt. eigenvalues -- 0.83035 0.83141 0.83379 0.83638 0.83961 Alpha virt. eigenvalues -- 0.84139 0.84511 0.85192 0.85324 0.85422 Alpha virt. eigenvalues -- 0.85734 0.86208 0.86707 0.86918 0.87324 Alpha virt. eigenvalues -- 0.88005 0.88112 0.88435 0.88612 0.89177 Alpha virt. eigenvalues -- 0.89938 0.90174 0.90533 0.91434 0.91841 Alpha virt. eigenvalues -- 0.92013 0.92785 0.93353 0.93778 0.94112 Alpha virt. eigenvalues -- 0.94686 0.95533 0.95743 0.95911 0.97405 Alpha virt. eigenvalues -- 0.97664 0.98496 0.98941 0.99343 0.99535 Alpha virt. eigenvalues -- 1.00960 1.01218 1.01975 1.02946 1.03745 Alpha virt. eigenvalues -- 1.03909 1.04665 1.05415 1.05621 1.06119 Alpha virt. eigenvalues -- 1.07443 1.07766 1.08319 1.09333 1.09601 Alpha virt. eigenvalues -- 1.09738 1.10515 1.11015 1.11291 1.12413 Alpha virt. eigenvalues -- 1.13155 1.13544 1.14859 1.15924 1.16400 Alpha virt. eigenvalues -- 1.16683 1.17270 1.17608 1.17864 1.18168 Alpha virt. eigenvalues -- 1.18650 1.19044 1.20150 1.20713 1.20973 Alpha virt. eigenvalues -- 1.21277 1.22011 1.22935 1.23583 1.24031 Alpha virt. eigenvalues -- 1.24258 1.24749 1.25012 1.25727 1.25881 Alpha virt. eigenvalues -- 1.26790 1.26940 1.27570 1.28357 1.28780 Alpha virt. eigenvalues -- 1.29492 1.30130 1.30348 1.30911 1.31141 Alpha virt. eigenvalues -- 1.31875 1.32611 1.32762 1.32925 1.33266 Alpha virt. eigenvalues -- 1.33774 1.33987 1.34393 1.34892 1.35256 Alpha virt. eigenvalues -- 1.35544 1.36092 1.36160 1.36507 1.36838 Alpha virt. eigenvalues -- 1.37006 1.37686 1.37900 1.38327 1.38629 Alpha virt. eigenvalues -- 1.38737 1.39136 1.39929 1.40312 1.40856 Alpha virt. eigenvalues -- 1.41300 1.41465 1.42809 1.43048 1.44250 Alpha virt. eigenvalues -- 1.44984 1.45447 1.46493 1.46721 1.47659 Alpha virt. eigenvalues -- 1.48714 1.49364 1.49778 1.49953 1.50533 Alpha virt. eigenvalues -- 1.51839 1.52227 1.52935 1.53134 1.54524 Alpha virt. eigenvalues -- 1.54742 1.55428 1.56149 1.56668 1.56992 Alpha virt. eigenvalues -- 1.57308 1.57586 1.57814 1.58025 1.58344 Alpha virt. eigenvalues -- 1.59270 1.59470 1.59894 1.60773 1.60899 Alpha virt. eigenvalues -- 1.61662 1.62123 1.62707 1.63067 1.63589 Alpha virt. eigenvalues -- 1.65102 1.65779 1.66077 1.66919 1.67257 Alpha virt. eigenvalues -- 1.68265 1.68896 1.69504 1.69674 1.70252 Alpha virt. eigenvalues -- 1.71835 1.72177 1.73386 1.74522 1.75296 Alpha virt. eigenvalues -- 1.77045 1.77754 1.78688 1.79972 1.80855 Alpha virt. eigenvalues -- 1.81132 1.82056 1.82467 1.83718 1.85683 Alpha virt. eigenvalues -- 1.86440 1.86628 1.87234 1.87795 1.87890 Alpha virt. eigenvalues -- 1.89305 1.90084 1.91068 1.91557 1.92549 Alpha virt. eigenvalues -- 1.93273 1.93940 1.94909 1.96081 1.97079 Alpha virt. eigenvalues -- 1.98553 1.99542 1.99841 2.00522 2.00576 Alpha virt. eigenvalues -- 2.02156 2.02925 2.03830 2.04889 2.05291 Alpha virt. eigenvalues -- 2.06404 2.07661 2.09457 2.11072 2.12610 Alpha virt. eigenvalues -- 2.14342 2.14816 2.15843 2.16788 2.17892 Alpha virt. eigenvalues -- 2.19896 2.20605 2.22964 2.23982 2.24887 Alpha virt. eigenvalues -- 2.25738 2.26452 2.26878 2.27561 2.28655 Alpha virt. eigenvalues -- 2.29518 2.30940 2.31795 2.33215 2.34033 Alpha virt. eigenvalues -- 2.34693 2.35027 2.36120 2.38024 2.38553 Alpha virt. eigenvalues -- 2.38935 2.39002 2.39786 2.41478 2.42649 Alpha virt. eigenvalues -- 2.44788 2.44899 2.46170 2.47000 2.47902 Alpha virt. eigenvalues -- 2.49198 2.49956 2.51438 2.52922 2.53344 Alpha virt. eigenvalues -- 2.54590 2.55930 2.57200 2.58027 2.59010 Alpha virt. eigenvalues -- 2.60155 2.61589 2.62416 2.65732 2.65968 Alpha virt. eigenvalues -- 2.66683 2.67070 2.67241 2.67303 2.69157 Alpha virt. eigenvalues -- 2.70075 2.71350 2.72388 2.72924 2.73467 Alpha virt. eigenvalues -- 2.73903 2.74635 2.75153 2.75804 2.76037 Alpha virt. eigenvalues -- 2.76768 2.76865 2.77559 2.77991 2.78226 Alpha virt. eigenvalues -- 2.78795 2.79477 2.80360 2.81426 2.81750 Alpha virt. eigenvalues -- 2.81998 2.84454 2.84973 2.85362 2.85368 Alpha virt. eigenvalues -- 2.85524 2.85938 2.86175 2.86496 2.87181 Alpha virt. eigenvalues -- 2.87477 2.88870 2.90150 2.90537 2.91594 Alpha virt. eigenvalues -- 2.92043 2.92646 2.93126 2.93820 2.94590 Alpha virt. eigenvalues -- 2.94714 2.95106 2.95594 2.97296 2.97382 Alpha virt. eigenvalues -- 2.97772 2.98774 2.99293 3.00422 3.01670 Alpha virt. eigenvalues -- 3.02104 3.02613 3.03362 3.05860 3.06499 Alpha virt. eigenvalues -- 3.08846 3.08935 3.10697 3.12465 3.12617 Alpha virt. eigenvalues -- 3.13107 3.13576 3.13885 3.14160 3.14523 Alpha virt. eigenvalues -- 3.14778 3.15509 3.16293 3.17755 3.18395 Alpha virt. eigenvalues -- 3.18914 3.19820 3.21556 3.21922 3.22301 Alpha virt. eigenvalues -- 3.22772 3.23136 3.23516 3.23975 3.24952 Alpha virt. eigenvalues -- 3.25926 3.26147 3.27017 3.28226 3.28565 Alpha virt. eigenvalues -- 3.29331 3.29542 3.30157 3.31339 3.31926 Alpha virt. eigenvalues -- 3.32442 3.32900 3.33188 3.33741 3.34790 Alpha virt. eigenvalues -- 3.34982 3.35589 3.35798 3.36047 3.36714 Alpha virt. eigenvalues -- 3.37263 3.37619 3.37792 3.38285 3.38956 Alpha virt. eigenvalues -- 3.39338 3.39640 3.40622 3.41278 3.41500 Alpha virt. eigenvalues -- 3.42133 3.42623 3.43198 3.43737 3.45048 Alpha virt. eigenvalues -- 3.45630 3.46223 3.47177 3.48048 3.49152 Alpha virt. eigenvalues -- 3.49425 3.49991 3.50596 3.51173 3.52089 Alpha virt. eigenvalues -- 3.52278 3.52614 3.53488 3.54024 3.54390 Alpha virt. eigenvalues -- 3.54662 3.55214 3.56748 3.57303 3.57439 Alpha virt. eigenvalues -- 3.58031 3.58329 3.59080 3.59361 3.59719 Alpha virt. eigenvalues -- 3.60082 3.60344 3.60541 3.60649 3.61231 Alpha virt. eigenvalues -- 3.62227 3.62457 3.62689 3.63646 3.64326 Alpha virt. eigenvalues -- 3.64554 3.65275 3.66098 3.66567 3.66871 Alpha virt. eigenvalues -- 3.67427 3.67822 3.68573 3.69364 3.69882 Alpha virt. eigenvalues -- 3.70114 3.70494 3.71942 3.72363 3.72947 Alpha virt. eigenvalues -- 3.73522 3.74390 3.74521 3.75143 3.75628 Alpha virt. eigenvalues -- 3.76435 3.77175 3.77496 3.77726 3.78335 Alpha virt. eigenvalues -- 3.78534 3.79164 3.79261 3.79354 3.79949 Alpha virt. eigenvalues -- 3.80357 3.81328 3.81591 3.82833 3.85388 Alpha virt. eigenvalues -- 3.85683 3.85828 3.86995 3.87558 3.88272 Alpha virt. eigenvalues -- 3.89112 3.89585 3.90357 3.90825 3.91704 Alpha virt. eigenvalues -- 3.92105 3.92387 3.93585 3.93731 3.93804 Alpha virt. eigenvalues -- 3.94806 3.95057 3.95356 3.95766 3.96186 Alpha virt. eigenvalues -- 3.96887 3.97013 3.97521 3.98066 3.99080 Alpha virt. eigenvalues -- 3.99737 4.00459 4.01227 4.02375 4.03099 Alpha virt. eigenvalues -- 4.03935 4.04605 4.05510 4.07164 4.08744 Alpha virt. eigenvalues -- 4.11181 4.12724 4.14088 4.15284 4.16721 Alpha virt. eigenvalues -- 4.19184 4.22895 4.23988 4.25428 4.27979 Alpha virt. eigenvalues -- 4.29269 4.30449 4.33889 4.35767 4.46655 Alpha virt. eigenvalues -- 4.47462 4.48599 4.50217 4.51168 4.53797 Alpha virt. eigenvalues -- 4.54503 4.54824 4.59030 4.60330 4.64139 Alpha virt. eigenvalues -- 4.65399 4.66531 4.69596 4.79300 4.82038 Alpha virt. eigenvalues -- 4.84081 4.84454 4.85366 4.85970 4.86240 Alpha virt. eigenvalues -- 4.88637 5.27554 5.27604 5.28510 5.28838 Alpha virt. eigenvalues -- 5.34889 5.47639 5.74868 6.22274 6.25696 Alpha virt. eigenvalues -- 6.26228 6.41918 6.44696 6.99175 7.04670 Alpha virt. eigenvalues -- 7.11877 7.19448 7.20464 7.47724 7.58682 Alpha virt. eigenvalues -- 7.70273 7.83481 7.88525 14.46960 14.57705 Alpha virt. eigenvalues -- 14.62346 23.66578 23.71368 23.73801 23.76247 Alpha virt. eigenvalues -- 23.90358 24.00000 24.00338 24.00593 24.01310 Alpha virt. eigenvalues -- 24.01655 24.01839 24.02648 24.02843 24.04524 Alpha virt. eigenvalues -- 24.06435 24.07130 24.09248 24.10199 24.10708 Alpha virt. eigenvalues -- 24.11169 24.12112 24.12374 24.12804 24.13157 Alpha virt. eigenvalues -- 24.13671 24.13910 24.14952 24.20033 48.13189 Alpha virt. eigenvalues -- 50.15681 163.99427 289.79424 289.91239 290.10859 Alpha virt. eigenvalues -- 1020.97564 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.635795 2 O -0.221306 3 C 0.412646 4 C 0.137393 5 C -0.658837 6 H 0.129508 7 H 0.144290 8 H 0.138104 9 H 0.128226 10 C 0.450649 11 C -0.356505 12 C 0.156860 13 C -0.437283 14 C -0.269956 15 C -0.296305 16 H 0.117229 17 H 0.107711 18 H 0.129214 19 Br -0.071117 20 H 0.167138 21 C -0.578913 22 H 0.147083 23 H 0.143320 24 H 0.151156 25 C 1.140395 26 C -0.294801 27 C -0.493869 28 C -0.121014 29 C -0.399508 30 C -0.314043 31 H 0.144024 32 H 0.102753 33 H 0.103494 34 H 0.106318 35 H 0.130030 36 C 0.769477 37 C -0.270357 38 C -0.539475 39 C -0.096342 40 C -0.350683 41 C -0.378284 42 H 0.133106 43 H 0.096351 44 H 0.097875 45 H 0.096809 46 H 0.128417 47 C 0.406851 48 C -0.217132 49 C -0.284745 50 C 0.014880 51 C -0.454227 52 C -0.264863 53 H 0.140191 54 H 0.103761 55 H 0.104541 56 H 0.103835 57 H 0.150135 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.635795 2 O -0.221306 3 C 0.412646 4 C 0.265619 5 C -0.246935 10 C 0.450649 11 C -0.189367 12 C 0.156860 13 C -0.308070 14 C -0.162244 15 C -0.179076 19 Br -0.071117 21 C -0.137353 25 C 1.140395 26 C -0.164771 27 C -0.387552 28 C -0.017520 29 C -0.296755 30 C -0.170019 36 C 0.769477 37 C -0.141940 38 C -0.442666 39 C 0.001533 40 C -0.254331 41 C -0.245178 47 C 0.406851 48 C -0.066997 49 C -0.180910 50 C 0.119421 51 C -0.350467 52 C -0.124672 Electronic spatial extent (au): = 15058.9748 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9657 Y= -3.7143 Z= 1.3940 Tot= 4.9532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.8437 YY= -191.4072 ZZ= -195.3589 XY= -2.3211 XZ= 0.4008 YZ= -0.0296 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3071 YY= 3.1294 ZZ= -0.8223 XY= -2.3211 XZ= 0.4008 YZ= -0.0296 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 76.0208 YYY= 12.9908 ZZZ= 19.4616 XYY= 55.8169 XXY= -58.9040 XXZ= 6.8688 XZZ= 26.6851 YZZ= 37.6060 YYZ= -9.3610 XYZ= 14.0518 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10909.1447 YYYY= -4496.6847 ZZZZ= -3325.1114 XXXY= 255.6187 XXXZ= 105.9983 YYYX= 78.0773 YYYZ= -98.8768 ZZZX= -93.1519 ZZZY= 32.4875 XXYY= -2426.5544 XXZZ= -2481.0275 YYZZ= -1355.9788 XXYZ= -23.8540 YYXZ= -15.8202 ZZXY= 107.1934 N-N= 3.779783115046D+03 E-N=-1.721492786945D+04 KE= 4.065203781367D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-311+G(2d,p)\C28H26Br1O1P1\ANZOVINO \24-Sep-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Tetr ahydrofuran)\\C28H26BrOP Z isomer oxaphosphetane conf 2 THF\\0,1\P,0.0 033050846,-0.0044142212,-0.00266441\O,-0.0036475015,-0.00903248,1.6893 607108\C,1.4219562324,-0.0026938767,1.9956556217\C,1.9279594883,-0.105 0553301,0.5418683379\C,2.7924678746,-1.2881295014,0.1321042887\H,3.779 1484304,-1.2440473259,0.6031303037\H,2.344330896,-2.2472198532,0.39442 02621\H,2.9542740656,-1.2892826592,-0.9482638157\H,2.4394529367,0.8177 743716,0.2673217561\C,1.759170396,-1.1483766451,2.9400370512\C,0.76363 52006,-1.9930850685,3.4317045533\C,1.0973965306,-3.0084842933,4.317091 6228\C,2.398933436,-3.2181563047,4.7409837337\C,3.3897856456,-2.368358 1675,4.2552431078\C,3.0755034193,-1.3453966038,3.3703798653\H,3.866339 53,-0.6979933326,3.0132297136\H,4.415118277,-2.5104103638,4.5749462052 \H,2.6401446845,-4.0148946944,5.4311253067\Br,-0.3007190659,-4.1568435 966,4.9817148926\H,-0.2618241963,-1.8435091981,3.129369314\C,1.7517413 906,1.3402353651,2.6578184341\H,1.2024138374,1.4501694372,3.5950655114 \H,2.8184532724,1.4192241288,2.8735110071\H,1.47602917,2.1608718289,1. 9927411847\C,-0.0841382909,-1.6297986248,-0.8943487526\C,-0.510596717, -2.7388442128,-0.1583539132\C,-0.5697739071,-4.0002064228,-0.740739092 6\C,-0.2135094395,-4.1715376788,-2.0753301936\C,0.2018698773,-3.072239 786,-2.818651416\C,0.2717008881,-1.8107041424,-2.2315881215\H,0.589509 1744,-0.97183628,-2.8359621856\H,0.4719564992,-3.1911633257,-3.8614641 007\H,-0.2639288552,-5.1525116306,-2.5324731864\H,-0.9002094657,-4.847 4538808,-0.1515265275\H,-0.8078443993,-2.6210939113,0.8763938122\C,-1. 9109473529,0.2164968412,0.0775818475\C,-2.6016701973,0.6852402185,1.20 078247\C,-3.9850305943,0.8646523681,1.179015153\C,-4.7129404401,0.5814 587,0.0296463104\C,-4.0431801121,0.1191801041,-1.1002887749\C,-2.66414 41371,-0.0574398148,-1.0706081918\H,-2.173046663,-0.4167036408,-1.9670 998897\H,-4.5947231128,-0.1058959568,-2.0061293044\H,-5.788010474,0.71 78567764,0.0123623336\H,-4.4907671234,1.2268527291,2.0671716648\H,-2.0 581571163,0.9146689658,2.105472898\C,0.2605292618,1.4163060796,-1.1995 80879\C,-0.5737312374,2.5375631065,-1.1941554119\C,-0.3221942916,3.623 2933929,-2.0300211151\C,0.7539324558,3.5964108782,-2.908562456\C,1.595 7031618,2.487153511,-2.9254809738\C,1.3643894783,1.4225140718,-2.06289 77714\H,2.060024716,0.5940919695,-2.06864503\H,2.4422168615,2.45567253 39,-3.6012528564\H,0.9420304044,4.4341677817,-3.5694244534\H,-0.976442 0689,4.4864620949,-1.9961247408\H,-1.4290334145,2.5734548224,-0.534027 7876\\Version=ES64L-G16RevC.01\State=1-A\HF=-4073.674074\RMSD=4.410e-0 9\RMSF=8.329e-06\Dipole=1.3169108,0.7734988,-1.2104019\Quadrupole=2.62 63224,-1.1363784,-1.4899439,0.008213,1.2048841,0.880613\PG=C01 [X(C28H 26Br1O1P1)]\\@ The archive entry for this job was punched. IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 1 days 10 hours 57 minutes 22.6 seconds. Elapsed time: 0 days 2 hours 11 minutes 48.2 seconds. File lengths (MBytes): RWF= 888 Int= 0 D2E= 0 Chk= 80 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 13:42:35 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/409569/Gau-111591.chk" --------------------------------------------- C28H26BrOP Z isomer oxaphosphetane conf 2 THF --------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,0.0033050846,-0.0044142212,-0.00266441 O,0,-0.0036475015,-0.00903248,1.6893607108 C,0,1.4219562324,-0.0026938767,1.9956556217 C,0,1.9279594883,-0.1050553301,0.5418683379 C,0,2.7924678746,-1.2881295014,0.1321042887 H,0,3.7791484304,-1.2440473259,0.6031303037 H,0,2.344330896,-2.2472198532,0.3944202621 H,0,2.9542740656,-1.2892826592,-0.9482638157 H,0,2.4394529367,0.8177743716,0.2673217561 C,0,1.759170396,-1.1483766451,2.9400370512 C,0,0.7636352006,-1.9930850685,3.4317045533 C,0,1.0973965306,-3.0084842933,4.3170916228 C,0,2.398933436,-3.2181563047,4.7409837337 C,0,3.3897856456,-2.3683581675,4.2552431078 C,0,3.0755034193,-1.3453966038,3.3703798653 H,0,3.86633953,-0.6979933326,3.0132297136 H,0,4.415118277,-2.5104103638,4.5749462052 H,0,2.6401446845,-4.0148946944,5.4311253067 Br,0,-0.3007190659,-4.1568435966,4.9817148926 H,0,-0.2618241963,-1.8435091981,3.129369314 C,0,1.7517413906,1.3402353651,2.6578184341 H,0,1.2024138374,1.4501694372,3.5950655114 H,0,2.8184532724,1.4192241288,2.8735110071 H,0,1.47602917,2.1608718289,1.9927411847 C,0,-0.0841382909,-1.6297986248,-0.8943487526 C,0,-0.510596717,-2.7388442128,-0.1583539132 C,0,-0.5697739071,-4.0002064228,-0.7407390926 C,0,-0.2135094395,-4.1715376788,-2.0753301936 C,0,0.2018698773,-3.072239786,-2.818651416 C,0,0.2717008881,-1.8107041424,-2.2315881215 H,0,0.5895091744,-0.97183628,-2.8359621856 H,0,0.4719564992,-3.1911633257,-3.8614641007 H,0,-0.2639288552,-5.1525116306,-2.5324731864 H,0,-0.9002094657,-4.8474538808,-0.1515265275 H,0,-0.8078443993,-2.6210939113,0.8763938122 C,0,-1.9109473529,0.2164968412,0.0775818475 C,0,-2.6016701973,0.6852402185,1.20078247 C,0,-3.9850305943,0.8646523681,1.179015153 C,0,-4.7129404401,0.5814587,0.0296463104 C,0,-4.0431801121,0.1191801041,-1.1002887749 C,0,-2.6641441371,-0.0574398148,-1.0706081918 H,0,-2.173046663,-0.4167036408,-1.9670998897 H,0,-4.5947231128,-0.1058959568,-2.0061293044 H,0,-5.788010474,0.7178567764,0.0123623336 H,0,-4.4907671234,1.2268527291,2.0671716648 H,0,-2.0581571163,0.9146689658,2.105472898 C,0,0.2605292618,1.4163060796,-1.199580879 C,0,-0.5737312374,2.5375631065,-1.1941554119 C,0,-0.3221942916,3.6232933929,-2.0300211151 C,0,0.7539324558,3.5964108782,-2.908562456 C,0,1.5957031618,2.487153511,-2.9254809738 C,0,1.3643894783,1.4225140718,-2.0628977714 H,0,2.060024716,0.5940919695,-2.06864503 H,0,2.4422168615,2.4556725339,-3.6012528564 H,0,0.9420304044,4.4341677817,-3.5694244534 H,0,-0.9764420689,4.4864620949,-1.9961247408 H,0,-1.4290334145,2.5734548224,-0.5340277876 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.692 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.0027 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.856 calculate D2E/DX2 analytically ! ! R4 R(1,36) 1.9286 calculate D2E/DX2 analytically ! ! R5 R(1,47) 1.8754 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.4582 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5427 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5226 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.5332 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5215 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0942 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0906 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0924 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3951 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.3988 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3879 calculate D2E/DX2 analytically ! ! R18 R(11,20) 1.0795 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3848 calculate D2E/DX2 analytically ! ! R20 R(12,19) 1.9275 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.3928 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.0813 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3886 calculate D2E/DX2 analytically ! ! R24 R(14,17) 1.0834 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.0826 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0919 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0912 calculate D2E/DX2 analytically ! ! R28 R(21,24) 1.0917 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.3977 calculate D2E/DX2 analytically ! ! R30 R(25,30) 1.3955 calculate D2E/DX2 analytically ! ! R31 R(26,27) 1.3906 calculate D2E/DX2 analytically ! ! R32 R(26,35) 1.083 calculate D2E/DX2 analytically ! ! R33 R(27,28) 1.3919 calculate D2E/DX2 analytically ! ! R34 R(27,34) 1.0836 calculate D2E/DX2 analytically ! ! R35 R(28,29) 1.3905 calculate D2E/DX2 analytically ! ! R36 R(28,33) 1.0834 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.3932 calculate D2E/DX2 analytically ! ! R38 R(29,32) 1.0838 calculate D2E/DX2 analytically ! ! R39 R(30,31) 1.0817 calculate D2E/DX2 analytically ! ! R40 R(36,37) 1.3994 calculate D2E/DX2 analytically ! ! R41 R(36,41) 1.4002 calculate D2E/DX2 analytically ! ! R42 R(37,38) 1.3951 calculate D2E/DX2 analytically ! ! R43 R(37,46) 1.0801 calculate D2E/DX2 analytically ! ! R44 R(38,39) 1.3896 calculate D2E/DX2 analytically ! ! R45 R(38,45) 1.0843 calculate D2E/DX2 analytically ! ! R46 R(39,40) 1.3925 calculate D2E/DX2 analytically ! ! R47 R(39,44) 1.0838 calculate D2E/DX2 analytically ! ! R48 R(40,41) 1.3906 calculate D2E/DX2 analytically ! ! R49 R(40,43) 1.0842 calculate D2E/DX2 analytically ! ! R50 R(41,42) 1.0835 calculate D2E/DX2 analytically ! ! R51 R(47,48) 1.3976 calculate D2E/DX2 analytically ! ! R52 R(47,52) 1.4014 calculate D2E/DX2 analytically ! ! R53 R(48,49) 1.3931 calculate D2E/DX2 analytically ! ! R54 R(48,57) 1.081 calculate D2E/DX2 analytically ! ! R55 R(49,50) 1.3895 calculate D2E/DX2 analytically ! ! R56 R(49,56) 1.0836 calculate D2E/DX2 analytically ! ! R57 R(50,51) 1.3926 calculate D2E/DX2 analytically ! ! R58 R(50,55) 1.0835 calculate D2E/DX2 analytically ! ! R59 R(51,52) 1.3896 calculate D2E/DX2 analytically ! ! R60 R(51,54) 1.0836 calculate D2E/DX2 analytically ! ! R61 R(52,53) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 74.45 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 118.5452 calculate D2E/DX2 analytically ! ! A3 A(2,1,36) 87.3994 calculate D2E/DX2 analytically ! ! A4 A(2,1,47) 129.8541 calculate D2E/DX2 analytically ! ! A5 A(4,1,25) 97.5793 calculate D2E/DX2 analytically ! ! A6 A(4,1,36) 161.4947 calculate D2E/DX2 analytically ! ! A7 A(4,1,47) 94.5763 calculate D2E/DX2 analytically ! ! A8 A(25,1,36) 94.2173 calculate D2E/DX2 analytically ! ! A9 A(25,1,47) 111.301 calculate D2E/DX2 analytically ! ! A10 A(36,1,47) 94.3538 calculate D2E/DX2 analytically ! ! A11 A(1,2,3) 101.8895 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 97.0327 calculate D2E/DX2 analytically ! ! A13 A(2,3,10) 110.0937 calculate D2E/DX2 analytically ! ! A14 A(2,3,21) 107.7476 calculate D2E/DX2 analytically ! ! A15 A(4,3,10) 117.5119 calculate D2E/DX2 analytically ! ! A16 A(4,3,21) 113.2381 calculate D2E/DX2 analytically ! ! A17 A(10,3,21) 110.0948 calculate D2E/DX2 analytically ! ! A18 A(1,4,3) 86.427 calculate D2E/DX2 analytically ! ! A19 A(1,4,5) 120.7901 calculate D2E/DX2 analytically ! ! A20 A(1,4,9) 109.8685 calculate D2E/DX2 analytically ! ! A21 A(3,4,5) 119.4555 calculate D2E/DX2 analytically ! ! A22 A(3,4,9) 109.5739 calculate D2E/DX2 analytically ! ! A23 A(5,4,9) 108.8918 calculate D2E/DX2 analytically ! ! A24 A(4,5,6) 111.4133 calculate D2E/DX2 analytically ! ! A25 A(4,5,7) 112.6774 calculate D2E/DX2 analytically ! ! A26 A(4,5,8) 110.5685 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 107.6019 calculate D2E/DX2 analytically ! ! A28 A(6,5,8) 106.9896 calculate D2E/DX2 analytically ! ! A29 A(7,5,8) 107.3252 calculate D2E/DX2 analytically ! ! A30 A(3,10,11) 121.0745 calculate D2E/DX2 analytically ! ! A31 A(3,10,15) 120.3459 calculate D2E/DX2 analytically ! ! A32 A(11,10,15) 118.5417 calculate D2E/DX2 analytically ! ! A33 A(10,11,12) 119.7474 calculate D2E/DX2 analytically ! ! A34 A(10,11,20) 119.6868 calculate D2E/DX2 analytically ! ! A35 A(12,11,20) 120.5615 calculate D2E/DX2 analytically ! ! A36 A(11,12,13) 122.1447 calculate D2E/DX2 analytically ! ! A37 A(11,12,19) 118.7772 calculate D2E/DX2 analytically ! ! A38 A(13,12,19) 119.0776 calculate D2E/DX2 analytically ! ! A39 A(12,13,14) 118.0022 calculate D2E/DX2 analytically ! ! A40 A(12,13,18) 121.1036 calculate D2E/DX2 analytically ! ! A41 A(14,13,18) 120.8939 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 120.7106 calculate D2E/DX2 analytically ! ! A43 A(13,14,17) 119.3656 calculate D2E/DX2 analytically ! ! A44 A(15,14,17) 119.9238 calculate D2E/DX2 analytically ! ! A45 A(10,15,14) 120.8493 calculate D2E/DX2 analytically ! ! A46 A(10,15,16) 120.1109 calculate D2E/DX2 analytically ! ! A47 A(14,15,16) 119.0398 calculate D2E/DX2 analytically ! ! A48 A(3,21,22) 110.5291 calculate D2E/DX2 analytically ! ! A49 A(3,21,23) 111.0422 calculate D2E/DX2 analytically ! ! A50 A(3,21,24) 109.9373 calculate D2E/DX2 analytically ! ! A51 A(22,21,23) 108.3519 calculate D2E/DX2 analytically ! ! A52 A(22,21,24) 108.674 calculate D2E/DX2 analytically ! ! A53 A(23,21,24) 108.2344 calculate D2E/DX2 analytically ! ! A54 A(1,25,26) 117.1478 calculate D2E/DX2 analytically ! ! A55 A(1,25,30) 124.1858 calculate D2E/DX2 analytically ! ! A56 A(26,25,30) 118.6539 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 120.8105 calculate D2E/DX2 analytically ! ! A58 A(25,26,35) 120.0385 calculate D2E/DX2 analytically ! ! A59 A(27,26,35) 119.1491 calculate D2E/DX2 analytically ! ! A60 A(26,27,28) 120.1537 calculate D2E/DX2 analytically ! ! A61 A(26,27,34) 119.6352 calculate D2E/DX2 analytically ! ! A62 A(28,27,34) 120.2101 calculate D2E/DX2 analytically ! ! A63 A(27,28,29) 119.4524 calculate D2E/DX2 analytically ! ! A64 A(27,28,33) 120.2718 calculate D2E/DX2 analytically ! ! A65 A(29,28,33) 120.2752 calculate D2E/DX2 analytically ! ! A66 A(28,29,30) 120.3697 calculate D2E/DX2 analytically ! ! A67 A(28,29,32) 120.1365 calculate D2E/DX2 analytically ! ! A68 A(30,29,32) 119.4936 calculate D2E/DX2 analytically ! ! A69 A(25,30,29) 120.5555 calculate D2E/DX2 analytically ! ! A70 A(25,30,31) 120.6498 calculate D2E/DX2 analytically ! ! A71 A(29,30,31) 118.7857 calculate D2E/DX2 analytically ! ! A72 A(1,36,37) 124.1705 calculate D2E/DX2 analytically ! ! A73 A(1,36,41) 118.5136 calculate D2E/DX2 analytically ! ! A74 A(37,36,41) 117.2691 calculate D2E/DX2 analytically ! ! A75 A(36,37,38) 121.3301 calculate D2E/DX2 analytically ! ! A76 A(36,37,46) 119.6744 calculate D2E/DX2 analytically ! ! A77 A(38,37,46) 118.9955 calculate D2E/DX2 analytically ! ! A78 A(37,38,39) 120.4041 calculate D2E/DX2 analytically ! ! A79 A(37,38,45) 119.5149 calculate D2E/DX2 analytically ! ! A80 A(39,38,45) 120.081 calculate D2E/DX2 analytically ! ! A81 A(38,39,40) 119.1343 calculate D2E/DX2 analytically ! ! A82 A(38,39,44) 120.4724 calculate D2E/DX2 analytically ! ! A83 A(40,39,44) 120.3933 calculate D2E/DX2 analytically ! ! A84 A(39,40,41) 120.1204 calculate D2E/DX2 analytically ! ! A85 A(39,40,43) 120.1467 calculate D2E/DX2 analytically ! ! A86 A(41,40,43) 119.7328 calculate D2E/DX2 analytically ! ! A87 A(36,41,40) 121.7408 calculate D2E/DX2 analytically ! ! A88 A(36,41,42) 119.9691 calculate D2E/DX2 analytically ! ! A89 A(40,41,42) 118.2901 calculate D2E/DX2 analytically ! ! A90 A(1,47,48) 121.5617 calculate D2E/DX2 analytically ! ! A91 A(1,47,52) 120.3022 calculate D2E/DX2 analytically ! ! A92 A(48,47,52) 117.9718 calculate D2E/DX2 analytically ! ! A93 A(47,48,49) 121.0079 calculate D2E/DX2 analytically ! ! A94 A(47,48,57) 120.0861 calculate D2E/DX2 analytically ! ! A95 A(49,48,57) 118.906 calculate D2E/DX2 analytically ! ! A96 A(48,49,50) 120.274 calculate D2E/DX2 analytically ! ! A97 A(48,49,56) 119.5392 calculate D2E/DX2 analytically ! ! A98 A(50,49,56) 120.185 calculate D2E/DX2 analytically ! ! A99 A(49,50,51) 119.4224 calculate D2E/DX2 analytically ! ! A100 A(49,50,55) 120.3414 calculate D2E/DX2 analytically ! ! A101 A(51,50,55) 120.2344 calculate D2E/DX2 analytically ! ! A102 A(50,51,52) 120.1393 calculate D2E/DX2 analytically ! ! A103 A(50,51,54) 120.1931 calculate D2E/DX2 analytically ! ! A104 A(52,51,54) 119.6621 calculate D2E/DX2 analytically ! ! A105 A(47,52,51) 121.1258 calculate D2E/DX2 analytically ! ! A106 A(47,52,53) 120.4251 calculate D2E/DX2 analytically ! ! A107 A(51,52,53) 118.4489 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 3.2339 calculate D2E/DX2 analytically ! ! D2 D(25,1,2,3) 93.4909 calculate D2E/DX2 analytically ! ! D3 D(36,1,2,3) -173.1213 calculate D2E/DX2 analytically ! ! D4 D(47,1,2,3) -79.6197 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -2.9966 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,5) 119.4382 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,9) -112.53 calculate D2E/DX2 analytically ! ! D8 D(25,1,4,3) -120.6002 calculate D2E/DX2 analytically ! ! D9 D(25,1,4,5) 1.8345 calculate D2E/DX2 analytically ! ! D10 D(25,1,4,9) 129.8664 calculate D2E/DX2 analytically ! ! D11 D(36,1,4,3) 8.5455 calculate D2E/DX2 analytically ! ! D12 D(36,1,4,5) 130.9802 calculate D2E/DX2 analytically ! ! D13 D(36,1,4,9) -100.9879 calculate D2E/DX2 analytically ! ! D14 D(47,1,4,3) 127.1718 calculate D2E/DX2 analytically ! ! D15 D(47,1,4,5) -110.3934 calculate D2E/DX2 analytically ! ! D16 D(47,1,4,9) 17.6385 calculate D2E/DX2 analytically ! ! D17 D(2,1,25,26) 16.8691 calculate D2E/DX2 analytically ! ! D18 D(2,1,25,30) -161.824 calculate D2E/DX2 analytically ! ! D19 D(4,1,25,26) 93.2489 calculate D2E/DX2 analytically ! ! D20 D(4,1,25,30) -85.4442 calculate D2E/DX2 analytically ! ! D21 D(36,1,25,26) -72.4617 calculate D2E/DX2 analytically ! ! D22 D(36,1,25,30) 108.8452 calculate D2E/DX2 analytically ! ! D23 D(47,1,25,26) -168.8032 calculate D2E/DX2 analytically ! ! D24 D(47,1,25,30) 12.5037 calculate D2E/DX2 analytically ! ! D25 D(2,1,36,37) 19.681 calculate D2E/DX2 analytically ! ! D26 D(2,1,36,41) -162.8786 calculate D2E/DX2 analytically ! ! D27 D(4,1,36,37) 8.5553 calculate D2E/DX2 analytically ! ! D28 D(4,1,36,41) -174.0043 calculate D2E/DX2 analytically ! ! D29 D(25,1,36,37) 138.1246 calculate D2E/DX2 analytically ! ! D30 D(25,1,36,41) -44.435 calculate D2E/DX2 analytically ! ! D31 D(47,1,36,37) -110.1029 calculate D2E/DX2 analytically ! ! D32 D(47,1,36,41) 67.3375 calculate D2E/DX2 analytically ! ! D33 D(2,1,47,48) -58.7267 calculate D2E/DX2 analytically ! ! D34 D(2,1,47,52) 116.5204 calculate D2E/DX2 analytically ! ! D35 D(4,1,47,48) -132.257 calculate D2E/DX2 analytically ! ! D36 D(4,1,47,52) 42.9902 calculate D2E/DX2 analytically ! ! D37 D(25,1,47,48) 127.7673 calculate D2E/DX2 analytically ! ! D38 D(25,1,47,52) -56.9856 calculate D2E/DX2 analytically ! ! D39 D(36,1,47,48) 31.5185 calculate D2E/DX2 analytically ! ! D40 D(36,1,47,52) -153.2343 calculate D2E/DX2 analytically ! ! D41 D(1,2,3,4) -4.0764 calculate D2E/DX2 analytically ! ! D42 D(1,2,3,10) -126.8097 calculate D2E/DX2 analytically ! ! D43 D(1,2,3,21) 113.1104 calculate D2E/DX2 analytically ! ! D44 D(2,3,4,1) 3.3758 calculate D2E/DX2 analytically ! ! D45 D(2,3,4,5) -120.25 calculate D2E/DX2 analytically ! ! D46 D(2,3,4,9) 113.2044 calculate D2E/DX2 analytically ! ! D47 D(10,3,4,1) 120.4117 calculate D2E/DX2 analytically ! ! D48 D(10,3,4,5) -3.2141 calculate D2E/DX2 analytically ! ! D49 D(10,3,4,9) -129.7597 calculate D2E/DX2 analytically ! ! D50 D(21,3,4,1) -109.406 calculate D2E/DX2 analytically ! ! D51 D(21,3,4,5) 126.9682 calculate D2E/DX2 analytically ! ! D52 D(21,3,4,9) 0.4226 calculate D2E/DX2 analytically ! ! D53 D(2,3,10,11) -2.5168 calculate D2E/DX2 analytically ! ! D54 D(2,3,10,15) 179.7516 calculate D2E/DX2 analytically ! ! D55 D(4,3,10,11) -112.243 calculate D2E/DX2 analytically ! ! D56 D(4,3,10,15) 70.0255 calculate D2E/DX2 analytically ! ! D57 D(21,3,10,11) 116.133 calculate D2E/DX2 analytically ! ! D58 D(21,3,10,15) -61.5985 calculate D2E/DX2 analytically ! ! D59 D(2,3,21,22) 62.0524 calculate D2E/DX2 analytically ! ! D60 D(2,3,21,23) -177.6638 calculate D2E/DX2 analytically ! ! D61 D(2,3,21,24) -57.9161 calculate D2E/DX2 analytically ! ! D62 D(4,3,21,22) 168.1534 calculate D2E/DX2 analytically ! ! D63 D(4,3,21,23) -71.5627 calculate D2E/DX2 analytically ! ! D64 D(4,3,21,24) 48.185 calculate D2E/DX2 analytically ! ! D65 D(10,3,21,22) -58.0268 calculate D2E/DX2 analytically ! ! D66 D(10,3,21,23) 62.257 calculate D2E/DX2 analytically ! ! D67 D(10,3,21,24) -177.9953 calculate D2E/DX2 analytically ! ! D68 D(1,4,5,6) -173.5469 calculate D2E/DX2 analytically ! ! D69 D(1,4,5,7) -52.489 calculate D2E/DX2 analytically ! ! D70 D(1,4,5,8) 67.6114 calculate D2E/DX2 analytically ! ! D71 D(3,4,5,6) -68.8794 calculate D2E/DX2 analytically ! ! D72 D(3,4,5,7) 52.1785 calculate D2E/DX2 analytically ! ! D73 D(3,4,5,8) 172.2789 calculate D2E/DX2 analytically ! ! D74 D(9,4,5,6) 57.9854 calculate D2E/DX2 analytically ! ! D75 D(9,4,5,7) 179.0433 calculate D2E/DX2 analytically ! ! D76 D(9,4,5,8) -60.8563 calculate D2E/DX2 analytically ! ! D77 D(3,10,11,12) -178.4106 calculate D2E/DX2 analytically ! ! D78 D(3,10,11,20) 0.8438 calculate D2E/DX2 analytically ! ! D79 D(15,10,11,12) -0.6391 calculate D2E/DX2 analytically ! ! D80 D(15,10,11,20) 178.6154 calculate D2E/DX2 analytically ! ! D81 D(3,10,15,14) 178.536 calculate D2E/DX2 analytically ! ! D82 D(3,10,15,16) -1.5581 calculate D2E/DX2 analytically ! ! D83 D(11,10,15,14) 0.7476 calculate D2E/DX2 analytically ! ! D84 D(11,10,15,16) -179.3465 calculate D2E/DX2 analytically ! ! D85 D(10,11,12,13) 0.1498 calculate D2E/DX2 analytically ! ! D86 D(10,11,12,19) 179.8745 calculate D2E/DX2 analytically ! ! D87 D(20,11,12,13) -179.098 calculate D2E/DX2 analytically ! ! D88 D(20,11,12,19) 0.6266 calculate D2E/DX2 analytically ! ! D89 D(11,12,13,14) 0.245 calculate D2E/DX2 analytically ! ! D90 D(11,12,13,18) -179.9744 calculate D2E/DX2 analytically ! ! D91 D(19,12,13,14) -179.4789 calculate D2E/DX2 analytically ! ! D92 D(19,12,13,18) 0.3018 calculate D2E/DX2 analytically ! ! D93 D(12,13,14,15) -0.1393 calculate D2E/DX2 analytically ! ! D94 D(12,13,14,17) 179.7993 calculate D2E/DX2 analytically ! ! D95 D(18,13,14,15) -179.9205 calculate D2E/DX2 analytically ! ! D96 D(18,13,14,17) 0.0181 calculate D2E/DX2 analytically ! ! D97 D(13,14,15,10) -0.3606 calculate D2E/DX2 analytically ! ! D98 D(13,14,15,16) 179.7325 calculate D2E/DX2 analytically ! ! D99 D(17,14,15,10) 179.7011 calculate D2E/DX2 analytically ! ! D100 D(17,14,15,16) -0.2058 calculate D2E/DX2 analytically ! ! D101 D(1,25,26,27) -178.2475 calculate D2E/DX2 analytically ! ! D102 D(1,25,26,35) 2.251 calculate D2E/DX2 analytically ! ! D103 D(30,25,26,27) 0.5206 calculate D2E/DX2 analytically ! ! D104 D(30,25,26,35) -178.9809 calculate D2E/DX2 analytically ! ! D105 D(1,25,30,29) 178.6971 calculate D2E/DX2 analytically ! ! D106 D(1,25,30,31) -2.4111 calculate D2E/DX2 analytically ! ! D107 D(26,25,30,29) 