Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/134264/Gau-1819455.inp" -scrdir="/scratch/webmo-1704971/134264/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1819457. 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 26-Apr-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity fre q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; ---------------- C25H22PCl SN2 TS ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P C 1 B1 Cl 2 B2 1 A1 H 2 B3 3 A2 1 D1 0 H 2 B4 3 A3 4 D2 0 C 2 B5 3 A4 4 D3 0 C 6 B6 2 A5 3 D4 0 C 7 B7 6 A6 2 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 6 B10 2 A9 3 D8 0 H 11 B11 6 A10 2 D9 0 H 10 B12 11 A11 6 D10 0 H 9 B13 10 A12 11 D11 0 H 8 B14 9 A13 10 D12 0 H 7 B15 6 A14 2 D13 0 C 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 1 D24 0 C 1 B27 17 A26 18 D25 0 C 28 B28 1 A27 17 D26 0 C 29 B29 28 A28 1 D27 0 C 30 B30 29 A29 28 D28 0 C 31 B31 30 A30 29 D29 0 C 32 B32 31 A31 30 D30 0 H 33 B33 32 A32 31 D31 0 H 32 B34 31 A33 30 D32 0 H 31 B35 30 A34 29 D33 0 H 30 B36 29 A35 28 D34 0 H 29 B37 28 A36 1 D35 0 C 1 B38 17 A37 18 D36 0 C 39 B39 1 A38 17 D37 0 C 40 B40 39 A39 1 D38 0 C 41 B41 40 A40 39 D39 0 C 42 B42 41 A41 40 D40 0 C 43 B43 42 A42 41 D41 0 H 44 B44 43 A43 42 D42 0 H 43 B45 42 A44 41 D43 0 H 42 B46 41 A45 40 D44 0 H 41 B47 40 A46 39 D45 0 H 40 B48 39 A47 1 D46 0 Variables: B1 2.32229 B2 2.54061 B3 1.07943 B4 1.07819 B5 1.47295 B6 1.40449 B7 1.39375 B8 1.39739 B9 1.39759 B10 1.40444 B11 1.08636 B12 1.08668 B13 1.08671 B14 1.08676 B15 1.08645 B16 1.83011 B17 1.40755 B18 1.39354 B19 1.39703 B20 1.39518 B21 1.39588 B22 1.08491 B23 1.08656 B24 1.08639 B25 1.08627 B26 1.08698 B27 1.83163 B28 1.40468 B29 1.39463 B30 1.39644 B31 1.39576 B32 1.39476 B33 1.0861 B34 1.08609 B35 1.08644 B36 1.08653 B37 1.0854 B38 1.82856 B39 1.40443 B40 1.39499 B41 1.39572 B42 1.39649 B43 1.39423 B44 1.08547 B45 1.08633 B46 1.08651 B47 1.08656 B48 1.08501 A1 160.8216 A2 76.60001 A3 76.75015 A4 95.93498 A5 120.76402 A6 120.5379 A7 120.19686 A8 119.66817 A9 120.39655 A10 119.28672 A11 119.70406 A12 120.17858 A13 120.10451 A14 119.45772 A15 109.27296 A16 117.81422 A17 120.44092 A18 120.12814 A19 119.79263 A20 120.33993 A21 119.62751 A22 120.14428 A23 120.06841 A24 119.61135 A25 120.37833 A26 105.88954 A27 122.37174 A28 120.2654 A29 120.2205 A30 119.92606 A31 120.07068 A32 119.15859 A33 120.29014 A34 120.04535 A35 119.64011 A36 120.00717 A37 107.56909 A38 121.99563 A39 120.25597 A40 120.26413 A41 119.82914 A42 120.29659 A43 119.51644 A44 120.226 A45 120.08742 A46 119.56565 A47 120.10417 D1 -54.81207 D2 121.61684 D3 -119.45059 D4 95.96821 D5 177.88993 D6 0.03534 D7 0.18694 D8 -86.23111 D9 3.47945 D10 -179.05889 D11 -179.8131 D12 -179.16958 D13 -3.13717 D14 -95.98827 D15 48.66648 D16 -178.05799 D17 0.41565 D18 -0.28154 D19 0.05561 D20 -179.89522 D21 -179.79061 D22 179.66633 D23 -179.8967 D24 2.57548 D25 -68.00971 D26 -21.14196 D27 179.59252 D28 0.02287 D29 -0.03029 D30 -0.17253 D31 -179.28482 D32 -179.42686 D33 -179.68808 D34 -179.91977 D35 -0.1524 D36 177.89297 D37 114.04253 D38 177.12428 D39 0.03514 D40 -0.24877 D41 -0.20973 D42 -179.02814 D43 -179.52631 D44 179.99996 D45 179.83997 D46 -3.0631 Add virtual bond connecting atoms P1 and C2 Dist= 4.39D+00. Add virtual bond connecting atoms H27 and H4 Dist= 4.56D+00. Add virtual bond connecting atoms H34 and H5 Dist= 4.31D+00. Add virtual bond connecting atoms C2 and Cl3 Dist= 4.80D+00. Add virtual bond connecting atoms H4 and Cl3 Dist= 4.76D+00. Add virtual bond connecting atoms H5 and Cl3 Dist= 4.77D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3223 estimate D2E/DX2 ! ! R2 R(1,17) 1.8301 estimate D2E/DX2 ! ! R3 R(1,28) 1.8316 estimate D2E/DX2 ! ! R4 R(1,39) 1.8286 estimate D2E/DX2 ! ! R5 R(2,3) 2.5406 estimate D2E/DX2 ! ! R6 R(2,4) 1.0794 estimate D2E/DX2 ! ! R7 R(2,5) 1.0782 estimate D2E/DX2 ! ! R8 R(2,6) 1.4729 estimate D2E/DX2 ! ! R9 R(3,4) 2.5197 estimate D2E/DX2 ! ! R10 R(3,5) 2.5222 estimate D2E/DX2 ! ! R11 R(4,27) 2.4149 estimate D2E/DX2 ! ! R12 R(5,34) 2.2823 estimate D2E/DX2 ! ! R13 R(6,7) 1.4045 estimate D2E/DX2 ! ! R14 R(6,11) 1.4044 estimate D2E/DX2 ! ! R15 R(7,8) 1.3937 estimate D2E/DX2 ! ! R16 R(7,16) 1.0865 estimate D2E/DX2 ! ! R17 R(8,9) 1.3974 estimate D2E/DX2 ! ! R18 R(8,15) 1.0868 estimate D2E/DX2 ! ! R19 R(9,10) 1.3976 estimate D2E/DX2 ! ! R20 R(9,14) 1.0867 estimate D2E/DX2 ! ! R21 R(10,11) 1.3925 estimate D2E/DX2 ! ! R22 R(10,13) 1.0867 estimate D2E/DX2 ! ! R23 R(11,12) 1.0864 estimate D2E/DX2 ! ! R24 R(17,18) 1.4076 estimate D2E/DX2 ! ! R25 R(17,22) 1.403 estimate D2E/DX2 ! ! R26 R(18,19) 1.3935 estimate D2E/DX2 ! ! R27 R(18,27) 1.087 estimate D2E/DX2 ! ! R28 R(19,20) 1.397 estimate D2E/DX2 ! ! R29 R(19,26) 1.0863 estimate D2E/DX2 ! ! R30 R(20,21) 1.3952 estimate D2E/DX2 ! ! R31 R(20,25) 1.0864 estimate D2E/DX2 ! ! R32 R(21,22) 1.3959 estimate D2E/DX2 ! ! R33 R(21,24) 1.0866 estimate D2E/DX2 ! ! R34 R(22,23) 1.0849 estimate D2E/DX2 ! ! R35 R(28,29) 1.4047 estimate D2E/DX2 ! ! R36 R(28,33) 1.4053 estimate D2E/DX2 ! ! R37 R(29,30) 1.3946 estimate D2E/DX2 ! ! R38 R(29,38) 1.0854 estimate D2E/DX2 ! ! R39 R(30,31) 1.3964 estimate D2E/DX2 ! ! R40 R(30,37) 1.0865 estimate D2E/DX2 ! ! R41 R(31,32) 1.3958 estimate D2E/DX2 ! ! R42 R(31,36) 1.0864 estimate D2E/DX2 ! ! R43 R(32,33) 1.3948 estimate D2E/DX2 ! ! R44 R(32,35) 1.0861 estimate D2E/DX2 ! ! R45 R(33,34) 1.0861 estimate D2E/DX2 ! ! R46 R(39,40) 1.4044 estimate D2E/DX2 ! ! R47 R(39,44) 1.4079 estimate D2E/DX2 ! ! R48 R(40,41) 1.395 estimate D2E/DX2 ! ! R49 R(40,49) 1.085 estimate D2E/DX2 ! ! R50 R(41,42) 1.3957 estimate D2E/DX2 ! ! R51 R(41,48) 1.0866 estimate D2E/DX2 ! ! R52 R(42,43) 1.3965 estimate D2E/DX2 ! ! R53 R(42,47) 1.0865 estimate D2E/DX2 ! ! R54 R(43,44) 1.3942 estimate D2E/DX2 ! ! R55 R(43,46) 1.0863 estimate D2E/DX2 ! ! R56 R(44,45) 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,17) 109.273 estimate D2E/DX2 ! ! A2 A(2,1,28) 108.4953 estimate D2E/DX2 ! ! A3 A(2,1,39) 117.9998 estimate D2E/DX2 ! ! A4 A(17,1,28) 105.8895 estimate D2E/DX2 ! ! A5 A(17,1,39) 107.5691 estimate D2E/DX2 ! ! A6 A(28,1,39) 106.9614 estimate D2E/DX2 ! ! A7 A(1,2,3) 160.8216 estimate D2E/DX2 ! ! A8 A(1,2,4) 91.9904 estimate D2E/DX2 ! ! A9 A(1,2,5) 95.1943 estimate D2E/DX2 ! ! A10 A(1,2,6) 103.1471 estimate D2E/DX2 ! ! A11 A(3,2,6) 95.935 estimate D2E/DX2 ! ! A12 A(4,2,5) 116.3129 estimate D2E/DX2 ! ! A13 A(4,2,6) 119.9793 estimate D2E/DX2 ! ! A14 A(5,2,6) 119.4772 estimate D2E/DX2 ! ! A15 A(4,3,5) 42.6342 estimate D2E/DX2 ! ! A16 A(2,4,27) 133.0911 estimate D2E/DX2 ! ! A17 A(3,4,27) 147.9382 estimate D2E/DX2 ! ! A18 A(2,5,34) 129.7583 estimate D2E/DX2 ! ! A19 A(3,5,34) 134.8282 estimate D2E/DX2 ! ! A20 A(2,6,7) 120.764 estimate D2E/DX2 ! ! A21 A(2,6,11) 120.3966 estimate D2E/DX2 ! ! A22 A(7,6,11) 118.8037 estimate D2E/DX2 ! ! A23 A(6,7,8) 120.5379 estimate D2E/DX2 ! ! A24 A(6,7,16) 119.4577 estimate D2E/DX2 ! ! A25 A(8,7,16) 119.9964 estimate D2E/DX2 ! ! A26 A(7,8,9) 120.1969 estimate D2E/DX2 ! ! A27 A(7,8,15) 119.6955 estimate D2E/DX2 ! ! A28 A(9,8,15) 120.1045 estimate D2E/DX2 ! ! A29 A(8,9,10) 119.6682 estimate D2E/DX2 ! ! A30 A(8,9,14) 120.1496 estimate D2E/DX2 ! ! A31 A(10,9,14) 120.1786 estimate D2E/DX2 ! ! A32 A(9,10,11) 120.1888 estimate D2E/DX2 ! ! A33 A(9,10,13) 120.1063 estimate D2E/DX2 ! ! A34 A(11,10,13) 119.7041 estimate D2E/DX2 ! ! A35 A(6,11,10) 120.6022 estimate D2E/DX2 ! ! A36 A(6,11,12) 119.2867 estimate D2E/DX2 ! ! A37 A(10,11,12) 120.0894 estimate D2E/DX2 ! ! A38 A(1,17,18) 117.8142 estimate D2E/DX2 ! ! A39 A(1,17,22) 123.1199 estimate D2E/DX2 ! ! A40 A(18,17,22) 119.0247 estimate D2E/DX2 ! ! A41 A(17,18,19) 120.4409 estimate D2E/DX2 ! ! A42 A(17,18,27) 120.3783 estimate D2E/DX2 ! ! A43 A(19,18,27) 119.1778 estimate D2E/DX2 ! ! A44 A(18,19,20) 120.1281 estimate D2E/DX2 ! ! A45 A(18,19,26) 119.6114 estimate D2E/DX2 ! ! A46 A(20,19,26) 120.2598 estimate D2E/DX2 ! ! A47 A(19,20,21) 119.7926 estimate D2E/DX2 ! ! A48 A(19,20,25) 120.0684 estimate D2E/DX2 ! ! A49 A(21,20,25) 120.1389 estimate D2E/DX2 ! ! A50 A(20,21,22) 120.3399 estimate D2E/DX2 ! ! A51 A(20,21,24) 120.1443 estimate D2E/DX2 ! ! A52 A(22,21,24) 119.5156 estimate D2E/DX2 ! ! A53 A(17,22,21) 120.2726 estimate D2E/DX2 ! ! A54 A(17,22,23) 120.0999 estimate D2E/DX2 ! ! A55 A(21,22,23) 119.6275 estimate D2E/DX2 ! ! A56 A(4,27,18) 114.398 estimate D2E/DX2 ! ! A57 A(1,28,29) 122.3717 estimate D2E/DX2 ! ! A58 A(1,28,33) 118.5183 estimate D2E/DX2 ! ! A59 A(29,28,33) 119.1074 estimate D2E/DX2 ! ! A60 A(28,29,30) 120.2654 estimate D2E/DX2 ! ! A61 A(28,29,38) 120.0072 estimate D2E/DX2 ! ! A62 A(30,29,38) 119.7269 estimate D2E/DX2 ! ! A63 A(29,30,31) 120.2205 estimate D2E/DX2 ! ! A64 A(29,30,37) 119.6401 estimate D2E/DX2 ! ! A65 A(31,30,37) 120.1394 estimate D2E/DX2 ! ! A66 A(30,31,32) 119.9261 estimate D2E/DX2 ! ! A67 A(30,31,36) 120.0454 estimate D2E/DX2 ! ! A68 A(32,31,36) 120.0277 estimate D2E/DX2 ! ! A69 A(31,32,33) 120.0707 estimate D2E/DX2 ! ! A70 A(31,32,35) 120.2901 estimate D2E/DX2 ! ! A71 A(33,32,35) 119.635 estimate D2E/DX2 ! ! A72 A(28,33,32) 120.4088 estimate D2E/DX2 ! ! A73 A(28,33,34) 120.4317 estimate D2E/DX2 ! ! A74 A(32,33,34) 119.1586 estimate D2E/DX2 ! ! A75 A(5,34,33) 122.8567 estimate D2E/DX2 ! ! A76 A(1,39,40) 121.9956 estimate D2E/DX2 ! ! A77 A(1,39,44) 118.7232 estimate D2E/DX2 ! ! A78 A(40,39,44) 119.1908 estimate D2E/DX2 ! ! A79 A(39,40,41) 120.256 estimate D2E/DX2 ! ! A80 A(39,40,49) 120.1042 estimate D2E/DX2 ! ! A81 A(41,40,49) 119.6396 estimate D2E/DX2 ! ! A82 A(40,41,42) 120.2641 estimate D2E/DX2 ! ! A83 A(40,41,48) 119.5656 estimate D2E/DX2 ! ! A84 A(42,41,48) 120.1699 estimate D2E/DX2 ! ! A85 A(41,42,43) 119.8291 estimate D2E/DX2 ! ! A86 A(41,42,47) 120.0874 estimate D2E/DX2 ! ! A87 A(43,42,47) 120.083 estimate D2E/DX2 ! ! A88 A(42,43,44) 120.2966 estimate D2E/DX2 ! ! A89 A(42,43,46) 120.226 estimate D2E/DX2 ! ! A90 A(44,43,46) 119.4739 estimate D2E/DX2 ! ! A91 A(39,44,43) 120.1555 estimate D2E/DX2 ! ! A92 A(39,44,45) 120.328 estimate D2E/DX2 ! ! A93 A(43,44,45) 119.5164 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -95.9883 estimate D2E/DX2 ! ! D2 D(17,1,2,4) -43.2861 estimate D2E/DX2 ! ! D3 D(17,1,2,5) -159.9354 estimate D2E/DX2 ! ! D4 D(17,1,2,6) 78.1511 estimate D2E/DX2 ! ! D5 D(28,1,2,3) 19.0232 estimate D2E/DX2 ! ! D6 D(28,1,2,4) 71.7254 estimate D2E/DX2 ! ! D7 D(28,1,2,5) -44.9239 estimate D2E/DX2 ! ! D8 D(28,1,2,6) -166.8374 estimate D2E/DX2 ! ! D9 D(39,1,2,3) 140.7758 estimate D2E/DX2 ! ! D10 D(39,1,2,4) -166.522 estimate D2E/DX2 ! ! D11 D(39,1,2,5) 76.8287 estimate D2E/DX2 ! ! D12 D(39,1,2,6) -45.0848 estimate D2E/DX2 ! ! D13 D(2,1,17,18) 48.6665 estimate D2E/DX2 ! ! D14 D(2,1,17,22) -128.9723 estimate D2E/DX2 ! ! D15 D(28,1,17,18) -68.0097 estimate D2E/DX2 ! ! D16 D(28,1,17,22) 114.3515 estimate D2E/DX2 ! ! D17 D(39,1,17,18) 177.893 estimate D2E/DX2 ! ! D18 D(39,1,17,22) 0.2542 estimate D2E/DX2 ! ! D19 D(2,1,28,29) -138.3416 estimate D2E/DX2 ! ! D20 D(2,1,28,33) 41.0701 estimate D2E/DX2 ! ! D21 D(17,1,28,29) -21.142 estimate D2E/DX2 ! ! D22 D(17,1,28,33) 158.2698 estimate D2E/DX2 ! ! D23 D(39,1,28,29) 93.3736 estimate D2E/DX2 ! ! D24 D(39,1,28,33) -87.2147 estimate D2E/DX2 ! ! D25 D(2,1,39,40) -121.8694 estimate D2E/DX2 ! ! D26 D(2,1,39,44) 54.6447 estimate D2E/DX2 ! ! D27 D(17,1,39,40) 114.0425 estimate D2E/DX2 ! ! D28 D(17,1,39,44) -69.4434 estimate D2E/DX2 ! ! D29 D(28,1,39,40) 0.6637 estimate D2E/DX2 ! ! D30 D(28,1,39,44) 177.1778 estimate D2E/DX2 ! ! D31 D(1,2,4,27) 11.4739 estimate D2E/DX2 ! ! D32 D(5,2,4,27) 108.2647 estimate D2E/DX2 ! ! D33 D(6,2,4,27) -94.9529 estimate D2E/DX2 ! ! D34 D(1,2,5,34) 22.1318 estimate D2E/DX2 ! ! D35 D(4,2,5,34) -72.6787 estimate D2E/DX2 ! ! D36 D(6,2,5,34) 130.4162 estimate D2E/DX2 ! ! D37 D(1,2,6,7) -82.0992 estimate D2E/DX2 ! ! D38 D(1,2,6,11) 95.7015 estimate D2E/DX2 ! ! D39 D(3,2,6,7) 95.9682 estimate D2E/DX2 ! ! D40 D(3,2,6,11) -86.2311 estimate D2E/DX2 ! ! D41 D(4,2,6,7) 18.0329 estimate D2E/DX2 ! ! D42 D(4,2,6,11) -164.1664 estimate D2E/DX2 ! ! D43 D(5,2,6,7) 174.0839 estimate D2E/DX2 ! ! D44 D(5,2,6,11) -8.1154 estimate D2E/DX2 ! ! D45 D(2,3,4,5) -31.5438 estimate D2E/DX2 ! ! D46 D(5,3,4,27) -142.7983 estimate D2E/DX2 ! ! D47 D(4,3,5,34) 104.4889 estimate D2E/DX2 ! ! D48 D(2,4,27,18) 37.6516 estimate D2E/DX2 ! ! D49 D(3,4,27,18) -149.9579 estimate D2E/DX2 ! ! D50 D(2,5,34,33) 18.6439 estimate D2E/DX2 ! ! D51 D(3,5,34,33) -99.1542 estimate D2E/DX2 ! ! D52 D(2,6,7,8) 177.8899 estimate D2E/DX2 ! ! D53 D(2,6,7,16) -3.1372 estimate D2E/DX2 ! ! D54 D(11,6,7,8) 0.0548 estimate D2E/DX2 ! ! D55 D(11,6,7,16) 179.0277 estimate D2E/DX2 ! ! D56 D(2,6,11,10) -178.215 estimate D2E/DX2 ! ! D57 D(2,6,11,12) 3.4794 estimate D2E/DX2 ! ! D58 D(7,6,11,10) -0.3717 estimate D2E/DX2 ! ! D59 D(7,6,11,12) -178.6772 estimate D2E/DX2 ! ! D60 D(6,7,8,9) 0.0353 estimate D2E/DX2 ! ! D61 D(6,7,8,15) 179.3945 estimate D2E/DX2 ! ! D62 D(16,7,8,9) -178.932 estimate D2E/DX2 ! ! D63 D(16,7,8,15) 0.4271 estimate D2E/DX2 ! ! D64 D(7,8,9,10) 0.1869 estimate D2E/DX2 ! ! D65 D(7,8,9,14) 179.4976 estimate D2E/DX2 ! ! D66 D(15,8,9,10) -179.1696 estimate D2E/DX2 ! ! D67 D(15,8,9,14) 0.1411 estimate D2E/DX2 ! ! D68 D(8,9,10,11) -0.5026 estimate D2E/DX2 ! ! D69 D(8,9,10,13) 179.1539 estimate D2E/DX2 ! ! D70 D(14,9,10,11) -179.8131 estimate D2E/DX2 ! ! D71 D(14,9,10,13) -0.1565 estimate D2E/DX2 ! ! D72 D(9,10,11,6) 0.599 estimate D2E/DX2 ! ! D73 D(9,10,11,12) 178.891 estimate D2E/DX2 ! ! D74 D(13,10,11,6) -179.0589 estimate D2E/DX2 ! ! D75 D(13,10,11,12) -0.767 estimate D2E/DX2 ! ! D76 D(1,17,18,19) -178.058 estimate D2E/DX2 ! ! D77 D(1,17,18,27) 2.5755 estimate D2E/DX2 ! ! D78 D(22,17,18,19) -0.3195 estimate D2E/DX2 ! ! D79 D(22,17,18,27) -179.6861 estimate D2E/DX2 ! ! D80 D(1,17,22,21) 177.7048 estimate D2E/DX2 ! ! D81 D(1,17,22,23) -2.363 estimate D2E/DX2 ! ! D82 D(18,17,22,21) 0.0932 estimate D2E/DX2 ! ! D83 D(18,17,22,23) -179.9747 estimate D2E/DX2 ! ! D84 D(17,18,19,20) 0.4157 estimate D2E/DX2 ! ! D85 D(17,18,19,26) -179.8967 estimate D2E/DX2 ! ! D86 D(27,18,19,20) 179.7897 estimate D2E/DX2 ! ! D87 D(27,18,19,26) -0.5226 estimate D2E/DX2 ! ! D88 D(17,18,27,4) -42.9208 estimate D2E/DX2 ! ! D89 D(19,18,27,4) 137.7047 estimate D2E/DX2 ! ! D90 D(18,19,20,21) -0.2815 estimate D2E/DX2 ! ! D91 D(18,19,20,25) 179.6663 estimate D2E/DX2 ! ! D92 D(26,19,20,21) -179.9671 estimate D2E/DX2 ! ! D93 D(26,19,20,25) -0.0193 estimate D2E/DX2 ! ! D94 D(19,20,21,22) 0.0556 estimate D2E/DX2 ! ! D95 D(19,20,21,24) -179.7906 estimate D2E/DX2 ! ! D96 D(25,20,21,22) -179.8922 estimate D2E/DX2 ! ! D97 D(25,20,21,24) 0.2616 estimate D2E/DX2 ! ! D98 D(20,21,22,17) 0.0372 estimate D2E/DX2 ! ! D99 D(20,21,22,23) -179.8952 estimate D2E/DX2 ! ! D100 D(24,21,22,17) 179.8844 estimate D2E/DX2 ! ! D101 D(24,21,22,23) -0.048 estimate D2E/DX2 ! ! D102 D(1,28,29,30) 179.5925 estimate D2E/DX2 ! ! D103 D(1,28,29,38) -0.1524 estimate D2E/DX2 ! ! D104 D(33,28,29,30) 0.1841 estimate D2E/DX2 ! ! D105 D(33,28,29,38) -179.5608 estimate D2E/DX2 ! ! D106 D(1,28,33,32) -179.8188 estimate D2E/DX2 ! ! D107 D(1,28,33,34) -0.1545 estimate D2E/DX2 ! ! D108 D(29,28,33,32) -0.3874 estimate D2E/DX2 ! ! D109 D(29,28,33,34) 179.2768 estimate D2E/DX2 ! ! D110 D(28,29,30,31) 0.0229 estimate D2E/DX2 ! ! D111 D(28,29,30,37) -179.9198 estimate D2E/DX2 ! ! D112 D(38,29,30,31) 179.7685 estimate D2E/DX2 ! ! D113 D(38,29,30,37) -0.1741 estimate D2E/DX2 ! ! D114 D(29,30,31,32) -0.0303 estimate D2E/DX2 ! ! D115 D(29,30,31,36) -179.6881 estimate D2E/DX2 ! ! D116 D(37,30,31,32) 179.9121 estimate D2E/DX2 ! ! D117 D(37,30,31,36) 0.2543 estimate D2E/DX2 ! ! D118 D(30,31,32,33) -0.1725 estimate D2E/DX2 ! ! D119 D(30,31,32,35) -179.4269 estimate D2E/DX2 ! ! D120 D(36,31,32,33) 179.4853 estimate D2E/DX2 ! ! D121 D(36,31,32,35) 0.231 estimate D2E/DX2 ! ! D122 D(31,32,33,28) 0.3837 estimate D2E/DX2 ! ! D123 D(31,32,33,34) -179.2848 estimate D2E/DX2 ! ! D124 D(35,32,33,28) 179.6429 estimate D2E/DX2 ! ! D125 D(35,32,33,34) -0.0256 estimate D2E/DX2 ! ! D126 D(28,33,34,5) -34.5385 estimate D2E/DX2 ! ! D127 D(32,33,34,5) 145.1299 estimate D2E/DX2 ! ! D128 D(1,39,40,41) 177.1243 estimate D2E/DX2 ! ! D129 D(1,39,40,49) -3.0631 estimate D2E/DX2 ! ! D130 D(44,39,40,41) 0.626 estimate D2E/DX2 ! ! D131 D(44,39,40,49) -179.5614 estimate D2E/DX2 ! ! D132 D(1,39,44,43) -177.6952 estimate D2E/DX2 ! ! D133 D(1,39,44,45) 2.2117 estimate D2E/DX2 ! ! D134 D(40,39,44,43) -1.0815 estimate D2E/DX2 ! ! D135 D(40,39,44,45) 178.8254 estimate D2E/DX2 ! ! D136 D(39,40,41,42) 0.0351 estimate D2E/DX2 ! ! D137 D(39,40,41,48) 179.84 estimate D2E/DX2 ! ! D138 D(49,40,41,42) -179.7783 estimate D2E/DX2 ! ! D139 D(49,40,41,48) 0.0265 estimate D2E/DX2 ! ! D140 D(40,41,42,43) -0.2488 estimate D2E/DX2 ! ! D141 D(40,41,42,47) 180.0 estimate D2E/DX2 ! ! D142 D(48,41,42,43) 179.9476 estimate D2E/DX2 ! ! D143 D(48,41,42,47) 0.1963 estimate D2E/DX2 ! ! D144 D(41,42,43,44) -0.2097 estimate D2E/DX2 ! ! D145 D(41,42,43,46) -179.5263 estimate D2E/DX2 ! ! D146 D(47,42,43,44) 179.5416 estimate D2E/DX2 ! ! D147 D(47,42,43,46) 0.225 estimate D2E/DX2 ! ! D148 D(42,43,44,39) 0.8795 estimate D2E/DX2 ! ! D149 D(42,43,44,45) -179.0281 estimate D2E/DX2 ! ! D150 D(46,43,44,39) -179.7988 estimate D2E/DX2 ! ! D151 D(46,43,44,45) 0.2936 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= 294 maximum allowed number of steps= 294. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.322293 3 17 0 0.834617 0.000000 4.721897 4 1 0 0.653692 0.858162 2.359783 5 1 0 0.471595 -0.964652 2.419904 6 6 0 -1.426842 0.146458 2.657317 7 6 0 -2.038234 1.410896 2.659174 8 6 0 -3.398553 1.539356 2.934072 9 6 0 -4.169380 0.407445 3.212103 10 6 0 -3.568657 -0.854446 3.217082 11 6 0 -2.211071 -0.984775 2.936142 12 1 0 -1.741924 -1.964369 2.958116 13 1 0 -4.158437 -1.738007 3.445874 14 1 0 -5.228236 0.509287 3.434356 15 1 0 -3.855525 2.525339 2.941582 16 1 0 -1.438398 2.294706 2.460530 17 6 0 -0.180225 1.718115 -0.604062 18 6 0 0.656474 2.702120 -0.044718 19 6 0 0.538123 4.034608 -0.435123 20 6 0 -0.420665 4.405654 -1.381035 21 6 0 -1.255822 3.436906 -1.938333 22 6 0 -1.138831 2.099884 -1.554716 23 1 0 -1.793097 1.355861 -1.996754 24 1 0 -2.001213 3.718612 -2.677008 25 1 0 -0.515720 5.445572 -1.680680 26 1 0 1.191954 4.782687 0.004045 27 1 0 1.410084 2.430071 0.689850 28 6 0 1.642162 -0.566185 -0.581044 29 6 0 2.307653 0.038491 -1.660210 30 6 0 3.561325 -0.423008 -2.060611 31 6 0 4.164017 -1.490318 -1.391539 32 6 0 3.510503 -2.097408 -0.317985 33 6 0 2.258475 -1.636790 0.088957 34 1 0 1.768472 -2.112457 0.933503 35 1 0 3.977869 -2.921875 0.212502 36 1 0 5.142954 -1.844250 -1.702621 37 1 0 4.067574 0.053058 -2.895849 38 1 0 1.848262 0.871063 -2.183548 39 6 0 -1.250737 -1.020955 -0.858450 40 6 0 -0.891374 -2.033353 -1.763061 41 6 0 -1.873008 -2.830301 -2.352361 42 6 0 -3.219985 -2.627373 -2.048203 43 6 0 -3.585189 -1.625710 -1.146275 44 6 0 -2.610128 -0.830752 -0.545290 45 1 0 -2.907005 -0.066354 0.165906 46 1 0 -4.631066 -1.467233 -0.899028 47 1 0 -3.982174 -3.249766 -2.508858 48 1 0 -1.582580 -3.608631 -3.052688 49 1 0 0.152432 -2.197549 -2.009540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 2.322293 0.000000 3 Cl 4.795091 2.540607 0.000000 4 H 2.594674 1.079426 2.519674 0.000000 5 H 2.647431 1.078185 2.522204 1.832874 0.000000 6 C 3.019712 1.472946 3.065638 2.218934 2.212463 7 C 3.635414 2.501702 3.807719 2.764347 3.464061 8 C 4.746426 3.780748 4.846201 4.149038 4.638154 9 C 5.278954 4.282699 5.242659 4.918498 4.903966 10 C 4.880062 3.777041 4.731106 4.636401 4.119621 11 C 3.805200 2.497084 3.665367 3.454775 2.731960 12 H 3.955186 2.701354 3.688934 3.750154 2.487724 13 H 5.673386 4.644965 5.438703 5.574609 4.804985 14 H 6.276036 5.369405 6.218949 5.989449 5.974085 15 H 5.467661 4.650369 5.616431 4.842624 5.583561 16 H 3.659081 2.711784 3.942849 2.539813 3.777981 17 C 1.830107 3.398228 5.687500 3.196766 4.094689 18 C 2.781081 3.651733 5.482136 3.030151 4.421964 19 C 4.093528 4.916400 6.554452 4.232573 5.757448 20 C 4.636162 5.770735 7.630944 5.266181 6.639537 21 C 4.140839 5.616257 7.780805 5.363764 6.430545 22 C 2.850192 4.553861 6.906511 4.480884 5.270907 23 H 3.006756 4.869057 7.340539 5.021344 5.479095 24 H 4.999930 6.544153 8.752931 6.371810 7.350255 25 H 5.722317 6.778202 8.512970 6.223922 7.673367 26 H 4.928982 5.446937 6.727549 4.608810 6.275922 27 H 2.893005 3.249377 4.742764 2.414892 3.924028 28 C 1.831631 3.383286 5.393874 3.413840 3.245719 29 C 2.843069 4.602942 6.550008 4.423550 4.585274 30 C 4.136193 5.663199 7.322315 5.443860 5.469445 31 C 4.636428 5.775173 7.118992 5.648908 5.332673 32 C 4.101691 4.867630 6.079466 4.905834 4.244306 33 C 2.790646 3.573175 5.115720 3.735875 3.012976 34 H 2.908847 3.085240 4.436946 3.478733 2.282265 35 H 4.940238 5.367683 6.225114 5.472628 4.582282 36 H 5.722774 6.786100 7.952198 6.630206 6.292098 37 H 4.993387 6.616417 8.275559 6.318580 6.498002 38 H 2.990435 4.947466 7.033591 4.697768 5.143621 39 C 1.828559 3.567046 6.044115 4.185087 3.703674 40 C 2.835040 4.649644 7.012008 5.267441 4.527361 41 C 4.129452 5.776778 8.086221 6.495636 5.634921 42 C 4.633198 6.030972 8.317280 6.825296 6.029625 43 C 4.100056 5.246663 7.524165 6.035741 5.441702 44 C 2.792894 3.965595 6.348202 4.684485 4.278705 45 H 2.912491 3.620094 5.895862 4.283268 4.159613 46 H 4.940425 5.828933 7.976294 6.629931 6.107786 47 H 5.719532 7.053985 9.276113 7.878451 7.024991 48 H 4.984544 6.664623 8.905573 7.365324 6.415569 49 H 2.981729 4.859756 7.113848 5.355335 4.608890 6 7 8 9 10 6 C 0.000000 7 C 1.404495 0.000000 8 C 2.429897 1.393749 0.000000 9 C 2.810235 2.419593 1.397390 0.000000 10 C 2.429510 2.790202 2.416468 1.397592 0.000000 11 C 1.404438 2.417813 2.789508 2.418555 1.392463 12 H 2.155307 3.401409 3.875705 3.403316 2.153125 13 H 3.410959 3.876822 3.403010 2.158179 1.086677 14 H 3.896926 3.404397 2.158488 1.086712 2.158976 15 H 3.411507 2.150415 1.086758 2.158046 3.403108 16 H 2.157273 1.086454 2.153370 3.403657 3.876536 17 C 3.828936 3.767663 4.786228 5.674004 5.718451 18 C 4.262934 4.029857 5.164151 6.257898 6.414065 19 C 5.342470 4.805846 5.751102 6.972744 7.355753 20 C 5.954950 5.282840 5.975251 7.150906 7.662975 21 C 5.654758 5.084679 5.650869 6.647815 7.095295 22 C 4.651886 4.363542 5.056654 5.896706 6.115732 23 H 4.822569 4.662701 5.188854 5.803310 5.934826 24 H 6.445557 5.813929 6.179477 7.095520 7.622994 25 H 6.908616 6.118088 6.698148 7.916520 8.543929 26 H 5.949165 5.371481 6.338534 7.627469 8.047627 27 H 4.139319 4.099738 5.380789 6.448503 6.477871 28 C 4.518144 5.287076 6.496010 7.007849 6.454571 29 C 5.709566 6.279117 7.478022 8.113416 7.688715 30 C 6.889481 7.549480 8.788494 9.394412 8.881263 31 C 7.094362 7.955705 9.224007 9.707756 9.024299 32 C 6.185850 7.208340 8.457954 8.815692 8.009754 33 C 4.833012 5.861409 7.084105 7.433052 6.659782 34 H 4.276010 5.466531 6.635975 6.841054 5.939888 35 H 6.678525 7.807215 9.039974 9.298369 8.381636 36 H 8.132293 9.010588 10.291018 10.767739 10.053624 37 H 7.812489 8.365578 9.588541 10.260609 9.823620 38 H 5.889425 6.232835 7.359736 8.095678 7.841377 39 C 3.708704 4.348302 5.054852 5.208475 4.691528 40 C 4.957625 5.721390 6.411962 6.438562 5.775768 41 C 5.844403 6.567385 7.026206 6.835173 6.148002 42 C 5.749037 6.313759 6.497429 6.146730 5.566693 43 C 4.718724 5.108374 5.167370 4.844632 4.431027 44 C 3.551309 3.952295 4.283105 4.252341 3.882626 45 H 2.905736 3.025461 3.237695 3.331275 3.220023 46 H 5.051598 5.259963 5.025070 4.541913 4.294949 47 H 6.689800 7.225595 7.273362 6.792616 6.220526 48 H 6.835870 7.617653 8.101903 7.878326 7.130222 49 H 5.456008 6.294186 7.142356 7.261515 6.554998 11 12 13 14 15 11 C 0.000000 12 H 1.086364 0.000000 13 H 2.149283 2.475617 0.000000 14 H 3.403487 4.301181 2.488963 0.000000 15 H 3.876230 4.962365 4.303741 2.488298 0.000000 16 H 3.402679 4.298772 4.963092 4.301038 2.475299 17 C 4.895200 5.356183 6.646271 6.576663 5.170206 18 C 5.540896 6.045283 7.421747 7.179296 5.413629 19 C 6.642116 7.259505 8.393027 7.787918 5.743185 20 C 7.134444 7.819920 8.661094 7.841072 5.832569 21 C 6.650133 7.306523 8.012152 7.294986 5.603836 22 C 5.552713 6.103075 6.989515 6.644101 5.270497 23 H 5.476015 5.964670 6.692462 6.481807 5.477997 24 H 7.326209 8.007380 8.480448 7.619857 6.035804 25 H 8.095593 8.827754 9.547500 8.528676 6.406822 26 H 7.310362 7.928237 9.110012 8.440843 6.261133 27 H 5.460747 5.864408 7.481775 7.435659 5.727653 28 C 5.233853 5.092406 7.157945 8.030096 7.224332 29 C 6.526285 6.460608 8.428425 9.108561 8.083667 30 C 7.655304 7.462430 9.573156 10.407700 9.419361 31 C 7.721796 7.350126 9.629389 10.747190 9.960647 32 C 6.675605 6.191811 8.550347 9.861059 9.287246 33 C 5.339328 4.933819 7.242644 8.476331 7.927281 34 H 4.595540 4.055104 6.448291 7.879196 7.561143 35 H 7.033744 6.416482 8.834914 10.339516 9.923814 36 H 8.737190 8.314952 10.631752 11.810557 11.028806 37 H 8.631952 8.490535 10.540048 11.255742 10.147083 38 H 6.792167 6.882283 8.635859 9.042597 7.844538 39 C 3.914393 3.962003 5.243671 6.048994 5.813894 40 C 4.992357 4.797677 6.155804 7.230943 7.190378 41 C 5.611463 5.382211 6.327386 7.476396 7.787111 42 C 5.344130 5.261888 5.644160 6.627983 7.200855 43 C 4.354896 4.512021 4.629152 5.314132 5.832226 44 C 3.507611 3.783215 4.376044 4.948513 4.997263 45 H 3.000338 3.571598 3.888276 4.049968 3.914197 46 H 4.560447 4.844775 4.378912 4.800153 5.593960 47 H 6.157517 6.046385 6.146162 7.141774 7.941988 48 H 6.568540 6.233679 7.236407 8.504693 8.872607 49 H 5.613976 5.321706 6.968235 8.118778 7.929880 16 17 18 19 20 16 H 0.000000 17 C 3.362614 0.000000 18 C 3.291009 1.407550 0.000000 19 C 3.913911 2.431194 1.393538 0.000000 20 C 4.499944 2.807911 2.418263 1.397032 0.000000 21 C 4.548400 2.427227 2.789724 2.415600 1.395185 22 C 4.031116 1.403003 2.421963 2.794427 2.421260 23 H 4.568874 2.161521 3.409289 3.879299 3.400575 24 H 5.360836 3.408092 3.876274 3.402076 2.156317 25 H 5.284781 3.894304 3.402490 2.157039 1.086395 26 H 4.375285 3.412371 2.148924 1.086272 2.158968 27 H 3.356707 2.170293 1.086982 2.144859 3.397519 28 C 5.189000 2.922268 3.455582 4.733656 5.441914 29 C 6.008652 3.182157 3.525780 4.538835 5.156915 30 C 7.268006 4.550291 4.718942 5.626038 6.295558 31 C 7.781510 5.457710 5.629682 6.677323 7.468728 32 C 7.176520 5.316158 5.590674 6.815453 7.672938 33 C 5.894734 4.205107 4.627139 5.949708 6.771248 34 H 5.660292 4.564516 5.037222 6.416643 7.255010 35 H 7.848713 6.283791 6.536601 7.787421 8.693626 36 H 8.819125 6.498732 6.598987 7.574430 8.373683 37 H 8.001969 5.105733 5.175141 5.862162 6.433043 38 H 5.864840 2.706850 3.057405 3.844668 4.276142 39 C 4.695152 2.951816 4.261561 5.379400 5.514545 40 C 6.072071 3.990303 5.270032 6.373933 6.467481 41 C 7.044040 5.158504 6.506242 7.524383 7.443912 42 C 6.908660 5.496267 6.887988 7.817122 7.598998 43 C 5.743466 4.803013 6.159159 7.038937 6.815180 44 C 4.491813 3.522017 4.837607 5.796149 5.736912 45 H 3.605094 3.348508 4.517432 5.389623 5.345443 46 H 5.969250 5.481189 6.787594 7.563463 7.242279 47 H 7.868085 6.539335 7.938135 8.820179 8.518320 48 H 8.078722 6.027984 7.340765 8.352732 8.268811 49 H 6.533958 4.173542 5.302956 6.439513 6.657758 21 22 23 24 25 21 C 0.000000 22 C 1.395878 0.000000 23 H 2.150075 1.084910 0.000000 24 H 1.086557 2.150237 2.467519 0.000000 25 H 2.156125 3.405549 4.296199 2.486312 0.000000 26 H 3.402289 3.880687 4.965567 4.303094 2.488748 27 H 3.876611 3.412341 4.316496 4.963166 4.292014 28 C 5.124966 3.973649 4.183240 6.002227 6.481272 29 C 4.932031 4.017303 4.320287 5.757039 6.099868 30 C 6.174042 5.358394 5.642543 6.962384 7.155899 31 C 7.345146 6.405964 6.629798 8.172848 8.371984 32 C 7.481445 6.384597 6.547634 8.352850 8.658174 33 C 6.496351 5.310940 5.451732 7.380775 7.809458 34 H 6.941845 5.690998 5.770650 7.826089 8.317168 35 H 8.511857 7.383885 7.515576 9.391206 9.684558 36 H 8.300030 7.418820 7.644346 9.106809 9.228357 37 H 6.380111 5.752808 6.070678 7.093261 7.180699 38 H 4.034726 3.290617 3.678235 4.813574 5.173725 39 C 4.586796 3.199523 2.690566 5.131654 6.559900 40 C 5.485186 4.145876 3.514895 5.928924 7.488806 41 C 6.311119 5.047968 4.202000 6.558209 8.413292 42 C 6.375381 5.188612 4.231408 6.492483 8.521770 43 C 5.628800 4.475661 3.581156 5.780476 7.727241 44 C 4.689096 3.431076 2.748739 5.060802 6.713263 45 H 4.407614 3.283225 2.817905 4.819605 6.285655 46 H 6.043427 5.034874 4.150775 6.080323 8.082941 47 H 7.243623 6.133004 5.125047 7.246432 9.397397 48 H 7.140598 5.918444 5.079911 7.348801 9.219501 49 H 5.808212 4.510228 4.051169 6.331245 7.679315 26 27 28 29 30 26 H 0.000000 27 H 2.460226 0.000000 28 C 5.399579 3.262910 0.000000 29 C 5.149944 3.471033 1.404675 0.000000 30 C 6.080788 4.509206 2.427510 1.394631 0.000000 31 C 7.080353 5.223579 2.805473 2.419820 1.396440 32 C 7.267399 5.091715 2.429927 2.794724 2.417219 33 C 6.508023 4.197642 1.405325 2.422513 2.791295 34 H 6.981352 4.563153 2.168124 3.412424 3.877277 35 H 8.195429 5.955225 3.410941 3.880778 3.403658 36 H 7.901861 6.158576 3.891906 3.403739 2.156301 37 H 6.248838 5.056648 3.409459 2.150427 1.086531 38 H 4.529582 3.298322 2.162447 1.085403 2.150423 39 C 6.355541 4.624585 2.941536 3.798340 4.995866 40 C 7.343114 5.588885 3.157300 3.812727 4.744288 41 C 8.538398 6.906900 4.540948 5.117321 5.950812 42 C 8.864870 7.383239 5.481015 6.149159 7.130606 43 C 8.075388 6.691298 5.363513 6.144858 7.304462 44 C 6.802080 5.321714 4.260662 5.116952 6.367832 45 H 6.351446 5.014370 4.637098 5.526151 6.850100 46 H 8.589797 7.362677 6.345580 7.140898 8.339961 47 H 9.879604 8.459830 6.523129 7.148060 8.068200 48 H 9.351785 7.708992 5.075870 5.511298 6.131245 49 H 7.338857 5.503023 2.630825 3.125202 3.843456 31 32 33 34 35 31 C 0.000000 32 C 1.395764 0.000000 33 C 2.417522 1.394756 0.000000 34 H 3.395808 2.145022 1.086103 0.000000 35 H 2.157997 1.086090 2.150122 2.460983 0.000000 36 H 1.086442 2.155505 3.401913 4.290479 2.487246 37 H 2.157373 3.402971 3.877820 4.963795 4.303500 38 H 3.400900 3.880102 3.409088 4.315525 4.966151 39 C 5.461140 4.911238 3.686652 3.676696 5.665577 40 C 5.098028 4.633451 3.675429 3.788468 5.329338 41 C 6.258147 5.801553 4.945064 4.957074 6.389028 42 C 7.499839 6.969504 5.963408 5.834416 7.550273 43 C 7.754268 7.159428 5.972799 5.764033 7.792699 44 C 6.858586 6.254455 4.975466 4.796012 6.953326 45 H 7.379204 6.748610 5.399479 5.160990 7.453701 46 H 8.808892 8.186567 6.962086 6.687942 8.801434 47 H 8.408595 7.891011 6.949535 6.798032 8.418764 48 H 6.345868 5.975106 5.339644 5.418284 6.484728 49 H 4.120062 3.761386 3.025485 3.358619 4.482866 36 37 38 39 40 36 H 0.000000 37 H 2.485962 0.000000 38 H 4.296418 2.470193 0.000000 39 C 6.501517 5.795596 3.865153 0.000000 40 C 6.037592 5.497953 4.014728 1.404426 0.000000 41 C 7.114646 6.625682 5.251328 2.427494 1.394994 42 C 8.406632 7.811001 6.159910 2.806070 2.420041 43 C 8.748586 8.027705 6.068953 2.428628 2.793427 44 C 7.904231 7.134280 5.045523 1.407902 2.425558 45 H 8.453055 7.617963 5.386209 2.168823 3.413615 46 H 9.814243 9.053448 7.007090 3.409902 3.879735 47 H 9.267871 8.709583 7.147099 3.892581 3.404250 48 H 7.082974 6.734746 5.709092 3.408939 2.149978 49 H 5.012417 4.602077 3.510341 2.162929 1.085008 41 42 43 44 45 41 C 0.000000 42 C 1.395722 0.000000 43 C 2.416040 1.396487 0.000000 44 C 2.794110 2.420438 1.394233 0.000000 45 H 3.879462 3.399861 2.147869 1.085468 0.000000 46 H 3.402501 2.158165 1.086326 2.148123 2.463521 47 H 2.156158 1.086511 2.156800 3.404370 4.294701 48 H 1.086556 2.157071 3.402474 3.880659 4.966002 49 H 2.149491 3.399918 3.878406 3.412315 4.316794 46 47 48 49 46 H 0.000000 47 H 2.487978 0.000000 48 H 4.303150 2.486481 0.000000 49 H 4.964720 4.295514 2.467707 0.000000 Stoichiometry C25H22ClP Framework group C1[X(C25H22ClP)] Deg. of freedom 141 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 0.574053 0.005951 -0.043262 2 6 0 -0.974438 -1.626595 -0.617729 3 17 0 -1.957829 -3.870174 -1.291512 4 1 0 -0.600088 -2.300783 0.137582 5 1 0 -0.597085 -1.771655 -1.617252 6 6 0 -2.266315 -0.946572 -0.422302 7 6 0 -2.842495 -0.852192 0.855084 8 6 0 -4.043376 -0.169828 1.041639 9 6 0 -4.687982 0.428251 -0.044401 10 6 0 -4.124491 0.335552 -1.319998 11 6 0 -2.921418 -0.340280 -1.506598 12 1 0 -2.493983 -0.426847 -2.501582 13 1 0 -4.626700 0.786186 -2.171808 14 1 0 -5.628432 0.953120 0.100547 15 1 0 -4.482098 -0.113686 2.034319 16 1 0 -2.352982 -1.330788 1.698710 17 6 0 0.676250 0.126717 1.779994 18 6 0 0.825582 -1.067454 2.509961 19 6 0 0.868609 -1.042969 3.902619 20 6 0 0.754785 0.169913 4.586474 21 6 0 0.603742 1.357852 3.870563 22 6 0 0.564678 1.340166 2.475344 23 1 0 0.448531 2.270954 1.930209 24 1 0 0.518107 2.304767 4.396515 25 1 0 0.783016 0.187273 5.672363 26 1 0 0.985953 -1.972453 4.452416 27 1 0 0.919087 -2.019349 1.993547 28 6 0 2.229964 -0.541136 -0.603197 29 6 0 3.382314 -0.375628 0.182811 30 6 0 4.620539 -0.816425 -0.283549 31 6 0 4.723709 -1.425317 -1.536008 32 6 0 3.584186 -1.594274 -2.324106 33 6 0 2.342900 -1.158953 -1.860370 34 1 0 1.464080 -1.308420 -2.480817 35 1 0 3.656115 -2.075422 -3.295143 36 1 0 5.688908 -1.772210 -1.894356 37 1 0 5.505117 -0.684437 0.333419 38 1 0 3.310721 0.093176 1.159129 39 6 0 0.321855 1.695671 -0.695082 40 6 0 1.289215 2.341806 -1.481935 41 6 0 1.034545 3.607536 -2.010215 42 6 0 -0.183246 4.242049 -1.760382 43 6 0 -1.152086 3.604345 -0.982654 44 6 0 -0.909870 2.335278 -0.458552 45 1 0 -1.677927 1.844649 0.131035 46 1 0 -2.105131 4.089008 -0.790531 47 1 0 -0.378570 5.227886 -2.173274 48 1 0 1.791948 4.098263 -2.615303 49 1 0 2.240775 1.859397 -1.679563 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1753002 0.1380085 0.1311473 Standard basis: 6-31G(d) (6D, 7F) There are 457 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 892 primitive gaussians, 457 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2647.8122681163 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 457 RedAO= T EigKep= 4.71D-04 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1767.41464081 A.U. after 17 cycles NFock= 17 Conv=0.52D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.39412 -77.14131 -10.23484 -10.22935 -10.22840 Alpha occ. eigenvalues -- -10.22796 -10.22077 -10.22058 -10.22017 -10.21923 Alpha occ. eigenvalues -- -10.21806 -10.21692 -10.21672 -10.21628 -10.21537 Alpha occ. eigenvalues -- -10.21529 -10.21514 -10.21491 -10.21449 -10.21341 Alpha occ. eigenvalues -- -10.21275 -10.20136 -10.18979 -10.18924 -10.18833 Alpha occ. eigenvalues -- -10.18809 -10.18744 -9.30781 -7.06823 -7.06426 Alpha occ. eigenvalues -- -7.06413 -6.60785 -4.77013 -4.77002 -4.76715 Alpha occ. eigenvalues -- -0.88563 -0.87664 -0.87526 -0.85539 -0.80192 Alpha occ. eigenvalues -- -0.77452 -0.77217 -0.77189 -0.76861 -0.76600 Alpha occ. eigenvalues -- -0.76569 -0.74255 -0.69293 -0.67422 -0.64139 Alpha occ. eigenvalues -- -0.63307 -0.63143 -0.62628 -0.62058 -0.61997 Alpha occ. eigenvalues -- -0.60390 -0.58689 -0.57769 -0.54220 -0.54084 Alpha occ. eigenvalues -- -0.52036 -0.51118 -0.48322 -0.48166 -0.47423 Alpha occ. eigenvalues -- -0.47260 -0.47207 -0.46690 -0.46564 -0.45998 Alpha occ. eigenvalues -- -0.44591 -0.44585 -0.44444 -0.43436 -0.43271 Alpha occ. eigenvalues -- -0.41907 -0.41637 -0.40488 -0.40208 -0.39118 Alpha occ. eigenvalues -- -0.38847 -0.38662 -0.37550 -0.37005 -0.36966 Alpha occ. eigenvalues -- -0.36772 -0.35267 -0.35237 -0.34789 -0.33919 Alpha occ. eigenvalues -- -0.33064 -0.28383 -0.28115 -0.27963 -0.27638 Alpha occ. eigenvalues -- -0.27351 -0.27239 -0.24778 -0.23431 -0.18467 Alpha occ. eigenvalues -- -0.18434 -0.18162 Alpha virt. eigenvalues -- -0.06012 -0.04785 -0.04543 -0.03408 -0.02236 Alpha virt. eigenvalues -- -0.02064 -0.01491 0.00240 0.03055 0.05085 Alpha virt. eigenvalues -- 0.05695 0.07017 0.08784 0.08824 0.09524 Alpha virt. eigenvalues -- 0.10481 0.11396 0.11494 0.12369 0.12587 Alpha virt. eigenvalues -- 0.13048 0.13331 0.13904 0.14271 0.14624 Alpha virt. eigenvalues -- 0.14794 0.16123 0.16396 0.16525 0.16847 Alpha virt. eigenvalues -- 0.16982 0.17149 0.18007 0.18207 0.18662 Alpha virt. eigenvalues -- 0.18900 0.21516 0.22433 0.23073 0.24987 Alpha virt. eigenvalues -- 0.25742 0.26562 0.27480 0.28025 0.28079 Alpha virt. eigenvalues -- 0.28417 0.28484 0.29070 0.30307 0.30564 Alpha virt. eigenvalues -- 0.30765 0.31666 0.32909 0.34552 0.35608 Alpha virt. eigenvalues -- 0.36304 0.37081 0.38241 0.41172 0.42932 Alpha virt. eigenvalues -- 0.43991 0.46188 0.47407 0.49151 0.49729 Alpha virt. eigenvalues -- 0.50312 0.50583 0.50826 0.51254 0.51438 Alpha virt. eigenvalues -- 0.51835 0.52287 0.52711 0.53307 0.53816 Alpha virt. eigenvalues -- 0.53942 0.54380 0.54855 0.55321 0.55558 Alpha virt. eigenvalues -- 0.55743 0.56188 0.56822 0.57068 0.57209 Alpha virt. eigenvalues -- 0.57359 0.57749 0.58117 0.58319 0.58457 Alpha virt. eigenvalues -- 0.58714 0.58841 0.59082 0.59167 0.59744 Alpha virt. eigenvalues -- 0.59907 0.60011 0.60628 0.60924 0.61272 Alpha virt. eigenvalues -- 0.61712 0.61953 0.62881 0.63452 0.64331 Alpha virt. eigenvalues -- 0.65636 0.65897 0.67665 0.68200 0.68381 Alpha virt. 