0.0223 calculate D2E/DX2 analytically ! ! D108 D(26,25,30,31) 178.9141 calculate D2E/DX2 analytically ! ! D109 D(25,26,27,28) -0.5547 calculate D2E/DX2 analytically ! ! D110 D(25,26,27,34) 179.8026 calculate D2E/DX2 analytically ! ! D111 D(35,26,27,28) 178.9513 calculate D2E/DX2 analytically ! ! D112 D(35,26,27,34) -0.6915 calculate D2E/DX2 analytically ! ! D113 D(26,27,28,29) 0.0376 calculate D2E/DX2 analytically ! ! D114 D(26,27,28,33) -179.6744 calculate D2E/DX2 analytically ! ! D115 D(34,27,28,29) 179.6783 calculate D2E/DX2 analytically ! ! D116 D(34,27,28,33) -0.0337 calculate D2E/DX2 analytically ! ! D117 D(27,28,29,30) 0.5027 calculate D2E/DX2 analytically ! ! D118 D(27,28,29,32) -179.3636 calculate D2E/DX2 analytically ! ! D119 D(33,28,29,30) -179.7854 calculate D2E/DX2 analytically ! ! D120 D(33,28,29,32) 0.3483 calculate D2E/DX2 analytically ! ! D121 D(28,29,30,25) -0.5347 calculate D2E/DX2 analytically ! ! D122 D(28,29,30,31) -179.447 calculate D2E/DX2 analytically ! ! D123 D(32,29,30,25) 179.3324 calculate D2E/DX2 analytically ! ! D124 D(32,29,30,31) 0.4202 calculate D2E/DX2 analytically ! ! D125 D(1,36,37,38) 177.8291 calculate D2E/DX2 analytically ! ! D126 D(1,36,37,46) -2.1533 calculate D2E/DX2 analytically ! ! D127 D(41,36,37,38) 0.3594 calculate D2E/DX2 analytically ! ! D128 D(41,36,37,46) -179.623 calculate D2E/DX2 analytically ! ! D129 D(1,36,41,40) -177.96 calculate D2E/DX2 analytically ! ! D130 D(1,36,41,42) 2.0148 calculate D2E/DX2 analytically ! ! D131 D(37,36,41,40) -0.3424 calculate D2E/DX2 analytically ! ! D132 D(37,36,41,42) 179.6324 calculate D2E/DX2 analytically ! ! D133 D(36,37,38,39) -0.1281 calculate D2E/DX2 analytically ! ! D134 D(36,37,38,45) 179.829 calculate D2E/DX2 analytically ! ! D135 D(46,37,38,39) 179.8544 calculate D2E/DX2 analytically ! ! D136 D(46,37,38,45) -0.1885 calculate D2E/DX2 analytically ! ! D137 D(37,38,39,40) -0.1345 calculate D2E/DX2 analytically ! ! D138 D(37,38,39,44) 179.832 calculate D2E/DX2 analytically ! ! D139 D(45,38,39,40) 179.9087 calculate D2E/DX2 analytically ! ! D140 D(45,38,39,44) -0.1248 calculate D2E/DX2 analytically ! ! D141 D(38,39,40,41) 0.1523 calculate D2E/DX2 analytically ! ! D142 D(38,39,40,43) -179.9394 calculate D2E/DX2 analytically ! ! D143 D(44,39,40,41) -179.8142 calculate D2E/DX2 analytically ! ! D144 D(44,39,40,43) 0.0941 calculate D2E/DX2 analytically ! ! D145 D(39,40,41,36) 0.0919 calculate D2E/DX2 analytically ! ! D146 D(39,40,41,42) -179.8833 calculate D2E/DX2 analytically ! ! D147 D(43,40,41,36) -179.8168 calculate D2E/DX2 analytically ! ! D148 D(43,40,41,42) 0.208 calculate D2E/DX2 analytically ! ! D149 D(1,47,48,49) 175.9065 calculate D2E/DX2 analytically ! ! D150 D(1,47,48,57) -4.0037 calculate D2E/DX2 analytically ! ! D151 D(52,47,48,49) 0.5526 calculate D2E/DX2 analytically ! ! D152 D(52,47,48,57) -179.3576 calculate D2E/DX2 analytically ! ! D153 D(1,47,52,51) -177.8595 calculate D2E/DX2 analytically ! ! D154 D(1,47,52,53) 1.9365 calculate D2E/DX2 analytically ! ! D155 D(48,47,52,51) -2.4446 calculate D2E/DX2 analytically ! ! D156 D(48,47,52,53) 177.3514 calculate D2E/DX2 analytically ! ! D157 D(47,48,49,50) 1.355 calculate D2E/DX2 analytically ! ! D158 D(47,48,49,56) -179.127 calculate D2E/DX2 analytically ! ! D159 D(57,48,49,50) -178.7338 calculate D2E/DX2 analytically ! ! D160 D(57,48,49,56) 0.7842 calculate D2E/DX2 analytically ! ! D161 D(48,49,50,51) -1.3937 calculate D2E/DX2 analytically ! ! D162 D(48,49,50,55) 179.1007 calculate D2E/DX2 analytically ! ! D163 D(56,49,50,51) 179.0914 calculate D2E/DX2 analytically ! ! D164 D(56,49,50,55) -0.4142 calculate D2E/DX2 analytically ! ! D165 D(49,50,51,52) -0.4775 calculate D2E/DX2 analytically ! ! D166 D(49,50,51,54) -179.6196 calculate D2E/DX2 analytically ! ! D167 D(55,50,51,52) 179.0286 calculate D2E/DX2 analytically ! ! D168 D(55,50,51,54) -0.1134 calculate D2E/DX2 analytically ! ! D169 D(50,51,52,47) 2.437 calculate D2E/DX2 analytically ! ! D170 D(50,51,52,53) -177.363 calculate D2E/DX2 analytically ! ! D171 D(54,51,52,47) -178.4164 calculate D2E/DX2 analytically ! ! D172 D(54,51,52,53) 1.7836 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 Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 -1.298253 -0.207861 -0.083022 2 8 0 0.010707 -0.244975 -1.154593 3 6 0 0.502237 -1.606811 -0.981373 4 6 0 -0.466998 -2.015331 0.147214 5 6 0 0.092919 -2.449288 1.493735 6 1 0 0.609122 -3.411323 1.420449 7 1 0 0.797686 -1.727586 1.908393 8 1 0 -0.711806 -2.573495 2.221999 9 1 0 -1.147660 -2.785290 -0.216762 10 6 0 1.990054 -1.588820 -0.658519 11 6 0 2.703121 -0.390472 -0.615438 12 6 0 4.065477 -0.408903 -0.350884 13 6 0 4.756755 -1.587821 -0.127424 14 6 0 4.044321 -2.783500 -0.179191 15 6 0 2.681305 -2.785947 -0.444496 16 1 0 2.155049 -3.731305 -0.482727 17 1 0 4.563836 -3.719180 -0.010954 18 1 0 5.818442 -1.582557 0.077668 19 35 0 5.023834 1.262714 -0.301586 20 1 0 2.192427 0.542481 -0.800198 21 6 0 0.256844 -2.362570 -2.292590 22 1 0 0.814485 -1.901582 -3.110395 23 1 0 0.569043 -3.404726 -2.208453 24 1 0 -0.806274 -2.343362 -2.539976 25 6 0 -1.014415 0.413728 1.642575 26 6 0 0.151509 1.149733 1.871606 27 6 0 0.458038 1.620954 3.143494 28 6 0 -0.404316 1.373071 4.207596 29 6 0 -1.571982 0.650853 3.987413 30 6 0 -1.873069 0.169352 2.715212 31 1 0 -2.792662 -0.381568 2.570972 32 1 0 -2.256400 0.460287 4.805829 33 1 0 -0.169981 1.743825 5.198282 34 1 0 1.368721 2.186905 3.300153 35 1 0 0.825479 1.366639 1.052069 36 6 0 -1.718017 1.534969 -0.794319 37 6 0 -1.260611 2.011391 -2.028094 38 6 0 -1.637613 3.266739 -2.505924 39 6 0 -2.485555 4.077279 -1.760862 40 6 0 -2.955901 3.618864 -0.532992 41 6 0 -2.575268 2.366521 -0.063341 42 1 0 -2.960320 2.038636 0.894871 43 1 0 -3.619017 4.237275 0.061357 44 1 0 -2.776980 5.053835 -2.129765 45 1 0 -1.263444 3.607795 -3.464808 46 1 0 -0.602489 1.399245 -2.626977 47 6 0 -3.040627 -0.869837 -0.290724 48 6 0 -3.869881 -0.434183 -1.327922 49 6 0 -5.130536 -0.994289 -1.522301 50 6 0 -5.597733 -1.982624 -0.664671 51 6 0 -4.783295 -2.428893 0.373043 52 6 0 -3.511155 -1.895355 0.540406 53 1 0 -2.885435 -2.292329 1.328512 54 1 0 -5.132686 -3.203482 1.045488 55 1 0 -6.583837 -2.408702 -0.806133 56 1 0 -5.748131 -0.648314 -2.342744 57 1 0 -3.536857 0.347759 -1.995949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1765321 0.0813368 0.0757443 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3779.7831150460 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.51D-06 NBF= 1027 NBsUse= 1017 1.00D-06 EigRej= 9.85D-07 NBFU= 1017 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409569/Gau-111591.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. Inv3: Mode=1 IEnd= 47425728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3452. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3519 3157. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3452. Iteration 1 A^-1*A deviation from orthogonality is 1.03D-14 for 1912 1885. Error on total polarization charges = 0.02342 SCF Done: E(RB3LYP) = -4073.67407395 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1017 NBasis= 1027 NAE= 126 NBE= 126 NFC= 0 NFV= 0 NROrb= 1017 NOA= 126 NOB= 126 NVA= 891 NVB= 891 **** Warning!!: The largest alpha MO coefficient is 0.14003735D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 58 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.12D-13 1.00D-09 XBig12= 4.43D+02 5.64D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.12D-13 1.00D-09 XBig12= 7.88D+01 1.01D+00. 171 vectors produced by pass 2 Test12= 1.12D-13 1.00D-09 XBig12= 6.95D-01 5.14D-02. 171 vectors produced by pass 3 Test12= 1.12D-13 1.00D-09 XBig12= 5.69D-03 4.62D-03. 171 vectors produced by pass 4 Test12= 1.12D-13 1.00D-09 XBig12= 1.73D-05 2.39D-04. 165 vectors produced by pass 5 Test12= 1.12D-13 1.00D-09 XBig12= 3.09D-08 1.09D-05. 57 vectors produced by pass 6 Test12= 1.12D-13 1.00D-09 XBig12= 5.15D-11 4.14D-07. 3 vectors produced by pass 7 Test12= 1.12D-13 1.00D-09 XBig12= 7.33D-14 1.75D-08. 1 vectors produced by pass 8 Test12= 1.12D-13 1.00D-09 XBig12= 1.46D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1081 with 174 vectors. Isotropic polarizability for W= 0.000000 493.78 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82204 -77.13442 -62.47625 -56.29603 -56.29224 Alpha occ. eigenvalues -- -56.29214 -19.12988 -10.24007 -10.23602 -10.19501 Alpha occ. eigenvalues -- -10.18991 -10.18923 -10.18806 -10.18701 -10.18608 Alpha occ. eigenvalues -- -10.18579 -10.18352 -10.18312 -10.18284 -10.18274 Alpha occ. eigenvalues -- -10.18255 -10.18195 -10.18121 -10.18093 -10.18044 Alpha occ. eigenvalues -- -10.17980 -10.17322 -10.17240 -10.17166 -10.17073 Alpha occ. eigenvalues -- -10.16921 -10.16866 -10.16423 -10.16336 -10.15876 Alpha occ. eigenvalues -- -8.69458 -6.61512 -6.52540 -6.51329 -6.51299 Alpha occ. eigenvalues -- -4.77817 -4.77748 -4.77429 -2.63582 -2.63228 Alpha occ. eigenvalues -- -2.63212 -2.62244 -2.62242 -1.03822 -0.88479 Alpha occ. eigenvalues -- -0.87175 -0.86645 -0.85533 -0.81902 -0.79186 Alpha occ. eigenvalues -- -0.78396 -0.76144 -0.75819 -0.75735 -0.75502 Alpha occ. eigenvalues -- -0.74574 -0.74264 -0.73690 -0.72691 -0.66856 Alpha occ. eigenvalues -- -0.64838 -0.62587 -0.61834 -0.61480 -0.61422 Alpha occ. eigenvalues -- -0.60842 -0.60266 -0.59828 -0.57733 -0.54705 Alpha occ. eigenvalues -- -0.53174 -0.52667 -0.51701 -0.51086 -0.49076 Alpha occ. eigenvalues -- -0.47596 -0.47234 -0.46746 -0.46293 -0.46054 Alpha occ. eigenvalues -- -0.45796 -0.45331 -0.44944 -0.44713 -0.44357 Alpha occ. eigenvalues -- -0.43319 -0.43003 -0.42564 -0.42305 -0.42003 Alpha occ. eigenvalues -- -0.41806 -0.40812 -0.40239 -0.39638 -0.39038 Alpha occ. eigenvalues -- -0.38970 -0.38381 -0.37558 -0.37339 -0.37044 Alpha occ. eigenvalues -- -0.36669 -0.35965 -0.35582 -0.35388 -0.35043 Alpha occ. eigenvalues -- -0.34364 -0.34187 -0.32489 -0.32074 -0.31384 Alpha occ. eigenvalues -- -0.29955 -0.29595 -0.27577 -0.26874 -0.26757 Alpha occ. eigenvalues -- -0.26621 -0.26364 -0.25582 -0.25166 -0.24590 Alpha occ. eigenvalues -- -0.23012 Alpha virt. eigenvalues -- -0.04217 -0.03258 -0.02996 -0.02819 -0.02449 Alpha virt. eigenvalues -- -0.02210 -0.01925 -0.01861 -0.00771 -0.00574 Alpha virt. eigenvalues -- 0.00400 0.00713 0.00786 0.01658 0.02037 Alpha virt. eigenvalues -- 0.02457 0.02649 0.03011 0.03532 0.03675 Alpha virt. eigenvalues -- 0.03790 0.04353 0.04479 0.04610 0.05021 Alpha virt. eigenvalues -- 0.05152 0.05342 0.05773 0.06080 0.06278 Alpha virt. eigenvalues -- 0.06616 0.06779 0.07323 0.07499 0.07633 Alpha virt. eigenvalues -- 0.08158 0.08447 0.08538 0.08749 0.08876 Alpha virt. eigenvalues -- 0.09063 0.09246 0.09521 0.09670 0.10038 Alpha virt. eigenvalues -- 0.10235 0.10357 0.10712 0.11159 0.11481 Alpha virt. eigenvalues -- 0.11644 0.11699 0.11829 0.12170 0.12346 Alpha virt. eigenvalues -- 0.12469 0.12959 0.13117 0.13237 0.13660 Alpha virt. eigenvalues -- 0.14044 0.14163 0.14228 0.14714 0.14890 Alpha virt. eigenvalues -- 0.15195 0.15364 0.15724 0.15853 0.16087 Alpha virt. eigenvalues -- 0.16305 0.16378 0.16524 0.16763 0.17150 Alpha virt. eigenvalues -- 0.17217 0.17291 0.17494 0.17755 0.17908 Alpha virt. eigenvalues -- 0.18073 0.18260 0.18636 0.18737 0.18944 Alpha virt. eigenvalues -- 0.19139 0.19330 0.19338 0.19612 0.19845 Alpha virt. eigenvalues -- 0.20002 0.20178 0.20219 0.20331 0.20427 Alpha virt. eigenvalues -- 0.20788 0.21077 0.21171 0.21289 0.21430 Alpha virt. eigenvalues -- 0.21571 0.21967 0.22051 0.22189 0.22233 Alpha virt. eigenvalues -- 0.22423 0.22742 0.23137 0.23311 0.23458 Alpha virt. eigenvalues -- 0.23662 0.23858 0.24118 0.24502 0.24598 Alpha virt. eigenvalues -- 0.24861 0.25122 0.25226 0.25559 0.25765 Alpha virt. eigenvalues -- 0.25859 0.25969 0.26248 0.26535 0.26640 Alpha virt. eigenvalues -- 0.27134 0.27318 0.27394 0.27634 0.27970 Alpha virt. eigenvalues -- 0.28101 0.28365 0.28531 0.28703 0.28906 Alpha virt. eigenvalues -- 0.29099 0.29292 0.29472 0.29776 0.30074 Alpha virt. eigenvalues -- 0.30212 0.30346 0.30758 0.31038 0.31257 Alpha virt. eigenvalues -- 0.31357 0.31843 0.32104 0.32305 0.32532 Alpha virt. eigenvalues -- 0.32910 0.33184 0.33422 0.33660 0.33866 Alpha virt. eigenvalues -- 0.34247 0.34667 0.34788 0.35186 0.35410 Alpha virt. eigenvalues -- 0.35592 0.36321 0.36654 0.37006 0.37262 Alpha virt. eigenvalues -- 0.37788 0.37968 0.38102 0.38607 0.38750 Alpha virt. eigenvalues -- 0.39017 0.39779 0.40667 0.41072 0.41386 Alpha virt. eigenvalues -- 0.41674 0.42252 0.43174 0.43410 0.43851 Alpha virt. eigenvalues -- 0.43874 0.44474 0.45099 0.45919 0.46513 Alpha virt. eigenvalues -- 0.46768 0.47340 0.47778 0.48267 0.48688 Alpha virt. eigenvalues -- 0.49302 0.49442 0.49958 0.50252 0.50918 Alpha virt. eigenvalues -- 0.51206 0.51364 0.51571 0.51763 0.52009 Alpha virt. eigenvalues -- 0.52325 0.52386 0.52839 0.52979 0.53066 Alpha virt. eigenvalues -- 0.53426 0.53779 0.54377 0.54718 0.54918 Alpha virt. eigenvalues -- 0.55001 0.55775 0.55884 0.56103 0.56961 Alpha virt. eigenvalues -- 0.57465 0.57938 0.57977 0.58354 0.58453 Alpha virt. eigenvalues -- 0.58777 0.59071 0.59532 0.59955 0.60191 Alpha virt. eigenvalues -- 0.60526 0.60645 0.60897 0.61337 0.61408 Alpha virt. eigenvalues -- 0.61465 0.62272 0.62345 0.62780 0.63209 Alpha virt. eigenvalues -- 0.63296 0.63654 0.64125 0.64376 0.64442 Alpha virt. eigenvalues -- 0.64744 0.64922 0.65019 0.65464 0.65543 Alpha virt. eigenvalues -- 0.65875 0.65996 0.66469 0.66627 0.66702 Alpha virt. eigenvalues -- 0.66988 0.67469 0.67707 0.67866 0.68089 Alpha virt. eigenvalues -- 0.68645 0.68698 0.69273 0.69395 0.69697 Alpha virt. eigenvalues -- 0.69902 0.70454 0.70669 0.70958 0.71075 Alpha virt. eigenvalues -- 0.71728 0.71876 0.71960 0.72316 0.72511 Alpha virt. eigenvalues -- 0.72728 0.73020 0.73422 0.73659 0.74144 Alpha virt. eigenvalues -- 0.74478 0.74684 0.75195 0.75344 0.75928 Alpha virt. eigenvalues -- 0.76192 0.76455 0.76960 0.77187 0.77484 Alpha virt. eigenvalues -- 0.77791 0.78351 0.78538 0.78613 0.78816 Alpha virt. eigenvalues -- 0.78882 0.79572 0.79906 0.80027 0.80093 Alpha virt. eigenvalues -- 0.80210 0.80684 0.81031 0.81157 0.81494 Alpha virt. eigenvalues -- 0.81767 0.81884 0.82022 0.82570 0.82924 Alpha virt. eigenvalues -- 0.83035 0.83141 0.83379 0.83638 0.83961 Alpha virt. eigenvalues -- 0.84139 0.84511 0.85192 0.85324 0.85422 Alpha virt. eigenvalues -- 0.85734 0.86208 0.86707 0.86918 0.87324 Alpha virt. eigenvalues -- 0.88005 0.88112 0.88435 0.88612 0.89177 Alpha virt. eigenvalues -- 0.89938 0.90174 0.90533 0.91434 0.91841 Alpha virt. eigenvalues -- 0.92013 0.92785 0.93353 0.93778 0.94112 Alpha virt. eigenvalues -- 0.94686 0.95533 0.95743 0.95911 0.97405 Alpha virt. eigenvalues -- 0.97664 0.98496 0.98941 0.99343 0.99535 Alpha virt. eigenvalues -- 1.00960 1.01218 1.01975 1.02946 1.03745 Alpha virt. eigenvalues -- 1.03909 1.04665 1.05415 1.05621 1.06119 Alpha virt. eigenvalues -- 1.07443 1.07766 1.08319 1.09333 1.09601 Alpha virt. eigenvalues -- 1.09738 1.10515 1.11015 1.11291 1.12413 Alpha virt. eigenvalues -- 1.13155 1.13544 1.14859 1.15924 1.16400 Alpha virt. eigenvalues -- 1.16683 1.17270 1.17608 1.17864 1.18168 Alpha virt. eigenvalues -- 1.18650 1.19044 1.20150 1.20713 1.20973 Alpha virt. eigenvalues -- 1.21277 1.22011 1.22935 1.23583 1.24031 Alpha virt. eigenvalues -- 1.24258 1.24749 1.25012 1.25727 1.25881 Alpha virt. eigenvalues -- 1.26790 1.26940 1.27570 1.28357 1.28780 Alpha virt. eigenvalues -- 1.29492 1.30130 1.30348 1.30911 1.31141 Alpha virt. eigenvalues -- 1.31875 1.32611 1.32762 1.32925 1.33266 Alpha virt. eigenvalues -- 1.33774 1.33987 1.34393 1.34892 1.35256 Alpha virt. eigenvalues -- 1.35544 1.36092 1.36160 1.36507 1.36838 Alpha virt. eigenvalues -- 1.37006 1.37686 1.37900 1.38327 1.38629 Alpha virt. eigenvalues -- 1.38737 1.39136 1.39929 1.40312 1.40856 Alpha virt. eigenvalues -- 1.41300 1.41465 1.42809 1.43048 1.44250 Alpha virt. eigenvalues -- 1.44984 1.45447 1.46493 1.46721 1.47659 Alpha virt. eigenvalues -- 1.48714 1.49364 1.49778 1.49953 1.50533 Alpha virt. eigenvalues -- 1.51839 1.52227 1.52935 1.53134 1.54524 Alpha virt. eigenvalues -- 1.54742 1.55428 1.56149 1.56668 1.56992 Alpha virt. eigenvalues -- 1.57308 1.57586 1.57814 1.58025 1.58344 Alpha virt. eigenvalues -- 1.59270 1.59470 1.59894 1.60773 1.60899 Alpha virt. eigenvalues -- 1.61662 1.62123 1.62707 1.63067 1.63589 Alpha virt. eigenvalues -- 1.65102 1.65779 1.66077 1.66919 1.67257 Alpha virt. eigenvalues -- 1.68265 1.68895 1.69504 1.69674 1.70252 Alpha virt. eigenvalues -- 1.71835 1.72177 1.73386 1.74522 1.75296 Alpha virt. eigenvalues -- 1.77045 1.77754 1.78688 1.79972 1.80855 Alpha virt. eigenvalues -- 1.81132 1.82056 1.82467 1.83718 1.85683 Alpha virt. eigenvalues -- 1.86440 1.86628 1.87234 1.87795 1.87890 Alpha virt. eigenvalues -- 1.89305 1.90084 1.91068 1.91557 1.92549 Alpha virt. eigenvalues -- 1.93273 1.93940 1.94909 1.96081 1.97079 Alpha virt. eigenvalues -- 1.98553 1.99542 1.99841 2.00522 2.00576 Alpha virt. eigenvalues -- 2.02156 2.02925 2.03830 2.04889 2.05291 Alpha virt. eigenvalues -- 2.06404 2.07661 2.09457 2.11072 2.12610 Alpha virt. eigenvalues -- 2.14342 2.14816 2.15843 2.16788 2.17892 Alpha virt. eigenvalues -- 2.19896 2.20605 2.22964 2.23982 2.24887 Alpha virt. eigenvalues -- 2.25738 2.26452 2.26878 2.27561 2.28655 Alpha virt. eigenvalues -- 2.29518 2.30940 2.31795 2.33215 2.34033 Alpha virt. eigenvalues -- 2.34693 2.35027 2.36120 2.38024 2.38553 Alpha virt. eigenvalues -- 2.38935 2.39002 2.39786 2.41478 2.42649 Alpha virt. eigenvalues -- 2.44788 2.44899 2.46170 2.47000 2.47902 Alpha virt. eigenvalues -- 2.49198 2.49956 2.51438 2.52922 2.53344 Alpha virt. eigenvalues -- 2.54590 2.55930 2.57200 2.58027 2.59010 Alpha virt. eigenvalues -- 2.60155 2.61589 2.62416 2.65732 2.65968 Alpha virt. eigenvalues -- 2.66683 2.67070 2.67241 2.67303 2.69157 Alpha virt. eigenvalues -- 2.70075 2.71350 2.72388 2.72924 2.73467 Alpha virt. eigenvalues -- 2.73903 2.74635 2.75153 2.75804 2.76037 Alpha virt. eigenvalues -- 2.76768 2.76865 2.77559 2.77991 2.78226 Alpha virt. eigenvalues -- 2.78795 2.79477 2.80360 2.81426 2.81750 Alpha virt. eigenvalues -- 2.81998 2.84454 2.84973 2.85362 2.85368 Alpha virt. eigenvalues -- 2.85524 2.85938 2.86175 2.86496 2.87181 Alpha virt. eigenvalues -- 2.87477 2.88870 2.90150 2.90537 2.91594 Alpha virt. eigenvalues -- 2.92043 2.92646 2.93126 2.93820 2.94590 Alpha virt. eigenvalues -- 2.94714 2.95106 2.95594 2.97296 2.97382 Alpha virt. eigenvalues -- 2.97772 2.98774 2.99293 3.00422 3.01670 Alpha virt. eigenvalues -- 3.02104 3.02613 3.03362 3.05860 3.06499 Alpha virt. eigenvalues -- 3.08846 3.08935 3.10697 3.12465 3.12617 Alpha virt. eigenvalues -- 3.13107 3.13576 3.13885 3.14160 3.14523 Alpha virt. eigenvalues -- 3.14778 3.15509 3.16293 3.17755 3.18395 Alpha virt. eigenvalues -- 3.18914 3.19820 3.21556 3.21922 3.22301 Alpha virt. eigenvalues -- 3.22772 3.23136 3.23516 3.23975 3.24952 Alpha virt. eigenvalues -- 3.25926 3.26147 3.27017 3.28226 3.28565 Alpha virt. eigenvalues -- 3.29331 3.29542 3.30157 3.31339 3.31926 Alpha virt. eigenvalues -- 3.32442 3.32899 3.33188 3.33741 3.34790 Alpha virt. eigenvalues -- 3.34982 3.35589 3.35798 3.36047 3.36714 Alpha virt. eigenvalues -- 3.37263 3.37619 3.37792 3.38285 3.38956 Alpha virt. eigenvalues -- 3.39338 3.39640 3.40622 3.41278 3.41500 Alpha virt. eigenvalues -- 3.42133 3.42623 3.43198 3.43737 3.45048 Alpha virt. eigenvalues -- 3.45630 3.46223 3.47177 3.48048 3.49152 Alpha virt. eigenvalues -- 3.49425 3.49991 3.50596 3.51173 3.52089 Alpha virt. eigenvalues -- 3.52278 3.52614 3.53488 3.54024 3.54390 Alpha virt. eigenvalues -- 3.54662 3.55214 3.56748 3.57303 3.57439 Alpha virt. eigenvalues -- 3.58031 3.58329 3.59080 3.59361 3.59719 Alpha virt. eigenvalues -- 3.60082 3.60344 3.60541 3.60649 3.61231 Alpha virt. eigenvalues -- 3.62227 3.62457 3.62689 3.63646 3.64326 Alpha virt. eigenvalues -- 3.64554 3.65275 3.66098 3.66567 3.66871 Alpha virt. eigenvalues -- 3.67427 3.67822 3.68573 3.69364 3.69882 Alpha virt. eigenvalues -- 3.70114 3.70494 3.71942 3.72363 3.72947 Alpha virt. eigenvalues -- 3.73522 3.74390 3.74521 3.75143 3.75628 Alpha virt. eigenvalues -- 3.76435 3.77175 3.77496 3.77726 3.78335 Alpha virt. eigenvalues -- 3.78534 3.79164 3.79261 3.79354 3.79949 Alpha virt. eigenvalues -- 3.80357 3.81328 3.81591 3.82833 3.85388 Alpha virt. eigenvalues -- 3.85683 3.85828 3.86995 3.87558 3.88272 Alpha virt. eigenvalues -- 3.89112 3.89585 3.90357 3.90825 3.91704 Alpha virt. eigenvalues -- 3.92105 3.92387 3.93585 3.93731 3.93804 Alpha virt. eigenvalues -- 3.94806 3.95057 3.95356 3.95766 3.96186 Alpha virt. eigenvalues -- 3.96887 3.97013 3.97521 3.98066 3.99080 Alpha virt. eigenvalues -- 3.99737 4.00459 4.01227 4.02375 4.03099 Alpha virt. eigenvalues -- 4.03935 4.04605 4.05510 4.07164 4.08744 Alpha virt. eigenvalues -- 4.11181 4.12724 4.14088 4.15284 4.16721 Alpha virt. eigenvalues -- 4.19184 4.22895 4.23988 4.25428 4.27979 Alpha virt. eigenvalues -- 4.29269 4.30449 4.33889 4.35767 4.46655 Alpha virt. eigenvalues -- 4.47462 4.48599 4.50217 4.51168 4.53797 Alpha virt. eigenvalues -- 4.54503 4.54824 4.59030 4.60330 4.64139 Alpha virt. eigenvalues -- 4.65399 4.66531 4.69596 4.79300 4.82038 Alpha virt. eigenvalues -- 4.84081 4.84454 4.85366 4.85970 4.86240 Alpha virt. eigenvalues -- 4.88637 5.27554 5.27604 5.28510 5.28838 Alpha virt. eigenvalues -- 5.34889 5.47639 5.74868 6.22274 6.25696 Alpha virt. eigenvalues -- 6.26228 6.41918 6.44696 6.99175 7.04670 Alpha virt. eigenvalues -- 7.11877 7.19448 7.20464 7.47724 7.58682 Alpha virt. eigenvalues -- 7.70273 7.83481 7.88525 14.46960 14.57705 Alpha virt. eigenvalues -- 14.62346 23.66578 23.71368 23.73801 23.76247 Alpha virt. eigenvalues -- 23.90358 24.00000 24.00338 24.00593 24.01310 Alpha virt. eigenvalues -- 24.01655 24.01839 24.02648 24.02843 24.04524 Alpha virt. eigenvalues -- 24.06435 24.07130 24.09248 24.10199 24.10708 Alpha virt. eigenvalues -- 24.11169 24.12112 24.12374 24.12804 24.13157 Alpha virt. eigenvalues -- 24.13671 24.13910 24.14952 24.20033 48.13189 Alpha virt. eigenvalues -- 50.15681 163.99427 289.79424 289.91239 290.10859 Alpha virt. eigenvalues -- 1020.97564 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.635796 2 O -0.221306 3 C 0.412646 4 C 0.137393 5 C -0.658837 6 H 0.129508 7 H 0.144290 8 H 0.138104 9 H 0.128226 10 C 0.450648 11 C -0.356505 12 C 0.156861 13 C -0.437283 14 C -0.269955 15 C -0.296305 16 H 0.117229 17 H 0.107711 18 H 0.129214 19 Br -0.071117 20 H 0.167138 21 C -0.578913 22 H 0.147083 23 H 0.143320 24 H 0.151156 25 C 1.140395 26 C -0.294800 27 C -0.493869 28 C -0.121014 29 C -0.399509 30 C -0.314044 31 H 0.144025 32 H 0.102753 33 H 0.103494 34 H 0.106318 35 H 0.130030 36 C 0.769477 37 C -0.270357 38 C -0.539475 39 C -0.096342 40 C -0.350682 41 C -0.378284 42 H 0.133106 43 H 0.096351 44 H 0.097875 45 H 0.096809 46 H 0.128417 47 C 0.406851 48 C -0.217132 49 C -0.284745 50 C 0.014880 51 C -0.454227 52 C -0.264863 53 H 0.140191 54 H 0.103761 55 H 0.104541 56 H 0.103835 57 H 0.150135 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.635796 2 O -0.221306 3 C 0.412646 4 C 0.265619 5 C -0.246935 10 C 0.450648 11 C -0.189367 12 C 0.156861 13 C -0.308069 14 C -0.162244 15 C -0.179076 19 Br -0.071117 21 C -0.137353 25 C 1.140395 26 C -0.164771 27 C -0.387551 28 C -0.017520 29 C -0.296756 30 C -0.170019 36 C 0.769477 37 C -0.141940 38 C -0.442666 39 C 0.001533 40 C -0.254331 41 C -0.245178 47 C 0.406851 48 C -0.066997 49 C -0.180910 50 C 0.119421 51 C -0.350467 52 C -0.124672 APT charges: 1 1 P 2.640053 2 O -1.230006 3 C 0.550317 4 C -0.293081 5 C 0.023535 6 H -0.051404 7 H -0.004565 8 H -0.008703 9 H -0.069254 10 C 0.079803 11 C -0.279050 12 C 0.543719 13 C -0.232766 14 C 0.030259 15 C -0.129425 16 H 0.056702 17 H 0.027548 18 H 0.075413 19 Br -0.348759 20 H 0.122806 21 C -0.031072 22 H -0.011914 23 H -0.001436 24 H -0.024759 25 C -0.360294 26 C -0.110625 27 C -0.018300 28 C -0.048873 29 C -0.017864 30 C -0.086259 31 H 0.064188 32 H 0.028660 33 H 0.036197 34 H 0.032361 35 H 0.068189 36 C -0.410928 37 C -0.079399 38 C -0.035971 39 C -0.055007 40 C -0.029250 41 C -0.112350 42 H 0.058606 43 H 0.021708 44 H 0.029500 45 H 0.017625 46 H 0.073287 47 C -0.450968 48 C -0.080566 49 C -0.044494 50 C -0.036431 51 C -0.053570 52 C -0.066741 53 H 0.062951 54 H 0.028531 55 H 0.035293 56 H 0.027458 57 H 0.079372 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.640053 2 O -1.230006 3 C 0.550317 4 C -0.362335 5 C -0.041136 10 C 0.079803 11 C -0.156245 12 C 0.543719 13 C -0.157352 14 C 0.057807 15 C -0.072723 19 Br -0.348759 21 C -0.069181 25 C -0.360294 26 C -0.042436 27 C 0.014061 28 C -0.012676 29 C 0.010796 30 C -0.022070 36 C -0.410928 37 C -0.006112 38 C -0.018346 39 C -0.025507 40 C -0.007542 41 C -0.053744 47 C -0.450968 48 C -0.001195 49 C -0.017036 50 C -0.001137 51 C -0.025039 52 C -0.003790 Electronic spatial extent (au): = 15058.9748 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9657 Y= -3.7143 Z= 1.3940 Tot= 4.9532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.8436 YY= -191.4071 ZZ= -195.3589 XY= -2.3211 XZ= 0.4008 YZ= -0.0296 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3071 YY= 3.1294 ZZ= -0.8223 XY= -2.3211 XZ= 0.4008 YZ= -0.0296 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 76.0210 YYY= 12.9909 ZZZ= 19.4616 XYY= 55.8168 XXY= -58.9041 XXZ= 6.8688 XZZ= 26.6852 YZZ= 37.6061 YYZ= -9.3611 XYZ= 14.0518 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10909.1437 YYYY= -4496.6843 ZZZZ= -3325.1112 XXXY= 255.6184 XXXZ= 105.9981 YYYX= 78.0771 YYYZ= -98.8769 ZZZX= -93.1517 ZZZY= 32.4875 XXYY= -2426.5542 XXZZ= -2481.0274 YYZZ= -1355.9786 XXYZ= -23.8542 YYXZ= -15.8201 ZZXY= 107.1934 N-N= 3.779783115046D+03 E-N=-1.721492788184D+04 KE= 4.065203783928D+03 Exact polarizability: 536.635 29.572 495.902 15.343 -18.666 448.801 Approx polarizability: 617.908 37.652 600.880 3.878 -31.948 553.258 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -3.2691 -1.6385 -0.0079 -0.0076 -0.0056 2.6893 Low frequencies --- 13.0105 21.5263 24.5569 Diagonal vibrational polarizability: 57.5606966 54.2222021 38.4137183 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 -- 12.9632 21.5244 24.5332 Red. masses -- 6.1206 7.1754 6.0613 Frc consts -- 0.0006 0.0020 0.0021 IR Inten -- 0.0337 0.1340 0.0803 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.01 -0.04 -0.01 0.04 0.03 0.01 -0.01 -0.01 2 8 0.02 0.05 -0.02 0.03 0.10 0.07 -0.04 -0.05 -0.06 3 6 0.02 0.04 -0.07 0.00 0.08 0.01 -0.03 -0.05 -0.03 4 6 -0.00 0.00 -0.09 0.03 0.06 0.02 0.01 -0.00 0.02 5 6 -0.02 -0.04 -0.10 0.08 0.11 0.02 0.06 0.03 0.01 6 1 -0.02 -0.03 -0.12 0.10 0.12 0.03 0.08 0.04 0.01 7 1 -0.03 -0.05 -0.07 0.07 0.14 -0.01 0.07 0.05 -0.03 8 1 -0.03 -0.06 -0.11 0.10 0.10 0.04 0.09 0.03 0.04 9 1 0.00 0.01 -0.13 0.05 0.03 0.05 -0.01 -0.01 0.08 10 6 0.01 0.02 -0.04 0.01 0.03 -0.04 -0.03 -0.04 -0.07 11 6 0.02 0.02 0.02 0.05 0.00 0.01 -0.05 -0.03 -0.01 12 6 0.01 -0.00 0.04 0.06 -0.06 -0.04 -0.05 -0.02 -0.00 13 6 -0.00 -0.01 0.01 0.03 -0.09 -0.13 -0.03 -0.02 -0.07 14 6 -0.01 -0.01 -0.05 -0.01 -0.07 -0.17 -0.01 -0.03 -0.13 15 6 0.00 0.01 -0.07 -0.02 -0.01 -0.12 -0.01 -0.04 -0.13 16 1 -0.00 0.01 -0.12 -0.05 0.01 -0.15 0.01 -0.05 -0.17 17 1 -0.01 -0.02 -0.07 -0.03 -0.09 -0.23 0.01 -0.03 -0.18 18 1 -0.00 -0.03 0.04 0.04 -0.14 -0.16 -0.03 -0.01 -0.06 19 35 0.02 -0.01 0.13 0.12 -0.09 0.02 -0.09 -0.00 0.11 20 1 0.03 0.02 0.04 0.07 0.03 0.08 -0.06 -0.03 0.03 21 6 0.03 0.09 -0.10 -0.06 0.13 -0.01 -0.09 -0.09 0.01 22 1 0.05 0.11 -0.07 -0.08 0.15 -0.01 -0.11 -0.13 -0.03 23 1 0.03 0.08 -0.13 -0.07 0.12 -0.06 -0.09 -0.09 0.03 24 1 0.04 0.10 -0.11 -0.07 0.15 0.03 -0.09 -0.09 0.04 25 6 0.03 -0.00 -0.05 -0.05 0.05 0.03 0.05 0.04 -0.03 26 6 0.04 -0.00 -0.07 -0.06 0.07 0.04 0.03 0.10 -0.10 27 6 0.06 -0.01 -0.07 -0.10 0.10 0.04 0.06 0.14 -0.12 28 6 0.08 -0.02 -0.05 -0.12 0.11 0.03 0.13 0.11 -0.07 29 6 0.08 -0.02 -0.03 -0.11 0.08 0.01 0.15 0.05 -0.01 30 6 0.06 -0.01 -0.03 -0.07 0.06 0.02 0.12 0.01 0.02 31 1 0.05 -0.01 -0.02 -0.06 0.04 0.00 0.14 -0.04 0.07 32 1 0.10 -0.02 -0.02 -0.12 0.09 0.00 0.20 0.03 0.03 33 1 0.10 -0.02 -0.06 -0.15 0.13 0.03 0.15 0.14 -0.09 34 1 0.06 -0.01 -0.09 -0.11 0.12 0.05 0.04 0.19 -0.17 35 1 0.02 0.00 -0.08 -0.05 0.07 0.05 -0.03 0.13 -0.13 36 6 -0.03 -0.01 -0.05 -0.06 0.03 0.02 0.00 -0.00 -0.00 37 6 -0.14 -0.08 -0.12 -0.06 0.04 0.03 0.09 0.07 0.06 38 6 -0.16 -0.10 -0.15 -0.11 0.02 0.01 0.09 0.08 0.09 39 6 -0.08 -0.04 -0.11 -0.16 -0.01 -0.01 0.01 0.02 0.06 40 6 0.03 0.03 -0.04 -0.16 -0.03 -0.01 -0.08 -0.05 -0.00 41 6 0.05 0.04 -0.01 -0.11 -0.01 0.00 -0.08 -0.06 -0.03 42 1 0.14 0.09 0.04 -0.11 -0.02 -0.00 -0.14 -0.12 -0.08 43 1 0.10 0.07 -0.01 -0.19 -0.05 -0.02 -0.15 -0.10 -0.03 44 1 -0.10 -0.06 -0.13 -0.20 -0.03 -0.02 0.01 0.03 0.08 45 1 -0.25 -0.15 -0.20 -0.11 0.03 0.02 0.16 0.14 0.14 46 1 -0.20 -0.12 -0.15 -0.03 0.06 0.04 0.16 0.12 0.08 47 6 -0.02 0.01 0.03 0.01 -0.01 0.01 0.02 -0.01 0.00 48 6 -0.09 0.04 0.10 0.02 -0.06 -0.02 0.05 -0.06 -0.05 49 6 -0.10 0.04 0.16 0.05 -0.11 -0.04 0.06 -0.07 -0.05 50 6 -0.05 0.02 0.16 0.06 -0.11 -0.03 0.03 -0.03 -0.02 51 6 0.02 -0.01 0.10 0.06 -0.07 -0.01 0.00 0.03 0.03 52 6 0.03 -0.02 0.03 0.03 -0.02 0.01 -0.00 0.03 0.04 53 1 0.08 -0.04 -0.02 0.03 0.02 0.03 -0.02 0.07 0.08 54 1 0.06 -0.03 0.10 0.07 -0.07 -0.00 -0.02 0.06 0.06 55 1 -0.06 0.02 0.21 0.08 -0.15 -0.05 0.04 -0.04 -0.02 56 1 -0.16 0.07 0.21 0.05 -0.14 -0.06 0.08 -0.12 -0.09 57 1 -0.13 0.06 0.10 0.01 -0.05 -0.02 0.07 -0.10 -0.07 4 5 6 A A A Frequencies -- 35.1891 46.3216 48.4553 Red. masses -- 4.9475 3.9820 4.4345 Frc consts -- 0.0036 0.0050 0.0061 IR Inten -- 0.0995 0.0708 0.1027 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.01 -0.02 0.01 -0.01 -0.02 -0.01 -0.04 -0.04 2 8 0.00 0.04 -0.00 0.01 -0.00 -0.02 0.01 -0.01 -0.02 3 6 0.01 0.04 -0.02 0.01 -0.00 -0.04 0.03 -0.00 -0.02 4 6 -0.04 0.00 -0.07 0.01 -0.01 -0.05 0.01 -0.03 -0.04 5 6 -0.11 -0.07 -0.06 -0.01 -0.03 -0.05 -0.01 -0.02 -0.03 6 1 -0.14 -0.08 -0.07 -0.03 -0.05 -0.05 0.02 -0.01 -0.03 7 1 -0.11 -0.10 -0.00 0.01 -0.05 -0.04 -0.03 -0.01 -0.02 8 1 -0.15 -0.07 -0.10 -0.01 -0.02 -0.05 -0.02 -0.04 -0.05 9 1 -0.04 0.03 -0.13 0.00 -0.01 -0.06 0.03 -0.04 -0.06 10 6 -0.01 0.03 0.05 0.01 -0.00 -0.03 0.02 0.00 0.00 11 6 0.02 0.02 0.01 0.01 0.00 -0.03 0.02 0.00 0.00 12 6 0.01 0.00 0.05 0.00 0.01 -0.01 0.02 -0.00 0.01 13 6 -0.03 -0.00 0.15 0.01 0.01 -0.02 0.02 0.00 0.03 14 6 -0.05 0.01 0.19 0.01 0.01 -0.03 0.02 0.00 0.04 15 6 -0.04 0.03 0.14 0.01 0.00 -0.04 0.02 0.00 0.02 16 1 -0.06 0.04 0.16 0.02 -0.00 -0.04 0.02 0.00 0.02 17 1 -0.08 0.01 0.26 0.02 0.01 -0.03 0.01 0.00 0.05 18 1 -0.04 -0.01 0.19 0.00 0.01 -0.01 0.02 0.00 0.04 19 35 0.06 -0.02 -0.03 -0.01 0.01 0.02 0.04 -0.01 -0.01 20 1 0.05 0.02 -0.06 0.00 -0.00 -0.03 0.03 0.00 -0.01 21 6 0.07 0.08 -0.05 0.02 0.01 -0.05 0.06 0.00 -0.03 22 1 0.11 0.11 -0.01 0.02 0.03 -0.04 0.07 0.02 -0.02 23 1 0.08 0.08 -0.06 0.02 0.01 -0.06 0.07 0.01 -0.04 24 1 0.09 0.07 -0.10 0.02 0.01 -0.05 0.06 -0.00 -0.05 25 6 0.03 -0.00 -0.03 -0.00 -0.02 -0.02 -0.03 -0.02 -0.04 26 6 0.05 -0.02 -0.07 0.09 -0.17 0.04 -0.10 0.10 -0.06 27 6 0.11 -0.02 -0.08 0.05 -0.15 0.04 -0.14 0.16 -0.07 28 6 0.14 -0.01 -0.05 -0.06 0.02 -0.02 -0.11 0.09 -0.06 29 6 0.12 0.01 -0.01 -0.15 0.18 -0.07 -0.04 -0.04 -0.04 30 6 0.06 0.02 -0.00 -0.12 0.16 -0.07 0.01 -0.10 -0.03 31 1 0.05 0.03 0.03 -0.18 0.28 -0.12 0.06 -0.19 -0.01 32 1 0.14 0.03 0.01 -0.24 0.31 -0.12 -0.01 -0.10 -0.03 33 1 0.18 -0.01 -0.06 -0.09 0.04 -0.02 -0.15 0.14 -0.07 34 1 0.12 -0.04 -0.12 0.12 -0.28 0.08 -0.20 0.25 -0.08 35 1 0.03 -0.04 -0.10 0.18 -0.31 0.08 -0.13 0.16 -0.07 36 6 -0.06 0.01 0.00 -0.00 -0.01 -0.02 -0.01 -0.03 -0.02 37 6 -0.01 0.07 0.04 0.07 0.03 0.03 0.08 0.04 0.04 38 6 -0.05 0.08 0.07 0.10 0.05 0.05 0.13 0.07 0.09 39 6 -0.12 0.01 0.06 0.05 0.02 0.03 0.09 0.04 0.08 40 6 -0.17 -0.06 0.02 -0.02 -0.02 -0.02 -0.01 -0.04 0.01 41 6 -0.13 -0.06 -0.01 -0.05 -0.04 -0.04 -0.06 -0.07 -0.03 42 1 -0.16 -0.12 -0.04 -0.11 -0.07 -0.08 -0.13 -0.12 -0.08 43 1 -0.22 -0.12 0.01 -0.06 -0.05 -0.04 -0.05 -0.07 -0.00 44 1 -0.15 0.01 0.08 0.07 0.04 0.04 0.12 0.06 0.12 45 1 -0.02 0.13 0.11 0.16 0.09 0.09 0.21 0.13 0.14 46 1 0.05 0.13 0.06 0.11 0.06 0.04 0.12 0.07 0.05 47 6 -0.03 0.01 -0.01 0.00 -0.01 0.02 -0.02 -0.04 -0.01 48 6 -0.00 -0.05 -0.05 -0.01 -0.05 0.02 -0.09 0.04 0.09 49 6 0.01 -0.07 -0.06 -0.02 -0.05 0.06 -0.12 0.08 0.15 50 6 -0.01 -0.03 -0.03 -0.00 -0.02 0.11 -0.07 0.03 0.12 51 6 -0.03 0.02 0.02 0.01 0.02 0.11 0.01 -0.06 0.03 52 6 -0.04 0.04 0.03 0.02 0.02 0.07 0.03 -0.09 -0.04 53 1 -0.05 0.07 0.06 0.03 0.05 0.08 0.08 -0.15 -0.11 54 1 -0.04 0.05 0.04 0.02 0.05 0.15 0.05 -0.10 0.00 55 1 0.00 -0.04 -0.03 -0.01 -0.02 0.14 -0.09 0.06 0.18 56 1 0.03 -0.11 -0.09 -0.03 -0.08 0.06 -0.18 0.14 0.22 57 1 0.01 -0.07 -0.07 -0.02 -0.07 -0.02 -0.13 0.08 0.11 7 8 9 A A A Frequencies -- 61.7695 69.7114 81.3154 Red. masses -- 4.6391 4.7320 4.0836 Frc consts -- 0.0104 0.0135 0.0159 IR Inten -- 0.0819 0.0451 0.3069 Atom AN X Y Z X Y Z X Y Z 1 15 0.03 0.00 0.00 0.04 -0.05 0.01 -0.04 -0.02 0.02 2 8 0.03 -0.02 0.01 0.03 -0.04 -0.01 0.01 0.03 0.08 3 6 0.02 -0.02 0.02 0.03 -0.04 -0.02 0.01 0.03 0.03 4 6 0.03 0.00 0.03 0.02 -0.06 -0.04 -0.05 -0.03 -0.03 5 6 0.04 0.02 0.04 -0.01 -0.12 -0.05 -0.11 -0.11 -0.03 6 1 0.05 0.03 0.04 -0.02 -0.12 -0.07 -0.08 -0.09 -0.07 7 1 0.03 0.03 0.02 -0.00 -0.14 -0.01 -0.15 -0.12 0.05 8 1 0.04 0.02 0.04 -0.02 -0.13 -0.06 -0.14 -0.18 -0.08 9 1 0.02 -0.00 0.05 0.00 -0.04 -0.07 -0.04 -0.01 -0.10 10 6 0.03 -0.01 0.01 0.03 -0.03 -0.01 0.01 0.02 0.05 11 6 0.02 -0.00 0.02 0.02 -0.03 -0.00 0.00 0.02 0.07 12 6 0.03 0.00 -0.01 0.02 -0.01 -0.00 0.02 0.02 -0.01 13 6 0.04 0.01 -0.05 0.03 -0.00 -0.00 0.04 0.01 -0.11 14 6 0.05 0.00 -0.06 0.05 -0.01 -0.01 0.04 0.01 -0.11 15 6 0.04 -0.01 -0.02 0.05 -0.03 -0.01 0.02 0.02 -0.03 16 1 0.05 -0.01 -0.03 0.06 -0.03 -0.01 0.03 0.02 -0.04 17 1 0.06 0.00 -0.09 0.06 -0.00 -0.01 0.06 0.01 -0.19 18 1 0.05 0.01 -0.08 0.03 0.01 -0.00 0.06 0.01 -0.19 19 35 0.01 0.01 0.00 -0.01 0.01 -0.00 0.02 0.02 -0.00 20 1 0.01 -0.01 0.05 0.01 -0.03 -0.01 -0.01 0.03 0.13 21 6 0.01 -0.04 0.04 0.06 -0.02 -0.04 0.06 0.10 -0.02 22 1 0.01 -0.06 0.03 0.07 -0.01 -0.02 0.09 0.15 0.03 23 1 0.01 -0.04 0.06 0.06 -0.02 -0.05 0.05 0.10 -0.07 24 1 0.01 -0.03 0.04 0.06 -0.03 -0.06 0.07 0.12 -0.06 25 6 -0.01 -0.00 0.01 0.05 -0.06 0.02 -0.04 -0.02 0.02 26 6 -0.01 -0.00 0.04 0.03 -0.02 0.00 -0.06 0.02 -0.01 27 6 -0.01 -0.06 0.06 -0.04 0.11 -0.03 -0.04 0.04 -0.02 28 6 0.00 -0.12 0.05 -0.09 0.20 -0.05 0.00 0.00 0.00 29 6 0.00 -0.11 0.02 -0.06 0.14 -0.03 0.02 -0.05 0.04 30 6 -0.00 -0.05 0.00 0.01 0.01 0.00 0.00 -0.05 0.05 31 1 -0.00 -0.05 -0.01 0.02 -0.02 0.01 0.02 -0.08 0.08 32 1 0.01 -0.15 0.02 -0.10 0.21 -0.04 0.06 -0.08 0.06 33 1 0.01 -0.17 0.07 -0.16 0.32 -0.08 0.02 0.01 -0.00 34 1 -0.01 -0.07 0.08 -0.06 0.14 -0.04 -0.06 0.08 -0.05 35 1 -0.01 0.03 0.05 0.06 -0.08 0.01 -0.10 0.05 -0.03 36 6 0.03 -0.01 -0.01 0.03 -0.03 0.06 -0.03 -0.03 -0.01 37 6 0.09 0.02 0.02 -0.07 -0.04 0.02 0.00 -0.06 -0.01 38 6 0.01 -0.02 -0.02 -0.15 -0.06 0.03 0.09 -0.04 -0.01 39 6 -0.14 -0.10 -0.11 -0.11 -0.07 0.09 0.13 0.01 -0.02 40 6 -0.19 -0.12 -0.14 0.00 -0.06 0.14 0.08 0.03 -0.03 41 6 -0.10 -0.08 -0.09 0.07 -0.04 0.12 -0.00 0.01 -0.03 42 1 -0.15 -0.10 -0.12 0.15 -0.04 0.16 -0.03 0.03 -0.03 43 1 -0.30 -0.18 -0.20 0.04 -0.07 0.18 0.11 0.07 -0.04 44 1 -0.22 -0.14 -0.15 -0.17 -0.09 0.09 0.20 0.03 -0.02 45 1 0.05 0.01 0.00 -0.24 -0.06 -0.00 0.12 -0.06 -0.01 46 1 0.19 0.08 0.08 -0.11 -0.03 -0.02 -0.02 -0.10 0.00 47 6 0.02 0.02 -0.02 0.03 -0.01 -0.02 -0.04 -0.02 0.02 48 6 0.03 0.05 -0.02 0.08 0.02 -0.04 0.02 -0.12 -0.07 49 6 -0.01 0.14 0.02 0.05 0.10 -0.06 0.02 -0.12 -0.08 50 6 -0.07 0.20 0.07 -0.03 0.15 -0.04 -0.05 -0.00 0.02 51 6 -0.07 0.16 0.05 -0.07 0.11 -0.02 -0.11 0.10 0.11 52 6 -0.03 0.07 0.00 -0.04 0.03 -0.01 -0.10 0.08 0.11 53 1 -0.03 0.04 -0.01 -0.07 0.01 0.00 -0.14 0.13 0.17 54 1 -0.11 0.20 0.08 -0.13 0.15 -0.01 -0.17 0.18 0.18 55 1 -0.11 0.28 0.11 -0.06 0.21 -0.04 -0.06 0.01 0.02 56 1 -0.01 0.16 0.03 0.08 0.12 -0.07 0.07 -0.20 -0.15 57 1 0.07 0.01 -0.05 0.13 -0.01 -0.05 0.07 -0.19 -0.13 10 11 12 A A A Frequencies -- 91.4104 96.8835 128.6174 Red. masses -- 4.2184 5.1364 3.8736 Frc consts -- 0.0208 0.0284 0.0378 IR Inten -- 0.5108 0.0872 0.0719 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 0.00 -0.05 -0.06 -0.05 -0.02 -0.02 -0.04 0.05 2 8 -0.03 -0.02 -0.10 -0.05 -0.04 -0.00 0.00 0.05 0.08 3 6 -0.00 -0.01 -0.06 0.00 -0.02 0.07 -0.01 0.04 -0.05 4 6 0.05 0.03 -0.00 0.02 0.01 0.09 0.06 -0.02 -0.01 5 6 0.11 0.11 -0.01 0.05 0.14 0.12 0.17 0.07 -0.02 6 1 0.11 0.10 0.03 0.09 0.15 0.19 0.18 0.08 0.00 7 1 0.13 0.13 -0.08 0.02 0.20 0.06 0.19 0.11 -0.12 8 1 0.14 0.15 0.03 0.06 0.16 0.14 0.23 0.11 0.05 9 1 0.04 0.01 0.06 0.07 -0.06 0.15 0.09 -0.07 0.06 10 6 0.00 0.01 -0.07 0.02 0.04 0.04 0.00 0.02 -0.11 11 6 0.01 0.01 -0.08 0.02 0.04 0.03 0.01 0.01 -0.12 12 6 -0.01 0.01 0.00 0.03 0.04 -0.02 -0.01 0.01 -0.01 13 6 -0.04 0.01 0.10 0.04 0.03 -0.08 -0.05 0.01 0.12 14 6 -0.04 0.01 0.09 0.05 0.03 -0.06 -0.05 0.02 0.08 15 6 -0.02 0.01 -0.00 0.03 0.04 0.01 -0.02 0.02 -0.04 16 1 -0.02 0.02 0.00 0.03 0.04 0.02 -0.03 0.02 -0.05 17 1 -0.06 0.01 0.17 0.06 0.03 -0.11 -0.07 0.02 0.17 18 1 -0.05 0.01 0.18 0.05 0.03 -0.13 -0.07 0.01 0.23 19 35 0.02 -0.01 0.00 0.08 0.02 0.03 0.00 0.01 0.00 20 1 0.02 0.01 -0.13 0.01 0.04 0.06 0.03 0.01 -0.17 21 6 -0.03 -0.07 -0.02 0.01 -0.11 0.12 -0.10 0.15 -0.10 22 1 -0.07 -0.10 -0.06 -0.01 -0.15 0.08 -0.21 0.27 -0.10 23 1 -0.01 -0.06 0.02 0.02 -0.10 0.19 -0.03 0.16 -0.24 24 1 -0.04 -0.10 0.02 0.00 -0.14 0.13 -0.13 0.12 0.01 25 6 -0.02 0.00 -0.03 -0.06 -0.00 -0.05 -0.02 -0.05 0.05 26 6 -0.05 0.04 -0.00 -0.00 -0.07 -0.09 -0.00 -0.05 0.00 27 6 -0.08 -0.00 0.02 0.07 -0.09 -0.11 0.02 -0.00 -0.02 28 6 -0.07 -0.08 0.01 0.09 -0.03 -0.08 0.03 0.05 0.00 29 6 -0.04 -0.11 -0.02 0.03 0.06 -0.04 0.03 0.04 0.05 30 6 -0.02 -0.06 -0.05 -0.04 0.06 -0.03 0.00 -0.01 0.07 31 1 -0.01 -0.08 -0.07 -0.08 0.11 0.00 0.00 -0.02 0.10 32 1 -0.04 -0.17 -0.04 0.04 0.11 -0.02 0.04 0.07 0.07 33 1 -0.08 -0.11 0.03 0.15 -0.04 -0.09 0.05 0.08 -0.02 34 1 -0.10 0.03 0.05 0.12 -0.16 -0.14 0.03 -0.00 -0.06 35 1 -0.06 0.10 0.01 -0.02 -0.13 -0.12 -0.02 -0.09 -0.02 36 6 -0.01 0.01 -0.03 -0.08 -0.05 -0.02 -0.03 -0.05 0.04 37 6 -0.06 0.02 -0.05 -0.09 -0.03 -0.02 0.02 -0.09 0.04 38 6 -0.06 0.04 0.00 -0.03 0.01 0.04 0.08 -0.09 0.00 39 6 0.01 0.05 0.07 0.04 0.03 0.10 0.08 -0.06 -0.04 40 6 0.06 0.03 0.08 0.04 0.01 0.09 0.01 -0.02 -0.05 41 6 0.04 0.01 0.03 -0.02 -0.03 0.02 -0.03 -0.02 -0.01 42 1 0.09 -0.00 0.04 -0.02 -0.05 0.02 -0.07 0.01 -0.01 43 1 0.11 0.04 0.13 0.09 0.02 0.13 0.01 0.01 -0.09 44 1 0.02 0.07 0.11 0.09 0.07 0.15 0.12 -0.05 -0.07 45 1 -0.10 0.05 -0.01 -0.04 0.03 0.04 0.12 -0.12 0.01 46 1 -0.11 0.02 -0.09 -0.14 -0.04 -0.06 0.02 -0.12 0.08 47 6 0.04 -0.02 -0.03 -0.06 -0.07 -0.06 -0.01 -0.06 0.01 48 6 0.06 -0.12 -0.09 -0.06 -0.02 -0.04 0.02 -0.02 -0.00 49 6 0.04 -0.10 -0.02 -0.09 0.04 -0.02 -0.00 0.04 -0.02 50 6 -0.00 0.04 0.11 -0.12 0.05 -0.03 -0.06 0.06 -0.03 51 6 -0.02 0.13 0.16 -0.11 -0.01 -0.06 -0.08 0.00 -0.04 52 6 0.01 0.08 0.08 -0.08 -0.06 -0.07 -0.06 -0.06 -0.01 53 1 0.00 0.13 0.11 -0.09 -0.09 -0.08 -0.08 -0.09 -0.01 54 1 -0.05 0.23 0.26 -0.13 -0.00 -0.06 -0.13 0.01 -0.05 55 1 -0.03 0.08 0.17 -0.14 0.10 -0.01 -0.08 0.11 -0.04 56 1 0.06 -0.18 -0.07 -0.09 0.09 -0.00 0.02 0.08 -0.02 57 1 0.09 -0.20 -0.18 -0.04 -0.02 -0.03 0.06 -0.03 0.01 13 14 15 A A A Frequencies -- 135.6158 173.6005 191.6824 Red. masses -- 6.4793 4.8956 4.6117 Frc consts -- 0.0702 0.0869 0.0998 IR Inten -- 0.2456 0.3835 1.1063 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 0.04 -0.00 -0.00 -0.00 0.02 0.00 -0.01 2 8 -0.17 -0.10 -0.16 -0.03 -0.01 -0.03 0.03 -0.00 -0.06 3 6 -0.07 -0.04 -0.07 -0.01 -0.00 -0.02 0.03 0.01 -0.04 4 6 -0.04 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.04 -0.04 5 6 -0.05 -0.16 -0.07 0.09 -0.02 -0.04 0.01 0.14 -0.02 6 1 -0.11 -0.19 -0.15 0.19 0.04 -0.11 -0.01 0.12 0.05 7 1 0.01 -0.24 -0.02 0.03 0.03 -0.02 0.03 0.16 -0.10 8 1 -0.05 -0.17 -0.07 0.12 -0.15 -0.02 0.03 0.22 0.01 9 1 -0.10 0.04 -0.05 0.01 -0.01 0.02 -0.00 0.02 -0.01 10 6 -0.06 0.09 -0.09 -0.03 0.02 0.03 0.03 -0.02 -0.01 11 6 -0.06 0.11 -0.11 -0.08 0.04 0.32 0.03 -0.02 0.02 12 6 -0.06 0.10 -0.06 -0.08 0.03 0.30 0.03 -0.02 0.03 13 6 -0.08 0.10 -0.01 -0.06 0.03 0.20 0.03 -0.02 0.02 14 6 -0.07 0.10 -0.01 -0.01 0.01 -0.07 0.03 -0.02 -0.00 15 6 -0.06 0.10 -0.04 0.02 0.00 -0.22 0.03 -0.02 -0.02 16 1 -0.06 0.10 -0.03 0.08 -0.02 -0.51 0.04 -0.02 -0.04 17 1 -0.08 0.10 0.03 0.02 -0.00 -0.23 0.03 -0.02 -0.01 18 1 -0.09 0.11 0.03 -0.06 0.03 0.22 0.03 -0.02 0.03 19 35 0.13 0.01 0.03 0.02 -0.01 -0.06 -0.01 0.00 -0.01 20 1 -0.06 0.10 -0.14 -0.10 0.05 0.43 0.03 -0.02 0.02 21 6 -0.05 -0.20 0.02 -0.01 -0.02 -0.01 0.08 -0.01 -0.04 22 1 -0.06 -0.31 -0.04 0.01 -0.04 -0.01 0.13 -0.02 -0.02 23 1 -0.05 -0.19 0.15 -0.03 -0.03 0.01 0.08 -0.01 -0.02 24 1 -0.05 -0.24 0.02 -0.00 -0.01 -0.01 0.09 -0.01 -0.10 25 6 0.04 -0.02 0.05 -0.00 -0.00 0.00 0.11 0.07 -0.03 26 6 0.03 -0.00 0.06 0.01 -0.01 -0.00 0.09 0.08 0.06 27 6 -0.01 0.03 0.06 0.01 -0.01 -0.00 0.01 0.03 0.10 28 6 -0.03 0.05 0.05 0.01 0.00 -0.00 -0.04 -0.03 0.05 29 6 -0.01 0.01 0.04 -0.00 0.02 -0.00 -0.02 -0.03 -0.05 30 6 0.03 -0.02 0.05 -0.00 0.01 0.00 0.06 0.03 -0.09 31 1 0.04 -0.03 0.04 -0.01 0.02 0.00 0.08 0.03 -0.16 32 1 -0.02 0.02 0.03 -0.01 0.04 -0.00 -0.06 -0.09 -0.10 33 1 -0.06 0.08 0.05 0.01 0.01 -0.00 -0.09 -0.08 0.08 34 1 -0.02 0.05 0.07 0.02 -0.02 -0.01 -0.01 0.04 0.18 35 1 0.04 0.00 0.08 0.00 -0.01 -0.00 0.14 0.12 0.11 36 6 0.03 0.01 0.04 -0.00 0.00 0.00 -0.03 -0.07 -0.07 37 6 0.06 -0.02 0.04 0.00 0.00 0.00 -0.04 -0.05 -0.06 38 6 0.04 -0.05 -0.02 0.00 -0.00 -0.00 -0.00 -0.01 0.00 39 6 -0.00 -0.04 -0.07 0.00 0.00 -0.01 0.04 -0.01 0.06 40 6 -0.01 -0.01 -0.06 -0.00 0.01 -0.01 0.01 -0.06 0.03 41 6 0.01 0.02 0.00 -0.00 0.01 -0.00 -0.03 -0.10 -0.04 42 1 -0.00 0.05 0.01 -0.00 0.01 -0.00 -0.05 -0.14 -0.06 43 1 -0.04 0.00 -0.10 -0.00 0.01 -0.01 0.03 -0.07 0.06 44 1 -0.03 -0.07 -0.12 0.00 0.00 -0.01 0.09 0.03 0.12 45 1 0.06 -0.08 -0.02 0.00 -0.00 -0.00 -0.00 0.03 0.02 46 1 0.07 -0.03 0.07 0.00 0.00 0.00 -0.07 -0.05 -0.09 47 6 -0.03 0.03 0.09 0.01 -0.01 -0.01 -0.10 0.05 0.19 48 6 -0.01 0.04 0.07 0.01 -0.00 -0.01 -0.05 0.06 0.15 49 6 0.02 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.02 50 6 0.01 -0.04 -0.06 0.00 0.01 0.00 -0.04 -0.06 -0.13 51 6 -0.02 -0.03 -0.02 0.00 0.00 -0.00 -0.14 -0.02 -0.03 52 6 -0.05 0.01 0.05 0.01 -0.01 -0.01 -0.17 0.03 0.13 53 1 -0.08 0.01 0.07 0.01 -0.01 -0.01 -0.25 0.02 0.19 54 1 -0.03 -0.05 -0.06 0.00 0.00 -0.00 -0.17 -0.06 -0.09 55 1 0.04 -0.07 -0.12 -0.01 0.02 0.01 0.01 -0.13 -0.27 56 1 0.05 0.01 -0.02 -0.00 0.01 0.00 0.08 0.02 -0.08 57 1 0.00 0.06 0.10 0.01 -0.01 -0.01 -0.02 0.08 0.19 16 17 18 A A A Frequencies -- 209.4619 212.2070 219.1408 Red. masses -- 3.6990 4.0808 4.8728 Frc consts -- 0.0956 0.1083 0.1379 IR Inten -- 0.7330 0.4751 0.6460 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.01 -0.02 0.01 -0.01 0.01 -0.03 0.00 0.02 2 8 -0.03 -0.02 -0.06 -0.08 -0.01 -0.08 -0.02 -0.03 -0.05 3 6 -0.00 0.01 -0.03 -0.00 0.03 -0.01 0.05 -0.02 -0.03 4 6 -0.01 0.01 -0.04 0.03 0.01 -0.01 0.05 -0.02 -0.02 5 6 0.04 0.19 -0.01 0.10 -0.00 -0.04 0.15 -0.09 -0.09 6 1 -0.00 0.16 0.12 -0.02 -0.06 -0.03 0.15 -0.08 -0.19 7 1 0.09 0.24 -0.17 0.21 -0.06 -0.13 0.19 -0.11 -0.12 8 1 0.08 0.35 0.06 0.14 0.13 0.04 0.22 -0.13 -0.03 9 1 0.01 -0.04 0.02 0.02 0.02 0.00 0.03 -0.00 -0.02 10 6 -0.03 0.03 0.05 -0.05 0.08 0.08 0.08 -0.05 -0.04 11 6 -0.03 0.03 0.06 -0.05 0.06 0.07 0.10 -0.07 -0.06 12 6 -0.02 0.00 0.01 -0.04 0.00 -0.02 0.09 -0.06 -0.01 13 6 -0.02 -0.00 -0.06 -0.05 -0.02 -0.12 0.10 -0.04 0.06 14 6 -0.03 0.00 -0.02 -0.09 0.00 -0.02 0.10 -0.04 0.03 15 6 -0.04 0.02 0.05 -0.10 0.06 0.11 0.10 -0.05 -0.02 16 1 -0.06 0.03 0.07 -0.15 0.09 0.16 0.13 -0.06 -0.03 17 1 -0.03 -0.00 -0.05 -0.11 -0.01 -0.05 0.09 -0.04 0.06 18 1 -0.00 -0.02 -0.13 -0.02 -0.04 -0.24 0.09 -0.03 0.12 19 35 -0.01 -0.01 -0.00 -0.03 -0.04 0.00 -0.02 -0.00 -0.00 20 1 -0.02 0.03 0.08 -0.03 0.08 0.10 0.11 -0.07 -0.08 21 6 0.15 0.01 -0.07 0.21 0.01 -0.04 0.14 -0.10 -0.01 22 1 0.19 0.08 0.00 0.26 0.08 0.03 0.21 -0.17 0.00 23 1 0.23 0.03 -0.07 0.32 0.05 -0.02 0.13 -0.10 0.10 24 1 0.18 -0.07 -0.16 0.24 -0.10 -0.17 0.16 -0.13 -0.10 25 6 -0.05 -0.09 0.02 0.05 0.03 0.02 -0.09 0.01 0.07 26 6 -0.04 -0.09 -0.03 0.04 0.03 0.05 -0.08 -0.00 0.03 27 6 -0.02 -0.03 -0.07 0.02 0.02 0.07 -0.00 0.00 0.01 28 6 -0.00 0.03 -0.04 0.01 0.01 0.06 0.05 0.02 0.06 29 6 0.00 0.00 0.02 0.01 0.02 0.02 0.02 0.05 0.11 30 6 -0.02 -0.07 0.05 0.03 0.03 0.01 -0.05 0.04 0.12 31 1 -0.02 -0.07 0.09 0.04 0.02 -0.00 -0.07 0.05 0.18 32 1 0.02 0.04 0.04 -0.01 0.01 0.01 0.06 0.07 0.14 33 1 0.00 0.09 -0.07 -0.01 0.00 0.06 0.11 0.02 0.05 34 1 -0.02 -0.02 -0.12 0.03 0.01 0.09 0.02 -0.01 -0.04 35 1 -0.07 -0.12 -0.06 0.07 0.05 0.08 -0.11 -0.02 0.00 36 6 0.11 0.03 0.08 -0.08 -0.02 -0.01 -0.03 0.09 0.01 37 6 0.12 0.02 0.08 -0.07 -0.03 -0.01 -0.03 0.10 0.00 38 6 0.03 -0.04 0.02 0.01 -0.01 -0.01 -0.03 0.09 -0.03 39 6 -0.06 -0.09 -0.05 0.05 0.04 -0.00 -0.04 0.11 -0.06 40 6 0.02 -0.03 0.01 -0.01 0.03 -0.03 -0.03 0.13 -0.05 41 6 0.11 0.03 0.08 -0.08 0.00 -0.03 -0.03 0.13 -0.02 42 1 0.15 0.06 0.10 -0.12 0.01 -0.04 -0.03 0.16 -0.01 43 1 -0.02 -0.03 -0.02 0.00 0.06 -0.04 -0.04 0.13 -0.06 44 1 -0.18 -0.15 -0.12 0.13 0.07 0.02 -0.05 0.10 -0.09 45 1 0.01 -0.06 -0.00 0.04 -0.02 0.00 -0.02 0.07 -0.03 46 1 0.16 0.03 0.12 -0.10 -0.06 -0.02 -0.02 0.10 0.01 47 6 -0.05 0.07 0.00 0.07 -0.10 -0.02 -0.06 -0.01 0.00 48 6 -0.06 0.04 0.01 0.09 -0.07 -0.03 -0.07 -0.02 0.00 49 6 -0.03 -0.04 -0.01 0.05 0.04 0.01 -0.07 -0.03 -0.01 50 6 0.02 -0.07 -0.01 -0.01 0.09 0.04 -0.07 -0.05 -0.03 51 6 0.01 0.02 0.03 0.01 -0.02 -0.02 -0.08 -0.02 -0.01 52 6 -0.02 0.08 0.03 0.05 -0.11 -0.05 -0.08 -0.00 0.01 53 1 -0.01 0.12 0.04 0.05 -0.16 -0.07 -0.09 0.01 0.02 54 1 0.03 0.02 0.04 -0.03 -0.01 -0.03 -0.07 -0.02 -0.01 55 1 0.05 -0.14 -0.05 -0.06 0.19 0.09 -0.06 -0.06 -0.04 56 1 -0.04 -0.08 -0.02 0.05 0.09 0.03 -0.06 -0.03 -0.02 57 1 -0.09 0.06 0.01 0.13 -0.09 -0.03 -0.08 -0.01 0.00 19 20 21 A A A Frequencies -- 224.4360 237.8513 246.5223 Red. masses -- 4.8476 4.6612 1.0881 Frc consts -- 0.1439 0.1554 0.0390 IR Inten -- 0.4535 0.4567 0.1995 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.02 -0.03 0.02 0.01 -0.02 0.00 -0.00 0.00 2 8 0.03 0.01 -0.07 0.03 0.03 0.00 0.01 0.01 0.01 3 6 0.01 0.02 -0.06 -0.00 0.01 0.00 -0.00 0.00 -0.00 4 6 -0.03 0.07 -0.06 -0.02 0.02 -0.01 -0.01 0.01 -0.00 5 6 -0.12 0.06 -0.04 -0.06 0.08 0.02 -0.02 -0.01 -0.01 6 1 -0.19 0.01 0.01 -0.08 0.06 0.08 -0.50 -0.27 0.09 7 1 -0.08 0.01 -0.03 -0.06 0.08 0.01 0.40 -0.27 -0.26 8 1 -0.16 0.14 -0.07 -0.08 0.13 0.01 0.05 0.53 0.15 9 1 -0.06 0.10 -0.08 -0.00 0.00 -0.01 -0.03 0.03 -0.01 10 6 0.01 -0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 -0.00 11 6 0.01 -0.00 -0.03 0.01 -0.01 0.01 0.00 -0.01 0.02 12 6 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.02 13 6 -0.01 -0.00 0.03 0.01 -0.00 0.01 0.01 -0.00 0.01 14 6 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.01 15 6 0.01 -0.00 -0.05 0.01 -0.01 -0.01 0.01 -0.01 -0.01 16 1 0.01 -0.00 -0.08 0.01 -0.01 -0.02 0.01 -0.01 -0.01 17 1 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 18 1 -0.01 -0.00 0.07 0.01 -0.01 0.01 0.01 -0.01 0.01 19 35 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 20 1 0.01 -0.00 -0.03 0.01 -0.01 0.01 0.00 -0.01 0.03 21 6 0.03 -0.03 -0.04 -0.05 -0.01 0.02 -0.03 -0.00 0.01 22 1 0.17 -0.16 -0.02 0.02 -0.12 0.01 0.05 -0.09 0.01 23 1 -0.11 -0.07 0.06 -0.19 -0.05 0.08 -0.15 -0.04 0.05 24 1 0.06 0.10 -0.14 -0.04 0.12 0.00 -0.02 0.11 -0.03 25 6 -0.09 0.10 0.07 0.18 -0.04 0.02 -0.01 -0.01 0.00 26 6 -0.09 0.11 0.07 0.18 -0.05 0.11 -0.01 -0.02 -0.01 27 6 0.01 0.03 0.08 0.04 0.03 0.13 -0.01 -0.00 -0.02 28 6 0.10 -0.02 0.14 -0.07 0.12 0.06 -0.00 0.00 -0.01 29 6 0.03 0.08 0.14 0.03 -0.01 0.00 0.00 -0.01 0.00 30 6 -0.06 0.15 0.13 0.17 -0.09 -0.00 -0.01 -0.01 0.01 31 1 -0.10 0.19 0.17 0.21 -0.16 -0.04 -0.01 -0.01 0.01 32 1 0.06 0.08 0.16 -0.03 -0.03 -0.05 0.01 -0.01 0.01 33 1 0.19 -0.12 0.15 -0.20 0.24 0.04 0.00 0.01 -0.02 34 1 0.05 -0.01 0.04 0.02 0.06 0.18 -0.01 0.01 -0.03 35 1 -0.12 0.14 0.05 0.26 -0.08 0.18 -0.02 -0.02 -0.02 36 6 0.05 -0.09 -0.03 0.02 0.04 0.03 -0.01 0.00 -0.00 37 6 0.02 -0.09 -0.04 0.03 0.04 0.03 -0.01 0.00 -0.00 38 6 0.02 -0.08 0.02 0.01 0.02 -0.01 -0.00 0.01 -0.00 39 6 0.05 -0.10 0.08 -0.03 0.01 -0.04 0.00 0.01 -0.00 40 6 0.04 -0.13 0.06 -0.00 0.04 -0.02 -0.00 0.01 -0.00 41 6 0.04 -0.14 0.00 0.02 0.06 0.02 -0.01 0.00 -0.01 42 1 0.05 -0.19 -0.01 0.03 0.08 0.03 -0.01 0.00 -0.01 43 1 0.05 -0.15 0.08 -0.01 0.05 -0.04 -0.00 0.01 -0.00 44 1 0.07 -0.08 0.13 -0.06 -0.01 -0.08 0.01 0.01 0.00 45 1 -0.01 -0.04 0.02 0.01 -0.00 -0.01 0.00 0.00 -0.00 46 1 0.01 -0.08 -0.06 0.05 0.04 0.05 -0.01 0.00 -0.00 47 6 -0.00 0.01 -0.12 -0.05 -0.05 -0.13 0.01 -0.01 0.01 48 6 -0.06 -0.01 -0.10 -0.11 -0.10 -0.12 0.01 -0.00 0.01 49 6 -0.08 -0.02 -0.01 -0.14 -0.10 -0.03 0.01 0.00 0.00 50 6 -0.03 -0.01 0.04 -0.14 -0.03 0.06 0.00 0.01 -0.00 51 6 0.04 0.00 -0.02 -0.07 -0.03 -0.00 -0.00 -0.00 -0.00 52 6 0.04 0.02 -0.09 -0.03 -0.05 -0.12 0.00 -0.01 0.01 53 1 0.08 0.05 -0.11 -0.00 -0.05 -0.14 -0.01 -0.02 0.01 54 1 0.09 0.01 0.02 -0.03 0.00 0.05 -0.01 -0.00 -0.01 55 1 -0.04 -0.00 0.11 -0.18 0.02 0.16 0.00 0.01 -0.00 56 1 -0.13 -0.03 0.03 -0.18 -0.11 -0.01 0.02 0.01 0.00 57 1 -0.11 -0.02 -0.13 -0.15 -0.12 -0.17 0.02 -0.01 0.01 22 23 24 A A A Frequencies -- 250.5113 259.5893 264.2097 Red. masses -- 1.4206 2.6991 3.8600 Frc consts -- 0.0525 0.1072 0.1588 IR Inten -- 0.1220 1.0674 0.1637 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.02 0.00 0.02 2 8 -0.02 -0.04 0.01 0.02 0.02 0.06 0.01 0.01 0.01 3 6 -0.01 -0.04 0.01 -0.01 0.01 0.03 0.01 0.02 0.00 4 6 0.00 -0.04 0.03 0.02 -0.02 0.03 0.02 0.01 0.01 5 6 0.03 -0.05 0.02 0.21 -0.11 -0.07 0.03 -0.06 -0.01 6 1 -0.11 -0.13 0.04 0.20 -0.10 -0.23 -0.00 -0.07 -0.06 7 1 0.16 -0.12 -0.07 0.29 -0.15 -0.14 0.05 -0.09 0.00 8 1 0.06 0.11 0.08 0.33 -0.17 0.06 0.03 -0.06 -0.01 9 1 -0.01 -0.04 0.04 0.01 -0.03 0.04 -0.00 0.03 -0.01 10 6 -0.01 -0.02 0.01 -0.02 0.01 0.05 -0.00 0.02 0.00 11 6 -0.02 -0.01 0.02 -0.03 0.02 0.03 0.00 0.01 -0.01 12 6 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.00 0.00 -0.01 13 6 -0.00 0.02 -0.01 -0.01 0.01 -0.06 -0.01 -0.00 -0.00 14 6 0.01 0.01 0.00 -0.03 0.01 0.02 -0.02 0.00 0.00 15 6 0.01 -0.01 0.02 -0.04 0.02 0.08 -0.02 0.01 0.00 16 1 0.02 -0.02 0.03 -0.04 0.02 0.12 -0.03 0.02 0.01 17 1 0.03 0.02 -0.00 -0.03 0.01 0.03 -0.03 -0.00 0.01 18 1 0.00 0.03 -0.03 -0.00 0.01 -0.12 -0.01 -0.01 -0.00 19 35 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 -0.04 -0.01 0.02 -0.03 0.02 0.04 0.01 0.02 -0.00 21 6 -0.01 0.04 -0.03 -0.04 0.02 0.04 -0.00 0.03 -0.00 22 1 -0.39 0.42 -0.08 0.18 -0.19 0.07 0.18 -0.11 0.04 23 1 0.45 0.16 -0.28 -0.35 -0.06 0.15 -0.23 -0.03 0.07 24 1 -0.08 -0.36 0.21 -0.01 0.30 -0.08 0.03 0.24 -0.11 25 6 0.01 0.03 -0.00 0.02 0.01 -0.01 0.01 0.11 -0.07 26 6 0.01 0.04 0.01 0.02 0.00 -0.00 -0.02 0.16 -0.06 27 6 0.00 0.01 0.03 0.00 0.00 0.01 0.00 0.02 -0.01 28 6 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.03 -0.13 -0.02 29 6 0.00 0.01 0.00 -0.00 -0.01 -0.02 -0.03 0.01 -0.09 30 6 0.00 0.03 -0.01 0.01 -0.00 -0.02 -0.04 0.13 -0.12 31 1 -0.00 0.04 -0.02 0.01 -0.00 -0.03 -0.06 0.17 -0.19 32 1 -0.01 -0.00 -0.01 -0.01 -0.01 -0.03 -0.05 -0.02 -0.11 33 1 0.01 -0.05 0.03 -0.03 0.01 -0.00 0.09 -0.29 0.03 34 1 0.00 0.01 0.04 -0.00 0.00 0.02 0.01 0.00 0.04 35 1 0.01 0.06 0.02 0.03 0.01 0.01 -0.04 0.25 -0.06 36 6 0.04 0.00 -0.03 0.02 -0.03 -0.04 0.07 0.03 0.08 37 6 0.02 0.03 -0.03 0.01 -0.02 -0.04 0.12 0.03 0.10 38 6 -0.01 0.03 -0.01 -0.00 -0.01 -0.00 0.03 -0.02 0.03 39 6 -0.02 0.00 0.01 0.02 -0.02 0.04 -0.08 -0.07 -0.05 40 6 0.01 -0.02 0.01 0.01 -0.05 0.02 0.03 0.01 0.02 41 6 0.04 -0.01 -0.01 0.01 -0.06 -0.02 0.12 0.07 0.10 42 1 0.06 -0.03 -0.01 0.02 -0.10 -0.03 0.18 0.12 0.14 43 1 0.01 -0.04 0.03 0.01 -0.07 0.04 0.02 0.02 0.01 44 1 -0.05 -0.00 0.02 0.03 -0.01 0.07 -0.22 -0.14 -0.14 45 1 -0.03 0.05 -0.01 -0.02 0.02 0.00 0.02 -0.05 0.02 46 1 0.03 0.05 -0.04 0.00 -0.01 -0.05 0.17 0.05 0.14 47 6 -0.02 0.01 -0.03 -0.04 0.08 -0.05 -0.01 -0.10 0.03 48 6 -0.04 -0.00 -0.02 -0.09 0.06 -0.03 0.02 -0.10 0.01 49 6 -0.04 -0.02 -0.00 -0.06 -0.02 -0.02 -0.02 -0.03 0.00 50 6 -0.02 -0.02 0.00 -0.00 -0.05 -0.01 -0.09 0.01 0.01 51 6 -0.01 -0.00 -0.00 0.02 0.03 0.01 -0.09 -0.05 -0.01 52 6 -0.01 0.01 -0.02 -0.01 0.10 -0.02 -0.06 -0.11 -0.00 53 1 -0.00 0.02 -0.02 0.02 0.14 -0.02 -0.09 -0.15 0.01 54 1 0.01 0.00 0.01 0.06 0.03 0.03 -0.12 -0.04 -0.01 55 1 -0.02 -0.03 0.01 0.03 -0.13 -0.02 -0.12 0.08 0.03 56 1 -0.05 -0.03 -0.00 -0.09 -0.06 -0.02 0.01 0.00 -0.00 57 1 -0.05 0.00 -0.03 -0.14 0.07 -0.04 0.05 -0.11 0.01 25 26 27 A A A Frequencies -- 276.6784 297.0341 299.4020 Red. masses -- 3.8678 3.6866 5.0931 Frc consts -- 0.1744 0.1916 0.2690 IR Inten -- 0.1650 0.4226 2.1343 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.04 0.00 -0.01 -0.03 0.01 -0.01 -0.03 -0.01 2 8 -0.03 0.01 -0.03 0.01 -0.06 0.07 -0.03 -0.08 -0.05 3 6 0.00 0.02 0.00 -0.01 -0.10 0.02 -0.07 -0.11 -0.08 4 6 -0.00 0.02 0.00 -0.03 -0.10 0.01 -0.07 -0.08 -0.07 5 6 0.01 -0.02 -0.02 -0.02 0.04 0.05 0.03 0.08 -0.07 6 1 -0.09 -0.08 -0.04 -0.02 0.03 0.17 0.20 0.17 -0.01 7 1 0.10 -0.10 -0.06 -0.01 0.10 -0.05 -0.09 0.24 -0.14 8 1 0.03 0.06 0.02 -0.01 0.15 0.08 0.07 0.00 -0.04 9 1 -0.00 0.03 -0.02 -0.02 -0.12 0.04 -0.08 -0.10 0.00 10 6 0.03 0.01 -0.02 -0.00 -0.07 -0.01 -0.04 -0.17 0.05 11 6 0.06 -0.02 -0.02 -0.11 -0.00 -0.07 -0.04 -0.14 0.13 12 6 0.06 -0.03 0.01 -0.13 0.10 -0.04 -0.01 -0.04 0.03 13 6 0.04 -0.04 0.04 -0.02 0.18 0.02 0.02 -0.07 -0.09 14 6 0.02 -0.02 -0.00 0.12 0.12 -0.00 0.00 -0.08 0.05 15 6 0.03 -0.00 -0.03 0.12 -0.01 -0.03 -0.03 -0.15 0.14 16 1 0.02 -0.00 -0.05 0.21 -0.06 -0.02 0.01 -0.17 0.20 17 1 0.00 -0.04 -0.00 0.22 0.17 0.01 0.04 -0.06 0.06 18 1 0.04 -0.05 0.07 -0.04 0.32 0.07 0.04 -0.09 -0.24 19 35 -0.01 0.00 -0.00 0.00 -0.07 0.01 0.06 0.10 0.00 20 1 0.08 -0.00 -0.02 -0.19 -0.05 -0.11 -0.10 -0.16 0.17 21 6 0.04 -0.05 0.04 0.07 0.04 -0.08 -0.12 0.01 -0.15 22 1 -0.15 0.06 -0.03 0.34 -0.01 0.07 -0.02 -0.00 -0.09 23 1 0.30 0.02 0.03 -0.16 -0.03 -0.10 -0.31 -0.05 -0.24 24 1 0.01 -0.32 0.14 0.13 0.30 -0.31 -0.11 0.23 -0.19 25 6 0.05 0.03 -0.04 0.03 0.02 -0.01 0.01 0.01 0.00 26 6 0.03 0.05 -0.03 0.01 0.04 0.00 -0.01 0.05 0.01 27 6 0.00 0.01 -0.01 0.00 0.02 0.02 0.00 0.01 0.03 28 6 -0.01 -0.05 -0.03 0.01 -0.03 0.01 0.02 -0.03 0.04 29 6 -0.02 -0.02 -0.07 -0.00 0.00 -0.01 -0.00 0.02 0.01 30 6 0.01 0.02 -0.09 0.01 0.03 -0.02 -0.01 0.05 0.00 31 1 0.01 0.03 -0.13 0.00 0.04 -0.04 -0.01 0.06 -0.00 32 1 -0.04 -0.04 -0.09 -0.01 -0.01 -0.02 -0.01 0.02 0.00 33 1 -0.02 -0.09 -0.01 0.02 -0.07 0.03 0.05 -0.08 0.05 34 1 -0.01 0.02 0.04 -0.00 0.02 0.03 0.00 0.01 0.03 35 1 0.04 0.09 -0.02 0.01 0.06 0.01 -0.02 0.08 0.02 36 6 -0.11 -0.01 0.17 -0.04 0.01 0.03 -0.04 0.01 0.05 37 6 -0.07 -0.13 0.16 -0.04 -0.00 0.03 -0.04 -0.01 0.04 38 6 0.04 -0.15 0.06 -0.01 0.00 0.01 -0.01 -0.01 0.01 39 6 0.08 -0.06 -0.01 0.01 0.03 -0.01 0.01 0.03 -0.02 40 6 -0.04 0.04 -0.01 -0.02 0.05 -0.01 -0.02 0.05 -0.02 41 6 -0.13 0.05 0.10 -0.05 0.04 0.00 -0.05 0.05 0.02 42 1 -0.19 0.12 0.10 -0.07 0.06 0.00 -0.08 0.08 0.02 43 1 -0.04 0.13 -0.10 -0.02 0.06 -0.03 -0.02 0.07 -0.04 44 1 0.17 -0.05 -0.07 0.04 0.04 -0.02 0.04 0.03 -0.04 45 1 0.10 -0.24 0.06 0.00 -0.02 0.00 0.02 -0.05 0.01 46 1 -0.09 -0.22 0.23 -0.05 -0.02 0.03 -0.05 -0.03 0.06 47 6 -0.01 0.08 -0.07 -0.00 0.03 -0.03 0.01 -0.00 -0.00 48 6 -0.06 0.06 -0.05 -0.01 0.03 -0.02 0.03 0.00 -0.01 49 6 -0.04 -0.01 -0.02 -0.00 0.00 -0.00 0.02 0.01 0.00 50 6 0.03 -0.02 0.01 0.02 -0.01 0.01 0.03 0.02 0.01 51 6 0.06 0.05 0.01 0.03 0.02 0.01 0.03 0.00 0.00 52 6 0.04 0.09 -0.04 0.02 0.03 -0.02 0.03 -0.01 -0.00 53 1 0.08 0.13 -0.05 0.04 0.05 -0.03 0.04 -0.01 -0.01 54 1 0.10 0.05 0.04 0.05 0.02 0.02 0.02 0.00 -0.00 55 1 0.05 -0.08 0.03 0.03 -0.03 0.01 0.02 0.03 0.02 56 1 -0.07 -0.06 -0.01 -0.02 -0.02 0.00 0.02 0.01 0.01 57 1 -0.11 0.07 -0.06 -0.03 0.03 -0.02 0.03 0.00 -0.00 28 29 30 A A A Frequencies -- 315.6738 358.7444 392.1257 Red. masses -- 3.9114 4.1088 4.6605 Frc consts -- 0.2296 0.3116 0.4222 IR Inten -- 2.6124 2.0266 20.7226 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.03 0.03 0.03 0.02 0.01 -0.09 0.16 0.02 2 8 -0.06 -0.07 0.07 0.20 0.10 0.17 -0.13 -0.00 -0.07 3 6 -0.01 -0.04 0.06 0.00 0.00 0.02 -0.10 0.01 0.06 4 6 0.01 -0.09 0.10 -0.07 0.02 -0.08 -0.13 0.14 0.07 5 6 -0.00 -0.04 0.15 0.02 0.05 -0.14 0.04 -0.00 -0.05 6 1 -0.03 -0.06 0.22 0.07 0.08 -0.20 0.05 0.03 -0.27 7 1 0.01 -0.03 0.11 0.03 0.08 -0.22 0.10 -0.04 -0.07 8 1 -0.02 0.04 0.14 0.11 0.00 -0.05 0.16 -0.12 0.07 9 1 0.04 -0.12 0.10 -0.07 0.03 -0.08 -0.20 0.19 0.09 10 6 -0.02 -0.00 -0.03 -0.04 -0.09 0.01 -0.03 -0.10 0.06 11 6 0.03 -0.03 -0.11 -0.11 -0.04 -0.06 -0.01 -0.10 -0.07 12 6 0.02 -0.05 -0.02 -0.12 0.03 -0.04 -0.01 -0.02 -0.03 13 6 -0.09 -0.11 0.09 -0.14 0.03 -0.00 0.04 0.03 0.06 14 6 -0.13 -0.10 -0.06 -0.06 -0.02 -0.03 0.09 -0.00 -0.03 15 6 -0.10 -0.05 -0.13 -0.05 -0.10 -0.03 0.07 -0.08 -0.01 16 1 -0.16 -0.02 -0.20 -0.03 -0.11 -0.05 0.16 -0.13 -0.02 17 1 -0.16 -0.12 -0.07 0.00 0.02 -0.02 0.15 0.02 -0.07 18 1 -0.12 -0.19 0.24 -0.15 0.05 0.05 0.02 0.09 0.14 19 35 0.02 0.07 -0.00 0.03 0.03 0.00 0.01 0.01 0.00 20 1 0.05 -0.02 -0.16 -0.18 -0.10 -0.09 -0.04 -0.13 -0.14 21 6 0.18 0.05 -0.02 0.10 -0.14 0.09 0.05 0.08 0.01 22 1 0.43 0.05 0.15 -0.04 -0.13 0.01 0.15 0.18 0.13 23 1 0.06 0.01 -0.03 0.40 -0.04 0.25 0.09 0.08 -0.05 24 1 0.24 0.17 -0.29 0.09 -0.51 0.11 0.09 0.07 -0.14 25 6 0.03 0.01 -0.01 -0.00 -0.00 0.00 -0.04 0.07 -0.01 26 6 0.02 0.02 -0.00 -0.01 -0.00 -0.01 0.03 -0.04 -0.01 27 6 0.00 0.01 0.01 -0.00 0.00 -0.01 0.03 -0.05 -0.01 28 6 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.05 0.06 -0.05 29 6 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.04 -0.01 30 6 0.01 0.01 -0.02 -0.01 0.00 -0.00 0.02 -0.07 -0.00 31 1 0.02 0.01 -0.04 -0.01 0.01 -0.00 0.06 -0.13 -0.00 32 1 -0.01 -0.02 -0.03 0.01 0.00 0.00 0.03 -0.07 -0.00 33 1 -0.02 -0.02 0.01 0.01 -0.02 -0.01 -0.11 0.16 -0.07 34 1 -0.01 0.01 0.03 -0.00 0.01 -0.02 0.06 -0.11 0.01 35 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.05 -0.09 -0.01 36 6 0.01 -0.00 -0.03 -0.00 0.01 0.01 0.01 0.00 -0.03 37 6 -0.00 0.02 -0.03 -0.00 0.00 0.01 0.05 -0.02 -0.03 38 6 -0.01 0.03 -0.01 -0.01 -0.00 0.00 0.02 -0.03 -0.00 39 6 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.07 0.02 40 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.02 -0.05 0.04 41 6 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.03 -0.04 0.01 42 1 0.01 -0.02 -0.03 -0.02 0.00 -0.00 0.06 -0.08 0.01 43 1 0.00 -0.02 0.02 -0.00 0.01 0.00 0.03 -0.05 0.04 44 1 -0.01 0.02 0.02 0.01 0.01 0.00 -0.03 -0.08 0.03 45 1 -0.02 0.04 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 46 1 0.00 0.03 -0.04 -0.00 -0.00 0.01 0.06 -0.02 -0.01 47 6 -0.01 0.03 -0.03 0.00 -0.01 0.02 -0.02 0.03 0.07 48 6 -0.02 0.03 -0.02 0.02 -0.03 0.00 0.06 -0.07 -0.03 49 6 -0.01 -0.00 -0.01 0.01 -0.01 0.00 0.03 -0.00 -0.00 50 6 0.02 -0.01 0.00 -0.02 0.01 0.01 -0.02 0.08 0.05 51 6 0.03 0.02 0.01 -0.01 -0.02 -0.01 0.03 -0.06 -0.04 52 6 0.02 0.04 -0.01 -0.01 -0.03 -0.00 0.02 -0.05 0.00 53 1 0.04 0.06 -0.03 -0.02 -0.05 -0.00 0.02 -0.08 -0.02 54 1 0.04 0.02 0.02 -0.02 -0.03 -0.02 0.04 -0.13 -0.11 55 1 0.03 -0.04 0.00 -0.04 0.04 0.02 -0.07 0.18 0.12 56 1 -0.03 -0.02 -0.00 0.02 -0.00 -0.01 0.05 0.00 -0.01 57 1 -0.05 0.04 -0.02 0.03 -0.04 -0.00 0.12 -0.14 -0.08 31 32 33 A A A Frequencies -- 405.2968 406.8422 409.9490 Red. masses -- 4.6424 2.9098 2.8414 Frc consts -- 0.4493 0.2838 0.2814 IR Inten -- 5.5132 0.3532 0.3874 Atom AN X Y Z X Y Z X Y Z 1 15 0.14 0.08 -0.01 -0.03 -0.02 0.01 -0.02 0.00 0.00 2 8 0.09 0.00 -0.14 -0.02 0.00 0.04 -0.01 0.00 0.01 3 6 0.06 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 4 6 0.14 0.13 0.11 -0.04 -0.03 -0.03 -0.02 -0.00 -0.01 5 6 0.01 -0.07 0.14 -0.01 0.02 -0.03 -0.00 0.00 -0.01 6 1 -0.08 -0.11 0.05 -0.00 0.02 -0.01 0.01 0.01 -0.02 7 1 0.00 -0.20 0.37 0.00 0.04 -0.10 0.00 0.01 -0.03 8 1 -0.12 -0.14 -0.01 0.03 0.05 0.01 0.01 0.00 0.00 9 1 0.03 0.22 0.13 -0.01 -0.05 -0.04 -0.01 -0.01 -0.01 10 6 0.01 -0.08 -0.02 -0.00 0.02 0.00 -0.00 -0.00 0.01 11 6 -0.08 -0.03 0.02 0.02 0.01 -0.01 0.00 -0.01 -0.01 12 6 -0.09 0.03 -0.00 0.02 -0.01 -0.01 0.00 -0.00 0.00 13 6 -0.09 0.02 -0.04 0.02 -0.01 0.01 0.01 0.00 0.01 14 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 -0.00 15 6 -0.02 -0.09 0.01 0.01 0.02 -0.01 0.00 -0.00 0.00 16 1 -0.02 -0.09 0.03 0.00 0.02 -0.01 0.01 -0.01 -0.00 17 1 0.04 0.02 0.03 -0.01 -0.00 0.01 0.01 -0.00 -0.01 18 1 -0.08 0.05 -0.09 0.02 -0.01 0.03 0.00 0.00 0.01 19 35 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 -0.16 -0.08 0.02 0.03 0.02 0.01 0.00 -0.01 -0.01 21 6 0.02 0.05 -0.05 -0.00 -0.01 0.01 0.00 -0.00 0.01 22 1 0.06 0.11 0.00 -0.01 -0.03 0.00 0.00 -0.00 0.01 23 1 -0.02 0.03 -0.15 0.01 -0.01 0.04 0.01 0.00 0.01 24 1 0.03 0.13 -0.07 -0.01 -0.04 0.02 0.00 -0.01 0.00 25 6 -0.05 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.07 0.02 -0.03 -0.08 0.16 -0.03 0.02 -0.03 0.01 27 6 0.04 -0.09 -0.03 0.09 -0.15 0.05 -0.02 0.03 -0.00 28 6 -0.01 0.02 -0.04 -0.00 -0.00 0.01 0.00 0.00 0.00 29 6 -0.04 0.05 -0.01 -0.09 0.16 -0.04 0.02 -0.03 0.01 30 6 0.00 -0.10 0.04 0.10 -0.15 0.03 -0.02 0.04 -0.01 31 1 0.05 -0.20 0.08 0.21 -0.35 0.08 -0.04 0.07 -0.02 32 1 -0.05 0.14 0.00 -0.21 0.34 -0.09 0.04 -0.07 0.02 33 1 -0.01 0.06 -0.06 -0.01 -0.00 0.01 0.00 -0.00 0.00 34 1 0.10 -0.19 -0.03 0.20 -0.34 0.10 -0.04 0.07 -0.01 35 1 -0.13 0.07 -0.07 -0.20 0.37 -0.08 0.05 -0.07 0.02 36 6 0.03 0.04 0.06 0.00 -0.00 -0.01 0.01 -0.00 -0.01 37 6 -0.08 -0.05 -0.00 0.00 0.00 -0.01 -0.14 -0.07 -0.09 38 6 0.02 -0.02 0.02 0.00 0.01 -0.00 0.14 0.08 0.08 39 6 0.06 0.02 0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.01 40 6 -0.07 -0.01 -0.04 -0.00 -0.01 -0.00 -0.14 -0.08 -0.08 41 6 -0.02 0.03 0.03 0.01 -0.00 -0.01 0.16 0.07 0.08 42 1 -0.02 0.04 0.04 0.02 -0.01 -0.00 0.35 0.17 0.19 43 1 -0.15 -0.03 -0.10 -0.00 -0.01 0.00 -0.32 -0.18 -0.17 44 1 0.13 0.05 0.04 -0.01 0.00 0.00 -0.00 0.00 0.01 45 1 0.04 -0.03 0.02 0.01 0.02 0.00 0.32 0.18 0.18 46 1 -0.16 -0.11 -0.03 -0.00 0.01 -0.02 -0.33 -0.17 -0.21 47 6 0.04 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 48 6 -0.03 -0.03 0.02 -0.02 0.05 0.04 -0.02 0.05 0.04 49 6 -0.06 -0.00 0.04 0.04 -0.04 -0.04 0.03 -0.05 -0.04 50 6 -0.06 -0.06 -0.04 0.02 0.01 0.01 0.01 0.01 0.00 51 6 -0.06 -0.01 -0.02 -0.01 0.05 0.05 -0.02 0.05 0.04 52 6 -0.06 0.03 0.02 0.04 -0.05 -0.04 0.03 -0.06 -0.04 53 1 -0.13 0.04 0.08 0.08 -0.12 -0.11 0.06 -0.11 -0.10 54 1 -0.04 -0.00 -0.00 -0.05 0.10 0.09 -0.06 0.11 0.09 55 1 -0.04 -0.10 -0.07 0.02 0.01 0.01 0.00 0.01 0.00 56 1 -0.05 0.06 0.06 0.07 -0.11 -0.10 0.07 -0.10 -0.09 57 1 -0.06 -0.03 0.01 -0.05 0.11 0.09 -0.06 0.12 0.11 34 35 36 A A A Frequencies -- 417.6045 451.8796 459.3106 Red. masses -- 2.9649 3.3134 4.5764 Frc consts -- 0.3046 0.3986 0.5688 IR Inten -- 1.3581 8.9892 8.6739 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.03 0.01 -0.01 0.04 0.06 0.09 0.03 0.15 2 8 -0.01 -0.00 0.04 -0.01 -0.00 0.05 -0.03 -0.04 0.03 3 6 -0.01 -0.00 0.00 -0.01 -0.01 -0.03 -0.03 -0.03 -0.03 4 6 -0.02 -0.04 -0.02 -0.00 -0.01 0.01 -0.04 -0.04 -0.03 5 6 -0.00 0.02 -0.02 -0.01 -0.00 0.03 -0.01 0.04 -0.03 6 1 0.01 0.02 0.01 -0.02 -0.00 0.06 0.05 0.06 0.03 7 1 -0.00 0.05 -0.08 -0.02 0.01 0.03 -0.05 0.10 -0.08 8 1 0.02 0.04 0.00 -0.03 0.02 0.02 0.00 0.04 -0.01 9 1 -0.01 -0.05 -0.02 -0.01 -0.01 0.02 -0.08 -0.00 -0.01 10 6 0.00 0.03 -0.00 0.01 -0.00 -0.11 -0.02 0.05 0.02 11 6 0.02 0.02 0.00 -0.02 0.01 0.16 0.05 0.02 -0.05 12 6 0.02 -0.01 -0.00 0.04 -0.02 -0.17 0.03 -0.01 0.10 13 6 0.02 -0.01 0.00 0.03 -0.01 -0.10 0.04 -0.01 0.04 14 6 -0.00 0.00 0.00 -0.04 0.02 0.23 0.02 0.01 -0.09 15 6 -0.00 0.03 -0.01 0.03 0.00 -0.16 -0.02 0.06 0.08 16 1 -0.01 0.03 -0.01 0.05 -0.01 -0.24 -0.03 0.07 0.13 17 1 -0.03 -0.01 0.01 -0.12 0.05 0.60 0.01 -0.03 -0.26 18 1 0.02 -0.02 0.01 0.03 -0.01 -0.11 0.05 -0.04 0.01 19 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 20 1 0.04 0.03 0.01 -0.08 0.05 0.49 0.12 0.04 -0.18 21 6 -0.01 -0.01 0.01 0.03 -0.04 -0.04 -0.02 -0.04 -0.06 22 1 -0.02 -0.03 -0.01 0.07 -0.05 -0.02 -0.02 -0.04 -0.06 23 1 -0.01 -0.01 0.03 0.05 -0.03 0.00 -0.02 -0.04 -0.05 24 1 -0.01 -0.03 0.02 0.04 -0.07 -0.10 -0.02 -0.04 -0.06 25 6 0.02 -0.01 -0.00 -0.00 0.02 0.01 0.04 -0.05 0.06 26 6 -0.02 0.05 -0.01 0.02 -0.01 -0.01 0.01 0.00 -0.03 27 6 0.02 -0.03 0.02 0.01 -0.00 -0.02 -0.01 0.03 -0.06 28 6 0.00 -0.01 0.01 -0.01 -0.00 -0.03 0.01 -0.07 -0.07 29 6 -0.03 0.04 -0.02 -0.00 -0.02 -0.01 -0.04 -0.00 -0.03 30 6 0.04 -0.04 0.00 -0.01 -0.00 -0.01 -0.06 -0.00 -0.01 31 1 0.06 -0.07 0.01 -0.01 -0.00 -0.03 -0.08 0.04 -0.07 32 1 -0.08 0.10 -0.04 0.01 -0.03 -0.00 -0.03 0.07 -0.01 33 1 0.00 -0.03 0.01 -0.02 0.01 -0.04 0.04 -0.12 -0.06 34 1 0.04 -0.07 0.03 0.00 0.00 -0.01 -0.05 0.10 -0.05 35 1 -0.06 0.13 -0.02 0.01 -0.03 -0.02 -0.05 0.01 -0.08 36 6 0.00 -0.00 -0.00 0.04 0.02 0.01 0.19 0.08 0.08 37 6 -0.06 -0.03 -0.04 0.00 -0.00 -0.02 -0.02 -0.00 -0.04 38 6 0.06 0.04 0.03 -0.01 -0.00 -0.01 -0.09 -0.02 -0.05 39 6 -0.01 0.01 -0.00 0.02 0.01 0.02 0.11 0.08 0.07 40 6 -0.06 -0.03 -0.04 -0.01 -0.02 -0.00 -0.07 -0.04 -0.05 41 6 0.07 0.03 0.03 0.00 -0.01 -0.01 -0.02 -0.03 -0.05 42 1 0.15 0.08 0.08 -0.02 -0.03 -0.03 -0.15 -0.10 -0.13 43 1 -0.13 -0.07 -0.07 -0.04 -0.03 -0.01 -0.20 -0.13 -0.10 44 1 -0.01 0.01 0.00 0.04 0.02 0.04 0.22 0.15 0.15 45 1 0.13 0.08 0.08 -0.04 -0.00 -0.02 -0.23 -0.08 -0.13 46 1 -0.14 -0.06 -0.09 -0.02 -0.01 -0.03 -0.13 -0.04 -0.12 47 6 -0.01 0.02 -0.00 -0.03 0.06 0.04 -0.03 0.12 0.07 48 6 0.07 -0.12 -0.13 -0.00 -0.01 -0.01 -0.02 -0.02 -0.02 49 6 -0.07 0.12 0.10 0.01 -0.03 -0.02 -0.00 -0.09 -0.03 50 6 0.01 0.00 0.01 -0.03 0.03 0.04 -0.10 0.04 0.07 51 6 0.08 -0.12 -0.10 0.01 -0.02 -0.02 -0.00 -0.04 -0.04 52 6 -0.06 0.14 0.11 0.01 -0.01 -0.03 -0.00 -0.01 -0.07 53 1 -0.12 0.29 0.23 0.03 -0.05 -0.06 0.03 -0.10 -0.14 54 1 0.17 -0.27 -0.23 0.04 -0.05 -0.04 0.08 -0.10 -0.08 55 1 0.00 0.01 0.02 -0.05 0.07 0.08 -0.14 0.12 0.14 56 1 -0.16 0.25 0.22 0.03 -0.08 -0.06 0.05 -0.17 -0.11 57 1 0.17 -0.28 -0.27 0.01 -0.04 -0.04 -0.03 -0.07 -0.09 37 38 39 A A A Frequencies -- 486.5342 508.4052 515.5705 Red. masses -- 4.3136 3.9610 5.5309 Frc consts -- 0.6016 0.6032 0.8662 IR Inten -- 27.1854 4.1952 75.3948 Atom AN X Y Z X Y Z X Y Z 1 15 0.05 -0.10 0.07 0.01 0.05 0.07 -0.02 -0.10 0.21 2 8 -0.10 -0.00 -0.06 -0.00 -0.00 0.11 -0.07 0.10 0.00 3 6 -0.04 0.05 0.07 -0.06 -0.05 -0.06 0.02 0.12 -0.12 4 6 -0.13 0.16 0.02 -0.05 -0.03 -0.00 0.10 0.17 0.02 5 6 -0.02 0.06 -0.10 -0.02 0.01 -0.02 -0.01 0.01 0.03 6 1 -0.01 0.08 -0.32 0.02 0.02 0.04 -0.11 -0.04 -0.05 7 1 0.04 0.01 -0.13 -0.04 0.06 -0.06 -0.01 -0.12 0.23 8 1 0.10 -0.05 0.01 -0.01 0.03 0.00 -0.13 -0.03 -0.11 9 1 -0.16 0.20 0.01 -0.12 0.00 0.04 0.06 0.20 0.03 10 6 -0.02 -0.02 0.08 -0.03 0.03 -0.06 0.02 -0.07 -0.12 11 6 -0.01 -0.03 0.01 0.03 0.01 0.00 -0.03 -0.06 -0.01 12 6 0.02 -0.02 -0.13 0.03 -0.01 0.07 -0.06 0.02 0.13 13 6 0.01 0.01 0.03 0.06 -0.01 -0.01 -0.01 0.02 -0.05 14 6 0.02 0.00 0.04 0.00 0.03 -0.01 0.03 -0.01 -0.00 15 6 0.03 -0.03 -0.07 -0.01 0.06 0.03 0.01 -0.07 0.07 16 1 0.08 -0.06 -0.17 -0.01 0.06 0.08 0.03 -0.09 0.19 17 1 0.01 0.01 0.12 -0.04 -0.00 -0.04 0.09 0.02 -0.03 18 1 -0.01 0.03 0.14 0.07 -0.04 -0.06 0.02 0.04 -0.20 19 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 20 1 -0.04 -0.03 0.07 0.09 0.04 -0.01 -0.08 -0.09 -0.05 21 6 0.01 0.09 0.11 -0.00 -0.09 -0.11 0.02 -0.04 -0.06 22 1 0.02 0.15 0.15 0.04 -0.10 -0.10 0.03 -0.16 -0.12 23 1 0.04 0.09 0.06 0.04 -0.07 -0.05 0.09 -0.00 0.13 24 1 0.02 0.08 0.08 0.01 -0.15 -0.19 0.03 -0.16 -0.10 25 6 0.07 -0.09 0.04 -0.09 0.20 -0.02 0.04 0.01 0.06 26 6 0.02 0.00 -0.01 0.03 0.01 -0.01 0.05 0.02 -0.03 27 6 -0.02 0.05 -0.02 0.06 -0.07 0.00 0.02 0.01 -0.03 28 6 0.03 -0.07 -0.01 -0.08 0.10 -0.06 -0.02 -0.04 -0.07 29 6 -0.03 0.03 -0.02 0.03 -0.10 0.00 -0.04 -0.02 -0.02 30 6 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.02 -0.01 31 1 -0.04 0.08 -0.05 0.07 -0.14 -0.01 0.00 -0.02 -0.08 32 1 -0.07 0.11 -0.04 0.14 -0.27 0.05 -0.03 0.01 -0.01 33 1 0.05 -0.12 0.01 -0.13 0.17 -0.08 -0.02 -0.05 -0.06 34 1 -0.08 0.14 -0.02 0.15 -0.25 0.08 -0.01 0.03 0.03 35 1 -0.03 0.07 -0.03 0.10 -0.15 0.01 0.02 0.01 -0.06 36 6 0.08 0.01 0.04 0.04 0.02 0.01 -0.13 -0.13 -0.10 37 6 -0.00 0.02 -0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.02 38 6 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 0.05 0.06 0.04 39 6 0.03 0.06 0.01 0.02 0.00 0.02 -0.11 -0.01 -0.06 40 6 -0.01 -0.02 -0.03 -0.01 -0.01 0.00 0.08 0.02 0.02 41 6 0.01 -0.02 -0.04 0.01 -0.00 -0.00 0.04 -0.02 -0.05 42 1 -0.06 -0.04 -0.07 -0.01 -0.02 -0.02 0.15 0.05 0.02 43 1 -0.07 -0.06 -0.04 -0.04 -0.03 -0.01 0.23 0.06 0.14 44 1 0.06 0.08 0.05 0.03 0.01 0.03 -0.19 -0.04 -0.08 45 1 -0.10 -0.03 -0.06 -0.05 -0.01 -0.02 0.20 0.14 0.12 46 1 -0.04 0.03 -0.06 -0.00 -0.01 -0.02 0.11 0.11 0.00 47 6 0.08 -0.13 -0.13 0.10 -0.16 -0.13 -0.03 0.05 -0.03 48 6 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.03 0.04 -0.06 49 6 -0.04 0.05 0.06 -0.03 0.07 0.07 -0.02 -0.01 -0.02 50 6 0.04 -0.10 -0.07 0.04 -0.10 -0.08 0.02 0.01 0.03 51 6 -0.03 0.05 0.05 -0.05 0.06 0.05 0.04 0.01 -0.00 52 6 -0.01 0.02 0.00 -0.01 -0.00 0.01 0.01 0.05 -0.05 53 1 -0.07 0.11 0.10 -0.09 0.09 0.12 0.05 0.06 -0.07 54 1 -0.09 0.17 0.16 -0.12 0.20 0.17 0.08 -0.01 0.00 55 1 0.09 -0.17 -0.13 0.08 -0.16 -0.15 0.02 -0.01 0.06 56 1 -0.11 0.17 0.16 -0.11 0.22 0.19 -0.04 -0.07 -0.02 57 1 -0.06 0.11 0.08 -0.05 0.09 0.11 -0.05 0.03 -0.08 40 41 42 A A A Frequencies -- 540.6585 547.9627 581.7719 Red. masses -- 4.3884 4.2359 4.0418 Frc consts -- 0.7558 0.7494 0.8060 IR Inten -- 150.6537 66.5521 92.0946 Atom AN X Y Z X Y Z X Y Z 1 15 -0.12 0.12 -0.04 -0.10 -0.11 -0.00 -0.04 -0.11 -0.08 2 8 -0.07 0.11 0.05 -0.06 0.04 -0.03 0.12 0.01 0.05 3 6 -0.04 0.06 -0.05 0.09 0.11 -0.01 -0.07 -0.03 -0.03 4 6 0.07 -0.05 -0.00 0.13 -0.01 -0.06 -0.15 0.22 0.16 5 6 0.01 -0.03 0.08 -0.00 -0.00 -0.02 0.02 -0.02 0.08 6 1 -0.01 -0.06 0.20 -0.06 -0.04 0.07 -0.05 -0.01 -0.37 7 1 -0.02 -0.04 0.14 -0.01 -0.03 0.06 0.14 -0.18 0.15 8 1 -0.08 0.03 -0.01 -0.11 0.06 -0.12 0.16 -0.24 0.19 9 1 0.13 -0.11 0.00 0.23 -0.07 -0.13 -0.20 0.22 0.26 10 6 -0.00 -0.04 -0.11 0.06 -0.05 -0.03 -0.03 0.01 -0.10 11 6 -0.01 -0.05 -0.01 -0.03 -0.02 -0.01 0.02 -0.01 -0.02 12 6 -0.03 -0.00 0.10 -0.06 0.03 0.03 0.01 -0.01 0.10 13 6 0.03 0.01 -0.04 -0.07 0.02 -0.03 0.06 -0.01 -0.03 14 6 0.02 0.01 0.01 0.01 -0.04 0.01 -0.01 0.04 0.01 15 6 0.01 -0.03 0.03 0.01 -0.09 0.01 -0.02 0.06 0.01 16 1 0.03 -0.05 0.15 -0.00 -0.09 0.05 -0.00 0.05 0.08 17 1 0.04 0.02 0.03 0.09 0.01 0.03 -0.07 0.01 0.02 18 1 0.05 0.02 -0.15 -0.06 0.05 -0.07 0.08 -0.04 -0.13 19 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.03 -0.06 0.00 -0.12 -0.07 -0.02 0.08 0.03 -0.00 21 6 0.02 -0.04 -0.04 0.01 0.06 0.10 0.01 -0.05 -0.11 22 1 0.07 -0.15 -0.07 -0.05 -0.04 0.00 0.10 0.03 -0.00 23 1 0.08 -0.01 0.16 -0.01 0.06 0.19 0.08 -0.03 -0.14 24 1 0.04 -0.16 -0.12 -0.01 0.05 0.20 0.04 -0.10 -0.28 25 6 0.11 -0.18 0.03 -0.06 0.13 -0.06 0.00 -0.03 -0.06 26 6 0.02 -0.01 0.01 0.01 0.03 -0.01 -0.02 -0.01 0.00 27 6 -0.05 0.07 -0.01 0.02 -0.05 0.03 -0.03 -0.01 0.02 28 6 0.06 -0.10 0.04 -0.05 0.08 0.01 0.01 0.01 0.06 29 6 -0.04 0.08 -0.02 0.04 -0.05 0.01 0.02 0.02 -0.00 30 6 0.03 -0.02 0.00 0.03 0.04 -0.03 0.05 0.02 -0.02 31 1 -0.06 0.13 -0.03 0.09 -0.06 0.00 0.04 0.02 0.02 32 1 -0.17 0.29 -0.08 0.10 -0.23 0.02 -0.02 0.00 -0.04 33 1 0.08 -0.15 0.05 -0.07 0.11 0.01 0.02 0.01 0.06 34 1 -0.16 0.28 -0.06 0.11 -0.20 0.07 -0.03 -0.00 -0.02 35 1 -0.08 0.16 -0.02 0.10 -0.06 0.04 0.01 0.02 0.04 36 6 0.06 0.08 0.01 0.18 0.06 0.10 0.06 0.01 0.05 37 6 0.04 0.01 -0.04 0.03 0.02 0.02 0.00 0.01 0.03 38 6 -0.01 -0.02 -0.05 -0.08 -0.03 -0.04 -0.04 -0.01 -0.01 39 6 0.06 -0.03 0.05 0.10 0.07 0.05 0.03 0.05 0.01 40 6 -0.03 -0.04 0.01 -0.06 -0.04 -0.05 -0.02 -0.01 -0.03 41 6 0.00 -0.01 0.01 0.04 0.01 -0.00 0.02 0.01 0.01 42 1 -0.03 -0.10 -0.03 -0.12 -0.06 -0.09 -0.06 0.00 -0.03 43 1 -0.10 -0.06 -0.05 -0.26 -0.16 -0.15 -0.11 -0.06 -0.07 44 1 0.06 -0.02 0.07 0.13 0.09 0.08 0.04 0.05 0.01 45 1 -0.12 -0.02 -0.09 -0.27 -0.14 -0.15 -0.11 -0.08 -0.06 46 1 -0.01 -0.04 -0.05 -0.11 -0.04 -0.08 -0.06 -0.01 -0.01 47 6 0.02 -0.11 -0.06 -0.07 0.00 0.01 -0.07 0.01 0.02 48 6 0.02 -0.02 0.00 0.00 0.02 -0.04 -0.00 0.03 -0.02 49 6 -0.01 0.06 0.02 0.01 0.01 -0.02 0.03 0.00 -0.03 50 6 0.05 -0.03 -0.05 0.04 0.03 0.02 0.04 0.04 0.03 51 6 -0.02 0.02 0.04 0.02 -0.03 0.02 0.02 -0.04 0.02 52 6 0.01 -0.04 0.04 -0.00 -0.01 0.03 -0.00 -0.02 0.02 53 1 -0.03 0.04 0.10 0.05 0.01 -0.00 0.04 -0.01 -0.01 54 1 -0.11 0.11 0.09 0.01 -0.06 -0.03 0.00 -0.08 -0.04 55 1 0.06 -0.05 -0.08 0.04 0.04 0.02 0.04 0.06 0.03 56 1 -0.06 0.16 0.11 -0.01 -0.04 -0.03 0.02 -0.08 -0.06 57 1 0.02 0.05 0.08 0.06 0.01 -0.03 0.06 0.00 -0.02 43 44 45 A A A Frequencies -- 616.2635 632.7822 633.4645 Red. masses -- 4.6980 6.2866 6.4110 Frc consts -- 1.0512 1.4831 1.5157 IR Inten -- 27.3259 21.5956 3.4204 Atom AN X Y Z X Y Z X Y Z 1 15 0.06 0.02 -0.03 -0.05 0.02 0.03 -0.02 0.01 0.00 2 8 -0.06 -0.08 0.01 0.07 -0.09 -0.03 0.02 -0.02 -0.01 3 6 0.01 -0.04 0.11 0.06 -0.04 0.02 0.02 -0.01 0.00 4 6 -0.10 -0.04 0.00 -0.00 0.04 0.00 0.01 -0.00 -0.00 5 6 -0.03 0.03 -0.08 -0.01 0.02 -0.03 0.00 0.00 -0.00 6 1 0.05 0.07 -0.11 -0.01 0.02 -0.08 0.00 -0.00 0.01 7 1 -0.02 0.11 -0.24 0.01 -0.00 -0.03 0.00 0.00 -0.00 8 1 0.10 -0.00 0.06 0.01 -0.01 -0.01 -0.00 0.01 -0.01 9 1 -0.08 -0.02 -0.07 -0.01 0.05 -0.00 0.01 -0.00 -0.00 10 6 0.09 -0.01 -0.25 0.06 0.03 -0.00 0.02 0.01 0.00 11 6 0.01 0.03 -0.09 -0.00 0.07 -0.01 -0.00 0.02 -0.00 12 6 -0.07 0.03 0.29 -0.02 0.01 0.01 -0.01 0.00 -0.01 13 6 -0.00 -0.03 -0.16 -0.05 -0.02 -0.02 -0.02 -0.01 0.00 14 6 -0.01 -0.03 0.10 0.01 -0.06 0.02 0.00 -0.02 -0.00 15 6 0.02 -0.01 -0.05 0.02 0.01 -0.00 0.01 -0.00 0.00 16 1 -0.06 0.03 0.19 -0.05 0.05 -0.02 -0.02 0.01 -0.00 17 1 -0.03 -0.02 0.28 0.02 -0.05 0.02 0.01 -0.02 -0.00 18 1 0.06 -0.03 -0.49 -0.04 -0.00 -0.05 -0.02 0.00 0.01 19 35 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.00 0.03 -0.06 -0.02 0.06 -0.03 -0.01 0.02 0.00 21 6 0.04 0.11 0.18 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 1 0.10 0.19 0.27 -0.04 0.07 0.01 -0.02 0.01 -0.01 23 1 0.04 0.10 0.09 -0.06 -0.03 -0.15 -0.02 -0.01 -0.03 24 1 0.06 0.15 0.12 -0.02 0.11 0.07 -0.01 0.03 0.03 25 6 -0.02 -0.01 -0.01 0.07 0.02 0.02 -0.04 -0.03 0.02 26 6 -0.03 -0.01 0.02 0.08 0.00 -0.11 -0.04 -0.01 0.10 27 6 0.01 0.01 0.01 -0.09 -0.05 -0.07 0.08 0.07 0.05 28 6 0.01 0.01 0.00 -0.05 -0.05 -0.01 0.05 0.01 -0.01 29 6 0.02 0.00 -0.02 -0.08 -0.00 0.12 0.05 0.01 -0.11 30 6 -0.02 -0.01 -0.01 0.08 0.04 0.07 -0.07 -0.06 -0.05 31 1 -0.02 -0.02 0.02 0.09 0.06 -0.03 -0.09 -0.05 0.00 32 1 0.03 -0.00 -0.01 -0.13 0.03 0.09 0.07 0.06 -0.08 33 1 -0.01 0.00 0.01 0.08 0.02 -0.06 -0.07 -0.04 0.04 34 1 0.03 -0.01 -0.02 -0.14 0.00 0.03 0.08 0.09 -0.02 35 1 -0.02 -0.02 0.02 0.09 0.05 -0.10 -0.08 -0.03 0.07 36 6 -0.02 -0.00 -0.01 0.06 -0.01 -0.10 0.02 0.01 -0.06 37 6 -0.02 -0.00 0.00 0.15 -0.19 -0.08 0.08 -0.10 -0.05 38 6 0.01 0.00 0.00 -0.05 -0.15 0.22 -0.02 -0.08 0.11 39 6 -0.01 -0.01 -0.01 -0.06 0.02 0.10 -0.03 -0.01 0.05 40 6 0.01 0.01 0.01 -0.16 0.21 0.09 -0.09 0.11 0.06 41 6 -0.02 -0.00 0.01 0.04 0.14 -0.20 0.01 0.08 -0.10 42 1 0.01 0.02 0.02 0.11 0.02 -0.22 0.05 -0.00 -0.11 43 1 0.04 0.03 0.02 -0.17 0.11 0.18 -0.08 0.08 0.10 44 1 -0.00 -0.01 -0.01 0.12 -0.03 -0.18 0.06 -0.04 -0.10 45 1 0.05 0.02 0.03 -0.13 -0.03 0.23 -0.05 0.00 0.13 46 1 0.01 0.00 0.02 0.15 -0.10 -0.17 0.08 -0.07 -0.10 47 6 0.05 0.02 0.01 -0.02 -0.05 0.02 -0.03 0.06 -0.10 48 6 0.01 -0.02 0.03 -0.05 -0.06 0.01 0.15 0.19 -0.13 49 6 0.00 -0.02 0.02 -0.08 0.03 -0.07 0.22 -0.02 0.19 50 6 -0.04 -0.02 -0.01 0.03 0.03 -0.04 0.04 -0.07 0.09 51 6 -0.01 0.02 -0.03 0.06 0.06 -0.02 -0.17 -0.20 0.15 52 6 0.00 0.02 -0.02 0.07 -0.04 0.07 -0.20 0.02 -0.16 53 1 -0.03 -0.02 -0.01 0.04 -0.02 0.10 -0.08 0.10 -0.22 54 1 0.03 0.02 -0.01 -0.03 0.09 -0.03 -0.06 -0.20 0.20 55 1 -0.04 -0.02 -0.01 0.03 -0.02 0.07 0.00 0.11 -0.21 56 1 0.04 0.01 0.00 -0.08 0.07 -0.05 0.10 -0.12 0.23 57 1 -0.02 -0.03 0.01 -0.00 -0.03 0.07 0.04 0.17 -0.20 46 47 48 A A A Frequencies -- 635.4504 645.9073 670.2806 Red. masses -- 6.3980 5.9683 6.8419 Frc consts -- 1.5222 1.4670 1.8111 IR Inten -- 1.1546 82.9391 48.8160 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.02 -0.00 -0.11 0.05 0.06 -0.03 0.03 0.02 2 8 0.01 -0.02 -0.01 0.14 -0.15 -0.03 0.14 -0.09 -0.10 3 6 0.01 -0.02 0.02 0.12 -0.09 0.03 0.03 -0.02 0.04 4 6 -0.01 -0.02 -0.00 -0.01 0.08 0.01 0.01 -0.05 -0.02 5 6 -0.00 0.00 -0.01 -0.02 0.03 -0.05 -0.00 -0.00 -0.01 6 1 0.02 0.01 0.01 -0.03 0.03 -0.16 0.03 0.01 0.03 7 1 -0.01 0.02 -0.03 0.03 -0.02 -0.04 -0.01 0.04 -0.07 8 1 0.01 0.01 0.00 0.03 -0.03 -0.00 0.02 0.02 0.01 9 1 -0.01 -0.01 -0.01 -0.04 0.11 0.01 0.02 -0.05 -0.05 10 6 0.01 0.01 -0.01 0.14 0.08 0.03 -0.03 -0.09 -0.01 11 6 0.00 0.02 -0.01 -0.04 0.21 -0.03 0.16 -0.19 0.01 12 6 -0.01 0.01 0.02 -0.07 0.00 -0.01 0.16 0.14 0.08 13 6 -0.01 -0.01 -0.02 -0.13 -0.08 -0.02 0.06 0.14 -0.03 14 6 -0.00 -0.01 0.01 0.07 -0.20 0.03 -0.21 0.29 -0.03 15 6 0.01 0.00 -0.01 0.09 0.03 0.02 -0.18 -0.08 -0.06 16 1 -0.01 0.01 -0.01 -0.11 0.14 -0.06 -0.02 -0.16 -0.03 17 1 -0.00 -0.01 0.03 0.09 -0.19 0.02 -0.16 0.33 0.00 18 1 -0.00 -0.00 -0.05 -0.12 0.04 -0.05 0.07 -0.17 -0.09 19 35 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 -0.00 20 1 0.00 0.01 -0.03 -0.07 0.18 -0.05 0.12 -0.22 -0.02 21 6 0.00 0.01 0.02 -0.01 -0.03 -0.05 0.02 0.04 0.07 22 1 -0.00 0.03 0.02 -0.10 0.09 -0.05 -0.01 0.13 0.11 23 1 -0.01 -0.00 -0.02 -0.14 -0.10 -0.34 -0.03 0.01 -0.08 24 1 0.00 0.04 0.03 -0.04 0.19 0.12 0.01 0.14 0.12 25 6 0.11 0.05 -0.02 0.02 0.01 0.09 0.02 0.04 0.12 26 6 0.12 0.01 -0.24 0.05 0.02 0.04 0.08 0.05 0.00 27 6 -0.21 -0.14 -0.13 0.08 0.07 0.01 0.09 0.05 -0.02 28 6 -0.10 -0.06 0.03 0.01 -0.04 -0.08 -0.02 -0.05 -0.11 29 6 -0.14 -0.01 0.27 -0.03 -0.01 -0.04 -0.07 -0.03 0.03 30 6 0.18 0.14 0.12 -0.06 -0.06 0.01 -0.08 -0.04 0.05 31 1 0.22 0.10 -0.03 -0.08 -0.01 -0.05 -0.07 -0.04 -0.05 32 1 -0.21 -0.08 0.19 -0.01 0.12 0.01 0.00 0.06 0.12 33 1 0.21 0.07 -0.09 -0.07 -0.05 -0.06 -0.04 -0.05 -0.11 34 1 -0.24 -0.13 0.03 0.03 0.15 0.05 0.05 0.08 0.11 35 1 0.19 0.06 -0.16 -0.04 0.01 -0.03 0.01 -0.02 -0.08 36 6 -0.04 0.03 0.02 -0.03 0.04 0.02 -0.00 -0.01 0.01 37 6 -0.05 0.06 0.01 -0.05 0.08 0.01 -0.02 0.01 0.01 38 6 0.03 0.05 -0.09 0.03 0.07 -0.11 -0.00 0.02 -0.00 39 6 0.02 -0.03 -0.03 0.03 -0.02 -0.03 -0.01 0.02 -0.02 40 6 0.05 -0.06 -0.01 0.05 -0.08 -0.02 0.02 -0.01 -0.01 41 6 -0.03 -0.04 0.08 -0.03 -0.05 0.10 -0.00 -0.01 0.01 42 1 -0.03 -0.02 0.09 -0.05 -0.02 0.10 -0.01 0.01 0.01 43 1 0.07 -0.00 -0.05 0.05 -0.02 -0.08 0.03 -0.01 -0.00 44 1 -0.04 -0.01 0.07 -0.05 -0.00 0.09 -0.02 0.02 0.01 45 1 0.06 0.04 -0.08 0.03 0.05 -0.12 0.02 -0.00 0.00 46 1 -0.04 0.02 0.07 -0.05 0.01 0.08 -0.01 0.01 0.02 47 6 0.00 0.04 -0.05 -0.10 -0.06 -0.03 -0.12 -0.05 -0.02 48 6 0.09 0.10 -0.06 -0.02 0.03 -0.08 -0.03 0.04 -0.08 49 6 0.13 -0.02 0.11 -0.02 0.06 -0.05 -0.03 0.06 -0.07 50 6 -0.00 -0.05 0.05 0.12 0.03 -0.00 0.12 0.04 0.01 51 6 -0.10 -0.11 0.07 0.01 -0.03 0.07 -0.00 -0.06 0.08 52 6 -0.11 0.02 -0.10 0.01 -0.07 0.05 -0.01 -0.07 0.07 53 1 -0.06 0.07 -0.12 0.06 0.02 0.06 0.07 -0.00 0.04 54 1 -0.02 -0.10 0.12 -0.13 0.02 0.06 -0.13 -0.04 0.03 55 1 -0.03 0.07 -0.12 0.11 0.04 0.02 0.12 0.05 0.01 56 1 0.08 -0.06 0.13 -0.14 0.05 0.03 -0.14 -0.01 -0.01 57 1 0.01 0.10 -0.10 0.05 0.07 0.00 0.06 0.06 -0.02 49 50 51 A A A Frequencies -- 681.4043 700.4913 708.5424 Red. masses -- 6.6685 6.3142 4.2053 Frc consts -- 1.8243 1.8255 1.2439 IR Inten -- 42.1446 53.6921 68.2536 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 0.10 -0.04 0.12 -0.04 -0.07 -0.09 -0.06 -0.07 2 8 0.02 0.02 -0.03 -0.02 0.14 -0.06 0.05 0.02 -0.02 3 6 -0.03 0.01 0.00 -0.13 0.06 -0.02 -0.01 0.02 -0.01 4 6 -0.01 -0.05 -0.01 -0.04 -0.11 -0.01 -0.03 0.01 0.01 5 6 0.01 -0.02 0.02 0.02 -0.04 0.07 0.01 -0.01 0.04 6 1 0.03 -0.01 0.09 0.07 -0.02 0.17 -0.01 -0.01 -0.05 7 1 -0.01 0.03 -0.02 -0.02 0.04 -0.02 0.04 -0.04 0.03 8 1 0.01 0.02 0.03 0.04 0.01 0.10 0.04 -0.05 0.07 9 1 0.00 -0.06 -0.01 -0.03 -0.12 -0.01 0.05 -0.06 0.02 10 6 -0.01 0.01 -0.00 -0.14 0.02 -0.01 -0.02 0.00 0.02 11 6 -0.04 0.02 -0.01 -0.14 -0.01 -0.04 -0.01 0.00 -0.01 12 6 -0.04 -0.04 0.00 -0.12 -0.17 0.01 -0.01 -0.02 0.01 13 6 0.01 -0.03 -0.00 0.10 -0.07 0.01 0.01 -0.01 -0.01 14 6 0.04 -0.04 0.02 0.10 -0.07 0.05 0.01 -0.01 0.02 15 6 0.03 0.03 -0.00 0.08 0.12 -0.02 0.01 0.01 -0.01 16 1 0.01 0.04 -0.00 0.12 0.09 -0.04 0.02 0.01 -0.07 17 1 0.01 -0.06 0.02 -0.04 -0.15 0.03 -0.00 -0.02 -0.01 18 1 0.01 0.03 -0.01 0.11 0.10 -0.06 0.02 0.01 -0.05 19 35 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 20 1 -0.01 0.04 -0.02 -0.01 0.05 -0.07 0.01 0.00 -0.06 21 6 -0.00 0.01 0.01 -0.00 0.05 0.06 -0.00 -0.00 -0.01 22 1 0.01 -0.00 0.01 0.10 -0.02 0.09 -0.00 -0.01 -0.01 23 1 0.02 0.01 0.04 0.12 0.11 0.28 0.01 0.00 0.00 24 1 0.00 -0.02 -0.02 0.03 -0.13 -0.11 -0.00 -0.02 -0.02 25 6 0.01 0.00 0.02 0.04 0.02 0.12 0.02 0.06 0.13 26 6 0.02 -0.00 -0.01 0.07 0.08 -0.01 0.12 0.05 0.01 27 6 0.00 0.01 -0.01 0.11 0.02 -0.02 0.11 0.10 -0.01 28 6 0.00 -0.02 -0.01 -0.05 -0.01 -0.13 -0.02 -0.06 -0.13 29 6 -0.02 -0.00 0.01 -0.07 -0.06 0.08 -0.11 -0.01 0.06 30 6 0.00 -0.01 0.01 -0.11 -0.00 0.07 -0.09 -0.05 0.07 31 1 -0.02 0.03 -0.01 -0.09 -0.01 -0.03 -0.01 -0.17 -0.02 32 1 -0.04 0.06 0.01 0.06 -0.04 0.21 0.05 -0.00 0.19 33 1 -0.01 0.02 -0.02 -0.03 0.00 -0.14 0.03 -0.19 -0.09 34 1 -0.03 0.06 0.00 0.11 -0.02 0.14 0.12 0.04 0.19 35 1 -0.01 0.03 -0.02 -0.00 0.03 -0.09 0.10 -0.11 -0.06 36 6 0.08 -0.28 0.11 -0.00 0.03 -0.01 -0.02 -0.00 -0.01 37 6 -0.12 -0.03 0.23 0.02 -0.01 -0.03 0.03 0.02 0.01 38 6 -0.12 0.01 0.22 0.02 -0.01 -0.00 -0.02 -0.02 -0.02 39 6 -0.09 0.29 -0.11 0.00 -0.04 0.01 0.04 0.01 0.02 40 6 0.15 -0.08 -0.19 -0.02 0.03 0.03 -0.03 -0.01 -0.01 41 6 0.15 -0.10 -0.18 -0.02 0.02 0.00 0.03 0.02 0.02 42 1 0.02 0.14 -0.15 -0.01 -0.03 -0.01 0.03 0.01 0.02 43 1 0.15 -0.33 0.07 -0.02 0.06 0.01 -0.10 -0.04 -0.06 44 1 -0.10 0.29 -0.11 0.00 -0.06 -0.03 0.03 0.00 0.01 45 1 0.06 -0.31 0.18 -0.00 0.03 0.00 -0.10 -0.05 -0.06 46 1 -0.11 0.17 0.03 -0.00 -0.03 -0.04 0.02 0.01 0.01 47 6 -0.01 -0.00 -0.00 -0.12 -0.07 -0.03 0.10 0.09 0.05 48 6 0.02 0.00 -0.01 -0.07 0.08 -0.06 0.07 -0.08 0.07 49 6 0.01 0.01 0.02 -0.03 0.04 -0.12 0.01 -0.00 0.15 50 6 0.02 -0.01 -0.01 0.11 0.09 0.05 -0.11 -0.08 -0.04 51 6 -0.02 -0.01 0.02 0.01 -0.11 0.07 -0.02 0.14 -0.04 52 6 -0.01 -0.02 -0.01 -0.03 -0.05 0.12 0.03 0.05 -0.10 53 1 -0.00 0.00 0.00 0.07 0.00 0.07 0.04 -0.20 -0.24 54 1 -0.05 0.02 0.04 -0.11 -0.18 -0.08 0.22 -0.01 -0.09 55 1 0.01 0.02 -0.03 0.12 0.09 0.04 0.02 -0.32 -0.24 56 1 -0.01 0.04 0.05 -0.11 -0.14 -0.13 0.23 -0.04 -0.03 57 1 -0.00 0.01 -0.01 0.05 0.08 -0.01 0.08 -0.28 -0.15 52 53 54 A A A Frequencies -- 713.9185 715.1320 717.7064 Red. masses -- 1.8308 1.5366 1.8092 Frc consts -- 0.5498 0.4630 0.5491 IR Inten -- 102.4320 94.5716 3.7493 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.01 -0.02 0.01 0.01 0.01 -0.02 -0.01 -0.01 2 8 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 3 6 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.01 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 1 -0.01 0.00 -0.03 0.00 0.00 0.01 -0.01 -0.01 0.00 7 1 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.02 8 1 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 9 1 0.00 0.00 0.01 -0.00 0.01 -0.00 0.01 -0.00 0.01 10 6 0.02 -0.00 -0.04 -0.00 0.00 -0.00 -0.01 0.00 0.06 11 6 0.01 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 12 6 0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.02 13 6 -0.01 0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.02 14 6 0.00 0.00 -0.03 0.00 -0.00 0.00 -0.01 0.00 0.05 15 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.01 -0.00 -0.03 16 1 -0.04 0.00 0.13 0.00 0.00 0.00 0.04 -0.01 -0.19 17 1 0.00 0.01 0.03 -0.00 -0.00 0.00 0.01 -0.00 -0.05 18 1 -0.03 0.00 0.11 0.00 0.00 0.00 0.03 -0.01 -0.15 19 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 20 1 -0.02 0.01 0.12 -0.00 0.00 0.00 0.03 -0.01 -0.15 21 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 23 1 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.02 24 1 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 25 6 0.04 -0.04 0.05 -0.00 -0.00 -0.01 -0.02 0.05 0.01 26 6 0.01 0.05 -0.01 -0.01 -0.01 0.00 0.03 -0.02 0.01 27 6 0.08 -0.07 0.02 -0.01 -0.00 -0.00 -0.02 0.07 -0.01 28 6 -0.03 0.02 -0.04 0.00 0.00 0.01 0.01 -0.03 -0.01 29 6 0.02 -0.10 0.04 0.00 0.01 -0.01 -0.05 0.06 -0.01 30 6 -0.05 0.03 0.01 0.01 0.00 -0.00 0.01 -0.04 0.02 31 1 -0.20 0.31 -0.09 0.02 -0.02 0.01 0.11 -0.22 0.06 32 1 -0.08 0.17 0.01 0.00 -0.01 -0.01 0.05 -0.08 0.04 33 1 -0.25 0.39 -0.13 0.02 -0.02 0.02 0.15 -0.30 0.05 34 1 -0.07 0.18 0.01 -0.00 -0.02 -0.01 0.07 -0.09 0.05 35 1 -0.19 0.33 -0.10 0.01 -0.02 0.01 0.14 -0.24 0.05 36 6 -0.01 -0.01 -0.01 -0.06 -0.03 -0.03 -0.01 -0.01 -0.01 37 6 0.01 0.01 0.01 0.05 0.02 0.02 0.01 0.01 0.01 38 6 -0.02 -0.01 -0.01 -0.10 -0.05 -0.06 -0.01 -0.01 -0.01 39 6 0.01 0.01 0.01 0.03 0.02 0.02 0.01 0.01 0.00 40 6 -0.02 -0.01 -0.01 -0.10 -0.05 -0.06 -0.01 -0.01 -0.01 41 6 0.01 0.01 0.01 0.04 0.02 0.02 0.01 0.00 0.01 42 1 0.06 0.03 0.04 0.38 0.20 0.22 0.04 0.02 0.02 43 1 0.01 0.01 0.01 0.20 0.10 0.12 0.00 -0.00 -0.00 44 1 0.08 0.04 0.04 0.48 0.25 0.28 0.04 0.02 0.03 45 1 0.01 0.00 0.01 0.19 0.10 0.11 -0.00 -0.00 -0.00 46 1 0.06 0.03 0.04 0.36 0.19 0.21 0.04 0.02 0.02 47 6 0.05 -0.02 -0.03 -0.02 0.00 0.01 0.05 -0.04 -0.05 48 6 0.00 0.02 0.05 -0.00 0.00 -0.02 -0.01 0.03 0.05 49 6 0.05 -0.07 -0.01 -0.01 0.02 -0.00 0.06 -0.09 -0.04 50 6 -0.05 0.01 0.01 0.02 0.00 -0.00 -0.04 0.02 0.02 51 6 0.03 -0.03 -0.07 -0.01 0.00 0.02 0.04 -0.06 -0.08 52 6 -0.01 0.05 0.00 0.00 -0.02 0.00 -0.02 0.06 0.03 53 1 -0.11 0.18 0.15 0.03 -0.04 -0.03 -0.15 0.25 0.22 54 1 0.00 0.09 0.06 -0.01 -0.03 -0.02 -0.03 0.11 0.09 55 1 -0.16 0.21 0.17 0.05 -0.05 -0.04 -0.20 0.32 0.27 56 1 0.02 0.08 0.07 -0.01 -0.03 -0.03 -0.03 0.12 0.11 57 1 -0.12 0.16 0.16 0.03 -0.04 -0.05 -0.16 0.26 0.24 55 56 57 A A A Frequencies -- 719.7170 745.1764 760.6039 Red. masses -- 2.0016 4.7313 2.1773 Frc consts -- 0.6109 1.5479 0.7421 IR Inten -- 30.8237 310.8291 45.8715 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.00 0.02 -0.08 -0.01 0.10 -0.01 0.01 0.02 2 8 0.02 0.01 -0.02 0.22 -0.05 -0.17 0.02 -0.05 0.02 3 6 0.00 0.01 -0.01 -0.05 0.04 -0.00 -0.00 -0.03 0.02 4 6 0.02 -0.00 -0.01 0.02 -0.07 -0.03 0.08 0.02 -0.01 5 6 0.01 -0.00 0.01 0.01 -0.02 0.02 -0.00 0.02 -0.06 6 1 -0.01 -0.01 0.03 0.03 -0.01 0.10 -0.05 -0.01 0.01 7 1 0.00 -0.01 0.03 -0.02 0.03 -0.02 -0.03 -0.01 0.05 8 1 -0.02 0.02 -0.02 -0.01 0.02 0.01 -0.11 0.05 -0.17 9 1 0.02 -0.01 -0.00 0.04 -0.08 -0.04 0.04 0.05 -0.00 10 6 -0.04 0.01 0.16 -0.13 -0.00 -0.08 -0.05 -0.00 -0.01 11 6 0.01 -0.01 -0.08 -0.11 -0.06 -0.00 -0.04 -0.03 -0.01 12 6 -0.02 -0.01 0.07 -0.09 -0.15 -0.01 -0.03 -0.06 0.00 13 6 0.02 -0.01 -0.06 0.12 -0.04 0.03 0.05 -0.01 0.01 14 6 -0.02 0.01 0.13 0.02 0.04 -0.04 -0.00 0.03 -0.01 15 6 0.02 0.01 -0.08 0.00 0.13 -0.00 -0.01 0.05 -0.01 16 1 0.11 -0.03 -0.55 0.03 0.11 0.21 0.02 0.04 0.02 17 1 0.01 -0.01 -0.14 -0.17 -0.04 0.09 -0.08 -0.01 0.00 18 1 0.09 -0.03 -0.44 0.09 0.05 0.16 0.05 0.01 0.02 19 35 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 20 1 0.07 -0.04 -0.41 -0.04 -0.01 0.11 -0.01 -0.01 0.01 21 6 -0.01 -0.02 -0.03 0.01 0.06 0.11 0.01 0.01 0.03 22 1 -0.04 -0.02 -0.05 0.05 0.15 0.17 0.02 0.06 0.07 23 1 -0.03 -0.03 -0.04 0.04 0.07 0.05 -0.00 0.00 -0.04 24 1 -0.02 -0.00 0.02 0.03 0.09 0.05 0.01 0.05 0.02 25 6 0.01 -0.04 -0.01 -0.01 -0.02 -0.03 -0.06 0.10 -0.03 26 6 -0.03 0.02 -0.00 -0.04 -0.01 -0.00 0.03 -0.06 0.01 27 6 0.01 -0.06 0.02 -0.04 -0.02 0.01 -0.02 0.01 -0.00 28 6 -0.01 0.03 0.02 0.01 0.02 0.05 0.04 -0.07 0.03 29 6 0.05 -0.04 -0.00 0.04 0.01 -0.04 0.00 0.01 -0.01 30 6 0.00 0.03 -0.02 0.04 0.02 -0.04 0.04 -0.05 0.01 31 1 -0.09 0.19 -0.04 0.03 0.02 0.01 -0.01 0.04 -0.01 32 1 -0.05 0.07 -0.06 0.01 -0.05 -0.09 -0.18 0.30 -0.09 33 1 -0.13 0.23 -0.03 0.01 -0.01 0.06 -0.13 0.22 -0.04 34 1 -0.06 0.07 -0.04 -0.01 -0.06 -0.06 -0.18 0.30 -0.08 35 1 -0.11 0.18 -0.03 -0.01 -0.01 0.03 -0.01 0.04 -0.00 36 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.06 -0.03 -0.03 37 6 0.00 0.00 -0.00 0.01 0.01 -0.02 0.03 0.02 0.02 38 6 0.00 0.00 -0.00 0.00 0.02 -0.03 -0.01 -0.00 -0.01 39 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.04 0.02 0.02 40 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 41 6 -0.00 -0.00 0.00 -0.01 0.00 0.02 0.03 0.02 0.02 42 1 0.00 -0.00 0.00 0.00 0.01 0.02 -0.02 -0.00 -0.00 43 1 0.00 0.00 0.00 0.02 0.03 0.00 -0.17 -0.09 -0.10 44 1 0.00 -0.00 0.01 0.01 0.01 0.04 -0.12 -0.06 -0.07 45 1 0.00 0.01 -0.00 0.01 0.05 -0.01 -0.17 -0.09 -0.10 46 1 0.00 0.00 -0.00 0.02 -0.00 0.01 -0.01 -0.01 0.00 47 6 0.00 0.01 0.01 -0.00 0.06 0.05 0.04 -0.08 -0.07 48 6 0.01 -0.01 -0.00 0.04 -0.05 -0.02 -0.03 0.04 0.04 49 6 -0.01 0.01 0.02 0.01 -0.02 0.03 0.01 -0.01 -0.00 50 6 -0.00 -0.01 -0.01 -0.01 -0.07 -0.05 -0.03 0.06 0.05 51 6 -0.00 0.02 0.00 0.01 0.04 -0.03 0.00 -0.01 -0.01 52 6 0.01 -0.01 -0.02 0.03 -0.01 -0.07 -0.02 0.05 0.04 53 1 0.01 -0.02 -0.03 -0.06 0.10 0.06 0.02 -0.04 -0.04 54 1 0.01 0.02 0.01 -0.08 0.32 0.24 0.14 -0.26 -0.23 55 1 0.01 -0.04 -0.03 -0.15 0.18 0.19 0.11 -0.19 -0.17 56 1 0.01 0.01 0.01 -0.11 0.29 0.25 0.15 -0.26 -0.22 57 1 0.01 -0.04 -0.03 -0.07 0.07 0.08 0.02 -0.04 -0.04 58 59 60 A A A Frequencies -- 768.0521 772.0682 775.6683 Red. masses -- 2.2042 2.4959 3.0460 Frc consts -- 0.7661 0.8766 1.0798 IR Inten -- 3.8453 15.1023 26.2243 Atom AN X Y Z X Y Z X Y Z 1 15 -0.05 0.01 0.01 0.01 -0.03 -0.05 0.01 0.02 -0.04 2 8 0.03 -0.03 -0.01 -0.05 -0.03 0.08 -0.06 -0.09 0.12 3 6 0.00 -0.00 0.01 0.01 -0.02 0.01 0.02 -0.08 0.04 4 6 0.03 0.02 -0.00 0.07 0.05 -0.00 0.16 0.12 -0.01 5 6 0.00 0.01 -0.01 0.00 0.02 -0.04 0.00 0.06 -0.10 6 1 -0.03 -0.01 -0.02 -0.08 -0.02 -0.07 -0.17 -0.03 -0.12 7 1 0.00 -0.02 0.04 0.01 -0.06 0.10 -0.00 -0.12 0.22 8 1 -0.03 0.01 -0.05 -0.10 0.02 -0.16 -0.22 0.05 -0.35 9 1 0.05 -0.01 0.00 0.08 0.04 0.03 0.15 0.09 0.06 10 6 -0.02 -0.00 -0.01 -0.03 -0.00 -0.00 -0.06 -0.01 -0.01 11 6 -0.02 -0.01 -0.00 -0.02 -0.02 -0.00 -0.05 -0.04 -0.01 12 6 -0.01 -0.02 -0.00 -0.02 -0.03 -0.01 -0.03 -0.07 -0.00 13 6 0.02 -0.00 0.00 0.03 -0.01 0.01 0.06 -0.01 0.02 14 6 -0.00 0.01 -0.00 -0.00 0.02 0.00 -0.02 0.05 -0.00 15 6 -0.00 0.02 -0.00 -0.00 0.02 0.00 -0.01 0.06 -0.00 16 1 0.01 0.02 0.01 0.03 0.01 -0.04 0.03 0.04 -0.02 17 1 -0.03 -0.00 0.00 -0.03 -0.01 -0.06 -0.10 -0.01 -0.05 18 1 0.02 0.00 0.01 0.04 0.00 -0.03 0.07 -0.00 -0.01 19 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.02 0.00 21 6 0.00 0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 22 1 0.00 0.03 0.02 0.01 0.01 0.01 0.02 0.08 0.08 23 1 -0.01 -0.01 -0.03 0.00 -0.00 -0.00 -0.02 -0.03 -0.12 24 1 0.00 0.03 0.01 0.00 0.00 -0.00 0.01 0.07 0.02 25 6 0.04 -0.06 0.01 -0.06 0.12 -0.02 0.08 -0.12 0.04 26 6 -0.01 0.03 -0.01 0.05 -0.04 0.01 -0.03 0.06 -0.01 27 6 0.00 -0.00 0.00 0.02 0.03 -0.00 0.02 -0.00 0.00 28 6 -0.02 0.04 -0.01 0.03 -0.08 -0.01 -0.04 0.07 -0.03 29 6 0.01 -0.01 -0.01 -0.03 0.01 0.02 -0.01 -0.01 0.02 30 6 -0.01 0.03 -0.02 0.02 -0.06 0.03 -0.04 0.05 -0.00 31 1 0.02 -0.01 -0.00 -0.02 0.00 -0.01 -0.00 -0.02 0.00 32 1 0.10 -0.18 0.03 -0.16 0.30 -0.03 0.18 -0.30 0.10 33 1 0.07 -0.13 0.04 -0.13 0.20 -0.07 0.14 -0.25 0.04 34 1 0.10 -0.17 0.04 -0.15 0.30 -0.03 0.19 -0.29 0.09 35 1 0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.00 -0.01 36 6 0.13 0.06 0.07 0.11 0.06 0.07 -0.05 -0.03 -0.03 37 6 -0.06 -0.03 -0.04 -0.06 -0.03 -0.02 0.02 0.01 0.02 38 6 0.02 0.01 0.01 0.02 0.00 0.01 -0.01 -0.00 0.01 39 6 -0.08 -0.04 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.01 40 6 0.02 0.01 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.01 41 6 -0.06 -0.04 -0.04 -0.06 -0.02 -0.03 0.02 0.01 0.01 42 1 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 43 1 0.33 0.16 0.19 0.28 0.16 0.16 -0.13 -0.08 -0.08 44 1 0.22 0.12 0.14 0.21 0.10 0.11 -0.11 -0.05 -0.07 45 1 0.33 0.18 0.19 0.29 0.14 0.16 -0.14 -0.09 -0.07 46 1 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 47 6 0.06 -0.08 -0.07 -0.04 0.07 0.06 -0.02 0.03 0.03 48 6 -0.02 0.03 0.05 0.02 -0.03 -0.03 0.00 -0.01 -0.02 49 6 0.01 -0.02 0.01 -0.00 0.01 0.00 -0.00 0.01 -0.00 50 6 -0.05 0.05 0.04 0.02 -0.04 -0.04 0.02 -0.02 -0.01 51 6 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.01 -0.00 0.01 52 6 -0.02 0.05 0.04 0.02 -0.04 -0.03 0.00 -0.02 -0.01 53 1 0.01 -0.04 -0.03 -0.01 0.01 0.02 -0.00 0.01 0.01 54 1 0.16 -0.25 -0.23 -0.11 0.19 0.17 -0.06 0.08 0.08 55 1 0.08 -0.19 -0.17 -0.08 0.14 0.11 -0.02 0.06 0.05 56 1 0.17 -0.24 -0.20 -0.10 0.18 0.15 -0.06 0.07 0.06 57 1 0.02 -0.03 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.02 61 62 63 A A A Frequencies -- 800.9618 862.1278 864.4909 Red. masses -- 1.5439 1.2502 1.2515 Frc consts -- 0.5836 0.5475 0.5511 IR Inten -- 32.3775 0.2496 0.1157 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 1 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 7 1 -0.00 -0.01 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 -0.02 0.00 -0.04 0.01 -0.00 0.01 0.00 -0.00 0.00 9 1 0.01 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 10 6 -0.02 0.01 0.12 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 0.01 -0.00 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 12 6 -0.01 0.01 0.08 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.02 -0.01 -0.11 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 0.01 -0.01 -0.05 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.02 -0.01 -0.09 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.07 0.02 0.34 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 -0.13 0.05 0.70 -0.00 0.00 0.00 0.00 0.00 -0.00 18 1 -0.10 0.04 0.51 0.00 0.00 0.00 -0.00 0.00 0.00 19 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 0.03 -0.01 -0.17 -0.01 -0.00 0.02 -0.00 0.00 0.01 21 6 -0.01 -0.02 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 1 -0.03 -0.02 -0.05 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 23 1 -0.02 -0.03 -0.04 -0.00 -0.00 -0.01 -0.00 0.00 0.00 24 1 -0.02 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.03 -0.05 0.01 0.01 -0.01 0.00 27 6 0.00 0.00 0.00 0.03 -0.05 0.01 0.01 -0.01 0.00 28 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.03 0.05 -0.01 -0.01 0.01 -0.00 30 6 -0.00 -0.00 0.00 -0.03 0.05 -0.01 -0.00 0.01 -0.00 31 1 -0.00 0.00 -0.00 0.17 -0.30 0.07 0.03 -0.05 0.02 32 1 -0.00 0.01 -0.00 0.17 -0.31 0.07 0.04 -0.07 0.02 33 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 34 1 -0.00 0.00 0.00 -0.18 0.31 -0.07 -0.04 0.06 -0.01 35 1 0.00 -0.01 -0.00 -0.18 0.30 -0.07 -0.04 0.07 -0.02 36 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 37 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.02 -0.03 38 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.03 -0.04 39 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 40 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.06 0.03 0.03 41 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 0.03 0.03 42 1 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.37 -0.19 -0.21 43 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.40 -0.21 -0.23 44 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.02 45 1 0.01 0.00 0.00 0.01 0.00 0.00 0.42 0.21 0.24 46 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.33 0.17 0.19 47 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 48 6 0.00 -0.00 -0.00 0.02 -0.04 -0.03 -0.00 0.01 0.01 49 6 -0.00 0.00 0.00 0.02 -0.03 -0.03 -0.01 0.01 0.01 50 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 51 6 -0.00 0.00 0.00 -0.02 0.04 0.03 0.01 -0.01 -0.01 52 6 0.00 -0.00 -0.00 -0.02 0.04 0.03 0.00 -0.01 -0.01 53 1 -0.00 0.00 -0.00 0.12 -0.23 -0.22 -0.03 0.05 0.05 54 1 -0.00 0.01 0.01 0.13 -0.24 -0.21 -0.04 0.07 0.06 55 1 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 56 1 -0.00 0.00 0.00 -0.14 0.25 0.21 0.04 -0.06 -0.05 57 1 0.00 -0.00 -0.00 -0.12 0.21 0.19 0.03 -0.06 -0.05 64 65 66 A A A Frequencies -- 866.8427 900.8894 912.1580 Red. masses -- 1.2463 2.1471 2.4574 Frc consts -- 0.5518 1.0267 1.2047 IR Inten -- 1.4523 7.5195 83.0273 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 2 8 -0.00 -0.00 0.00 -0.05 -0.04 0.04 -0.04 0.20 -0.05 3 6 0.00 0.00 -0.00 0.19 0.05 -0.04 0.07 -0.14 0.11 4 6 -0.00 0.00 0.00 -0.08 0.02 0.00 0.02 -0.01 -0.00 5 6 -0.00 0.00 0.00 -0.03 -0.02 0.07 -0.01 -0.01 -0.01 6 1 -0.00 0.00 -0.01 0.12 0.07 -0.06 0.05 0.02 0.02 7 1 0.00 -0.00 0.00 0.03 0.07 -0.20 -0.02 0.05 -0.10 8 1 0.00 -0.00 0.01 0.22 -0.07 0.34 0.04 0.01 0.04 9 1 0.01 -0.01 -0.01 -0.03 0.06 -0.17 -0.03 0.06 -0.06 10 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.01 0.02 11 6 -0.00 -0.00 0.01 -0.06 -0.06 0.01 -0.00 -0.02 -0.08 12 6 -0.00 -0.00 -0.00 -0.07 -0.10 -0.01 -0.02 -0.03 0.01 13 6 0.00 -0.00 0.00 0.05 -0.00 0.00 0.01 -0.00 0.05 14 6 0.00 -0.00 -0.00 -0.03 0.06 -0.02 -0.03 0.03 -0.00 15 6 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.02 -0.04 16 1 0.00 0.00 0.00 0.02 0.02 -0.05 -0.06 0.05 0.24 17 1 -0.00 -0.00 0.00 -0.12 0.02 -0.01 -0.07 0.01 -0.03 18 1 0.00 0.00 0.00 0.04 0.04 0.07 0.07 -0.04 -0.25 19 35 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 20 