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-0.000158 0.000008 -0.000002 -0.000000 39 C -0.000001 -0.000158 5.051038 0.507296 -0.029015 -0.037089 40 C -0.000000 0.000008 0.507296 4.943104 0.516390 -0.028302 41 C -0.000000 -0.000002 -0.029015 0.516390 4.873032 0.543927 42 C -0.000000 -0.000000 -0.037089 -0.028302 0.543927 4.850824 43 C 0.000000 0.000000 -0.026770 -0.047376 -0.026849 0.541520 44 C -0.000000 -0.000011 0.493546 -0.018388 -0.044273 -0.029180 45 H -0.000000 -0.000000 -0.051494 0.004998 0.000311 0.004575 46 H -0.000000 -0.000000 0.004675 0.000734 0.004412 -0.042658 47 H 0.000000 0.000000 0.000575 0.004829 -0.042165 0.360371 48 H 0.000000 0.000000 0.004706 -0.041753 0.361291 -0.042301 49 H 0.000001 -0.000024 -0.052901 0.364006 -0.041995 0.004635 43 44 45 46 47 48 1 P 0.003223 -0.042040 -0.001535 -0.000217 0.000022 -0.000200 2 C -0.000000 -0.000919 -0.000616 0.000000 -0.000000 0.000000 3 Cl -0.000000 -0.000005 0.000005 -0.000000 0.000000 0.000000 4 H 0.000000 0.000048 -0.000012 -0.000000 0.000000 -0.000000 5 H 0.000003 0.000096 -0.000000 -0.000000 -0.000000 -0.000000 6 C 0.000078 0.000773 -0.000671 -0.000007 0.000000 -0.000000 7 C 0.000048 -0.001506 0.004442 -0.000007 0.000000 -0.000000 8 C 0.000011 -0.001214 0.003951 -0.000004 0.000000 -0.000000 9 C -0.000055 -0.000589 0.002150 0.000046 -0.000000 -0.000000 10 C -0.000192 0.000532 -0.000229 0.000114 0.000000 -0.000000 11 C -0.000025 0.003681 -0.001743 0.000011 0.000000 -0.000000 12 H -0.000001 0.000050 0.000024 -0.000001 -0.000000 -0.000000 13 H 0.000014 -0.000010 -0.000003 0.000004 -0.000000 -0.000000 14 H -0.000000 -0.000003 0.000006 0.000001 -0.000000 -0.000000 15 H 0.000000 -0.000004 0.000012 -0.000000 0.000000 -0.000000 16 H 0.000000 0.000025 -0.000045 0.000000 -0.000000 -0.000000 17 C 0.000057 -0.001283 0.000583 -0.000001 0.000000 0.000000 18 C 0.000002 0.000103 -0.000076 -0.000000 0.000000 -0.000000 19 C -0.000000 -0.000005 0.000001 0.000000 -0.000000 0.000000 20 C 0.000000 -0.000002 -0.000003 0.000000 0.000000 -0.000000 21 C 0.000001 0.000064 -0.000003 0.000000 -0.000000 -0.000000 22 C -0.000341 -0.003669 0.000782 -0.000005 -0.000000 0.000000 23 H 0.000864 0.005931 -0.000516 0.000010 0.000000 -0.000001 24 H -0.000000 0.000005 0.000001 -0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000002 -0.000000 0.000000 -0.000000 28 C -0.000067 0.001402 0.000054 0.000000 0.000000 0.000004 29 C -0.000001 -0.000027 -0.000000 0.000000 0.000000 0.000002 30 C -0.000000 0.000001 0.000000 0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 32 C -0.000000 0.000001 0.000000 0.000000 0.000000 -0.000000 33 C -0.000002 0.000056 0.000000 0.000000 0.000000 0.000002 34 H 0.000001 -0.000026 -0.000001 -0.000000 0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H 0.000000 -0.000011 -0.000000 -0.000000 0.000000 0.000000 39 C -0.026770 0.493546 -0.051494 0.004675 0.000575 0.004706 40 C -0.047376 -0.018388 0.004998 0.000734 0.004829 -0.041753 41 C -0.026849 -0.044273 0.000311 0.004412 -0.042165 0.361291 42 C 0.541520 -0.029180 0.004575 -0.042658 0.360371 -0.042301 43 C 4.877214 0.521198 -0.038859 0.360672 -0.042310 0.004481 44 C 0.521198 4.954301 0.357115 -0.039583 0.004883 0.000661 45 H -0.038859 0.357115 0.546267 -0.005345 -0.000157 0.000014 46 H 0.360672 -0.039583 -0.005345 0.576253 -0.005389 -0.000173 47 H -0.042310 0.004883 -0.000157 -0.005389 0.581246 -0.005438 48 H 0.004481 0.000661 0.000014 -0.000173 -0.005438 0.580948 49 H 0.000250 0.005344 -0.000130 0.000016 -0.000167 -0.005239 49 1 P -0.010447 2 C 0.000011 3 Cl 0.000000 4 H -0.000001 5 H -0.000009 6 C -0.000002 7 C -0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C -0.000001 12 H -0.000000 13 H 0.000000 14 H -0.000000 15 H 0.000000 16 H -0.000000 17 C 0.000026 18 C -0.000001 19 C 0.000000 20 C -0.000000 21 C 0.000000 22 C -0.000003 23 H -0.000007 24 H 0.000000 25 H 0.000000 26 H -0.000000 27 H -0.000000 28 C 0.006321 29 C 0.001501 30 C 0.000216 31 C -0.000016 32 C 0.000334 33 C 0.001643 34 H -0.000101 35 H 0.000001 36 H -0.000000 37 H 0.000001 38 H -0.000024 39 C -0.052901 40 C 0.364006 41 C -0.041995 42 C 0.004635 43 C 0.000250 44 C 0.005344 45 H -0.000130 46 H 0.000016 47 H -0.000167 48 H -0.005239 49 H 0.569823 Mulliken charges: 1 1 P 0.479219 2 C -0.445848 3 Cl -0.629178 4 H 0.239696 5 H 0.235886 6 C 0.248042 7 C -0.171511 8 C -0.131014 9 C -0.133313 10 C -0.129157 11 C -0.155895 12 H 0.139618 13 H 0.132480 14 H 0.130260 15 H 0.132124 16 H 0.139423 17 C -0.085947 18 C -0.172675 19 C -0.121963 20 C -0.127126 21 C -0.120446 22 C -0.164897 23 H 0.156566 24 H 0.143920 25 H 0.145556 26 H 0.150754 27 H 0.165653 28 C -0.105008 29 C -0.156243 30 C -0.121546 31 C -0.125400 32 C -0.119607 33 C -0.159610 34 H 0.161792 35 H 0.152740 36 H 0.147075 37 H 0.144771 38 H 0.157173 39 C -0.087789 40 C -0.163681 41 C -0.121137 42 C -0.126088 43 C -0.126790 44 C -0.167079 45 H 0.176151 46 H 0.146440 47 H 0.143700 48 H 0.142996 49 H 0.156915 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.479219 2 C 0.029734 3 Cl -0.629178 6 C 0.248042 7 C -0.032088 8 C 0.001111 9 C -0.003054 10 C 0.003323 11 C -0.016277 17 C -0.085947 18 C -0.007023 19 C 0.028791 20 C 0.018430 21 C 0.023474 22 C -0.008330 28 C -0.105008 29 C 0.000930 30 C 0.023224 31 C 0.021674 32 C 0.033133 33 C 0.002182 39 C -0.087789 40 C -0.006765 41 C 0.021859 42 C 0.017613 43 C 0.019650 44 C 0.009073 Electronic spatial extent (au): = 10404.8324 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.6504 Y= 10.3573 Z= 3.4247 Tot= 12.7761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.4562 YY= -199.5994 ZZ= -152.5878 XY= -29.5269 XZ= -10.1544 YZ= -16.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.4249 YY= -28.7183 ZZ= 18.2933 XY= -29.5269 XZ= -10.1544 YZ= -16.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.6890 YYY= 218.3950 ZZZ= 56.1991 XYY= 87.3519 XXY= 45.6786 XXZ= -8.9864 XZZ= 26.8711 YZZ= 12.6051 YYZ= 41.2301 XYZ= 38.5276 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5746.0245 YYYY= -4629.7639 ZZZZ= -3376.4422 XXXY= -332.7050 XXXZ= -139.1053 YYYX= -377.1906 YYYZ= -352.8067 ZZZX= -6.8127 ZZZY= 2.7054 XXYY= -1907.5526 XXZZ= -1628.4181 YYZZ= -1280.6925 XXYZ= -31.4478 YYXZ= -140.7791 ZZXY= -73.4789 N-N= 2.647812268116D+03 E-N=-9.435149258201D+03 KE= 1.755136172694D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000004832 0.000014793 -0.000015693 2 6 -0.000001930 -0.000011858 -0.000005573 3 17 -0.000000463 0.000006374 0.000001566 4 1 0.000004316 -0.000000186 0.000024245 5 1 0.000001772 0.000000540 -0.000008595 6 6 0.000002507 -0.000001388 0.000001772 7 6 0.000000779 0.000000038 -0.000000935 8 6 0.000000287 0.000001114 -0.000000532 9 6 0.000000101 -0.000002319 0.000000775 10 6 -0.000002046 0.000000361 -0.000000109 11 6 0.000000253 0.000000959 -0.000001679 12 1 -0.000000504 0.000000147 -0.000000357 13 1 -0.000000195 0.000000644 -0.000000084 14 1 -0.000000174 0.000000275 0.000000026 15 1 -0.000000058 -0.000000115 0.000000191 16 1 0.000000146 -0.000000198 0.000000178 17 6 -0.000000301 -0.000000084 0.000001385 18 6 0.000007950 0.000006129 -0.000006029 19 6 0.000001520 -0.000002726 0.000002051 20 6 -0.000000415 0.000000646 -0.000000038 21 6 -0.000000955 -0.000001308 -0.000002141 22 6 0.000001720 -0.000000047 -0.000001308 23 1 -0.000001569 -0.000001507 0.000000160 24 1 0.000000135 -0.000000480 0.000000071 25 1 0.000000687 -0.000000402 0.000000522 26 1 0.000000110 -0.000000425 0.000000464 27 1 -0.000012749 -0.000007531 -0.000000264 28 6 -0.000002271 -0.000005843 0.000005121 29 6 0.000000838 0.000000485 -0.000002200 30 6 -0.000000326 0.000001219 0.000000004 31 6 0.000000508 -0.000001197 0.000000528 32 6 0.000001321 0.000001202 -0.000000872 33 6 -0.000005414 0.000005771 -0.000001928 34 1 0.000002431 -0.000008409 -0.000000363 35 1 -0.000000305 -0.000000237 0.000000621 36 1 -0.000000194 -0.000000573 0.000000129 37 1 -0.000000415 0.000000064 0.000000058 38 1 0.000000269 -0.000000707 -0.000000157 39 6 -0.000003452 -0.000000532 0.000009860 40 6 -0.000000763 0.000001350 -0.000001216 41 6 0.000003174 -0.000001360 0.000001639 42 6 -0.000000355 0.000002051 -0.000001722 43 6 0.000001461 0.000001820 0.000002776 44 6 -0.000003183 0.000002423 -0.000004950 45 1 -0.000000732 0.000000389 0.000000598 46 1 -0.000000205 0.000000061 0.000000733 47 1 -0.000000427 0.000000718 0.000000637 48 1 0.000000562 0.000000469 0.000000719 49 1 0.000001721 -0.000000609 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024245 RMS 0.000003896 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012389 RMS 0.000002152 Search for a saddle point. Step number 1 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00449 0.00701 0.00786 0.00951 0.01026 Eigenvalues --- 0.01124 0.01324 0.01385 0.01494 0.01528 Eigenvalues --- 0.01605 0.01649 0.01792 0.01799 0.02023 Eigenvalues --- 0.02045 0.02072 0.02087 0.02092 0.02092 Eigenvalues --- 0.02095 0.02110 0.02116 0.02120 0.02122 Eigenvalues --- 0.02126 0.02134 0.02138 0.02140 0.02140 Eigenvalues --- 0.02141 0.02145 0.02145 0.02146 0.02148 Eigenvalues --- 0.02149 0.02150 0.02151 0.02152 0.02152 Eigenvalues --- 0.02155 0.02159 0.02467 0.02649 0.03257 Eigenvalues --- 0.03451 0.04523 0.04997 0.05721 0.06268 Eigenvalues --- 0.07290 0.07468 0.09987 0.11035 0.12688 Eigenvalues --- 0.13114 0.14677 0.15993 0.15997 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 --- 0.16993 0.19029 0.21705 0.21778 0.21999 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.23420 0.23457 0.23459 0.23467 0.23572 Eigenvalues --- 0.23633 0.23990 0.24952 0.24981 0.29378 Eigenvalues --- 0.30781 0.33718 0.33819 0.35190 0.35195 Eigenvalues --- 0.35200 0.35214 0.35214 0.35217 0.35219 Eigenvalues --- 0.35226 0.35227 0.35233 0.35236 0.35241 Eigenvalues --- 0.35247 0.35268 0.35342 0.35349 0.35390 Eigenvalues --- 0.35396 0.35408 0.39819 0.40063 0.41339 Eigenvalues --- 0.41478 0.41700 0.41749 0.41763 0.41870 Eigenvalues --- 0.44596 0.44659 0.45037 0.45264 0.45530 Eigenvalues --- 0.45568 0.45605 0.45625 0.46223 0.46301 Eigenvalues --- 0.46325 0.46326 0.46511 0.46531 0.46560 Eigenvalues --- 0.46792 Eigenvectors required to have negative eigenvalues: D46 D48 D33 D31 D32 1 0.43342 0.37291 -0.30601 -0.28898 -0.26189 D49 D47 D10 D2 D12 1 -0.23007 0.17212 0.16244 0.16166 0.15825 RFO step: Lambda0=4.493655947D-03 Lambda=-2.12662929D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019590 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38850 0.00000 0.00000 0.00005 0.00005 4.38855 R2 3.45840 -0.00001 0.00000 -0.00003 -0.00003 3.45837 R3 3.46128 -0.00000 0.00000 -0.00001 -0.00001 3.46127 R4 3.45548 -0.00001 0.00000 -0.00003 -0.00003 3.45545 R5 4.80105 0.00000 0.00000 0.00001 0.00001 4.80106 R6 2.03982 0.00000 0.00000 0.00000 0.00000 2.03982 R7 2.03748 0.00000 0.00000 -0.00000 -0.00000 2.03747 R8 2.78346 -0.00000 0.00000 -0.00000 -0.00000 2.78346 R9 4.76149 -0.00001 0.00000 -0.00027 -0.00027 4.76122 R10 4.76627 0.00001 0.00000 0.00032 0.00032 4.76659 R11 4.56348 0.00000 0.00000 0.00016 0.00016 4.56364 R12 4.31286 0.00000 0.00000 0.00010 0.00010 4.31296 R13 2.65411 -0.00000 0.00000 -0.00000 -0.00000 2.65411 R14 2.65400 -0.00000 0.00000 -0.00000 -0.00000 2.65400 R15 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R16 2.05310 -0.00000 0.00000 -0.00000 -0.00000 2.05310 R17 2.64068 0.00000 0.00000 0.00000 0.00000 2.64069 R18 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 R19 2.64107 -0.00000 0.00000 -0.00000 -0.00000 2.64106 R20 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 R21 2.63137 0.00000 0.00000 0.00000 0.00000 2.63138 R22 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 R23 2.05293 -0.00000 0.00000 -0.00000 -0.00000 2.05293 R24 2.65988 -0.00000 0.00000 -0.00001 -0.00001 2.65988 R25 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R26 2.63340 -0.00000 0.00000 -0.00001 -0.00001 2.63340 R27 2.05410 -0.00000 0.00000 0.00000 0.00000 2.05410 R28 2.64001 0.00000 0.00000 0.00001 0.00001 2.64001 R29 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R30 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R31 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 R32 2.63783 -0.00000 0.00000 -0.00000 -0.00000 2.63782 R33 2.05330 -0.00000 0.00000 -0.00000 -0.00000 2.05330 R34 2.05018 0.00000 0.00000 0.00001 0.00001 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0.00017 2.40357 D90 -0.00491 0.00000 0.00000 0.00001 0.00001 -0.00491 D91 3.13577 0.00000 0.00000 0.00001 0.00001 3.13578 D92 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D93 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00033 D94 0.00097 -0.00000 0.00000 0.00001 0.00001 0.00098 D95 -3.13794 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D96 -3.13971 0.00000 0.00000 0.00001 0.00001 -3.13970 D97 0.00457 0.00000 0.00000 -0.00000 -0.00000 0.00456 D98 0.00065 -0.00000 0.00000 -0.00002 -0.00002 0.00063 D99 -3.13976 -0.00000 0.00000 -0.00002 -0.00002 -3.13979 D100 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D101 -0.00084 0.00000 0.00000 -0.00001 -0.00001 -0.00085 D102 3.13448 -0.00000 0.00000 -0.00005 -0.00005 3.13443 D103 -0.00266 -0.00000 0.00000 -0.00004 -0.00004 -0.00270 D104 0.00321 -0.00000 0.00000 -0.00003 -0.00003 0.00318 D105 -3.13393 -0.00000 0.00000 -0.00002 -0.00002 -3.13395 D106 -3.13843 0.00000 0.00000 0.00006 0.00006 -3.13837 D107 -0.00270 0.00000 0.00000 0.00005 0.00005 -0.00265 D108 -0.00676 0.00000 0.00000 0.00004 0.00004 -0.00672 D109 3.12897 0.00000 0.00000 0.00003 0.00003 3.12900 D110 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D111 -3.14019 0.00000 0.00000 0.00001 0.00001 -3.14018 D112 3.13755 -0.00000 0.00000 -0.00001 -0.00001 3.13755 D113 -0.00304 -0.00000 0.00000 -0.00001 -0.00001 -0.00304 D114 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00052 D115 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D116 3.14006 0.00000 0.00000 0.00001 0.00001 3.14006 D117 0.00444 -0.00000 0.00000 0.00000 0.00000 0.00444 D118 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D119 -3.13159 -0.00000 0.00000 -0.00000 -0.00000 -3.13159 D120 3.13261 0.00000 0.00000 0.00001 0.00001 3.13262 D121 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00404 D122 0.00670 -0.00000 0.00000 -0.00003 -0.00003 0.00667 D123 -3.12911 -0.00000 0.00000 -0.00001 -0.00001 -3.12912 D124 3.13536 -0.00000 0.00000 -0.00002 -0.00002 3.13534 D125 -0.00045 -0.00000 0.00000 -0.00001 -0.00001 -0.00046 D126 -0.60281 -0.00000 0.00000 0.00001 0.00001 -0.60280 D127 2.53300 0.00000 0.00000 -0.00001 -0.00001 2.53299 D128 3.09140 -0.00000 0.00000 -0.00006 -0.00006 3.09135 D129 -0.05346 0.00000 0.00000 0.00001 0.00001 -0.05345 D130 0.01093 -0.00000 0.00000 -0.00006 -0.00006 0.01087 D131 -3.13394 0.00000 0.00000 0.00001 0.00001 -3.13393 D132 -3.10137 0.00000 0.00000 0.00005 0.00005 -3.10132 D133 0.03860 0.00000 0.00000 0.00000 0.00000 0.03860 D134 -0.01888 0.00000 0.00000 0.00005 0.00005 -0.01883 D135 3.12109 -0.00000 0.00000 0.00000 0.00000 3.12109 D136 0.00061 0.00000 0.00000 0.00005 0.00005 0.00066 D137 3.13880 0.00000 0.00000 0.00004 0.00004 3.13884 D138 -3.13772 -0.00000 0.00000 -0.00001 -0.00001 -3.13774 D139 0.00046 -0.00000 0.00000 -0.00002 -0.00002 0.00044 D140 -0.00434 -0.00000 0.00000 -0.00003 -0.00003 -0.00437 D141 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D142 3.14068 -0.00000 0.00000 -0.00003 -0.00003 3.14065 D143 0.00343 0.00000 0.00000 0.00001 0.00001 0.00343 D144 -0.00366 0.00000 0.00000 0.00002 0.00002 -0.00364 D145 -3.13333 0.00000 0.00000 0.00003 0.00003 -3.13329 D146 3.13359 -0.00000 0.00000 -0.00001 -0.00001 3.13358 D147 0.00393 -0.00000 0.00000 -0.00000 -0.00000 0.00392 D148 0.01535 -0.00000 0.00000 -0.00003 -0.00003 0.01532 D149 -3.12463 0.00000 0.00000 0.00002 0.00002 -3.12461 D150 -3.13808 -0.00000 0.00000 -0.00004 -0.00004 -3.13812 D151 0.00512 0.00000 0.00000 0.00001 0.00001 0.00513 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000945 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-7.118286D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3223 -DE/DX = 0.0 ! ! R2 R(1,17) 1.8301 -DE/DX = 0.0 ! ! R3 R(1,28) 1.8316 -DE/DX = 0.0 ! ! R4 R(1,39) 1.8286 -DE/DX = 0.0 ! ! R5 R(2,3) 2.5406 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0794 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0782 -DE/DX = 0.0 ! ! R8 R(2,6) 1.4729 -DE/DX = 0.0 ! ! R9 R(3,4) 2.5197 -DE/DX = 0.0 ! ! R10 R(3,5) 2.5222 -DE/DX = 0.0 ! ! R11 R(4,27) 2.4149 -DE/DX = 0.0 ! ! R12 R(5,34) 2.2823 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4045 -DE/DX = 0.0 ! ! R14 R(6,11) 1.4044 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3937 -DE/DX = 0.0 ! ! R16 R(7,16) 1.0865 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3974 -DE/DX = 0.0 ! ! R18 R(8,15) 1.0868 -DE/DX = 0.0 ! ! R19 R(9,10) 1.3976 -DE/DX = 0.0 ! ! R20 R(9,14) 1.0867 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3925 -DE/DX = 0.0 ! ! R22 R(10,13) 1.0867 -DE/DX = 0.0 ! ! R23 R(11,12) 1.0864 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4076 -DE/DX = 0.0 ! ! R25 R(17,22) 1.403 -DE/DX = 0.0 ! ! R26 R(18,19) 1.3935 -DE/DX = 0.0 ! ! R27 R(18,27) 1.087 -DE/DX = 0.0 ! ! R28 R(19,20) 1.397 -DE/DX = 0.0 ! ! R29 R(19,26) 1.0863 -DE/DX = 0.0 ! ! R30 R(20,21) 1.3952 -DE/DX = 0.0 ! ! R31 R(20,25) 1.0864 -DE/DX = 0.0 ! ! R32 R(21,22) 1.3959 -DE/DX = 0.0 ! ! R33 R(21,24) 1.0866 -DE/DX = 0.0 ! ! R34 R(22,23) 1.0849 -DE/DX = 0.0 ! ! R35 R(28,29) 1.4047 -DE/DX = 0.0 ! ! R36 R(28,33) 1.4053 -DE/DX = 0.0 ! ! R37 R(29,30) 1.3946 -DE/DX = 0.0 ! ! R38 R(29,38) 1.0854 -DE/DX = 0.0 ! ! R39 R(30,31) 1.3964 -DE/DX = 0.0 ! ! R40 R(30,37) 1.0865 -DE/DX = 0.0 ! ! R41 R(31,32) 1.3958 -DE/DX = 0.0 ! ! R42 R(31,36) 1.0864 -DE/DX = 0.0 ! ! R43 R(32,33) 1.3948 -DE/DX = 0.0 ! ! R44 R(32,35) 1.0861 -DE/DX = 0.0 ! ! R45 R(33,34) 1.0861 -DE/DX = 0.0 ! ! R46 R(39,40) 1.4044 -DE/DX = 0.0 ! ! R47 R(39,44) 1.4079 -DE/DX = 0.0 ! ! R48 R(40,41) 1.395 -DE/DX = 0.0 ! ! R49 R(40,49) 1.085 -DE/DX = 0.0 ! ! R50 R(41,42) 1.3957 -DE/DX = 0.0 ! ! R51 R(41,48) 1.0866 -DE/DX = 0.0 ! ! R52 R(42,43) 1.3965 -DE/DX = 0.0 ! ! R53 R(42,47) 1.0865 -DE/DX = 0.0 ! ! R54 R(43,44) 1.3942 -DE/DX = 0.0 ! ! R55 R(43,46) 1.0863 -DE/DX = 0.0 ! ! R56 R(44,45) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,17) 109.273 -DE/DX = 0.0 ! ! A2 A(2,1,28) 108.4953 -DE/DX = 0.0 ! ! A3 A(2,1,39) 117.9998 -DE/DX = 0.0 ! ! A4 A(17,1,28) 105.8895 -DE/DX = 0.0 ! ! A5 A(17,1,39) 107.5691 -DE/DX = 0.0 ! ! A6 A(28,1,39) 106.9614 -DE/DX = 0.0 ! ! A7 A(1,2,3) 160.8216 -DE/DX = 0.0 ! ! A8 A(1,2,4) 91.9904 -DE/DX = 0.0 ! ! A9 A(1,2,5) 95.1943 -DE/DX = 0.0 ! ! A10 A(1,2,6) 103.1471 -DE/DX = 0.0 ! ! A11 A(3,2,6) 95.935 -DE/DX = 0.0 ! ! A12 A(4,2,5) 116.3129 -DE/DX = 0.0 ! ! A13 A(4,2,6) 119.9793 -DE/DX = 0.0 ! ! A14 A(5,2,6) 119.4772 -DE/DX = 0.0 ! ! A15 A(4,3,5) 42.6342 -DE/DX = 0.0 ! ! A16 A(2,4,27) 133.0911 -DE/DX = 0.0 ! ! A17 A(3,4,27) 147.9382 -DE/DX = 0.0 ! ! A18 A(2,5,34) 129.7583 -DE/DX = 0.0 ! ! A19 A(3,5,34) 134.8282 -DE/DX = 0.0 ! ! A20 A(2,6,7) 120.764 -DE/DX = 0.0 ! ! A21 A(2,6,11) 120.3966 -DE/DX = 0.0 ! ! A22 A(7,6,11) 118.8037 -DE/DX = 0.0 ! ! A23 A(6,7,8) 120.5379 -DE/DX = 0.0 ! ! A24 A(6,7,16) 119.4577 -DE/DX = 0.0 ! ! A25 A(8,7,16) 119.9964 -DE/DX = 0.0 ! ! A26 A(7,8,9) 120.1969 -DE/DX = 0.0 ! ! A27 A(7,8,15) 119.6955 -DE/DX = 0.0 ! ! A28 A(9,8,15) 120.1045 -DE/DX = 0.0 ! ! A29 A(8,9,10) 119.6682 -DE/DX = 0.0 ! ! A30 A(8,9,14) 120.1496 -DE/DX = 0.0 ! ! A31 A(10,9,14) 120.1786 -DE/DX = 0.0 ! ! A32 A(9,10,11) 120.1888 -DE/DX = 0.0 ! ! A33 A(9,10,13) 120.1063 -DE/DX = 0.0 ! ! A34 A(11,10,13) 119.7041 -DE/DX = 0.0 ! ! A35 A(6,11,10) 120.6022 -DE/DX = 0.0 ! ! A36 A(6,11,12) 119.2867 -DE/DX = 0.0 ! ! A37 A(10,11,12) 120.0894 -DE/DX = 0.0 ! ! A38 A(1,17,18) 117.8142 -DE/DX = 0.0 ! ! A39 A(1,17,22) 123.1199 -DE/DX = 0.0 ! ! A40 A(18,17,22) 119.0247 -DE/DX = 0.0 ! ! A41 A(17,18,19) 120.4409 -DE/DX = 0.0 ! ! A42 A(17,18,27) 120.3783 -DE/DX = 0.0 ! ! A43 A(19,18,27) 119.1778 -DE/DX = 0.0 ! ! A44 A(18,19,20) 120.1281 -DE/DX = 0.0 ! ! A45 A(18,19,26) 119.6114 -DE/DX = 0.0 ! ! A46 A(20,19,26) 120.2598 -DE/DX = 0.0 ! ! A47 A(19,20,21) 119.7926 -DE/DX = 0.0 ! ! A48 A(19,20,25) 120.0684 -DE/DX = 0.0 ! ! A49 A(21,20,25) 120.1389 -DE/DX = 0.0 ! ! A50 A(20,21,22) 120.3399 -DE/DX = 0.0 ! ! A51 A(20,21,24) 120.1443 -DE/DX = 0.0 ! ! A52 A(22,21,24) 119.5156 -DE/DX = 0.0 ! ! A53 A(17,22,21) 120.2726 -DE/DX = 0.0 ! ! A54 A(17,22,23) 120.0999 -DE/DX = 0.0 ! ! A55 A(21,22,23) 119.6275 -DE/DX = 0.0 ! ! A56 A(4,27,18) 114.398 -DE/DX = 0.0 ! ! A57 A(1,28,29) 122.3717 -DE/DX = 0.0 ! ! A58 A(1,28,33) 118.5183 -DE/DX = 0.0 ! ! A59 A(29,28,33) 119.1074 -DE/DX = 0.0 ! ! A60 A(28,29,30) 120.2654 -DE/DX = 0.0 ! ! A61 A(28,29,38) 120.0072 -DE/DX = 0.0 ! ! A62 A(30,29,38) 119.7269 -DE/DX = 0.0 ! ! A63 A(29,30,31) 120.2205 -DE/DX = 0.0 ! ! A64 A(29,30,37) 119.6401 -DE/DX = 0.0 ! ! A65 A(31,30,37) 120.1394 -DE/DX = 0.0 ! ! A66 A(30,31,32) 119.9261 -DE/DX = 0.0 ! ! A67 A(30,31,36) 120.0454 -DE/DX = 0.0 ! ! A68 A(32,31,36) 120.0277 -DE/DX = 0.0 ! ! A69 A(31,32,33) 120.0707 -DE/DX = 0.0 ! ! A70 A(31,32,35) 120.2901 -DE/DX = 0.0 ! ! A71 A(33,32,35) 119.635 -DE/DX = 0.0 ! ! A72 A(28,33,32) 120.4088 -DE/DX = 0.0 ! ! A73 A(28,33,34) 120.4317 -DE/DX = 0.0 ! ! A74 A(32,33,34) 119.1586 -DE/DX = 0.0 ! ! A75 A(5,34,33) 122.8567 -DE/DX = 0.0 ! ! A76 A(1,39,40) 121.9956 -DE/DX = 0.0 ! ! A77 A(1,39,44) 118.7232 -DE/DX = 0.0 ! ! A78 A(40,39,44) 119.1908 -DE/DX = 0.0 ! ! A79 A(39,40,41) 120.256 -DE/DX = 0.0 ! ! A80 A(39,40,49) 120.1042 -DE/DX = 0.0 ! ! A81 A(41,40,49) 119.6396 -DE/DX = 0.0 ! ! A82 A(40,41,42) 120.2641 -DE/DX = 0.0 ! ! A83 A(40,41,48) 119.5656 -DE/DX = 0.0 ! ! A84 A(42,41,48) 120.1699 -DE/DX = 0.0 ! ! A85 A(41,42,43) 119.8291 -DE/DX = 0.0 ! ! A86 A(41,42,47) 120.0874 -DE/DX = 0.0 ! ! A87 A(43,42,47) 120.083 -DE/DX = 0.0 ! ! A88 A(42,43,44) 120.2966 -DE/DX = 0.0 ! ! A89 A(42,43,46) 120.226 -DE/DX = 0.0 ! ! A90 A(44,43,46) 119.4739 -DE/DX = 0.0 ! ! A91 A(39,44,43) 120.1555 -DE/DX = 0.0 ! ! A92 A(39,44,45) 120.328 -DE/DX = 0.0 ! ! A93 A(43,44,45) 119.5164 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -95.9883 -DE/DX = 0.0 ! ! D2 D(17,1,2,4) -43.2861 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) -159.9354 -DE/DX = 0.0 ! ! D4 D(17,1,2,6) 78.1511 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 19.0232 -DE/DX = 0.0 ! ! D6 D(28,1,2,4) 71.7254 -DE/DX = 0.0 ! ! D7 D(28,1,2,5) -44.9239 -DE/DX = 0.0 ! ! D8 D(28,1,2,6) -166.8374 -DE/DX = 0.0 ! ! D9 D(39,1,2,3) 140.7758 -DE/DX = 0.0 ! ! D10 D(39,1,2,4) -166.522 -DE/DX = 0.0 ! ! D11 D(39,1,2,5) 76.8287 -DE/DX = 0.0 ! ! D12 D(39,1,2,6) -45.0848 -DE/DX = 0.0 ! ! D13 D(2,1,17,18) 48.6665 -DE/DX = 0.0 ! ! D14 D(2,1,17,22) -128.9723 -DE/DX = 0.0 ! ! D15 D(28,1,17,18) -68.0097 -DE/DX = 0.0 ! ! D16 D(28,1,17,22) 114.3515 -DE/DX = 0.0 ! ! D17 D(39,1,17,18) 177.893 -DE/DX = 0.0 ! ! D18 D(39,1,17,22) 0.2542 -DE/DX = 0.0 ! ! D19 D(2,1,28,29) -138.3416 -DE/DX = 0.0 ! ! D20 D(2,1,28,33) 41.0701 -DE/DX = 0.0 ! ! D21 D(17,1,28,29) -21.142 -DE/DX = 0.0 ! ! D22 D(17,1,28,33) 158.2698 -DE/DX = 0.0 ! ! D23 D(39,1,28,29) 93.3736 -DE/DX = 0.0 ! ! D24 D(39,1,28,33) -87.2147 -DE/DX = 0.0 ! ! D25 D(2,1,39,40) -121.8694 -DE/DX = 0.0 ! ! D26 D(2,1,39,44) 54.6447 -DE/DX = 0.0 ! ! D27 D(17,1,39,40) 114.0425 -DE/DX = 0.0 ! ! D28 D(17,1,39,44) -69.4434 -DE/DX = 0.0 ! ! D29 D(28,1,39,40) 0.6637 -DE/DX = 0.0 ! ! D30 D(28,1,39,44) 177.1778 -DE/DX = 0.0 ! ! D31 D(1,2,4,27) 11.4739 -DE/DX = 0.0 ! ! D32 D(5,2,4,27) 108.2647 -DE/DX = 0.0 ! ! D33 D(6,2,4,27) -94.9529 -DE/DX = 0.0 ! ! D34 D(1,2,5,34) 22.1318 -DE/DX = 0.0 ! ! D35 D(4,2,5,34) -72.6787 -DE/DX = 0.0 ! ! D36 D(6,2,5,34) 130.4162 -DE/DX = 0.0 ! ! D37 D(1,2,6,7) -82.0992 -DE/DX = 0.0 ! ! D38 D(1,2,6,11) 95.7015 -DE/DX = 0.0 ! ! D39 D(3,2,6,7) 95.9682 -DE/DX = 0.0 ! ! D40 D(3,2,6,11) -86.2311 -DE/DX = 0.0 ! ! D41 D(4,2,6,7) 18.0329 -DE/DX = 0.0 ! ! D42 D(4,2,6,11) -164.1664 -DE/DX = 0.0 ! ! D43 D(5,2,6,7) 174.0839 -DE/DX = 0.0 ! ! D44 D(5,2,6,11) -8.1154 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) -31.5438 -DE/DX = 0.0 ! ! D46 D(5,3,4,27) -142.7983 -DE/DX = 0.0 ! ! D47 D(4,3,5,34) 104.4889 -DE/DX = 0.0 ! ! D48 D(2,4,27,18) 37.6516 -DE/DX = 0.0 ! ! D49 D(3,4,27,18) -149.9579 -DE/DX = 0.0 ! ! D50 D(2,5,34,33) 18.6439 -DE/DX = 0.0 ! ! D51 D(3,5,34,33) -99.1542 -DE/DX = 0.0 ! ! D52 D(2,6,7,8) 177.8899 -DE/DX = 0.0 ! ! D53 D(2,6,7,16) -3.1372 -DE/DX = 0.0 ! ! D54 D(11,6,7,8) 0.0548 -DE/DX = 0.0 ! ! D55 D(11,6,7,16) 179.0277 -DE/DX = 0.0 ! ! D56 D(2,6,11,10) -178.215 -DE/DX = 0.0 ! ! D57 D(2,6,11,12) 3.4794 -DE/DX = 0.0 ! ! D58 D(7,6,11,10) -0.3717 -DE/DX = 0.0 ! ! D59 D(7,6,11,12) -178.6772 -DE/DX = 0.0 ! ! D60 D(6,7,8,9) 0.0353 -DE/DX = 0.0 ! ! D61 D(6,7,8,15) 179.3945 -DE/DX = 0.0 ! ! D62 D(16,7,8,9) -178.932 -DE/DX = 0.0 ! ! D63 D(16,7,8,15) 0.4271 -DE/DX = 0.0 ! ! D64 D(7,8,9,10) 0.1869 -DE/DX = 0.0 ! ! D65 D(7,8,9,14) 179.4976 -DE/DX = 0.0 ! ! D66 D(15,8,9,10) -179.1696 -DE/DX = 0.0 ! ! D67 D(15,8,9,14) 0.1411 -DE/DX = 0.0 ! ! D68 D(8,9,10,11) -0.5026 -DE/DX = 0.0 ! ! D69 D(8,9,10,13) 179.1539 -DE/DX = 0.0 ! ! D70 D(14,9,10,11) -179.8131 -DE/DX = 0.0 ! ! D71 D(14,9,10,13) -0.1565 -DE/DX = 0.0 ! ! D72 D(9,10,11,6) 0.599 -DE/DX = 0.0 ! ! D73 D(9,10,11,12) 178.891 -DE/DX = 0.0 ! ! D74 D(13,10,11,6) -179.0589 -DE/DX = 0.0 ! ! D75 D(13,10,11,12) -0.767 -DE/DX = 0.0 ! ! D76 D(1,17,18,19) -178.058 -DE/DX = 0.0 ! ! D77 D(1,17,18,27) 2.5755 -DE/DX = 0.0 ! ! D78 D(22,17,18,19) -0.3195 -DE/DX = 0.0 ! ! D79 D(22,17,18,27) -179.6861 -DE/DX = 0.0 ! ! D80 D(1,17,22,21) 177.7048 -DE/DX = 0.0 ! ! D81 D(1,17,22,23) -2.363 -DE/DX = 0.0 ! ! D82 D(18,17,22,21) 0.0932 -DE/DX = 0.0 ! ! D83 D(18,17,22,23) -179.9747 -DE/DX = 0.0 ! ! D84 D(17,18,19,20) 0.4157 -DE/DX = 0.0 ! ! D85 D(17,18,19,26) -179.8967 -DE/DX = 0.0 ! ! D86 D(27,18,19,20) 179.7897 -DE/DX = 0.0 ! ! D87 D(27,18,19,26) -0.5226 -DE/DX = 0.0 ! ! D88 D(17,18,27,4) -42.9208 -DE/DX = 0.0 ! ! D89 D(19,18,27,4) 137.7047 -DE/DX = 0.0 ! ! D90 D(18,19,20,21) -0.2815 -DE/DX = 0.0 ! ! D91 D(18,19,20,25) 179.6663 -DE/DX = 0.0 ! ! D92 D(26,19,20,21) -179.9671 -DE/DX = 0.0 ! ! D93 D(26,19,20,25) -0.0193 -DE/DX = 0.0 ! ! D94 D(19,20,21,22) 0.0556 -DE/DX = 0.0 ! ! D95 D(19,20,21,24) -179.7906 -DE/DX = 0.0 ! ! D96 D(25,20,21,22) -179.8922 -DE/DX = 0.0 ! ! D97 D(25,20,21,24) 0.2616 -DE/DX = 0.0 ! ! D98 D(20,21,22,17) 0.0372 -DE/DX = 0.0 ! ! D99 D(20,21,22,23) -179.8952 -DE/DX = 0.0 ! ! D100 D(24,21,22,17) 179.8844 -DE/DX = 0.0 ! ! D101 D(24,21,22,23) -0.048 -DE/DX = 0.0 ! ! D102 D(1,28,29,30) 179.5925 -DE/DX = 0.0 ! ! D103 D(1,28,29,38) -0.1524 -DE/DX = 0.0 ! ! D104 D(33,28,29,30) 0.1841 -DE/DX = 0.0 ! ! D105 D(33,28,29,38) -179.5608 -DE/DX = 0.0 ! ! D106 D(1,28,33,32) -179.8188 -DE/DX = 0.0 ! ! D107 D(1,28,33,34) -0.1545 -DE/DX = 0.0 ! ! D108 D(29,28,33,32) -0.3874 -DE/DX = 0.0 ! ! D109 D(29,28,33,34) 179.2768 -DE/DX = 0.0 ! ! D110 D(28,29,30,31) 0.0229 -DE/DX = 0.0 ! ! D111 D(28,29,30,37) -179.9198 -DE/DX = 0.0 ! ! D112 D(38,29,30,31) 179.7685 -DE/DX = 0.0 ! ! D113 D(38,29,30,37) -0.1741 -DE/DX = 0.0 ! ! D114 D(29,30,31,32) -0.0303 -DE/DX = 0.0 ! ! D115 D(29,30,31,36) -179.6881 -DE/DX = 0.0 ! ! D116 D(37,30,31,32) 179.9121 -DE/DX = 0.0 ! ! D117 D(37,30,31,36) 0.2543 -DE/DX = 0.0 ! ! D118 D(30,31,32,33) -0.1725 -DE/DX = 0.0 ! ! D119 D(30,31,32,35) -179.4269 -DE/DX = 0.0 ! ! D120 D(36,31,32,33) 179.4853 -DE/DX = 0.0 ! ! D121 D(36,31,32,35) 0.231 -DE/DX = 0.0 ! ! D122 D(31,32,33,28) 0.3837 -DE/DX = 0.0 ! ! D123 D(31,32,33,34) -179.2848 -DE/DX = 0.0 ! ! D124 D(35,32,33,28) 179.6429 -DE/DX = 0.0 ! ! D125 D(35,32,33,34) -0.0256 -DE/DX = 0.0 ! ! D126 D(28,33,34,5) -34.5385 -DE/DX = 0.0 ! ! D127 D(32,33,34,5) 145.1299 -DE/DX = 0.0 ! ! D128 D(1,39,40,41) 177.1243 -DE/DX = 0.0 ! ! D129 D(1,39,40,49) -3.0631 -DE/DX = 0.0 ! ! D130 D(44,39,40,41) 0.626 -DE/DX = 0.0 ! ! D131 D(44,39,40,49) -179.5614 -DE/DX = 0.0 ! ! D132 D(1,39,44,43) -177.6952 -DE/DX = 0.0 ! ! D133 D(1,39,44,45) 2.2117 -DE/DX = 0.0 ! ! D134 D(40,39,44,43) -1.0815 -DE/DX = 0.0 ! ! D135 D(40,39,44,45) 178.8254 -DE/DX = 0.0 ! ! D136 D(39,40,41,42) 0.0351 -DE/DX = 0.0 ! ! D137 D(39,40,41,48) 179.84 -DE/DX = 0.0 ! ! D138 D(49,40,41,42) -179.7783 -DE/DX = 0.0 ! ! D139 D(49,40,41,48) 0.0265 -DE/DX = 0.0 ! ! D140 D(40,41,42,43) -0.2488 -DE/DX = 0.0 ! ! D141 D(40,41,42,47) -180.0 -DE/DX = 0.0 ! ! D142 D(48,41,42,43) 179.9476 -DE/DX = 0.0 ! ! D143 D(48,41,42,47) 0.1963 -DE/DX = 0.0 ! ! D144 D(41,42,43,44) -0.2097 -DE/DX = 0.0 ! ! D145 D(41,42,43,46) -179.5263 -DE/DX = 0.0 ! ! D146 D(47,42,43,44) 179.5416 -DE/DX = 0.0 ! ! D147 D(47,42,43,46) 0.225 -DE/DX = 0.0 ! ! D148 D(42,43,44,39) 0.8795 -DE/DX = 0.0 ! ! D149 D(42,43,44,45) -179.0281 -DE/DX = 0.0 ! ! D150 D(46,43,44,39) -179.7988 -DE/DX = 0.0 ! ! D151 D(46,43,44,45) 0.2936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000000 -0.000000 -0.000000 2 6 0 -0.000000 -0.000000 2.322293 3 17 0 0.834617 -0.000000 4.721897 4 1 0 0.653692 0.858162 2.359783 5 1 0 0.471595 -0.964652 2.419904 6 6 0 -1.426842 0.146458 2.657317 7 6 0 -2.038234 1.410896 2.659174 8 6 0 -3.398553 1.539356 2.934072 9 6 0 -4.169380 0.407445 3.212103 10 6 0 -3.568657 -0.854446 3.217082 11 6 0 -2.211071 -0.984775 2.936142 12 1 0 -1.741924 -1.964369 2.958116 13 1 0 -4.158437 -1.738007 3.445874 14 1 0 -5.228236 0.509287 3.434356 15 1 0 -3.855525 2.525339 2.941582 16 1 0 -1.438398 2.294706 2.460530 17 6 0 -0.180225 1.718115 -0.604062 18 6 0 0.656474 2.702120 -0.044718 19 6 0 0.538123 4.034608 -0.435123 20 6 0 -0.420665 4.405654 -1.381035 21 6 0 -1.255822 3.436906 -1.938333 22 6 0 -1.138831 2.099884 -1.554716 23 1 0 -1.793097 1.355861 -1.996754 24 1 0 -2.001213 3.718612 -2.677008 25 1 0 -0.515720 5.445572 -1.680680 26 1 0 1.191954 4.782687 0.004045 27 1 0 1.410084 2.430071 0.689850 28 6 0 1.642162 -0.566185 -0.581044 29 6 0 2.307653 0.038491 -1.660210 30 6 0 3.561325 -0.423008 -2.060611 31 6 0 4.164017 -1.490318 -1.391539 32 6 0 3.510503 -2.097408 -0.317985 33 6 0 2.258475 -1.636790 0.088957 34 1 0 1.768472 -2.112457 0.933503 35 1 0 3.977869 -2.921875 0.212502 36 1 0 5.142954 -1.844250 -1.702621 37 1 0 4.067574 0.053058 -2.895849 38 1 0 1.848262 0.871063 -2.183548 39 6 0 -1.250737 -1.020955 -0.858450 40 6 0 -0.891374 -2.033353 -1.763061 41 6 0 -1.873008 -2.830301 -2.352361 42 6 0 -3.219985 -2.627373 -2.048203 43 6 0 -3.585189 -1.625710 -1.146275 44 6 0 -2.610128 -0.830752 -0.545290 45 1 0 -2.907005 -0.066354 0.165906 46 1 0 -4.631066 -1.467233 -0.899028 47 1 0 -3.982174 -3.249766 -2.508858 48 1 0 -1.582580 -3.608631 -3.052688 49 1 0 0.152432 -2.197549 -2.009540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 2.322293 0.000000 3 Cl 4.795091 2.540607 0.000000 4 H 2.594674 1.079426 2.519674 0.000000 5 H 2.647431 1.078185 2.522204 1.832874 0.000000 6 C 3.019712 1.472946 3.065638 2.218934 2.212463 7 C 3.635414 2.501702 3.807719 2.764347 3.464061 8 C 4.746426 3.780748 4.846201 4.149038 4.638154 9 C 5.278954 4.282699 5.242659 4.918498 4.903966 10 C 4.880062 3.777041 4.731106 4.636401 4.119621 11 C 3.805200 2.497084 3.665367 3.454775 2.731960 12 H 3.955186 2.701354 3.688934 3.750154 2.487724 13 H 5.673386 4.644965 5.438703 5.574609 4.804985 14 H 6.276036 5.369405 6.218949 5.989449 5.974085 15 H 5.467661 4.650369 5.616431 4.842624 5.583561 16 H 3.659081 2.711784 3.942849 2.539813 3.777981 17 C 1.830107 3.398228 5.687500 3.196766 4.094689 18 C 2.781081 3.651733 5.482136 3.030151 4.421964 19 C 4.093528 4.916400 6.554452 4.232573 5.757448 20 C 4.636162 5.770735 7.630944 5.266181 6.639537 21 C 4.140839 5.616257 7.780805 5.363764 6.430545 22 C 2.850192 4.553861 6.906511 4.480884 5.270907 23 H 3.006756 4.869057 7.340539 5.021344 5.479095 24 H 4.999930 6.544153 8.752931 6.371810 7.350255 25 H 5.722317 6.778202 8.512970 6.223922 7.673367 26 H 4.928982 5.446937 6.727549 4.608810 6.275922 27 H 2.893005 3.249377 4.742764 2.414892 3.924028 28 C 1.831631 3.383286 5.393874 3.413840 3.245719 29 C 2.843069 4.602942 6.550008 4.423550 4.585274 30 C 4.136193 5.663199 7.322315 5.443860 5.469445 31 C 4.636428 5.775173 7.118992 5.648908 5.332673 32 C 4.101691 4.867630 6.079466 4.905834 4.244306 33 C 2.790646 3.573175 5.115720 3.735875 3.012976 34 H 2.908847 3.085240 4.436946 3.478733 2.282265 35 H 4.940238 5.367683 6.225114 5.472628 4.582282 36 H 5.722774 6.786100 7.952198 6.630206 6.292098 37 H 4.993387 6.616417 8.275559 6.318580 6.498002 38 H 2.990435 4.947466 7.033591 4.697768 5.143621 39 C 1.828559 3.567046 6.044115 4.185087 3.703674 40 C 2.835040 4.649644 7.012008 5.267441 4.527361 41 C 4.129452 5.776778 8.086221 6.495636 5.634921 42 C 4.633198 6.030972 8.317280 6.825296 6.029625 43 C 4.100056 5.246663 7.524165 6.035741 5.441702 44 C 2.792894 3.965595 6.348202 4.684485 4.278705 45 H 2.912491 3.620094 5.895862 4.283268 4.159613 46 H 4.940425 5.828933 7.976294 6.629931 6.107786 47 H 5.719532 7.053985 9.276113 7.878451 7.024991 48 H 4.984544 6.664623 8.905573 7.365324 6.415569 49 H 2.981729 4.859756 7.113848 5.355335 4.608890 6 7 8 9 10 6 C 0.000000 7 C 1.404495 0.000000 8 C 2.429897 1.393749 0.000000 9 C 2.810235 2.419593 1.397390 0.000000 10 C 2.429510 2.790202 2.416468 1.397592 0.000000 11 C 1.404438 2.417813 2.789508 2.418555 1.392463 12 H 2.155307 3.401409 3.875705 3.403316 2.153125 13 H 3.410959 3.876822 3.403010 2.158179 1.086677 14 H 3.896926 3.404397 2.158488 1.086712 2.158976 15 H 3.411507 2.150415 1.086758 2.158046 3.403108 16 H 2.157273 1.086454 2.153370 3.403657 3.876536 17 C 3.828936 3.767663 4.786228 5.674004 5.718451 18 C 4.262934 4.029857 5.164151 6.257898 6.414065 19 C 5.342470 4.805846 5.751102 6.972744 7.355753 20 C 5.954950 5.282840 5.975251 7.150906 7.662975 21 C 5.654758 5.084679 5.650869 6.647815 7.095295 22 C 4.651886 4.363542 5.056654 5.896706 6.115732 23 H 4.822569 4.662701 5.188854 5.803310 5.934826 24 H 6.445557 5.813929 6.179477 7.095520 7.622994 25 H 6.908616 6.118088 6.698148 7.916520 8.543929 26 H 5.949165 5.371481 6.338534 7.627469 8.047627 27 H 4.139319 4.099738 5.380789 6.448503 6.477871 28 C 4.518144 5.287076 6.496010 7.007849 6.454571 29 C 5.709566 6.279117 7.478022 8.113416 7.688715 30 C 6.889481 7.549480 8.788494 9.394412 8.881263 31 C 7.094362 7.955705 9.224007 9.707756 9.024299 32 C 6.185850 7.208340 8.457954 8.815692 8.009754 33 C 4.833012 5.861409 7.084105 7.433052 6.659782 34 H 4.276010 5.466531 6.635975 6.841054 5.939888 35 H 6.678525 7.807215 9.039974 9.298369 8.381636 36 H 8.132293 9.010588 10.291018 10.767739 10.053624 37 H 7.812489 8.365578 9.588541 10.260609 9.823620 38 H 5.889425 6.232835 7.359736 8.095678 7.841377 39 C 3.708704 4.348302 5.054852 5.208475 4.691528 40 C 4.957625 5.721390 6.411962 6.438562 5.775768 41 C 5.844403 6.567385 7.026206 6.835173 6.148002 42 C 5.749037 6.313759 6.497429 6.146730 5.566693 43 C 4.718724 5.108374 5.167370 4.844632 4.431027 44 C 3.551309 3.952295 4.283105 4.252341 3.882626 45 H 2.905736 3.025461 3.237695 3.331275 3.220023 46 H 5.051598 5.259963 5.025070 4.541913 4.294949 47 H 6.689800 7.225595 7.273362 6.792616 6.220526 48 H 6.835870 7.617653 8.101903 7.878326 7.130222 49 H 5.456008 6.294186 7.142356 7.261515 6.554998 11 12 13 14 15 11 C 0.000000 12 H 1.086364 0.000000 13 H 2.149283 2.475617 0.000000 14 H 3.403487 4.301181 2.488963 0.000000 15 H 3.876230 4.962365 4.303741 2.488298 0.000000 16 H 3.402679 4.298772 4.963092 4.301038 2.475299 17 C 4.895200 5.356183 6.646271 6.576663 5.170206 18 C 5.540896 6.045283 7.421747 7.179296 5.413629 19 C 6.642116 7.259505 8.393027 7.787918 5.743185 20 C 7.134444 7.819920 8.661094 7.841072 5.832569 21 C 6.650133 7.306523 8.012152 7.294986 5.603836 22 C 5.552713 6.103075 6.989515 6.644101 5.270497 23 H 5.476015 5.964670 6.692462 6.481807 5.477997 24 H 7.326209 8.007380 8.480448 7.619857 6.035804 25 H 8.095593 8.827754 9.547500 8.528676 6.406822 26 H 7.310362 7.928237 9.110012 8.440843 6.261133 27 H 5.460747 5.864408 7.481775 7.435659 5.727653 28 C 5.233853 5.092406 7.157945 8.030096 7.224332 29 C 6.526285 6.460608 8.428425 9.108561 8.083667 30 C 7.655304 7.462430 9.573156 10.407700 9.419361 31 C 7.721796 7.350126 9.629389 10.747190 9.960647 32 C 6.675605 6.191811 8.550347 9.861059 9.287246 33 C 5.339328 4.933819 7.242644 8.476331 7.927281 34 H 4.595540 4.055104 6.448291 7.879196 7.561143 35 H 7.033744 6.416482 8.834914 10.339516 9.923814 36 H 8.737190 8.314952 10.631752 11.810557 11.028806 37 H 8.631952 8.490535 10.540048 11.255742 10.147083 38 H 6.792167 6.882283 8.635859 9.042597 7.844538 39 C 3.914393 3.962003 5.243671 6.048994 5.813894 40 C 4.992357 4.797677 6.155804 7.230943 7.190378 41 C 5.611463 5.382211 6.327386 7.476396 7.787111 42 C 5.344130 5.261888 5.644160 6.627983 7.200855 43 C 4.354896 4.512021 4.629152 5.314132 5.832226 44 C 3.507611 3.783215 4.376044 4.948513 4.997263 45 H 3.000338 3.571598 3.888276 4.049968 3.914197 46 H 4.560447 4.844775 4.378912 4.800153 5.593960 47 H 6.157517 6.046385 6.146162 7.141774 7.941988 48 H 6.568540 6.233679 7.236407 8.504693 8.872607 49 H 5.613976 5.321706 6.968235 8.118778 7.929880 16 17 18 19 20 16 H 0.000000 17 C 3.362614 0.000000 18 C 3.291009 1.407550 0.000000 19 C 3.913911 2.431194 1.393538 0.000000 20 C 4.499944 2.807911 2.418263 1.397032 0.000000 21 C 4.548400 2.427227 2.789724 2.415600 1.395185 22 C 4.031116 1.403003 2.421963 2.794427 2.421260 23 H 4.568874 2.161521 3.409289 3.879299 3.400575 24 H 5.360836 3.408092 3.876274 3.402076 2.156317 25 H 5.284781 3.894304 3.402490 2.157039 1.086395 26 H 4.375285 3.412371 2.148924 1.086272 2.158968 27 H 3.356707 2.170293 1.086982 2.144859 3.397519 28 C 5.189000 2.922268 3.455582 4.733656 5.441914 29 C 6.008652 3.182157 3.525780 4.538835 5.156915 30 C 7.268006 4.550291 4.718942 5.626038 6.295558 31 C 7.781510 5.457710 5.629682 6.677323 7.468728 32 C 7.176520 5.316158 5.590674 6.815453 7.672938 33 C 5.894734 4.205107 4.627139 5.949708 6.771248 34 H 5.660292 4.564516 5.037222 6.416643 7.255010 35 H 7.848713 6.283791 6.536601 7.787421 8.693626 36 H 8.819125 6.498732 6.598987 7.574430 8.373683 37 H 8.001969 5.105733 5.175141 5.862162 6.433043 38 H 5.864840 2.706850 3.057405 3.844668 4.276142 39 C 4.695152 2.951816 4.261561 5.379400 5.514545 40 C 6.072071 3.990303 5.270032 6.373933 6.467481 41 C 7.044040 5.158504 6.506242 7.524383 7.443912 42 C 6.908660 5.496267 6.887988 7.817122 7.598998 43 C 5.743466 4.803013 6.159159 7.038937 6.815180 44 C 4.491813 3.522017 4.837607 5.796149 5.736912 45 H 3.605094 3.348508 4.517432 5.389623 5.345443 46 H 5.969250 5.481189 6.787594 7.563463 7.242279 47 H 7.868085 6.539335 7.938135 8.820179 8.518320 48 H 8.078722 6.027984 7.340765 8.352732 8.268811 49 H 6.533958 4.173542 5.302956 6.439513 6.657758 21 22 23 24 25 21 C 0.000000 22 C 1.395878 0.000000 23 H 2.150075 1.084910 0.000000 24 H 1.086557 2.150237 2.467519 0.000000 25 H 2.156125 3.405549 4.296199 2.486312 0.000000 26 H 3.402289 3.880687 4.965567 4.303094 2.488748 27 H 3.876611 3.412341 4.316496 4.963166 4.292014 28 C 5.124966 3.973649 4.183240 6.002227 6.481272 29 C 4.932031 4.017303 4.320287 5.757039 6.099868 30 C 6.174042 5.358394 5.642543 6.962384 7.155899 31 C 7.345146 6.405964 6.629798 8.172848 8.371984 32 C 7.481445 6.384597 6.547634 8.352850 8.658174 33 C 6.496351 5.310940 5.451732 7.380775 7.809458 34 H 6.941845 5.690998 5.770650 7.826089 8.317168 35 H 8.511857 7.383885 7.515576 9.391206 9.684558 36 H 8.300030 7.418820 7.644346 9.106809 9.228357 37 H 6.380111 5.752808 6.070678 7.093261 7.180699 38 H 4.034726 3.290617 3.678235 4.813574 5.173725 39 C 4.586796 3.199523 2.690566 5.131654 6.559900 40 C 5.485186 4.145876 3.514895 5.928924 7.488806 41 C 6.311119 5.047968 4.202000 6.558209 8.413292 42 C 6.375381 5.188612 4.231408 6.492483 8.521770 43 C 5.628800 4.475661 3.581156 5.780476 7.727241 44 C 4.689096 3.431076 2.748739 5.060802 6.713263 45 H 4.407614 3.283225 2.817905 4.819605 6.285655 46 H 6.043427 5.034874 4.150775 6.080323 8.082941 47 H 7.243623 6.133004 5.125047 7.246432 9.397397 48 H 7.140598 5.918444 5.079911 7.348801 9.219501 49 H 5.808212 4.510228 4.051169 6.331245 7.679315 26 27 28 29 30 26 H 0.000000 27 H 2.460226 0.000000 28 C 5.399579 3.262910 0.000000 29 C 5.149944 3.471033 1.404675 0.000000 30 C 6.080788 4.509206 2.427510 1.394631 0.000000 31 C 7.080353 5.223579 2.805473 2.419820 1.396440 32 C 7.267399 5.091715 2.429927 2.794724 2.417219 33 C 6.508023 4.197642 1.405325 2.422513 2.791295 34 H 6.981352 4.563153 2.168124 3.412424 3.877277 35 H 8.195429 5.955225 3.410941 3.880778 3.403658 36 H 7.901861 6.158576 3.891906 3.403739 2.156301 37 H 6.248838 5.056648 3.409459 2.150427 1.086531 38 H 4.529582 3.298322 2.162447 1.085403 2.150423 39 C 6.355541 4.624585 2.941536 3.798340 4.995866 40 C 7.343114 5.588885 3.157300 3.812727 4.744288 41 C 8.538398 6.906900 4.540948 5.117321 5.950812 42 C 8.864870 7.383239 5.481015 6.149159 7.130606 43 C 8.075388 6.691298 5.363513 6.144858 7.304462 44 C 6.802080 5.321714 4.260662 5.116952 6.367832 45 H 6.351446 5.014370 4.637098 5.526151 6.850100 46 H 8.589797 7.362677 6.345580 7.140898 8.339961 47 H 9.879604 8.459830 6.523129 7.148060 8.068200 48 H 9.351785 7.708992 5.075870 5.511298 6.131245 49 H 7.338857 5.503023 2.630825 3.125202 3.843456 31 32 33 34 35 31 C 0.000000 32 C 1.395764 0.000000 33 C 2.417522 1.394756 0.000000 34 H 3.395808 2.145022 1.086103 0.000000 35 H 2.157997 1.086090 2.150122 2.460983 0.000000 36 H 1.086442 2.155505 3.401913 4.290479 2.487246 37 H 2.157373 3.402971 3.877820 4.963795 4.303500 38 H 3.400900 3.880102 3.409088 4.315525 4.966151 39 C 5.461140 4.911238 3.686652 3.676696 5.665577 40 C 5.098028 4.633451 3.675429 3.788468 5.329338 41 C 6.258147 5.801553 4.945064 4.957074 6.389028 42 C 7.499839 6.969504 5.963408 5.834416 7.550273 43 C 7.754268 7.159428 5.972799 5.764033 7.792699 44 C 6.858586 6.254455 4.975466 4.796012 6.953326 45 H 7.379204 6.748610 5.399479 5.160990 7.453701 46 H 8.808892 8.186567 6.962086 6.687942 8.801434 47 H 8.408595 7.891011 6.949535 6.798032 8.418764 48 H 6.345868 5.975106 5.339644 5.418284 6.484728 49 H 4.120062 3.761386 3.025485 3.358619 4.482866 36 37 38 39 40 36 H 0.000000 37 H 2.485962 0.000000 38 H 4.296418 2.470193 0.000000 39 C 6.501517 5.795596 3.865153 0.000000 40 C 6.037592 5.497953 4.014728 1.404426 0.000000 41 C 7.114646 6.625682 5.251328 2.427494 1.394994 42 C 8.406632 7.811001 6.159910 2.806070 2.420041 43 C 8.748586 8.027705 6.068953 2.428628 2.793427 44 C 7.904231 7.134280 5.045523 1.407902 2.425558 45 H 8.453055 7.617963 5.386209 2.168823 3.413615 46 H 9.814243 9.053448 7.007090 3.409902 3.879735 47 H 9.267871 8.709583 7.147099 3.892581 3.404250 48 H 7.082974 6.734746 5.709092 3.408939 2.149978 49 H 5.012417 4.602077 3.510341 2.162929 1.085008 41 42 43 44 45 41 C 0.000000 42 C 1.395722 0.000000 43 C 2.416040 1.396487 0.000000 44 C 2.794110 2.420438 1.394233 0.000000 45 H 3.879462 3.399861 2.147869 1.085468 0.000000 46 H 3.402501 2.158165 1.086326 2.148123 2.463521 47 H 2.156158 1.086511 2.156800 3.404370 4.294701 48 H 1.086556 2.157071 3.402474 3.880659 4.966002 49 H 2.149491 3.399918 3.878406 3.412315 4.316794 46 47 48 49 46 H 0.000000 47 H 2.487978 0.000000 48 H 4.303150 2.486481 0.000000 49 H 4.964720 4.295514 2.467707 0.000000 Stoichiometry C25H22ClP Framework group C1[X(C25H22ClP)] Deg. of freedom 141 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 0.574053 0.005951 -0.043262 2 6 0 -0.974438 -1.626595 -0.617729 3 17 0 -1.957829 -3.870174 -1.291512 4 1 0 -0.600088 -2.300783 0.137582 5 1 0 -0.597085 -1.771655 -1.617252 6 6 0 -2.266315 -0.946572 -0.422302 7 6 0 -2.842495 -0.852192 0.855084 8 6 0 -4.043376 -0.169828 1.041639 9 6 0 -4.687982 0.428251 -0.044401 10 6 0 -4.124491 0.335552 -1.319998 11 6 0 -2.921418 -0.340280 -1.506598 12 1 0 -2.493983 -0.426847 -2.501582 13 1 0 -4.626700 0.786186 -2.171808 14 1 0 -5.628432 0.953120 0.100547 15 1 0 -4.482098 -0.113686 2.034319 16 1 0 -2.352982 -1.330788 1.698710 17 6 0 0.676250 0.126717 1.779994 18 6 0 0.825582 -1.067454 2.509961 19 6 0 0.868609 -1.042969 3.902619 20 6 0 0.754785 0.169913 4.586474 21 6 0 0.603742 1.357852 3.870563 22 6 0 0.564678 1.340166 2.475344 23 1 0 0.448531 2.270954 1.930209 24 1 0 0.518107 2.304767 4.396515 25 1 0 0.783016 0.187273 5.672363 26 1 0 0.985953 -1.972453 4.452416 27 1 0 0.919087 -2.019349 1.993547 28 6 0 2.229964 -0.541136 -0.603197 29 6 0 3.382314 -0.375628 0.182811 30 6 0 4.620539 -0.816425 -0.283549 31 6 0 4.723709 -1.425317 -1.536008 32 6 0 3.584186 -1.594274 -2.324106 33 6 0 2.342900 -1.158953 -1.860370 34 1 0 1.464080 -1.308420 -2.480817 35 1 0 3.656115 -2.075422 -3.295143 36 1 0 5.688908 -1.772210 -1.894356 37 1 0 5.505117 -0.684437 0.333419 38 1 0 3.310721 0.093176 1.159129 39 6 0 0.321855 1.695671 -0.695082 40 6 0 1.289215 2.341806 -1.481935 41 6 0 1.034545 3.607536 -2.010215 42 6 0 -0.183246 4.242049 -1.760382 43 6 0 -1.152086 3.604345 -0.982654 44 6 0 -0.909870 2.335278 -0.458552 45 1 0 -1.677927 1.844649 0.131035 46 1 0 -2.105131 4.089008 -0.790531 47 1 0 -0.378570 5.227886 -2.173274 48 1 0 1.791948 4.098263 -2.615303 49 1 0 2.240775 1.859397 -1.679563 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1753002 0.1380085 0.1311473 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-31G(d)\C25H22Cl1P1\BESSELMAN\26-Apr- 2024\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connecti vity freq\\C25H22PCl SN2 TS\\0,1\P,0.,0.,0.\C,0.,0.,2.322292898\Cl,0.8 346166238,0.,4.7218973275\H,0.6536918164,0.8581620188,2.3597833851\H,0 .4715950015,-0.964652186,2.4199040755\C,-1.4268419021,0.1464584935,2.6 573171847\C,-2.0382342658,1.4108958776,2.6591741738\C,-3.3985527979,1. 5393563395,2.9340723065\C,-4.1693804987,0.4074451005,3.2121029992\C,-3 .5686570901,-0.8544460712,3.2170819853\C,-2.2110709123,-0.9847746499,2 .9361419047\H,-1.7419236635,-1.9643692148,2.9581159608\H,-4.1584365401 ,-1.738007398,3.4458736836\H,-5.2282363368,0.5092867144,3.4343561912\H ,-3.8555254231,2.5253391611,2.9415820296\H,-1.4383983874,2.2947058834, 2.4605295504\C,-0.1802254412,1.7181150488,-0.6040615212\C,0.6564737879 ,2.7021203649,-0.0447180561\C,0.5381227713,4.0346081776,-0.4351234333\ C,-0.420665121,4.4056537937,-1.3810349542\C,-1.2558216892,3.4369057662 ,-1.9383328533\C,-1.1388314501,2.0998843481,-1.5547160855\H,-1.7930968 296,1.3558614493,-1.996753636\H,-2.0012125192,3.7186122298,-2.67700792 11\H,-0.5157204944,5.4455723649,-1.6806798866\H,1.1919541818,4.7826871 545,0.0040453194\H,1.4100839275,2.4300710226,0.6898503462\C,1.64216165 87,-0.5661853405,-0.5810437819\C,2.3076532191,0.0384912552,-1.66020975 33\C,3.5613249222,-0.4230081246,-2.0606111926\C,4.164016849,-1.4903179 429,-1.3915386705\C,3.5105030338,-2.097408495,-0.3179847547\C,2.258475 0665,-1.6367897835,0.08895736\H,1.7684718352,-2.1124566347,0.933502822 \H,3.9778694218,-2.9218747963,0.2125017713\H,5.1429536878,-1.844249787 9,-1.7026207597\H,4.0675743771,0.0530575503,-2.8958486119\H,1.84826178 36,0.8710626877,-2.1835480439\C,-1.2507370318,-1.0209553342,-0.8584497 543\C,-0.8913736778,-2.033352742,-1.7630609121\C,-1.8730083828,-2.8303 014635,-2.3523613793\C,-3.2199851052,-2.6273728628,-2.0482028881\C,-3. 585188602,-1.6257101271,-1.1462745137\C,-2.6101275955,-0.8307520307,-0 .545289701\H,-2.9070046896,-0.0663540782,0.1659063217\H,-4.6310657886, -1.4672333092,-0.899028408\H,-3.982173519,-3.249765687,-2.5088578556\H ,-1.5825795747,-3.6086308396,-3.0526884757\H,0.1524318616,-2.197548833 2,-2.0095395865\\Version=ES64L-G16RevC.01\State=1-A\HF=-1767.4146408\R MSD=5.218e-09\RMSF=3.896e-06\Dipole=-0.9141902,0.0382674,-4.9425437\Qu adrupole=16.0411879,17.4413848,-33.4825727,-0.8357961,-13.7384386,0.44 74595\PG=C01 [X(C25H22Cl1P1)]\\@ The archive entry for this job was punched. ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 11 minutes 27.6 seconds. Elapsed time: 0 days 0 hours 11 minutes 30.3 seconds. File lengths (MBytes): RWF= 118 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 26 09:26:10 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/134264/Gau-1819457.chk" ---------------- C25H22PCl SN2 TS ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,0.,0.,0. C,0,0.,0.,2.322292898 Cl,0,0.8346166238,0.,4.7218973275 H,0,0.6536918164,0.8581620188,2.3597833851 H,0,0.4715950015,-0.964652186,2.4199040755 C,0,-1.4268419021,0.1464584935,2.6573171847 C,0,-2.0382342658,1.4108958776,2.6591741738 C,0,-3.3985527979,1.5393563395,2.9340723065 C,0,-4.1693804987,0.4074451005,3.2121029992 C,0,-3.5686570901,-0.8544460712,3.2170819853 C,0,-2.2110709123,-0.9847746499,2.9361419047 H,0,-1.7419236635,-1.9643692148,2.9581159608 H,0,-4.1584365401,-1.738007398,3.4458736836 H,0,-5.2282363368,0.5092867144,3.4343561912 H,0,-3.8555254231,2.5253391611,2.9415820296 H,0,-1.4383983874,2.2947058834,2.4605295504 C,0,-0.1802254412,1.7181150488,-0.6040615212 C,0,0.6564737879,2.7021203649,-0.0447180561 C,0,0.5381227713,4.0346081776,-0.4351234333 C,0,-0.420665121,4.4056537937,-1.3810349542 C,0,-1.2558216892,3.4369057662,-1.9383328533 C,0,-1.1388314501,2.0998843481,-1.5547160855 H,0,-1.7930968296,1.3558614493,-1.996753636 H,0,-2.0012125192,3.7186122298,-2.6770079211 H,0,-0.5157204944,5.4455723649,-1.6806798866 H,0,1.1919541818,4.7826871545,0.0040453194 H,0,1.4100839275,2.4300710226,0.6898503462 C,0,1.6421616587,-0.5661853405,-0.5810437819 C,0,2.3076532191,0.0384912552,-1.6602097533 C,0,3.5613249222,-0.4230081246,-2.0606111926 C,0,4.164016849,-1.4903179429,-1.3915386705 C,0,3.5105030338,-2.097408495,-0.3179847547 C,0,2.2584750665,-1.6367897835,0.08895736 H,0,1.7684718352,-2.1124566347,0.933502822 H,0,3.9778694218,-2.9218747963,0.2125017713 H,0,5.1429536878,-1.8442497879,-1.7026207597 H,0,4.0675743771,0.0530575503,-2.8958486119 H,0,1.8482617836,0.8710626877,-2.1835480439 C,0,-1.2507370318,-1.0209553342,-0.8584497543 C,0,-0.8913736778,-2.033352742,-1.7630609121 C,0,-1.8730083828,-2.8303014635,-2.3523613793 C,0,-3.2199851052,-2.6273728628,-2.0482028881 C,0,-3.585188602,-1.6257101271,-1.1462745137 C,0,-2.6101275955,-0.8307520307,-0.545289701 H,0,-2.9070046896,-0.0663540782,0.1659063217 H,0,-4.6310657886,-1.4672333092,-0.899028408 H,0,-3.982173519,-3.249765687,-2.5088578556 H,0,-1.5825795747,-3.6086308396,-3.0526884757 H,0,0.1524318616,-2.1975488332,-2.0095395865 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3223 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.8301 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.8316 calculate D2E/DX2 analytically ! ! R4 R(1,39) 1.8286 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.5406 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0794 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0782 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.4729 calculate D2E/DX2 analytically ! ! R9 R(3,4) 2.5197 calculate D2E/DX2 analytically ! ! R10 R(3,5) 2.5222 calculate D2E/DX2 analytically ! ! R11 R(4,27) 2.4149 calculate D2E/DX2 analytically ! ! R12 R(5,34) 2.2823 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4045 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.4044 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3937 calculate D2E/DX2 analytically ! ! R16 R(7,16) 1.0865 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3974 calculate D2E/DX2 analytically ! ! R18 R(8,15) 1.0868 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.3976 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.0867 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3925 calculate D2E/DX2 analytically ! ! R22 R(10,13) 1.0867 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.0864 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4076 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.403 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.3935 calculate D2E/DX2 analytically ! ! R27 R(18,27) 1.087 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.397 calculate D2E/DX2 analytically ! ! R29 R(19,26) 1.0863 calculate D2E/DX2 analytically ! ! R30 R(20,21) 1.3952 calculate D2E/DX2 analytically ! ! R31 R(20,25) 1.0864 calculate D2E/DX2 analytically ! ! R32 R(21,22) 1.3959 calculate D2E/DX2 analytically ! ! R33 R(21,24) 1.0866 calculate D2E/DX2 analytically ! ! R34 R(22,23) 1.0849 calculate D2E/DX2 analytically ! ! R35 R(28,29) 1.4047 calculate D2E/DX2 analytically ! ! R36 R(28,33) 1.4053 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.3946 calculate D2E/DX2 analytically ! ! R38 R(29,38) 1.0854 calculate D2E/DX2 analytically ! ! R39 R(30,31) 1.3964 calculate D2E/DX2 analytically ! ! R40 R(30,37) 1.0865 calculate D2E/DX2 analytically ! ! R41 R(31,32) 1.3958 calculate D2E/DX2 analytically ! ! R42 R(31,36) 1.0864 calculate D2E/DX2 analytically ! ! R43 R(32,33) 1.3948 calculate D2E/DX2 analytically ! ! R44 R(32,35) 1.0861 calculate D2E/DX2 analytically ! ! R45 R(33,34) 1.0861 calculate D2E/DX2 analytically ! ! R46 R(39,40) 1.4044 calculate D2E/DX2 analytically ! ! R47 R(39,44) 1.4079 calculate D2E/DX2 analytically ! ! R48 R(40,41) 1.395 calculate D2E/DX2 analytically ! ! R49 R(40,49) 1.085 calculate D2E/DX2 analytically ! ! R50 R(41,42) 1.3957 calculate D2E/DX2 analytically ! ! R51 R(41,48) 1.0866 calculate D2E/DX2 analytically ! ! R52 R(42,43) 1.3965 calculate D2E/DX2 analytically ! ! R53 R(42,47) 1.0865 calculate D2E/DX2 analytically ! ! R54 R(43,44) 1.3942 calculate D2E/DX2 analytically ! ! R55 R(43,46) 1.0863 calculate D2E/DX2 analytically ! ! R56 R(44,45) 1.0855 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 109.273 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 108.4953 calculate D2E/DX2 analytically ! ! A3 A(2,1,39) 117.9998 calculate D2E/DX2 analytically ! ! A4 A(17,1,28) 105.8895 calculate D2E/DX2 analytically ! ! A5 A(17,1,39) 107.5691 calculate D2E/DX2 analytically ! ! A6 A(28,1,39) 106.9614 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 160.8216 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 91.9904 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 95.1943 calculate D2E/DX2 analytically ! ! A10 A(1,2,6) 103.1471 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 95.935 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 116.3129 calculate D2E/DX2 analytically ! ! A13 A(4,2,6) 119.9793 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 119.4772 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 42.6342 calculate D2E/DX2 analytically ! ! A16 A(2,4,27) 133.0911 calculate D2E/DX2 analytically ! ! A17 A(3,4,27) 147.9382 calculate D2E/DX2 analytically ! ! A18 A(2,5,34) 129.7583 calculate D2E/DX2 analytically ! ! A19 A(3,5,34) 134.8282 calculate D2E/DX2 analytically ! ! A20 A(2,6,7) 120.764 calculate D2E/DX2 analytically ! ! A21 A(2,6,11) 120.3966 calculate D2E/DX2 analytically ! ! A22 A(7,6,11) 118.8037 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 120.5379 calculate D2E/DX2 analytically ! ! A24 A(6,7,16) 119.4577 calculate D2E/DX2 analytically ! ! A25 A(8,7,16) 119.9964 calculate D2E/DX2 analytically ! ! A26 A(7,8,9) 120.1969 calculate D2E/DX2 analytically ! ! A27 A(7,8,15) 119.6955 calculate D2E/DX2 analytically ! ! A28 A(9,8,15) 120.1045 calculate D2E/DX2 analytically ! ! A29 A(8,9,10) 119.6682 calculate D2E/DX2 analytically ! ! A30 A(8,9,14) 120.1496 calculate D2E/DX2 analytically ! ! A31 A(10,9,14) 120.1786 calculate D2E/DX2 analytically ! ! A32 A(9,10,11) 120.1888 calculate D2E/DX2 analytically ! ! A33 A(9,10,13) 120.1063 calculate D2E/DX2 analytically ! ! A34 A(11,10,13) 119.7041 calculate D2E/DX2 analytically ! ! A35 A(6,11,10) 120.6022 calculate D2E/DX2 analytically ! ! A36 A(6,11,12) 119.2867 calculate D2E/DX2 analytically ! ! A37 A(10,11,12) 120.0894 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 117.8142 calculate D2E/DX2 analytically ! ! A39 A(1,17,22) 123.1199 calculate D2E/DX2 analytically ! ! A40 A(18,17,22) 119.0247 calculate D2E/DX2 analytically ! ! A41 A(17,18,19) 120.4409 calculate D2E/DX2 analytically ! ! A42 A(17,18,27) 120.3783 calculate D2E/DX2 analytically ! ! A43 A(19,18,27) 119.1778 calculate D2E/DX2 analytically ! ! A44 A(18,19,20) 120.1281 calculate D2E/DX2 analytically ! ! A45 A(18,19,26) 119.6114 calculate D2E/DX2 analytically ! ! A46 A(20,19,26) 120.2598 calculate D2E/DX2 analytically ! ! A47 A(19,20,21) 119.7926 calculate D2E/DX2 analytically ! ! A48 A(19,20,25) 120.0684 calculate D2E/DX2 analytically ! ! A49 A(21,20,25) 120.1389 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 120.3399 calculate D2E/DX2 analytically ! ! A51 A(20,21,24) 120.1443 calculate D2E/DX2 analytically ! ! A52 A(22,21,24) 119.5156 calculate D2E/DX2 analytically ! ! A53 A(17,22,21) 120.2726 calculate D2E/DX2 analytically ! ! A54 A(17,22,23) 120.0999 calculate D2E/DX2 analytically ! ! A55 A(21,22,23) 119.6275 calculate D2E/DX2 analytically ! ! A56 A(4,27,18) 114.398 calculate D2E/DX2 analytically ! ! A57 A(1,28,29) 122.3717 calculate D2E/DX2 analytically ! ! A58 A(1,28,33) 118.5183 calculate D2E/DX2 analytically ! ! A59 A(29,28,33) 119.1074 calculate D2E/DX2 analytically ! ! A60 A(28,29,30) 120.2654 calculate D2E/DX2 analytically ! ! A61 A(28,29,38) 120.0072 calculate D2E/DX2 analytically ! ! A62 A(30,29,38) 119.7269 calculate D2E/DX2 analytically ! ! A63 A(29,30,31) 120.2205 calculate D2E/DX2 analytically ! ! A64 A(29,30,37) 119.6401 calculate D2E/DX2 analytically ! ! A65 A(31,30,37) 120.1394 calculate D2E/DX2 analytically ! ! A66 A(30,31,32) 119.9261 calculate D2E/DX2 analytically ! ! A67 A(30,31,36) 120.0454 calculate D2E/DX2 analytically ! ! A68 A(32,31,36) 120.0277 calculate D2E/DX2 analytically ! ! A69 A(31,32,33) 120.0707 calculate D2E/DX2 analytically ! ! A70 A(31,32,35) 120.2901 calculate D2E/DX2 analytically ! ! A71 A(33,32,35) 119.635 calculate D2E/DX2 analytically ! ! A72 A(28,33,32) 120.4088 calculate D2E/DX2 analytically ! ! A73 A(28,33,34) 120.4317 calculate D2E/DX2 analytically ! ! A74 A(32,33,34) 119.1586 calculate D2E/DX2 analytically ! ! A75 A(5,34,33) 122.8567 calculate D2E/DX2 analytically ! ! A76 A(1,39,40) 121.9956 calculate D2E/DX2 analytically ! ! A77 A(1,39,44) 118.7232 calculate D2E/DX2 analytically ! ! A78 A(40,39,44) 119.1908 calculate D2E/DX2 analytically ! ! A79 A(39,40,41) 120.256 calculate D2E/DX2 analytically ! ! A80 A(39,40,49) 120.1042 calculate D2E/DX2 analytically ! ! A81 A(41,40,49) 119.6396 calculate D2E/DX2 analytically ! ! A82 A(40,41,42) 120.2641 calculate D2E/DX2 analytically ! ! A83 A(40,41,48) 119.5656 calculate D2E/DX2 analytically ! ! A84 A(42,41,48) 120.1699 calculate D2E/DX2 analytically ! ! A85 A(41,42,43) 119.8291 calculate D2E/DX2 analytically ! ! A86 A(41,42,47) 120.0874 calculate D2E/DX2 analytically ! ! A87 A(43,42,47) 120.083 calculate D2E/DX2 analytically ! ! A88 A(42,43,44) 120.2966 calculate D2E/DX2 analytically ! ! A89 A(42,43,46) 120.226 calculate D2E/DX2 analytically ! ! A90 A(44,43,46) 119.4739 calculate D2E/DX2 analytically ! ! A91 A(39,44,43) 120.1555 calculate D2E/DX2 analytically ! ! A92 A(39,44,45) 120.328 calculate D2E/DX2 analytically ! ! A93 A(43,44,45) 119.5164 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -95.9883 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,4) -43.2861 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,5) -159.9354 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,6) 78.1511 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) 19.0232 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,4) 71.7254 calculate D2E/DX2 analytically ! ! D7 D(28,1,2,5) -44.9239 calculate D2E/DX2 analytically ! ! D8 D(28,1,2,6) -166.8374 calculate D2E/DX2 analytically ! ! D9 D(39,1,2,3) 140.7758 calculate D2E/DX2 analytically ! ! D10 D(39,1,2,4) -166.522 calculate D2E/DX2 analytically ! ! D11 D(39,1,2,5) 76.8287 calculate D2E/DX2 analytically ! ! D12 D(39,1,2,6) -45.0848 calculate D2E/DX2 analytically ! ! D13 D(2,1,17,18) 48.6665 calculate D2E/DX2 analytically ! ! D14 D(2,1,17,22) -128.9723 calculate D2E/DX2 analytically ! ! D15 D(28,1,17,18) -68.0097 calculate D2E/DX2 analytically ! ! D16 D(28,1,17,22) 114.3515 calculate D2E/DX2 analytically ! ! D17 D(39,1,17,18) 177.893 calculate D2E/DX2 analytically ! ! D18 D(39,1,17,22) 0.2542 calculate D2E/DX2 analytically ! ! D19 D(2,1,28,29) -138.3416 calculate D2E/DX2 analytically ! ! D20 D(2,1,28,33) 41.0701 calculate D2E/DX2 analytically ! ! D21 D(17,1,28,29) -21.142 calculate D2E/DX2 analytically ! ! D22 D(17,1,28,33) 158.2698 calculate D2E/DX2 analytically ! ! D23 D(39,1,28,29) 93.3736 calculate D2E/DX2 analytically ! ! D24 D(39,1,28,33) -87.2147 calculate D2E/DX2 analytically ! ! D25 D(2,1,39,40) -121.8694 calculate D2E/DX2 analytically ! ! D26 D(2,1,39,44) 54.6447 calculate D2E/DX2 analytically ! ! D27 D(17,1,39,40) 114.0425 calculate D2E/DX2 analytically ! ! D28 D(17,1,39,44) -69.4434 calculate D2E/DX2 analytically ! ! D29 D(28,1,39,40) 0.6637 calculate D2E/DX2 analytically ! ! D30 D(28,1,39,44) 177.1778 calculate D2E/DX2 analytically ! ! D31 D(1,2,4,27) 11.4739 calculate D2E/DX2 analytically ! ! D32 D(5,2,4,27) 108.2647 calculate D2E/DX2 analytically ! ! D33 D(6,2,4,27) -94.9529 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,34) 22.1318 calculate D2E/DX2 analytically ! ! D35 D(4,2,5,34) -72.6787 calculate D2E/DX2 analytically ! ! D36 D(6,2,5,34) 130.4162 calculate D2E/DX2 analytically ! ! D37 D(1,2,6,7) -82.0992 calculate D2E/DX2 analytically ! ! D38 D(1,2,6,11) 95.7015 calculate D2E/DX2 analytically ! ! D39 D(3,2,6,7) 95.9682 calculate D2E/DX2 analytically ! ! D40 D(3,2,6,11) -86.2311 calculate D2E/DX2 analytically ! ! D41 D(4,2,6,7) 18.0329 calculate D2E/DX2 analytically ! ! D42 D(4,2,6,11) -164.1664 calculate D2E/DX2 analytically ! ! D43 D(5,2,6,7) 174.0839 calculate D2E/DX2 analytically ! ! D44 D(5,2,6,11) -8.1154 calculate D2E/DX2 analytically ! ! D45 D(2,3,4,5) -31.5438 calculate D2E/DX2 analytically ! ! D46 D(5,3,4,27) -142.7983 calculate D2E/DX2 analytically ! ! D47 D(4,3,5,34) 104.4889 calculate D2E/DX2 analytically ! ! D48 D(2,4,27,18) 37.6516 calculate D2E/DX2 analytically ! ! D49 D(3,4,27,18) -149.9579 calculate D2E/DX2 analytically ! ! D50 D(2,5,34,33) 18.6439 calculate D2E/DX2 analytically ! ! D51 D(3,5,34,33) -99.1542 calculate D2E/DX2 analytically ! ! D52 D(2,6,7,8) 177.8899 calculate D2E/DX2 analytically ! ! D53 D(2,6,7,16) -3.1372 calculate D2E/DX2 analytically ! ! D54 D(11,6,7,8) 0.0548 calculate D2E/DX2 analytically ! ! D55 D(11,6,7,16) 179.0277 calculate D2E/DX2 analytically ! ! D56 D(2,6,11,10) -178.215 calculate D2E/DX2 analytically ! ! D57 D(2,6,11,12) 3.4794 calculate D2E/DX2 analytically ! ! D58 D(7,6,11,10) -0.3717 calculate D2E/DX2 analytically ! ! D59 D(7,6,11,12) -178.6772 calculate D2E/DX2 analytically ! ! D60 D(6,7,8,9) 0.0353 calculate D2E/DX2 analytically ! ! D61 D(6,7,8,15) 179.3945 calculate D2E/DX2 analytically ! ! D62 D(16,7,8,9) -178.932 calculate D2E/DX2 analytically ! ! D63 D(16,7,8,15) 0.4271 calculate D2E/DX2 analytically ! ! D64 D(7,8,9,10) 0.1869 calculate D2E/DX2 analytically ! ! D65 D(7,8,9,14) 179.4976 calculate D2E/DX2 analytically ! ! D66 D(15,8,9,10) -179.1696 calculate D2E/DX2 analytically ! ! D67 D(15,8,9,14) 0.1411 calculate D2E/DX2 analytically ! ! D68 D(8,9,10,11) -0.5026 calculate D2E/DX2 analytically ! ! D69 D(8,9,10,13) 179.1539 calculate D2E/DX2 analytically ! ! D70 D(14,9,10,11) -179.8131 calculate D2E/DX2 analytically ! ! D71 D(14,9,10,13) -0.1565 calculate D2E/DX2 analytically ! ! D72 D(9,10,11,6) 0.599 calculate D2E/DX2 analytically ! ! D73 D(9,10,11,12) 178.891 calculate D2E/DX2 analytically ! ! D74 D(13,10,11,6) -179.0589 calculate D2E/DX2 analytically ! ! D75 