1 0.01 -0.00 -0.03 -0.06 -0.08 -0.09 -0.11 0.02 0.45 21 6 0.00 0.00 0.00 0.09 0.01 -0.04 0.02 -0.11 -0.01 22 1 -0.00 -0.00 -0.00 -0.24 -0.24 -0.41 -0.05 0.22 0.13 23 1 0.00 0.00 0.00 -0.18 -0.06 0.02 -0.13 -0.20 -0.55 24 1 0.00 -0.00 0.00 -0.03 0.17 0.48 0.01 0.23 0.09 25 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 26 6 -0.03 0.05 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.02 0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.03 -0.05 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 30 6 0.02 -0.03 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 31 1 -0.14 0.25 -0.07 -0.01 0.01 -0.00 0.00 0.01 -0.00 32 1 -0.17 0.30 -0.07 -0.00 0.00 0.00 -0.02 0.03 -0.01 33 1 -0.01 0.03 -0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.00 34 1 0.16 -0.28 0.06 0.01 -0.01 0.00 0.02 -0.03 0.01 35 1 0.17 -0.28 0.07 -0.00 0.01 0.00 0.00 -0.01 0.00 36 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 37 6 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 38 6 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 39 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 40 6 0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 41 6 0.01 0.01 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.01 42 1 -0.09 -0.05 -0.05 0.01 0.01 0.01 -0.03 -0.03 -0.04 43 1 -0.10 -0.05 -0.06 -0.00 -0.00 -0.00 0.02 -0.01 0.01 44 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.05 0.02 0.04 45 1 0.10 0.05 0.06 -0.01 -0.01 -0.00 0.01 0.01 0.01 46 1 0.08 0.04 0.05 0.01 0.00 0.01 -0.05 -0.01 -0.04 47 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 48 6 0.02 -0.04 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 49 6 0.02 -0.04 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 50 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 51 6 -0.02 0.04 0.04 -0.00 -0.01 -0.00 0.00 0.01 -0.00 52 6 -0.02 0.03 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 53 1 0.12 -0.21 -0.21 0.00 0.01 0.01 0.01 -0.01 -0.01 54 1 0.14 -0.26 -0.23 -0.02 0.01 0.01 0.01 0.01 0.00 55 1 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 56 1 -0.14 0.26 0.22 0.01 -0.02 -0.02 -0.00 0.01 0.01 57 1 -0.13 0.22 0.20 0.00 -0.01 -0.01 0.01 -0.01 -0.01 67 68 69 A A A Frequencies -- 924.7896 932.2812 939.2613 Red. masses -- 1.4265 1.5159 1.3900 Frc consts -- 0.7188 0.7763 0.7225 IR Inten -- 7.2378 27.0340 4.6913 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 2 8 -0.01 0.04 -0.01 0.01 -0.06 0.01 0.00 -0.02 0.00 3 6 0.01 -0.04 0.01 -0.02 0.06 -0.01 -0.01 0.02 -0.00 4 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 5 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.01 -0.02 0.00 -0.01 0.03 -0.02 -0.00 -0.02 7 1 0.00 0.00 -0.02 -0.01 0.00 0.02 0.02 -0.03 0.04 8 1 0.00 0.01 0.01 -0.02 0.01 -0.02 -0.00 -0.01 -0.00 9 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.04 -0.04 0.00 10 6 0.01 -0.01 -0.05 -0.02 0.01 0.07 -0.01 0.00 0.03 11 6 0.00 -0.00 -0.02 0.03 -0.02 -0.14 0.01 -0.01 -0.06 12 6 -0.01 0.00 0.03 -0.01 0.01 0.04 -0.00 0.00 0.02 13 6 0.02 -0.01 -0.12 -0.01 0.00 -0.01 -0.00 0.00 -0.00 14 6 -0.01 0.01 0.02 0.00 -0.01 0.02 0.00 -0.00 0.01 15 6 -0.02 0.01 0.11 0.01 -0.00 -0.01 0.00 -0.00 -0.00 16 1 0.12 -0.04 -0.64 0.00 -0.00 0.01 0.00 0.00 0.01 17 1 0.02 -0.01 -0.15 0.03 -0.01 -0.07 0.01 -0.00 -0.04 18 1 -0.13 0.04 0.67 -0.01 0.02 0.02 -0.01 0.01 0.01 19 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 -0.03 0.01 0.13 -0.14 0.07 0.79 -0.07 0.03 0.37 21 6 0.00 -0.02 0.02 -0.00 0.02 -0.03 0.00 0.01 -0.01 22 1 0.02 0.08 0.09 -0.03 -0.10 -0.11 -0.02 -0.04 -0.05 23 1 -0.01 -0.03 -0.11 0.01 0.04 0.14 -0.00 0.01 0.04 24 1 0.01 0.04 -0.02 -0.01 -0.06 0.02 -0.01 -0.02 0.01 25 6 -0.00 0.00 0.00 -0.01 0.02 -0.01 0.02 -0.04 0.01 26 6 0.00 -0.00 0.00 0.02 -0.04 0.01 -0.04 0.06 -0.01 27 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 -0.00 -0.02 0.04 -0.01 0.04 -0.07 0.01 29 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.03 -0.04 0.01 -0.03 0.07 -0.02 31 1 0.00 0.00 -0.00 -0.13 0.24 -0.06 0.22 -0.38 0.09 32 1 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.03 -0.00 33 1 -0.00 -0.00 -0.00 0.15 -0.24 0.05 -0.23 0.39 -0.10 34 1 0.00 -0.01 0.00 0.04 -0.07 0.01 -0.01 0.02 -0.01 35 1 -0.00 -0.00 -0.00 -0.13 0.22 -0.04 0.21 -0.35 0.09 36 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 0.01 37 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.02 -0.02 38 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 39 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.03 0.02 0.02 40 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.03 -0.02 -0.02 42 1 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.17 0.09 0.10 43 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.01 -0.01 44 1 0.02 0.01 0.01 -0.03 -0.02 -0.02 -0.20 -0.10 -0.11 45 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 46 1 -0.01 -0.00 -0.01 0.03 0.01 0.02 0.18 0.09 0.10 47 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 48 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.01 49 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 50 6 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.02 -0.01 51 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 52 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.02 0.02 53 1 0.00 -0.00 -0.00 -0.01 0.03 0.03 0.04 -0.09 -0.08 54 1 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.02 0.03 0.03 55 1 -0.00 0.00 0.00 0.02 -0.03 -0.03 -0.05 0.09 0.08 56 1 -0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 57 1 0.00 -0.00 -0.00 -0.02 0.03 0.03 0.05 -0.09 -0.08 70 71 72 A A A Frequencies -- 942.7639 948.6595 991.3630 Red. masses -- 1.4104 1.3512 1.2336 Frc consts -- 0.7386 0.7165 0.7143 IR Inten -- 3.5203 2.4634 22.7896 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 2 8 0.00 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.02 0.02 3 6 -0.00 0.02 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.06 -0.00 5 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.09 -0.01 6 1 -0.00 -0.00 0.01 0.02 0.00 0.02 0.23 -0.00 0.47 7 1 0.00 -0.00 0.01 -0.02 0.02 -0.03 -0.18 0.24 -0.24 8 1 -0.00 0.00 -0.00 0.01 0.01 0.01 0.00 0.21 0.02 9 1 0.00 -0.00 0.00 0.01 0.01 -0.03 -0.35 0.49 -0.17 10 6 -0.01 0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 0.01 -0.00 -0.03 -0.00 0.00 0.01 -0.00 0.00 0.01 12 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 14 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.03 15 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 16 1 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.03 0.01 0.10 17 1 0.01 -0.00 -0.02 0.00 0.00 0.00 0.03 -0.02 -0.17 18 1 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.02 0.01 0.10 19 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.03 0.02 0.19 0.01 -0.00 -0.05 0.00 -0.00 -0.03 21 6 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 22 1 -0.01 -0.05 -0.05 0.01 0.00 0.01 0.02 0.02 0.04 23 1 0.00 0.02 0.07 0.01 0.00 -0.00 0.03 0.02 0.02 24 1 -0.01 -0.03 0.01 0.00 -0.01 -0.02 -0.00 -0.03 -0.06 25 6 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.00 -0.02 -0.01 26 6 -0.02 0.03 -0.00 0.02 -0.02 0.00 -0.01 0.01 -0.00 27 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 28 6 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 -0.01 -0.00 29 6 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 30 6 -0.02 0.03 -0.01 0.01 -0.02 0.00 0.01 0.00 0.00 31 1 0.09 -0.16 0.04 -0.06 0.10 -0.05 -0.00 0.02 0.01 32 1 -0.00 0.01 -0.00 -0.02 0.04 -0.01 0.03 -0.06 0.02 33 1 -0.09 0.17 -0.04 0.07 -0.12 0.04 -0.04 0.05 -0.01 34 1 -0.00 -0.01 -0.01 0.02 -0.03 0.00 0.00 0.02 0.01 35 1 0.09 -0.15 0.04 -0.06 0.11 -0.03 0.03 -0.06 0.01 36 6 -0.04 -0.02 -0.03 0.00 0.00 0.00 0.01 -0.00 0.00 37 6 0.07 0.04 0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 38 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 39 6 -0.08 -0.04 -0.05 -0.00 -0.00 -0.00 0.00 0.01 -0.00 40 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 6 0.07 0.04 0.04 0.00 0.00 0.00 -0.01 -0.00 0.00 42 1 -0.38 -0.20 -0.22 -0.02 -0.01 -0.01 0.01 0.01 0.02 43 1 0.04 0.02 0.02 0.00 -0.00 0.00 -0.01 0.00 -0.00 44 1 0.45 0.23 0.25 0.02 0.01 0.01 -0.01 -0.00 -0.01 45 1 -0.04 -0.03 -0.03 -0.01 -0.00 -0.00 0.02 0.01 0.01 46 1 -0.39 -0.20 -0.23 -0.02 -0.01 -0.01 -0.00 -0.01 -0.00 47 6 0.00 -0.00 -0.00 0.02 -0.03 -0.03 -0.01 0.00 0.00 48 6 -0.00 0.00 0.00 -0.04 0.06 0.06 -0.01 0.01 0.01 49 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.01 50 6 0.00 -0.00 -0.00 0.04 -0.07 -0.06 0.00 -0.00 0.00 51 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.02 0.01 52 6 -0.00 0.01 0.00 -0.03 0.06 0.06 0.01 -0.02 -0.02 53 1 0.01 -0.02 -0.02 0.20 -0.34 -0.33 -0.06 0.07 0.08 54 1 -0.01 0.01 0.02 -0.01 0.00 0.00 0.05 -0.07 -0.07 55 1 -0.01 0.02 0.02 -0.23 0.41 0.35 0.00 -0.01 0.01 56 1 -0.00 -0.01 -0.01 0.00 0.03 0.01 -0.04 0.07 0.07 57 1 0.01 -0.02 -0.02 0.21 -0.37 -0.33 0.03 -0.07 -0.06 73 74 75 A A A Frequencies -- 994.1370 996.8050 997.7840 Red. masses -- 1.3818 1.3340 1.3874 Frc consts -- 0.8046 0.7810 0.8138 IR Inten -- 2.1536 2.3014 0.1706 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.02 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 6 1 -0.05 -0.00 -0.09 0.06 0.00 0.10 -0.01 0.00 -0.01 7 1 0.04 -0.05 0.06 -0.04 0.06 -0.06 0.00 -0.01 0.00 8 1 -0.01 -0.04 -0.01 -0.00 0.06 0.01 0.00 -0.01 0.00 9 1 0.05 -0.09 0.05 -0.09 0.12 -0.03 0.01 -0.01 0.00 10 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 11 6 0.00 -0.00 -0.01 0.01 -0.01 -0.02 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.02 0.00 0.06 0.00 0.00 0.00 14 6 -0.00 -0.00 0.00 0.03 -0.01 -0.12 0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.02 0.01 0.09 -0.00 -0.00 0.00 16 1 0.00 0.00 0.00 0.09 -0.03 -0.51 0.00 -0.00 -0.00 17 1 -0.00 -0.00 -0.00 -0.13 0.05 0.68 -0.00 0.00 0.01 18 1 -0.00 0.00 -0.00 0.07 -0.03 -0.36 0.00 0.00 -0.00 19 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 1 -0.01 0.00 0.04 -0.02 0.00 0.10 -0.00 0.00 0.01 21 6 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 22 1 -0.01 -0.01 -0.02 0.01 0.01 0.02 -0.00 -0.00 -0.00 23 1 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 24 1 -0.00 0.01 0.03 0.00 -0.01 -0.01 -0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.04 0.07 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.04 -0.07 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 28 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 29 6 -0.04 0.07 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 0.04 -0.07 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 -0.22 0.39 -0.10 0.01 -0.01 0.01 -0.01 0.01 -0.01 32 1 0.22 -0.37 0.09 0.00 -0.01 0.00 0.01 -0.01 0.00 33 1 0.00 0.00 -0.00 -0.02 0.02 -0.01 0.00 -0.00 0.00 34 1 -0.22 0.37 -0.09 0.01 -0.02 0.01 -0.01 0.01 -0.00 35 1 0.23 -0.37 0.10 -0.00 0.00 0.00 0.01 -0.01 0.00 36 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.08 0.04 0.04 38 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 -0.03 -0.04 39 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 40 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.08 0.04 0.04 41 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.04 -0.04 42 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.42 0.22 0.24 43 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.40 -0.21 -0.23 44 1 0.01 0.00 0.01 -0.00 0.00 -0.00 0.07 0.03 0.04 45 1 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.30 0.16 0.17 46 1 0.00 0.01 0.01 0.00 -0.00 0.00 -0.41 -0.20 -0.24 47 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 48 6 -0.01 0.03 0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 49 6 0.01 -0.02 -0.02 0.01 -0.01 -0.01 -0.00 0.00 0.00 50 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.02 0.02 0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 52 6 0.01 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 0.00 0.00 53 1 -0.06 0.11 0.11 -0.04 0.05 0.05 0.01 -0.01 -0.02 54 1 0.08 -0.14 -0.12 0.03 -0.05 -0.04 -0.01 0.01 0.01 55 1 -0.02 0.04 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 56 1 -0.06 0.10 0.08 -0.03 0.04 0.04 0.01 -0.01 -0.01 57 1 0.07 -0.13 -0.12 0.03 -0.05 -0.05 -0.01 0.01 0.01 76 77 78 A A A Frequencies -- 999.9541 1010.4178 1012.0194 Red. masses -- 1.3801 1.3075 1.3379 Frc consts -- 0.8131 0.7865 0.8073 IR Inten -- 1.3108 0.1773 0.1505 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 8 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 1 0.07 0.01 0.10 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 7 1 -0.04 0.07 -0.08 0.00 -0.00 0.01 0.00 -0.01 0.01 8 1 0.02 0.05 0.03 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 9 1 -0.04 0.11 -0.09 -0.00 -0.01 0.01 0.01 -0.02 0.01 10 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 0.01 -0.00 -0.06 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 17 1 -0.01 0.00 0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 18 1 0.01 0.00 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 19 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 21 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 1 0.02 0.02 0.03 -0.00 -0.01 -0.01 0.00 0.00 0.00 23 1 0.01 -0.00 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.00 24 1 0.00 -0.01 -0.05 -0.00 -0.00 0.01 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.01 0.03 -0.01 0.00 -0.00 0.00 0.04 -0.03 -0.01 27 6 0.02 -0.03 0.01 -0.00 0.00 -0.00 -0.04 0.07 -0.02 28 6 -0.00 0.01 0.01 0.00 -0.01 0.00 0.05 -0.07 0.05 29 6 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.04 0.07 -0.02 30 6 0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.00 31 1 -0.10 0.16 -0.06 -0.01 0.01 -0.00 -0.15 0.22 -0.06 32 1 0.06 -0.11 0.03 0.01 -0.02 0.01 0.23 -0.42 0.10 33 1 0.04 -0.04 0.02 -0.02 0.03 -0.01 -0.26 0.47 -0.08 34 1 -0.10 0.19 -0.05 0.01 -0.03 0.01 0.24 -0.41 0.10 35 1 0.11 -0.17 0.04 -0.01 0.01 -0.00 -0.12 0.22 -0.08 36 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 37 6 -0.00 -0.00 -0.00 0.04 0.03 0.03 -0.01 0.00 0.00 38 6 0.00 0.00 -0.00 -0.07 -0.04 -0.04 0.01 0.00 0.00 39 6 0.00 0.01 -0.00 0.07 0.03 0.04 -0.00 -0.01 -0.00 40 6 -0.01 -0.00 -0.00 -0.06 -0.03 -0.03 0.00 0.00 0.00 41 6 0.00 0.00 0.01 0.03 0.02 0.01 -0.00 -0.00 -0.00 42 1 -0.02 -0.01 -0.01 -0.19 -0.10 -0.12 0.01 0.01 0.00 43 1 0.02 0.02 0.01 0.35 0.19 0.20 -0.02 -0.01 -0.01 44 1 -0.02 -0.00 -0.01 -0.41 -0.22 -0.24 0.03 0.01 0.02 45 1 0.00 -0.00 -0.00 0.43 0.22 0.25 -0.03 -0.02 -0.02 46 1 0.02 0.00 0.01 -0.30 -0.14 -0.17 0.02 0.01 0.02 47 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 48 6 0.04 -0.05 -0.06 0.00 -0.00 0.00 0.01 -0.00 -0.01 49 6 -0.03 0.06 0.05 -0.00 0.00 0.00 -0.01 0.02 0.01 50 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.02 -0.02 51 6 0.03 -0.05 -0.05 -0.00 0.00 0.00 -0.00 0.01 0.01 52 6 -0.02 0.06 0.06 0.00 -0.00 -0.00 0.01 -0.00 0.01 53 1 0.20 -0.30 -0.30 -0.01 0.02 0.01 0.01 0.01 0.01 54 1 -0.15 0.27 0.24 0.02 -0.03 -0.02 0.03 -0.05 -0.04 55 1 -0.03 0.01 0.01 -0.01 0.02 0.03 -0.06 0.09 0.07 56 1 0.18 -0.28 -0.24 0.01 -0.02 -0.02 0.06 -0.10 -0.08 57 1 -0.17 0.32 0.28 0.00 0.00 0.00 -0.04 0.07 0.05 79 80 81 A A A Frequencies -- 1014.2071 1014.4211 1016.4604 Red. masses -- 1.4328 5.5103 6.0281 Frc consts -- 0.8683 3.3409 3.6695 IR Inten -- 0.5249 8.4389 3.1557 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 2 8 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.02 -0.00 3 6 0.00 -0.02 -0.01 0.00 -0.04 -0.03 0.00 -0.00 0.00 4 6 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 5 6 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.00 6 1 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 7 1 0.00 -0.01 0.03 0.00 -0.01 0.05 -0.00 -0.01 0.02 8 1 -0.02 0.00 -0.03 -0.02 0.00 -0.02 -0.02 0.01 -0.04 9 1 -0.05 0.01 0.05 -0.06 0.02 0.04 -0.01 -0.01 0.03 10 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.00 0.00 -0.00 11 6 0.01 -0.03 0.01 0.13 -0.32 0.05 -0.01 0.03 -0.01 12 6 0.00 0.01 -0.00 0.03 0.08 -0.00 -0.00 -0.01 0.00 13 6 -0.03 -0.00 -0.01 -0.30 -0.02 -0.06 0.03 0.00 0.01 14 6 0.00 -0.01 0.00 0.02 -0.06 0.01 -0.00 0.01 -0.00 15 6 0.02 0.03 -0.00 0.16 0.34 0.00 -0.02 -0.03 0.00 16 1 0.01 0.04 0.00 0.09 0.39 0.03 -0.01 -0.04 -0.01 17 1 -0.01 -0.01 -0.00 -0.09 -0.12 -0.03 0.01 0.01 0.01 18 1 -0.03 -0.01 -0.00 -0.31 -0.03 -0.05 0.03 0.00 0.00 19 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.00 -0.04 -0.00 0.01 -0.41 0.00 -0.00 0.04 0.02 21 6 0.01 0.01 0.01 0.02 0.02 0.01 0.01 -0.01 0.00 22 1 -0.01 -0.01 -0.02 -0.03 -0.03 -0.05 -0.01 0.01 -0.00 23 1 -0.01 0.00 0.02 -0.03 0.01 0.05 -0.01 -0.01 -0.03 24 1 -0.00 0.01 0.05 -0.00 0.04 0.11 0.00 0.02 0.02 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 26 6 -0.03 -0.01 0.03 0.06 0.02 -0.07 0.08 0.03 -0.10 27 6 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 6 -0.02 -0.00 -0.04 0.02 0.03 0.09 0.03 0.04 0.12 29 6 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 30 6 0.03 0.03 0.01 -0.08 -0.05 -0.02 -0.10 -0.07 -0.02 31 1 0.07 -0.05 0.04 -0.08 -0.05 -0.01 -0.14 -0.02 -0.04 32 1 -0.05 0.09 -0.02 -0.00 -0.02 -0.00 0.01 -0.05 0.01 33 1 0.03 -0.09 -0.02 0.01 0.05 0.09 0.02 0.07 0.12 34 1 -0.03 0.05 -0.00 0.02 -0.01 -0.00 0.00 0.01 -0.02 35 1 -0.02 -0.03 0.03 0.05 0.03 -0.09 0.10 0.01 -0.09 36 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.03 0.02 37 6 0.01 -0.01 -0.01 -0.03 0.03 0.03 0.14 -0.13 -0.12 38 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 39 6 -0.01 0.01 -0.01 0.01 -0.05 0.02 -0.05 0.20 -0.07 40 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 41 6 -0.01 -0.00 0.01 0.02 0.02 -0.05 -0.07 -0.07 0.20 42 1 0.01 0.01 0.02 0.02 0.01 -0.05 -0.13 -0.05 0.19 43 1 -0.02 -0.01 -0.01 0.01 0.00 -0.00 0.02 0.02 0.04 44 1 0.01 0.02 0.01 0.01 -0.05 0.01 -0.10 0.19 -0.09 45 1 -0.02 -0.01 -0.01 0.01 0.00 0.01 0.03 0.03 -0.00 46 1 0.02 0.00 0.00 -0.04 0.03 0.03 0.14 -0.13 -0.15 47 6 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.00 48 6 0.01 -0.05 -0.01 -0.01 -0.02 0.03 -0.10 -0.20 0.18 49 6 -0.03 0.06 0.05 0.01 -0.01 -0.01 0.01 0.00 -0.01 50 6 0.07 -0.05 -0.05 0.02 0.03 0.02 0.25 0.12 0.05 51 6 -0.03 0.06 0.04 0.01 -0.02 -0.01 0.01 -0.02 -0.01 52 6 -0.01 -0.02 -0.05 -0.02 0.02 -0.02 -0.17 0.11 -0.21 53 1 -0.13 0.19 0.16 0.01 -0.04 -0.08 -0.11 0.13 -0.26 54 1 0.18 -0.31 -0.28 -0.05 0.10 0.08 -0.03 0.08 0.06 55 1 -0.18 0.38 0.33 0.09 -0.09 -0.08 0.30 0.05 -0.01 56 1 0.19 -0.35 -0.29 -0.05 0.09 0.07 -0.01 0.04 0.03 57 1 -0.12 0.18 0.20 0.02 -0.07 -0.02 -0.03 -0.25 0.18 82 83 84 A A A Frequencies -- 1016.8965 1019.0894 1035.7452 Red. masses -- 5.7265 4.3500 1.8624 Frc consts -- 3.4889 2.6617 1.1772 IR Inten -- 2.6397 1.4843 18.8858 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 2 8 -0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.00 3 6 0.00 0.01 0.02 -0.00 0.01 0.01 0.01 0.14 0.11 4 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.07 0.01 0.02 5 6 -0.02 0.01 0.00 -0.01 0.00 -0.00 -0.09 -0.01 -0.00 6 1 -0.01 0.02 -0.07 0.00 0.01 -0.01 0.10 0.10 -0.17 7 1 0.02 -0.01 -0.03 0.00 0.01 -0.02 0.03 0.07 -0.32 8 1 0.04 -0.04 0.06 0.02 -0.00 0.02 0.20 -0.07 0.30 9 1 0.09 -0.06 -0.04 0.01 0.00 -0.01 0.39 -0.10 -0.34 10 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.00 11 6 0.03 -0.09 0.02 -0.01 0.03 -0.01 0.01 -0.04 0.01 12 6 0.00 0.02 -0.00 -0.00 -0.01 0.00 -0.03 -0.03 -0.00 13 6 -0.08 -0.00 -0.02 0.03 0.00 0.01 -0.02 0.01 -0.01 14 6 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 15 6 0.04 0.09 -0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 16 1 0.02 0.10 0.02 -0.01 -0.04 -0.01 0.00 0.02 -0.00 17 1 -0.02 -0.03 -0.02 0.01 0.01 0.01 0.01 0.01 0.00 18 1 -0.09 -0.00 -0.01 0.03 0.01 -0.00 -0.02 0.07 -0.01 19 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.01 -0.12 -0.05 -0.00 0.04 0.05 0.01 -0.05 -0.02 21 6 -0.01 -0.02 -0.01 -0.00 -0.01 -0.01 -0.08 -0.07 -0.05 22 1 0.01 0.03 0.03 0.00 0.00 0.00 0.12 0.11 0.18 23 1 0.00 -0.02 -0.06 0.00 -0.01 -0.02 0.11 -0.03 -0.17 24 1 0.00 0.01 -0.04 -0.00 -0.00 -0.02 -0.00 -0.12 -0.41 25 6 -0.00 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 26 6 -0.08 -0.04 0.11 0.15 0.06 -0.20 0.00 0.00 0.00 27 6 -0.01 0.01 -0.00 0.02 -0.02 0.00 -0.01 -0.01 0.00 28 6 -0.02 -0.06 -0.13 0.04 0.11 0.24 0.00 0.00 -0.01 29 6 -0.00 0.01 -0.01 0.01 -0.03 0.01 0.01 0.00 -0.00 30 6 0.12 0.07 0.03 -0.23 -0.11 -0.05 -0.01 -0.00 0.00 31 1 0.09 0.14 0.00 -0.13 -0.30 0.03 0.00 -0.02 0.02 32 1 0.05 -0.05 0.01 -0.12 0.15 -0.05 0.01 0.02 0.01 33 1 -0.07 0.01 -0.16 0.13 -0.06 0.29 0.01 -0.00 -0.01 34 1 0.03 -0.08 0.03 -0.05 0.13 -0.04 -0.01 -0.00 0.01 35 1 -0.13 0.02 0.10 0.20 -0.02 -0.19 0.02 0.01 0.02 36 6 0.01 -0.05 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 37 6 0.19 -0.17 -0.15 0.04 -0.04 -0.03 -0.01 0.01 0.01 38 6 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.01 39 6 -0.07 0.26 -0.10 -0.02 0.06 -0.02 0.00 -0.01 0.00 40 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 41 6 -0.10 -0.09 0.26 -0.02 -0.02 0.06 0.00 0.00 -0.01 42 1 -0.15 -0.06 0.26 -0.04 -0.02 0.05 0.01 -0.00 -0.01 43 1 0.01 0.01 0.04 0.01 0.00 0.01 -0.01 0.01 0.01 44 1 -0.12 0.26 -0.12 -0.03 0.06 -0.03 0.01 -0.01 -0.01 45 1 0.04 0.04 -0.00 0.01 0.00 -0.00 0.01 -0.01 -0.01 46 1 0.15 -0.19 -0.21 0.04 -0.04 -0.04 -0.01 0.01 0.01 47 6 0.02 0.01 0.00 0.02 0.02 0.01 0.02 0.01 0.00 48 6 0.05 0.12 -0.09 0.06 0.12 -0.11 -0.00 -0.02 0.03 49 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.02 0.02 -0.03 50 6 -0.15 -0.05 -0.01 -0.12 -0.09 -0.04 0.01 0.00 -0.01 51 6 0.00 -0.01 -0.00 -0.01 0.04 0.03 -0.02 -0.02 0.04 52 6 0.09 -0.05 0.12 0.10 -0.09 0.10 -0.00 0.00 -0.03 53 1 0.11 -0.10 0.09 -0.05 0.07 0.31 -0.01 0.16 0.05 54 1 -0.02 0.03 0.04 0.11 -0.20 -0.17 0.05 -0.10 -0.00 55 1 -0.12 -0.12 -0.08 -0.23 0.08 0.12 -0.01 0.04 0.00 56 1 -0.05 0.08 0.06 0.03 -0.12 -0.09 0.03 0.04 -0.06 57 1 0.06 0.07 -0.16 -0.00 0.18 -0.07 0.02 -0.02 0.04 85 86 87 A A A Frequencies -- 1043.8603 1045.1872 1046.6594 Red. masses -- 3.5537 3.2009 2.9767 Frc consts -- 2.2815 2.0602 1.9213 IR Inten -- 2.4489 0.6865 4.0757 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.02 0.01 0.02 0.00 0.00 0.00 0.01 0.02 2 8 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 3 6 -0.00 -0.01 -0.01 0.01 0.04 0.03 0.00 0.01 0.01 4 6 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.01 0.00 5 6 0.00 -0.00 0.00 -0.03 0.01 -0.01 -0.01 0.01 -0.00 6 1 0.01 -0.00 0.03 0.01 0.03 -0.08 -0.01 0.01 -0.05 7 1 -0.01 0.01 0.00 0.02 0.01 -0.09 0.01 -0.01 -0.01 8 1 -0.01 0.01 -0.01 0.06 -0.03 0.08 0.02 -0.02 0.02 9 1 -0.03 0.02 0.01 0.12 -0.05 -0.08 0.04 -0.03 -0.01 10 6 -0.00 -0.00 0.00 0.01 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 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 13 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 18 1 0.00 -0.01 0.00 -0.01 0.02 -0.00 -0.00 0.01 -0.00 19 35 -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 -0.01 -0.00 0.01 -0.00 -0.00 21 6 0.00 0.00 0.01 -0.03 -0.02 -0.02 -0.00 -0.01 -0.00 22 1 0.00 0.00 0.01 0.04 0.01 0.04 0.01 0.01 0.01 23 1 0.00 0.01 0.01 0.03 0.00 -0.02 0.01 -0.00 -0.01 24 1 0.00 0.00 0.00 -0.00 -0.05 -0.12 -0.00 -0.01 -0.02 25 6 -0.01 -0.01 -0.03 0.01 0.01 0.01 -0.03 -0.04 -0.10 26 6 -0.02 -0.01 -0.00 -0.00 0.00 0.01 -0.09 -0.05 0.00 27 6 0.05 0.03 -0.00 -0.01 -0.01 -0.00 0.22 0.12 -0.03 28 6 0.00 0.00 0.02 0.00 0.00 -0.00 0.02 0.03 0.09 29 6 -0.04 -0.02 0.03 0.00 0.00 -0.00 -0.19 -0.08 0.14 30 6 0.02 0.01 -0.01 -0.01 -0.01 -0.00 0.08 0.03 -0.07 31 1 0.03 0.00 -0.06 -0.01 0.01 -0.02 0.14 -0.01 -0.34 32 1 -0.09 -0.05 -0.01 0.02 0.01 0.01 -0.42 -0.25 -0.07 33 1 -0.01 0.00 0.02 0.02 0.01 -0.01 0.02 0.04 0.10 34 1 0.07 0.02 -0.06 -0.01 -0.01 -0.01 0.31 0.10 -0.38 35 1 -0.05 -0.04 -0.04 0.01 0.01 0.02 -0.25 -0.20 -0.17 36 6 -0.04 0.14 -0.05 -0.02 0.06 -0.02 0.00 -0.02 0.01 37 6 0.04 0.02 -0.09 0.02 0.01 -0.03 -0.00 -0.00 0.01 38 6 -0.11 -0.04 0.23 -0.05 -0.02 0.10 0.02 0.01 -0.04 39 6 0.02 -0.07 0.03 0.01 -0.03 0.01 -0.00 0.01 -0.00 40 6 0.16 -0.11 -0.18 0.06 -0.04 -0.08 -0.03 0.02 0.03 41 6 -0.06 0.03 0.06 -0.02 0.02 0.03 0.01 -0.00 -0.01 42 1 -0.17 0.24 0.08 -0.08 0.09 0.03 0.01 -0.03 -0.02 43 1 0.18 0.11 -0.40 0.08 0.06 -0.18 -0.02 -0.02 0.07 44 1 0.03 -0.08 0.04 0.02 -0.04 0.01 -0.01 0.02 0.00 45 1 -0.27 0.21 0.28 -0.11 0.10 0.12 0.05 -0.03 -0.05 46 1 0.05 0.19 -0.25 0.00 0.09 -0.12 -0.01 -0.04 0.04 47 6 0.06 0.02 0.01 -0.12 -0.05 -0.01 -0.00 -0.00 -0.00 48 6 0.02 -0.01 0.03 -0.05 0.03 -0.06 -0.01 0.01 -0.01 49 6 -0.05 0.05 -0.09 0.09 -0.11 0.19 0.00 -0.01 0.02 50 6 -0.04 -0.02 -0.01 0.09 0.03 0.02 0.02 0.00 0.00 51 6 -0.01 -0.07 0.08 0.02 0.17 -0.18 0.00 0.02 -0.02 52 6 0.01 0.03 -0.03 -0.02 -0.06 0.05 -0.01 -0.01 0.00 53 1 0.08 0.11 -0.04 -0.20 -0.22 0.11 -0.05 -0.03 0.03 54 1 0.12 -0.08 0.15 -0.25 0.16 -0.34 -0.03 0.01 -0.04 55 1 -0.05 -0.02 0.00 0.11 0.04 0.03 0.02 -0.00 0.02 56 1 0.05 0.13 -0.14 -0.13 -0.31 0.29 -0.03 -0.04 0.03 57 1 0.13 0.01 0.10 -0.25 0.00 -0.19 -0.03 -0.00 -0.03 88 89 90 A A A Frequencies -- 1078.1222 1079.8681 1089.4870 Red. masses -- 3.0943 2.3573 2.0603 Frc consts -- 2.1191 1.6196 1.4409 IR Inten -- 32.1443 86.6502 11.6993 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.00 -0.00 0.00 2 8 0.02 0.04 -0.05 -0.02 0.02 -0.01 0.00 0.02 -0.02 3 6 0.01 0.06 0.13 0.05 -0.14 -0.05 0.03 -0.05 0.03 4 6 0.01 -0.10 0.26 0.04 0.01 -0.05 0.07 -0.04 0.09 5 6 -0.02 0.01 -0.18 -0.03 0.01 0.04 -0.06 0.02 -0.04 6 1 -0.06 -0.03 0.10 0.02 0.05 -0.16 0.01 0.06 -0.15 7 1 -0.17 0.12 -0.13 0.08 -0.04 -0.05 0.00 0.03 -0.18 8 1 -0.19 0.17 -0.34 0.12 -0.10 0.18 0.06 -0.04 0.08 9 1 -0.16 -0.02 0.42 -0.05 0.08 -0.03 -0.04 0.05 0.09 10 6 0.06 0.01 -0.02 0.10 -0.04 0.06 0.02 -0.03 0.01 11 6 0.03 -0.00 0.02 0.00 0.06 -0.02 -0.08 -0.02 -0.02 12 6 -0.05 -0.11 -0.00 -0.03 -0.10 0.00 0.05 0.15 -0.00 13 6 -0.06 -0.01 -0.01 -0.06 -0.07 -0.01 0.12 -0.01 0.02 14 6 -0.02 0.08 -0.01 -0.07 0.14 -0.02 -0.01 -0.08 0.00 15 6 0.03 -0.01 0.01 0.08 0.02 0.01 -0.02 0.05 -0.01 16 1 0.11 -0.05 -0.02 0.29 -0.10 0.08 -0.16 0.12 -0.03 17 1 0.10 0.16 0.01 -0.05 0.17 -0.01 -0.36 -0.29 -0.05 18 1 -0.07 -0.01 -0.01 -0.07 -0.40 0.01 0.13 -0.06 0.03 19 35 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 20 1 0.18 0.06 -0.03 0.01 0.08 0.05 -0.53 -0.26 -0.06 21 6 0.02 0.03 -0.11 -0.09 0.08 0.01 -0.02 0.06 -0.04 22 1 -0.07 -0.26 -0.33 0.18 -0.09 0.10 0.04 -0.16 -0.11 23 1 -0.04 0.02 0.17 0.19 0.19 0.38 0.06 0.10 0.26 24 1 -0.02 -0.13 0.04 -0.02 -0.28 -0.29 -0.02 -0.17 -0.07 25 6 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 26 6 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 29 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 31 1 0.00 -0.01 0.02 0.00 0.01 0.01 -0.00 -0.01 0.00 32 1 0.01 0.01 0.01 -0.01 -0.02 -0.03 0.00 0.00 0.01 33 1 -0.01 -0.00 -0.01 -0.03 -0.02 0.02 0.00 0.00 -0.00 34 1 -0.01 0.01 0.02 -0.00 0.01 0.01 0.00 0.00 0.00 35 1 0.02 -0.01 0.01 -0.02 -0.03 -0.03 0.01 0.00 0.01 36 6 0.01 -0.02 0.01 -0.01 0.03 -0.00 -0.01 0.03 -0.00 37 6 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 38 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 39 6 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.00 40 6 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.01 0.00 41 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.01 42 1 -0.00 0.01 0.01 0.02 -0.01 -0.01 0.02 -0.02 -0.01 43 1 -0.00 0.03 -0.02 0.01 -0.06 0.05 0.00 -0.05 0.04 44 1 0.01 -0.01 -0.01 -0.03 0.02 0.04 -0.02 0.02 0.02 45 1 -0.01 0.02 -0.00 0.02 -0.02 -0.01 0.02 -0.03 -0.00 46 1 0.02 0.04 -0.03 0.00 -0.07 0.06 0.00 -0.04 0.04 47 6 0.01 0.01 0.02 -0.03 -0.02 -0.00 -0.05 -0.02 0.00 48 6 0.01 0.01 -0.01 0.00 -0.00 0.01 0.01 0.00 0.01 49 6 -0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.01 -0.00 50 6 0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.02 -0.01 0.00 51 6 0.01 -0.00 -0.00 0.01 0.01 -0.00 0.02 0.01 -0.00 52 6 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.01 53 1 -0.05 -0.08 -0.02 0.05 0.04 -0.02 0.04 0.04 -0.03 54 1 0.03 0.02 0.04 0.04 0.01 0.02 0.09 0.02 0.04 55 1 0.01 -0.05 0.06 -0.01 -0.00 -0.01 -0.01 -0.03 0.02 56 1 -0.03 -0.01 -0.01 0.04 0.03 -0.01 0.05 0.04 -0.01 57 1 0.04 0.03 0.03 0.04 -0.01 0.02 0.08 0.00 0.05 91 92 93 A A A Frequencies -- 1091.8215 1093.2698 1097.8630 Red. masses -- 2.5872 2.4307 1.7024 Frc consts -- 1.8171 1.7118 1.2090 IR Inten -- 47.8923 34.5688 2.0064 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 -0.01 -0.00 0.01 -0.02 0.01 -0.00 0.00 -0.00 2 8 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 3 6 0.01 -0.02 -0.01 -0.01 0.03 0.00 -0.00 0.00 0.00 4 6 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.01 -0.01 5 6 -0.01 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.01 6 1 0.01 0.01 -0.03 -0.00 -0.01 0.04 0.00 -0.01 0.02 7 1 0.01 0.00 -0.03 -0.02 0.01 0.01 0.00 -0.00 0.02 8 1 0.02 -0.01 0.03 -0.02 0.02 -0.04 -0.00 0.01 -0.00 9 1 -0.02 0.02 0.00 0.02 -0.02 -0.00 0.01 -0.01 -0.02 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 -0.00 11 6 -0.02 0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 12 6 0.01 0.02 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 13 6 0.02 -0.01 0.00 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 14 6 -0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 16 1 -0.00 0.01 0.00 -0.02 -0.01 -0.01 0.01 -0.00 0.00 17 1 -0.07 -0.04 -0.01 0.09 0.04 0.01 0.01 0.01 0.00 18 1 0.02 -0.06 0.01 -0.02 0.10 -0.01 -0.01 -0.01 0.00 19 35 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.11 -0.05 -0.01 0.12 0.05 0.01 0.01 -0.00 -0.01 21 6 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.00 -0.00 0.00 22 1 0.03 -0.02 0.01 -0.02 0.03 0.01 -0.00 0.01 0.01 23 1 0.03 0.03 0.06 -0.03 -0.03 -0.08 -0.00 -0.00 -0.01 24 1 -0.00 -0.04 -0.04 0.00 0.05 0.03 0.00 0.01 -0.00 25 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.02 0.03 0.01 -0.05 26 6 0.01 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.01 0.08 27 6 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.04 -0.03 -0.02 28 6 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.05 0.02 -0.03 29 6 0.01 0.01 -0.00 -0.01 0.00 0.01 -0.03 0.00 0.07 30 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.05 -0.05 -0.06 31 1 -0.02 0.03 0.04 -0.01 -0.00 -0.02 -0.01 -0.07 -0.26 32 1 0.03 0.01 0.01 0.02 0.02 0.04 0.09 0.10 0.20 33 1 -0.05 -0.03 0.01 0.05 0.02 -0.03 0.36 0.17 -0.16 34 1 -0.01 0.01 0.07 -0.00 -0.01 -0.01 -0.02 -0.05 -0.14 35 1 0.01 -0.00 -0.01 0.02 0.03 0.04 0.16 0.17 0.27 36 6 -0.02 0.08 -0.02 -0.08 0.26 -0.09 -0.02 -0.01 0.05 37 6 0.00 -0.02 0.01 -0.02 -0.01 0.04 0.04 -0.07 -0.00 38 6 0.01 -0.02 0.00 0.02 -0.08 0.04 0.01 0.04 -0.05 39 6 -0.02 0.03 -0.00 -0.03 0.10 -0.04 -0.03 -0.00 0.05 40 6 0.02 -0.03 0.00 0.03 -0.08 0.02 0.03 -0.03 -0.02 41 6 0.01 0.00 -0.02 0.03 -0.04 -0.03 -0.00 0.06 -0.05 42 1 0.04 -0.05 -0.02 0.24 -0.34 -0.06 -0.13 0.27 -0.03 43 1 0.01 -0.12 0.10 0.01 -0.34 0.29 0.03 -0.12 0.05 44 1 -0.05 0.04 0.05 -0.02 0.10 -0.07 -0.21 0.05 0.33 45 1 0.05 -0.08 -0.01 0.22 -0.42 0.00 -0.09 0.20 -0.03 46 1 0.00 -0.12 0.11 -0.04 -0.24 0.28 0.03 -0.22 0.15 47 6 0.28 0.11 0.04 -0.07 -0.04 -0.00 -0.00 -0.02 0.01 48 6 -0.01 0.02 -0.04 0.02 0.01 0.01 0.03 0.02 -0.00 49 6 -0.10 -0.02 -0.04 0.01 0.00 -0.00 -0.02 0.01 -0.02 50 6 0.10 0.03 0.03 -0.02 -0.02 0.01 -0.00 -0.02 0.02 51 6 -0.06 -0.04 -0.00 0.02 0.02 -0.01 0.02 0.02 -0.01 52 6 -0.04 -0.04 0.03 -0.01 0.01 -0.02 -0.03 -0.00 -0.02 53 1 -0.33 -0.35 0.11 0.01 0.04 -0.02 -0.11 -0.05 0.02 54 1 -0.34 -0.03 -0.13 0.13 0.02 0.04 0.10 0.02 0.03 55 1 0.12 -0.02 0.10 -0.01 -0.06 0.06 0.02 -0.11 0.14 56 1 -0.37 -0.29 0.05 0.04 0.04 -0.01 -0.06 -0.03 -0.01 57 1 -0.28 0.04 -0.17 0.14 0.01 0.08 0.13 0.03 0.05 94 95 96 A A A Frequencies -- 1099.1959 1105.1221 1109.5534 Red. masses -- 1.7149 1.7194 2.8726 Frc consts -- 1.2208 1.2372 2.0836 IR Inten -- 3.0571 6.9037 25.6292 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.04 2 8 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 3 6 -0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.02 4 6 0.01 -0.00 0.01 0.01 0.00 -0.02 -0.00 0.01 0.01 5 6 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 -0.01 -0.01 6 1 -0.00 0.00 -0.01 0.01 0.02 -0.05 0.02 -0.01 0.05 7 1 -0.01 0.01 -0.02 0.03 -0.02 -0.01 -0.02 0.02 -0.01 8 1 0.00 0.00 -0.00 0.03 -0.03 0.05 -0.01 0.02 -0.02 9 1 0.01 0.00 0.01 0.02 -0.00 -0.04 0.01 0.00 -0.01 10 6 -0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 11 6 0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 14 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 15 6 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 16 1 -0.04 0.01 -0.01 -0.03 0.00 -0.00 -0.04 0.02 -0.01 17 1 0.04 0.00 0.01 0.03 0.01 0.01 0.00 -0.01 0.00 18 1 -0.00 0.09 -0.01 -0.00 0.06 -0.01 0.00 0.07 -0.00 19 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.07 0.03 0.01 0.06 0.02 0.02 0.02 0.00 0.01 21 6 0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 22 1 -0.02 -0.01 -0.03 0.00 0.02 0.02 0.00 -0.02 -0.02 23 1 -0.02 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.02 24 1 -0.00 0.01 0.03 0.00 0.01 -0.00 -0.00 -0.02 -0.01 25 6 -0.04 -0.02 -0.00 -0.03 -0.02 -0.01 0.09 0.13 0.31 26 6 0.01 -0.01 -0.07 0.01 -0.01 -0.05 -0.05 -0.03 0.01 27 6 0.04 0.03 0.02 0.03 0.02 0.02 -0.06 -0.05 -0.08 28 6 -0.05 -0.02 0.01 -0.04 -0.02 0.01 0.03 0.04 0.09 29 6 0.02 0.00 -0.04 0.02 0.01 -0.03 0.01 -0.02 -0.11 30 6 0.04 0.03 0.05 0.03 0.02 0.04 0.03 0.01 -0.02 31 1 -0.01 0.06 0.26 -0.02 0.06 0.19 0.12 -0.02 -0.38 32 1 -0.04 -0.05 -0.11 -0.02 -0.03 -0.07 -0.21 -0.20 -0.34 33 1 -0.29 -0.14 0.12 -0.23 -0.11 0.09 0.04 0.04 0.08 34 1 0.01 0.05 0.18 0.00 0.04 0.15 0.02 -0.08 -0.46 35 1 -0.09 -0.10 -0.18 -0.07 -0.08 -0.14 -0.28 -0.23 -0.22 36 6 -0.04 0.02 0.04 0.01 -0.03 0.01 -0.01 0.02 0.01 37 6 0.04 -0.08 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 38 6 0.01 0.03 -0.05 -0.00 0.01 -0.01 0.00 0.00 -0.01 39 6 -0.04 0.01 0.06 0.00 -0.01 0.00 -0.01 0.00 0.01 40 6 0.04 -0.05 -0.03 -0.00 0.01 -0.00 0.01 -0.01 -0.01 41 6 0.00 0.07 -0.06 -0.00 0.01 -0.00 0.00 0.01 -0.02 42 1 -0.12 0.26 -0.05 -0.02 0.04 0.01 -0.01 0.05 -0.01 43 1 0.04 -0.18 0.10 -0.00 0.03 -0.02 0.01 -0.05 0.03 44 1 -0.26 0.07 0.39 0.00 -0.01 0.01 -0.06 0.02 0.09 45 1 -0.07 0.18 -0.04 -0.02 0.04 -0.00 -0.01 0.03 -0.01 46 1 0.02 -0.31 0.21 0.01 0.02 -0.02 0.01 -0.08 0.06 47 6 -0.03 0.01 -0.02 -0.02 -0.06 0.04 0.01 0.00 0.01 48 6 -0.03 -0.03 0.01 0.09 0.07 -0.01 0.01 0.01 -0.00 49 6 0.03 -0.00 0.02 -0.05 0.01 -0.05 -0.01 0.00 -0.01 50 6 -0.01 0.02 -0.02 0.00 -0.05 0.07 0.00 -0.01 0.01 51 6 -0.01 -0.01 0.01 0.05 0.06 -0.04 0.00 0.00 -0.00 52 6 0.03 0.00 0.01 -0.10 -0.00 -0.05 -0.01 -0.00 -0.01 53 1 0.14 0.09 -0.02 -0.28 -0.19 -0.01 -0.07 -0.03 0.03 54 1 -0.06 -0.02 -0.02 0.25 0.09 0.08 0.03 0.00 0.01 55 1 -0.03 0.11 -0.15 0.07 -0.34 0.43 0.01 -0.05 0.06 56 1 0.09 0.05 0.00 -0.18 -0.09 -0.00 -0.03 -0.01 -0.01 57 1 -0.11 -0.03 -0.03 0.41 0.09 0.16 0.04 0.02 0.02 97 98 99 A A A Frequencies -- 1118.7324 1131.0470 1173.0229 Red. masses -- 2.0110 1.8107 2.6216 Frc consts -- 1.4829 1.3648 2.1253 IR Inten -- 10.8486 8.0805 17.6373 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.02 2 8 0.01 0.02 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.04 3 6 -0.02 -0.10 -0.09 0.06 -0.05 0.01 -0.04 -0.12 0.26 4 6 0.14 -0.04 0.05 -0.07 0.01 -0.04 -0.00 0.08 -0.11 5 6 -0.11 0.03 -0.00 0.05 0.00 0.01 0.04 -0.01 0.05 6 1 0.05 0.13 -0.33 -0.04 -0.05 0.09 0.01 -0.02 0.03 7 1 0.09 -0.01 -0.28 -0.00 -0.03 0.16 0.03 -0.03 0.10 8 1 0.19 -0.15 0.29 -0.06 0.02 -0.11 -0.00 0.01 0.00 9 1 -0.16 0.21 0.10 -0.06 -0.03 0.03 0.27 -0.01 -0.43 10 6 -0.10 0.03 0.00 0.13 0.01 0.03 -0.09 -0.02 -0.06 11 6 0.06 -0.01 0.01 0.06 -0.06 0.01 0.01 0.02 0.01 12 6 -0.00 -0.02 0.00 -0.08 -0.08 -0.01 0.02 0.03 0.00 13 6 -0.02 0.05 -0.01 0.04 0.08 0.00 -0.01 0.00 -0.00 14 6 0.05 -0.05 0.01 -0.01 -0.02 0.00 0.03 -0.03 0.01 15 6 -0.06 -0.03 -0.02 -0.08 0.01 -0.02 -0.02 0.00 0.01 16 1 -0.16 0.02 0.01 -0.49 0.25 -0.12 0.01 -0.02 -0.04 17 1 0.24 0.06 0.04 -0.05 -0.05 -0.01 0.11 0.02 0.02 18 1 -0.02 0.35 -0.03 0.04 0.61 -0.04 -0.01 0.02 -0.00 19 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.39 0.18 0.08 0.02 -0.09 0.01 0.25 0.14 -0.03 21 6 0.03 0.04 0.03 -0.07 0.03 -0.00 0.02 0.07 -0.12 22 1 -0.00 -0.03 -0.03 0.12 -0.04 0.09 -0.06 -0.34 -0.39 23 1 -0.01 0.04 0.14 0.12 0.09 0.13 -0.06 0.07 0.34 24 1 0.00 0.02 0.14 -0.01 -0.19 -0.24 -0.05 -0.22 0.15 25 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 26 6 -0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.01 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 0.01 0.00 0.00 0.01 30 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 31 1 0.01 -0.02 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 32 1 0.02 0.02 0.03 0.01 0.01 0.02 0.02 0.02 0.03 33 1 0.07 0.03 -0.03 0.01 0.01 -0.01 0.01 0.00 -0.01 34 1 -0.01 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 0.02 35 1 0.02 0.02 0.04 0.01 0.01 0.01 -0.01 0.01 0.00 36 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 37 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 38 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 39 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 40 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 41 6 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 42 1 0.01 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.03 -0.00 43 1 -0.00 0.03 -0.02 -0.00 0.01 -0.01 -0.00 0.02 -0.02 44 1 0.02 -0.01 -0.03 0.01 -0.00 -0.01 -0.01 0.00 0.01 45 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.04 -0.00 46 1 0.00 0.03 -0.02 -0.00 0.01 -0.01 0.00 0.03 -0.03 47 6 0.01 0.01 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 48 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 49 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 50 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 51 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 52 6 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 53 1 0.02 0.00 -0.01 0.01 -0.01 -0.00 0.02 0.04 0.01 54 1 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.05 -0.01 -0.03 55 1 0.00 0.02 -0.02 -0.00 0.01 -0.01 0.01 -0.02 0.02 56 1 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 57 1 -0.04 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 100 101 102 A A A Frequencies -- 1177.6053 1180.6066 1181.3813 Red. masses -- 1.1277 1.1349 1.1274 Frc consts -- 0.9214 0.9320 0.9271 IR Inten -- 0.5699 0.2819 0.2781 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 7 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 8 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 9 1 -0.01 0.00 0.01 0.01 -0.01 -0.00 -0.03 0.02 0.01 10 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 18 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 35 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.01 0.01 23 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 24 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 27 6 0.00 -0.00 -0.01 -0.01 0.01 0.05 0.00 -0.00 -0.01 28 6 -0.01 -0.00 0.00 0.06 0.03 -0.02 -0.00 -0.00 0.00 29 6 0.00 0.00 0.00 -0.03 -0.03 -0.03 0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.00 -0.00 -0.00 31 1 0.00 -0.00 -0.01 -0.04 0.02 0.16 0.00 -0.01 -0.01 32 1 0.02 0.02 0.02 -0.29 -0.24 -0.30 0.02 0.02 0.02 33 1 -0.04 -0.02 0.02 0.55 0.26 -0.23 -0.05 -0.02 0.02 34 1 0.01 -0.00 -0.04 -0.11 0.05 0.49 0.01 -0.01 -0.05 35 1 0.01 0.01 0.01 -0.11 -0.10 -0.11 0.01 0.01 0.01 36 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 6 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 6 0.03 -0.05 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 6 -0.04 0.01 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 6 -0.00 0.04 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 41 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.08 -0.13 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 43 1 0.01 0.34 -0.33 0.00 0.02 -0.02 -0.00 -0.03 0.03 44 1 -0.35 0.10 0.53 -0.03 0.01 0.04 0.03 -0.01 -0.05 45 1 0.26 -0.44 -0.05 0.02 -0.03 -0.00 -0.03 0.05 0.01 46 1 0.01 0.14 -0.14 0.00 0.01 -0.01 -0.00 -0.02 0.02 47 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 48 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 49 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.03 -0.01 50 6 0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.04 0.05 51 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.05 -0.01 -0.02 52 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 53 1 0.01 0.01 -0.00 0.02 0.01 -0.01 0.13 0.12 -0.04 54 1 -0.03 -0.00 -0.02 -0.05 -0.00 -0.03 -0.43 -0.03 -0.25 55 1 0.01 -0.04 0.05 0.01 -0.04 0.05 0.09 -0.39 0.50 56 1 0.03 0.03 -0.01 0.03 0.03 -0.01 0.36 0.32 -0.14 57 1 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.15 -0.00 -0.08 103 104 105 A A A Frequencies -- 1187.9243 1194.1963 1208.3834 Red. masses -- 1.7251 1.1428 1.1555 Frc consts -- 1.4343 0.9603 0.9941 IR Inten -- 16.9898 0.4486 4.6220 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.06 -0.09 -0.10 -0.00 -0.00 -0.01 -0.01 0.00 0.00 4 6 -0.06 0.11 0.10 -0.00 0.00 0.01 0.00 -0.00 -0.00 5 6 -0.01 -0.08 -0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 0.12 -0.02 0.25 0.01 0.00 0.01 -0.01 -0.00 -0.00 7 1 -0.19 0.19 -0.20 -0.01 0.01 -0.01 0.00 -0.00 0.01 8 1 -0.02 0.20 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.00 9 1 0.64 -0.47 -0.03 0.03 -0.02 0.00 -0.03 0.02 0.01 10 6 -0.06 -0.01 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 11 6 0.01 0.01 -0.01 -0.02 -0.02 -0.00 0.00 0.00 0.00 12 6 0.01 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 0.01 -0.04 0.01 -0.00 0.00 -0.00 14 6 0.01 -0.01 0.00 0.07 0.03 0.01 -0.00 0.00 -0.00 15 6 -0.01 0.00 -0.01 -0.05 0.03 -0.01 0.00 -0.00 0.00 16 1 0.02 -0.02 0.03 -0.45 0.25 -0.10 0.01 -0.00 0.00 17 1 0.00 -0.02 0.00 0.59 0.33 0.09 -0.01 -0.01 -0.00 18 1 -0.00 0.03 -0.00 0.01 -0.44 0.03 -0.00 0.02 -0.00 19 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 1 0.13 0.09 0.05 -0.18 -0.11 -0.02 -0.00 -0.00 -0.00 21 6 -0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.00 -0.00 22 1 0.06 0.00 0.06 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 23 1 0.06 0.05 0.08 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 24 1 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 25 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.03 27 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.04 28 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 29 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 30 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.04 31 1 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.08 0.04 0.35 32 1 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.22 -0.18 -0.23 33 1 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 34 1 0.00 0.00 0.00 0.00 -0.00 -0.01 0.08 -0.04 -0.34 35 1 -0.01 -0.00 -0.00 0.01 0.01 0.01 0.22 0.19 0.23 36 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 38 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 40 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 42 1 -0.00 0.00 0.00 -0.00 0.01 0.00 0.04 -0.05 -0.00 43 1 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.05 -0.05 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.04 0.01 46 1 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.04 0.04 47 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 48 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.02 49 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.02 0.01 50 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 51 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 -0.01 52 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.02 -0.01 53 1 0.02 0.06 0.01 0.00 0.00 -0.00 0.24 0.21 -0.09 54 1 -0.06 -0.01 -0.04 -0.00 -0.00 -0.00 -0.29 -0.02 -0.16 55 1 0.01 -0.03 0.03 0.00 -0.00 0.00 -0.01 0.00 -0.01 56 1 -0.02 -0.02 0.01 -0.00 -0.00 0.00 -0.25 -0.22 0.09 57 1 0.02 0.00 0.01 0.00 0.00 0.00 0.28 0.02 0.16 106 107 108 A A A Frequencies -- 1209.3481 1212.3876 1266.5895 Red. masses -- 1.1533 1.1581 3.0155 Frc consts -- 0.9938 1.0029 2.8503 IR Inten -- 8.0215 1.0162 52.6514 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 2 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 3 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.31 0.04 0.02 4 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.08 -0.08 0.03 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 0.05 -0.01 6 1 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.13 -0.06 0.01 7 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.03 -0.07 0.21 8 1 0.00 -0.00 0.00 0.00 0.01 0.00 -0.06 -0.05 -0.14 9 1 -0.02 0.01 0.01 0.04 -0.03 -0.01 -0.33 0.19 -0.05 10 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.19 0.01 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.01 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.08 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 -0.05 0.01 15 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.01 16 1 0.00 -0.00 0.00 0.01 -0.01 0.00 0.15 -0.10 0.03 17 1 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.13 -0.01 0.03 18 1 -0.00 0.01 -0.00 -0.00 0.02 -0.00 0.01 -0.23 0.02 19 35 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 0.01 0.01 -0.00 0.38 0.22 0.07 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.11 -0.01 -0.00 22 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.20 -0.02 0.19 23 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.26 0.09 -0.01 24 1 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.10 -0.32 25 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.03 0.02 0.02 0.00 0.00 0.00 27 6 -0.00 0.00 0.01 0.01 -0.00 -0.03 -0.00 -0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 29 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.00 0.00 -0.00 30 6 0.00 -0.00 -0.01 -0.01 0.00 0.05 -0.00 0.00 -0.00 31 1 0.02 -0.01 -0.07 -0.08 0.05 0.32 -0.00 -0.00 0.01 32 1 0.04 0.04 0.04 -0.20 -0.17 -0.22 -0.00 -0.00 -0.00 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 34 1 -0.01 0.00 0.05 0.07 -0.03 -0.30 0.00 -0.00 -0.01 35 1 -0.04 -0.03 -0.04 0.20 0.18 0.21 0.01 0.01 0.01 36 6 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 37 6 0.00 0.04 -0.04 0.00 0.01 -0.01 -0.00 0.00 0.00 38 6 0.02 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 39 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 40 6 0.00 -0.04 0.03 0.00 -0.01 0.01 -0.00 -0.00 0.00 41 6 -0.03 0.06 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 42 1 -0.25 0.42 0.04 -0.08 0.14 0.01 -0.01 0.02 0.00 43 1 -0.01 -0.35 0.34 -0.00 -0.12 0.12 -0.00 -0.00 0.00 44 1 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 45 1 0.21 -0.36 -0.05 0.07 -0.11 -0.01 0.00 -0.01 -0.00 46 1 0.02 0.33 -0.33 0.01 0.11 -0.11 -0.00 -0.01 0.00 47 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 48 6 0.02 0.00 0.01 -0.04 -0.00 -0.02 0.00 -0.00 0.00 49 6 -0.01 -0.01 0.00 0.02 0.02 -0.01 -0.00 -0.00 0.00 50 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 51 6 -0.01 -0.00 -0.01 0.03 0.00 0.01 0.00 -0.00 0.00 52 6 0.02 0.01 -0.01 -0.03 -0.03 0.01 0.00 0.00 0.00 53 1 0.11 0.10 -0.03 -0.24 -0.23 0.07 0.00 -0.02 -0.01 54 1 -0.14 -0.01 -0.08 0.29 0.02 0.17 -0.02 0.00 -0.01 55 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 56 1 -0.11 -0.10 0.04 0.24 0.21 -0.09 0.00 -0.00 0.00 57 1 0.13 0.01 0.08 -0.29 -0.02 -0.16 0.02 -0.00 0.01 109 110 111 A A A Frequencies -- 1295.5003 1296.9099 1299.7054 Red. masses -- 3.5978 4.1003 4.9450 Frc consts -- 3.5577 4.0633 4.9216 IR Inten -- 3.1508 10.1159 4.4088 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 2 8 0.01 -0.01 0.00 0.01 0.01 -0.00 0.01 -0.01 0.01 3 6 0.03 -0.04 0.00 0.02 -0.05 0.01 0.00 0.02 -0.01 4 6 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 5 6 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 1 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.01 7 1 -0.01 0.01 0.02 -0.00 0.00 0.01 0.00 -0.01 0.02 8 1 -0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 9 1 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.03 0.01 0.01 10 6 -0.04 0.22 -0.02 -0.03 0.17 -0.02 0.00 -0.02 0.00 11 6 -0.09 -0.06 -0.01 -0.07 -0.04 -0.01 0.01 0.00 0.00 12 6 0.17 -0.12 0.04 0.14 -0.09 0.03 -0.02 0.01 -0.00 13 6 -0.03 0.09 -0.01 -0.02 0.07 -0.01 0.00 -0.01 0.00 14 6 -0.10 -0.06 -0.01 -0.08 -0.05 -0.01 0.01 0.00 0.00 15 6 0.06 -0.06 0.02 0.05 -0.05 0.01 -0.01 0.01 -0.00 16 1 0.19 -0.14 0.04 0.15 -0.11 0.03 -0.02 0.01 -0.00 17 1 0.38 0.22 0.06 0.31 0.18 0.05 -0.04 -0.02 -0.01 18 1 -0.03 0.19 -0.02 -0.03 0.17 -0.02 0.00 -0.03 0.00 19 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 -0.47 -0.27 -0.06 -0.37 -0.21 -0.05 0.05 0.03 0.01 21 6 -0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 22 1 0.04 -0.01 0.02 0.04 -0.02 0.01 -0.00 0.01 0.01 23 1 0.03 0.03 0.04 0.02 0.02 0.05 0.00 -0.00 -0.01 24 1 -0.01 -0.04 -0.02 -0.01 -0.05 -0.01 0.00 0.01 -0.01 25 6 -0.12 -0.05 0.05 0.19 0.08 -0.09 0.18 0.09 -0.09 26 6 0.06 0.04 0.04 -0.09 -0.06 -0.06 -0.09 -0.06 -0.06 27 6 0.02 -0.00 -0.07 -0.03 0.01 0.11 -0.03 0.01 0.11 28 6 -0.05 -0.03 0.02 0.08 0.04 -0.03 0.08 0.04 -0.03 29 6 0.05 0.04 0.04 -0.08 -0.06 -0.06 -0.08 -0.06 -0.06 30 6 0.03 0.00 -0.07 -0.05 -0.00 0.11 -0.05 -0.00 0.11 31 1 0.04 0.00 -0.11 -0.06 -0.00 0.17 -0.07 0.00 0.18 32 1 -0.09 -0.08 -0.11 0.14 0.12 0.17 0.14 0.12 0.17 33 1 0.09 0.04 -0.04 -0.14 -0.07 0.06 -0.13 -0.06 0.06 34 1 -0.03 0.02 0.16 0.04 -0.03 -0.24 0.04 -0.02 -0.22 35 1 0.06 0.05 0.05 -0.10 -0.08 -0.07 -0.11 -0.08 -0.08 36 6 -0.08 0.01 0.11 0.10 -0.02 -0.14 -0.12 0.03 0.20 37 6 0.01 0.05 -0.06 -0.02 -0.06 0.08 0.02 0.08 -0.11 38 6 0.04 -0.06 -0.01 -0.05 0.07 0.02 0.07 -0.10 -0.03 39 6 -0.03 0.01 0.05 0.04 -0.01 -0.06 -0.06 0.02 0.09 40 6 0.01 0.05 -0.05 -0.01 -0.06 0.07 0.01 0.09 -0.09 41 6 0.04 -0.06 -0.02 -0.05 0.08 0.03 0.07 -0.11 -0.03 42 1 0.06 -0.08 -0.02 -0.07 0.11 0.03 0.08 -0.11 -0.03 43 1 -0.00 -0.11 0.10 0.00 0.14 -0.13 -0.00 -0.17 0.16 44 1 0.06 -0.01 -0.09 -0.07 0.02 0.11 0.09 -0.02 -0.14 45 1 -0.07 0.13 0.01 0.09 -0.17 -0.01 -0.12 0.22 0.01 46 1 0.01 0.06 -0.09 -0.01 -0.08 0.11 0.02 0.10 -0.13 47 6 0.00 -0.01 0.02 0.00 -0.00 -0.01 0.04 -0.14 0.18 48 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.08 0.02 -0.07 49 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.07 0.08 -0.04 50 6 0.00 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.06 0.07 51 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.10 0.00 -0.06 52 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.07 0.08 -0.05 53 1 0.01 0.02 -0.00 0.00 -0.01 -0.01 0.12 0.15 -0.06 54 1 0.02 0.00 0.01 -0.01 0.00 -0.00 0.21 0.01 0.10 55 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.02 0.08 -0.11 56 1 -0.03 -0.02 0.01 0.02 0.01 -0.01 -0.20 -0.16 0.06 57 1 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.19 0.02 -0.13 112 113 114 A A A Frequencies -- 1306.8776 1333.8554 1354.9844 Red. masses -- 5.2428 1.7962 1.4293 Frc consts -- 5.2758 1.8829 1.5461 IR Inten -- 2.2961 4.0187 2.1287 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 8 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.01 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 6 1 -0.01 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 7 1 -0.01 -0.00 0.02 -0.00 0.00 -0.02 0.00 0.00 -0.01 8 1 0.01 -0.00 0.01 0.02 -0.01 0.03 -0.01 0.00 -0.00 9 1 0.00 -0.02 0.02 0.01 -0.03 0.07 0.01 -0.01 0.01 10 6 0.00 -0.00 0.00 0.05 0.03 0.01 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 -0.12 -0.08 -0.02 -0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 0.00 0.02 0.14 -0.01 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 -0.07 -0.04 -0.01 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.12 -0.05 0.03 0.00 -0.00 0.00 16 1 -0.01 0.00 -0.00 -0.41 0.26 -0.10 -0.00 0.00 -0.00 17 1 -0.01 -0.01 -0.00 -0.20 -0.11 -0.03 -0.00 -0.00 -0.00 18 1 0.00 -0.01 0.00 0.02 -0.49 0.04 -0.00 -0.00 0.00 19 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.01 0.00 0.54 0.30 0.07 0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 22 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 23 1 -0.00 -0.00 -0.01 -0.04 -0.01 -0.02 -0.01 -0.00 -0.00 24 1 0.00 -0.00 -0.01 0.01 -0.03 -0.00 0.00 -0.00 0.00 25 6 -0.11 -0.05 0.05 0.00 0.00 -0.00 -0.01 -0.01 0.00 26 6 0.05 0.04 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.01 27 6 0.02 -0.01 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 6 -0.05 -0.03 0.02 -0.00 -0.00 0.00 0.01 0.00 -0.00 29 6 0.05 0.04 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 6 0.03 -0.00 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.01 31 1 0.04 -0.01 -0.09 -0.01 0.00 0.03 0.02 -0.01 -0.08 32 1 -0.08 -0.07 -0.10 0.00 0.00 0.00 -0.02 -0.02 -0.02 33 1 0.08 0.04 -0.03 0.01 0.00 -0.00 -0.03 -0.02 0.01 34 1 -0.03 0.01 0.13 0.00 -0.00 -0.02 -0.00 0.00 0.03 35 1 0.04 0.04 0.03 -0.01 -0.01 -0.01 0.06 0.04 0.05 36 6 0.11 -0.01 -0.15 0.00 -0.00 -0.00 0.04 -0.02 -0.05 37 6 -0.02 -0.06 0.08 -0.00 -0.00 0.00 -0.01 0.09 -0.06 38 6 -0.05 0.08 0.02 -0.00 0.00 0.00 0.01 -0.03 0.01 39 6 0.05 -0.02 -0.07 0.00 -0.00 -0.00 -0.05 0.01 0.08 40 6 -0.01 -0.07 0.07 -0.00 -0.00 0.00 -0.01 0.03 -0.01 41 6 -0.06 0.08 0.02 -0.00 0.00 0.00 0.03 -0.08 0.01 42 1 -0.06 0.09 0.02 -0.00 0.00 0.00 -0.30 0.49 0.08 43 1 0.01 0.13 -0.12 0.00 0.00 -0.00 -0.00 0.15 -0.13 44 1 -0.07 0.01 0.10 0.00 -0.00 -0.00 0.14 -0.04 -0.20 45 1 0.09 -0.17 -0.01 0.00 -0.00 -0.00 0.12 -0.21 -0.01 46 1 -0.01 -0.09 0.12 -0.00 -0.00 -0.00 -0.04 -0.42 0.44 47 6 0.06 -0.20 0.25 -0.00 0.00 -0.00 -0.00 0.01 -0.02 48 6 -0.14 0.02 -0.12 0.00 0.00 0.00 -0.03 -0.01 -0.01 49 6 0.11 0.12 -0.06 -0.00 -0.00 0.00 0.01 0.01 0.00 50 6 0.02 -0.09 0.12 -0.00 0.00 -0.00 0.00 -0.02 0.02 51 6 -0.15 0.00 -0.09 0.00 0.00 0.00 -0.01 -0.00 -0.00 52 6 0.11 0.12 -0.07 -0.00 -0.00 0.00 0.03 0.01 -0.00 53 1 0.14 0.18 -0.06 0.00 0.00 -0.00 -0.12 -0.11 0.05 54 1 0.32 0.01 0.16 0.00 0.00 0.00 -0.06 -0.01 -0.03 55 1 -0.03 0.12 -0.17 0.00 -0.00 0.00 -0.01 0.04 -0.06 56 1 -0.27 -0.22 0.08 0.00 0.00 -0.00 0.05 0.04 -0.01 57 1 -0.22 0.03 -0.14 -0.01 -0.00 -0.00 0.15 0.00 0.09 115 116 117 A A A Frequencies -- 1355.9831 1362.2989 1372.2390 Red. masses -- 1.4676 1.4089 1.3847 Frc consts -- 1.5899 1.5405 1.5362 IR Inten -- 1.8808 3.6483 11.2771 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 0.03 0.07 4 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.02 0.06 -0.13 5 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.04 -0.06 0.01 6 1 0.02 0.01 -0.02 0.01 0.01 -0.02 0.19 0.06 0.07 7 1 0.00 0.01 -0.03 0.01 -0.00 -0.01 -0.01 -0.00 -0.12 8 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.05 0.09 0.13 9 1 0.01 -0.02 0.04 -0.00 0.00 0.00 -0.12 -0.28 0.87 10 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 16 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.07 -0.04 0.01 17 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.03 0.01 0.01 18 1 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 19 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 0.01 0.01 0.00 -0.02 -0.01 0.00 0.01 -0.00 -0.01 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 22 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.07 0.03 0.06 23 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.05 0.02 0.06 24 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 0.05 25 6 -0.02 -0.01 0.01 0.05 0.03 -0.02 0.00 0.00 -0.00 26 6 -0.02 -0.02 -0.03 0.04 0.04 0.07 -0.00 -0.00 0.00 27 6 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.00 -0.00 0.00 28 6 0.03 0.02 -0.01 -0.08 -0.04 0.03 -0.00 -0.00 0.00 29 6 -0.01 -0.01 -0.01 0.01 0.01 0.03 -0.00 -0.00 0.00 30 6 -0.00 0.01 0.04 0.00 -0.02 -0.09 0.00 -0.00 -0.00 31 1 0.06 -0.02 -0.22 -0.16 0.06 0.57 -0.00 0.00 0.01 32 1 -0.04 -0.04 -0.05 0.12 0.10 0.14 0.00 0.00 0.00 33 1 -0.08 -0.04 0.03 0.21 0.10 -0.09 0.00 0.00 -0.00 34 1 -0.01 0.01 0.07 0.04 -0.03 -0.22 0.00 0.00 -0.00 35 1 0.14 0.11 0.13 -0.35 -0.28 -0.33 -0.00 -0.00 -0.00 36 6 -0.02 0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 6 0.00 -0.03 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 38 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 6 0.02 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 40 6 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 41 6 -0.01 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 0.10 -0.17 -0.03 -0.00 0.01 0.00 -0.00 0.00 0.00 43 1 0.00 -0.05 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 44 1 -0.05 0.01 0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.04 0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 46 1 0.01 0.14 -0.15 -0.00 -0.01 0.01 -0.00 -0.00 0.00 47 6 -0.01 0.04 -0.04 -0.00 0.02 -0.02 -0.00 -0.00 0.00 48 6 -0.09 -0.02 -0.03 -0.04 -0.01 -0.01 0.01 0.00 0.00 49 6 0.03 0.02 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 50 6 0.01 -0.05 0.07 0.01 -0.02 0.03 -0.00 0.00 -0.00 51 6 -0.03 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 52 6 0.08 0.05 -0.01 0.03 0.02 -0.00 -0.00 -0.00 0.00 53 1 -0.38 -0.35 0.17 -0.17 -0.17 0.06 0.03 0.01 -0.02 54 1 -0.17 -0.02 -0.09 -0.08 -0.01 -0.04 0.00 0.00 0.00 55 1 -0.04 0.14 -0.19 -0.01 0.06 -0.08 0.00 -0.01 0.01 56 1 0.15 0.12 -0.04 0.07 0.06 -0.02 -0.01 -0.00 0.00 57 1 0.47 0.02 0.30 0.20 0.01 0.12 -0.02 -0.00 -0.02 118 119 120 A A A Frequencies -- 1406.9642 1414.5192 1443.9487 Red. masses -- 1.2225 1.2117 2.7864 Frc consts -- 1.4258 1.4284 3.4230 IR Inten -- 6.5693 3.8877 31.8797 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.03 0.05 0.01 4 6 -0.01 -0.01 0.02 0.00 0.00 0.01 0.00 -0.00 -0.00 5 6 0.00 0.01 -0.01 -0.05 0.04 -0.12 0.00 -0.00 0.01 6 1 -0.03 -0.01 0.04 0.07 0.03 0.56 -0.02 -0.01 -0.02 7 1 0.00 -0.02 0.05 0.05 -0.35 0.44 0.01 0.04 -0.07 8 1 0.02 -0.03 0.01 0.40 -0.19 0.37 -0.03 -0.03 -0.04 9 1 0.01 0.03 -0.11 0.02 -0.00 -0.01 -0.02 -0.01 0.06 10 6 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.05 -0.22 0.00 11 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.12 0.09 -0.03 12 6 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.22 -0.03 0.04 13 6 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.06 -0.10 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.07 -0.02 15 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.10 0.03 0.02 16 1 -0.03 0.01 -0.02 -0.00 0.01 -0.01 -0.42 0.35 -0.11 17 1 -0.02 -0.01 -0.00 0.00 0.01 0.00 0.07 0.17 0.00 18 1 0.00 -0.04 0.00 -0.00 0.03 -0.00 -0.06 0.65 -0.06 19 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.04 0.20 -0.01 21 6 -0.02 -0.07 -0.11 0.01 0.01 0.01 -0.00 -0.02 -0.01 22 1 0.17 0.43 0.32 -0.02 -0.02 -0.03 0.01 0.03 0.02 23 1 0.15 0.05 0.58 -0.03 -0.01 -0.03 0.05 0.01 0.03 24 1 -0.12 0.31 0.42 0.01 -0.03 -0.03 -0.01 0.07 0.03 25 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -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 0.01 -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 -0.00 -0.00 0.00 -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 -0.00 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 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 37 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 38 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 41 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 45 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 46 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 48 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 49 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 50 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 51 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 52 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 53 1 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.00 54 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 55 1 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 56 1 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 57 1 0.01 -0.00 0.00 0.02 0.00 0.02 -0.00 -0.00 -0.00 121 122 123 A A A Frequencies -- 1464.8915 1465.4744 1468.6121 Red. masses -- 2.0073 1.9978 2.0289 Frc consts -- 2.5379 2.5278 2.5782 IR Inten -- 21.1417 15.1763 21.8684 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 8 -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 1 0.01 0.00 0.00 -0.02 -0.01 0.02 -0.04 -0.02 0.02 7 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.02 8 1 -0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.04 -0.00 9 1 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 1 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 35 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 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 24 1 -0.00 -0.02 0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 25 6 0.01 0.00 -0.00 -0.08 -0.04 0.03 -0.08 -0.04 0.03 26 6 -0.00 0.00 0.01 0.03 0.00 -0.06 0.03 0.00 -0.06 27 6 -0.00 -0.00 -0.01 0.01 0.03 0.10 0.01 0.03 0.10 28 6 0.01 0.00 -0.00 -0.06 -0.03 0.02 -0.06 -0.03 0.03 29 6 0.01 0.01 0.01 -0.03 -0.04 -0.09 -0.03 -0.04 -0.10 30 6 -0.01 -0.00 -0.00 0.05 0.04 0.03 0.05 0.04 0.04 31 1 -0.01 -0.01 0.01 0.08 0.03 -0.08 0.09 0.03 -0.10 32 1 -0.04 -0.03 -0.03 0.23 0.17 0.16 0.23 0.17 0.16 33 1 -0.05 -0.03 0.02 0.37 0.17 -0.15 0.38 0.18 -0.16 34 1 -0.02 0.00 0.05 0.12 -0.01 -0.32 0.12 -0.01 -0.32 35 1 -0.01 -0.01 0.00 0.08 0.04 -0.02 0.09 0.05 -0.01 36 6 0.07 -0.02 -0.11 -0.01 0.00 0.00 0.02 -0.00 -0.02 37 6 -0.05 0.08 0.02 0.00 -0.00 -0.00 -0.01 0.02 0.00 38 6 0.05 -0.13 0.04 -0.00 0.01 -0.00 0.01 -0.02 0.01 39 6 0.06 -0.01 -0.08 -0.00 0.00 0.00 0.01 -0.00 -0.02 40 6 -0.03 0.13 -0.06 0.00 -0.01 0.00 -0.01 0.02 -0.01 41 6 -0.02 -0.05 0.08 0.00 0.00 -0.00 -0.00 -0.01 0.01 42 1 -0.07 0.03 0.10 0.00 -0.00 -0.01 -0.01 0.01 0.02 43 1 -0.06 -0.30 0.37 0.00 0.02 -0.02 -0.01 -0.06 0.07 44 1 -0.34 0.09 0.51 0.02 -0.00 -0.03 -0.07 0.02 0.10 45 1 -0.26 0.37 0.11 0.01 -0.02 -0.01 -0.05 0.07 0.02 46 1 -0.07 -0.03 0.14 0.00 0.00 -0.01 -0.01 -0.01 0.03 47 6 -0.00 0.01 -0.02 -0.01 0.06 -0.07 0.01 -0.06 0.07 48 6 -0.01 -0.01 0.01 -0.04 -0.05 0.03 0.04 0.05 -0.03 49 6 0.02 0.01 0.00 0.10 0.05 0.01 -0.09 -0.04 -0.01 50 6 -0.00 0.01 -0.01 -0.01 0.04 -0.06 0.01 -0.04 0.06 51 6 -0.02 -0.01 -0.01 -0.10 -0.03 -0.02 0.09 0.03 0.02 52 6 0.01 -0.00 0.01 0.05 -0.01 0.04 -0.05 0.01 -0.04 53 1 0.00 -0.01 0.02 0.01 -0.06 0.07 0.00 0.06 -0.07 54 1 0.07 -0.00 0.05 0.29 -0.02 0.20 -0.26 0.02 -0.19 55 1 0.01 -0.06 0.08 0.06 -0.27 0.36 -0.06 0.25 -0.34 56 1 -0.05 -0.06 0.03 -0.22 -0.24 0.14 0.20 0.22 -0.13 57 1 0.01 -0.01 0.02 0.05 -0.05 0.09 -0.05 0.05 -0.08 124 125 126 A A A Frequencies -- 1481.5276 1483.9711 1486.8372 Red. masses -- 1.0525 1.0513 1.0698 Frc consts -- 1.3611 1.3641 1.3934 IR Inten -- 2.7264 21.0108 5.1118 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.03 -0.01 0.01 0.00 -0.00 0.00 -0.02 0.01 -0.01 4 6 0.00 0.00 0.00 0.01 -0.02 -0.00 0.01 -0.01 0.00 5 6 -0.01 0.00 -0.00 0.02 -0.04 -0.02 0.01 -0.01 -0.01 6 1 0.04 0.02 0.01 -0.01 -0.00 -0.38 -0.05 -0.03 -0.10 7 1 0.04 -0.04 -0.01 -0.41 0.12 0.44 -0.14 0.06 0.13 8 1 -0.01 0.00 -0.01 0.19 0.53 0.28 0.08 0.12 0.09 9 1 0.01 0.00 -0.02 -0.03 0.02 -0.02 -0.01 0.02 -0.03 10 6 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 11 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.01 0.00 12 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 13 6 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 14 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.02 0.00 15 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 16 1 -0.03 0.01 -0.02 0.02 -0.00 0.01 -0.07 0.03 -0.01 17 1 -0.02 -0.01 -0.00 0.04 0.02 0.01 -0.09 -0.05 -0.01 18 1 -0.00 -0.03 0.00 0.01 0.03 -0.00 -0.02 -0.03 -0.00 19 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 -0.02 -0.01 -0.00 0.03 0.02 0.00 -0.06 -0.03 -0.01 21 6 -0.04 -0.03 0.02 0.01 -0.01 0.01 -0.03 0.03 -0.02 22 1 -0.05 -0.35 -0.20 -0.15 0.08 -0.06 0.55 -0.32 0.19 23 1 0.65 0.18 -0.09 -0.00 -0.00 0.10 0.10 0.03 -0.37 24 1 0.00 0.59 -0.05 0.04 0.08 -0.13 -0.14 -0.21 0.49 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 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 0.01 -0.00 -0.02 0.00 -0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 33 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 34 1 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 35 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 36 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 41 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 44 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 45 1 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 46 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 47 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 49 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 50 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 51 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 53 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 55 1 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 56 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 57 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 127 128 129 A A A Frequencies -- 1493.3539 1506.6514 1517.2019 Red. masses -- 1.0532 