D(13,10,11,12) -0.767 calculate D2E/DX2 analytically ! ! D76 D(1,17,18,19) -178.058 calculate D2E/DX2 analytically ! ! D77 D(1,17,18,27) 2.5755 calculate D2E/DX2 analytically ! ! D78 D(22,17,18,19) -0.3195 calculate D2E/DX2 analytically ! ! D79 D(22,17,18,27) -179.6861 calculate D2E/DX2 analytically ! ! D80 D(1,17,22,21) 177.7048 calculate D2E/DX2 analytically ! ! D81 D(1,17,22,23) -2.363 calculate D2E/DX2 analytically ! ! D82 D(18,17,22,21) 0.0932 calculate D2E/DX2 analytically ! ! D83 D(18,17,22,23) -179.9747 calculate D2E/DX2 analytically ! ! D84 D(17,18,19,20) 0.4157 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,26) -179.8967 calculate D2E/DX2 analytically ! ! D86 D(27,18,19,20) 179.7897 calculate D2E/DX2 analytically ! ! D87 D(27,18,19,26) -0.5226 calculate D2E/DX2 analytically ! ! D88 D(17,18,27,4) -42.9208 calculate D2E/DX2 analytically ! ! D89 D(19,18,27,4) 137.7047 calculate D2E/DX2 analytically ! ! D90 D(18,19,20,21) -0.2815 calculate D2E/DX2 analytically ! ! D91 D(18,19,20,25) 179.6663 calculate D2E/DX2 analytically ! ! D92 D(26,19,20,21) -179.9671 calculate D2E/DX2 analytically ! ! D93 D(26,19,20,25) -0.0193 calculate D2E/DX2 analytically ! ! D94 D(19,20,21,22) 0.0556 calculate D2E/DX2 analytically ! ! D95 D(19,20,21,24) -179.7906 calculate D2E/DX2 analytically ! ! D96 D(25,20,21,22) -179.8922 calculate D2E/DX2 analytically ! ! D97 D(25,20,21,24) 0.2616 calculate D2E/DX2 analytically ! ! D98 D(20,21,22,17) 0.0372 calculate D2E/DX2 analytically ! ! D99 D(20,21,22,23) -179.8952 calculate D2E/DX2 analytically ! ! D100 D(24,21,22,17) 179.8844 calculate D2E/DX2 analytically ! ! D101 D(24,21,22,23) -0.048 calculate D2E/DX2 analytically ! ! D102 D(1,28,29,30) 179.5925 calculate D2E/DX2 analytically ! ! D103 D(1,28,29,38) -0.1524 calculate D2E/DX2 analytically ! ! D104 D(33,28,29,30) 0.1841 calculate D2E/DX2 analytically ! ! D105 D(33,28,29,38) -179.5608 calculate D2E/DX2 analytically ! ! D106 D(1,28,33,32) -179.8188 calculate D2E/DX2 analytically ! ! D107 D(1,28,33,34) -0.1545 calculate D2E/DX2 analytically ! ! D108 D(29,28,33,32) -0.3874 calculate D2E/DX2 analytically ! ! D109 D(29,28,33,34) 179.2768 calculate D2E/DX2 analytically ! ! D110 D(28,29,30,31) 0.0229 calculate D2E/DX2 analytically ! ! D111 D(28,29,30,37) -179.9198 calculate D2E/DX2 analytically ! ! D112 D(38,29,30,31) 179.7685 calculate D2E/DX2 analytically ! ! D113 D(38,29,30,37) -0.1741 calculate D2E/DX2 analytically ! ! D114 D(29,30,31,32) -0.0303 calculate D2E/DX2 analytically ! ! D115 D(29,30,31,36) -179.6881 calculate D2E/DX2 analytically ! ! D116 D(37,30,31,32) 179.9121 calculate D2E/DX2 analytically ! ! D117 D(37,30,31,36) 0.2543 calculate D2E/DX2 analytically ! ! D118 D(30,31,32,33) -0.1725 calculate D2E/DX2 analytically ! ! D119 D(30,31,32,35) -179.4269 calculate D2E/DX2 analytically ! ! D120 D(36,31,32,33) 179.4853 calculate D2E/DX2 analytically ! ! D121 D(36,31,32,35) 0.231 calculate D2E/DX2 analytically ! ! D122 D(31,32,33,28) 0.3837 calculate D2E/DX2 analytically ! ! D123 D(31,32,33,34) -179.2848 calculate D2E/DX2 analytically ! ! D124 D(35,32,33,28) 179.6429 calculate D2E/DX2 analytically ! ! D125 D(35,32,33,34) -0.0256 calculate D2E/DX2 analytically ! ! D126 D(28,33,34,5) -34.5385 calculate D2E/DX2 analytically ! ! D127 D(32,33,34,5) 145.1299 calculate D2E/DX2 analytically ! ! D128 D(1,39,40,41) 177.1243 calculate D2E/DX2 analytically ! ! D129 D(1,39,40,49) -3.0631 calculate D2E/DX2 analytically ! ! D130 D(44,39,40,41) 0.626 calculate D2E/DX2 analytically ! ! D131 D(44,39,40,49) -179.5614 calculate D2E/DX2 analytically ! ! D132 D(1,39,44,43) -177.6952 calculate D2E/DX2 analytically ! ! D133 D(1,39,44,45) 2.2117 calculate D2E/DX2 analytically ! ! D134 D(40,39,44,43) -1.0815 calculate D2E/DX2 analytically ! ! D135 D(40,39,44,45) 178.8254 calculate D2E/DX2 analytically ! ! D136 D(39,40,41,42) 0.0351 calculate D2E/DX2 analytically ! ! D137 D(39,40,41,48) 179.84 calculate D2E/DX2 analytically ! ! D138 D(49,40,41,42) -179.7783 calculate D2E/DX2 analytically ! ! D139 D(49,40,41,48) 0.0265 calculate D2E/DX2 analytically ! ! D140 D(40,41,42,43) -0.2488 calculate D2E/DX2 analytically ! ! D141 D(40,41,42,47) 180.0 calculate D2E/DX2 analytically ! ! D142 D(48,41,42,43) 179.9476 calculate D2E/DX2 analytically ! ! D143 D(48,41,42,47) 0.1963 calculate D2E/DX2 analytically ! ! D144 D(41,42,43,44) -0.2097 calculate D2E/DX2 analytically ! ! D145 D(41,42,43,46) -179.5263 calculate D2E/DX2 analytically ! ! D146 D(47,42,43,44) 179.5416 calculate D2E/DX2 analytically ! ! D147 D(47,42,43,46) 0.225 calculate D2E/DX2 analytically ! ! D148 D(42,43,44,39) 0.8795 calculate D2E/DX2 analytically ! ! D149 D(42,43,44,45) -179.0281 calculate D2E/DX2 analytically ! ! D150 D(46,43,44,39) -179.7988 calculate D2E/DX2 analytically ! ! D151 D(46,43,44,45) 0.2936 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000000 -0.000000 0.000000 2 6 0 -0.000000 -0.000000 2.322293 3 17 0 0.834617 -0.000000 4.721897 4 1 0 0.653692 0.858162 2.359783 5 1 0 0.471595 -0.964652 2.419904 6 6 0 -1.426842 0.146458 2.657317 7 6 0 -2.038234 1.410896 2.659174 8 6 0 -3.398553 1.539356 2.934072 9 6 0 -4.169380 0.407445 3.212103 10 6 0 -3.568657 -0.854446 3.217082 11 6 0 -2.211071 -0.984775 2.936142 12 1 0 -1.741924 -1.964369 2.958116 13 1 0 -4.158437 -1.738007 3.445874 14 1 0 -5.228236 0.509287 3.434356 15 1 0 -3.855525 2.525339 2.941582 16 1 0 -1.438398 2.294706 2.460530 17 6 0 -0.180225 1.718115 -0.604062 18 6 0 0.656474 2.702120 -0.044718 19 6 0 0.538123 4.034608 -0.435123 20 6 0 -0.420665 4.405654 -1.381035 21 6 0 -1.255822 3.436906 -1.938333 22 6 0 -1.138831 2.099884 -1.554716 23 1 0 -1.793097 1.355861 -1.996754 24 1 0 -2.001213 3.718612 -2.677008 25 1 0 -0.515720 5.445572 -1.680680 26 1 0 1.191954 4.782687 0.004045 27 1 0 1.410084 2.430071 0.689850 28 6 0 1.642162 -0.566185 -0.581044 29 6 0 2.307653 0.038491 -1.660210 30 6 0 3.561325 -0.423008 -2.060611 31 6 0 4.164017 -1.490318 -1.391539 32 6 0 3.510503 -2.097408 -0.317985 33 6 0 2.258475 -1.636790 0.088957 34 1 0 1.768472 -2.112457 0.933503 35 1 0 3.977869 -2.921875 0.212502 36 1 0 5.142954 -1.844250 -1.702621 37 1 0 4.067574 0.053058 -2.895849 38 1 0 1.848262 0.871063 -2.183548 39 6 0 -1.250737 -1.020955 -0.858450 40 6 0 -0.891374 -2.033353 -1.763061 41 6 0 -1.873008 -2.830301 -2.352361 42 6 0 -3.219985 -2.627373 -2.048203 43 6 0 -3.585189 -1.625710 -1.146275 44 6 0 -2.610128 -0.830752 -0.545290 45 1 0 -2.907005 -0.066354 0.165906 46 1 0 -4.631066 -1.467233 -0.899028 47 1 0 -3.982174 -3.249766 -2.508858 48 1 0 -1.582580 -3.608631 -3.052688 49 1 0 0.152432 -2.197549 -2.009540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 2.322293 0.000000 3 Cl 4.795091 2.540607 0.000000 4 H 2.594674 1.079426 2.519674 0.000000 5 H 2.647431 1.078185 2.522204 1.832874 0.000000 6 C 3.019712 1.472946 3.065638 2.218934 2.212463 7 C 3.635414 2.501702 3.807719 2.764347 3.464061 8 C 4.746426 3.780748 4.846201 4.149038 4.638154 9 C 5.278954 4.282699 5.242659 4.918498 4.903966 10 C 4.880062 3.777041 4.731106 4.636401 4.119621 11 C 3.805200 2.497084 3.665367 3.454775 2.731960 12 H 3.955186 2.701354 3.688934 3.750154 2.487724 13 H 5.673386 4.644965 5.438703 5.574609 4.804985 14 H 6.276036 5.369405 6.218949 5.989449 5.974085 15 H 5.467661 4.650369 5.616431 4.842624 5.583561 16 H 3.659081 2.711784 3.942849 2.539813 3.777981 17 C 1.830107 3.398228 5.687500 3.196766 4.094689 18 C 2.781081 3.651733 5.482136 3.030151 4.421964 19 C 4.093528 4.916400 6.554452 4.232573 5.757448 20 C 4.636162 5.770735 7.630944 5.266181 6.639537 21 C 4.140839 5.616257 7.780805 5.363764 6.430545 22 C 2.850192 4.553861 6.906511 4.480884 5.270907 23 H 3.006756 4.869057 7.340539 5.021344 5.479095 24 H 4.999930 6.544153 8.752931 6.371810 7.350255 25 H 5.722317 6.778202 8.512970 6.223922 7.673367 26 H 4.928982 5.446937 6.727549 4.608810 6.275922 27 H 2.893005 3.249377 4.742764 2.414892 3.924028 28 C 1.831631 3.383286 5.393874 3.413840 3.245719 29 C 2.843069 4.602942 6.550008 4.423550 4.585274 30 C 4.136193 5.663199 7.322315 5.443860 5.469445 31 C 4.636428 5.775173 7.118992 5.648908 5.332673 32 C 4.101691 4.867630 6.079466 4.905834 4.244306 33 C 2.790646 3.573175 5.115720 3.735875 3.012976 34 H 2.908847 3.085240 4.436946 3.478733 2.282265 35 H 4.940238 5.367683 6.225114 5.472628 4.582282 36 H 5.722774 6.786100 7.952198 6.630206 6.292098 37 H 4.993387 6.616417 8.275559 6.318580 6.498002 38 H 2.990435 4.947466 7.033591 4.697768 5.143621 39 C 1.828559 3.567046 6.044115 4.185087 3.703674 40 C 2.835040 4.649644 7.012008 5.267441 4.527361 41 C 4.129452 5.776778 8.086221 6.495636 5.634921 42 C 4.633198 6.030972 8.317280 6.825296 6.029625 43 C 4.100056 5.246663 7.524165 6.035741 5.441702 44 C 2.792894 3.965595 6.348202 4.684485 4.278705 45 H 2.912491 3.620094 5.895862 4.283268 4.159613 46 H 4.940425 5.828933 7.976294 6.629931 6.107786 47 H 5.719532 7.053985 9.276113 7.878451 7.024991 48 H 4.984544 6.664623 8.905573 7.365324 6.415569 49 H 2.981729 4.859756 7.113848 5.355335 4.608890 6 7 8 9 10 6 C 0.000000 7 C 1.404495 0.000000 8 C 2.429897 1.393749 0.000000 9 C 2.810235 2.419593 1.397390 0.000000 10 C 2.429510 2.790202 2.416468 1.397592 0.000000 11 C 1.404438 2.417813 2.789508 2.418555 1.392463 12 H 2.155307 3.401409 3.875705 3.403316 2.153125 13 H 3.410959 3.876822 3.403010 2.158179 1.086677 14 H 3.896926 3.404397 2.158488 1.086712 2.158976 15 H 3.411507 2.150415 1.086758 2.158046 3.403108 16 H 2.157273 1.086454 2.153370 3.403657 3.876536 17 C 3.828936 3.767663 4.786228 5.674004 5.718451 18 C 4.262934 4.029857 5.164151 6.257898 6.414065 19 C 5.342470 4.805846 5.751102 6.972744 7.355753 20 C 5.954950 5.282840 5.975251 7.150906 7.662975 21 C 5.654758 5.084679 5.650869 6.647815 7.095295 22 C 4.651886 4.363542 5.056654 5.896706 6.115732 23 H 4.822569 4.662701 5.188854 5.803310 5.934826 24 H 6.445557 5.813929 6.179477 7.095520 7.622994 25 H 6.908616 6.118088 6.698148 7.916520 8.543929 26 H 5.949165 5.371481 6.338534 7.627469 8.047627 27 H 4.139319 4.099738 5.380789 6.448503 6.477871 28 C 4.518144 5.287076 6.496010 7.007849 6.454571 29 C 5.709566 6.279117 7.478022 8.113416 7.688715 30 C 6.889481 7.549480 8.788494 9.394412 8.881263 31 C 7.094362 7.955705 9.224007 9.707756 9.024299 32 C 6.185850 7.208340 8.457954 8.815692 8.009754 33 C 4.833012 5.861409 7.084105 7.433052 6.659782 34 H 4.276010 5.466531 6.635975 6.841054 5.939888 35 H 6.678525 7.807215 9.039974 9.298369 8.381636 36 H 8.132293 9.010588 10.291018 10.767739 10.053624 37 H 7.812489 8.365578 9.588541 10.260609 9.823620 38 H 5.889425 6.232835 7.359736 8.095678 7.841377 39 C 3.708704 4.348302 5.054852 5.208475 4.691528 40 C 4.957625 5.721390 6.411962 6.438562 5.775768 41 C 5.844403 6.567385 7.026206 6.835173 6.148002 42 C 5.749037 6.313759 6.497429 6.146730 5.566693 43 C 4.718724 5.108374 5.167370 4.844632 4.431027 44 C 3.551309 3.952295 4.283105 4.252341 3.882626 45 H 2.905736 3.025461 3.237695 3.331275 3.220023 46 H 5.051598 5.259963 5.025070 4.541913 4.294949 47 H 6.689800 7.225595 7.273362 6.792616 6.220526 48 H 6.835870 7.617653 8.101903 7.878326 7.130222 49 H 5.456008 6.294186 7.142356 7.261515 6.554998 11 12 13 14 15 11 C 0.000000 12 H 1.086364 0.000000 13 H 2.149283 2.475617 0.000000 14 H 3.403487 4.301181 2.488963 0.000000 15 H 3.876230 4.962365 4.303741 2.488298 0.000000 16 H 3.402679 4.298772 4.963092 4.301038 2.475299 17 C 4.895200 5.356183 6.646271 6.576663 5.170206 18 C 5.540896 6.045283 7.421747 7.179296 5.413629 19 C 6.642116 7.259505 8.393027 7.787918 5.743185 20 C 7.134444 7.819920 8.661094 7.841072 5.832569 21 C 6.650133 7.306523 8.012152 7.294986 5.603836 22 C 5.552713 6.103075 6.989515 6.644101 5.270497 23 H 5.476015 5.964670 6.692462 6.481807 5.477997 24 H 7.326209 8.007380 8.480448 7.619857 6.035804 25 H 8.095593 8.827754 9.547500 8.528676 6.406822 26 H 7.310362 7.928237 9.110012 8.440843 6.261133 27 H 5.460747 5.864408 7.481775 7.435659 5.727653 28 C 5.233853 5.092406 7.157945 8.030096 7.224332 29 C 6.526285 6.460608 8.428425 9.108561 8.083667 30 C 7.655304 7.462430 9.573156 10.407700 9.419361 31 C 7.721796 7.350126 9.629389 10.747190 9.960647 32 C 6.675605 6.191811 8.550347 9.861059 9.287246 33 C 5.339328 4.933819 7.242644 8.476331 7.927281 34 H 4.595540 4.055104 6.448291 7.879196 7.561143 35 H 7.033744 6.416482 8.834914 10.339516 9.923814 36 H 8.737190 8.314952 10.631752 11.810557 11.028806 37 H 8.631952 8.490535 10.540048 11.255742 10.147083 38 H 6.792167 6.882283 8.635859 9.042597 7.844538 39 C 3.914393 3.962003 5.243671 6.048994 5.813894 40 C 4.992357 4.797677 6.155804 7.230943 7.190378 41 C 5.611463 5.382211 6.327386 7.476396 7.787111 42 C 5.344130 5.261888 5.644160 6.627983 7.200855 43 C 4.354896 4.512021 4.629152 5.314132 5.832226 44 C 3.507611 3.783215 4.376044 4.948513 4.997263 45 H 3.000338 3.571598 3.888276 4.049968 3.914197 46 H 4.560447 4.844775 4.378912 4.800153 5.593960 47 H 6.157517 6.046385 6.146162 7.141774 7.941988 48 H 6.568540 6.233679 7.236407 8.504693 8.872607 49 H 5.613976 5.321706 6.968235 8.118778 7.929880 16 17 18 19 20 16 H 0.000000 17 C 3.362614 0.000000 18 C 3.291009 1.407550 0.000000 19 C 3.913911 2.431194 1.393538 0.000000 20 C 4.499944 2.807911 2.418263 1.397032 0.000000 21 C 4.548400 2.427227 2.789724 2.415600 1.395185 22 C 4.031116 1.403003 2.421963 2.794427 2.421260 23 H 4.568874 2.161521 3.409289 3.879299 3.400575 24 H 5.360836 3.408092 3.876274 3.402076 2.156317 25 H 5.284781 3.894304 3.402490 2.157039 1.086395 26 H 4.375285 3.412371 2.148924 1.086272 2.158968 27 H 3.356707 2.170293 1.086982 2.144859 3.397519 28 C 5.189000 2.922268 3.455582 4.733656 5.441914 29 C 6.008652 3.182157 3.525780 4.538835 5.156915 30 C 7.268006 4.550291 4.718942 5.626038 6.295558 31 C 7.781510 5.457710 5.629682 6.677323 7.468728 32 C 7.176520 5.316158 5.590674 6.815453 7.672938 33 C 5.894734 4.205107 4.627139 5.949708 6.771248 34 H 5.660292 4.564516 5.037222 6.416643 7.255010 35 H 7.848713 6.283791 6.536601 7.787421 8.693626 36 H 8.819125 6.498732 6.598987 7.574430 8.373683 37 H 8.001969 5.105733 5.175141 5.862162 6.433043 38 H 5.864840 2.706850 3.057405 3.844668 4.276142 39 C 4.695152 2.951816 4.261561 5.379400 5.514545 40 C 6.072071 3.990303 5.270032 6.373933 6.467481 41 C 7.044040 5.158504 6.506242 7.524383 7.443912 42 C 6.908660 5.496267 6.887988 7.817122 7.598998 43 C 5.743466 4.803013 6.159159 7.038937 6.815180 44 C 4.491813 3.522017 4.837607 5.796149 5.736912 45 H 3.605094 3.348508 4.517432 5.389623 5.345443 46 H 5.969250 5.481189 6.787594 7.563463 7.242279 47 H 7.868085 6.539335 7.938135 8.820179 8.518320 48 H 8.078722 6.027984 7.340765 8.352732 8.268811 49 H 6.533958 4.173542 5.302956 6.439513 6.657758 21 22 23 24 25 21 C 0.000000 22 C 1.395878 0.000000 23 H 2.150075 1.084910 0.000000 24 H 1.086557 2.150237 2.467519 0.000000 25 H 2.156125 3.405549 4.296199 2.486312 0.000000 26 H 3.402289 3.880687 4.965567 4.303094 2.488748 27 H 3.876611 3.412341 4.316496 4.963166 4.292014 28 C 5.124966 3.973649 4.183240 6.002227 6.481272 29 C 4.932031 4.017303 4.320287 5.757039 6.099868 30 C 6.174042 5.358394 5.642543 6.962384 7.155899 31 C 7.345146 6.405964 6.629798 8.172848 8.371984 32 C 7.481445 6.384597 6.547634 8.352850 8.658174 33 C 6.496351 5.310940 5.451732 7.380775 7.809458 34 H 6.941845 5.690998 5.770650 7.826089 8.317168 35 H 8.511857 7.383885 7.515576 9.391206 9.684558 36 H 8.300030 7.418820 7.644346 9.106809 9.228357 37 H 6.380111 5.752808 6.070678 7.093261 7.180699 38 H 4.034726 3.290617 3.678235 4.813574 5.173725 39 C 4.586796 3.199523 2.690566 5.131654 6.559900 40 C 5.485186 4.145876 3.514895 5.928924 7.488806 41 C 6.311119 5.047968 4.202000 6.558209 8.413292 42 C 6.375381 5.188612 4.231408 6.492483 8.521770 43 C 5.628800 4.475661 3.581156 5.780476 7.727241 44 C 4.689096 3.431076 2.748739 5.060802 6.713263 45 H 4.407614 3.283225 2.817905 4.819605 6.285655 46 H 6.043427 5.034874 4.150775 6.080323 8.082941 47 H 7.243623 6.133004 5.125047 7.246432 9.397397 48 H 7.140598 5.918444 5.079911 7.348801 9.219501 49 H 5.808212 4.510228 4.051169 6.331245 7.679315 26 27 28 29 30 26 H 0.000000 27 H 2.460226 0.000000 28 C 5.399579 3.262910 0.000000 29 C 5.149944 3.471033 1.404675 0.000000 30 C 6.080788 4.509206 2.427510 1.394631 0.000000 31 C 7.080353 5.223579 2.805473 2.419820 1.396440 32 C 7.267399 5.091715 2.429927 2.794724 2.417219 33 C 6.508023 4.197642 1.405325 2.422513 2.791295 34 H 6.981352 4.563153 2.168124 3.412424 3.877277 35 H 8.195429 5.955225 3.410941 3.880778 3.403658 36 H 7.901861 6.158576 3.891906 3.403739 2.156301 37 H 6.248838 5.056648 3.409459 2.150427 1.086531 38 H 4.529582 3.298322 2.162447 1.085403 2.150423 39 C 6.355541 4.624585 2.941536 3.798340 4.995866 40 C 7.343114 5.588885 3.157300 3.812727 4.744288 41 C 8.538398 6.906900 4.540948 5.117321 5.950812 42 C 8.864870 7.383239 5.481015 6.149159 7.130606 43 C 8.075388 6.691298 5.363513 6.144858 7.304462 44 C 6.802080 5.321714 4.260662 5.116952 6.367832 45 H 6.351446 5.014370 4.637098 5.526151 6.850100 46 H 8.589797 7.362677 6.345580 7.140898 8.339961 47 H 9.879604 8.459830 6.523129 7.148060 8.068200 48 H 9.351785 7.708992 5.075870 5.511298 6.131245 49 H 7.338857 5.503023 2.630825 3.125202 3.843456 31 32 33 34 35 31 C 0.000000 32 C 1.395764 0.000000 33 C 2.417522 1.394756 0.000000 34 H 3.395808 2.145022 1.086103 0.000000 35 H 2.157997 1.086090 2.150122 2.460983 0.000000 36 H 1.086442 2.155505 3.401913 4.290479 2.487246 37 H 2.157373 3.402971 3.877820 4.963795 4.303500 38 H 3.400900 3.880102 3.409088 4.315525 4.966151 39 C 5.461140 4.911238 3.686652 3.676696 5.665577 40 C 5.098028 4.633451 3.675429 3.788468 5.329338 41 C 6.258147 5.801553 4.945064 4.957074 6.389028 42 C 7.499839 6.969504 5.963408 5.834416 7.550273 43 C 7.754268 7.159428 5.972799 5.764033 7.792699 44 C 6.858586 6.254455 4.975466 4.796012 6.953326 45 H 7.379204 6.748610 5.399479 5.160990 7.453701 46 H 8.808892 8.186567 6.962086 6.687942 8.801434 47 H 8.408595 7.891011 6.949535 6.798032 8.418764 48 H 6.345868 5.975106 5.339644 5.418284 6.484728 49 H 4.120062 3.761386 3.025485 3.358619 4.482866 36 37 38 39 40 36 H 0.000000 37 H 2.485962 0.000000 38 H 4.296418 2.470193 0.000000 39 C 6.501517 5.795596 3.865153 0.000000 40 C 6.037592 5.497953 4.014728 1.404426 0.000000 41 C 7.114646 6.625682 5.251328 2.427494 1.394994 42 C 8.406632 7.811001 6.159910 2.806070 2.420041 43 C 8.748586 8.027705 6.068953 2.428628 2.793427 44 C 7.904231 7.134280 5.045523 1.407902 2.425558 45 H 8.453055 7.617963 5.386209 2.168823 3.413615 46 H 9.814243 9.053448 7.007090 3.409902 3.879735 47 H 9.267871 8.709583 7.147099 3.892581 3.404250 48 H 7.082974 6.734746 5.709092 3.408939 2.149978 49 H 5.012417 4.602077 3.510341 2.162929 1.085008 41 42 43 44 45 41 C 0.000000 42 C 1.395722 0.000000 43 C 2.416040 1.396487 0.000000 44 C 2.794110 2.420438 1.394233 0.000000 45 H 3.879462 3.399861 2.147869 1.085468 0.000000 46 H 3.402501 2.158165 1.086326 2.148123 2.463521 47 H 2.156158 1.086511 2.156800 3.404370 4.294701 48 H 1.086556 2.157071 3.402474 3.880659 4.966002 49 H 2.149491 3.399918 3.878406 3.412315 4.316794 46 47 48 49 46 H 0.000000 47 H 2.487978 0.000000 48 H 4.303150 2.486481 0.000000 49 H 4.964720 4.295514 2.467707 0.000000 Stoichiometry C25H22ClP Framework group C1[X(C25H22ClP)] Deg. of freedom 141 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 0.574053 0.005951 -0.043262 2 6 0 -0.974438 -1.626595 -0.617729 3 17 0 -1.957829 -3.870174 -1.291512 4 1 0 -0.600088 -2.300783 0.137582 5 1 0 -0.597085 -1.771655 -1.617252 6 6 0 -2.266315 -0.946572 -0.422302 7 6 0 -2.842495 -0.852192 0.855084 8 6 0 -4.043376 -0.169828 1.041639 9 6 0 -4.687982 0.428251 -0.044401 10 6 0 -4.124491 0.335552 -1.319998 11 6 0 -2.921418 -0.340280 -1.506598 12 1 0 -2.493983 -0.426847 -2.501582 13 1 0 -4.626700 0.786186 -2.171808 14 1 0 -5.628432 0.953120 0.100547 15 1 0 -4.482098 -0.113686 2.034319 16 1 0 -2.352982 -1.330788 1.698710 17 6 0 0.676250 0.126717 1.779994 18 6 0 0.825582 -1.067454 2.509961 19 6 0 0.868609 -1.042969 3.902619 20 6 0 0.754785 0.169913 4.586474 21 6 0 0.603742 1.357852 3.870563 22 6 0 0.564678 1.340166 2.475344 23 1 0 0.448531 2.270954 1.930209 24 1 0 0.518107 2.304767 4.396515 25 1 0 0.783016 0.187273 5.672363 26 1 0 0.985953 -1.972453 4.452416 27 1 0 0.919087 -2.019349 1.993547 28 6 0 2.229964 -0.541136 -0.603197 29 6 0 3.382314 -0.375628 0.182811 30 6 0 4.620539 -0.816425 -0.283549 31 6 0 4.723709 -1.425317 -1.536008 32 6 0 3.584186 -1.594274 -2.324106 33 6 0 2.342900 -1.158953 -1.860370 34 1 0 1.464080 -1.308420 -2.480817 35 1 0 3.656115 -2.075422 -3.295143 36 1 0 5.688908 -1.772210 -1.894356 37 1 0 5.505117 -0.684437 0.333419 38 1 0 3.310721 0.093176 1.159129 39 6 0 0.321855 1.695671 -0.695082 40 6 0 1.289215 2.341806 -1.481935 41 6 0 1.034545 3.607536 -2.010215 42 6 0 -0.183246 4.242049 -1.760382 43 6 0 -1.152086 3.604345 -0.982654 44 6 0 -0.909870 2.335278 -0.458552 45 1 0 -1.677927 1.844649 0.131035 46 1 0 -2.105131 4.089008 -0.790531 47 1 0 -0.378570 5.227886 -2.173274 48 1 0 1.791948 4.098263 -2.615303 49 1 0 2.240775 1.859397 -1.679563 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1753002 0.1380085 0.1311473 Standard basis: 6-31G(d) (6D, 7F) There are 457 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 892 primitive gaussians, 457 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2647.8122681163 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 457 RedAO= T EigKep= 4.71D-04 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134264/Gau-1819457.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1767.41464081 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 457 NBasis= 457 NAE= 102 NBE= 102 NFC= 0 NFV= 0 NROrb= 457 NOA= 102 NOB= 102 NVA= 355 NVB= 355 **** Warning!!: The largest alpha MO coefficient is 0.10071845D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 50 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111111111 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 3.62D-14 1.00D-09 XBig12= 6.32D+02 1.69D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 3.62D-14 1.00D-09 XBig12= 1.02D+02 1.66D+00. 147 vectors produced by pass 2 Test12= 3.62D-14 1.00D-09 XBig12= 2.00D+00 2.07D-01. 147 vectors produced by pass 3 Test12= 3.62D-14 1.00D-09 XBig12= 1.30D-02 1.33D-02. 147 vectors produced by pass 4 Test12= 3.62D-14 1.00D-09 XBig12= 1.53D-05 4.98D-04. 129 vectors produced by pass 5 Test12= 3.62D-14 1.00D-09 XBig12= 1.65D-08 1.73D-05. 11 vectors produced by pass 6 Test12= 3.62D-14 1.00D-09 XBig12= 1.39D-11 4.41D-07. 3 vectors produced by pass 7 Test12= 3.62D-14 1.00D-09 XBig12= 1.27D-14 1.41D-08. 1 vectors produced by pass 8 Test12= 3.62D-14 1.00D-09 XBig12= 6.25D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 879 with 150 vectors. Isotropic polarizability for W= 0.000000 323.52 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.39413 -77.14131 -10.23484 -10.22935 -10.22840 Alpha occ. eigenvalues -- -10.22796 -10.22077 -10.22058 -10.22017 -10.21923 Alpha occ. eigenvalues -- -10.21806 -10.21692 -10.21672 -10.21628 -10.21537 Alpha occ. eigenvalues -- -10.21529 -10.21514 -10.21491 -10.21449 -10.21341 Alpha occ. eigenvalues -- -10.21275 -10.20136 -10.18979 -10.18924 -10.18833 Alpha occ. eigenvalues -- -10.18809 -10.18744 -9.30781 -7.06823 -7.06426 Alpha occ. eigenvalues -- -7.06413 -6.60785 -4.77013 -4.77002 -4.76715 Alpha occ. eigenvalues -- -0.88563 -0.87664 -0.87526 -0.85539 -0.80192 Alpha occ. eigenvalues -- -0.77452 -0.77217 -0.77189 -0.76861 -0.76600 Alpha occ. eigenvalues -- -0.76569 -0.74255 -0.69293 -0.67422 -0.64139 Alpha occ. eigenvalues -- -0.63307 -0.63143 -0.62628 -0.62058 -0.61997 Alpha occ. eigenvalues -- -0.60390 -0.58689 -0.57769 -0.54220 -0.54084 Alpha occ. eigenvalues -- -0.52036 -0.51118 -0.48322 -0.48166 -0.47423 Alpha occ. eigenvalues -- -0.47260 -0.47207 -0.46690 -0.46564 -0.45998 Alpha occ. eigenvalues -- -0.44591 -0.44585 -0.44444 -0.43436 -0.43271 Alpha occ. eigenvalues -- -0.41907 -0.41638 -0.40488 -0.40208 -0.39118 Alpha occ. eigenvalues -- -0.38847 -0.38662 -0.37550 -0.37005 -0.36966 Alpha occ. eigenvalues -- -0.36772 -0.35267 -0.35237 -0.34789 -0.33919 Alpha occ. eigenvalues -- -0.33064 -0.28383 -0.28115 -0.27963 -0.27638 Alpha occ. eigenvalues -- -0.27351 -0.27239 -0.24778 -0.23431 -0.18467 Alpha occ. eigenvalues -- -0.18434 -0.18162 Alpha virt. eigenvalues -- -0.06012 -0.04785 -0.04543 -0.03408 -0.02236 Alpha virt. eigenvalues -- -0.02064 -0.01491 0.00240 0.03055 0.05085 Alpha virt. eigenvalues -- 0.05695 0.07017 0.08784 0.08824 0.09524 Alpha virt. eigenvalues -- 0.10481 0.11396 0.11494 0.12369 0.12587 Alpha virt. eigenvalues -- 0.13048 0.13331 0.13904 0.14271 0.14624 Alpha virt. eigenvalues -- 0.14794 0.16123 0.16396 0.16525 0.16847 Alpha virt. eigenvalues -- 0.16982 0.17149 0.18007 0.18207 0.18662 Alpha virt. eigenvalues -- 0.18900 0.21516 0.22433 0.23073 0.24987 Alpha virt. eigenvalues -- 0.25742 0.26562 0.27480 0.28025 0.28079 Alpha virt. eigenvalues -- 0.28417 0.28484 0.29070 0.30307 0.30564 Alpha virt. eigenvalues -- 0.30764 0.31666 0.32909 0.34552 0.35608 Alpha virt. eigenvalues -- 0.36304 0.37081 0.38241 0.41172 0.42932 Alpha virt. eigenvalues -- 0.43991 0.46188 0.47407 0.49151 0.49729 Alpha virt. eigenvalues -- 0.50312 0.50583 0.50826 0.51254 0.51438 Alpha virt. eigenvalues -- 0.51835 0.52287 0.52711 0.53307 0.53816 Alpha virt. eigenvalues -- 0.53942 0.54380 0.54855 0.55321 0.55558 Alpha virt. eigenvalues -- 0.55743 0.56188 0.56822 0.57068 0.57209 Alpha virt. eigenvalues -- 0.57359 0.57749 0.58117 0.58319 0.58457 Alpha virt. eigenvalues -- 0.58714 0.58841 0.59082 0.59167 0.59744 Alpha virt. eigenvalues -- 0.59907 0.60011 0.60628 0.60924 0.61272 Alpha virt. eigenvalues -- 0.61712 0.61953 0.62881 0.63452 0.64331 Alpha virt. eigenvalues -- 0.65636 0.65897 0.67665 0.68200 0.68381 Alpha virt. eigenvalues -- 0.69280 0.69828 0.71787 0.72423 0.73215 Alpha virt. eigenvalues -- 0.76143 0.77349 0.78072 0.78692 0.79886 Alpha virt. eigenvalues -- 0.80824 0.80905 0.81354 0.81831 0.82142 Alpha virt. eigenvalues -- 0.82430 0.82606 0.82781 0.82912 0.83337 Alpha virt. eigenvalues -- 0.83741 0.84190 0.84373 0.84567 0.85107 Alpha virt. eigenvalues -- 0.85432 0.86379 0.87132 0.87951 0.88239 Alpha virt. eigenvalues -- 0.88683 0.89303 0.89789 0.90564 0.90683 Alpha virt. eigenvalues -- 0.92539 0.92626 0.93182 0.93406 0.93805 Alpha virt. eigenvalues -- 0.94025 0.94858 0.95199 0.96772 0.97767 Alpha virt. eigenvalues -- 0.98679 0.99529 1.00624 1.01259 1.01818 Alpha virt. eigenvalues -- 1.02069 1.02900 1.03557 1.04066 1.04854 Alpha virt. eigenvalues -- 1.06296 1.07553 1.08436 1.09388 1.09803 Alpha virt. eigenvalues -- 1.10839 1.11814 1.12389 1.13136 1.13960 Alpha virt. eigenvalues -- 1.14401 1.15344 1.15877 1.16913 1.17424 Alpha virt. eigenvalues -- 1.18563 1.19040 1.22469 1.23167 1.23802 Alpha virt. eigenvalues -- 1.24200 1.25424 1.26411 1.27139 1.28307 Alpha virt. eigenvalues -- 1.29707 1.30857 1.34095 1.35882 1.37256 Alpha virt. eigenvalues -- 1.39479 1.41147 1.42073 1.42562 1.43222 Alpha virt. eigenvalues -- 1.43769 1.44307 1.44699 1.45086 1.45523 Alpha virt. eigenvalues -- 1.45977 1.46065 1.46431 1.46999 1.47189 Alpha virt. eigenvalues -- 1.47722 1.48602 1.48673 1.48743 1.48969 Alpha virt. eigenvalues -- 1.49436 1.50029 1.50286 1.51756 1.53545 Alpha virt. eigenvalues -- 1.62055 1.62365 1.64445 1.74086 1.75353 Alpha virt. eigenvalues -- 1.75668 1.77098 1.78344 1.79247 1.79460 Alpha virt. eigenvalues -- 1.79796 1.82437 1.83490 1.83945 1.84211 Alpha virt. eigenvalues -- 1.84884 1.87548 1.88489 1.89271 1.90582 Alpha virt. eigenvalues -- 1.93118 1.94447 1.95276 1.95689 1.96050 Alpha virt. eigenvalues -- 1.97103 1.97849 1.98375 1.98708 2.02956 Alpha virt. eigenvalues -- 2.04952 2.05239 2.05489 2.07106 2.07732 Alpha virt. eigenvalues -- 2.08196 2.10432 2.11750 2.12009 2.12241 Alpha virt. eigenvalues -- 2.12459 2.12787 2.13101 2.13136 2.13399 Alpha virt. eigenvalues -- 2.13947 2.14072 2.14466 2.14641 2.15775 Alpha virt. eigenvalues -- 2.16000 2.17797 2.20884 2.23078 2.26795 Alpha virt. eigenvalues -- 2.26839 2.27016 2.28570 2.28733 2.28792 Alpha virt. eigenvalues -- 2.29409 2.29809 2.30178 2.30388 2.31967 Alpha virt. eigenvalues -- 2.36122 2.37710 2.42888 2.51725 2.52888 Alpha virt. eigenvalues -- 2.53443 2.55489 2.55917 2.56616 2.58088 Alpha virt. eigenvalues -- 2.59747 2.62063 2.62077 2.62214 2.63300 Alpha virt. eigenvalues -- 2.65396 2.65470 2.65532 2.67530 2.68405 Alpha virt. eigenvalues -- 2.68749 2.71035 2.71596 2.72519 2.72635 Alpha virt. eigenvalues -- 2.73402 2.73726 2.74044 2.74993 2.75074 Alpha virt. eigenvalues -- 2.76187 2.78429 2.78880 2.80506 2.89144 Alpha virt. eigenvalues -- 3.00035 3.01192 3.01555 3.07014 3.32353 Alpha virt. eigenvalues -- 3.36100 3.36468 3.41254 3.58799 4.06703 Alpha virt. eigenvalues -- 4.06785 4.07227 4.08899 4.09868 4.10145 Alpha virt. eigenvalues -- 4.11773 4.14088 4.15950 4.18005 4.20381 Alpha virt. eigenvalues -- 4.22376 4.28388 4.30085 4.31814 4.32772 Alpha virt. eigenvalues -- 4.34920 4.35608 4.36909 4.37647 4.40534 Alpha virt. eigenvalues -- 4.45536 4.64686 4.65158 4.65557 4.71712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.912722 0.101951 0.010480 -0.035568 -0.036619 -0.024381 2 C 0.101951 5.406485 0.047931 0.360720 0.361195 0.321289 3 Cl 0.010480 0.047931 17.618110 -0.011257 -0.012977 -0.013762 4 H -0.035568 0.360720 -0.011257 0.479076 -0.020816 -0.022172 5 H -0.036619 0.361195 -0.012977 -0.020816 0.482308 -0.021061 6 C -0.024381 0.321289 -0.013762 -0.022172 -0.021061 4.592371 7 C -0.002499 -0.058218 -0.004426 -0.002621 0.004254 0.527052 8 C -0.000233 0.006771 -0.000184 0.000056 -0.000140 -0.017694 9 C -0.000257 0.000431 0.000116 0.000004 0.000007 -0.034645 10 C -0.000283 0.006749 -0.000281 -0.000132 0.000039 -0.017602 11 C -0.004561 -0.053491 -0.004980 0.003501 -0.003156 0.540633 12 H 0.000337 -0.010138 0.000635 0.000024 0.005408 -0.039891 13 H -0.000006 -0.000189 -0.000002 0.000002 -0.000005 0.003701 14 H -0.000001 0.000007 0.000000 -0.000000 -0.000000 0.000667 15 H -0.000000 -0.000188 0.000000 -0.000004 0.000002 0.003595 16 H -0.000752 -0.009620 -0.000086 0.004673 0.000096 -0.042167 17 C 0.274932 -0.011741 -0.000001 -0.000850 0.000581 -0.001781 18 C -0.043172 -0.001546 -0.000082 0.002379 0.000103 -0.000150 19 C 0.003290 0.000062 -0.000001 0.000001 0.000000 -0.000001 20 C -0.000076 -0.000001 0.000000 -0.000001 -0.000000 0.000002 21 C 0.005518 -0.000005 -0.000000 0.000001 0.000000 0.000004 22 C -0.037015 -0.000063 0.000000 -0.000026 -0.000005 -0.000029 23 H -0.010565 0.000020 0.000000 -0.000003 -0.000001 -0.000011 24 H -0.000201 0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H 0.000021 0.000000 0.000000 -0.000000 -0.000000 0.000000 26 H -0.000202 0.000000 0.000000 -0.000002 -0.000000 0.000000 27 H -0.001089 -0.000347 0.000018 0.002677 -0.000029 0.000056 28 C 0.280802 -0.013454 0.000069 0.000007 -0.000723 0.000808 29 C -0.032428 -0.000002 0.000002 -0.000042 -0.000043 -0.000005 30 C 0.004472 -0.000007 -0.000000 0.000004 0.000001 0.000000 31 C 0.000011 -0.000002 0.000000 -0.000001 0.000000 -0.000000 32 C 0.003308 0.000117 -0.000004 -0.000004 0.000009 -0.000000 33 C -0.038139 -0.001137 -0.000139 0.000281 0.001374 0.000173 34 H -0.000778 0.000720 0.000027 -0.000124 0.003967 -0.000009 35 H -0.000198 -0.000000 0.000000 -0.000000 -0.000001 -0.000000 36 H 0.000019 0.000000 0.000000 -0.000000 -0.000000 -0.000000 37 H -0.000209 0.000000 0.000000 -0.000000 -0.000000 -0.000000 38 H -0.008047 0.000013 0.000000 -0.000010 -0.000002 -0.000001 39 C 0.282180 -0.006882 -0.000028 0.000496 0.000247 -0.003111 40 C -0.036239 -0.000054 -0.000000 -0.000002 0.000012 -0.000091 41 C 0.005627 -0.000005 -0.000000 0.000000 0.000001 0.000004 42 C -0.000186 0.000001 0.000000 -0.000000 -0.000000 -0.000005 43 C 0.003223 -0.000000 -0.000000 0.000000 0.000003 0.000078 44 C -0.042040 -0.000919 -0.000005 0.000048 0.000096 0.000773 45 H -0.001535 -0.000616 0.000005 -0.000012 -0.000000 -0.000671 46 H -0.000217 0.000000 -0.000000 -0.000000 -0.000000 -0.000007 47 H 0.000022 -0.000000 0.000000 0.000000 -0.000000 0.000000 48 H -0.000200 0.000000 0.000000 -0.000000 -0.000000 -0.000000 49 H -0.010447 0.000011 0.000000 -0.000001 -0.000009 -0.000002 7 8 9 10 11 12 1 P -0.002499 -0.000233 -0.000257 -0.000283 -0.004561 0.000337 2 C -0.058218 0.006771 0.000431 0.006749 -0.053491 -0.010138 3 Cl -0.004426 -0.000184 0.000116 -0.000281 -0.004980 0.000635 4 H -0.002621 0.000056 0.000004 -0.000132 0.003501 0.000024 5 H 0.004254 -0.000140 0.000007 0.000039 -0.003156 0.005408 6 C 0.527052 -0.017694 -0.034645 -0.017602 0.540633 -0.039891 7 C 4.980461 0.524078 -0.036064 -0.045896 -0.043462 0.006112 8 C 0.524078 4.866733 0.544395 -0.026458 -0.045688 0.000316 9 C -0.036064 0.544395 4.867620 0.543915 -0.035622 0.004722 10 C -0.045896 -0.026458 0.543915 4.863881 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-0.000003 0.000000 -0.000000 -0.000000 22 C -0.000341 -0.003669 0.000782 -0.000005 -0.000000 0.000000 23 H 0.000864 0.005931 -0.000516 0.000010 0.000000 -0.000001 24 H -0.000000 0.000005 0.000001 -0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000002 -0.000000 0.000000 -0.000000 28 C -0.000067 0.001402 0.000054 0.000000 0.000000 0.000004 29 C -0.000001 -0.000027 -0.000000 0.000000 0.000000 0.000002 30 C -0.000000 0.000001 0.000000 0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 32 C -0.000000 0.000001 0.000000 0.000000 0.000000 -0.000000 33 C -0.000002 0.000056 0.000000 0.000000 0.000000 0.000002 34 H 0.000001 -0.000026 -0.000001 -0.000000 0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H 0.000000 -0.000011 -0.000000 -0.000000 0.000000 0.000000 39 C -0.026770 0.493546 -0.051494 0.004675 0.000575 0.004706 40 C -0.047376 -0.018388 0.004998 0.000734 0.004829 -0.041753 41 C -0.026849 -0.044273 0.000311 0.004412 -0.042165 0.361291 42 C 0.541520 -0.029180 0.004575 -0.042658 0.360371 -0.042301 43 C 4.877214 0.521198 -0.038859 0.360672 -0.042310 0.004481 44 C 0.521198 4.954302 0.357115 -0.039583 0.004883 0.000661 45 H -0.038859 0.357115 0.546267 -0.005345 -0.000157 0.000014 46 H 0.360672 -0.039583 -0.005345 0.576253 -0.005389 -0.000173 47 H -0.042310 0.004883 -0.000157 -0.005389 0.581246 -0.005438 48 H 0.004481 0.000661 0.000014 -0.000173 -0.005438 0.580948 49 H 0.000250 0.005344 -0.000130 0.000016 -0.000167 -0.005239 49 1 P -0.010447 2 C 0.000011 3 Cl 0.000000 4 H -0.000001 5 H -0.000009 6 C -0.000002 7 C -0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C -0.000001 12 H -0.000000 13 H 0.000000 14 H -0.000000 15 H 0.000000 16 H -0.000000 17 C 0.000026 18 C -0.000001 19 C 0.000000 20 C -0.000000 21 C 0.000000 22 C -0.000003 23 H -0.000007 24 H 0.000000 25 H 0.000000 26 H -0.000000 27 H -0.000000 28 C 0.006321 29 C 0.001501 30 C 0.000216 31 C -0.000016 32 C 0.000334 33 C 0.001643 34 H -0.000101 35 H 0.000001 36 H -0.000000 37 H 0.000001 38 H -0.000024 39 C -0.052901 40 C 0.364006 41 C -0.041995 42 C 0.004635 43 C 0.000250 44 C 0.005344 45 H -0.000130 46 H 0.000016 47 H -0.000167 48 H -0.005239 49 H 0.569823 Mulliken charges: 1 1 P 0.479221 2 C -0.445847 3 Cl -0.629179 4 H 0.239696 5 H 0.235885 6 C 0.248043 7 C -0.171511 8 C -0.131014 9 C -0.133313 10 C -0.129157 11 C -0.155895 12 H 0.139618 13 H 0.132480 14 H 0.130260 15 H 0.132124 16 H 0.139423 17 C -0.085947 18 C -0.172676 19 C -0.121963 20 C -0.127125 21 C -0.120446 22 C -0.164897 23 H 0.156566 24 H 0.143920 25 H 0.145556 26 H 0.150754 27 H 0.165653 28 C -0.105008 29 C -0.156243 30 C -0.121546 31 C -0.125400 32 C -0.119607 33 C -0.159610 34 H 0.161792 35 H 0.152740 36 H 0.147074 37 H 0.144771 38 H 0.157172 39 C -0.087789 40 C -0.163681 41 C -0.121137 42 C -0.126087 43 C -0.126790 44 C -0.167079 45 H 0.176151 46 H 0.146440 47 H 0.143700 48 H 0.142996 49 H 0.156915 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.479221 2 C 0.029734 3 Cl -0.629179 6 C 0.248043 7 C -0.032089 8 C 0.001110 9 C -0.003054 10 C 0.003323 11 C -0.016277 17 C -0.085947 18 C -0.007024 19 C 0.028790 20 C 0.018430 21 C 0.023475 22 C -0.008330 28 C -0.105008 29 C 0.000930 30 C 0.023225 31 C 0.021675 32 C 0.033132 33 C 0.002181 39 C -0.087789 40 C -0.006766 41 C 0.021859 42 C 0.017613 43 C 0.019650 44 C 0.009072 APT charges: 1 1 P 0.741042 2 C 1.217951 3 Cl -0.968994 4 H -0.036972 5 H -0.033396 6 C -0.042336 7 C -0.064153 8 C -0.007357 9 C -0.022922 10 C 0.002485 11 C -0.053210 12 H 0.026621 13 H 0.011812 14 H 0.010322 15 H 0.011035 16 H 0.024775 17 C -0.249686 18 C -0.066979 19 C -0.012002 20 C -0.003442 21 C 0.018285 22 C -0.080135 23 H 0.047173 24 H 0.011372 25 H 0.019455 26 H 0.020408 27 H 0.047153 28 C -0.291605 29 C -0.067844 30 C -0.015019 31 C 0.011055 32 C -0.021737 33 C -0.038695 34 H 0.044260 35 H 0.021350 36 H 0.019658 37 H 0.008571 38 H 0.048132 39 C -0.291286 40 C -0.060930 41 C 0.002002 42 C -0.004189 43 C -0.023780 44 C -0.047631 45 H 0.052494 46 H 0.019052 47 H 0.016381 48 H 0.009474 49 H 0.041984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.741042 2 C 1.147583 3 Cl -0.968994 6 C -0.042336 7 C -0.039378 8 C 0.003678 9 C -0.012600 10 C 0.014296 11 C -0.026589 17 C -0.249686 18 C -0.019826 19 C 0.008405 20 C 0.016013 21 C 0.029657 22 C -0.032962 28 C -0.291605 29 C -0.019712 30 C -0.006448 31 C 0.030714 32 C -0.000387 33 C 0.005565 39 C -0.291286 40 C -0.018946 41 C 0.011475 42 C 0.012192 43 C -0.004728 44 C 0.004863 Electronic spatial extent (au): = 10404.8325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.6505 Y= 10.3573 Z= 3.4247 Tot= 12.7762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.4562 YY= -199.5995 ZZ= -152.5878 XY= -29.5269 XZ= -10.1544 YZ= -16.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.4249 YY= -28.7183 ZZ= 18.2934 XY= -29.5269 XZ= -10.1544 YZ= -16.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.6892 YYY= 218.3955 ZZZ= 56.1992 XYY= 87.3521 XXY= 45.6787 XXZ= -8.9863 XZZ= 26.8711 YZZ= 12.6052 YYZ= 41.2302 XYZ= 38.5276 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5746.0243 YYYY= -4629.7651 ZZZZ= -3376.4418 XXXY= -332.7053 XXXZ= -139.1053 YYYX= -377.1913 YYYZ= -352.8073 ZZZX= -6.8126 ZZZY= 2.7055 XXYY= -1907.5531 XXZZ= -1628.4182 YYZZ= -1280.6927 XXYZ= -31.4480 YYXZ= -140.7794 ZZXY= -73.4788 N-N= 2.647812268116D+03 E-N=-9.435149247637D+03 KE= 1.755136172719D+03 Exact polarizability: 336.432 -7.419 332.196 -4.495 12.454 301.924 Approx polarizability: 507.222 -7.103 582.498 -4.302 41.563 501.654 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 --- -338.7666 -0.0017 0.0020 0.0024 1.9520 3.3430 Low frequencies --- 5.2601 10.7890 22.0935 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 213.5243463 258.0529998 600.6235598 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 -- -338.7666 10.7348 22.0684 Red. masses -- 11.2132 6.5022 4.5929 Frc consts -- 0.7582 0.0004 0.0013 IR Inten -- 851.2804 2.2518 1.6217 Atom AN X Y Z X Y Z X Y Z 1 15 -0.06 -0.07 -0.01 -0.00 -0.00 0.02 0.00 -0.00 -0.03 2 6 0.49 0.70 0.20 0.01 -0.02 0.07 -0.01 0.00 0.01 3 17 -0.01 -0.09 -0.03 0.01 -0.07 0.23 -0.05 -0.01 0.11 4 1 -0.02 0.04 -0.10 -0.03 0.03 0.14 -0.01 0.02 0.02 5 1 -0.02 0.05 0.07 0.05 -0.11 0.10 -0.04 -0.03 0.00 6 6 0.11 0.15 0.05 0.01 0.00 -0.04 -0.00 0.02 0.01 7 6 0.04 0.06 0.02 -0.05 0.09 -0.07 0.02 0.05 0.02 8 6 -0.01 -0.02 -0.00 -0.05 0.12 -0.17 0.03 0.08 0.02 9 6 -0.01 -0.02 -0.01 0.00 0.06 -0.24 0.02 0.06 0.02 10 6 -0.00 -0.03 -0.00 0.06 -0.03 -0.21 0.00 0.03 0.01 11 6 0.05 0.04 0.02 0.07 -0.06 -0.11 -0.01 0.01 0.01 12 1 0.07 0.06 0.03 0.11 -0.12 -0.08 -0.02 -0.02 0.00 13 1 -0.02 -0.08 -0.02 0.11 -0.08 -0.26 -0.00 0.01 0.01 14 1 -0.03 -0.05 -0.02 0.00 0.08 -0.32 0.03 0.08 0.02 15 1 -0.04 -0.06 -0.01 -0.10 0.18 -0.20 0.05 0.10 0.02 16 1 0.05 0.09 0.03 -0.10 0.13 -0.02 0.02 0.06 0.02 17 6 -0.07 -0.05 -0.01 0.02 -0.02 0.02 -0.01 -0.04 -0.03 18 6 -0.03 -0.03 -0.00 0.04 -0.02 0.00 0.11 -0.05 -0.07 19 6 0.00 -0.01 -0.00 0.05 -0.03 0.00 0.08 -0.09 -0.07 20 6 0.01 0.00 -0.02 0.05 -0.04 0.01 -0.07 -0.12 -0.03 21 6 0.01 -0.00 -0.03 0.04 -0.03 0.03 -0.19 -0.12 0.01 22 6 -0.02 -0.02 -0.04 0.03 -0.02 0.03 -0.16 -0.07 0.01 23 1 -0.04 -0.03 -0.04 0.02 -0.02 0.03 -0.25 -0.07 0.04 24 1 0.02 0.00 -0.05 0.04 -0.04 0.03 -0.30 -0.14 0.04 25 1 0.02 0.02 -0.02 0.06 -0.05 0.01 -0.09 -0.16 -0.03 26 1 0.01 0.00 0.00 0.06 -0.04 -0.00 0.17 -0.09 -0.10 27 1 -0.05 -0.04 0.02 0.04 -0.02 -0.00 0.22 -0.02 -0.10 28 6 -0.06 -0.07 -0.01 -0.01 0.01 -0.03 0.01 0.01 -0.02 29 6 -0.06 -0.02 -0.00 -0.01 -0.08 -0.02 0.03 0.17 -0.07 30 6 -0.04 0.02 0.00 -0.02 -0.07 -0.06 0.04 0.20 -0.05 31 6 -0.02 0.02 0.01 -0.04 0.02 -0.10 0.04 0.06 0.01 32 6 -0.01 -0.00 -0.01 -0.05 0.11 -0.11 0.03 -0.10 0.06 33 6 -0.02 -0.04 -0.02 -0.03 0.10 -0.07 0.02 -0.12 0.05 34 1 -0.01 -0.08 -0.03 -0.04 0.17 -0.08 0.01 -0.25 0.09 35 1 0.01 -0.00 -0.00 -0.06 0.18 -0.15 0.03 -0.20 0.11 36 1 -0.01 0.03 0.02 -0.05 0.02 -0.13 0.05 0.09 0.02 37 1 -0.05 0.04 0.01 -0.01 -0.14 -0.05 0.05 0.32 -0.09 38 1 -0.08 -0.03 0.00 0.01 -0.15 0.02 0.02 0.27 -0.12 39 6 -0.07 -0.07 -0.04 -0.02 0.01 0.04 0.01 0.01 -0.02 40 6 -0.03 -0.06 -0.00 -0.01 0.04 0.08 0.03 0.01 -0.00 41 6 0.00 -0.04 0.03 -0.01 0.05 0.10 0.04 0.01 0.00 42 6 0.01 -0.02 0.02 -0.03 0.03 0.09 0.04 0.02 -0.01 43 6 -0.00 -0.01 0.01 -0.03 -0.00 0.06 0.02 0.01 -0.03 44 6 -0.04 -0.02 -0.01 -0.03 -0.01 0.03 0.01 0.01 -0.03 45 1 -0.06 -0.01 -0.02 -0.03 -0.04 0.00 -0.00 0.01 -0.05 46 1 0.01 0.01 0.01 -0.04 -0.02 0.05 0.02 0.02 -0.04 47 1 0.03 -0.01 0.02 -0.03 0.04 0.11 0.05 0.02 -0.01 48 1 0.02 -0.04 0.04 -0.01 0.07 0.13 0.05 0.01 0.02 49 1 -0.04 -0.07 -0.01 0.00 0.06 0.08 0.03 0.01 0.01 4 5 6 A A A Frequencies -- 23.3373 34.2750 40.8507 Red. masses -- 4.9147 5.0305 4.8899 Frc consts -- 0.0016 0.0035 0.0048 IR Inten -- 0.7226 0.3500 0.9855 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.04 0.03 0.03 -0.01 -0.02 0.01 -0.00 0.06 2 6 -0.01 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.00 0.03 3 17 -0.07 0.02 -0.04 -0.04 0.00 0.08 0.00 0.06 -0.12 4 1 -0.05 -0.03 0.01 0.04 -0.01 -0.01 -0.01 -0.00 0.04 5 1 0.01 -0.03 0.01 0.01 -0.02 -0.01 0.04 0.02 0.04 6 6 0.00 0.02 -0.03 0.05 0.01 0.02 0.02 0.02 0.01 7 6 -0.03 0.03 -0.04 0.08 0.02 0.04 0.02 0.07 0.01 8 6 -0.01 0.07 -0.07 0.10 0.05 0.07 0.03 0.10 -0.01 9 6 0.04 0.10 -0.09 0.10 0.08 0.09 0.04 0.07 -0.03 10 6 0.07 0.09 -0.07 0.06 0.07 0.08 0.03 0.01 -0.03 11 6 0.05 0.05 -0.04 0.04 0.04 0.04 0.02 -0.02 -0.01 12 1 0.08 0.04 -0.03 0.01 0.04 0.03 0.01 -0.06 -0.01 13 1 0.11 0.11 -0.08 0.06 0.10 0.09 0.04 -0.02 -0.05 14 1 0.06 0.13 -0.11 0.12 0.11 0.12 0.05 0.09 -0.05 15 1 -0.03 0.08 -0.08 0.13 0.06 0.08 0.04 0.14 -0.01 16 1 -0.07 0.01 -0.03 0.08 -0.01 0.02 0.02 0.10 0.02 17 6 0.02 -0.03 0.02 -0.02 -0.03 -0.02 0.04 0.01 0.06 18 6 -0.04 -0.04 0.03 -0.08 -0.04 -0.03 0.22 0.03 0.05 19 6 -0.00 -0.03 0.03 -0.15 -0.06 -0.02 0.23 0.03 0.05 20 6 0.10 -0.02 0.02 -0.16 -0.06 -0.02 0.04 0.01 0.06 21 6 0.16 -0.01 0.02 -0.11 -0.05 -0.01 -0.15 -0.01 0.06 22 6 0.12 -0.02 0.02 -0.03 -0.04 -0.01 -0.15 -0.01 0.06 23 1 0.17 -0.01 0.02 0.01 -0.03 -0.01 -0.30 -0.02 0.07 24 1 0.24 -0.00 0.01 -0.12 -0.06 -0.00 -0.30 -0.02 0.07 25 1 0.13 -0.01 0.02 -0.22 -0.08 -0.01 0.05 0.01 0.06 26 1 -0.05 -0.03 0.03 -0.19 -0.07 -0.03 0.38 0.05 0.05 27 1 -0.12 -0.05 0.03 -0.07 -0.04 -0.03 0.36 0.05 0.05 28 6 0.02 0.00 0.03 0.04 0.02 -0.01 -0.00 -0.01 0.03 29 6 0.02 0.11 0.00 0.01 -0.10 0.06 0.01 -0.08 0.03 30 6 0.04 0.15 0.01 0.02 -0.08 0.06 -0.01 -0.10 0.01 31 6 0.05 0.07 0.05 0.06 0.07 -0.01 -0.04 -0.05 -0.02 32 6 0.05 -0.03 0.08 0.09 0.19 -0.08 -0.05 0.02 -0.02 33 6 0.03 -0.07 0.07 0.08 0.16 -0.07 -0.03 0.04 0.00 34 1 0.03 -0.16 0.09 0.10 0.26 -0.13 -0.04 0.10 0.00 35 1 0.06 -0.09 0.10 0.12 0.31 -0.13 -0.07 0.06 -0.04 36 1 0.07 0.10 0.06 0.07 0.09 -0.01 -0.05 -0.07 -0.04 37 1 0.04 0.23 -0.01 0.00 -0.18 0.12 -0.00 -0.16 0.01 38 1 0.01 0.16 -0.02 -0.01 -0.21 0.11 0.03 -0.12 0.05 39 6 -0.04 -0.05 0.02 0.00 -0.02 -0.03 -0.02 -0.02 0.03 40 6 -0.12 -0.08 -0.10 -0.04 -0.04 -0.09 -0.03 -0.02 0.02 41 6 -0.16 -0.10 -0.11 -0.07 -0.06 -0.12 -0.06 -0.05 -0.03 42 6 -0.13 -0.08 -0.01 -0.06 -0.05 -0.09 -0.09 -0.08 -0.08 43 6 -0.06 -0.05 0.10 -0.02 -0.04 -0.02 -0.08 -0.08 -0.07 44 6 -0.01 -0.03 0.12 0.01 -0.02 0.01 -0.05 -0.05 -0.02 45 1 0.04 -0.01 0.21 0.04 -0.00 0.06 -0.04 -0.05 -0.01 46 1 -0.04 -0.04 0.18 -0.02 -0.04 0.01 -0.10 -0.10 -0.10 47 1 -0.17 -0.09 -0.03 -0.09 -0.07 -0.11 -0.11 -0.10 -0.12 48 1 -0.22 -0.12 -0.20 -0.10 -0.07 -0.17 -0.07 -0.05 -0.04 49 1 -0.14 -0.09 -0.17 -0.04 -0.04 -0.12 -0.01 0.00 0.05 7 8 9 A A A Frequencies -- 49.2679 55.9201 57.9288 Red. masses -- 5.0918 4.6725 5.2795 Frc consts -- 0.0073 0.0086 0.0104 IR Inten -- 2.5282 0.0810 0.8281 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.07 -0.01 -0.00 -0.02 0.06 -0.02 0.03 -0.03 2 6 0.03 0.04 -0.01 -0.02 0.01 0.04 -0.03 0.05 -0.03 3 17 0.15 -0.01 0.06 -0.02 0.01 0.01 -0.08 0.03 0.06 4 1 0.05 0.07 0.00 -0.04 -0.00 0.05 -0.02 0.05 -0.03 5 1 0.04 0.06 -0.00 -0.00 0.01 0.05 -0.04 0.04 -0.03 6 6 0.02 0.03 -0.01 -0.03 0.01 0.02 -0.04 0.03 -0.02 7 6 -0.03 -0.07 -0.03 -0.12 -0.11 -0.01 -0.05 -0.01 -0.02 8 6 -0.05 -0.09 -0.03 -0.14 -0.15 -0.04 -0.08 -0.08 -0.01 9 6 -0.01 -0.02 -0.01 -0.08 -0.07 -0.04 -0.11 -0.09 -0.00 10 6 0.05 0.08 0.00 0.02 0.06 -0.00 -0.09 -0.03 -0.00 11 6 0.06 0.10 0.01 0.04 0.09 0.03 -0.06 0.03 -0.01 12 1 0.11 0.19 0.02 0.12 0.19 0.05 -0.05 0.06 -0.01 13 1 0.08 0.15 0.02 0.08 0.13 0.00 -0.11 -0.04 0.00 14 1 -0.02 -0.04 -0.02 -0.10 -0.10 -0.06 -0.13 -0.14 0.00 15 1 -0.09 -0.17 -0.05 -0.22 -0.25 -0.07 -0.09 -0.12 -0.01 16 1 -0.07 -0.13 -0.04 -0.17 -0.18 -0.02 -0.03 -0.01 -0.02 17 6 0.01 0.03 -0.01 0.01 -0.00 0.06 -0.01 -0.01 -0.03 18 6 0.04 0.01 -0.05 0.03 0.00 0.06 0.06 -0.03 -0.08 19 6 0.01 -0.04 -0.05 0.02 0.00 0.06 0.18 -0.08 -0.08 20 6 -0.04 -0.07 -0.00 -0.02 0.00 0.06 0.21 -0.10 -0.04 21 6 -0.07 -0.05 0.04 -0.04 -0.00 0.06 0.12 -0.08 0.01 22 6 -0.04 0.00 0.04 -0.03 -0.01 0.06 0.01 -0.04 0.02 23 1 -0.06 0.02 0.07 -0.05 -0.01 0.06 -0.05 -0.02 0.05 24 1 -0.11 -0.07 0.07 -0.07 -0.00 0.06 0.14 -0.10 0.05 25 1 -0.07 -0.11 -0.00 -0.03 0.00 0.06 0.31 -0.13 -0.04 26 1 0.03 -0.06 -0.08 0.04 0.01 0.07 0.24 -0.09 -0.12 27 1 0.08 0.03 -0.08 0.05 0.00 0.07 0.05 -0.01 -0.12 28 6 -0.01 0.03 -0.02 -0.02 -0.02 0.03 -0.00 0.04 0.03 29 6 0.00 -0.01 -0.02 0.01 0.01 -0.02 -0.05 -0.03 0.12 30 6 -0.03 -0.12 0.01 0.01 0.09 -0.09 -0.03 -0.05 0.19 31 6 -0.06 -0.19 0.04 -0.01 0.16 -0.13 0.04 0.01 0.17 32 6 -0.07 -0.14 0.04 -0.04 0.12 -0.08 0.09 0.08 0.08 33 6 -0.04 -0.03 0.01 -0.04 0.03 0.00 0.07 0.09 0.01 34 1 -0.04 0.00 0.01 -0.06 0.02 0.03 0.11 0.14 -0.06 35 1 -0.09 -0.18 0.06 -0.06 0.17 -0.10 0.15 0.12 0.06 36 1 -0.08 -0.28 0.06 -0.01 0.24 -0.19 0.06 -0.01 0.22 37 1 -0.02 -0.16 0.01 0.03 0.12 -0.13 -0.07 -0.10 0.26 38 1 0.03 0.03 -0.04 0.03 -0.03 0.01 -0.10 -0.07 0.13 39 6 0.00 0.07 0.00 0.05 -0.02 0.02 -0.00 0.04 -0.03 40 6 -0.08 0.02 -0.13 0.05 -0.10 -0.04 0.01 0.02 -0.03 41 6 -0.11 0.01 -0.15 0.09 -0.12 -0.10 0.02 0.01 -0.06 42 6 -0.07 0.05 -0.03 0.12 -0.06 -0.10 0.01 0.01 -0.10 43 6 0.01 0.10 0.11 0.12 0.03 -0.04 -0.00 0.03 -0.10 44 6 0.04 0.11 0.12 0.08 0.04 0.02 -0.01 0.04 -0.06 45 1 0.09 0.14 0.21 0.07 0.10 0.06 -0.02 0.05 -0.07 46 1 0.04 0.13 0.20 0.15 0.08 -0.04 -0.01 0.03 -0.13 47 1 -0.09 0.04 -0.04 0.15 -0.07 -0.15 0.01 -0.00 -0.13 48 1 -0.17 -0.03 -0.26 0.09 -0.19 -0.15 0.02 -0.01 -0.06 49 1 -0.11 -0.01 -0.23 0.03 -0.15 -0.04 0.01 0.02 0.00 10 11 12 A A A Frequencies -- 64.0146 72.8742 75.9940 Red. masses -- 4.8473 4.2373 6.2001 Frc consts -- 0.0117 0.0133 0.0211 IR Inten -- 3.1171 0.9348 3.7551 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.04 0.05 0.02 -0.01 -0.01 0.11 0.04 0.02 2 6 -0.02 0.04 0.03 0.00 0.00 0.01 0.07 0.07 0.02 3 17 0.13 0.01 -0.03 -0.08 0.04 -0.02 -0.13 0.17 0.05 4 1 -0.01 0.05 0.04 0.00 0.00 0.01 0.05 0.06 0.02 5 1 -0.01 0.05 0.04 -0.00 -0.01 0.01 0.06 0.07 0.02 6 6 -0.03 0.03 0.03 0.00 0.00 0.01 0.06 0.06 0.01 7 6 0.03 0.16 0.05 0.04 0.09 0.02 0.01 -0.01 -0.00 8 6 0.03 0.15 0.03 0.01 0.03 -0.01 -0.06 -0.12 -0.04 9 6 -0.05 0.01 -0.01 -0.07 -0.12 -0.04 -0.08 -0.17 -0.05 10 6 -0.11 -0.13 -0.03 -0.10 -0.19 -0.05 -0.02 -0.09 -0.03 11 6 -0.10 -0.12 -0.01 -0.07 -0.13 -0.03 0.05 0.03 0.00 12 1 -0.15 -0.23 -0.02 -0.10 -0.21 -0.03 0.09 0.08 0.02 13 1 -0.17 -0.25 -0.05 -0.16 -0.31 -0.08 -0.03 -0.12 -0.04 14 1 -0.05 -0.00 -0.02 -0.10 -0.17 -0.06 -0.14 -0.27 -0.08 15 1 0.08 0.26 0.05 0.04 0.10 0.00 -0.10 -0.18 -0.05 16 1 0.09 0.27 0.08 0.10 0.20 0.05 0.02 0.02 0.01 17 6 0.01 -0.01 0.05 0.02 0.02 -0.01 0.09 0.01 0.02 18 6 -0.09 -0.05 0.00 0.05 0.03 0.00 0.00 -0.00 0.02 19 6 -0.10 -0.11 0.00 0.02 0.04 0.00 -0.11 -0.03 0.02 20 6 -0.02 -0.13 0.05 -0.05 0.04 -0.01 -0.12 -0.03 0.03 21 6 0.08 -0.09 0.09 -0.08 0.03 -0.02 -0.01 -0.02 0.04 22 6 0.09 -0.03 0.09 -0.04 0.02 -0.02 0.09 0.01 0.03 23 1 0.16 -0.00 0.12 -0.06 0.01 -0.03 0.16 0.02 0.04 24 1 0.15 -0.10 0.13 -0.13 0.03 -0.03 -0.02 -0.02 0.05 25 1 -0.03 -0.17 0.05 -0.08 0.05 -0.01 -0.22 -0.05 0.03 26 1 -0.18 -0.14 -0.03 0.05 0.05 0.01 -0.19 -0.04 0.01 27 1 -0.15 -0.04 -0.03 0.10 0.03 0.01 0.00 0.00 0.01 28 6 -0.02 0.02 0.02 0.03 -0.01 -0.01 0.09 0.03 -0.02 29 6 0.00 0.03 -0.01 0.02 -0.03 0.01 0.12 0.02 -0.06 30 6 -0.01 0.04 -0.04 0.02 -0.02 0.01 0.09 -0.04 -0.08 31 6 -0.04 0.02 -0.04 0.04 0.01 0.00 0.04 -0.10 -0.05 32 6 -0.06 0.01 -0.00 0.04 0.02 -0.01 0.01 -0.10 -0.01 33 6 -0.05 0.01 0.03 0.04 0.01 -0.02 0.04 -0.03 0.00 34 1 -0.07 -0.00 0.05 0.04 0.03 -0.03 0.01 -0.03 0.03 35 1 -0.09 -0.00 -0.00 0.05 0.04 -0.02 -0.04 -0.15 0.01 36 1 -0.05 0.03 -0.06 0.04 0.01 0.00 0.01 -0.16 -0.06 37 1 0.01 0.05 -0.07 0.02 -0.03 0.02 0.11 -0.04 -0.11 38 1 0.02 0.04 -0.01 0.01 -0.04 0.02 0.16 0.06 -0.08 39 6 0.03 0.04 0.03 0.02 -0.01 -0.01 0.05 0.03 0.03 40 6 0.03 -0.00 -0.01 -0.03 -0.06 -0.12 0.03 0.10 0.07 41 6 0.02 -0.04 -0.10 -0.02 -0.04 -0.07 -0.05 0.06 0.02 42 6 0.01 -0.04 -0.15 0.06 0.04 0.10 -0.13 -0.04 -0.06 43 6 0.02 0.01 -0.11 0.11 0.09 0.20 -0.10 -0.10 -0.08 44 6 0.02 0.05 -0.01 0.09 0.05 0.13 -0.01 -0.06 -0.03 45 1 0.02 0.08 0.01 0.12 0.08 0.20 0.01 -0.11 -0.05 46 1 0.01 0.02 -0.15 0.16 0.14 0.33 -0.16 -0.18 -0.14 47 1 0.01 -0.07 -0.23 0.07 0.07 0.16 -0.20 -0.07 -0.10 48 1 0.02 -0.08 -0.13 -0.07 -0.08 -0.16 -0.07 0.12 0.05 49 1 0.03 -0.01 0.03 -0.09 -0.12 -0.25 0.08 0.17 0.12 13 14 15 A A A Frequencies -- 106.6910 145.9313 153.4231 Red. masses -- 6.7890 4.9568 12.6665 Frc consts -- 0.0455 0.0622 0.1757 IR Inten -- 5.2579 4.5651 41.6979 Atom AN X Y Z X Y Z X Y Z 1 15 0.08 -0.04 -0.02 0.01 0.02 -0.02 -0.08 -0.09 -0.05 2 6 -0.15 0.10 0.01 -0.01 -0.07 0.26 0.01 -0.05 0.10 3 17 0.13 -0.07 -0.01 -0.04 -0.04 -0.10 0.22 0.43 0.09 4 1 -0.18 0.08 0.01 -0.01 -0.04 0.30 0.10 0.07 0.15 5 1 -0.17 0.08 0.01 -0.04 -0.15 0.27 0.08 0.04 0.12 6 6 -0.14 0.13 0.02 -0.01 -0.06 0.22 0.01 -0.02 0.10 7 6 -0.17 0.11 0.02 -0.13 -0.01 0.16 -0.04 0.00 0.07 8 6 -0.19 0.07 0.02 -0.14 0.04 0.01 -0.05 0.01 0.00 9 6 -0.20 0.07 0.02 -0.00 0.04 -0.07 -0.00 -0.01 -0.04 10 6 -0.18 0.11 0.03 0.12 -0.02 -0.01 0.06 -0.02 -0.01 11 6 -0.16 0.14 0.03 0.11 -0.08 0.14 0.07 -0.03 0.06 12 1 -0.15 0.17 0.03 0.20 -0.14 0.19 0.11 -0.05 0.08 13 1 -0.18 0.11 0.03 0.23 -0.03 -0.08 0.11 -0.03 -0.04 14 1 -0.21 0.05 0.02 0.00 0.08 -0.18 -0.01 -0.01 -0.09 15 1 -0.19 0.05 0.02 -0.24 0.09 -0.03 -0.10 0.02 -0.02 16 1 -0.17 0.11 0.02 -0.23 0.01 0.23 -0.08 0.02 0.10 17 6 0.08 -0.02 -0.02 0.06 0.04 -0.03 -0.05 -0.06 -0.07 18 6 0.07 -0.00 0.00 0.04 0.02 -0.07 -0.04 -0.05 -0.06 19 6 0.01 0.03 0.01 -0.03 -0.03 -0.07 -0.00 -0.01 -0.06 20 6 -0.06 0.04 -0.02 -0.05 -0.05 -0.03 0.03 0.00 -0.09 21 6 -0.04 0.02 -0.05 0.01 -0.02 -0.00 0.01 -0.01 -0.11 22 6 0.03 -0.01 -0.05 0.06 0.03 -0.00 -0.03 -0.04 -0.10 23 1 0.04 -0.02 -0.08 0.09 0.04 0.02 -0.04 -0.06 -0.12 24 1 -0.08 0.03 -0.08 -0.00 -0.04 0.03 0.03 0.00 -0.12 25 1 -0.12 0.06 -0.02 -0.11 -0.09 -0.03 0.07 0.03 -0.09 26 1 -0.00 0.04 0.03 -0.06 -0.05 -0.09 0.01 -0.00 -0.04 27 1 0.11 -0.01 0.02 0.05 0.04 -0.09 -0.05 -0.06 -0.04 28 6 0.08 -0.06 -0.02 0.01 0.05 -0.04 -0.09 -0.13 -0.02 29 6 0.07 -0.06 -0.00 0.00 0.03 -0.02 -0.13 -0.08 0.02 30 6 0.09 -0.03 0.01 0.00 -0.01 0.02 -0.08 0.04 0.04 31 6 0.12 0.01 -0.01 0.02 -0.03 0.04 -0.00 0.10 0.02 32 6 0.13 0.01 -0.03 0.04 0.00 0.00 0.03 0.01 -0.01 33 6 0.11 -0.03 -0.03 0.03 0.04 -0.04 -0.02 -0.11 -0.03 34 1 0.12 -0.05 -0.04 0.04 0.05 -0.06 0.01 -0.16 -0.06 35 1 0.15 0.03 -0.04 0.05 -0.01 0.01 0.10 0.04 -0.02 36 1 0.13 0.05 -0.01 0.02 -0.07 0.07 0.04 0.21 0.02 37 1 0.08 -0.03 0.02 -0.01 -0.02 0.05 -0.11 0.10 0.06 38 1 0.05 -0.09 0.01 -0.01 0.04 -0.02 -0.19 -0.10 0.02 39 6 0.06 -0.05 -0.01 -0.03 0.01 -0.07 -0.05 -0.12 -0.08 40 6 0.03 0.01 0.01 -0.02 0.02 -0.05 -0.03 -0.11 -0.04 41 6 -0.03 0.01 0.04 0.01 0.04 -0.00 0.01 -0.07 0.05 42 6 -0.07 -0.05 0.05 0.02 0.06 0.01 0.03 -0.04 0.11 43 6 -0.03 -0.11 0.04 0.00 0.04 -0.03 -0.00 -0.07 0.04 44 6 0.03 -0.11 0.02 -0.03 0.02 -0.06 -0.05 -0.12 -0.06 45 1 0.06 -0.15 0.02 -0.04 0.02 -0.08 -0.06 -0.14 -0.09 46 1 -0.06 -0.16 0.06 0.01 0.05 -0.02 0.01 -0.06 0.06 47 1 -0.11 -0.05 0.07 0.05 0.08 0.05 0.07 0.01 0.20 48 1 -0.06 0.06 0.05 0.03 0.05 0.02 0.02 -0.04 0.09 49 1 0.05 0.05 -0.01 -0.03 0.01 -0.06 -0.05 -0.13 -0.06 16 17 18 A A A Frequencies -- 193.1814 202.2539 206.3518 Red. masses -- 4.6034 4.7573 4.7371 Frc consts -- 0.1012 0.1147 0.1188 IR Inten -- 1.3979 1.1933 2.4913 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 -0.03 0.00 -0.00 -0.01 -0.04 0.02 -0.03 0.00 2 6 -0.00 -0.00 -0.02 -0.00 -0.02 0.05 -0.02 -0.02 0.00 3 17 0.01 0.02 0.01 0.00 0.00 -0.02 0.03 0.02 0.00 4 1 -0.02 -0.01 -0.02 0.04 0.00 0.05 -0.03 -0.02 0.01 5 1 0.02 0.01 -0.02 -0.05 -0.04 0.04 -0.02 -0.01 0.00 6 6 -0.01 0.00 -0.03 0.01 -0.01 0.07 0.01 0.05 0.02 7 6 0.01 -0.01 -0.03 -0.02 0.01 0.06 0.00 0.05 0.02 8 6 0.01 -0.01 -0.00 -0.03 0.02 0.00 -0.02 0.01 0.00 9 6 -0.00 0.00 0.01 -0.00 -0.01 -0.03 -0.04 -0.02 -0.00 10 6 -0.02 0.01 0.00 0.04 -0.02 -0.01 -0.02 0.01 0.00 11 6 -0.02 0.01 -0.02 0.04 -0.03 0.05 0.01 0.05 0.02 12 1 -0.04 0.02 -0.03 0.07 -0.05 0.06 0.02 0.07 0.02 13 1 -0.03 0.02 0.01 0.07 -0.04 -0.03 -0.02 -0.01 -0.00 14 1 0.00 0.01 0.03 -0.01 -0.01 -0.07 -0.07 -0.07 -0.02 15 1 0.03 -0.01 0.00 -0.07 0.04 -0.01 -0.03 0.00 0.00 16 1 0.02 -0.01 -0.04 -0.05 0.03 0.09 0.00 0.07 0.02 17 6 0.17 -0.08 0.01 -0.12 -0.13 -0.04 -0.14 -0.04 0.01 18 6 0.16 -0.05 0.07 -0.11 -0.09 0.03 -0.15 -0.03 0.03 19 6 0.00 0.01 0.08 0.01 0.02 0.03 -0.01 -0.00 0.02 20 6 -0.13 0.03 0.02 0.09 0.08 -0.06 0.12 0.02 0.01 21 6 -0.01 0.01 -0.04 -0.03 0.02 -0.13 -0.01 -0.00 -0.00 22 6 0.15 -0.06 -0.05 -0.13 -0.10 -0.11 -0.14 -0.03 0.00 23 1 0.20 -0.08 -0.09 -0.16 -0.14 -0.17 -0.20 -0.04 -0.01 24 1 -0.06 0.03 -0.10 -0.00 0.06 -0.19 0.03 0.01 -0.01 25 1 -0.30 0.07 0.02 0.22 0.16 -0.06 0.28 0.05 0.00 26 1 -0.05 0.03 0.13 0.07 0.07 0.09 0.03 0.01 0.03 27 1 0.22 -0.07 0.12 -0.14 -0.13 0.09 -0.22 -0.05 0.04 28 6 -0.04 0.10 -0.15 0.01 -0.00 -0.04 0.11 0.19 0.00 29 6 -0.09 0.12 -0.09 -0.00 0.00 -0.03 0.16 0.15 -0.05 30 6 -0.07 0.03 0.04 0.01 -0.00 -0.01 0.10 -0.03 -0.06 31 6 -0.01 -0.08 0.10 0.02 -0.01 -0.00 0.00 -0.16 -0.01 32 6 0.05 -0.01 -0.01 0.03 -0.02 -0.02 -0.02 -0.00 -0.01 33 6 0.03 0.09 -0.14 0.02 -0.01 -0.03 0.05 0.18 -0.00 34 1 0.08 0.12 -0.21 0.03 -0.01 -0.04 0.02 0.26 0.02 35 1 0.11 -0.05 0.02 0.04 -0.02 -0.01 -0.10 -0.05 0.01 36 1 -0.01 -0.21 0.22 0.02 -0.02 0.01 -0.05 -0.36 0.03 37 1 -0.12 0.01 0.11 -0.00 0.00 0.00 0.13 -0.10 -0.09 38 1 -0.14 0.18 -0.13 -0.01 0.00 -0.03 0.23 0.21 -0.07 39 6 -0.10 -0.01 0.09 0.09 0.11 0.18 -0.10 -0.08 -0.03 40 6 -0.05 -0.07 0.10 0.08 0.10 0.16 -0.07 -0.12 -0.02 41 6 0.03 -0.10 0.03 -0.01 0.02 -0.02 0.03 -0.08 0.03 42 6 0.05 -0.04 -0.05 -0.07 -0.05 -0.15 0.08 -0.01 0.06 43 6 0.01 0.05 -0.02 0.01 0.02 0.02 0.01 0.00 -0.01 44 6 -0.07 0.06 0.05 0.09 0.11 0.18 -0.08 -0.04 -0.06 45 1 -0.11 0.13 0.06 0.12 0.14 0.25 -0.12 -0.01 -0.08 46 1 0.03 0.11 -0.07 -0.02 -0.00 -0.02 0.04 0.05 -0.01 47 1 0.10 -0.05 -0.11 -0.17 -0.15 -0.34 0.16 0.04 0.13 48 1 0.07 -0.16 0.02 -0.05 -0.02 -0.09 0.07 -0.10 0.06 49 1 -0.06 -0.12 0.15 0.10 0.14 0.21 -0.09 -0.16 -0.02 19 20 21 A A A Frequencies -- 242.4965 250.2734 261.9597 Red. masses -- 5.6198 4.5620 4.8353 Frc consts -- 0.1947 0.1684 0.1955 IR Inten -- 7.3128 28.5724 3.3206 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.00 -0.00 -0.02 -0.02 -0.00 0.00 -0.00 -0.02 2 6 0.02 0.04 0.00 -0.07 -0.13 -0.02 -0.02 -0.04 -0.00 3 17 0.00 0.03 0.01 0.01 -0.05 -0.02 -0.00 -0.02 -0.01 4 1 0.02 0.01 -0.02 -0.05 -0.05 0.03 -0.00 -0.01 0.02 5 1 0.01 0.03 -0.00 -0.02 -0.08 -0.00 -0.01 -0.02 0.00 6 6 -0.04 -0.07 -0.01 0.09 0.13 0.03 0.03 0.04 0.02 7 6 -0.06 -0.09 -0.02 0.14 0.20 0.05 0.05 0.07 0.02 8 6 -0.02 -0.01 -0.00 0.03 0.02 0.01 0.01 0.01 0.00 9 6 0.04 0.08 0.02 -0.08 -0.19 -0.04 -0.03 -0.07 -0.01 10 6 -0.01 -0.00 -0.00 0.03 0.02 0.00 0.02 0.00 0.00 11 6 -0.06 -0.09 -0.02 0.14 0.20 0.04 0.06 0.07 0.02 12 1 -0.09 -0.13 -0.03 0.21 0.30 0.06 0.08 0.10 0.03 13 1 -0.00 0.02 0.00 0.01 -0.02 -0.00 0.01 -0.01 -0.00 14 1 0.10 0.19 0.04 -0.23 -0.43 -0.08 -0.08 -0.15 -0.03 15 1 -0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 1 -0.09 -0.13 -0.03 0.19 0.29 0.06 0.07 0.10 0.03 17 6 -0.03 -0.08 0.08 0.02 -0.05 -0.00 -0.03 -0.02 0.06 18 6 -0.05 -0.06 0.16 0.02 -0.04 0.03 -0.06 -0.01 0.10 19 6 -0.00 0.01 0.17 0.00 -0.00 0.03 -0.01 0.01 0.11 20 6 0.05 0.03 0.14 -0.01 0.01 0.00 0.06 0.01 0.12 21 6 -0.00 -0.02 0.09 0.01 -0.01 -0.03 -0.01 -0.01 0.09 22 6 -0.05 -0.08 0.08 0.02 -0.04 -0.03 -0.06 -0.03 0.09 23 1 -0.07 -0.09 0.07 0.03 -0.06 -0.05 -0.09 -0.02 0.10 24 1 0.00 0.01 0.03 0.00 0.01 -0.05 -0.01 -0.00 0.07 25 1 0.12 0.07 0.14 -0.04 0.04 0.00 0.13 0.02 0.11 26 1 0.00 0.02 0.19 -0.00 0.01 0.06 0.01 0.00 0.10 27 1 -0.07 -0.09 0.22 0.03 -0.05 0.05 -0.09 -0.02 0.13 28 6 0.03 -0.09 -0.08 -0.01 -0.06 0.03 -0.08 0.01 -0.14 29 6 0.03 -0.10 -0.06 -0.01 -0.09 0.03 -0.15 0.08 -0.09 30 6 0.07 -0.04 -0.04 -0.00 -0.02 0.01 -0.12 0.05 0.03 31 6 0.15 0.01 -0.05 0.02 0.07 -0.03 -0.05 -0.03 0.09 32 6 0.16 -0.06 -0.05 0.01 -0.01 0.00 0.02 0.00 -0.03 33 6 0.11 -0.12 -0.07 -0.01 -0.09 0.04 -0.01 0.03 -0.16 34 1 0.14 -0.17 -0.11 -0.01 -0.13 0.05 0.03 0.04 -0.22 35 1 0.19 -0.05 -0.05 0.01 0.00 -0.01 0.11 -0.02 -0.02 36 1 0.18 0.08 -0.05 0.04 0.17 -0.08 -0.03 -0.10 0.20 37 1 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.17 0.08 0.09 38 1 0.00 -0.12 -0.05 -0.02 -0.12 0.05 -0.23 0.14 -0.13 39 6 -0.09 0.06 -0.05 -0.10 0.02 -0.00 0.16 -0.02 -0.10 40 6 -0.10 0.06 -0.07 -0.08 0.00 0.00 0.11 0.06 -0.12 41 6 -0.04 0.09 -0.04 -0.02 0.02 0.01 -0.00 0.08 -0.04 42 6 0.01 0.17 -0.01 0.01 0.08 -0.01 -0.03 -0.01 0.05 43 6 -0.03 0.15 -0.07 -0.03 0.09 -0.05 0.02 -0.11 0.03 44 6 -0.09 0.11 -0.11 -0.09 0.07 -0.04 0.14 -0.12 -0.06 45 1 -0.13 0.14 -0.14 -0.12 0.12 -0.05 0.19 -0.20 -0.06 46 1 -0.02 0.17 -0.07 -0.02 0.12 -0.07 -0.01 -0.20 0.08 47 1 0.07 0.20 0.04 0.07 0.10 0.01 -0.10 0.01 0.12 48 1 -0.01 0.06 -0.03 0.02 -0.01 0.03 -0.06 0.17 -0.04 49 1 -0.11 0.04 -0.10 -0.09 -0.02 0.01 0.13 0.12 -0.19 22 23 24 A A A Frequencies -- 271.4897 373.0965 399.5172 Red. masses -- 4.8778 2.2372 6.1401 Frc consts -- 0.2118 0.1835 0.5774 IR Inten -- 1.0279 2.6769 0.1011 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 0.01 0.00 0.00 -0.01 0.02 0.20 0.19 0.09 2 6 -0.01 -0.02 0.00 0.01 -0.06 0.24 -0.00 0.03 0.01 3 17 -0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.01 4 1 -0.02 -0.02 0.01 -0.27 0.13 0.55 0.05 0.09 0.04 5 1 0.02 -0.01 0.01 0.25 -0.41 0.39 0.06 0.10 0.03 6 6 0.01 0.02 -0.00 -0.00 0.03 -0.11 0.02 0.02 0.00 7 6 0.03 0.03 0.00 0.03 -0.00 -0.10 -0.01 -0.02 -0.00 8 6 0.02 0.00 0.00 0.05 -0.03 0.01 0.00 -0.00 0.00 9 6 -0.01 -0.03 -0.00 0.00 -0.01 0.05 0.01 0.02 0.00 10 6 0.00 0.00 0.00 -0.05 0.02 0.02 -0.01 -0.02 -0.01 11 6 0.02 0.03 -0.00 -0.04 0.04 -0.09 -0.00 -0.00 -0.00 12 1 0.03 0.05 0.00 -0.10 0.07 -0.12 -0.01 -0.01 -0.01 13 1 -0.00 -0.00 0.00 -0.11 0.04 0.07 -0.03 -0.04 -0.01 14 1 -0.03 -0.07 -0.01 0.00 -0.02 0.10 0.03 0.04 0.01 15 1 0.02 0.00 0.00 0.10 -0.07 0.04 -0.00 -0.01 -0.00 16 1 0.04 0.04 -0.00 0.08 -0.03 -0.15 -0.02 -0.05 -0.01 17 6 -0.06 0.21 0.00 0.00 -0.00 -0.00 0.13 -0.04 0.01 18 6 -0.09 0.16 -0.09 -0.01 -0.01 -0.01 -0.12 -0.08 -0.01 19 6 -0.02 0.01 -0.10 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 20 6 0.05 -0.05 0.02 0.01 -0.00 -0.02 0.13 0.03 -0.08 21 6 -0.01 0.02 0.13 -0.00 0.00 -0.02 -0.12 0.00 -0.07 22 6 -0.07 0.16 0.12 -0.01 -0.00 -0.01 -0.03 -0.03 -0.06 23 1 -0.10 0.21 0.21 -0.02 -0.01 -0.02 -0.06 -0.07 -0.11 24 1 0.00 -0.04 0.23 -0.00 -0.00 -0.01 -0.24 -0.01 -0.08 25 1 0.13 -0.15 0.02 0.03 0.00 -0.02 0.28 0.07 -0.08 26 1 -0.01 -0.05 -0.20 -0.02 -0.00 -0.01 -0.06 0.01 0.03 27 1 -0.13 0.21 -0.18 -0.01 -0.01 -0.01 -0.27 -0.10 -0.01 28 6 -0.02 -0.06 -0.13 -0.00 -0.01 0.00 -0.01 0.05 -0.11 29 6 -0.04 -0.05 -0.10 -0.00 0.00 -0.00 -0.09 -0.04 -0.00 30 6 0.00 -0.02 -0.02 0.00 0.01 -0.00 -0.08 -0.02 0.07 31 6 0.11 -0.01 -0.01 0.00 -0.01 0.01 -0.04 0.12 0.01 32 6 0.14 -0.05 -0.06 0.00 -0.00 0.00 -0.02 -0.04 0.01 33 6 0.09 -0.08 -0.13 0.00 0.01 -0.01 -0.05 -0.09 -0.05 34 1 0.14 -0.13 -0.20 0.01 0.02 -0.02 -0.06 -0.17 -0.02 35 1 0.21 -0.05 -0.05 0.01 -0.00 0.00 0.05 -0.09 0.03 36 1 0.14 0.03 0.04 0.00 -0.02 0.01 -0.00 0.24 -0.01 37 1 -0.05 0.02 0.05 0.00 0.02 -0.01 -0.11 -0.07 0.12 38 1 -0.09 -0.04 -0.11 -0.00 0.00 -0.00 -0.17 -0.07 0.00 39 6 -0.07 -0.02 0.08 0.01 -0.00 -0.01 -0.01 0.06 0.12 40 6 -0.02 -0.07 0.13 0.00 0.02 -0.00 -0.04 -0.08 -0.01 41 6 0.03 -0.10 0.06 -0.00 0.02 -0.00 -0.00 -0.11 -0.04 42 6 0.01 -0.10 -0.04 -0.01 0.01 -0.01 0.08 -0.02 0.13 43 6 -0.01 -0.01 0.02 0.00 0.01 -0.00 -0.03 -0.04 -0.03 44 6 -0.05 0.02 0.10 0.01 0.01 -0.00 -0.10 -0.05 -0.04 45 1 -0.05 0.07 0.13 0.01 0.01 0.00 -0.13 -0.10 -0.12 46 1 0.01 0.04 -0.02 0.00 0.00 0.01 -0.04 -0.02 -0.12 47 1 0.02 -0.14 -0.13 -0.02 0.01 -0.02 0.17 0.05 0.24 48 1 0.05 -0.14 0.07 -0.00 0.02 -0.00 -0.03 -0.15 -0.11 49 1 -0.02 -0.10 0.20 0.01 0.03 -0.01 -0.09 -0.16 -0.03 25 26 27 A A A Frequencies -- 407.4761 408.7106 413.7646 Red. masses -- 2.9354 2.9250 2.9723 Frc consts -- 0.2872 0.2879 0.2998 IR Inten -- 0.6542 0.2140 0.2010 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.02 -0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.01 5 1 0.01 0.01 -0.00 -0.01 -0.02 0.01 -0.00 -0.02 0.01 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 0.04 0.06 0.01 8 6 0.01 0.02 0.00 0.01 0.01 0.00 -0.03 -0.06 -0.01 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 0.04 0.06 0.01 11 6 0.01 0.01 0.00 0.00 0.01 -0.00 -0.03 -0.06 -0.01 12 1 0.02 0.03 0.01 0.01 0.02 -0.00 -0.08 -0.13 -0.03 13 1 -0.01 -0.03 -0.01 -0.02 -0.04 -0.01 0.07 0.13 0.03 14 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 15 1 0.02 0.03 0.01 0.02 0.02 0.01 -0.07 -0.13 -0.02 16 1 -0.02 -0.03 -0.00 -0.02 -0.04 -0.01 0.09 0.14 0.02 17 6 -0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 18 6 -0.16 -0.01 0.00 -0.06 -0.00 0.00 -0.10 -0.01 0.01 19 6 0.18 0.02 -0.01 0.07 0.01 -0.00 0.11 0.01 -0.00 20 6 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 21 6 -0.16 -0.02 0.01 -0.06 -0.01 0.00 -0.09 -0.01 0.01 22 6 0.17 0.02 -0.00 0.06 0.01 -0.00 0.11 0.01 0.00 23 1 0.38 0.05 -0.01 0.15 0.02 -0.00 0.24 0.03 -0.00 24 1 -0.33 -0.04 0.02 -0.12 -0.01 0.01 -0.21 -0.03 0.02 25 1 -0.04 -0.01 -0.00 -0.02 -0.00 0.00 -0.03 -0.01 0.01 26 1 0.36 0.04 -0.02 0.14 0.02 -0.01 0.23 0.02 -0.01 27 1 -0.35 -0.03 0.01 -0.13 -0.01 0.00 -0.22 -0.02 0.01 28 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 29 6 -0.01 -0.10 0.05 0.03 0.14 -0.06 0.02 0.08 -0.03 30 6 0.02 0.10 -0.05 -0.02 -0.13 0.06 -0.01 -0.07 0.03 31 6 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 32 6 -0.01 -0.10 0.05 0.02 0.14 -0.07 0.01 0.07 -0.03 33 6 0.02 0.10 -0.04 -0.02 -0.13 0.07 -0.01 -0.07 0.04 34 1 0.04 0.24 -0.11 -0.05 -0.31 0.15 -0.03 -0.16 0.08 35 1 -0.04 -0.21 0.10 0.05 0.29 -0.14 0.02 0.16 -0.07 36 1 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.01 -0.00 37 1 0.04 0.22 -0.10 -0.05 -0.29 0.13 -0.02 -0.15 0.07 38 1 -0.03 -0.22 0.10 0.06 0.31 -0.14 0.04 0.17 -0.07 39 6 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.03 40 6 -0.02 -0.02 -0.04 -0.05 -0.05 -0.10 0.06 0.07 0.12 41 6 0.02 0.03 0.04 0.05 0.06 0.10 -0.05 -0.05 -0.11 42 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.02 43 6 -0.02 -0.02 -0.04 -0.05 -0.05 -0.11 0.06 0.06 0.12 44 6 0.03 0.02 0.04 0.05 0.06 0.10 -0.05 -0.06 -0.12 45 1 0.05 0.05 0.10 0.11 0.12 0.23 -0.11 -0.12 -0.25 46 1 -0.04 -0.04 -0.08 -0.10 -0.11 -0.22 0.13 0.14 0.27 47 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.02 -0.01 -0.03 48 1 0.04 0.05 0.09 0.10 0.11 0.21 -0.11 -0.11 -0.23 49 1 -0.04 -0.03 -0.09 -0.11 -0.11 -0.24 0.13 0.15 0.28 28 29 30 A A A Frequencies -- 415.0286 446.5683 454.1079 Red. masses -- 2.9656 5.8558 5.6866 Frc consts -- 0.3010 0.6880 0.6909 IR Inten -- 0.2821 5.8122 7.0419 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.01 -0.01 0.00 -0.11 0.24 0.18 -0.16 -0.07 2 6 0.00 -0.00 -0.00 -0.01 0.01 -0.06 0.02 -0.02 -0.02 3 17 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 0.01 4 1 0.01 0.01 0.01 -0.00 -0.14 -0.20 -0.02 -0.09 -0.07 5 1 0.00 -0.01 -0.00 0.00 0.21 -0.09 -0.04 -0.02 -0.05 6 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.03 0.04 0.01 7 6 0.10 0.17 0.03 0.01 0.01 0.02 -0.02 -0.01 -0.01 8 6 -0.10 -0.17 -0.03 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 9 6 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.05 0.01 10 6 0.10 0.16 0.03 0.01 0.01 -0.00 -0.02 -0.02 0.00 11 6 -0.10 -0.17 -0.04 -0.00 -0.01 0.01 -0.02 -0.01 0.01 12 1 -0.23 -0.38 -0.07 0.00 -0.02 0.01 -0.05 -0.05 -0.00 13 1 0.20 0.34 0.07 0.03 0.03 -0.00 -0.04 -0.06 -0.01 14 1 -0.00 -0.00 0.00 -0.01 -0.02 -0.01 0.02 0.08 0.01 15 1 -0.20 -0.35 -0.07 -0.01 0.00 -0.01 -0.04 -0.05 -0.02 16 1 0.22 0.36 0.07 0.02 0.04 0.03 -0.06 -0.05 -0.01 17 6 0.00 -0.00 -0.00 0.10 0.03 0.06 0.19 0.06 -0.03 18 6 0.01 0.00 0.00 -0.02 -0.03 -0.06 -0.04 0.05 0.01 19 6 -0.02 -0.00 0.00 -0.05 -0.05 -0.09 -0.08 -0.00 0.01 20 6 0.01 0.00 0.00 0.07 -0.00 -0.15 0.14 -0.00 0.04 21 6 0.01 0.00 -0.00 -0.04 0.03 -0.07 -0.08 -0.03 0.04 22 6 -0.02 -0.01 0.00 -0.04 0.07 -0.05 -0.04 0.02 0.03 23 1 -0.04 -0.01 0.00 -0.11 0.02 -0.11 -0.16 0.03 0.07 24 1 0.03 0.00 -0.00 -0.10 -0.01 -0.00 -0.22 -0.04 0.05 25 1 0.01 0.00 0.00 0.14 -0.00 -0.15 0.26 -0.00 0.04 26 1 -0.04 -0.00 0.00 -0.13 -0.04 -0.04 -0.23 -0.04 -0.03 27 1 0.03 0.00 0.00 -0.10 0.01 -0.14 -0.19 0.03 0.01 28 6 0.00 0.01 -0.00 -0.06 -0.22 0.07 0.06 0.01 -0.03 29 6 -0.01 -0.03 0.01 -0.01 0.04 -0.06 -0.03 0.01 0.07 30 6 0.00 0.02 -0.01 0.02 0.09 -0.04 -0.05 0.03 0.06 31 6 -0.00 0.01 -0.00 0.00 -0.15 0.08 -0.12 0.06 0.04 32 6 -0.01 -0.03 0.01 0.05 0.09 -0.04 -0.09 -0.01 -0.00 33 6 0.00 0.02 -0.01 0.01 0.03 -0.05 -0.06 0.00 -0.02 34 1 0.01 0.05 -0.02 0.06 0.15 -0.15 -0.11 0.02 0.04 35 1 -0.01 -0.06 0.03 0.09 0.24 -0.12 -0.03 -0.05 0.02 36 1 0.00 0.02 -0.00 -0.02 -0.30 0.16 -0.12 0.08 0.03 37 1 0.00 0.04 -0.02 0.02 0.25 -0.09 -0.02 -0.00 0.02 38 1 -0.02 -0.06 0.03 0.01 0.18 -0.13 -0.11 -0.01 0.07 39 6 0.00 0.01 0.01 0.05 -0.01 0.07 -0.11 -0.13 -0.15 40 6 -0.03 -0.03 -0.06 -0.03 0.04 -0.01 -0.05 0.04 0.05 41 6 0.03 0.02 0.05 -0.06 0.05 -0.04 0.01 0.07 0.08 42 6 0.01 -0.00 0.01 -0.01 0.13 0.00 -0.06 0.01 -0.17 43 6 -0.03 -0.03 -0.06 0.01 0.04 -0.05 0.05 0.09 0.04 44 6 0.02 0.03 0.06 0.04 0.03 -0.06 0.01 0.06 0.04 45 1 0.05 0.05 0.11 -0.01 0.05 -0.11 0.02 0.19 0.17 46 1 -0.06 -0.06 -0.13 -0.03 -0.03 -0.06 0.11 0.15 0.17 47 1 0.01 0.00 0.02 0.00 0.15 0.05 -0.11 -0.05 -0.29 48 1 0.05 0.05 0.10 -0.07 -0.00 -0.09 0.12 0.09 0.23 49 1 -0.06 -0.08 -0.13 -0.02 0.08 -0.09 0.01 0.12 0.15 31 32 33 A A A Frequencies -- 501.4549 511.2479 515.8952 Red. masses -- 4.7775 4.4965 4.2876 Frc consts -- 0.7078 0.6924 0.6723 IR Inten -- 23.5173 36.2582 59.1078 Atom AN X Y Z X Y Z X Y Z 1 15 0.14 -0.07 -0.09 -0.00 -0.07 0.14 -0.08 0.07 -0.04 2 6 -0.02 -0.03 0.00 -0.05 -0.02 -0.02 -0.16 0.02 0.00 3 17 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 4 1 -0.03 0.02 0.06 -0.10 -0.09 -0.06 -0.15 0.10 0.06 5 1 -0.05 -0.11 0.01 -0.03 0.08 -0.03 -0.13 0.04 0.02 6 6 0.07 0.12 0.03 0.07 0.16 0.04 0.05 0.28 0.06 7 6 -0.00 -0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 8 6 -0.03 -0.05 -0.01 -0.03 -0.07 -0.00 -0.02 -0.13 0.03 9 6 0.05 0.08 0.02 0.08 0.08 0.01 0.19 0.08 0.01 10 6 -0.03 -0.06 -0.01 -0.03 -0.07 -0.03 -0.02 -0.11 -0.08 11 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.03 0.01 -0.05 12 1 -0.06 -0.11 -0.02 -0.06 -0.16 -0.02 -0.02 -0.25 -0.05 13 1 -0.10 -0.17 -0.03 -0.13 -0.21 -0.04 -0.21 -0.32 -0.07 14 1 0.07 0.12 0.02 0.11 0.12 0.02 0.23 0.14 0.02 15 1 -0.10 -0.16 -0.03 -0.14 -0.22 -0.04 -0.22 -0.32 -0.05 16 1 -0.07 -0.12 -0.03 -0.06 -0.14 -0.03 -0.03 -0.25 -0.04 17 6 -0.20 0.01 -0.03 -0.14 -0.01 0.07 0.12 -0.00 -0.02 18 6 0.00 0.06 -0.01 0.01 -0.03 -0.02 -0.00 -0.01 0.01 19 6 0.08 0.04 -0.00 0.06 -0.03 -0.03 -0.05 0.00 0.02 20 6 -0.11 -0.02 0.05 -0.09 -0.02 -0.08 0.07 0.02 0.02 21 6 0.09 -0.00 0.04 0.07 0.04 -0.03 -0.05 -0.02 -0.00 22 6 0.00 0.01 0.03 -0.02 0.05 -0.01 0.01 -0.03 -0.00 23 1 0.13 0.06 0.07 0.06 0.03 -0.06 -0.06 -0.04 0.00 24 1 0.26 0.02 0.03 0.21 0.03 0.02 -0.17 -0.01 -0.02 25 1 -0.19 -0.05 0.06 -0.15 -0.02 -0.08 0.12 0.03 0.02 26 1 0.24 0.02 -0.05 0.17 0.00 -0.00 -0.15 -0.01 0.02 27 1 0.15 0.07 0.00 0.11 0.01 -0.08 -0.08 -0.03 0.03 28 6 0.04 -0.14 0.02 0.02 0.21 -0.12 -0.04 -0.08 0.07 29 6 -0.01 0.01 0.04 -0.03 -0.00 -0.03 0.01 -0.01 -0.01 30 6 -0.02 0.08 0.02 -0.03 -0.09 0.04 0.02 0.03 -0.04 31 6 -0.10 -0.04 0.07 0.04 0.13 -0.06 0.03 -0.07 0.01 32 6 -0.04 0.04 -0.05 0.00 -0.10 0.04 0.02 0.04 -0.00 33 6 -0.03 -0.01 -0.05 0.00 -0.01 -0.03 0.02 0.01 0.03 34 1 -0.06 0.10 -0.04 -0.01 -0.17 0.03 0.04 0.07 -0.01 35 1 0.05 0.12 -0.09 -0.02 -0.29 0.13 0.00 0.13 -0.05 36 1 -0.11 -0.09 0.10 0.06 0.22 -0.08 0.02 -0.11 0.02 37 1 0.03 0.16 -0.07 -0.08 -0.27 0.15 0.03 0.12 -0.07 38 1 -0.08 0.09 -0.00 -0.06 -0.15 0.04 0.06 0.05 -0.03 39 6 0.04 0.06 0.19 0.02 -0.07 -0.03 -0.02 0.02 -0.05 40 6 -0.05 -0.00 0.04 -0.00 0.02 -0.01 0.03 -0.01 -0.01 41 6 -0.05 -0.05 -0.07 -0.02 0.04 0.01 0.02 -0.01 0.02 42 6 0.05 0.08 0.08 -0.03 0.05 -0.04 -0.01 -0.06 0.00 43 6 -0.02 -0.00 -0.08 0.04 0.01 0.00 -0.02 -0.01 0.03 44 6 -0.04 0.01 -0.01 0.06 -0.00 -0.03 -0.02 -0.01 0.01 45 1 -0.12 -0.01 -0.13 0.06 0.04 0.00 0.02 -0.02 0.04 46 1 -0.08 -0.05 -0.21 0.04 -0.02 0.07 0.01 0.03 0.05 47 1 0.11 0.12 0.15 -0.05 0.04 -0.04 -0.01 -0.06 -0.01 48 1 -0.09 -0.16 -0.20 0.01 0.05 0.05 0.02 0.03 0.05 49 1 -0.09 -0.05 -0.06 0.03 0.10 -0.01 0.03 -0.03 0.03 34 35 36 A A A Frequencies -- 520.7398 547.2238 630.5750 Red. masses -- 4.6151 5.2039 6.4353 Frc consts -- 0.7373 0.9181 1.5076 IR Inten -- 23.5761 9.0283 0.3131 Atom AN X Y Z X Y Z X Y Z 1 15 0.11 0.14 0.06 -0.06 0.04 0.00 -0.02 -0.01 0.00 2 6 -0.00 -0.02 -0.01 0.25 -0.21 -0.06 -0.00 -0.00 0.00 3 17 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 4 1 0.05 0.04 0.01 0.28 -0.17 -0.03 -0.01 -0.01 -0.00 5 1 0.05 0.06 0.00 0.29 -0.18 -0.05 -0.00 -0.00 -0.00 6 6 0.01 -0.01 -0.00 0.26 0.03 -0.00 0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 -0.02 0.06 -0.12 0.00 0.00 0.00 8 6 -0.00 0.00 -0.01 -0.11 0.00 -0.12 -0.00 -0.00 -0.00 9 6 -0.01 0.00 -0.00 -0.18 0.22 0.05 0.00 0.00 -0.00 10 6 -0.00 0.00 0.01 -0.10 -0.06 0.12 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.01 -0.00 0.01 0.14 0.00 0.00 0.00 12 1 -0.01 -0.00 0.00 -0.24 -0.01 0.04 0.00 0.00 0.00 13 1 0.01 0.01 0.00 -0.07 -0.28 -0.02 -0.00 -0.01 -0.00 14 1 -0.02 -0.00 -0.00 -0.16 0.24 0.05 0.00 0.00 0.00 15 1 0.00 0.00 -0.00 -0.07 -0.25 -0.09 -0.01 -0.01 -0.00 16 1 -0.01 0.01 0.00 -0.26 -0.01 -0.02 -0.00 -0.00 0.00 17 6 -0.18 -0.05 0.04 0.05 -0.00 -0.00 0.01 -0.06 0.01 18 6 0.00 -0.06 0.01 0.00 -0.01 0.00 0.01 -0.09 -0.09 19 6 0.08 -0.01 0.00 -0.02 -0.00 0.00 -0.02 0.09 -0.10 20 6 -0.11 0.00 -0.03 0.03 0.01 -0.00 0.00 0.06 -0.01 21 6 0.08 0.02 -0.03 -0.02 -0.00 -0.00 -0.01 0.10 0.10 22 6 -0.01 -0.03 -0.01 0.01 -0.01 -0.00 0.01 -0.08 0.09 23 1 0.12 -0.04 -0.06 -0.03 -0.01 -0.00 0.02 -0.11 0.04 24 1 0.27 0.05 -0.04 -0.08 -0.01 -0.01 -0.03 0.13 0.04 25 1 -0.17 0.01 -0.03 0.04 0.01 -0.00 0.02 -0.11 -0.01 26 1 0.24 0.04 0.04 -0.07 -0.00 0.01 -0.03 0.13 -0.04 27 1 0.15 -0.04 -0.00 -0.03 -0.01 0.01 0.01 -0.12 -0.04 28 6 -0.03 -0.15 0.03 -0.03 -0.01 0.03 -0.02 0.00 0.00 29 6 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 30 6 0.00 0.07 -0.02 0.00 -0.00 -0.02 0.01 -0.00 -0.01 31 6 -0.02 -0.07 0.05 0.03 -0.02 -0.01 0.02 -0.00 -0.00 32 6 0.02 0.05 -0.03 0.02 0.01 0.01 0.00 0.01 0.02 33 6 -0.01 -0.02 -0.04 0.01 -0.00 0.03 -0.01 0.00 0.01 34 1 0.01 0.08 -0.10 0.04 0.02 -0.01 0.00 -0.01 -0.00 35 1 0.08 0.17 -0.09 -0.01 0.05 -0.01 -0.01 0.01 0.01 36 1 -0.02 -0.11 0.08 0.03 -0.02 -0.01 0.01 -0.01 -0.01 37 1 0.01 0.21 -0.07 -0.01 0.03 -0.02 -0.00 0.01 0.01 38 1 -0.04 0.09 -0.08 0.03 0.01 -0.02 0.01 -0.01 -0.01 39 6 -0.12 -0.07 -0.21 0.01 0.02 -0.01 -0.12 -0.00 0.06 40 6 -0.01 -0.02 -0.02 0.03 -0.00 -0.01 -0.22 0.20 0.01 41 6 0.07 0.03 0.09 0.01 -0.01 -0.00 0.15 0.21 -0.19 42 6 -0.04 -0.10 -0.11 0.00 -0.02 0.01 0.12 0.01 -0.05 43 6 0.02 0.04 0.09 -0.01 -0.01 0.01 0.24 -0.22 -0.01 44 6 -0.04 -0.00 0.02 -0.00 -0.00 0.00 -0.13 -0.20 0.17 45 1 0.04 0.07 0.19 0.01 -0.03 -0.00 -0.22 -0.07 0.15 46 1 0.12 0.17 0.25 -0.01 -0.00 -0.00 0.28 -0.10 -0.10 47 1 -0.07 -0.13 -0.18 -0.00 -0.02 0.01 -0.23 0.01 0.12 48 1 0.16 0.14 0.30 -0.01 0.01 -0.01 0.24 0.08 -0.18 49 1 0.05 0.02 0.16 0.02 -0.02 -0.01 -0.26 0.08 0.08 37 38 39 A A A Frequencies -- 631.2070 631.3918 634.9346 Red. masses -- 6.4332 6.4319 6.2911 Frc consts -- 1.5102 1.5107 1.4943 IR Inten -- 0.0041 0.0682 0.0984 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.06 3 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 1 0.00 -0.00 0.00 0.01 0.02 0.01 0.02 -0.03 -0.11 5 1 -0.02 -0.02 -0.00 0.01 0.01 0.00 -0.02 0.09 -0.08 6 6 0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.03 -0.13 7 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.21 0.15 -0.16 8 6 0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.21 0.08 0.27 9 6 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.03 0.14 10 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.23 -0.17 0.20 11 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.20 -0.07 -0.23 12 1 -0.01 0.00 0.01 -0.00 0.00 0.01 0.08 0.01 -0.28 13 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.11 -0.12 0.30 14 1 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.06 -0.28 15 1 0.00 -0.00 -0.02 0.00 -0.00 -0.02 -0.09 -0.01 0.33 16 1 0.00 -0.01 0.01 0.01 -0.00 0.01 -0.10 0.10 -0.26 17 6 -0.00 0.01 -0.02 -0.02 0.13 -0.00 0.00 0.01 -0.00 18 6 -0.00 0.03 0.01 -0.02 0.20 0.21 0.00 0.01 0.01 19 6 0.00 -0.00 0.02 0.03 -0.21 0.24 0.00 -0.01 0.01 20 6 0.00 -0.01 0.02 0.01 -0.13 0.00 -0.00 -0.01 0.00 21 6 0.00 -0.03 -0.02 0.02 -0.22 -0.23 0.00 -0.01 -0.01 22 6 -0.00 0.00 -0.02 -0.03 0.19 -0.22 -0.00 0.01 -0.01 23 1 -0.00 0.02 0.01 -0.02 0.27 -0.09 -0.01 0.01 -0.00 24 1 0.00 -0.03 -0.02 0.05 -0.30 -0.10 0.00 -0.01 -0.00 25 1 -0.00 0.02 0.02 -0.03 0.25 -0.00 -0.01 0.01 0.00 26 1 0.00 -0.02 -0.01 0.05 -0.29 0.10 -0.00 -0.01 0.00 27 1 -0.01 0.03 0.02 -0.03 0.27 0.08 -0.01 0.01 0.00 28 6 -0.06 -0.04 -0.12 -0.01 0.00 0.01 -0.00 -0.00 -0.00 29 6 0.12 -0.14 -0.26 -0.01 0.01 0.01 0.00 -0.01 -0.01 30 6 0.33 -0.01 0.12 -0.03 -0.00 -0.02 0.01 0.00 0.00 31 6 0.06 0.05 0.12 0.01 -0.01 -0.01 0.00 0.00 0.01 32 6 -0.12 0.15 0.29 0.01 -0.00 -0.01 -0.01 0.01 0.01 33 6 -0.30 0.01 -0.10 0.02 0.00 0.02 -0.01 -0.00 -0.00 34 1 -0.21 -0.07 -0.22 0.02 0.00 0.01 -0.01 -0.00 -0.01 35 1 0.04 0.12 0.32 -0.01 0.01 -0.02 0.00 0.01 0.01 36 1 -0.12 -0.09 -0.24 0.02 -0.00 0.01 -0.01 -0.01 -0.01 37 1 0.23 0.05 0.25 -0.03 0.01 -0.02 0.01 0.00 0.01 38 1 -0.04 -0.13 -0.27 0.01 0.00 0.01 -0.00 -0.01 -0.01 39 6 0.00 0.00 0.00 -0.05 0.02 0.02 -0.00 0.00 0.00 40 6 0.00 0.00 0.00 -0.08 0.09 -0.00 -0.01 0.00 -0.00 41 6 -0.00 -0.00 -0.00 0.08 0.09 -0.08 0.00 0.01 -0.00 42 6 0.00 0.00 0.00 0.06 -0.01 -0.02 0.00 -0.00 -0.00 43 6 -0.00 -0.00 -0.00 0.09 -0.09 0.00 0.01 -0.01 0.00 44 6 0.00 0.00 0.00 -0.07 -0.08 0.08 -0.00 -0.00 0.00 45 1 -0.00 -0.00 -0.00 -0.10 -0.04 0.07 -0.01 -0.00 0.00 46 1 -0.00 -0.01 -0.01 0.12 -0.03 -0.05 0.01 -0.00 -0.00 47 1 0.00 0.00 0.01 -0.10 -0.02 0.05 -0.01 -0.00 0.00 48 1 -0.00 -0.01 -0.01 0.11 0.05 -0.08 0.01 0.00 -0.00 49 1 0.00 0.00 0.00 -0.11 0.02 0.03 -0.01 0.00 0.00 40 41 42 A A A Frequencies -- 692.1276 703.5379 706.8995 Red. masses -- 6.4385 1.9504 2.3791 Frc consts -- 1.8172 0.5688 0.7004 IR Inten -- 0.9900 14.8187 14.5625 Atom AN X Y Z X Y Z X Y Z 1 15 0.05 0.05 0.03 -0.00 0.01 0.00 0.00 0.01 -0.02 2 6 0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 3 17 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 1 0.04 0.05 0.02 0.01 0.01 -0.00 0.01 0.02 0.01 5 1 0.04 0.05 0.01 -0.00 0.01 0.01 -0.02 -0.02 -0.00 6 6 0.01 0.01 0.00 -0.06 -0.10 -0.02 0.00 -0.00 -0.00 7 6 -0.01 -0.01 -0.00 0.04 0.07 0.02 0.00 0.00 -0.00 8 6 0.01 0.01 0.00 -0.08 -0.13 -0.02 -0.00 -0.00 -0.00 9 6 -0.01 -0.01 -0.00 0.05 0.07 0.01 -0.00 0.00 0.00 10 6 0.01 0.01 0.00 -0.07 -0.13 -0.03 -0.00 -0.00 0.00 11 6 -0.01 -0.01 -0.00 0.04 0.07 0.01 0.00 -0.00 0.00 12 1 -0.02 -0.03 -0.01 0.27 0.46 0.07 0.01 0.01 0.00 13 1 0.01 0.01 0.00 0.07 0.13 0.02 0.01 0.01 0.00 14 1 -0.02 -0.03 -0.01 0.28 0.47 0.09 0.01 0.01 0.00 15 1 0.01 0.01 0.00 0.07 0.12 0.03 0.01 0.01 0.00 16 1 -0.02 -0.03 -0.01 0.26 0.43 0.09 0.00 0.01 0.00 17 6 0.01 -0.00 -0.18 -0.00 -0.00 -0.00 -0.07 -0.01 0.03 18 6 -0.04 0.14 -0.05 -0.00 0.00 -0.00 0.06 -0.02 0.01 19 6 0.00 0.15 -0.03 -0.00 0.00 -0.00 -0.07 -0.04 0.01 20 6 -0.02 0.00 0.19 0.00 0.00 0.00 0.05 0.00 -0.03 21 6 0.04 -0.15 -0.04 -0.00 -0.00 -0.00 -0.08 0.02 0.01 22 6 -0.00 -0.15 -0.05 0.00 -0.00 -0.00 0.05 0.03 0.01 23 1 -0.02 -0.08 0.09 0.00 -0.00 0.00 0.23 0.04 -0.02 24 1 0.04 -0.04 -0.24 0.00 -0.00 -0.01 0.04 0.01 0.04 25 1 -0.04 0.01 0.19 0.00 0.00 0.00 0.26 0.03 -0.04 26 1 0.03 0.04 -0.22 0.00 0.00 -0.00 0.03 -0.01 0.05 27 1 -0.04 0.06 0.10 0.00 0.00 0.00 0.24 0.01 -0.02 28 6 -0.15 0.05 0.06 0.01 -0.00 -0.00 0.00 0.12 -0.05 29 6 -0.10 -0.03 -0.09 0.00 0.00 0.00 -0.03 -0.09 0.03 30 6 -0.10 -0.03 -0.11 0.00 0.00 0.00 0.01 0.12 -0.07 31 6 0.15 -0.06 -0.05 -0.01 0.00 0.00 0.00 -0.08 0.03 32 6 0.04 0.05 0.12 -0.00 -0.00 -0.01 0.02 0.13 -0.04 33 6 0.02 0.05 0.13 -0.00 -0.00 -0.00 -0.01 -0.08 0.05 34 1 0.11 0.00 0.02 -0.01 -0.01 0.00 -0.06 -0.39 0.19 35 1 -0.15 0.10 0.08 0.01 -0.01 -0.00 -0.03 -0.06 0.05 36 1 0.16 -0.04 -0.05 -0.01 -0.00 0.01 -0.06 -0.43 0.19 37 1 -0.20 0.08 0.02 0.01 -0.00 -0.00 -0.04 -0.06 0.04 38 1 0.05 -0.03 -0.09 -0.00 -0.00 0.01 -0.07 -0.39 0.17 39 6 0.04 -0.16 0.08 0.01 -0.00 0.02 -0.01 -0.05 -0.02 40 6 -0.14 -0.06 0.06 -0.01 -0.01 -0.01 -0.01 0.00 0.04 41 6 -0.12 -0.03 0.10 -0.00 0.01 0.02 -0.04 -0.03 -0.02 42 6 -0.04 0.16 -0.09 -0.01 0.00 -0.02 0.00 0.04 0.01 43 6 0.15 -0.02 -0.03 0.02 0.01 0.01 0.01 -0.02 -0.04 44 6 0.13 -0.05 -0.07 0.00 -0.01 -0.01 0.04 0.01 0.01 45 1 0.03 0.07 -0.10 -0.02 -0.02 -0.06 0.06 0.07 0.10 46 1 0.10 -0.18 0.10 0.00 -0.01 0.00 0.02 -0.03 0.04 47 1 -0.05 0.15 -0.11 -0.03 -0.02 -0.06 0.06 0.09 0.11 48 1 0.02 -0.19 0.15 -0.00 -0.02 0.00 0.01 -0.03 0.05 49 1 -0.10 0.07 -0.04 -0.03 -0.02 -0.05 0.04 0.07 0.11 43 44 45 A A A Frequencies -- 707.3388 707.9320 718.1074 Red. masses -- 2.2056 2.4727 4.7709 Frc consts -- 0.6502 0.7302 1.4495 IR Inten -- 29.6234 16.4564 9.4040 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.01 -0.00 -0.02 0.01 -0.01 -0.02 -0.04 0.13 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 3 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 0.02 0.03 0.01 0.01 0.02 0.01 -0.04 -0.11 -0.07 5 1 0.01 -0.00 -0.00 -0.00 -0.02 -0.00 0.03 0.12 -0.00 6 6 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.01 0.02 0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 10 6 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.00 0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 12 1 0.01 0.01 0.00 -0.04 -0.07 -0.01 -0.01 -0.01 -0.01 13 1 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.01 -0.01 -0.00 14 1 0.01 0.01 0.00 -0.05 -0.08 -0.02 -0.01 -0.01 0.00 15 1 -0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.02 -0.00 16 1 0.01 0.01 0.00 -0.04 -0.07 -0.01 -0.00 -0.01 -0.01 17 6 -0.12 -0.01 0.00 -0.05 -0.00 0.02 -0.05 -0.01 -0.17 18 6 0.08 0.01 -0.00 0.04 -0.01 0.00 0.01 0.15 -0.06 19 6 -0.13 -0.01 0.01 -0.05 -0.02 0.01 -0.07 0.16 -0.06 20 6 0.08 0.01 0.00 0.04 0.00 -0.02 0.02 0.01 0.19 21 6 -0.13 -0.02 0.00 -0.06 0.01 0.00 -0.03 -0.17 -0.05 22 6 0.09 0.01 -0.01 0.04 0.02 0.00 0.04 -0.16 -0.05 23 1 0.40 0.04 -0.01 0.15 0.03 -0.01 0.19 -0.07 0.07 24 1 0.08 0.00 -0.00 0.00 0.00 0.02 0.09 -0.04 -0.26 25 1 0.44 0.05 -0.01 0.18 0.02 -0.02 0.21 0.02 0.18 26 1 0.08 0.01 -0.00 0.01 -0.00 0.02 0.07 0.06 -0.27 27 1 0.41 0.05 -0.01 0.17 0.02 -0.02 0.17 0.10 0.07 28 6 -0.01 -0.07 0.03 0.03 -0.00 -0.02 0.07 0.01 -0.04 29 6 0.01 0.05 -0.03 0.02 -0.00 0.02 0.04 0.01 0.05 30 6 -0.01 -0.08 0.04 0.02 0.02 0.02 0.04 0.05 0.03 31 6 0.01 0.05 -0.02 -0.03 0.01 0.01 -0.07 0.02 0.02 32 6 -0.01 -0.08 0.03 -0.00 -0.00 -0.03 0.00 0.00 -0.09 33 6 0.01 0.05 -0.03 -0.01 -0.02 -0.02 -0.00 -0.04 -0.06 34 1 0.04 0.26 -0.13 -0.03 -0.03 0.01 -0.07 -0.20 0.07 35 1 0.01 0.05 -0.03 0.03 -0.03 -0.02 0.06 -0.20 0.01 36 1 0.05 0.28 -0.13 -0.04 -0.03 0.03 -0.10 -0.20 0.15 37 1 0.01 0.05 -0.03 0.05 -0.02 -0.00 0.06 -0.18 0.05 38 1 0.04 0.26 -0.12 -0.01 -0.02 0.03 -0.05 -0.17 0.13 39 6 -0.01 -0.03 -0.03 0.06 0.03 0.13 -0.01 0.10 -0.03 40 6 -0.00 0.00 0.03 -0.07 -0.05 -0.07 0.08 0.03 -0.07 41 6 -0.03 -0.02 -0.02 0.04 0.06 0.14 0.09 0.04 -0.06 42 6 0.00 0.03 0.01 -0.04 -0.01 -0.09 0.01 -0.11 0.04 43 6 -0.00 -0.02 -0.04 0.09 0.05 0.12 -0.09 0.03 0.04 44 6 0.02 0.01 0.02 -0.02 -0.06 -0.10 -0.09 0.02 0.02 45 1 0.06 0.07 0.11 -0.17 -0.18 -0.39 -0.03 -0.05 0.04 46 1 0.03 0.00 0.05 -0.01 -0.07 -0.05 -0.04 0.15 -0.01 47 1 0.06 0.09 0.12 -0.21 -0.19 -0.44 0.01 -0.10 0.06 48 1 0.02 -0.00 0.06 -0.03 -0.08 -0.06 0.01 0.18 -0.05 49 1 0.05 0.07 0.12 -0.21 -0.19 -0.40 0.06 -0.03 -0.00 46 47 48 A A A Frequencies -- 720.6293 759.8478 761.9544 Red. masses -- 5.0598 1.5272 1.5886 Frc consts -- 1.5481 0.5195 0.5434 IR Inten -- 11.6805 18.6293 21.0738 Atom AN X Y Z X Y Z X Y Z 1 15 0.11 -0.10 -0.02 -0.02 -0.00 0.00 -0.01 -0.00 -0.02 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 3 17 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 1 -0.05 -0.05 -0.02 0.01 -0.00 -0.01 0.02 0.04 0.02 5 1 -0.04 -0.04 -0.01 0.02 0.03 0.00 -0.01 -0.02 -0.00 6 6 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 7 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 10 6 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.03 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.02 0.06 0.01 -0.00 -0.00 -0.00 0.02 0.01 0.00 14 1 0.04 0.06 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 15 1 0.02 0.06 0.02 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.03 0.04 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.03 -0.00 0.02 0.11 0.01 -0.00 0.09 0.01 0.00 18 6 0.01 -0.01 -0.00 -0.07 -0.01 0.00 -0.05 -0.01 0.01 19 6 -0.03 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 20 6 0.00 -0.00 -0.03 -0.08 -0.01 0.00 -0.06 -0.01 -0.01 21 6 -0.04 0.03 0.02 -0.01 -0.00 0.00 -0.00 0.01 0.01 22 6 0.00 0.03 0.02 -0.06 -0.01 0.00 -0.05 0.01 0.01 23 1 0.16 0.03 -0.01 0.16 0.01 -0.00 0.10 0.02 -0.00 24 1 0.13 0.03 0.05 0.44 0.05 -0.02 0.31 0.04 0.02 25 1 0.19 -0.00 -0.03 0.39 0.04 -0.01 0.26 0.02 -0.02 26 1 0.12 0.01 0.01 0.45 0.05 -0.01 0.32 0.03 0.01 27 1 0.16 0.01 -0.02 0.19 0.02 -0.01 0.11 0.01 -0.01 28 6 -0.15 0.04 0.06 0.02 0.06 -0.03 -0.01 -0.05 0.03 29 6 -0.12 -0.02 -0.12 0.00 -0.04 0.03 0.01 0.03 -0.01 30 6 -0.13 -0.04 -0.12 0.01 0.00 0.01 0.00 0.00 -0.00 31 6 0.17 -0.05 -0.07 -0.02 -0.04 0.02 0.01 0.04 -0.02 32 6 0.02 0.07 0.16 -0.00 -0.00 -0.01 -0.00 0.00 0.00 33 6 0.01 0.08 0.14 -0.01 -0.04 0.02 0.01 0.03 -0.01 34 1 0.10 -0.03 0.05 0.01 0.09 -0.04 -0.01 -0.07 0.04 35 1 -0.22 0.05 0.16 0.05 0.23 -0.12 -0.04 -0.20 0.10 36 1 0.16 -0.08 -0.05 0.02 0.19 -0.09 -0.03 -0.17 0.08 37 1 -0.27 0.03 0.07 0.06 0.23 -0.12 -0.03 -0.21 0.10 38 1 0.02 -0.07 -0.10 0.02 0.09 -0.03 -0.01 -0.08 0.04 39 6 -0.00 0.14 -0.01 -0.02 -0.02 -0.04 0.04 0.04 0.09 40 6 0.09 0.03 -0.08 0.01 0.01 0.03 -0.03 -0.03 -0.05 41 6 0.12 0.05 -0.02 -0.00 0.00 0.00 -0.01 -0.00 -0.00 42 6 0.02 -0.13 0.04 0.01 0.02 0.03 -0.03 -0.03 -0.06 43 6 -0.12 0.07 0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 44 6 -0.13 0.04 0.01 0.02 0.01 0.02 -0.02 -0.03 -0.05 45 1 -0.12 -0.13 -0.11 -0.02 -0.03 -0.06 0.05 0.06 0.12 46 1 -0.13 0.15 -0.16 -0.08 -0.10 -0.17 0.16 0.17 0.33 47 1 -0.05 -0.23 -0.15 -0.07 -0.07 -0.15 0.13 0.15 0.28 48 1 -0.06 0.11 -0.20 -0.09 -0.09 -0.18 0.16 0.16 0.34 49 1 -0.01 -0.14 -0.18 -0.03 -0.04 -0.07 0.05 0.06 0.13 49 50 51 A A A Frequencies -- 763.1125 772.4154 827.5590 Red. masses -- 1.6108 1.7758 4.5458 Frc consts -- 0.5527 0.6242 1.8342 IR Inten -- 21.4330 10.7765 2.2356 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.02 0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.25 -0.16 -0.04 3 17 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 -0.01 -0.01 -0.00 -0.04 0.01 0.02 0.32 -0.18 -0.08 5 1 0.01 -0.00 0.00 -0.00 -0.03 -0.00 0.31 -0.14 -0.03 6 6 0.01 0.02 0.00 0.10 0.16 0.03 0.01 0.02 0.00 7 6 -0.01 -0.01 -0.00 -0.04 -0.07 -0.02 -0.06 0.00 0.18 8 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.11 0.02 0.23 9 6 -0.01 -0.01 -0.00 -0.07 -0.10 -0.02 0.12 -0.08 -0.02 10 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.13 0.11 -0.20 11 6 -0.01 -0.01 -0.00 -0.04 -0.08 -0.00 -0.08 0.07 -0.16 12 1 0.01 0.02 0.00 0.06 0.10 0.03 -0.01 0.05 -0.14 13 1 0.03 0.06 0.01 0.29 0.46 0.08 -0.33 0.25 -0.02 14 1 0.03 0.05 0.01 0.26 0.46 0.09 0.16 -0.01 -0.00 15 1 0.03 0.05 0.01 0.28 0.45 0.09 -0.33 0.20 0.13 16 1 0.01 0.01 0.00 0.06 0.10 0.02 -0.02 -0.05 0.14 17 6 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 18 6 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 0.02 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 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 23 1 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 24 1 -0.10 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 25 1 -0.09 -0.02 0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 26 1 -0.10 -0.01 -0.01 -0.00 0.00 0.00 0.02 0.00 -0.00 27 1 -0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 0.02 0.11 -0.05 0.00 -0.01 0.01 -0.00 -0.01 0.00 29 6 -0.01 -0.06 0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 31 6 -0.01 -0.07 0.03 -0.00 0.01 -0.00 -0.00 0.01 -0.00 32 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 33 6 -0.01 -0.06 0.03 0.00 0.00 -0.01 -0.00 -0.01 0.00 34 1 0.02 0.15 -0.07 -0.00 -0.01 0.00 0.01 0.04 -0.03 35 1 0.07 0.40 -0.18 0.00 -0.04 0.01 0.00 -0.00 -0.00 36 1 0.06 0.32 -0.16 -0.01 -0.03 0.02 -0.01 -0.03 0.02 37 1 0.06 0.39 -0.18 0.00 -0.04 0.02 -0.00 -0.06 0.03 38 1 0.02 0.13 -0.07 -0.00 -0.01 0.01 -0.01 -0.04 0.01 39 6 0.03 0.05 0.07 -0.01 -0.01 -0.01 0.00 0.00 0.00 40 6 -0.01 -0.02 -0.05 0.00 0.00 0.01 -0.00 -0.00 -0.00 41 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 42 6 -0.02 -0.04 -0.05 0.00 0.01 0.01 -0.00 0.00 -0.00 43 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 44 6 -0.03 -0.02 -0.04 0.01 0.00 0.01 0.01 0.00 0.00 45 1 0.04 0.04 0.09 -0.01 -0.01 -0.02 -0.01 -0.02 -0.03 46 1 0.12 0.16 0.27 -0.02 -0.02 -0.04 0.00 -0.01 0.00 47 1 0.11 0.11 0.24 -0.02 -0.02 -0.04 0.01 0.01 0.02 48 1 0.13 0.17 0.27 -0.02 -0.03 -0.04 0.01 0.01 0.03 49 1 0.06 0.05 0.10 -0.01 -0.01 -0.01 0.01 0.01 0.02 52 53 54 A A A Frequencies -- 851.1175 862.8917 863.4533 Red. masses -- 1.2567 1.2492 1.2508 Frc consts -- 0.5364 0.5480 0.5494 IR Inten -- 0.2562 0.0910 0.3634 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 6 -0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.01 3 17 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.00 0.09 0.05 0.02 0.03 0.01 -0.00 0.05 0.03 5 1 -0.02 -0.12 -0.01 -0.02 -0.02 -0.01 0.01 -0.01 0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 0.04 0.06 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 0.03 0.06 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.03 -0.06 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.04 -0.07 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 12 1 0.26 0.45 0.08 -0.01 -0.01 -0.00 0.01 0.01 0.01 13 1 0.23 0.37 0.07 -0.01 -0.02 -0.00 0.01 -0.00 -0.00 14 1 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 15 1 -0.24 -0.39 -0.08 0.01 0.02 0.01 0.00 -0.01 -0.00 16 1 -0.26 -0.43 -0.09 0.01 0.02 0.01 -0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.06 -0.01 0.00 -0.04 -0.00 0.00 19 6 -0.00 0.00 -0.00 -0.05 -0.00 0.00 -0.04 -0.00 0.00 20 6 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 0.05 0.00 -0.00 0.04 0.00 -0.00 22 6 0.00 0.00 -0.00 0.05 0.01 -0.00 0.04 0.00 -0.00 23 1 -0.02 -0.00 0.00 -0.35 -0.04 0.01 -0.25 -0.03 0.01 24 1 -0.02 -0.00 -0.00 -0.37 -0.04 0.01 -0.26 -0.03 0.01 25 1 -0.00 -0.00 0.00 -0.03 -0.00 0.00 -0.01 -0.00 0.00 26 1 0.02 0.00 -0.00 0.34 0.04 -0.01 0.24 0.03 -0.01 27 1 0.02 0.00 0.00 0.39 0.05 -0.01 0.28 0.03 -0.01 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 -0.01 -0.05 0.02 0.01 0.05 -0.02 30 6 -0.00 -0.00 0.00 -0.01 -0.04 0.02 0.01 0.04 -0.02 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 32 6 0.00 0.00 -0.00 0.01 0.04 -0.02 -0.01 -0.04 0.02 33 6 0.00 0.00 -0.00 0.01 0.05 -0.02 -0.01 -0.05 0.02 34 1 -0.00 -0.01 0.01 -0.05 -0.31 0.14 0.05 0.32 -0.15 35 1 0.00 -0.01 0.00 -0.05 -0.28 0.14 0.05 0.29 -0.14 36 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 37 1 0.00 0.01 -0.00 0.05 0.29 -0.14 -0.06 -0.31 0.14 38 1 0.00 0.01 -0.00 0.05 0.29 -0.14 -0.06 -0.30 0.14 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 -0.01 -0.02 -0.02 -0.03 41 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.03 42 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.02 0.03 44 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.03 45 1 0.01 0.01 0.02 -0.03 -0.03 -0.06 -0.09 -0.10 -0.19 46 1 0.01 0.01 0.02 -0.02 -0.02 -0.05 -0.10 -0.11 -0.21 47 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.02 48 1 -0.01 -0.01 -0.03 0.03 0.03 0.06 0.09 0.10 0.19 49 1 -0.01 -0.01 -0.02 0.02 0.03 0.05 0.10 0.11 0.21 55 56 57 A A A Frequencies -- 867.7630 900.4316 922.2070 Red. masses -- 1.2442 1.3232 1.4023 Frc consts -- 0.5520 0.6321 0.7026 IR Inten -- 0.8641 4.2666 0.5062 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.01 -0.04 0.14 -0.00 0.02 -0.01 3 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 1 0.01 0.02 0.01 0.05 -0.55 -0.34 0.02 0.07 0.03 5 1 0.01 -0.00 0.00 -0.02 0.69 0.03 -0.01 -0.07 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.04 -0.06 -0.01 7 6 -0.00 -0.00 0.00 0.01 0.03 -0.04 0.05 0.08 0.02 8 6 -0.00 -0.00 0.00 0.03 0.00 -0.02 -0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.06 -0.08 -0.02 10 6 0.00 0.00 0.00 -0.03 -0.00 -0.01 -0.00 -0.01 0.00 11 6 0.00 0.01 0.00 -0.00 0.01 -0.04 0.05 0.08 0.02 12 1 -0.02 -0.03 -0.01 -0.01 0.02 -0.04 -0.26 -0.46 -0.07 13 1 -0.01 -0.02 -0.00 0.01 0.12 0.04 0.02 0.03 0.01 14 1 0.00 0.01 -0.00 0.03 0.04 0.08 0.30 0.52 0.10 15 1 0.01 0.03 0.01 0.02 -0.11 -0.02 0.00 0.01 0.00 16 1 0.01 0.02 0.01 -0.04 -0.09 -0.08 -0.28 -0.46 -0.09 17 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.03 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 20 6 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 21 6 0.03 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 22 6 0.03 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 23 1 -0.18 -0.02 0.00 -0.05 -0.01 0.00 -0.00 -0.00 -0.00 24 1 -0.22 -0.02 0.01 -0.04 -0.00 0.01 0.00 -0.00 0.00 25 1 -0.03 -0.00 0.00 0.02 0.01 -0.01 0.00 -0.00 -0.00 26 1 0.18 0.02 -0.00 0.06 0.00 0.02 -0.00 -0.00 -0.00 27 1 0.22 0.03 -0.01 0.01 0.00 -0.01 -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 0.00 0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 30 6 0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 -0.00 -0.02 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 33 6 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 34 1 0.02 0.14 -0.07 0.01 -0.00 -0.01 -0.00 -0.00 0.00 35 1 0.02 0.12 -0.06 -0.01 0.02 -0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 37 1 -0.02 -0.13 0.06 -0.00 -0.02 0.00 -0.00 0.00 -0.00 38 1 -0.02 -0.13 0.06 -0.00 -0.01 0.01 0.00 -0.00 0.00 39 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 6 0.03 0.03 0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 41 6 0.02 0.02 0.05 -0.01 -0.00 0.00 0.00 -0.00 -0.00 42 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 43 6 -0.03 -0.03 -0.05 0.01 -0.00 -0.00 0.00 0.00 0.00 44 6 -0.02 -0.02 -0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.00 45 1 0.15 0.17 0.34 -0.00 -0.01 -0.01 0.01 0.01 0.02 46 1 0.17 0.19 0.37 0.01 -0.00 0.01 -0.01 -0.01 -0.02 47 1 0.01 0.01 0.03 0.01 0.01 0.01 -0.01 -0.01 -0.02 48 1 -0.16 -0.17 -0.34 0.00 -0.00 0.01 0.00 0.00 0.00 49 1 -0.16 -0.18 -0.35 -0.01 -0.00 -0.01 0.01 0.01 0.02 58 59 60 A A A Frequencies -- 935.9022 938.7955 941.3951 Red. masses -- 1.3214 1.3263 1.3251 Frc consts -- 0.6819 0.6887 0.6919 IR Inten -- 0.9086 0.3849 0.0910 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 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.06 -0.03 -0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 5 1 -0.03 -0.09 -0.01 -0.06 -0.04 -0.02 -0.01 -0.01 -0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 13 1 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 14 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 0.00 15 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.01 17 6 -0.04 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.00 18 6 0.09 0.01 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 19 6 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 20 6 -0.10 -0.01 0.00 0.01 0.00 -0.00 0.03 0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 22 6 0.08 0.01 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 23 1 -0.52 -0.06 0.02 0.06 0.01 -0.00 0.14 0.01 -0.01 24 1 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 25 1 0.56 0.06 -0.02 -0.07 -0.01 0.00 -0.16 -0.01 0.01 26 1 0.14 0.02 -0.00 -0.01 -0.00 0.00 -0.05 -0.00 0.00 27 1 -0.52 -0.06 0.02 0.07 0.01 -0.00 0.15 0.01 -0.01 28 6 0.00 -0.00 0.00 -0.01 -0.03 0.02 -0.00 0.00 0.00 29 6 0.00 0.01 -0.00 0.01 0.08 -0.03 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 6 0.00 -0.01 0.01 -0.02 -0.09 0.04 -0.00 0.00 -0.00 32 6 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.00 33 6 -0.00 0.01 -0.01 0.01 0.08 -0.04 -0.00 -0.00 0.00 34 1 -0.01 -0.05 0.03 -0.08 -0.50 0.23 -0.00 0.01 -0.00 35 1 0.01 0.02 -0.01 0.02 0.12 -0.06 0.00 0.01 -0.01 36 1 0.01 0.06 -0.02 0.09 0.51 -0.24 -0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 0.01 0.04 -0.02 -0.00 -0.01 0.01 38 1 -0.01 -0.06 0.03 -0.09 -0.48 0.23 0.00 0.00 -0.00 39 6 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.02 -0.03 40 6 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.03 0.04 0.08 41 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 42 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.04 -0.04 -0.08 43 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 44 6 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.03 0.03 0.07 45 1 -0.05 -0.06 -0.12 0.00 0.01 0.01 -0.19 -0.21 -0.42 46 1 0.01 0.01 0.02 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 47 1 0.06 0.07 0.13 -0.00 -0.00 -0.02 0.22 0.24 0.47 48 1 0.00 0.01 0.01 0.00 -0.01 0.00 0.05 0.05 0.10 49 1 -0.06 -0.06 -0.12 0.00 0.01 0.01 -0.21 -0.23 -0.45 61 62 63 A A A Frequencies -- 965.2228 978.9276 979.2806 Red. masses -- 1.3533 1.3580 1.3627 Frc consts -- 0.7428 0.7668 0.7699 IR Inten -- 0.0976 1.5351 0.8222 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 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 3 17 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 -0.03 -0.03 -0.07 -0.06 -0.02 -0.00 -0.04 -0.02 5 1 -0.05 0.01 -0.01 -0.03 -0.08 -0.01 -0.10 -0.07 -0.03 6 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 0.04 0.07 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 8 6 -0.05 -0.08 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 0.05 0.08 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 -0.04 -0.07 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 0.21 0.38 0.06 0.00 0.00 0.01 -0.01 -0.01 -0.00 13 1 -0.26 -0.44 -0.08 -0.00 -0.01 -0.00 -0.00 0.01 0.00 14 1 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.01 0.00 0.01 15 1 0.27 0.45 0.09 -0.01 -0.00 -0.00 -0.00 -0.02 -0.00 16 1 -0.23 -0.40 -0.10 0.00 0.01 0.00 0.01 0.02 -0.00 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 0.07 0.01 -0.00 -0.01 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.08 -0.01 0.00 0.01 0.00 -0.00 20 6 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 21 6 0.00 0.00 0.00 0.08 0.01 -0.00 -0.01 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.08 -0.01 0.00 0.01 0.00 -0.00 23 1 0.01 -0.00 0.00 0.44 0.05 -0.02 -0.07 -0.01 0.00 24 1 -0.00 -0.00 0.00 -0.41 -0.05 0.01 0.07 0.01 -0.00 25 1 -0.01 -0.00 -0.00 -0.05 -0.01 0.00 0.01 0.00 0.00 26 1 0.00 -0.00 -0.00 0.45 0.05 -0.02 -0.08 -0.01 -0.00 27 1 0.01 0.00 -0.00 -0.37 -0.05 0.01 0.07 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 -0.00 -0.01 0.00 -0.01 -0.08 0.04 30 6 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.08 -0.04 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 32 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.08 0.04 33 6 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.07 -0.04 34 1 -0.00 0.00 0.00 -0.01 -0.03 0.02 -0.07 -0.37 0.18 35 1 0.00 0.01 -0.01 0.01 0.05 -0.03 0.08 0.44 -0.21 36 1 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 -0.03 0.01 37 1 -0.00 -0.01 0.00 -0.01 -0.05 0.02 -0.08 -0.45 0.20 38 1 0.00 0.02 -0.01 0.01 0.05 -0.02 0.09 0.46 -0.21 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 0.01 0.02 0.03 0.00 0.00 0.00 41 6 0.00 0.00 0.00 -0.02 -0.02 -0.04 -0.00 -0.00 -0.00 42 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 43 6 -0.00 -0.00 -0.00 0.02 0.02 0.04 0.00 0.00 0.00 44 6 0.00 -0.00 -0.00 -0.01 -0.02 -0.04 -0.00 -0.00 -0.00 45 1 0.00 -0.00 0.00 0.09 0.10 0.20 0.01 0.01 0.02 46 1 0.01 0.00 0.01 -0.09 -0.11 -0.19 -0.00 -0.00 -0.01 47 1 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 48 1 -0.00 -0.01 -0.01 0.09 0.10 0.20 0.01 0.01 0.02 49 1 0.01 0.01 0.01 -0.09 -0.09 -0.18 -0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 981.8342 990.6746 1001.6234 Red. masses -- 1.3535 1.2591 1.2471 Frc consts -- 0.7688 0.7281 0.7372 IR Inten -- 0.1350 0.7738 61.9036 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 -0.02 -0.01 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 3 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 4 1 0.06 0.05 0.02 -0.04 -0.05 -0.02 0.36 0.45 0.19 5 1 0.04 0.06 0.01 -0.05 -0.04 -0.01 0.43 0.46 0.11 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 7 6 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.02 -0.02 0.04 8 6 -0.00 -0.00 -0.00 0.04 0.06 0.02 0.01 0.01 -0.01 9 6 0.00 0.00 0.00 -0.03 -0.08 -0.02 -0.04 0.01 0.00 10 6 -0.00 0.00 0.00 0.04 0.07 0.01 0.01 0.00 0.01 11 6 -0.00 -0.00 -0.00 -0.03 -0.03 0.01 0.01 -0.01 -0.04 12 1 0.00 0.01 -0.00 0.13 0.24 0.06 0.03 0.06 -0.04 13 1 -0.00 0.00 0.00 -0.26 -0.45 -0.09 -0.03 -0.07 -0.00 14 1 -0.01 -0.01 -0.00 0.28 0.45 0.09 -0.00 0.07 0.01 15 1 0.01 0.02 0.00 -0.25 -0.43 -0.08 -0.03 -0.04 -0.02 16 1 -0.00 -0.00 -0.00 0.13 0.24 0.03 0.01 0.01 0.05 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 18 6 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.03 0.01 19 6 0.04 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 20 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.03 21 6 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 0.01 22 6 0.04 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.02 23 1 -0.25 -0.03 0.01 -0.01 0.00 0.00 0.11 -0.02 0.00 24 1 0.19 0.02 -0.01 0.02 0.00 -0.00 -0.19 -0.01 0.02 25 1 0.07 0.01 -0.00 -0.01 0.00 0.00 0.18 0.01 -0.04 26 1 -0.25 -0.03 0.01 -0.01 -0.00 0.00 -0.09 -0.02 0.00 27 1 0.19 0.02 -0.01 0.02 0.00 -0.00 -0.04 0.01 0.04 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.02 30 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.02 32 6 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 33 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.03 0.01 0.01 34 1 0.01 0.03 -0.02 -0.00 0.02 -0.01 0.04 -0.06 0.01 35 1 -0.01 -0.04 0.02 -0.00 -0.01 0.00 -0.01 -0.04 0.02 