2.0956 1.9601 Frc consts -- 1.3839 2.8027 2.6583 IR Inten -- 16.7472 41.2667 8.5897 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.01 0.00 -0.01 0.04 -0.01 0.01 -0.00 -0.00 -0.00 4 6 -0.02 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.00 5 6 -0.04 -0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 6 1 0.59 0.33 -0.10 -0.05 -0.03 -0.02 -0.02 -0.01 0.01 7 1 0.32 -0.41 0.12 -0.06 0.05 0.01 -0.01 0.01 0.00 8 1 -0.21 0.39 -0.14 0.03 0.01 0.03 0.01 -0.02 0.01 9 1 -0.00 0.02 -0.11 -0.02 -0.01 0.05 -0.00 0.00 -0.00 10 6 -0.01 -0.00 -0.00 -0.12 0.02 -0.03 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 0.08 0.07 0.01 0.00 -0.00 0.00 12 6 0.01 -0.01 0.00 0.04 -0.11 0.02 -0.00 0.00 -0.00 13 6 -0.01 0.00 -0.00 -0.09 0.07 -0.02 0.00 0.00 0.00 14 6 0.01 0.01 0.00 0.15 0.09 0.02 -0.00 -0.00 -0.00 15 6 0.01 -0.01 0.00 0.03 -0.09 0.01 -0.00 0.00 -0.00 16 1 -0.04 0.02 0.00 -0.39 0.13 -0.08 0.00 -0.00 0.00 17 1 -0.03 -0.01 -0.01 -0.51 -0.30 -0.08 0.00 0.00 0.00 18 1 -0.01 -0.00 -0.00 -0.11 -0.26 -0.00 0.00 -0.00 0.00 19 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.02 -0.01 -0.00 -0.36 -0.18 -0.05 0.00 0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 22 1 0.04 0.01 0.03 -0.18 0.12 -0.05 0.00 -0.00 0.00 23 1 -0.03 -0.01 -0.01 -0.07 -0.01 0.13 0.00 0.00 -0.00 24 1 -0.01 -0.05 0.04 0.05 0.02 -0.18 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 1 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 32 1 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.01 33 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 35 1 0.01 0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 36 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.09 -0.04 37 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.06 0.11 38 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.09 -0.05 39 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.07 -0.02 40 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.05 0.10 41 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.10 -0.04 42 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.24 0.46 0.01 43 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.32 -0.26 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.09 -0.03 45 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.19 0.38 -0.00 46 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.35 -0.28 47 6 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.03 -0.01 -0.00 48 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.01 0.03 49 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.02 50 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 51 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.02 -0.01 0.03 52 6 0.00 0.01 -0.00 0.00 -0.00 0.00 0.02 0.03 -0.02 53 1 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.12 -0.10 0.03 54 1 -0.03 -0.00 -0.01 0.00 0.00 0.00 -0.12 -0.02 -0.06 55 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.01 56 1 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.11 -0.08 0.02 57 1 -0.03 -0.00 -0.02 0.00 -0.00 0.00 -0.13 -0.02 -0.07 130 131 132 A A A Frequencies -- 1519.3755 1520.9425 1594.7034 Red. masses -- 1.9396 1.9581 5.7237 Frc consts -- 2.6381 2.6688 8.5761 IR Inten -- 15.2672 8.8734 64.4770 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 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 1 0.06 0.03 -0.02 -0.03 -0.02 -0.02 0.01 0.00 0.00 7 1 0.03 -0.03 -0.00 -0.04 0.03 0.02 0.01 -0.00 -0.00 8 1 -0.03 0.04 -0.03 0.02 0.01 0.02 -0.00 -0.00 -0.00 9 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 -0.30 0.01 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.14 0.19 0.01 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.17 0.02 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.04 0.36 -0.02 14 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.14 -0.24 -0.01 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.19 -0.02 16 1 0.00 -0.00 0.00 0.01 -0.00 0.00 0.31 -0.00 0.06 17 1 0.00 0.00 0.00 0.01 0.01 0.00 0.35 0.03 0.07 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.49 0.04 19 35 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 0.01 0.01 -0.00 -0.31 -0.06 -0.05 21 6 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 0.02 -0.00 0.01 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.03 24 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 25 6 0.00 0.01 0.02 0.02 0.03 0.10 0.01 0.00 -0.00 26 6 -0.02 -0.02 -0.01 -0.10 -0.07 -0.05 -0.01 -0.00 -0.00 27 6 0.02 0.00 -0.02 0.07 0.01 -0.11 0.01 0.00 -0.00 28 6 0.00 0.01 0.02 0.01 0.03 0.08 -0.01 -0.01 0.00 29 6 -0.02 -0.02 -0.01 -0.10 -0.07 -0.05 0.01 0.01 0.00 30 6 0.01 0.00 -0.03 0.06 0.01 -0.10 -0.00 -0.00 0.00 31 1 -0.01 0.01 0.11 -0.07 0.09 0.47 -0.00 -0.00 -0.01 32 1 0.06 0.05 0.07 0.23 0.21 0.31 -0.00 -0.00 -0.01 33 1 0.01 0.01 0.02 0.05 0.05 0.09 0.02 0.01 -0.01 34 1 -0.01 0.02 0.10 -0.05 0.07 0.42 0.01 0.00 -0.00 35 1 0.06 0.06 0.08 0.27 0.24 0.34 0.00 0.00 0.00 36 6 -0.01 0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 37 6 -0.01 -0.02 0.03 0.00 0.00 -0.01 -0.00 -0.01 0.01 38 6 0.02 -0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 39 6 -0.01 0.02 -0.01 0.00 -0.01 -0.00 -0.01 0.00 0.02 40 6 -0.01 -0.02 0.03 0.00 0.00 -0.00 0.00 0.01 -0.01 41 6 0.02 -0.03 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 42 1 -0.08 0.14 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 43 1 -0.01 0.10 -0.08 0.00 -0.02 0.02 0.00 -0.02 0.01 44 1 -0.01 0.03 -0.01 -0.00 -0.00 0.01 0.02 -0.01 -0.02 45 1 -0.06 0.12 0.00 0.01 -0.02 0.00 0.00 0.00 -0.01 46 1 -0.00 0.11 -0.09 0.00 -0.02 0.02 -0.00 0.01 -0.01 47 6 0.09 0.04 0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 48 6 -0.08 0.02 -0.08 0.02 -0.01 0.02 0.00 -0.00 0.00 49 6 -0.06 -0.08 0.06 0.01 0.02 -0.01 -0.00 0.00 -0.00 50 6 0.07 0.03 0.02 -0.02 -0.01 -0.00 0.00 -0.00 0.00 51 6 -0.08 0.03 -0.08 0.02 -0.01 0.02 -0.00 0.00 -0.00 52 6 -0.06 -0.09 0.06 0.01 0.02 -0.01 0.00 -0.00 0.00 53 1 0.37 0.29 -0.09 -0.09 -0.08 0.02 0.00 0.00 -0.00 54 1 0.36 0.06 0.16 -0.09 -0.01 -0.04 0.00 0.00 0.00 55 1 0.08 0.05 -0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.00 56 1 0.32 0.24 -0.08 -0.08 -0.06 0.02 -0.00 0.00 -0.00 57 1 0.40 0.06 0.20 -0.09 -0.02 -0.05 -0.00 -0.00 -0.00 133 134 135 A A A Frequencies -- 1605.9956 1607.9321 1609.9092 Red. masses -- 4.9565 4.8342 4.9047 Frc consts -- 7.5320 7.3640 7.4897 IR Inten -- 0.3065 1.9934 1.1732 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 2 8 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 1 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 7 1 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.01 8 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.01 9 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 10 6 0.00 0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 11 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 14 6 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 19 35 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 21 6 -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 0.01 -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 6 0.02 0.00 -0.01 -0.13 -0.06 0.06 -0.14 -0.07 0.07 26 6 -0.01 -0.01 -0.00 0.11 0.07 0.02 0.11 0.07 0.02 27 6 0.01 0.00 -0.01 -0.11 -0.04 0.09 -0.11 -0.04 0.09 28 6 -0.02 -0.01 0.01 0.21 0.10 -0.09 0.22 0.10 -0.09 29 6 0.01 0.01 -0.00 -0.13 -0.07 0.02 -0.13 -0.07 0.01 30 6 -0.01 -0.00 0.01 0.08 0.02 -0.12 0.09 0.02 -0.11 31 1 0.00 -0.01 -0.03 -0.00 0.06 0.26 0.00 0.07 0.25 32 1 0.01 0.00 -0.01 -0.01 0.03 0.15 -0.00 0.04 0.16 33 1 0.04 0.02 -0.01 -0.33 -0.16 0.13 -0.33 -0.16 0.14 34 1 0.01 0.01 0.02 -0.07 -0.07 -0.13 -0.07 -0.07 -0.12 35 1 0.01 0.01 0.02 -0.08 -0.09 -0.18 -0.09 -0.10 -0.19 36 6 0.12 -0.00 -0.20 -0.01 -0.00 0.01 0.02 0.00 -0.03 37 6 -0.05 -0.11 0.19 0.00 0.00 -0.01 -0.01 -0.02 0.03 38 6 0.10 -0.02 -0.15 -0.01 0.01 0.01 0.01 -0.00 -0.02 39 6 -0.19 0.02 0.30 0.01 -0.00 -0.02 -0.03 0.00 0.05 40 6 0.09 0.07 -0.22 -0.00 0.00 0.01 0.01 0.02 -0.04 41 6 -0.09 0.06 0.11 0.01 -0.01 -0.00 -0.01 0.00 0.02 42 1 0.09 -0.26 0.07 -0.01 0.01 -0.00 0.01 -0.03 0.01 43 1 0.08 -0.26 0.09 -0.01 0.01 0.00 0.01 -0.04 0.02 44 1 0.30 -0.11 -0.43 -0.02 0.00 0.02 0.05 -0.02 -0.06 45 1 0.03 0.11 -0.15 0.00 -0.02 0.01 0.00 0.02 -0.02 46 1 -0.03 0.30 -0.20 0.00 -0.02 0.01 -0.00 0.05 -0.04 47 6 -0.01 0.02 -0.03 -0.04 0.10 -0.12 0.04 -0.09 0.13 48 6 0.02 -0.01 0.02 0.10 -0.04 0.11 -0.10 0.04 -0.11 49 6 -0.00 0.02 -0.02 0.00 0.09 -0.11 0.00 -0.09 0.10 50 6 0.01 -0.03 0.04 0.04 -0.15 0.21 -0.04 0.14 -0.20 51 6 -0.02 0.01 -0.03 -0.07 0.07 -0.12 0.07 -0.06 0.12 52 6 -0.00 -0.02 0.02 -0.04 -0.09 0.08 0.03 0.08 -0.08 53 1 0.04 0.02 0.00 0.19 0.10 -0.01 -0.18 -0.10 -0.00 54 1 0.03 0.02 0.00 0.14 0.09 -0.01 -0.15 -0.08 0.00 55 1 -0.01 0.05 -0.07 -0.05 0.24 -0.31 0.05 -0.22 0.29 56 1 -0.03 -0.00 -0.02 -0.14 -0.02 -0.07 0.13 0.02 0.07 57 1 -0.05 -0.01 -0.02 -0.25 -0.06 -0.09 0.24 0.06 0.09 136 137 138 A A A Frequencies -- 1621.3233 1621.7429 1624.0810 Red. masses -- 5.1209 5.1311 5.1261 Frc consts -- 7.9312 7.9510 7.9662 IR Inten -- 1.0528 0.4964 2.2619 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 8 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 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.01 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 8 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 9 1 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 -0.01 0.01 -0.00 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 12 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 14 6 0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 15 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 16 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.01 17 1 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.02 0.00 18 1 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.02 0.00 19 35 -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 -0.01 -0.01 0.00 21 6 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 6 0.00 0.00 0.01 0.01 0.02 0.03 0.03 0.05 0.14 26 6 -0.01 -0.01 -0.02 -0.03 -0.03 -0.06 -0.11 -0.12 -0.22 27 6 -0.00 0.00 0.02 0.00 0.02 0.07 -0.00 0.06 0.28 28 6 0.00 -0.00 -0.01 -0.02 -0.02 -0.03 -0.04 -0.06 -0.13 29 6 0.01 0.01 0.01 0.04 0.03 0.05 0.13 0.13 0.22 30 6 0.00 -0.00 -0.02 -0.01 -0.02 -0.06 -0.00 -0.06 -0.25 31 1 -0.01 0.00 0.03 -0.04 -0.00 0.07 -0.14 0.00 0.31 32 1 -0.02 -0.01 -0.01 -0.07 -0.05 -0.05 -0.27 -0.20 -0.18 33 1 -0.00 -0.01 -0.01 0.01 -0.01 -0.04 -0.02 -0.05 -0.16 34 1 0.01 -0.00 -0.02 0.04 0.00 -0.08 0.15 0.01 -0.35 35 1 0.02 0.01 0.01 0.07 0.05 0.05 0.28 0.20 0.17 36 6 0.05 -0.12 0.01 -0.03 0.07 -0.01 0.01 -0.01 -0.00 37 6 -0.04 0.18 -0.08 0.02 -0.10 0.05 -0.00 0.01 -0.01 38 6 0.13 -0.24 -0.01 -0.07 0.14 0.00 0.01 -0.02 -0.00 39 6 -0.07 0.13 0.01 0.04 -0.07 -0.00 -0.01 0.01 0.00 40 6 0.05 -0.21 0.11 -0.03 0.12 -0.06 0.00 -0.02 0.01 41 6 -0.11 0.24 -0.02 0.06 -0.14 0.01 -0.01 0.02 -0.00 42 1 0.21 -0.30 -0.09 -0.12 0.18 0.05 0.02 -0.03 -0.01 43 1 0.07 0.17 -0.28 -0.04 -0.10 0.16 0.01 0.01 -0.02 44 1 0.02 0.12 -0.14 -0.01 -0.07 0.08 0.00 0.01 -0.01 45 1 -0.19 0.30 0.06 0.11 -0.17 -0.04 -0.01 0.02 0.00 46 1 -0.06 -0.10 0.19 0.04 0.06 -0.11 -0.00 -0.01 0.01 47 6 0.06 0.03 0.00 0.11 0.06 0.01 -0.03 -0.02 0.00 48 6 -0.12 -0.04 -0.04 -0.20 -0.06 -0.06 0.05 0.02 0.01 49 6 0.12 0.09 -0.02 0.20 0.14 -0.03 -0.06 -0.04 0.01 50 6 -0.07 -0.04 0.00 -0.11 -0.07 0.01 0.03 0.02 -0.01 51 6 0.14 0.04 0.04 0.22 0.06 0.07 -0.06 -0.02 -0.02 52 6 -0.12 -0.07 0.01 -0.20 -0.13 0.02 0.06 0.04 -0.01 53 1 0.12 0.13 -0.08 0.20 0.22 -0.14 -0.06 -0.07 0.04 54 1 -0.16 0.03 -0.13 -0.26 0.05 -0.21 0.07 -0.01 0.06 55 1 -0.08 -0.02 -0.04 -0.14 -0.03 -0.06 0.04 0.00 0.02 56 1 -0.13 -0.14 0.08 -0.21 -0.23 0.13 0.06 0.07 -0.03 57 1 0.11 -0.02 0.10 0.21 -0.04 0.18 -0.05 0.01 -0.05 139 140 141 A A A Frequencies -- 1628.8538 3018.9601 3031.1302 Red. masses -- 5.7267 1.0401 1.0343 Frc consts -- 8.9520 5.5855 5.5992 IR Inten -- 42.4444 55.4558 26.3894 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.03 -0.00 0.01 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 0.02 -0.04 0.03 0.00 -0.00 0.00 6 1 -0.00 -0.00 -0.00 -0.37 0.68 0.07 -0.01 0.01 0.00 7 1 -0.01 0.00 0.00 -0.25 -0.28 -0.14 0.00 0.00 0.00 8 1 0.01 0.00 0.01 0.36 0.04 -0.31 0.00 0.00 -0.00 9 1 -0.01 -0.00 0.03 -0.03 -0.03 -0.01 -0.02 -0.03 -0.01 10 6 -0.21 0.04 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.26 0.06 0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 -0.24 0.11 -0.05 0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.13 -0.09 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.27 -0.03 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 0.33 -0.12 0.07 0.00 0.00 -0.00 0.00 0.00 0.00 16 1 -0.41 0.31 -0.10 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 17 1 0.21 0.27 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 0.15 0.16 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 35 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.24 -0.24 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.04 22 1 -0.03 0.00 -0.01 0.01 0.01 -0.01 -0.32 -0.27 0.45 23 1 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.15 0.49 -0.05 24 1 0.01 -0.01 -0.05 -0.00 -0.00 -0.00 0.59 -0.02 0.12 25 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 0.00 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 31 1 0.01 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.01 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.02 -0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 36 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 40 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 44 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 48 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 49 6 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 52 6 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 53 1 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 54 1 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 55 1 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 1 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 57 1 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 142 143 144 A A A Frequencies -- 3065.7501 3070.2915 3097.8709 Red. masses -- 1.0867 1.0944 1.1030 Frc consts -- 6.0178 6.0785 6.2367 IR Inten -- 23.5322 46.1745 16.8846 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 8 -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 -0.04 -0.05 -0.02 0.03 0.03 0.01 0.00 0.00 0.00 5 6 -0.01 0.04 0.03 -0.06 0.03 0.04 0.03 0.03 0.00 6 1 0.15 -0.28 -0.02 0.22 -0.43 -0.03 0.05 -0.07 -0.01 7 1 -0.24 -0.23 -0.13 -0.06 -0.04 -0.02 -0.25 -0.26 -0.15 8 1 0.25 0.05 -0.22 0.51 0.08 -0.45 -0.15 -0.02 0.13 9 1 0.51 0.56 0.27 -0.33 -0.37 -0.17 -0.04 -0.04 -0.02 10 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.00 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 35 -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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.02 0.03 22 1 -0.03 -0.03 0.05 0.02 0.02 -0.03 0.31 0.27 -0.47 23 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 24 1 -0.02 0.00 -0.00 0.02 -0.00 0.00 0.61 -0.02 0.14 25 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 30 6 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 -0.00 -0.00 -0.00 -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 -0.00 -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 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 37 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 39 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 49 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 50 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 51 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 53 1 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 54 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 55 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 56 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 57 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 145 146 147 A A A Frequencies -- 3099.9719 3104.3147 3154.4445 Red. masses -- 1.0999 1.1018 1.0852 Frc consts -- 6.2277 6.2558 6.3624 IR Inten -- 78.2741 25.8684 2.0193 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 8 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 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.06 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 1 -0.09 0.13 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 0.48 0.50 0.28 0.01 0.01 0.00 0.00 0.00 0.00 8 1 0.27 0.03 -0.25 0.01 0.00 -0.00 -0.00 -0.00 0.00 9 1 0.17 0.19 0.09 0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 -0.01 -0.01 -0.00 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 18 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 35 -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 6 -0.04 -0.01 0.01 0.03 -0.08 0.03 0.00 0.00 -0.00 22 1 0.15 0.13 -0.23 0.19 0.14 -0.26 -0.00 -0.00 0.00 23 1 -0.01 -0.01 0.00 -0.25 0.82 -0.07 -0.00 0.00 0.00 24 1 0.32 -0.01 0.08 -0.36 -0.01 -0.07 -0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 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 0.00 0.00 0.00 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 0.00 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 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.04 39 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.04 0.02 40 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.03 0.03 41 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.11 -0.09 0.27 43 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.36 -0.33 -0.32 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.14 0.48 -0.18 45 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.18 -0.16 0.46 46 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.04 -0.04 47 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 49 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 50 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 51 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 52 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 53 1 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 54 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 55 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 56 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 57 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 148 149 150 A A A Frequencies -- 3161.5476 3162.7103 3163.6073 Red. masses -- 1.0883 1.0857 1.0859 Frc consts -- 6.4088 6.3986 6.4034 IR Inten -- 12.9077 0.7866 0.3926 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 8 -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 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 35 -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 -0.01 0.00 -0.00 0.00 -0.00 21 6 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 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 27 6 0.00 0.00 0.00 0.04 0.02 0.01 -0.00 -0.00 -0.00 28 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.04 0.00 0.00 0.01 29 6 -0.00 -0.00 0.00 -0.03 -0.01 0.04 0.00 0.00 -0.00 30 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 31 1 -0.00 -0.00 -0.00 -0.13 -0.08 -0.02 -0.00 -0.00 -0.00 32 1 0.01 0.00 -0.01 0.37 0.10 -0.44 -0.04 -0.01 0.04 33 1 0.00 0.00 0.01 0.12 0.20 0.52 -0.02 -0.02 -0.07 34 1 -0.01 -0.00 -0.00 -0.42 -0.26 -0.07 0.06 0.04 0.01 35 1 0.00 0.00 -0.00 0.14 0.04 -0.17 -0.02 -0.01 0.02 36 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 38 6 0.02 0.02 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 39 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 40 6 0.03 -0.03 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 6 -0.01 -0.01 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.15 0.13 -0.38 -0.00 -0.00 0.01 0.00 0.00 -0.00 43 1 -0.33 0.31 0.30 0.01 -0.01 -0.01 -0.00 0.00 0.00 44 1 -0.04 0.13 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 -0.24 -0.22 0.62 0.00 0.00 -0.01 -0.00 -0.00 0.00 46 1 0.06 -0.05 -0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.00 47 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 48 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 49 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 0.03 50 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.02 -0.01 51 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.03 -0.03 52 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 53 1 0.00 -0.00 0.00 -0.02 0.01 -0.03 -0.10 0.06 -0.12 54 1 0.00 0.00 -0.00 -0.02 -0.05 0.04 -0.18 -0.40 0.35 55 1 -0.00 -0.00 -0.00 0.06 0.02 0.01 0.55 0.24 0.08 56 1 0.00 -0.00 0.00 -0.03 0.02 -0.04 -0.29 0.16 -0.39 57 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.03 -0.08 0.07 151 152 153 A A A Frequencies -- 3170.2218 3171.5285 3171.8465 Red. masses -- 1.0882 1.0871 1.0893 Frc consts -- 6.4440 6.4425 6.4567 IR Inten -- 7.6620 7.2928 15.2379 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 -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 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 7 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.03 -0.06 0.01 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.02 0.04 0.00 -0.00 -0.00 -0.00 16 1 0.00 0.00 0.00 -0.28 -0.50 -0.02 0.00 0.00 0.00 17 1 0.00 -0.00 0.00 -0.38 0.69 -0.12 0.00 -0.00 0.00 18 1 -0.00 0.00 -0.00 0.18 -0.00 0.03 -0.00 0.00 -0.00 19 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 21 6 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 0.01 0.00 0.00 -0.00 23 1 0.00 -0.00 -0.00 0.01 -0.03 0.00 -0.00 0.00 -0.00 24 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 26 6 0.02 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.05 -0.03 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 -0.03 -0.01 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.01 30 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.16 -0.10 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 32 1 0.39 0.11 -0.47 0.00 0.00 -0.00 -0.06 -0.02 0.07 33 1 -0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 34 1 0.52 0.33 0.09 0.00 0.00 0.00 -0.06 -0.04 -0.01 35 1 -0.25 -0.08 0.30 -0.00 -0.00 0.00 0.03 0.01 -0.04 36 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 37 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 40 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 48 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 49 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.03 0.02 -0.04 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 51 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.04 -0.04 52 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 53 1 -0.03 0.02 -0.04 -0.00 0.00 -0.00 -0.14 0.09 -0.17 54 1 -0.02 -0.05 0.04 -0.00 -0.00 0.00 -0.21 -0.47 0.40 55 1 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.06 -0.02 -0.01 56 1 0.05 -0.03 0.07 0.00 -0.00 0.00 0.39 -0.22 0.52 57 1 0.01 0.02 -0.01 0.00 0.00 -0.00 0.04 0.11 -0.09 154 155 156 A A A Frequencies -- 3172.3746 3180.4890 3181.3737 Red. masses -- 1.0912 1.0915 1.0964 Frc consts -- 6.4704 6.5050 6.5382 IR Inten -- 31.1185 21.0721 35.4612 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 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 0.01 0.00 17 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 35 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 -0.01 0.03 -0.01 -0.00 0.00 -0.00 21 6 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 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 0.04 0.01 -0.04 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.05 -0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 0.02 0.01 -0.02 0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 31 1 0.00 0.00 0.00 0.17 0.10 0.03 0.01 0.01 0.00 32 1 0.00 0.00 -0.00 -0.21 -0.06 0.25 -0.01 -0.00 0.01 33 1 0.00 0.00 0.00 0.13 0.21 0.56 0.01 0.01 0.03 34 1 0.00 0.00 0.00 -0.04 -0.03 -0.01 -0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 -0.42 -0.13 0.51 -0.03 -0.01 0.03 36 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 37 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 6 0.01 0.01 -0.03 0.00 0.00 -0.00 -0.01 -0.01 0.02 39 6 -0.01 0.04 -0.01 -0.00 0.00 -0.00 0.02 -0.05 0.02 40 6 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.03 -0.03 -0.03 41 6 0.02 0.02 -0.06 -0.00 -0.00 0.00 0.01 0.01 -0.03 42 1 -0.26 -0.23 0.66 0.01 0.01 -0.02 -0.14 -0.12 0.35 43 1 -0.16 0.15 0.14 0.02 -0.02 -0.02 -0.33 0.31 0.30 44 1 0.13 -0.45 0.17 0.01 -0.04 0.01 -0.18 0.60 -0.23 45 1 -0.12 -0.11 0.31 -0.01 -0.01 0.02 0.10 0.09 -0.26 46 1 0.04 -0.03 -0.03 0.00 -0.00 -0.00 -0.05 0.05 0.05 47 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 48 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 49 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 50 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 51 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 52 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 53 1 -0.00 0.00 -0.00 0.04 -0.03 0.05 0.00 -0.00 0.00 54 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.00 55 1 -0.00 -0.00 -0.00 0.05 0.02 0.01 0.02 0.01 0.00 56 1 0.00 -0.00 0.00 0.02 -0.01 0.03 0.00 -0.00 0.01 57 1 0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 157 158 159 A A A Frequencies -- 3183.9411 3186.5028 3187.9766 Red. masses -- 1.0934 1.0927 1.0950 Frc consts -- 6.5308 6.5373 6.5569 IR Inten -- 36.2243 16.2851 17.9514 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 8 -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 1 -0.00 0.00 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 7 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.02 -0.04 0.01 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.04 -0.06 -0.00 -0.00 -0.00 -0.00 16 1 -0.00 -0.01 -0.00 0.39 0.70 0.03 0.00 0.00 0.00 17 1 0.00 -0.00 0.00 -0.25 0.45 -0.08 -0.00 0.00 -0.00 18 1 -0.00 0.00 -0.00 0.25 -0.00 0.05 0.00 -0.00 0.00 19 35 -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 -0.01 0.01 -0.00 0.01 -0.03 0.01 21 6 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 -0.01 0.00 0.00 -0.00 23 1 0.00 -0.00 -0.00 -0.01 0.03 -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 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 26 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.04 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.03 -0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 30 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 31 1 0.08 0.05 0.01 -0.00 -0.00 -0.00 0.25 0.15 0.04 32 1 0.04 0.01 -0.05 0.00 0.00 -0.00 -0.08 -0.02 0.10 33 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.10 0.16 0.44 34 1 0.05 0.03 0.01 -0.00 -0.00 -0.00 0.47 0.29 0.08 35 1 0.07 0.02 -0.08 0.00 0.00 -0.00 0.34 0.11 -0.42 36 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 37 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 44 1 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 47 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 48 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 49 6 -0.02 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 50 6 -0.06 -0.03 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 51 6 -0.00 -0.02 0.02 -0.00 -0.00 0.00 0.00 0.01 -0.01 52 6 -0.02 0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.01 53 1 0.23 -0.15 0.29 0.00 -0.00 0.00 0.05 -0.03 0.06 54 1 0.08 0.18 -0.16 0.00 0.00 -0.00 -0.03 -0.08 0.07 55 1 0.67 0.29 0.10 0.00 0.00 0.00 -0.11 -0.05 -0.02 56 1 0.23 -0.13 0.31 0.00 -0.00 0.00 -0.03 0.02 -0.04 57 1 0.05 0.13 -0.11 0.00 0.00 -0.00 -0.01 -0.03 0.03 160 161 162 A A A Frequencies -- 3192.3780 3197.7959 3202.1488 Red. masses -- 1.0941 1.0919 1.0917 Frc consts -- 6.5696 6.5786 6.5953 IR Inten -- 7.8232 20.0031 9.4427 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 8 -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 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 9 1 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 10 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 19 35 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 20 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 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 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 26 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 28 6 0.00 0.01 0.02 0.00 0.00 0.01 -0.00 -0.00 -0.00 29 6 -0.01 -0.00 0.02 -0.01 -0.00 0.02 0.00 0.00 -0.00 30 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.01 0.00 0.00 0.00 31 1 0.37 0.22 0.06 0.66 0.40 0.11 -0.02 -0.01 -0.00 32 1 0.15 0.04 -0.18 0.16 0.04 -0.19 -0.01 -0.00 0.01 33 1 -0.04 -0.07 -0.18 -0.03 -0.04 -0.11 0.00 0.00 0.00 34 1 -0.12 -0.07 -0.02 -0.06 -0.04 -0.01 0.00 0.00 0.00 35 1 -0.06 -0.02 0.08 -0.03 -0.01 0.03 0.01 0.00 -0.01 36 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 37 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 39 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 41 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 47 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 48 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.03 -0.06 0.05 49 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.02 50 6 0.02 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 51 6 0.01 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.00 52 6 -0.04 0.02 -0.04 0.03 -0.02 0.03 -0.00 0.00 -0.00 53 1 0.40 -0.25 0.50 -0.30 0.18 -0.37 0.03 -0.02 0.04 54 1 -0.12 -0.26 0.23 0.06 0.13 -0.11 -0.02 -0.04 0.04 55 1 -0.21 -0.09 -0.03 0.07 0.03 0.01 -0.09 -0.04 -0.01 56 1 -0.05 0.03 -0.07 0.01 -0.01 0.02 -0.15 0.08 -0.19 57 1 -0.03 -0.07 0.06 0.02 0.05 -0.05 0.30 0.69 -0.59 163 164 165 A A A Frequencies -- 3203.2484 3212.6636 3220.9430 Red. masses -- 1.0943 1.0906 1.0903 Frc consts -- 6.6154 6.6322 6.6643 IR Inten -- 4.5802 10.9929 2.0509 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 8 -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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 -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 0.04 -0.07 0.01 12 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.08 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.05 -0.09 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 1 0.14 -0.25 0.04 0.00 -0.00 0.00 0.01 -0.02 0.00 18 1 0.93 0.00 0.18 0.00 0.00 0.00 0.02 0.00 0.00 19 35 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.47 0.86 -0.17 21 6 -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 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 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 -0.01 -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 0.00 0.00 0.00 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 0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.01 -0.04 36 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 6 0.00 -0.00 -0.00 -0.05 0.05 0.05 0.00 -0.00 -0.00 38 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 39 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 40 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.01 0.03 -0.01 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.05 0.05 -0.13 -0.00 -0.00 0.00 46 1 -0.00 0.00 0.00 0.60 -0.56 -0.54 -0.01 0.01 0.01 47 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 48 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 49 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 52 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 53 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 54 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 55 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 57 1 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 35 and mass 78.91834 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 6 and mass 12.00000 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 1 and mass 1.00783 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 1 and mass 1.00783 Atom 57 has atomic number 1 and mass 1.00783 Molecular mass: 488.09047 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10223.303545 22188.508511 23826.744482 X 0.999685 -0.024465 0.005640 Y 0.024459 0.999700 0.001141 Z -0.005666 -0.001003 0.999983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00847 0.00390 0.00364 Rotational constants (GHZ): 0.17653 0.08134 0.07574 Zero-point vibrational energy 1204618.9 (Joules/Mol) 287.91083 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.65 30.97 35.30 50.63 