36 1 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.12 -0.06 37 1 0.01 0.04 -0.02 0.00 0.02 -0.01 -0.01 -0.13 0.05 38 1 -0.01 -0.05 0.02 -0.00 -0.01 0.01 0.01 0.06 -0.06 39 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 40 6 0.02 0.03 0.06 0.00 -0.00 0.00 -0.03 0.01 0.00 41 6 -0.03 -0.03 -0.07 -0.00 -0.00 0.00 0.02 0.01 0.00 42 6 0.01 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.03 -0.00 43 6 0.02 0.03 0.06 0.00 -0.00 0.00 -0.01 0.01 0.01 44 6 -0.03 -0.03 -0.07 -0.00 -0.00 -0.00 0.02 0.01 -0.01 45 1 0.18 0.20 0.39 0.00 0.00 0.01 0.02 0.01 -0.01 46 1 -0.15 -0.16 -0.32 0.00 -0.00 -0.00 -0.04 -0.01 -0.05 47 1 -0.03 -0.04 -0.07 -0.00 0.00 -0.00 0.05 0.01 0.09 48 1 0.18 0.19 0.36 0.00 0.00 0.00 -0.02 -0.03 -0.08 49 1 -0.16 -0.17 -0.32 0.00 -0.00 -0.00 -0.02 0.02 0.04 67 68 69 A A A Frequencies -- 1006.4152 1007.6156 1009.2748 Red. masses -- 1.2724 1.2797 1.3068 Frc consts -- 0.7593 0.7655 0.7843 IR Inten -- 2.7506 1.7513 4.9311 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 6 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.04 -0.08 -0.04 -0.01 -0.06 -0.03 -0.15 -0.14 -0.05 5 1 -0.10 -0.09 -0.03 -0.12 -0.08 -0.03 -0.07 -0.11 -0.02 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.02 8 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 9 6 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.02 -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 0.01 -0.00 0.00 0.01 -0.01 0.00 0.02 12 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.03 13 1 0.00 0.02 0.00 -0.00 0.01 0.00 0.01 0.01 -0.00 14 1 0.01 -0.02 0.00 0.01 -0.01 0.01 0.01 -0.02 -0.01 15 1 0.01 0.01 0.01 0.01 -0.00 0.00 0.00 0.01 0.01 16 1 -0.00 0.01 -0.02 -0.00 0.00 -0.02 -0.01 -0.00 -0.02 17 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 -0.01 -0.00 -0.03 -0.01 -0.00 -0.01 -0.02 -0.01 19 6 0.02 0.00 -0.00 0.07 0.01 -0.00 0.02 0.01 -0.00 20 6 -0.02 -0.00 0.01 -0.08 -0.01 0.01 -0.02 -0.00 0.02 21 6 0.01 -0.00 -0.00 0.07 0.01 -0.00 0.02 -0.00 -0.00 22 6 -0.00 0.01 -0.00 -0.04 0.00 -0.00 -0.01 0.01 -0.01 23 1 0.02 0.01 -0.00 0.28 0.04 -0.01 0.07 0.03 -0.01 24 1 -0.07 -0.01 0.00 -0.47 -0.05 0.01 -0.12 -0.02 0.00 25 1 0.10 0.01 0.01 0.51 0.06 -0.01 0.14 0.02 0.02 26 1 -0.10 -0.01 0.00 -0.44 -0.05 0.01 -0.14 -0.01 0.00 27 1 0.06 0.00 -0.01 0.23 0.02 -0.02 0.09 -0.00 -0.02 28 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 -0.00 0.01 0.01 0.00 0.02 0.01 -0.01 -0.03 0.00 30 6 -0.00 -0.01 0.00 -0.00 -0.02 0.01 0.01 0.06 -0.03 31 6 0.01 0.01 -0.01 0.02 0.02 -0.02 -0.02 -0.08 0.04 32 6 -0.00 -0.01 0.00 -0.00 -0.02 0.01 0.01 0.07 -0.04 33 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.03 0.02 34 1 -0.01 -0.01 0.01 -0.02 -0.04 0.02 0.04 0.23 -0.09 35 1 0.01 0.05 -0.02 0.02 0.12 -0.06 -0.08 -0.42 0.20 36 1 -0.00 -0.07 0.03 -0.01 -0.16 0.07 0.08 0.49 -0.23 37 1 0.01 0.06 -0.03 0.02 0.14 -0.06 -0.07 -0.40 0.19 38 1 -0.01 -0.03 0.02 -0.01 -0.07 0.05 0.04 0.21 -0.11 39 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 40 6 -0.02 -0.01 -0.02 0.01 -0.00 0.00 0.02 -0.01 -0.01 41 6 0.03 0.03 0.06 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 42 6 -0.03 -0.04 -0.07 0.01 0.02 0.01 -0.01 0.02 -0.01 43 6 0.03 0.03 0.07 -0.00 -0.01 -0.02 0.01 -0.00 0.00 44 6 -0.01 -0.01 -0.04 -0.00 0.00 0.02 -0.02 -0.01 0.01 45 1 0.12 0.13 0.25 -0.04 -0.04 -0.07 -0.01 -0.00 0.02 46 1 -0.19 -0.22 -0.40 0.05 0.05 0.10 -0.00 -0.01 -0.02 47 1 0.21 0.22 0.45 -0.05 -0.04 -0.11 -0.00 0.03 0.01 48 1 -0.17 -0.19 -0.38 0.03 0.04 0.09 -0.01 -0.01 -0.01 49 1 0.09 0.10 0.21 -0.01 -0.02 -0.05 0.03 -0.01 0.00 70 71 72 A A A Frequencies -- 1013.6919 1014.6537 1016.0415 Red. masses -- 5.9659 5.6355 5.4919 Frc consts -- 3.6119 3.4184 3.3404 IR Inten -- 5.2558 4.9020 1.7471 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 2 6 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.02 -0.00 0.00 3 17 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 -0.08 -0.00 0.02 -0.00 0.05 0.04 0.18 0.18 0.06 5 1 0.08 0.01 0.02 0.15 0.12 0.04 0.13 0.16 0.04 6 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 7 6 0.01 -0.02 0.03 0.03 -0.03 0.07 0.07 -0.07 0.13 8 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 9 6 -0.03 0.01 -0.00 -0.06 0.03 0.01 -0.13 0.07 0.02 10 6 0.01 -0.00 0.01 0.01 -0.00 0.01 0.02 -0.00 0.03 11 6 0.01 -0.00 -0.02 0.02 -0.01 -0.07 0.05 -0.01 -0.15 12 1 0.01 0.01 -0.02 0.03 0.02 -0.07 0.06 0.06 -0.16 13 1 0.01 -0.02 -0.01 -0.00 -0.03 0.01 -0.03 -0.05 0.02 14 1 -0.02 0.03 -0.02 -0.06 0.05 0.00 -0.11 0.11 0.03 15 1 -0.02 0.00 -0.00 -0.01 -0.00 -0.02 -0.02 -0.03 -0.03 16 1 0.03 -0.00 0.03 0.02 -0.03 0.07 0.06 -0.04 0.16 17 6 -0.00 -0.01 -0.02 -0.00 0.00 0.03 0.00 0.00 0.01 18 6 -0.02 0.21 0.10 0.02 -0.22 -0.11 0.02 -0.12 -0.06 19 6 0.00 -0.04 0.02 -0.01 0.05 -0.02 -0.01 0.02 -0.01 20 6 -0.00 -0.01 -0.21 0.01 0.00 0.23 0.01 0.00 0.13 21 6 -0.01 0.05 0.02 0.00 -0.05 -0.02 -0.00 -0.02 -0.01 22 6 0.02 -0.20 0.11 -0.02 0.22 -0.12 -0.01 0.12 -0.07 23 1 0.03 -0.23 0.08 -0.06 0.24 -0.09 -0.02 0.13 -0.05 24 1 0.00 0.05 -0.01 0.02 -0.05 0.02 0.02 -0.03 0.01 25 1 -0.02 -0.01 -0.22 0.01 -0.00 0.24 -0.02 -0.00 0.13 26 1 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.04 0.03 0.00 27 1 -0.01 0.23 0.07 0.01 -0.25 -0.07 -0.04 -0.15 -0.03 28 6 -0.00 0.01 -0.00 -0.02 0.01 0.01 0.03 -0.01 -0.01 29 6 0.00 -0.01 -0.03 0.01 -0.09 -0.20 -0.01 0.12 0.26 30 6 0.00 -0.00 0.01 0.03 -0.01 0.04 -0.04 -0.00 -0.04 31 6 -0.02 0.02 0.01 -0.18 0.09 0.06 0.23 -0.10 -0.08 32 6 -0.00 -0.01 -0.00 -0.01 -0.04 -0.03 0.00 0.04 0.05 33 6 0.02 0.01 0.01 0.18 0.05 0.13 -0.22 -0.05 -0.16 34 1 0.02 -0.02 0.03 0.16 -0.05 0.20 -0.19 -0.04 -0.23 35 1 0.01 0.05 -0.03 -0.00 0.13 -0.10 0.02 -0.04 0.08 36 1 -0.03 -0.04 0.04 -0.22 -0.06 0.13 0.25 -0.02 -0.13 37 1 0.01 0.04 -0.01 0.03 0.11 -0.01 -0.02 -0.08 -0.04 38 1 -0.00 -0.02 -0.02 -0.03 -0.13 -0.20 0.02 0.14 0.26 39 6 -0.00 0.03 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 40 6 0.28 -0.13 -0.06 0.13 -0.06 -0.03 0.10 -0.05 -0.02 41 6 -0.05 -0.02 0.04 -0.02 -0.01 0.02 -0.01 -0.00 0.01 42 6 -0.06 0.26 -0.12 -0.02 0.13 -0.06 -0.02 0.09 -0.04 43 6 0.07 -0.01 0.00 0.03 -0.00 0.00 0.02 -0.00 0.00 44 6 -0.23 -0.14 0.16 -0.12 -0.07 0.08 -0.08 -0.05 0.06 45 1 -0.23 -0.07 0.24 -0.11 -0.04 0.13 -0.08 -0.03 0.09 46 1 0.01 -0.04 -0.13 0.00 -0.01 -0.06 0.00 -0.01 -0.03 47 1 -0.02 0.31 -0.04 0.00 0.15 -0.03 -0.01 0.11 -0.02 48 1 -0.08 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 -0.00 49 1 0.30 -0.10 -0.10 0.15 -0.04 -0.04 0.10 -0.04 -0.03 73 74 75 A A A Frequencies -- 1020.0557 1031.3982 1052.9912 Red. masses -- 3.3522 1.2040 3.2261 Frc consts -- 2.0551 0.7546 2.1075 IR Inten -- 8.2332 5.0268 0.7204 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 2 6 -0.01 -0.01 -0.01 -0.00 -0.02 0.06 -0.00 -0.00 0.00 3 17 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.27 0.37 0.17 0.66 0.27 -0.03 0.04 0.02 0.00 5 1 0.35 0.38 0.08 -0.59 -0.14 -0.15 -0.02 0.00 -0.00 6 6 0.01 -0.00 -0.00 0.01 -0.00 0.04 -0.00 0.00 0.00 7 6 -0.10 0.11 -0.19 -0.02 0.01 -0.05 -0.00 -0.00 -0.00 8 6 -0.02 -0.01 0.04 0.02 -0.00 -0.03 0.00 -0.00 0.00 9 6 0.20 -0.11 -0.03 0.00 -0.01 0.03 -0.00 0.00 0.00 10 6 -0.02 0.01 -0.03 -0.02 0.01 -0.02 -0.00 0.00 -0.00 11 6 -0.09 0.02 0.23 0.02 0.01 -0.05 0.00 -0.00 -0.00 12 1 -0.09 -0.05 0.24 0.03 -0.02 -0.05 0.01 -0.00 0.00 13 1 0.03 0.04 -0.04 -0.09 0.05 0.04 -0.00 0.00 -0.00 14 1 0.18 -0.15 -0.05 0.00 -0.03 0.14 -0.00 -0.00 0.01 15 1 0.03 0.03 0.05 0.09 -0.06 0.01 0.01 -0.01 0.00 16 1 -0.11 0.05 -0.23 -0.03 0.06 -0.02 0.01 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.09 18 6 0.02 -0.06 -0.03 0.01 0.00 0.01 0.00 -0.02 0.04 19 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.16 -0.04 20 6 0.01 -0.00 0.06 0.00 -0.00 -0.01 -0.00 -0.01 -0.10 21 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.02 -0.15 -0.04 22 6 -0.01 0.06 -0.03 -0.00 0.01 0.00 -0.00 0.03 0.04 23 1 -0.03 0.06 -0.03 0.00 0.01 0.01 -0.00 0.10 0.18 24 1 0.03 -0.01 0.02 0.01 -0.03 0.02 0.03 -0.27 0.15 25 1 -0.04 -0.02 0.06 -0.02 -0.02 -0.01 -0.00 -0.01 -0.11 26 1 0.06 0.02 0.00 0.04 0.03 -0.01 -0.04 0.28 0.14 27 1 -0.07 -0.09 0.01 -0.06 -0.03 0.05 0.03 -0.09 0.19 28 6 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.08 -0.03 -0.03 29 6 0.00 0.03 0.06 -0.00 -0.01 -0.02 0.05 -0.00 0.01 30 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.10 -0.04 -0.12 31 6 0.04 -0.01 -0.02 0.00 -0.00 0.01 -0.09 0.03 0.03 32 6 -0.00 0.00 0.02 0.00 -0.00 -0.02 0.03 0.07 0.14 33 6 -0.04 -0.00 -0.04 0.00 -0.01 0.01 0.02 -0.02 -0.03 34 1 -0.02 -0.10 -0.04 -0.02 0.11 0.02 0.12 -0.08 -0.15 35 1 0.01 0.06 -0.01 -0.01 -0.06 0.00 0.25 0.03 0.19 36 1 0.03 -0.05 -0.02 0.02 0.03 0.01 -0.10 0.04 0.04 37 1 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 -0.13 -0.29 38 1 0.00 0.02 0.06 -0.01 -0.00 -0.02 0.21 -0.03 0.03 39 6 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.02 0.07 -0.03 40 6 0.06 -0.03 -0.01 0.01 -0.01 -0.00 0.01 0.03 -0.02 41 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.11 -0.03 0.07 42 6 -0.01 0.06 -0.03 -0.00 0.01 -0.00 0.01 -0.07 0.03 43 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.12 -0.03 -0.04 44 6 -0.06 -0.03 0.04 -0.01 -0.01 0.01 -0.02 0.03 -0.01 45 1 -0.07 -0.04 0.03 -0.01 -0.01 0.00 -0.09 0.14 -0.01 46 1 0.01 0.02 -0.00 -0.01 0.01 0.01 0.18 0.10 -0.15 47 1 -0.01 0.07 -0.03 -0.00 0.01 -0.01 0.01 -0.08 0.04 48 1 -0.00 0.01 0.01 0.01 0.01 -0.00 -0.22 0.11 0.05 49 1 0.06 -0.03 -0.03 0.01 -0.01 -0.01 0.05 0.13 -0.09 76 77 78 A A A Frequencies -- 1054.2359 1054.5554 1057.1610 Red. masses -- 3.0582 3.0031 2.2033 Frc consts -- 2.0026 1.9677 1.4508 IR Inten -- 0.4039 0.5676 0.5794 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.02 0.01 -0.00 -0.01 0.02 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.02 0.01 0.00 3 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.02 -0.03 -0.02 0.15 0.09 0.01 -0.01 0.04 0.02 5 1 -0.11 -0.08 -0.03 -0.10 -0.02 -0.03 -0.02 0.04 0.01 6 6 0.00 -0.00 0.01 0.00 -0.00 0.01 0.02 -0.01 -0.00 7 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.05 -0.01 -0.07 8 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.03 0.18 9 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.13 0.08 0.02 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.05 -0.18 11 6 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.05 -0.04 0.05 12 1 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.31 -0.22 0.18 13 1 -0.01 0.01 0.01 -0.02 0.01 0.00 0.26 -0.07 -0.43 14 1 0.00 -0.00 0.02 0.00 -0.01 0.03 -0.15 0.08 0.02 15 1 0.01 -0.00 -0.00 0.03 -0.02 0.01 0.29 -0.24 0.34 16 1 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.29 -0.12 -0.27 17 6 0.00 0.00 -0.04 -0.00 -0.00 -0.10 -0.00 -0.00 -0.00 18 6 -0.00 0.01 -0.02 -0.00 0.03 -0.05 0.00 -0.00 0.00 19 6 0.01 -0.07 0.02 0.02 -0.18 0.05 -0.00 -0.00 0.00 20 6 0.00 0.00 0.04 0.00 0.00 0.12 0.00 -0.00 0.00 21 6 -0.01 0.07 0.01 -0.02 0.18 0.04 -0.00 0.00 0.00 22 6 -0.00 -0.02 -0.01 0.00 -0.03 -0.05 -0.00 0.00 -0.00 23 1 0.01 -0.05 -0.07 -0.00 -0.13 -0.22 0.00 0.00 -0.00 24 1 -0.02 0.12 -0.08 -0.04 0.32 -0.19 0.00 0.00 0.00 25 1 0.00 0.02 0.05 0.00 0.00 0.13 -0.00 -0.00 0.00 26 1 0.01 -0.12 -0.06 0.04 -0.32 -0.19 0.00 0.00 -0.00 27 1 -0.00 0.05 -0.09 -0.04 0.11 -0.21 -0.01 -0.00 0.00 28 6 0.09 -0.03 -0.03 0.03 -0.01 -0.01 -0.00 0.00 -0.00 29 6 0.06 -0.00 0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 30 6 -0.12 -0.05 -0.14 -0.04 -0.01 -0.04 0.00 -0.00 0.00 31 6 -0.11 0.04 0.04 -0.03 0.01 0.01 -0.00 -0.00 -0.00 32 6 0.04 0.08 0.17 0.01 0.02 0.05 -0.00 0.00 0.00 33 6 0.03 -0.03 -0.04 0.01 -0.01 -0.01 0.00 -0.00 0.00 34 1 0.15 -0.09 -0.18 0.04 -0.01 -0.05 0.00 -0.00 -0.00 35 1 0.31 0.03 0.23 0.09 0.00 0.06 -0.00 0.00 0.00 36 1 -0.12 0.05 0.05 -0.03 0.02 0.02 -0.00 -0.00 -0.00 37 1 0.03 -0.16 -0.35 -0.00 -0.05 -0.09 0.00 -0.00 -0.00 38 1 0.27 -0.04 0.03 0.08 -0.00 0.00 -0.00 0.00 0.00 39 6 0.01 -0.07 0.03 -0.02 0.08 -0.03 0.00 -0.01 0.00 40 6 -0.02 -0.03 0.02 0.02 0.03 -0.03 -0.00 -0.00 0.00 41 6 0.12 0.03 -0.08 -0.13 -0.03 0.08 0.00 0.00 -0.00 42 6 -0.02 0.09 -0.03 0.01 -0.09 0.04 -0.00 0.00 -0.00 43 6 -0.14 0.03 0.05 0.15 -0.04 -0.05 -0.00 0.00 0.00 44 6 0.03 -0.03 0.01 -0.03 0.04 -0.00 0.00 0.00 -0.00 45 1 0.11 -0.16 0.01 -0.13 0.18 -0.02 -0.00 0.01 0.00 46 1 -0.20 -0.13 0.18 0.22 0.14 -0.19 -0.01 -0.00 0.01 47 1 -0.02 0.09 -0.04 0.00 -0.10 0.05 -0.00 0.00 -0.00 48 1 0.26 -0.13 -0.06 -0.28 0.16 0.06 0.01 -0.00 -0.00 49 1 -0.06 -0.16 0.11 0.06 0.16 -0.12 -0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 1111.6696 1112.6346 1113.8555 Red. masses -- 2.3840 2.2454 1.8026 Frc consts -- 1.7359 1.6377 1.3177 IR Inten -- 15.4856 9.7002 1.9724 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.02 0.03 0.01 -0.02 -0.02 0.01 -0.01 -0.01 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.03 0.04 0.01 0.01 0.01 0.00 0.01 0.01 0.00 5 1 0.01 0.02 0.00 0.03 0.03 0.01 0.01 0.03 0.01 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 8 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 9 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.02 -0.01 13 1 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.01 14 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.04 15 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 16 1 0.01 -0.01 -0.01 0.01 0.00 -0.00 0.02 -0.01 -0.01 17 6 -0.01 0.00 -0.17 0.01 -0.05 0.19 -0.00 0.02 0.00 18 6 0.00 -0.04 0.00 -0.01 0.08 0.07 0.00 -0.02 -0.03 19 6 0.00 -0.02 0.05 -0.01 0.06 -0.09 0.00 -0.02 0.02 20 6 -0.00 0.00 -0.04 0.01 -0.06 0.05 -0.00 0.03 0.00 21 6 0.00 0.01 0.04 -0.00 0.03 -0.01 0.00 -0.02 -0.02 22 6 -0.00 0.03 0.01 -0.00 -0.00 -0.08 0.00 -0.01 0.03 23 1 -0.01 0.14 0.20 -0.00 -0.24 -0.49 0.01 0.04 0.12 24 1 0.01 -0.07 0.19 -0.00 0.05 -0.04 -0.00 0.01 -0.08 25 1 -0.00 0.02 -0.04 0.05 -0.41 0.05 -0.02 0.17 -0.00 26 1 -0.00 0.08 0.21 0.00 -0.13 -0.42 0.00 0.02 0.09 27 1 0.02 -0.13 0.17 -0.00 0.08 0.08 -0.01 0.03 -0.12 28 6 0.02 0.00 0.01 -0.06 0.02 0.03 -0.08 0.06 0.09 29 6 0.02 -0.01 -0.02 0.01 0.00 0.01 0.07 -0.03 -0.04 30 6 -0.03 0.00 -0.01 0.01 -0.00 -0.00 -0.03 -0.01 -0.03 31 6 0.01 0.01 0.02 -0.01 0.01 0.01 0.01 0.03 0.07 32 6 0.00 -0.01 -0.02 0.02 -0.01 -0.02 0.05 -0.05 -0.08 33 6 -0.03 0.00 0.00 -0.01 -0.00 -0.01 -0.11 0.01 -0.03 34 1 -0.09 0.05 0.08 0.02 -0.03 -0.06 -0.19 0.07 0.07 35 1 0.04 -0.01 -0.01 0.10 -0.02 -0.01 0.37 -0.09 -0.04 36 1 0.07 0.04 0.12 0.00 0.02 0.04 0.18 0.16 0.41 37 1 -0.08 0.04 0.05 0.04 -0.02 -0.04 -0.08 0.03 0.02 38 1 0.08 -0.02 -0.02 0.12 -0.02 0.02 0.50 -0.08 0.01 39 6 -0.08 0.20 -0.06 -0.03 0.13 -0.05 0.02 0.02 -0.02 40 6 0.00 -0.06 0.03 -0.02 -0.01 0.01 -0.03 0.04 -0.01 41 6 0.02 -0.02 -0.00 0.00 -0.04 0.02 -0.02 -0.03 0.02 42 6 -0.06 0.05 0.00 -0.01 0.03 -0.01 0.03 0.00 -0.02 43 6 0.06 -0.08 0.01 0.02 -0.04 0.01 -0.03 0.02 0.00 44 6 0.06 0.05 -0.05 0.03 0.00 -0.01 -0.01 -0.04 0.02 45 1 0.10 0.01 -0.05 0.13 -0.12 0.01 0.09 -0.18 0.05 46 1 -0.04 -0.39 0.22 -0.03 -0.19 0.11 -0.00 0.09 -0.05 47 1 -0.32 0.05 0.12 -0.03 0.03 -0.00 0.23 0.00 -0.11 48 1 0.08 -0.09 0.01 0.10 -0.16 0.04 0.05 -0.13 0.04 49 1 -0.14 -0.43 0.27 -0.09 -0.16 0.12 0.01 0.15 -0.06 82 83 84 A A A Frequencies -- 1115.6638 1117.3278 1118.4272 Red. masses -- 2.0477 2.0575 2.0236 Frc consts -- 1.5017 1.5134 1.4914 IR Inten -- 2.0242 5.3966 9.3008 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.02 0.01 -0.01 0.00 -0.02 -0.02 0.01 0.01 2 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 3 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 1 0.04 0.05 0.02 0.03 0.04 0.01 0.01 -0.03 -0.02 5 1 0.00 -0.00 -0.00 0.05 0.05 0.01 -0.02 0.03 0.00 6 6 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 7 6 -0.01 0.01 -0.00 0.01 -0.00 0.00 0.03 -0.02 0.01 8 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.02 9 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.02 10 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 11 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 12 1 0.04 -0.03 0.01 -0.03 0.02 -0.01 -0.12 0.07 -0.03 13 1 -0.02 0.01 0.00 0.02 -0.01 -0.01 0.06 -0.03 -0.02 14 1 0.00 -0.01 0.05 -0.00 0.01 -0.04 -0.01 0.03 -0.16 15 1 0.03 -0.02 0.00 -0.01 0.01 -0.00 -0.06 0.04 -0.00 16 1 -0.03 0.02 0.02 0.02 -0.01 -0.01 0.11 -0.05 -0.06 17 6 -0.00 0.03 0.06 0.00 0.02 0.15 0.00 -0.04 -0.06 18 6 0.00 -0.01 -0.05 -0.00 0.01 -0.05 -0.00 0.02 0.06 19 6 0.00 -0.03 0.01 0.00 -0.01 -0.02 -0.00 0.03 -0.02 20 6 -0.00 0.04 0.02 -0.00 0.03 0.04 0.01 -0.05 -0.01 21 6 0.00 -0.03 -0.05 0.00 -0.04 -0.07 -0.00 0.04 0.05 22 6 0.01 -0.04 0.05 0.01 -0.04 0.04 -0.01 0.04 -0.06 23 1 0.00 0.01 0.15 0.01 -0.07 0.01 0.00 -0.03 -0.19 24 1 -0.01 0.06 -0.22 -0.02 0.08 -0.29 0.01 -0.05 0.23 25 1 -0.03 0.29 0.01 -0.02 0.23 0.03 0.04 -0.35 -0.01 26 1 0.00 -0.01 0.05 0.00 -0.05 -0.08 -0.01 -0.01 -0.08 27 1 -0.03 0.10 -0.26 -0.03 0.16 -0.32 0.03 -0.11 0.31 28 6 0.09 -0.04 -0.06 0.13 -0.04 -0.02 0.18 -0.05 -0.04 29 6 -0.03 0.01 0.00 0.02 -0.03 -0.06 0.01 -0.03 -0.06 30 6 -0.01 0.01 0.01 -0.07 0.01 -0.01 -0.08 0.01 -0.01 31 6 0.01 -0.02 -0.03 0.05 0.00 0.02 0.05 -0.00 0.02 32 6 -0.03 0.02 0.04 -0.02 -0.00 -0.01 -0.03 0.01 0.00 33 6 0.04 0.00 0.02 -0.04 0.02 0.02 -0.03 0.02 0.03 34 1 0.03 0.02 0.04 -0.22 0.14 0.25 -0.24 0.18 0.29 35 1 -0.23 0.05 0.02 -0.07 0.00 -0.02 -0.13 0.02 -0.01 36 1 -0.05 -0.06 -0.16 0.14 0.07 0.21 0.14 0.06 0.18 37 1 -0.04 0.03 0.05 -0.23 0.13 0.18 -0.25 0.13 0.20 38 1 -0.27 0.04 -0.03 0.02 -0.04 -0.06 -0.06 -0.03 -0.07 39 6 0.01 0.15 -0.08 -0.03 -0.03 0.03 0.03 -0.02 -0.01 40 6 -0.06 0.06 0.00 0.04 -0.06 0.01 -0.02 0.04 -0.01 41 6 -0.03 -0.07 0.05 0.03 0.04 -0.03 -0.02 -0.01 0.02 42 6 0.04 0.03 -0.04 -0.05 -0.01 0.02 0.03 -0.00 -0.01 43 6 -0.02 -0.01 0.01 0.03 -0.02 -0.00 -0.03 0.02 0.00 44 6 0.01 -0.06 0.02 0.01 0.06 -0.03 -0.01 -0.03 0.02 45 1 0.25 -0.36 0.08 -0.13 0.24 -0.06 0.05 -0.12 0.03 46 1 -0.03 -0.03 0.03 0.01 -0.10 0.05 -0.00 0.11 -0.06 47 1 0.31 0.04 -0.17 -0.31 -0.01 0.15 0.20 -0.00 -0.09 48 1 0.16 -0.32 0.09 -0.07 0.17 -0.05 0.03 -0.08 0.02 49 1 -0.07 0.07 -0.01 -0.00 -0.18 0.10 0.02 0.16 -0.09 85 86 87 A A A Frequencies -- 1125.4297 1192.6885 1197.4655 Red. masses -- 1.4580 1.1004 1.1013 Frc consts -- 1.0880 0.9223 0.9304 IR Inten -- 2.9287 0.0220 0.5208 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 6 0.00 0.01 -0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 17 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 1 -0.23 -0.01 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.23 -0.01 0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.01 0.03 -0.00 0.00 -0.01 -0.00 0.00 0.00 7 6 -0.08 0.05 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 8 6 0.04 -0.01 -0.05 -0.03 0.02 -0.02 0.00 -0.00 -0.00 9 6 0.00 -0.02 0.07 0.00 -0.01 0.06 -0.00 -0.00 -0.00 10 6 -0.04 0.03 -0.04 0.03 -0.02 -0.03 0.00 -0.00 0.00 11 6 0.08 -0.04 -0.04 -0.00 0.00 -0.01 -0.00 0.00 0.00 12 1 0.39 -0.23 0.11 -0.13 0.09 -0.07 0.00 -0.00 0.00 13 1 -0.19 0.09 0.07 0.36 -0.16 -0.30 -0.00 0.00 0.00 14 1 0.02 -0.11 0.50 0.02 -0.14 0.65 0.00 0.00 -0.01 15 1 0.19 -0.11 0.01 -0.38 0.26 -0.18 0.00 -0.00 0.00 16 1 -0.38 0.16 0.22 0.13 -0.05 -0.11 -0.00 -0.00 0.00 17 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 1 -0.00 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 24 1 0.00 -0.02 0.05 0.00 0.00 -0.00 0.00 -0.02 0.03 25 1 0.01 -0.07 -0.00 0.00 0.00 0.00 -0.01 0.05 -0.00 26 1 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.03 27 1 0.02 -0.02 0.06 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 31 6 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 32 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 33 6 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 34 1 -0.07 0.03 0.07 -0.00 -0.00 0.00 0.01 -0.01 -0.01 35 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.05 0.01 -0.01 36 1 0.05 0.03 0.09 -0.00 -0.00 -0.00 0.03 0.02 0.05 37 1 -0.07 0.04 0.05 0.00 -0.00 -0.00 0.02 -0.02 -0.03 38 1 0.04 -0.01 -0.02 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 39 6 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 40 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 41 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.01 42 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.00 -0.03 43 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.02 44 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 45 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.12 -0.02 46 1 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.14 -0.38 0.27 47 1 0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.59 -0.00 -0.28 48 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.31 0.40 -0.06 49 1 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.05 -0.14 0.09 88 89 90 A A A Frequencies -- 1197.7253 1198.2006 1214.4957 Red. masses -- 1.1025 1.1010 1.1365 Frc consts -- 0.9319 0.9313 0.9877 IR Inten -- 0.3001 0.2195 1.3311 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 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.00 -0.01 5 1 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.03 -0.02 0.01 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.03 8 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.03 -0.02 9 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.01 0.03 11 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.03 0.02 12 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.41 -0.27 0.20 13 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.34 0.14 0.28 14 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.35 0.24 -0.18 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.39 -0.16 -0.32 17 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.02 -0.04 -0.00 0.01 0.01 -0.00 -0.00 -0.00 20 6 -0.01 0.06 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 21 6 0.00 -0.02 0.04 -0.00 0.01 -0.01 -0.00 0.00 -0.00 22 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 23 1 0.00 -0.09 -0.15 -0.00 0.03 0.04 0.00 0.00 0.01 24 1 0.04 -0.23 0.43 -0.01 0.07 -0.12 -0.00 0.01 -0.01 25 1 -0.07 0.62 -0.01 0.02 -0.17 0.00 0.00 0.00 -0.00 26 1 0.01 -0.24 -0.41 -0.00 0.06 0.11 0.00 -0.00 -0.01 27 1 0.01 -0.07 0.14 -0.01 0.02 -0.04 -0.00 -0.01 0.01 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 -0.01 0.00 -0.00 0.00 -0.00 0.00 30 6 0.01 -0.01 -0.01 0.03 -0.02 -0.03 -0.00 0.00 0.00 31 6 0.01 0.01 0.01 0.03 0.02 0.05 -0.00 -0.00 -0.00 32 6 -0.01 0.00 -0.00 -0.04 0.01 -0.00 -0.00 0.00 -0.00 33 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 34 1 0.02 -0.02 -0.03 0.08 -0.06 -0.10 0.01 -0.01 -0.01 35 1 -0.12 0.01 -0.02 -0.46 0.06 -0.06 -0.01 0.00 -0.00 36 1 0.07 0.06 0.15 0.27 0.20 0.54 -0.00 -0.00 -0.00 37 1 0.08 -0.06 -0.10 0.28 -0.21 -0.35 -0.01 0.01 0.01 38 1 -0.05 0.00 -0.01 -0.17 0.02 -0.02 0.01 -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 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 43 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 44 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 45 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 46 1 0.01 0.03 -0.02 0.01 0.03 -0.02 0.00 0.00 -0.00 47 1 -0.06 0.00 0.03 -0.04 0.00 0.02 -0.00 0.00 0.00 48 1 0.03 -0.04 0.01 0.02 -0.03 0.00 -0.00 0.00 -0.00 49 1 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 91 92 93 A A A Frequencies -- 1223.7099 1224.3112 1225.9733 Red. masses -- 1.1506 1.1536 1.1516 Frc consts -- 1.0151 1.0188 1.0198 IR Inten -- 4.9357 3.5649 0.8540 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 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 5 1 0.03 0.02 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.01 -0.01 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 13 1 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 14 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 17 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 -0.01 0.03 -0.00 0.02 -0.04 0.00 -0.02 0.03 19 6 0.00 -0.01 -0.02 -0.00 0.01 0.03 0.00 -0.01 -0.02 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 21 6 -0.00 0.01 -0.02 0.00 -0.01 0.03 -0.00 0.01 -0.02 22 6 -0.00 0.02 0.03 0.00 -0.02 -0.04 -0.00 0.02 0.03 23 1 -0.01 0.12 0.20 0.01 -0.18 -0.30 -0.01 0.13 0.22 24 1 -0.02 0.11 -0.21 0.03 -0.16 0.30 -0.02 0.12 -0.22 25 1 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 26 1 0.01 -0.12 -0.21 -0.01 0.18 0.32 0.01 -0.13 -0.22 27 1 0.02 -0.11 0.21 -0.03 0.17 -0.31 0.02 -0.12 0.23 28 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.05 0.00 -0.01 -0.02 0.00 -0.00 0.02 -0.00 0.00 30 6 0.03 -0.02 -0.03 0.01 -0.01 -0.01 -0.01 0.01 0.01 31 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 0.04 -0.01 0.00 0.02 -0.00 0.00 -0.02 0.00 -0.00 33 6 -0.03 0.02 0.04 -0.01 0.01 0.01 0.01 -0.01 -0.02 34 1 -0.25 0.18 0.31 -0.09 0.07 0.11 0.11 -0.08 -0.14 35 1 0.45 -0.05 0.05 0.16 -0.02 0.02 -0.19 0.02 -0.02 36 1 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 37 1 0.23 -0.18 -0.29 0.09 -0.07 -0.11 -0.10 0.08 0.12 38 1 -0.43 0.05 -0.06 -0.16 0.02 -0.02 0.19 -0.02 0.03 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 0.01 0.03 -0.02 0.02 0.04 -0.03 41 6 0.00 -0.00 0.00 0.02 -0.03 0.01 0.02 -0.03 0.01 42 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 43 6 -0.00 -0.01 0.00 -0.00 -0.03 0.02 -0.01 -0.03 0.02 44 6 -0.00 0.01 -0.00 -0.02 0.03 -0.00 -0.03 0.04 -0.01 45 1 -0.03 0.04 -0.01 -0.18 0.24 -0.04 -0.23 0.30 -0.05 46 1 -0.02 -0.05 0.03 -0.09 -0.26 0.18 -0.11 -0.31 0.21 47 1 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 48 1 0.03 -0.04 0.01 0.18 -0.24 0.04 0.22 -0.29 0.04 49 1 0.02 0.04 -0.03 0.09 0.25 -0.17 0.12 0.31 -0.21 94 95 96 A A A Frequencies -- 1253.4514 1325.5912 1330.9181 Red. masses -- 2.9666 3.5843 3.7988 Frc consts -- 2.7462 3.7108 3.9646 IR Inten -- 15.0202 4.0727 1.4761 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 2 6 -0.13 0.08 0.02 0.00 0.01 0.00 0.00 -0.00 0.00 3 17 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 1 -0.31 0.16 0.16 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 5 1 -0.30 0.25 -0.05 -0.02 -0.02 -0.00 0.00 -0.01 0.00 6 6 0.30 -0.17 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.06 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 -0.07 0.03 0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.07 0.05 -0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.06 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 -0.21 0.15 -0.15 -0.01 0.00 -0.01 0.00 -0.00 0.00 13 1 -0.34 0.18 0.16 -0.01 0.00 0.01 0.00 -0.00 -0.00 14 1 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 15 1 -0.35 0.22 -0.05 0.00 -0.00 0.00 -0.01 0.00 -0.00 16 1 -0.19 0.07 0.20 -0.00 -0.00 -0.00 -0.01 0.00 0.01 17 6 0.00 -0.00 0.00 -0.02 0.23 0.00 -0.00 -0.02 0.00 18 6 0.00 0.00 0.00 0.01 -0.07 0.08 -0.00 0.01 -0.01 19 6 -0.00 0.00 -0.00 0.00 -0.07 -0.09 -0.00 0.01 0.01 20 6 0.00 -0.00 -0.00 -0.01 0.08 -0.00 0.00 -0.01 -0.00 21 6 -0.00 -0.00 -0.00 0.01 -0.07 0.09 -0.00 0.01 -0.01 22 6 0.00 0.00 0.00 0.01 -0.08 -0.07 0.00 0.01 0.01 23 1 -0.00 -0.00 -0.00 0.02 -0.20 -0.27 -0.00 0.01 0.01 24 1 -0.00 -0.00 -0.00 -0.02 0.11 -0.25 0.00 -0.01 0.01 25 1 -0.00 0.00 -0.00 0.01 -0.07 -0.00 -0.00 0.01 -0.00 26 1 0.00 -0.00 -0.01 -0.01 0.11 0.22 -0.00 -0.01 -0.01 27 1 -0.00 -0.00 0.00 0.03 -0.18 0.27 -0.00 0.01 -0.01 28 6 -0.00 -0.00 -0.00 0.08 0.07 0.16 -0.09 -0.06 -0.18 29 6 0.00 0.00 0.00 -0.08 -0.00 -0.03 0.08 0.00 0.03 30 6 -0.00 0.00 0.00 0.04 -0.04 -0.07 -0.05 0.04 0.08 31 6 -0.00 0.00 -0.00 0.03 0.02 0.06 -0.03 -0.02 -0.06 32 6 -0.00 0.00 0.00 -0.09 0.01 -0.02 0.10 -0.01 0.02 33 6 0.00 -0.00 0.00 0.03 -0.04 -0.07 -0.03 0.04 0.08 34 1 0.01 0.01 -0.01 0.14 -0.12 -0.22 -0.14 0.13 0.22 35 1 -0.02 0.00 -0.00 0.21 -0.03 0.02 -0.23 0.03 -0.02 36 1 -0.00 0.00 0.00 -0.02 -0.02 -0.04 0.02 0.01 0.03 37 1 -0.00 0.00 0.00 -0.14 0.10 0.15 0.15 -0.10 -0.16 38 1 0.01 -0.00 0.00 -0.26 0.02 -0.06 0.28 -0.02 0.06 39 6 -0.00 0.00 -0.00 0.14 0.00 -0.06 0.25 0.00 -0.12 40 6 0.00 0.00 -0.00 -0.04 -0.04 0.04 -0.07 -0.08 0.07 41 6 0.00 -0.00 0.00 -0.05 0.05 -0.00 -0.10 0.11 -0.01 42 6 -0.00 -0.00 0.00 0.05 -0.00 -0.02 0.09 -0.00 -0.04 43 6 0.00 -0.00 -0.00 -0.03 -0.06 0.04 -0.05 -0.11 0.08 44 6 0.00 0.00 0.00 -0.06 0.05 0.00 -0.10 0.09 0.00 45 1 -0.00 -0.00 -0.01 -0.15 0.16 -0.01 -0.24 0.27 -0.02 46 1 -0.00 -0.01 0.01 0.04 0.12 -0.08 0.07 0.23 -0.15 47 1 0.00 -0.00 -0.00 -0.04 -0.00 0.02 -0.07 -0.00 0.03 48 1 -0.00 0.00 -0.00 0.10 -0.14 0.03 0.18 -0.27 0.05 49 1 -0.00 -0.01 0.00 -0.08 -0.16 0.12 -0.14 -0.28 0.21 97 98 99 A A A Frequencies -- 1334.2842 1354.2210 1369.4536 Red. masses -- 3.7722 4.1217 1.6345 Frc consts -- 3.9568 4.4536 1.8060 IR Inten -- 2.7003 0.2419 3.8555 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.01 -0.06 -0.00 -0.00 0.00 3 17 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 1 0.02 0.01 -0.01 -0.24 0.04 0.09 0.01 0.01 0.00 5 1 0.00 -0.01 0.00 0.23 -0.06 0.04 0.01 0.02 0.01 6 6 0.00 0.00 -0.01 0.01 -0.07 0.31 0.00 0.00 -0.00 7 6 -0.00 0.00 0.00 0.11 -0.04 -0.11 0.03 -0.01 -0.02 8 6 0.00 -0.00 0.00 -0.16 0.12 -0.10 -0.01 0.01 -0.00 9 6 0.00 0.00 -0.00 0.01 -0.03 0.16 0.00 -0.01 0.03 10 6 -0.00 0.00 0.00 0.15 -0.06 -0.14 0.01 -0.00 -0.01 11 6 0.00 -0.00 0.00 -0.11 0.08 -0.08 -0.03 0.02 -0.01 12 1 0.01 -0.00 0.00 -0.22 0.16 -0.13 0.10 -0.07 0.05 13 1 0.01 -0.00 -0.01 -0.33 0.15 0.25 0.05 -0.02 -0.03 14 1 0.00 -0.00 0.00 -0.00 0.01 -0.06 -0.00 0.02 -0.09 15 1 -0.01 0.00 -0.00 0.35 -0.24 0.14 -0.05 0.03 -0.02 16 1 -0.01 0.00 0.01 0.21 -0.09 -0.20 -0.09 0.04 0.08 17 6 -0.03 0.25 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.01 -0.08 0.09 0.00 -0.00 0.01 0.00 -0.01 0.03 19 6 0.01 -0.07 -0.11 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 20 6 -0.01 0.09 -0.00 -0.00 0.01 -0.00 -0.00 0.03 -0.00 21 6 0.01 -0.08 0.10 0.00 -0.00 0.00 0.00 -0.00 0.01 22 6 0.01 -0.08 -0.07 0.00 -0.00 -0.01 0.00 -0.01 -0.03 23 1 0.01 -0.21 -0.29 -0.00 0.01 0.02 -0.01 0.07 0.12 24 1 -0.02 0.13 -0.28 0.00 -0.00 0.00 0.00 -0.02 0.04 25 1 0.00 -0.05 -0.00 0.00 -0.02 -0.00 0.01 -0.07 0.00 26 1 -0.01 0.13 0.24 -0.00 -0.01 -0.01 0.00 -0.02 -0.04 27 1 0.03 -0.17 0.26 0.00 0.01 -0.02 -0.01 0.07 -0.11 28 6 -0.09 -0.07 -0.17 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 29 6 0.09 -0.00 0.03 0.02 -0.00 0.00 -0.12 0.02 0.00 30 6 -0.05 0.05 0.08 -0.01 0.00 0.01 0.04 -0.02 -0.03 31 6 -0.03 -0.02 -0.06 -0.01 -0.01 -0.01 0.05 0.04 0.10 32 6 0.10 -0.01 0.02 0.01 -0.00 0.00 -0.05 0.01 0.00 33 6 -0.03 0.04 0.08 -0.01 0.01 0.01 0.08 -0.05 -0.07 34 1 -0.13 0.12 0.21 0.02 -0.02 -0.02 -0.30 0.24 0.41 35 1 -0.22 0.03 -0.02 0.02 -0.00 0.00 -0.20 0.03 -0.02 36 1 0.02 0.02 0.03 0.01 0.01 0.03 -0.13 -0.10 -0.26 37 1 0.14 -0.10 -0.16 -0.00 0.00 0.00 0.14 -0.09 -0.15 38 1 0.26 -0.03 0.06 -0.05 0.00 -0.01 0.56 -0.06 0.10 39 6 -0.11 0.00 0.06 -0.00 -0.00 0.00 -0.01 0.00 0.00 40 6 0.03 0.04 -0.03 0.00 -0.00 0.00 -0.00 -0.02 0.01 41 6 0.05 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 42 6 -0.04 0.00 0.02 0.00 0.00 -0.00 0.02 0.00 -0.01 43 6 0.02 0.05 -0.04 -0.00 0.00 0.00 -0.00 -0.01 0.00 44 6 0.04 -0.04 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 45 1 0.10 -0.11 0.02 0.01 -0.01 0.00 0.06 -0.08 0.01 46 1 -0.03 -0.11 0.07 -0.00 -0.00 0.00 -0.01 -0.03 0.02 47 1 0.03 0.00 -0.01 -0.00 0.00 0.00 -0.05 -0.00 0.02 48 1 -0.09 0.13 -0.02 -0.00 0.01 -0.00 -0.02 0.03 -0.01 49 1 0.06 0.12 -0.08 0.01 0.02 -0.01 0.03 0.07 -0.06 100 101 102 A A A Frequencies -- 1370.7878 1371.0771 1372.8927 Red. masses -- 1.4953 1.6137 1.5502 Frc consts -- 1.6554 1.7873 1.7215 IR Inten -- 0.8135 1.7814 1.3106 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 6 -0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 17 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 1 0.06 -0.01 -0.02 -0.03 -0.01 0.01 0.02 -0.00 -0.01 5 1 -0.06 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 0.01 -0.04 -0.00 -0.00 0.01 -0.00 0.00 -0.00 7 6 0.09 -0.04 -0.05 -0.00 0.00 0.00 0.01 -0.01 -0.01 8 6 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 0.00 -0.02 0.11 -0.00 0.00 -0.00 0.00 -0.00 0.02 10 6 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.09 0.06 -0.03 0.00 -0.00 -0.00 -0.01 0.01 -0.00 12 1 0.41 -0.27 0.22 -0.03 0.02 -0.01 0.06 -0.04 0.03 13 1 0.22 -0.10 -0.17 -0.02 0.01 0.02 0.03 -0.01 -0.02 14 1 -0.01 0.07 -0.35 0.00 -0.00 0.02 -0.00 0.01 -0.05 15 1 -0.23 0.16 -0.10 0.02 -0.02 0.01 -0.04 0.03 -0.02 16 1 -0.39 0.16 0.34 0.03 -0.01 -0.02 -0.06 0.02 0.05 17 6 0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.01 0.00 18 6 -0.00 0.01 -0.02 -0.01 0.03 -0.10 0.00 -0.02 0.05 19 6 0.00 0.00 0.01 -0.00 0.01 0.04 0.00 -0.01 -0.02 20 6 0.00 -0.02 0.00 0.01 -0.11 0.00 -0.01 0.05 -0.00 21 6 -0.00 0.00 -0.01 -0.00 0.01 -0.04 0.00 -0.00 0.02 22 6 -0.00 0.01 0.02 -0.00 0.04 0.10 0.00 -0.02 -0.05 23 1 0.00 -0.05 -0.08 0.02 -0.28 -0.44 -0.01 0.14 0.22 24 1 -0.00 0.02 -0.03 -0.02 0.09 -0.19 0.01 -0.05 0.10 25 1 -0.01 0.05 -0.00 -0.03 0.28 -0.00 0.02 -0.14 0.00 26 1 -0.00 0.02 0.03 -0.00 0.09 0.17 0.00 -0.05 -0.09 27 1 0.01 -0.05 0.08 0.05 -0.26 0.44 -0.02 0.12 -0.21 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 -0.00 -0.04 0.01 0.00 -0.00 0.00 0.00 30 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 31 6 -0.01 -0.01 -0.02 0.02 0.01 0.03 0.00 0.00 0.00 32 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 33 6 -0.02 0.01 0.02 0.02 -0.01 -0.02 0.00 -0.00 -0.00 34 1 0.07 -0.05 -0.09 -0.09 0.07 0.12 -0.01 0.01 0.01 35 1 0.04 -0.01 0.00 -0.06 0.01 -0.01 -0.01 0.00 0.00 36 1 0.03 0.02 0.06 -0.04 -0.03 -0.08 -0.00 -0.00 -0.00 37 1 -0.03 0.02 0.03 0.05 -0.03 -0.05 0.00 -0.00 -0.00 38 1 -0.12 0.01 -0.02 0.17 -0.02 0.03 0.00 -0.00 0.00 39 6 