66.65 (Kelvin) 69.72 88.87 100.30 116.99 131.52 139.39 185.05 195.12 249.77 275.79 301.37 305.32 315.29 322.91 342.22 354.69 360.43 373.49 380.14 398.08 427.37 430.77 454.18 516.15 564.18 583.13 585.36 589.83 600.84 650.15 660.85 700.01 731.48 741.79 777.89 788.40 837.04 886.67 910.43 911.41 914.27 929.32 964.38 980.39 1007.85 1019.43 1027.17 1028.92 1032.62 1035.51 1072.14 1094.34 1105.06 1110.83 1116.01 1152.41 1240.41 1243.81 1247.19 1296.18 1312.39 1330.57 1341.34 1351.39 1356.43 1364.91 1426.35 1430.34 1434.18 1435.59 1438.71 1453.77 1456.07 1459.22 1459.53 1462.46 1463.09 1466.24 1490.21 1501.88 1503.79 1505.91 1551.18 1553.69 1567.53 1570.89 1572.97 1579.58 1581.50 1590.02 1596.40 1609.61 1627.32 1687.72 1694.31 1698.63 1699.74 1709.16 1718.18 1738.59 1739.98 1744.36 1822.34 1863.94 1865.96 1869.99 1880.31 1919.12 1949.52 1950.96 1960.04 1974.35 2024.31 2035.18 2077.52 2107.65 2108.49 2113.01 2131.59 2135.10 2139.23 2148.60 2167.74 2182.92 2186.04 2188.30 2294.42 2310.67 2313.46 2316.30 2332.72 2333.33 2336.69 2343.56 4343.61 4361.12 4410.93 4417.46 4457.15 4460.17 4466.42 4538.54 4548.76 4550.43 4551.73 4561.24 4563.12 4563.58 4564.34 4576.01 4577.29 4580.98 4584.67 4586.79 4593.12 4600.92 4607.18 4608.76 4622.31 4634.22 Zero-point correction= 0.458815 (Hartree/Particle) Thermal correction to Energy= 0.487004 Thermal correction to Enthalpy= 0.487948 Thermal correction to Gibbs Free Energy= 0.397520 Sum of electronic and zero-point Energies= -4073.215259 Sum of electronic and thermal Energies= -4073.187070 Sum of electronic and thermal Enthalpies= -4073.186126 Sum of electronic and thermal Free Energies= -4073.276554 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 305.600 110.818 190.322 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.444 Rotational 0.889 2.981 36.934 Vibrational 303.822 104.856 108.945 Vibration 1 0.593 1.987 7.495 Vibration 2 0.593 1.985 6.488 Vibration 3 0.593 1.985 6.229 Vibration 4 0.594 1.982 5.513 Vibration 5 0.595 1.979 4.969 Vibration 6 0.595 1.978 4.879 Vibration 7 0.597 1.973 4.400 Vibration 8 0.598 1.969 4.161 Vibration 9 0.600 1.962 3.859 Vibration 10 0.602 1.955 3.630 Vibration 11 0.603 1.951 3.516 Vibration 12 0.611 1.925 2.967 Vibration 13 0.613 1.918 2.865 Vibration 14 0.627 1.875 2.396 Vibration 15 0.634 1.851 2.211 Vibration 16 0.642 1.826 2.048 Vibration 17 0.643 1.822 2.025 Vibration 18 0.647 1.812 1.966 Vibration 19 0.649 1.804 1.923 Vibration 20 0.656 1.783 1.819 Vibration 21 0.661 1.769 1.755 Vibration 22 0.663 1.762 1.727 Vibration 23 0.668 1.747 1.665 Vibration 24 0.671 1.739 1.634 Vibration 25 0.678 1.717 1.554 Vibration 26 0.691 1.679 1.434 Vibration 27 0.692 1.675 1.420 Vibration 28 0.703 1.644 1.332 Vibration 29 0.734 1.557 1.128 Vibration 30 0.760 1.487 0.992 Vibration 31 0.770 1.459 0.943 Vibration 32 0.772 1.455 0.938 Vibration 33 0.774 1.449 0.927 Vibration 34 0.781 1.432 0.900 Vibration 35 0.811 1.357 0.790 Vibration 36 0.817 1.340 0.768 Vibration 37 0.843 1.280 0.693 Vibration 38 0.864 1.231 0.637 Vibration 39 0.871 1.216 0.620 Vibration 40 0.896 1.160 0.564 Vibration 41 0.903 1.144 0.548 Vibration 42 0.939 1.071 0.482 Vibration 43 0.976 0.997 0.423 Q Log10(Q) Ln(Q) Total Bot 0.142463-182 -182.846298 -421.019161 Total V=0 0.156249D+29 28.193816 64.918661 Vib (Bot) 0.127720-198 -198.893740 -457.969762 Vib (Bot) 1 0.159830D+02 1.203657 2.771523 Vib (Bot) 2 0.962309D+01 0.983314 2.264165 Vib (Bot) 3 0.844177D+01 0.926433 2.133191 Vib (Bot) 4 0.588182D+01 0.769512 1.771866 Vib (Bot) 5 0.446430D+01 0.649754 1.496113 Vib (Bot) 6 0.426688D+01 0.630111 1.450884 Vib (Bot) 7 0.334242D+01 0.524061 1.206695 Vib (Bot) 8 0.295864D+01 0.471092 1.084728 Vib (Bot) 9 0.253213D+01 0.403486 0.929060 Vib (Bot) 10 0.224869D+01 0.351930 0.810350 Vib (Bot) 11 0.211955D+01 0.326243 0.751203 Vib (Bot) 12 0.158560D+01 0.200193 0.460961 Vib (Bot) 13 0.150110D+01 0.176408 0.406196 Vib (Bot) 14 0.115948D+01 0.064264 0.147974 Vib (Bot) 15 0.104348D+01 0.018485 0.042563 Vib (Bot) 16 0.948424D+00 -0.022997 -0.052953 Vib (Bot) 17 0.935123D+00 -0.029131 -0.067077 Vib (Bot) 18 0.902957D+00 -0.044333 -0.102081 Vib (Bot) 19 0.879683D+00 -0.055674 -0.128194 Vib (Bot) 20 0.825187D+00 -0.083448 -0.192145 Vib (Bot) 21 0.792996D+00 -0.100729 -0.231937 Vib (Bot) 22 0.778904D+00 -0.108516 -0.249868 Vib (Bot) 23 0.748377D+00 -0.125880 -0.289849 Vib (Bot) 24 0.733609D+00 -0.134535 -0.309779 Vib (Bot) 25 0.696104D+00 -0.157326 -0.362257 Vib (Bot) 26 0.641316D+00 -0.192928 -0.444233 Vib (Bot) 27 0.635401D+00 -0.196952 -0.453498 Vib (Bot) 28 0.597027D+00 -0.224006 -0.515793 Vib (Bot) 29 0.511348D+00 -0.291283 -0.670704 Vib (Bot) 30 0.457142D+00 -0.339948 -0.782760 Vib (Bot) 31 0.438055D+00 -0.358471 -0.825410 Vib (Bot) 32 0.435891D+00 -0.360622 -0.830362 Vib (Bot) 33 0.431587D+00 -0.364932 -0.840286 Vib (Bot) 34 0.421236D+00 -0.375474 -0.864562 Vib (Bot) 35 0.378918D+00 -0.421455 -0.970436 Vib (Bot) 36 0.370522D+00 -0.431186 -0.992842 Vib (Bot) 37 0.341818D+00 -0.466204 -1.073475 Vib (Bot) 38 0.320852D+00 -0.493695 -1.136776 Vib (Bot) 39 0.314347D+00 -0.502590 -1.157257 Vib (Bot) 40 0.292858D+00 -0.533343 -1.228068 Vib (Bot) 41 0.286952D+00 -0.542191 -1.248440 Vib (Bot) 42 0.261462D+00 -0.582591 -1.341466 Vib (Bot) 43 0.238237D+00 -0.622991 -1.434490 Vib (V=0) 0.140079D+13 12.146374 27.968061 Vib (V=0) 1 0.164908D+02 1.217241 2.802802 Vib (V=0) 2 0.101361D+02 1.005869 2.316100 Vib (V=0) 3 0.895656D+01 0.952141 2.192386 Vib (V=0) 4 0.640303D+01 0.806386 1.856772 Vib (V=0) 5 0.499221D+01 0.698293 1.607880 Vib (V=0) 6 0.479608D+01 0.680886 1.567799 Vib (V=0) 7 0.387961D+01 0.588788 1.355734 Vib (V=0) 8 0.350059D+01 0.544141 1.252931 Vib (V=0) 9 0.308102D+01 0.488695 1.125261 Vib (V=0) 10 0.280361D+01 0.447718 1.030909 Vib (V=0) 11 0.267773D+01 0.427766 0.984968 Vib (V=0) 12 0.216256D+01 0.334969 0.771294 Vib (V=0) 13 0.208218D+01 0.318518 0.733415 Vib (V=0) 14 0.176270D+01 0.246177 0.566844 Vib (V=0) 15 0.165709D+01 0.219346 0.505063 Vib (V=0) 16 0.157215D+01 0.196494 0.452445 Vib (V=0) 17 0.156040D+01 0.193237 0.444944 Vib (V=0) 18 0.153215D+01 0.185301 0.426671 Vib (V=0) 19 0.151185D+01 0.179509 0.413335 Vib (V=0) 20 0.146485D+01 0.165793 0.381752 Vib (V=0) 21 0.143747D+01 0.157598 0.362882 Vib (V=0) 22 0.142558D+01 0.153990 0.354576 Vib (V=0) 23 0.140004D+01 0.146140 0.336499 Vib (V=0) 24 0.138780D+01 0.142326 0.327717 Vib (V=0) 25 0.135707D+01 0.132601 0.305324 Vib (V=0) 26 0.131320D+01 0.118329 0.272463 Vib (V=0) 27 0.130854D+01 0.116787 0.268911 Vib (V=0) 28 0.127874D+01 0.106783 0.245878 Vib (V=0) 29 0.121518D+01 0.084639 0.194889 Vib (V=0) 30 0.117748D+01 0.070954 0.163377 Vib (V=0) 31 0.116475D+01 0.066233 0.152506 Vib (V=0) 32 0.116333D+01 0.065701 0.151283 Vib (V=0) 33 0.116051D+01 0.064647 0.148856 Vib (V=0) 34 0.115379D+01 0.062126 0.143051 Vib (V=0) 35 0.112736D+01 0.052062 0.119877 Vib (V=0) 36 0.112232D+01 0.050118 0.115401 Vib (V=0) 37 0.110567D+01 0.043627 0.100454 Vib (V=0) 38 0.109409D+01 0.039054 0.089925 Vib (V=0) 39 0.109060D+01 0.037667 0.086733 Vib (V=0) 40 0.107945D+01 0.033204 0.076454 Vib (V=0) 41 0.107649D+01 0.032010 0.073706 Vib (V=0) 42 0.106424D+01 0.027038 0.062257 Vib (V=0) 43 0.105386D+01 0.022781 0.052456 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.423842D+09 8.627204 19.864872 Rotational 0.263171D+08 7.420238 17.085729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000058592 0.000005538 0.000019419 2 8 0.000022103 -0.000015070 -0.000012219 3 6 -0.000026713 -0.000001845 0.000001183 4 6 0.000031011 0.000001929 -0.000000497 5 6 -0.000006062 0.000003268 0.000001595 6 1 0.000001219 -0.000000006 0.000001032 7 1 -0.000002084 -0.000004917 0.000000332 8 1 -0.000002096 -0.000001101 0.000000186 9 1 0.000001355 -0.000003325 0.000002755 10 6 -0.000002692 -0.000004790 0.000000097 11 6 0.000011973 0.000003188 -0.000000705 12 6 -0.000029761 -0.000016370 0.000004879 13 6 0.000022083 0.000011657 -0.000008365 14 6 -0.000006287 -0.000016749 0.000008026 15 6 0.000002285 0.000006101 -0.000008240 16 1 -0.000000429 -0.000004674 -0.000001872 17 1 -0.000003217 -0.000004859 -0.000000643 18 1 -0.000002387 -0.000006698 0.000000797 19 35 0.000004920 0.000004212 -0.000003971 20 1 -0.000002272 -0.000001200 -0.000000316 21 6 0.000010760 0.000001888 -0.000001921 22 1 -0.000000205 -0.000002989 0.000001804 23 1 -0.000000158 -0.000001518 0.000000829 24 1 0.000001910 -0.000002624 0.000000489 25 6 0.000003181 0.000000929 0.000003358 26 6 -0.000003930 0.000002331 0.000000978 27 6 -0.000002904 -0.000002317 0.000002868 28 6 -0.000003675 -0.000004009 -0.000001747 29 6 0.000000165 0.000007624 -0.000003450 30 6 -0.000001059 0.000000244 -0.000005259 31 1 -0.000000747 -0.000000255 0.000000318 32 1 -0.000002620 0.000000761 0.000000107 33 1 -0.000003202 0.000001824 -0.000001769 34 1 -0.000003059 0.000001097 -0.000002684 35 1 -0.000000828 -0.000000068 -0.000001384 36 6 0.000028063 0.000009507 0.000010538 37 6 0.000000273 0.000000343 -0.000001597 38 6 -0.000004448 0.000003250 0.000002760 39 6 -0.000002610 0.000006246 0.000007565 40 6 0.000006411 -0.000001468 -0.000008356 41 6 -0.000008549 0.000000963 -0.000008099 42 1 0.000001616 0.000003455 0.000000752 43 1 -0.000001194 0.000004530 0.000001792 44 1 0.000001079 0.000003318 0.000000340 45 1 0.000001531 0.000002288 0.000000324 46 1 0.000000656 0.000001999 -0.000000767 47 6 0.000014394 0.000000278 -0.000017158 48 6 -0.000001160 -0.000004456 0.000008117 49 6 -0.000000762 0.000005776 0.000002346 50 6 0.000001949 0.000006612 -0.000001604 51 6 0.000005031 -0.000004968 0.000003139 52 6 0.000002131 0.000001271 -0.000000973 53 1 -0.000000138 0.000000095 -0.000000175 54 1 0.000000094 0.000000445 0.000001063 55 1 0.000003205 0.000000053 0.000001618 56 1 0.000003728 0.000000926 0.000001278 57 1 0.000000715 0.000002332 0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058592 RMS 0.000008324 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016115 RMS 0.000003109 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 --- 0.00069 0.00174 0.00219 0.00269 0.00332 Eigenvalues --- 0.00364 0.00649 0.00731 0.01231 0.01255 Eigenvalues --- 0.01372 0.01609 0.01677 0.01682 0.01698 Eigenvalues --- 0.01712 0.01716 0.01723 0.01726 0.01818 Eigenvalues --- 0.01901 0.02034 0.02091 0.02131 0.02200 Eigenvalues --- 0.02332 0.02356 0.02366 0.02394 0.02445 Eigenvalues --- 0.02456 0.02467 0.02476 0.02501 0.02650 Eigenvalues --- 0.02662 0.02673 0.02712 0.02817 0.02829 Eigenvalues --- 0.02849 0.02882 0.02883 0.02897 0.02917 Eigenvalues --- 0.02935 0.03416 0.03888 0.04305 0.04409 Eigenvalues --- 0.04452 0.04490 0.04554 0.04847 0.05637 Eigenvalues --- 0.06343 0.07791 0.08440 0.10121 0.10774 Eigenvalues --- 0.10814 0.10848 0.10930 0.10982 0.11439 Eigenvalues --- 0.11458 0.11537 0.11570 0.11889 0.11946 Eigenvalues --- 0.11964 0.11977 0.12137 0.12184 0.12320 Eigenvalues --- 0.12330 0.12344 0.12366 0.12519 0.12890 Eigenvalues --- 0.12917 0.12929 0.13400 0.13736 0.14456 Eigenvalues --- 0.14593 0.14741 0.15116 0.15410 0.15738 Eigenvalues --- 0.16104 0.17327 0.17440 0.17960 0.18939 Eigenvalues --- 0.19008 0.19023 0.19127 0.19216 0.19517 Eigenvalues --- 0.19525 0.19540 0.19927 0.20835 0.21719 Eigenvalues --- 0.22024 0.22166 0.22905 0.23755 0.24333 Eigenvalues --- 0.24839 0.25882 0.26853 0.27129 0.27950 Eigenvalues --- 0.28671 0.28909 0.29232 0.31155 0.32681 Eigenvalues --- 0.33220 0.33316 0.33513 0.33603 0.34274 Eigenvalues --- 0.34307 0.35209 0.35326 0.35336 0.35396 Eigenvalues --- 0.35453 0.35471 0.35567 0.35575 0.35691 Eigenvalues --- 0.35734 0.35761 0.35831 0.35876 0.36008 Eigenvalues --- 0.36179 0.36433 0.36549 0.36933 0.36970 Eigenvalues --- 0.39743 0.39941 0.40295 0.40548 0.40614 Eigenvalues --- 0.40696 0.40829 0.41355 0.45121 0.45209 Eigenvalues --- 0.45448 0.45488 0.45502 0.45599 0.45668 Eigenvalues --- 0.46059 0.49670 0.49802 0.49974 0.50137 Angle between quadratic step and forces= 78.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00142672 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19750 -0.00001 0.00000 0.00016 0.00016 3.19767 R2 3.78462 0.00002 0.00000 0.00020 0.00020 3.78482 R3 3.50727 0.00000 0.00000 -0.00015 -0.00015 3.50712 R4 3.64458 -0.00002 0.00000 -0.00031 -0.00031 3.64427 R5 3.54404 0.00001 0.00000 0.00035 0.00035 3.54439 R6 2.75551 -0.00001 0.00000 -0.00011 -0.00011 2.75539 R7 2.91534 -0.00000 0.00000 0.00000 0.00000 2.91534 R8 2.87720 0.00000 0.00000 0.00000 0.00000 2.87720 R9 2.89731 0.00000 0.00000 0.00004 0.00004 2.89736 R10 2.87521 -0.00001 0.00000 -0.00001 -0.00001 2.87519 R11 2.06025 -0.00000 0.00000 -0.00001 -0.00001 2.06024 R12 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 R13 2.06101 0.00000 0.00000 0.00001 0.00001 2.06101 R14 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R15 2.63639 -0.00000 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0.00000 -0.00002 -0.00002 0.01366 D161 -0.02432 -0.00000 0.00000 0.00002 0.00002 -0.02431 D162 3.12590 -0.00000 0.00000 0.00001 0.00001 3.12591 D163 3.12573 0.00000 0.00000 0.00001 0.00001 3.12574 D164 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00723 D165 -0.00833 0.00000 0.00000 -0.00000 -0.00000 -0.00834 D166 -3.13495 -0.00000 0.00000 -0.00003 -0.00003 -3.13498 D167 3.12464 0.00000 0.00000 0.00000 0.00000 3.12464 D168 -0.00198 -0.00000 0.00000 -0.00002 -0.00002 -0.00200 D169 0.04253 -0.00000 0.00000 -0.00000 -0.00000 0.04253 D170 -3.09557 0.00000 0.00000 -0.00006 -0.00006 -3.09563 D171 -3.11395 0.00000 0.00000 0.00003 0.00003 -3.11393 D172 0.03113 0.00000 0.00000 -0.00003 -0.00003 0.03110 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.007757 0.001800 NO RMS Displacement 0.001427 0.001200 NO Predicted change in Energy=-4.594878D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6921 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0028 -DE/DX = 0.0 ! ! R3 R(1,25) 1.8559 -DE/DX = 0.0 ! ! R4 R(1,36) 1.9285 -DE/DX = 0.0 ! ! R5 R(1,47) 1.8756 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4581 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5427 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5226 -DE/DX = 0.0 ! ! R9 R(3,21) 1.5332 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5215 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0902 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0906 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0924 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3951 -DE/DX = 0.0 ! ! R16 R(10,15) 1.3988 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3879 -DE/DX = 0.0 ! ! R18 R(11,20) 1.0795 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3848 -DE/DX = 0.0 ! ! R20 R(12,19) 1.9274 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3928 -DE/DX = 0.0 ! ! R22 R(13,18) 1.0813 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3886 -DE/DX = 0.0 ! ! R24 R(14,17) 1.0834 -DE/DX = 0.0 ! ! R25 R(15,16) 1.0826 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0919 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0912 -DE/DX = 0.0 ! ! R28 R(21,24) 1.0917 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3977 -DE/DX = 0.0 ! ! R30 R(25,30) 1.3956 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3906 -DE/DX = 0.0 ! ! R32 R(26,35) 1.083 -DE/DX = 0.0 ! ! R33 R(27,28) 1.3919 -DE/DX = 0.0 ! ! R34 R(27,34) 1.0836 -DE/DX = 0.0 ! ! R35 R(28,29) 1.3905 -DE/DX = 0.0 ! ! R36 R(28,33) 1.0834 -DE/DX = 0.0 ! ! R37 R(29,30) 1.3932 -DE/DX = 0.0 ! ! R38 R(29,32) 1.0838 -DE/DX = 0.0 ! ! R39 R(30,31) 1.0816 -DE/DX = 0.0 ! ! R40 R(36,37) 1.3994 -DE/DX = 0.0 ! ! R41 R(36,41) 1.4003 -DE/DX = 0.0 ! ! R42 R(37,38) 1.3951 -DE/DX = 0.0 ! ! R43 R(37,46) 1.0801 -DE/DX = 0.0 ! ! R44 R(38,39) 1.3896 -DE/DX = 0.0 ! ! R45 R(38,45) 1.0843 -DE/DX = 0.0 ! ! R46 R(39,40) 1.3925 -DE/DX = 0.0 ! ! R47 R(39,44) 1.0838 -DE/DX = 0.0 ! ! R48 R(40,41) 1.3906 -DE/DX = 0.0 ! ! R49 R(40,43) 1.0842 -DE/DX = 0.0 ! ! R50 R(41,42) 1.0835 -DE/DX = 0.0 ! ! R51 R(47,48) 1.3976 -DE/DX = 0.0 ! ! R52 R(47,52) 1.4014 -DE/DX = 0.0 ! ! R53 R(48,49) 1.3931 -DE/DX = 0.0 ! ! R54 R(48,57) 1.081 -DE/DX = 0.0 ! ! R55 R(49,50) 1.3895 -DE/DX = 0.0 ! ! R56 R(49,56) 1.0836 -DE/DX = 0.0 ! ! R57 R(50,51) 1.3926 -DE/DX = 0.0 ! ! R58 R(50,55) 1.0835 -DE/DX = 0.0 ! ! R59 R(51,52) 1.3896 -DE/DX = 0.0 ! ! R60 R(51,54) 1.0836 -DE/DX = 0.0 ! ! R61 R(52,53) 1.0818 -DE/DX = 0.0 ! ! A1 A(2,1,4) 74.4454 -DE/DX = 0.0 ! ! A2 A(2,1,25) 118.4787 -DE/DX = 0.0 ! ! A3 A(2,1,36) 87.3965 -DE/DX = 0.0 ! ! A4 A(2,1,47) 129.9382 -DE/DX = 0.0 ! ! A5 A(4,1,25) 97.5923 -DE/DX = 0.0 ! ! A6 A(4,1,36) 161.476 -DE/DX = 0.0 ! ! A7 A(4,1,47) 94.5669 -DE/DX = 0.0 ! ! A8 A(25,1,36) 94.2421 -DE/DX = 0.0 ! ! A9 A(25,1,47) 111.282 -DE/DX = 0.0 ! ! A10 A(36,1,47) 94.3481 -DE/DX = 0.0 ! ! A11 A(1,2,3) 101.8907 -DE/DX = 0.0 ! ! A12 A(2,3,4) 97.0353 -DE/DX = 0.0 ! ! A13 A(2,3,10) 110.0998 -DE/DX = 0.0 ! ! A14 A(2,3,21) 107.7492 -DE/DX = 0.0 ! ! A15 A(4,3,10) 117.5134 -DE/DX = 0.0 ! ! A16 A(4,3,21) 113.2335 -DE/DX = 0.0 ! ! A17 A(10,3,21) 110.0894 -DE/DX = 0.0 ! ! A18 A(1,4,3) 86.4253 -DE/DX = 0.0 ! ! A19 A(1,4,5) 120.7781 -DE/DX = 0.0 ! ! A20 A(1,4,9) 109.8752 -DE/DX = 0.0 ! ! A21 A(3,4,5) 119.4526 -DE/DX = 0.0 ! ! A22 A(3,4,9) 109.5801 -DE/DX = 0.0 ! ! A23 A(5,4,9) 108.8958 -DE/DX = 0.0 ! ! A24 A(4,5,6) 111.4127 -DE/DX = 0.0 ! ! A25 A(4,5,7) 112.6767 -DE/DX = 0.0 ! ! A26 A(4,5,8) 110.5708 -DE/DX = 0.0 ! ! A27 A(6,5,7) 107.6021 -DE/DX = 0.0 ! ! A28 A(6,5,8) 106.9888 -DE/DX = 0.0 ! ! A29 A(7,5,8) 107.3247 -DE/DX = 0.0 ! ! A30 A(3,10,11) 121.075 -DE/DX = 0.0 ! ! A31 A(3,10,15) 120.3447 -DE/DX = 0.0 ! ! A32 A(11,10,15) 118.5422 -DE/DX = 0.0 ! ! A33 A(10,11,12) 119.7493 -DE/DX = 0.0 ! ! A34 A(10,11,20) 119.6859 -DE/DX = 0.0 ! ! A35 A(12,11,20) 120.5605 -DE/DX = 0.0 ! ! A36 A(11,12,13) 122.1412 -DE/DX = 0.0 ! ! A37 A(11,12,19) 118.7793 -DE/DX = 0.0 ! ! A38 A(13,12,19) 119.0789 -DE/DX = 0.0 ! ! A39 A(12,13,14) 118.0042 -DE/DX = 0.0 ! ! A40 A(12,13,18) 121.1015 -DE/DX = 0.0 ! ! A41 A(14,13,18) 120.8939 -DE/DX = 0.0 ! ! A42 A(13,14,15) 120.711 -DE/DX = 0.0 ! ! A43 A(13,14,17) 119.3648 -DE/DX = 0.0 ! ! A44 A(15,14,17) 119.9242 -DE/DX = 0.0 ! ! A45 A(10,15,14) 120.848 -DE/DX = 0.0 ! ! A46 A(10,15,16) 120.1114 -DE/DX = 0.0 ! ! A47 A(14,15,16) 119.0405 -DE/DX = 0.0 ! ! A48 A(3,21,22) 110.5267 -DE/DX = 0.0 ! ! A49 A(3,21,23) 111.0433 -DE/DX = 0.0 ! ! A50 A(3,21,24) 109.9383 -DE/DX = 0.0 ! ! A51 A(22,21,23) 108.3519 -DE/DX = 0.0 ! ! A52 A(22,21,24) 108.6734 -DE/DX = 0.0 ! ! A53 A(23,21,24) 108.2353 -DE/DX = 0.0 ! ! A54 A(1,25,26) 117.1482 -DE/DX = 0.0 ! ! A55 A(1,25,30) 124.1854 -DE/DX = 0.0 ! ! A56 A(26,25,30) 118.6541 -DE/DX = 0.0 ! ! A57 A(25,26,27) 120.8104 -DE/DX = 0.0 ! ! A58 A(25,26,35) 120.037 -DE/DX = 0.0 ! ! A59 A(27,26,35) 119.1508 -DE/DX = 0.0 ! ! A60 A(26,27,28) 120.1536 -DE/DX = 0.0 ! ! A61 A(26,27,34) 119.6356 -DE/DX = 0.0 ! ! A62 A(28,27,34) 120.2098 -DE/DX = 0.0 ! ! A63 A(27,28,29) 119.4526 -DE/DX = 0.0 ! ! A64 A(27,28,33) 120.272 -DE/DX = 0.0 ! ! A65 A(29,28,33) 120.2748 -DE/DX = 0.0 ! ! A66 A(28,29,30) 120.3698 -DE/DX = 0.0 ! ! A67 A(28,29,32) 120.136 -DE/DX = 0.0 ! ! A68 A(30,29,32) 119.4941 -DE/DX = 0.0 ! ! A69 A(25,30,29) 120.5554 -DE/DX = 0.0 ! ! A70 A(25,30,31) 120.6493 -DE/DX = 0.0 ! ! A71 A(29,30,31) 118.7864 -DE/DX = 0.0 ! ! A72 A(1,36,37) 124.1618 -DE/DX = 0.0 ! ! A73 A(1,36,41) 118.5208 -DE/DX = 0.0 ! ! A74 A(37,36,41) 117.2702 -DE/DX = 0.0 ! ! A75 A(36,37,38) 121.3302 -DE/DX = 0.0 ! ! A76 A(36,37,46) 119.6739 -DE/DX = 0.0 ! ! A77 A(38,37,46) 118.9959 -DE/DX = 0.0 ! ! A78 A(37,38,39) 120.4033 -DE/DX = 0.0 ! ! A79 A(37,38,45) 119.5153 -DE/DX = 0.0 ! ! A80 A(39,38,45) 120.0813 -DE/DX = 0.0 ! ! A81 A(38,39,40) 119.135 -DE/DX = 0.0 ! ! A82 A(38,39,44) 120.4726 -DE/DX = 0.0 ! ! A83 A(40,39,44) 120.3925 -DE/DX = 0.0 ! ! A84 A(39,40,41) 120.1205 -DE/DX = 0.0 ! ! A85 A(39,40,43) 120.1457 -DE/DX = 0.0 ! ! A86 A(41,40,43) 119.7337 -DE/DX = 0.0 ! ! A87 A(36,41,40) 121.7395 -DE/DX = 0.0 ! ! A88 A(36,41,42) 119.9687 -DE/DX = 0.0 ! ! A89 A(40,41,42) 118.2918 -DE/DX = 0.0 ! ! A90 A(1,47,48) 121.5662 -DE/DX = 0.0 ! ! A91 A(1,47,52) 120.2992 -DE/DX = 0.0 ! ! A92 A(48,47,52) 117.9701 -DE/DX = 0.0 ! ! A93 A(47,48,49) 121.009 -DE/DX = 0.0 ! ! A94 A(47,48,57) 120.0876 -DE/DX = 0.0 ! ! A95 A(49,48,57) 118.9034 -DE/DX = 0.0 ! ! A96 A(48,49,50) 120.274 -DE/DX = 0.0 ! ! A97 A(48,49,56) 119.5393 -DE/DX = 0.0 ! ! A98 A(50,49,56) 120.185 -DE/DX = 0.0 ! ! A99 A(49,50,51) 119.4213 -DE/DX = 0.0 ! ! A100 A(49,50,55) 120.3425 -DE/DX = 0.0 ! ! A101 A(51,50,55) 120.2343 -DE/DX = 0.0 ! ! A102 A(50,51,52) 120.1401 -DE/DX = 0.0 ! ! A103 A(50,51,54) 120.1922 -DE/DX = 0.0 ! ! A104 A(52,51,54) 119.6622 -DE/DX = 0.0 ! ! A105 A(47,52,51) 121.1267 -DE/DX = 0.0 ! ! A106 A(47,52,53) 120.4249 -DE/DX = 0.0 ! ! A107 A(51,52,53) 118.4482 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 3.2536 -DE/DX = 0.0 ! ! D2 D(25,1,2,3) 93.5417 -DE/DX = 0.0 ! ! D3 D(36,1,2,3) -173.0429 -DE/DX = 0.0 ! ! D4 D(47,1,2,3) -79.5507 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -3.0148 -DE/DX = 0.0 ! ! D6 D(2,1,4,5) 119.4118 -DE/DX = 0.0 ! ! D7 D(2,1,4,9) -112.5546 -DE/DX = 0.0 ! ! D8 D(25,1,4,3) -120.5462 -DE/DX = 0.0 ! ! D9 D(25,1,4,5) 1.8803 -DE/DX = 0.0 ! ! D10 D(25,1,4,9) 129.914 -DE/DX = 0.0 ! ! D11 D(36,1,4,3) 8.7037 -DE/DX = 0.0 ! ! D12 D(36,1,4,5) 131.1303 -DE/DX = 0.0 ! ! D13 D(36,1,4,9) -100.8361 -DE/DX = 0.0 ! ! D14 D(47,1,4,3) 127.245 -DE/DX = 0.0 ! ! D15 D(47,1,4,5) -110.3284 -DE/DX = 0.0 ! ! D16 D(47,1,4,9) 17.7052 -DE/DX = 0.0 ! ! D17 D(2,1,25,26) 16.8532 -DE/DX = 0.0 ! ! D18 D(2,1,25,30) -161.8502 -DE/DX = 0.0 ! ! D19 D(4,1,25,26) 93.2343 -DE/DX = 0.0 ! ! D20 D(4,1,25,30) -85.469 -DE/DX = 0.0 ! ! D21 D(36,1,25,26) -72.4833 -DE/DX = 0.0 ! ! D22 D(36,1,25,30) 108.8134 -DE/DX = 0.0 ! ! D23 D(47,1,25,26) -168.8263 -DE/DX = 0.0 ! ! D24 D(47,1,25,30) 12.4704 -DE/DX = 0.0 ! ! D25 D(2,1,36,37) 19.8183 -DE/DX = 0.0 ! ! D26 D(2,1,36,41) -162.7521 -DE/DX = 0.0 ! ! D27 D(4,1,36,37) 8.5229 -DE/DX = 0.0 ! ! D28 D(4,1,36,41) -174.0475 -DE/DX = 0.0 ! ! D29 D(25,1,36,37) 138.1948 -DE/DX = 0.0 ! ! D30 D(25,1,36,41) -44.3756 -DE/DX = 0.0 ! ! D31 D(47,1,36,37) -110.0497 -DE/DX = 0.0 ! ! D32 D(47,1,36,41) 67.3799 -DE/DX = 0.0 ! ! D33 D(2,1,47,48) -58.7633 -DE/DX = 0.0 ! ! D34 D(2,1,47,52) 116.4798 -DE/DX = 0.0 ! ! D35 D(4,1,47,48) -132.2659 -DE/DX = 0.0 ! ! D36 D(4,1,47,52) 42.9773 -DE/DX = 0.0 ! ! D37 D(25,1,47,48) 127.751 -DE/DX = 0.0 ! ! D38 D(25,1,47,52) -57.0058 -DE/DX = 0.0 ! ! D39 D(36,1,47,48) 31.48 -DE/DX = 0.0 ! ! D40 D(36,1,47,52) -153.2768 -DE/DX = 0.0 ! ! D41 D(1,2,3,4) -4.1015 -DE/DX = 0.0 ! ! D42 D(1,2,3,10) -126.8403 -DE/DX = 0.0 ! ! D43 D(1,2,3,21) 113.0818 -DE/DX = 0.0 ! ! D44 D(2,3,4,1) 3.3965 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) -120.2131 -DE/DX = 0.0 ! ! D46 D(2,3,4,9) 113.2321 -DE/DX = 0.0 ! ! D47 D(10,3,4,1) 120.4422 -DE/DX = 0.0 ! ! D48 D(10,3,4,5) -3.1675 -DE/DX = 0.0 ! ! D49 D(10,3,4,9) -129.7223 -DE/DX = 0.0 ! ! D50 D(21,3,4,1) -109.387 -DE/DX = 0.0 ! ! D51 D(21,3,4,5) 127.0034 -DE/DX = 0.0 ! ! D52 D(21,3,4,9) 0.4486 -DE/DX = 0.0 ! ! D53 D(2,3,10,11) -2.56 -DE/DX = 0.0 ! ! D54 D(2,3,10,15) 179.7159 -DE/DX = 0.0 ! ! D55 D(4,3,10,11) -112.2946 -DE/DX = 0.0 ! ! D56 D(4,3,10,15) 69.9812 -DE/DX = 0.0 ! ! D57 D(21,3,10,11) 116.0922 -DE/DX = 0.0 ! ! D58 D(21,3,10,15) -61.6319 -DE/DX = 0.0 ! ! D59 D(2,3,21,22) 62.0424 -DE/DX = 0.0 ! ! D60 D(2,3,21,23) -177.6746 -DE/DX = 0.0 ! ! D61 D(2,3,21,24) -57.9244 -DE/DX = 0.0 ! ! D62 D(4,3,21,22) 168.1453 -DE/DX = 0.0 ! ! D63 D(4,3,21,23) -71.5717 -DE/DX = 0.0 ! ! D64 D(4,3,21,24) 48.1785 -DE/DX = 0.0 ! ! D65 D(10,3,21,22) -58.0421 -DE/DX = 0.0 ! ! D66 D(10,3,21,23) 62.2409 -DE/DX = 0.0 ! ! D67 D(10,3,21,24) -178.0089 -DE/DX = 0.0 ! ! D68 D(1,4,5,6) -173.5619 -DE/DX = 0.0 ! ! D69 D(1,4,5,7) -52.5046 -DE/DX = 0.0 ! ! D70 D(1,4,5,8) 67.5962 -DE/DX = 0.0 ! ! D71 D(3,4,5,6) -68.9077 -DE/DX = 0.0 ! ! D72 D(3,4,5,7) 52.1495 -DE/DX = 0.0 ! ! D73 D(3,4,5,8) 172.2504 -DE/DX = 0.0 ! ! D74 D(9,4,5,6) 57.9674 -DE/DX = 0.0 ! ! D75 D(9,4,5,7) 179.0246 -DE/DX = 0.0 ! ! D76 D(9,4,5,8) -60.8745 -DE/DX = 0.0 ! ! D77 D(3,10,11,12) -178.4041 -DE/DX = 0.0 ! ! D78 D(3,10,11,20) 0.8512 -DE/DX = 0.0 ! ! D79 D(15,10,11,12) -0.6399 -DE/DX = 0.0 ! ! D80 D(15,10,11,20) 178.6155 -DE/DX = 0.0 ! ! D81 D(3,10,15,14) 178.5297 -DE/DX = 0.0 ! ! D82 D(3,10,15,16) -1.5656 -DE/DX = 0.0 ! ! D83 D(11,10,15,14) 0.7485 -DE/DX = 0.0 ! ! D84 D(11,10,15,16) -179.3467 -DE/DX = 0.0 ! ! D85 D(10,11,12,13) 0.15 -DE/DX = 0.0 ! ! D86 D(10,11,12,19) 179.8742 -DE/DX = 0.0 ! ! D87 D(20,11,12,13) -179.0987 -DE/DX = 0.0 ! ! D88 D(20,11,12,19) 0.6255 -DE/DX = 0.0 ! ! D89 D(11,12,13,14) 0.2453 -DE/DX = 0.0 ! ! D90 D(11,12,13,18) -179.9739 -DE/DX = 0.0 ! ! D91 D(19,12,13,14) -179.4781 -DE/DX = 0.0 ! ! D92 D(19,12,13,18) 0.3027 -DE/DX = 0.0 ! ! D93 D(12,13,14,15) -0.1396 -DE/DX = 0.0 ! ! D94 D(12,13,14,17) 179.799 -DE/DX = 0.0 ! ! D95 D(18,13,14,15) -179.9208 -DE/DX = 0.0 ! ! D96 D(18,13,14,17) 0.0177 -DE/DX = 0.0 ! ! D97 D(13,14,15,10) -0.361 -DE/DX = 0.0 ! ! D98 D(13,14,15,16) 179.7333 -DE/DX = 0.0 ! ! D99 D(17,14,15,10) 179.7007 -DE/DX = 0.0 ! ! D100 D(17,14,15,16) -0.205 -DE/DX = 0.0 ! ! D101 D(1,25,26,27) -178.2559 -DE/DX = 0.0 ! ! D102 D(1,25,26,35) 2.2409 -DE/DX = 0.0 ! ! D103 D(30,25,26,27) 0.5217 -DE/DX = 0.0 ! ! D104 D(30,25,26,35) -178.9815 -DE/DX = 0.0 ! ! D105 D(1,25,30,29) 178.7031 -DE/DX = 0.0 ! ! D106 D(1,25,30,31) -2.4031 -DE/DX = 0.0 ! ! D107 D(26,25,30,29) 0.0179 -DE/DX = 0.0 ! ! D108 D(26,25,30,31) 178.9117 -DE/DX = 0.0 ! ! D109 D(25,26,27,28) -0.5527 -DE/DX = 0.0 ! ! D110 D(25,26,27,34) 179.8039 -DE/DX = 0.0 ! ! D111 D(35,26,27,28) 178.9548 -DE/DX = 0.0 ! ! D112 D(35,26,27,34) -0.6885 -DE/DX = 0.0 ! ! D113 D(26,27,28,29) 0.0357 -DE/DX = 0.0 ! ! D114 D(26,27,28,33) -179.6763 -DE/DX = 0.0 ! ! D115 D(34,27,28,29) 179.677 -DE/DX = 0.0 ! ! D116 D(34,27,28,33) -0.035 -DE/DX = 0.0 ! ! D117 D(27,28,29,30) 0.5014 -DE/DX = 0.0 ! ! D118 D(27,28,29,32) -179.364 -DE/DX = 0.0 ! ! D119 D(33,28,29,30) -179.7866 -DE/DX = 0.0 ! ! D120 D(33,28,29,32) 0.348 -DE/DX = 0.0 ! ! D121 D(28,29,30,25) -0.5303 -DE/DX = 0.0 ! ! D122 D(28,29,30,31) -179.4444 -DE/DX = 0.0 ! ! D123 D(32,29,30,25) 179.3359 -DE/DX = 0.0 ! ! D124 D(32,29,30,31) 0.4218 -DE/DX = 0.0 ! ! D125 D(1,36,37,38) 177.82 -DE/DX = 0.0 ! ! D126 D(1,36,37,46) -2.1637 -DE/DX = 0.0 ! ! D127 D(41,36,37,38) 0.3608 -DE/DX = 0.0 ! ! D128 D(41,36,37,46) -179.6228 -DE/DX = 0.0 ! ! D129 D(1,36,41,40) -177.9543 -DE/DX = 0.0 ! ! D130 D(1,36,41,42) 2.0214 -DE/DX = 0.0 ! ! D131 D(37,36,41,40) -0.3471 -DE/DX = 0.0 ! ! D132 D(37,36,41,42) 179.6286 -DE/DX = 0.0 ! ! D133 D(36,37,38,39) -0.1261 -DE/DX = 0.0 ! ! D134 D(36,37,38,45) 179.8297 -DE/DX = 0.0 ! ! D135 D(46,37,38,39) 179.8577 -DE/DX = 0.0 ! ! D136 D(46,37,38,45) -0.1865 -DE/DX = 0.0 ! ! D137 D(37,38,39,40) -0.1368 -DE/DX = 0.0 ! ! D138 D(37,38,39,44) 179.8293 -DE/DX = 0.0 ! ! D139 D(45,38,39,40) 179.9077 -DE/DX = 0.0 ! ! D140 D(45,38,39,44) -0.1263 -DE/DX = 0.0 ! ! D141 D(38,39,40,41) 0.1514 -DE/DX = 0.0 ! ! D142 D(38,39,40,43) -179.9393 -DE/DX = 0.0 ! ! D143 D(44,39,40,41) -179.8146 -DE/DX = 0.0 ! ! D144 D(44,39,40,43) 0.0946 -DE/DX = 0.0 ! ! D145 D(39,40,41,36) 0.0964 -DE/DX = 0.0 ! ! D146 D(39,40,41,42) -179.8797 -DE/DX = 0.0 ! ! D147 D(43,40,41,36) -179.8132 -DE/DX = 0.0 ! ! D148 D(43,40,41,42) 0.2107 -DE/DX = 0.0 ! ! D149 D(1,47,48,49) 175.9039 -DE/DX = 0.0 ! ! D150 D(1,47,48,57) -4.006 -DE/DX = 0.0 ! ! D151 D(52,47,48,49) 0.5539 -DE/DX = 0.0 ! ! D152 D(52,47,48,57) -179.356 -DE/DX = 0.0 ! ! D153 D(1,47,52,51) -177.8565 -DE/DX = 0.0 ! ! D154 D(1,47,52,53) 1.943 -DE/DX = 0.0 ! ! D155 D(48,47,52,51) -2.4452 -DE/DX = 0.0 ! ! D156 D(48,47,52,53) 177.3543 -DE/DX = 0.0 ! ! D157 D(47,48,49,50) 1.3534 -DE/DX = 0.0 ! ! D158 D(47,48,49,56) -179.1281 -DE/DX = 0.0 ! ! D159 D(57,48,49,50) -178.7357 -DE/DX = 0.0 ! ! D160 D(57,48,49,56) 0.7829 -DE/DX = 0.0 ! ! D161 D(48,49,50,51) -1.3928 -DE/DX = 0.0 ! ! D162 D(48,49,50,55) 179.1012 -DE/DX = 0.0 ! ! D163 D(56,49,50,51) 179.0918 -DE/DX = 0.0 ! ! D164 D(56,49,50,55) -0.4142 -DE/DX = 0.0 ! ! D165 D(49,50,51,52) -0.4777 -DE/DX = 0.0 ! ! D166 D(49,50,51,54) -179.6212 -DE/DX = 0.0 ! ! D167 D(55,50,51,52) 179.0289 -DE/DX = 0.0 ! ! D168 D(55,50,51,54) -0.1146 -DE/DX = 0.0 ! ! D169 D(50,51,52,47) 2.4369 -DE/DX = 0.0 ! ! D170 D(50,51,52,53) -177.3664 -DE/DX = 0.0 ! ! D171 D(54,51,52,47) -178.415 -DE/DX = 0.0 ! ! D172 D(54,51,52,53) 1.7817 -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 0.194875D+01 0.495322D+01 0.165222D+02 x 0.131691D+01 0.334725D+01 0.111652D+02 y 0.773497D+00 0.196603D+01 0.655798D+01 z -0.121040D+01 -0.307653D+01 -0.102622D+02 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 0.493779D+03 0.731705D+02 0.814132D+02 aniso 0.100852D+03 0.149448D+02 0.166283D+02 xx 0.494550D+03 0.732848D+02 0.815404D+02 yx 0.400644D+01 0.593693D+00 0.660573D+00 yy 0.502401D+03 0.744482D+02 0.828348D+02 zx -0.180650D+02 -0.267696D+01 -0.297852D+01 zy -0.544649D+02 -0.807086D+01 -0.898005D+01 zz 0.484386D+03 0.717786D+02 0.798644D+02 ---------------------------------------------------------------------- Dipole orientation: 15 0.00246397 0.01056290 0.00403702 8 2.15522897 -1.25287020 -1.99430353 6 4.47949402 -1.04768134 -0.52852818 6 3.34182076 0.37561104 1.74724089 6 4.36193083 2.97168470 2.44480708 1 6.28897021 2.85168138 3.18502538 1 4.38849841 4.27109054 0.84524866 1 3.20226847 3.83459664 3.91864415 1 3.39697152 -0.83294778 3.41486461 6 6.50144642 0.30402508 -2.06569869 6 6.04210461 1.06510094 -4.54770290 6 7.94329693 2.23770407 -5.92231685 6 10.31686982 2.68442507 -4.91502972 6 10.77583234 1.90875597 -2.44214477 6 8.89938519 0.72894857 -1.03759806 1 9.31434417 0.13958920 0.87711908 1 12.62029346 2.23190031 -1.61456693 1 11.77473314 3.60148633 -6.01465389 35 7.25330823 3.26122691 -9.34919103 1 4.21729818 0.71605388 -5.39018469 6 5.35284383 -3.73237513 0.12270035 1 5.76970661 -4.79469163 -1.59643092 1 7.05153547 -3.69539011 1.29099820 1 3.87268474 -4.71979580 1.16677216 6 -0.74672247 3.42507741 -0.28017767 6 -0.03894214 4.63180395 -2.52050497 6 -0.46859697 7.20211074 -2.85861755 6 -1.63574281 8.60684623 -0.96570623 6 -2.36486996 7.41878119 1.26176059 6 -1.91483389 4.84800073 1.60811756 1 -2.51753495 3.96952124 3.35255495 1 -3.29277085 8.48830535 2.74145807 1 -1.98124197 10.60758717 -1.22932571 1 0.10022239 8.10231047 -4.60766991 1 0.84215827 3.56183821 -4.02630166 6 -2.56251988 -1.02505090 -2.36900055 6 -2.21230785 -2.88321193 -4.21782598 6 -4.17396234 -3.60551318 -5.82429083 6 -6.54124623 -2.48785220 -5.61720473 6 -6.93053401 -0.64222364 -3.78239540 6 -4.96551706 0.06802622 -2.18864670 1 -5.33141682 1.50694193 -0.77872784 1 -8.76559924 0.24876576 -3.59233109 1 -8.06525576 -3.04373735 -6.86750094 1 -3.83949590 -5.04776408 -7.24091818 1 -0.39097202 -3.78327541 -4.41352996 6 -1.62109356 -1.43509537 2.80302825 6 -3.09716745 -3.61296414 2.57231060 6 -4.16263206 -4.75969578 4.68899313 6 -3.81542189 -3.71838985 7.07424939 6 -2.34758258 -1.55002459 7.33704821 6 -1.22714271 -0.45299230 5.23065152 1 -0.03120951 1.18217501 5.50436582 1 -2.05166747 -0.72475822 9.18763504 1 -4.66597964 -4.59316076 8.71851230 1 -5.27730348 -6.46231658 4.46115430 1 -3.42636918 -4.43676917 0.73217133 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.194875D+01 0.495322D+01 0.165222D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.194875D+01 0.495322D+01 0.165222D+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 0.493779D+03 0.731705D+02 0.814132D+02 aniso 0.100852D+03 0.149448D+02 0.166283D+02 xx 0.483813D+03 0.716937D+02 0.797700D+02 yx 0.339740D+02 0.503442D+01 0.560155D+01 yy 0.461489D+03 0.683857D+02 0.760893D+02 zx -0.159512D+02 -0.236372D+01 -0.262999D+01 zy -0.227591D+02 -0.337255D+01 -0.375247D+01 zz 0.536035D+03 0.794322D+02 0.883802D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-311+G(2d,p)\C28H26Br1O1P1\ANZOVINO \24-Sep-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C28H26BrOP Z isomer oxaphosphetane conf 2 THF\\0, 1\P,0.0033050846,-0.0044142212,-0.00266441\O,-0.0036475015,-0.00903248 ,1.6893607108\C,1.4219562324,-0.0026938767,1.9956556217\C,1.9279594883 ,-0.1050553301,0.5418683379\C,2.7924678746,-1.2881295014,0.1321042887\ 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THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 2 days 20 hours 54 minutes 49.2 seconds. Elapsed time: 0 days 4 hours 19 minutes 39.8 seconds. File lengths (MBytes): RWF= 5183 Int= 0 D2E= 0 Chk= 101 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 18:02:16 2026.