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.01 40 6 -0.00 -0.01 0.00 0.01 0.05 -0.03 0.02 0.10 -0.06 41 6 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.01 -0.03 0.01 42 6 0.01 0.00 -0.00 -0.05 -0.00 0.02 -0.10 -0.00 0.05 43 6 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 0.03 -0.02 44 6 -0.00 0.01 -0.00 0.02 -0.04 0.01 0.05 -0.09 0.02 45 1 0.02 -0.03 0.00 -0.15 0.19 -0.02 -0.34 0.42 -0.05 46 1 -0.00 -0.01 0.01 0.02 0.07 -0.05 0.05 0.16 -0.11 47 1 -0.02 -0.00 0.01 0.12 0.00 -0.06 0.27 -0.00 -0.12 48 1 -0.01 0.01 -0.00 0.05 -0.08 0.02 0.13 -0.19 0.03 49 1 0.01 0.03 -0.02 -0.08 -0.20 0.14 -0.17 -0.41 0.29 103 104 105 A A A Frequencies -- 1459.1144 1479.5554 1482.1707 Red. masses -- 1.2099 2.1011 2.1220 Frc consts -- 1.5176 2.7099 2.7466 IR Inten -- 2.5246 24.1928 11.9809 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 6 0.11 -0.06 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 1 -0.43 0.22 0.50 0.00 0.01 0.01 -0.01 0.00 0.01 5 1 -0.44 0.45 -0.30 0.00 0.01 0.00 -0.00 0.00 -0.00 6 6 -0.04 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.05 -0.04 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.04 -0.02 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 0.03 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 0.05 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 0.01 -0.09 0.01 -0.00 -0.02 0.00 18 6 0.00 -0.00 0.00 -0.00 0.05 0.05 -0.00 0.01 0.01 19 6 0.00 0.00 0.00 -0.00 -0.02 -0.11 -0.00 -0.00 -0.02 20 6 -0.00 0.00 -0.00 0.01 -0.06 0.00 0.00 -0.01 -0.00 21 6 0.00 -0.00 -0.00 0.00 -0.01 0.10 0.00 -0.00 0.02 22 6 0.00 -0.00 -0.00 -0.01 0.04 -0.06 -0.00 0.01 -0.01 23 1 0.00 -0.00 0.00 -0.02 0.12 0.06 -0.00 0.03 0.02 24 1 0.00 -0.00 0.00 -0.03 0.19 -0.24 -0.01 0.04 -0.06 25 1 0.00 -0.01 -0.00 -0.05 0.41 -0.00 -0.01 0.09 -0.00 26 1 0.00 -0.00 -0.01 -0.02 0.21 0.26 -0.00 0.04 0.05 27 1 -0.01 0.00 -0.01 -0.01 0.10 -0.03 -0.01 0.03 -0.01 28 6 0.00 -0.00 -0.00 -0.03 -0.02 -0.05 -0.04 -0.03 -0.09 29 6 -0.00 0.00 0.00 -0.02 0.02 0.03 -0.03 0.03 0.06 30 6 -0.00 0.00 0.00 0.05 -0.02 -0.03 0.10 -0.04 -0.05 31 6 0.00 -0.00 -0.00 -0.02 -0.01 -0.03 -0.03 -0.02 -0.06 32 6 0.00 -0.00 -0.00 -0.06 0.02 0.02 -0.11 0.03 0.03 33 6 -0.00 0.00 0.00 0.04 -0.00 0.01 0.07 -0.00 0.02 34 1 0.00 0.01 -0.01 0.01 0.03 0.07 0.01 0.06 0.12 35 1 0.00 -0.00 0.00 0.19 -0.01 0.05 0.34 -0.02 0.09 36 1 0.00 0.00 0.00 0.11 0.08 0.22 0.20 0.15 0.39 37 1 0.00 -0.00 -0.00 -0.08 0.09 0.16 -0.14 0.15 0.27 38 1 0.00 -0.00 0.00 0.05 0.01 0.05 0.11 0.02 0.09 39 6 -0.00 -0.00 0.00 -0.08 0.00 0.03 0.09 -0.00 -0.04 40 6 0.00 0.00 -0.00 0.04 -0.05 0.00 -0.05 0.05 -0.01 41 6 -0.00 0.00 -0.00 -0.03 0.09 -0.03 0.02 -0.09 0.04 42 6 -0.00 -0.00 0.00 -0.05 0.00 0.02 0.06 -0.00 -0.03 43 6 0.00 -0.00 0.00 0.00 -0.09 0.04 -0.00 0.09 -0.05 44 6 0.00 0.00 -0.00 0.03 0.04 -0.03 -0.04 -0.04 0.04 45 1 0.00 0.00 0.00 0.10 -0.03 -0.03 -0.10 0.03 0.03 46 1 0.00 0.00 -0.00 0.13 0.22 -0.17 -0.14 -0.23 0.18 47 1 0.01 -0.00 -0.00 0.34 0.00 -0.16 -0.37 -0.00 0.18 48 1 0.01 -0.01 0.00 0.20 -0.20 0.01 -0.21 0.20 -0.00 49 1 0.00 -0.00 0.00 0.09 0.05 -0.07 -0.10 -0.07 0.08 106 107 108 A A A Frequencies -- 1484.1981 1501.0967 1531.5302 Red. masses -- 2.1367 2.2638 1.9691 Frc consts -- 2.7732 3.0054 2.7212 IR Inten -- 14.4662 6.3550 5.2232 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 6 0.00 -0.00 0.00 0.00 -0.01 0.04 0.00 -0.00 0.00 3 17 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 1 -0.01 0.00 0.01 0.10 -0.02 -0.02 -0.00 -0.00 0.00 5 1 -0.01 0.01 -0.01 -0.13 0.06 -0.03 -0.01 -0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.01 0.04 -0.16 -0.01 0.00 -0.00 7 6 -0.00 0.00 -0.00 0.09 -0.06 0.04 0.01 -0.00 -0.01 8 6 0.00 -0.00 -0.00 -0.13 0.07 0.02 0.01 -0.00 0.01 9 6 -0.00 -0.00 0.00 -0.00 0.03 -0.12 -0.01 0.00 -0.00 10 6 -0.00 0.00 0.00 0.13 -0.07 -0.01 0.01 -0.00 -0.01 11 6 0.00 -0.00 -0.00 -0.08 0.04 0.07 0.00 -0.00 0.01 12 1 0.00 -0.00 -0.00 0.13 -0.11 0.19 -0.02 0.01 -0.01 13 1 0.00 -0.00 -0.00 -0.24 0.09 0.31 -0.03 0.01 0.02 14 1 -0.00 0.00 -0.00 0.02 -0.13 0.61 -0.01 0.00 0.01 15 1 -0.00 0.00 -0.00 0.27 -0.21 0.23 -0.02 0.02 -0.01 16 1 0.00 0.00 -0.00 -0.11 0.02 0.23 -0.03 0.01 0.02 17 6 0.01 -0.11 0.01 0.00 -0.00 0.00 0.00 0.00 0.04 18 6 -0.00 0.05 0.05 -0.00 0.00 -0.00 -0.00 0.03 -0.03 19 6 -0.00 -0.02 -0.11 0.00 -0.00 -0.00 0.00 -0.03 -0.02 20 6 0.01 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 21 6 0.00 -0.00 0.11 -0.00 0.00 -0.00 -0.00 0.03 -0.03 22 6 -0.01 0.04 -0.07 0.00 -0.00 -0.00 0.00 -0.03 -0.03 23 1 -0.01 0.15 0.09 0.00 0.00 0.01 -0.00 0.06 0.14 24 1 -0.03 0.20 -0.24 0.00 -0.00 0.00 0.01 -0.05 0.13 25 1 -0.05 0.45 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 26 1 -0.02 0.22 0.27 -0.00 0.00 0.01 -0.00 0.05 0.13 27 1 -0.01 0.11 -0.04 -0.00 -0.00 0.00 0.01 -0.06 0.15 28 6 0.03 0.03 0.07 -0.00 0.00 0.00 0.05 -0.02 -0.02 29 6 0.02 -0.02 -0.04 0.00 -0.00 0.00 -0.06 -0.00 -0.03 30 6 -0.07 0.03 0.03 -0.00 -0.00 -0.00 -0.01 0.03 0.05 31 6 0.02 0.02 0.05 -0.00 0.00 -0.00 0.03 -0.01 -0.02 32 6 0.08 -0.02 -0.02 0.00 0.00 0.00 -0.05 -0.00 -0.03 33 6 -0.05 0.00 -0.02 0.00 -0.00 -0.00 -0.02 0.03 0.05 34 1 -0.00 -0.04 -0.09 -0.00 0.00 -0.00 0.15 -0.10 -0.16 35 1 -0.24 0.01 -0.07 -0.01 0.00 -0.00 0.21 -0.04 0.00 36 1 -0.14 -0.11 -0.28 -0.00 0.00 -0.00 0.05 -0.01 -0.01 37 1 0.10 -0.11 -0.19 -0.00 0.00 0.00 0.14 -0.09 -0.13 38 1 -0.09 -0.02 -0.07 -0.01 0.00 -0.00 0.23 -0.04 0.01 39 6 0.06 -0.00 -0.03 0.00 -0.00 0.00 -0.01 0.08 -0.04 40 6 -0.03 0.04 -0.00 0.00 0.00 -0.00 -0.06 -0.06 0.06 41 6 0.01 -0.06 0.02 -0.00 -0.00 0.00 0.09 -0.06 -0.01 42 6 0.04 -0.00 -0.02 0.00 -0.00 0.00 -0.01 0.06 -0.03 43 6 -0.00 0.06 -0.03 0.00 0.00 -0.00 -0.06 -0.05 0.06 44 6 -0.02 -0.03 0.03 -0.00 0.00 0.00 0.08 -0.07 -0.00 45 1 -0.07 0.02 0.02 -0.00 -0.00 -0.00 -0.24 0.36 -0.07 46 1 -0.09 -0.15 0.12 -0.00 -0.01 0.00 0.06 0.29 -0.18 47 1 -0.24 -0.00 0.11 -0.00 -0.00 0.00 -0.03 0.08 -0.02 48 1 -0.14 0.13 -0.00 0.00 -0.00 0.00 -0.19 0.31 -0.07 49 1 -0.07 -0.05 0.06 -0.00 -0.01 0.00 0.07 0.33 -0.20 109 110 111 A A A Frequencies -- 1532.4652 1532.9344 1545.4751 Red. masses -- 1.9698 1.9694 2.2391 Frc consts -- 2.7255 2.7267 3.1511 IR Inten -- 8.1072 10.7100 2.7306 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 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 0.02 0.01 3 17 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.03 5 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.03 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.13 -0.07 -0.02 7 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.06 0.01 0.10 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.10 0.08 -0.09 9 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.09 -0.05 -0.01 10 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 0.03 0.12 11 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.05 -0.09 12 1 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.37 -0.23 0.11 13 1 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.37 -0.17 -0.25 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.11 -0.06 -0.02 15 1 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.38 -0.25 0.13 16 1 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.36 -0.17 -0.22 17 6 0.00 0.00 0.04 0.00 0.01 0.10 0.00 -0.00 0.00 18 6 -0.00 0.03 -0.03 -0.01 0.08 -0.09 -0.00 0.00 -0.00 19 6 0.00 -0.03 -0.02 0.01 -0.09 -0.06 0.00 -0.00 -0.00 20 6 0.00 0.01 0.03 0.00 0.01 0.08 0.00 -0.00 0.00 21 6 -0.00 0.03 -0.03 -0.01 0.08 -0.08 -0.00 0.00 -0.00 22 6 0.00 -0.03 -0.03 0.01 -0.09 -0.07 0.00 -0.00 -0.00 23 1 -0.00 0.06 0.14 -0.01 0.17 0.39 -0.00 0.00 0.01 24 1 0.01 -0.06 0.14 0.03 -0.15 0.37 0.00 -0.00 0.01 25 1 0.00 -0.02 0.03 0.01 -0.03 0.10 0.00 0.00 0.00 26 1 -0.00 0.05 0.13 -0.01 0.14 0.35 -0.00 0.00 0.01 27 1 0.02 -0.07 0.16 0.04 -0.19 0.43 0.00 -0.00 0.01 28 6 0.08 -0.03 -0.02 -0.05 0.01 0.01 0.00 -0.00 -0.00 29 6 -0.09 -0.00 -0.04 0.05 0.00 0.03 -0.00 0.00 -0.00 30 6 -0.02 0.05 0.09 0.02 -0.03 -0.05 0.00 0.00 0.00 31 6 0.06 -0.02 -0.02 -0.04 0.01 0.01 0.00 -0.00 -0.00 32 6 -0.08 -0.01 -0.04 0.05 0.00 0.03 -0.00 0.00 0.00 33 6 -0.03 0.05 0.08 0.02 -0.03 -0.05 0.00 0.00 0.00 34 1 0.25 -0.16 -0.25 -0.15 0.10 0.15 0.00 -0.00 -0.00 35 1 0.33 -0.06 0.00 -0.19 0.03 -0.00 0.00 -0.00 0.00 36 1 0.07 -0.03 -0.03 -0.04 0.02 0.02 0.00 0.00 0.00 37 1 0.22 -0.14 -0.22 -0.13 0.08 0.13 0.00 -0.00 -0.00 38 1 0.36 -0.06 0.01 -0.22 0.04 -0.01 0.00 -0.00 0.00 39 6 0.00 -0.05 0.03 0.00 -0.01 0.00 0.00 0.01 -0.00 40 6 0.04 0.04 -0.04 0.01 0.01 -0.01 -0.01 -0.01 0.01 41 6 -0.06 0.04 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 42 6 0.00 -0.04 0.02 0.00 -0.01 0.00 -0.00 0.01 -0.00 43 6 0.05 0.04 -0.04 0.01 0.01 -0.01 -0.01 -0.01 0.01 44 6 -0.06 0.05 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 45 1 0.17 -0.25 0.05 0.03 -0.04 0.01 -0.03 0.04 -0.01 46 1 -0.04 -0.20 0.12 -0.01 -0.03 0.02 0.01 0.03 -0.02 47 1 0.03 -0.05 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 48 1 0.13 -0.21 0.04 0.02 -0.03 0.01 -0.02 0.03 -0.01 49 1 -0.05 -0.23 0.14 -0.01 -0.03 0.02 0.01 0.03 -0.02 112 113 114 A A A Frequencies -- 1628.4319 1629.9304 1631.4927 Red. masses -- 4.9095 4.9876 5.0497 Frc consts -- 7.6706 7.8069 7.9193 IR Inten -- 0.6992 0.1818 0.5129 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 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 9 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 10 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 11 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 12 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 14 1 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 15 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 17 6 0.01 -0.11 -0.01 0.02 -0.15 -0.01 -0.02 0.13 0.00 18 6 -0.01 0.08 -0.05 -0.01 0.10 -0.06 0.01 -0.09 0.07 19 6 0.01 -0.10 -0.03 0.01 -0.14 -0.04 -0.01 0.11 0.02 20 6 -0.02 0.19 0.00 -0.03 0.24 -0.00 0.02 -0.20 0.01 21 6 0.01 -0.10 0.02 0.02 -0.13 0.03 -0.01 0.12 -0.05 22 6 -0.01 0.09 0.06 -0.01 0.11 0.08 0.01 -0.10 -0.05 23 1 -0.00 -0.05 -0.18 -0.00 -0.06 -0.22 0.00 0.03 0.18 24 1 0.00 -0.05 -0.10 0.00 -0.06 -0.14 0.00 0.03 0.14 25 1 0.03 -0.29 0.01 0.04 -0.36 0.01 -0.03 0.30 0.01 26 1 0.01 -0.03 0.11 0.01 -0.04 0.15 -0.01 0.05 -0.10 27 1 0.01 -0.03 0.16 0.01 -0.03 0.20 -0.01 0.04 -0.18 28 6 -0.02 -0.02 -0.03 -0.05 -0.04 -0.11 -0.09 -0.06 -0.17 29 6 0.04 0.00 0.02 0.09 0.01 0.06 0.14 0.01 0.09 30 6 -0.02 -0.01 -0.03 -0.02 -0.05 -0.10 -0.04 -0.07 -0.15 31 6 0.04 0.02 0.06 0.09 0.07 0.17 0.14 0.10 0.26 32 6 -0.04 -0.01 -0.03 -0.07 -0.03 -0.08 -0.12 -0.04 -0.13 33 6 0.00 0.01 0.03 -0.02 0.05 0.10 -0.02 0.07 0.14 34 1 0.05 -0.02 -0.03 0.14 -0.07 -0.10 0.22 -0.10 -0.13 35 1 0.05 -0.02 -0.02 0.08 -0.05 -0.08 0.15 -0.08 -0.11 36 1 -0.04 -0.04 -0.09 -0.13 -0.10 -0.26 -0.19 -0.15 -0.39 37 1 -0.03 -0.00 -0.02 -0.12 0.03 0.01 -0.18 0.03 -0.00 38 1 -0.07 0.01 0.00 -0.17 0.04 0.03 -0.25 0.06 0.04 39 6 -0.17 -0.01 0.08 0.11 -0.00 -0.06 -0.03 0.00 0.02 40 6 0.11 0.09 -0.10 -0.07 -0.04 0.06 0.02 0.01 -0.02 41 6 -0.16 0.04 0.06 0.11 -0.04 -0.03 -0.03 0.01 0.01 42 6 0.28 0.00 -0.13 -0.18 0.01 0.08 0.05 -0.00 -0.02 43 6 -0.15 -0.04 0.09 0.09 0.02 -0.05 -0.03 -0.00 0.01 44 6 0.14 -0.08 -0.02 -0.09 0.06 0.01 0.03 -0.02 -0.00 45 1 -0.10 0.24 -0.08 0.07 -0.16 0.05 -0.02 0.05 -0.01 46 1 -0.09 0.17 -0.04 0.06 -0.09 0.01 -0.02 0.02 -0.00 47 1 -0.43 0.00 0.20 0.26 0.01 -0.13 -0.08 -0.00 0.04 48 1 -0.03 -0.16 0.10 -0.00 0.12 -0.06 0.00 -0.04 0.02 49 1 -0.01 -0.25 0.13 -0.00 0.15 -0.08 0.00 -0.04 0.02 115 116 117 A A A Frequencies -- 1638.1548 1645.0344 1646.0893 Red. masses -- 5.4008 5.1654 5.1961 Frc consts -- 8.5392 8.2357 8.2953 IR Inten -- 0.6748 0.5371 1.4767 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 6 -0.00 -0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 1 0.11 -0.02 -0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.11 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.06 -0.29 0.00 0.00 -0.00 0.00 0.00 0.00 7 6 -0.09 0.01 0.20 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 -0.06 0.07 -0.19 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 0.01 -0.08 0.35 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 0.05 0.01 -0.21 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.09 -0.09 0.17 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 -0.26 0.14 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.21 0.13 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.02 0.11 -0.50 0.00 0.00 -0.01 0.00 -0.00 0.00 15 1 0.20 -0.11 -0.09 0.01 -0.00 0.00 0.00 -0.00 0.00 16 1 0.27 -0.14 -0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.00 0.00 0.11 18 6 0.00 -0.00 0.00 0.01 -0.02 0.10 -0.01 0.05 -0.21 19 6 -0.00 0.00 0.00 0.00 -0.04 -0.11 0.00 0.06 0.22 20 6 0.00 -0.01 0.00 0.00 0.01 0.06 -0.00 0.01 -0.12 21 6 -0.00 0.00 -0.00 -0.01 0.02 -0.11 0.01 -0.06 0.22 22 6 0.00 -0.00 -0.00 -0.00 0.03 0.10 -0.00 -0.05 -0.20 23 1 0.00 0.00 0.01 0.01 -0.10 -0.11 -0.01 0.18 0.19 24 1 0.00 0.00 0.00 0.01 -0.10 0.11 -0.03 0.19 -0.23 25 1 -0.00 0.01 -0.00 0.00 -0.01 0.07 -0.00 -0.02 -0.13 26 1 -0.00 0.00 -0.00 -0.01 0.10 0.12 0.02 -0.21 -0.22 27 1 -0.00 0.00 -0.01 -0.02 0.10 -0.10 0.03 -0.20 0.22 28 6 -0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.08 0.02 0.02 29 6 0.01 0.00 0.00 0.02 -0.01 -0.00 0.16 -0.04 -0.02 30 6 -0.00 -0.00 -0.01 -0.02 0.01 0.02 -0.13 0.07 0.09 31 6 0.01 0.00 0.01 0.01 -0.01 -0.01 0.09 -0.02 -0.02 32 6 -0.01 -0.00 -0.01 -0.02 0.01 0.00 -0.18 0.04 0.01 33 6 0.00 0.00 0.01 0.02 -0.01 -0.01 0.13 -0.06 -0.08 34 1 0.01 -0.00 -0.01 -0.02 0.02 0.03 -0.07 0.09 0.17 35 1 0.01 -0.00 -0.00 0.03 0.00 0.01 0.23 -0.01 0.07 36 1 -0.01 -0.01 -0.02 0.02 -0.00 0.00 0.08 -0.04 -0.05 37 1 -0.01 -0.00 -0.00 0.02 -0.01 -0.03 0.08 -0.10 -0.19 38 1 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.21 0.00 -0.07 39 6 0.00 -0.00 -0.00 -0.01 0.12 -0.05 -0.00 0.03 -0.01 40 6 -0.00 0.00 -0.00 -0.01 -0.23 0.12 -0.00 -0.07 0.04 41 6 0.00 -0.01 0.00 -0.11 0.24 -0.07 -0.03 0.07 -0.02 42 6 -0.00 0.00 0.00 0.02 -0.13 0.06 0.00 -0.04 0.02 43 6 0.00 -0.00 0.00 0.02 0.24 -0.13 0.01 0.07 -0.04 44 6 -0.00 0.00 -0.00 0.09 -0.23 0.07 0.02 -0.06 0.02 45 1 0.00 -0.00 0.00 -0.27 0.23 0.01 -0.07 0.06 0.00 46 1 0.00 0.00 -0.00 -0.17 -0.25 0.21 -0.05 -0.07 0.06 47 1 0.00 0.00 -0.00 0.03 -0.15 0.06 0.02 -0.04 0.01 48 1 -0.00 0.01 -0.00 0.27 -0.25 0.00 0.08 -0.07 -0.00 49 1 -0.00 0.00 0.00 0.16 0.22 -0.19 0.05 0.07 -0.06 118 119 120 A A A Frequencies -- 1646.6048 1659.0001 3181.9390 Red. masses -- 5.2305 5.4470 1.0848 Frc consts -- 8.3555 8.8329 6.4710 IR Inten -- 1.6590 0.2067 0.8708 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 6 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 3 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 1 0.01 0.00 -0.00 0.01 0.00 0.02 0.00 -0.00 0.00 5 1 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 -0.00 -0.01 6 6 -0.00 0.00 -0.00 -0.18 0.10 0.02 0.00 -0.00 -0.00 7 6 0.00 -0.00 0.00 0.25 -0.12 -0.11 0.01 -0.01 0.02 8 6 -0.01 0.00 -0.00 -0.24 0.15 -0.03 0.02 -0.00 -0.04 9 6 0.00 -0.00 0.00 0.12 -0.07 -0.01 -0.04 0.02 0.01 10 6 -0.00 0.00 -0.00 -0.24 0.12 0.10 0.02 -0.02 0.03 11 6 0.00 -0.00 0.00 0.26 -0.16 0.04 0.01 -0.00 -0.02 12 1 -0.01 0.00 -0.00 -0.28 0.20 -0.23 -0.09 0.02 0.20 13 1 0.00 -0.00 -0.01 0.20 -0.07 -0.27 -0.22 0.20 -0.37 14 1 0.00 -0.00 -0.01 0.13 -0.08 -0.03 0.52 -0.29 -0.08 15 1 0.01 -0.01 0.00 0.22 -0.17 0.20 -0.22 0.03 0.49 16 1 0.00 -0.00 0.00 -0.26 0.09 0.31 -0.12 0.12 -0.20 17 6 0.00 -0.00 0.08 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.01 0.03 -0.15 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 0.00 0.04 0.15 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.01 -0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 0.01 -0.05 0.15 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 -0.03 -0.14 -0.00 0.00 0.00 0.00 0.00 -0.00 23 1 -0.01 0.12 0.12 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 1 -0.02 0.13 -0.16 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 1 -0.00 -0.02 -0.09 -0.00 -0.00 0.00 0.00 0.00 0.00 26 1 0.01 -0.14 -0.15 -0.00 0.00 0.00 -0.00 0.00 -0.00 27 1 0.02 -0.13 0.15 0.00 0.00 -0.00 0.00 -0.01 -0.00 28 6 0.10 -0.04 -0.05 -0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.21 0.05 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.18 -0.10 -0.14 -0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.10 0.04 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 0.23 -0.05 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 6 -0.17 0.09 0.13 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 1 0.12 -0.14 -0.25 -0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.30 0.00 -0.10 0.00 0.00 0.00 -0.00 0.00 0.00 36 1 -0.14 0.04 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 37 1 -0.13 0.15 0.26 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 1 0.25 0.00 0.10 -0.00 0.00 -0.00 0.00 -0.00 -0.00 39 6 -0.02 0.04 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 40 6 0.00 -0.07 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 41 6 -0.05 0.08 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 42 6 0.02 -0.04 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 43 6 -0.00 0.07 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 44 6 0.04 -0.08 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.09 0.09 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.06 -0.07 0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 47 1 -0.01 -0.05 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 48 1 0.08 -0.09 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 49 1 0.05 0.05 -0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 121 122 123 A A A Frequencies -- 3187.1547 3188.7811 3189.8815 Red. masses -- 1.0862 1.0856 1.0876 Frc consts -- 6.5006 6.5039 6.5202 IR Inten -- 2.3340 0.3500 2.4490 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 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 1 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.03 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.04 9 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.04 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.03 12 1 -0.01 0.00 0.01 -0.00 0.00 0.01 0.17 -0.03 -0.39 13 1 -0.01 0.01 -0.02 -0.00 0.00 -0.01 0.26 -0.24 0.45 14 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.05 0.03 0.00 15 1 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.21 0.03 0.48 16 1 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.20 0.20 -0.35 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.05 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 -0.00 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 0.01 -0.08 0.05 0.00 -0.00 0.00 0.00 -0.01 0.00 24 1 -0.03 0.30 0.17 -0.00 0.01 0.00 -0.00 0.02 0.01 25 1 -0.01 -0.01 -0.40 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 26 1 0.05 -0.42 0.24 -0.00 0.00 -0.00 0.00 -0.01 0.01 27 1 -0.06 0.60 0.32 0.00 -0.01 -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 0.00 -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 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 33 6 -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 0.01 35 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.02 36 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.03 0.01 0.01 37 1 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.02 38 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 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 -0.01 0.01 0.00 -0.00 0.00 0.00 41 6 0.00 0.00 -0.00 0.03 0.02 -0.03 0.00 0.00 -0.00 42 6 0.00 -0.00 0.00 0.01 -0.05 0.02 0.00 -0.00 0.00 43 6 -0.00 0.00 0.00 -0.03 0.02 0.01 -0.00 0.00 0.00 44 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.10 -0.06 0.07 -0.00 -0.00 0.00 46 1 0.00 -0.00 -0.00 0.37 -0.19 -0.07 0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 -0.11 0.58 -0.24 -0.00 0.01 -0.00 48 1 -0.00 -0.00 0.00 -0.41 -0.27 0.33 -0.01 -0.01 0.01 49 1 0.00 -0.00 -0.00 0.15 -0.07 -0.03 0.00 -0.00 -0.00 124 125 126 A A A Frequencies -- 3189.9646 3192.7533 3198.2906 Red. masses -- 1.0856 1.0881 1.0879 Frc consts -- 6.5088 6.5353 6.5568 IR Inten -- 1.3024 1.3009 1.6204 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 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 17 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.01 0.02 5 1 -0.00 0.00 0.01 -0.00 0.00 0.01 0.01 -0.00 -0.03 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -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 -0.01 12 1 0.01 -0.00 -0.02 -0.00 0.00 0.01 -0.03 0.01 0.07 13 1 0.01 -0.01 0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.02 14 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 0.04 0.01 15 1 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.00 16 1 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.04 0.04 -0.06 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.04 0.02 -0.00 0.00 0.00 19 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.05 -0.03 0.00 -0.00 -0.00 22 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 23 1 -0.00 0.00 -0.00 0.02 -0.16 0.09 0.00 -0.00 0.00 24 1 0.00 -0.01 -0.00 -0.05 0.57 0.32 -0.00 0.01 0.00 25 1 0.00 0.00 0.01 -0.01 -0.01 -0.45 0.00 -0.00 0.00 26 1 -0.00 0.00 -0.00 -0.01 0.06 -0.03 -0.00 0.01 -0.00 27 1 0.00 -0.00 -0.00 0.05 -0.50 -0.27 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 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.02 30 6 0.04 0.01 0.03 0.00 -0.00 -0.00 0.03 0.01 0.02 31 6 -0.05 0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 0.00 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.02 0.04 33 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.01 -0.03 34 1 -0.18 -0.03 -0.13 -0.01 -0.00 -0.00 0.50 0.09 0.35 35 1 -0.03 0.17 0.34 -0.00 0.00 0.01 0.03 -0.24 -0.48 36 1 0.53 -0.19 -0.20 0.00 -0.00 -0.00 -0.03 0.01 0.02 37 1 -0.51 -0.08 -0.35 -0.00 -0.00 -0.00 -0.40 -0.06 -0.28 38 1 -0.01 0.09 0.20 0.00 -0.00 -0.01 -0.01 0.10 0.21 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 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 43 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 44 6 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 -0.01 -0.00 0.01 0.01 0.00 -0.01 46 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 47 1 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 48 1 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.01 49 1 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 127 128 129 A A A Frequencies -- 3198.5508 3198.9507 3203.2276 Red. masses -- 1.0911 1.0891 1.0919 Frc consts -- 6.5768 6.5664 6.6010 IR Inten -- 15.4100 11.6523 14.0332 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 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.01 -0.01 0.01 5 1 -0.00 0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.01 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 6 -0.02 0.02 -0.04 -0.00 0.00 -0.01 0.00 -0.00 0.00 8 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 -0.04 0.03 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.02 0.00 0.04 -0.00 0.00 0.01 0.00 -0.00 -0.00 12 1 0.20 -0.04 -0.48 0.04 -0.01 -0.09 -0.00 0.00 0.01 13 1 0.06 -0.06 0.11 0.01 -0.01 0.02 0.00 -0.00 0.01 14 1 0.51 -0.29 -0.08 0.08 -0.05 -0.01 0.00 -0.00 -0.00 15 1 0.02 -0.00 -0.05 0.00 -0.00 -0.01 -0.00 0.00 0.00 16 1 0.25 -0.24 0.43 0.04 -0.04 0.07 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.02 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.04 0.03 20 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.02 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 23 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.03 -0.21 0.12 24 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.04 0.46 0.25 25 1 0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.47 26 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.46 -0.28 27 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.03 0.32 0.17 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 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 0.06 0.01 0.04 0.03 0.01 0.02 -0.01 -0.00 -0.00 35 1 0.00 -0.03 -0.07 0.00 -0.02 -0.03 -0.00 0.00 0.00 36 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 37 1 -0.05 -0.01 -0.04 -0.03 -0.00 -0.02 0.00 0.00 0.00 38 1 -0.00 0.01 0.03 -0.00 0.01 0.02 -0.00 0.00 0.01 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 0.02 -0.01 -0.00 -0.00 0.00 0.00 41 6 0.01 0.00 -0.01 -0.04 -0.02 0.03 0.00 0.00 -0.00 42 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 43 6 0.01 -0.00 -0.00 -0.05 0.03 0.01 0.00 -0.00 -0.00 44 6 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 45 1 0.04 0.02 -0.03 -0.20 -0.13 0.15 -0.01 -0.01 0.01 46 1 -0.10 0.05 0.02 0.58 -0.30 -0.12 -0.01 0.00 0.00 47 1 0.00 -0.02 0.01 -0.03 0.12 -0.05 0.00 -0.01 0.01 48 1 -0.07 -0.05 0.06 0.43 0.28 -0.34 -0.01 -0.01 0.01 49 1 0.03 -0.02 -0.01 -0.20 0.10 0.04 0.01 -0.00 -0.00 130 131 132 A A A Frequencies -- 3205.2513 3205.7214 3209.0434 Red. masses -- 1.0945 1.0918 1.0929 Frc consts -- 6.6250 6.6104 6.6309 IR Inten -- 26.7252 17.0049 18.3278 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 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 17 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 1 -0.00 0.00 -0.01 0.01 -0.02 0.02 0.00 -0.00 0.00 5 1 -0.00 0.00 0.00 0.01 -0.00 -0.04 0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.02 0.02 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.02 -0.00 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.02 0.02 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.02 -0.00 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.22 0.04 0.50 -0.02 0.00 0.04 -0.00 0.00 0.00 13 1 0.19 -0.17 0.31 0.02 -0.02 0.03 -0.00 0.00 -0.00 14 1 -0.06 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 -0.19 0.03 0.43 -0.01 0.00 0.03 0.00 -0.00 -0.00 16 1 0.25 -0.24 0.42 0.02 -0.02 0.03 -0.00 0.00 -0.01 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 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 6 -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 0.02 -0.01 24 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 25 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 26 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.02 27 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 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 0.01 0.03 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.05 0.02 0.02 -0.00 0.00 0.00 32 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 33 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.00 -0.00 -0.00 34 1 -0.04 -0.01 -0.02 0.47 0.08 0.33 0.02 0.00 0.01 35 1 0.00 -0.01 -0.01 -0.01 0.06 0.13 -0.00 0.00 0.00 36 1 -0.04 0.02 0.02 0.55 -0.20 -0.21 0.01 -0.00 -0.01 37 1 -0.02 -0.00 -0.02 0.28 0.04 0.20 0.01 0.00 0.01 38 1 -0.00 0.01 0.02 0.02 -0.16 -0.33 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 0.02 -0.01 -0.01 41 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 42 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 0.02 43 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.01 44 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.02 0.02 45 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.34 0.21 -0.26 46 1 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.29 0.14 0.06 47 1 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.12 0.62 -0.26 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.21 0.13 -0.17 49 1 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.28 0.14 0.06 133 134 135 A A A Frequencies -- 3212.0450 3214.1016 3214.6860 Red. masses -- 1.0978 1.0956 1.0937 Frc consts -- 6.6735 6.6684 6.6592 IR Inten -- 15.4072 16.0303 15.0128 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 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 0.01 -0.02 0.03 -0.00 0.01 -0.01 0.01 -0.01 0.01 5 1 0.01 -0.00 -0.03 -0.00 0.00 0.01 0.01 -0.00 -0.02 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.02 0.00 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.04 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.02 0.02 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.02 -0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 -0.16 0.03 0.37 -0.00 -0.00 0.00 0.00 -0.00 -0.01 13 1 0.23 -0.21 0.40 -0.00 0.00 -0.00 -0.00 0.00 -0.01 14 1 0.44 -0.25 -0.07 -0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.18 -0.02 -0.41 -0.00 0.00 0.00 -0.00 0.00 0.01 16 1 -0.15 0.15 -0.26 0.00 -0.00 0.00 0.01 -0.01 0.01 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 -0.01 0.05 -0.03 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 0.00 -0.00 0.03 -0.02 -0.00 0.00 -0.00 23 1 -0.00 0.00 -0.00 0.04 -0.32 0.19 0.00 -0.01 0.01 24 1 0.00 -0.00 -0.00 -0.01 0.13 0.07 -0.00 0.00 0.00 25 1 -0.00 0.00 -0.00 0.01 0.01 0.58 0.00 0.00 0.02 26 1 0.00 -0.00 0.00 0.07 -0.56 0.33 0.00 -0.02 0.01 27 1 0.00 -0.01 -0.00 0.02 -0.21 -0.12 0.00 -0.02 -0.01 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 -0.03 -0.05 30 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 32 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.04 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.00 -0.02 34 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.31 0.05 0.21 35 1 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.04 0.24 0.47 36 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.18 0.06 0.06 37 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.19 0.03 0.13 38 1 -0.00 0.01 0.02 0.00 -0.02 -0.03 -0.05 0.30 0.62 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 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 43 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 44 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.02 -0.01 0.01 -0.02 -0.01 0.02 -0.00 -0.00 0.00 46 1 -0.01 0.01 0.00 -0.04 0.02 0.01 0.00 -0.00 -0.00 47 1 -0.00 0.01 -0.00 -0.01 0.03 -0.01 0.00 -0.00 0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 49 1 -0.00 0.00 0.00 -0.03 0.02 0.01 0.00 -0.00 -0.00 136 137 138 A A A Frequencies -- 3218.1594 3218.9182 3220.5626 Red. masses -- 1.0939 1.0973 1.0950 Frc consts -- 6.6748 6.6989 6.6915 IR Inten -- 5.0689 15.8191 12.1998 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 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 17 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.00 -0.00 0.00 5 1 0.00 -0.00 -0.00 -0.01 0.00 0.03 0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 14 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 20 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 21 6 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 22 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.01 23 1 -0.01 0.10 -0.06 0.00 -0.01 0.01 0.03 -0.27 0.16 24 1 -0.01 0.07 0.04 0.00 -0.00 -0.00 0.01 -0.13 -0.07 25 1 0.00 0.00 0.08 0.00 0.00 0.01 -0.00 -0.00 -0.09 26 1 0.01 -0.06 0.03 0.00 -0.01 0.00 -0.01 0.05 -0.03 27 1 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 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 -0.02 -0.04 0.00 -0.00 -0.00 30 6 0.00 0.00 0.00 -0.03 -0.00 -0.02 -0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.04 0.01 0.01 -0.00 0.00 0.00 32 6 0.00 -0.00 -0.00 -0.00 0.02 0.04 -0.00 0.00 0.00 33 6 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 0.00 0.00 34 1 0.01 0.00 0.01 -0.22 -0.04 -0.15 -0.03 -0.01 -0.02 35 1 -0.00 0.01 0.03 0.03 -0.22 -0.44 0.00 -0.02 -0.05 36 1 -0.03 0.01 0.01 0.40 -0.14 -0.15 0.04 -0.01 -0.01 37 1 -0.02 -0.00 -0.02 0.34 0.05 0.24 0.03 0.01 0.02 38 1 0.00 -0.02 -0.03 -0.04 0.23 0.47 -0.00 0.03 0.05 39 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 40 6 -0.03 0.02 0.01 0.00 -0.00 -0.00 -0.06 0.03 0.01 41 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.02 -0.02 0.02 42 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.02 0.01 43 6 -0.03 0.02 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.00 44 6 -0.05 -0.03 0.04 -0.01 -0.00 0.00 0.01 0.01 -0.01 45 1 0.52 0.34 -0.40 0.06 0.04 -0.05 -0.16 -0.10 0.12 46 1 0.36 -0.18 -0.07 0.06 -0.03 -0.01 -0.20 0.10 0.04 47 1 0.02 -0.13 0.06 0.01 -0.04 0.02 -0.04 0.22 -0.09 48 1 0.07 0.05 -0.05 -0.03 -0.02 0.02 0.25 0.16 -0.20 49 1 0.40 -0.20 -0.08 -0.06 0.03 0.01 0.65 -0.33 -0.13 139 140 141 A A A Frequencies -- 3221.4825 3240.8338 3347.7027 Red. masses -- 1.0944 1.0546 1.1213 Frc consts -- 6.6919 6.5259 7.4040 IR Inten -- 13.8930 16.4987 6.5472 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 6 0.00 0.00 0.00 0.05 -0.05 -0.01 0.00 0.03 -0.10 3 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 1 -0.00 -0.00 0.00 -0.26 0.46 -0.53 0.23 -0.40 0.45 5 1 0.00 -0.00 -0.00 -0.23 0.07 0.60 -0.27 0.10 0.70 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.01 0.00 0.03 -0.00 -0.00 0.01 13 1 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 14 1 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 15 1 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 16 1 0.00 -0.00 0.00 -0.02 0.02 -0.03 0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 0.01 -0.06 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 -0.09 0.68 -0.40 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.03 0.30 0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 25 1 0.01 0.00 0.21 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 1 0.02 -0.13 0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 1 0.00 -0.04 -0.02 -0.00 0.03 0.02 0.00 -0.01 -0.01 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 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 1 -0.02 -0.00 -0.01 0.06 0.01 0.04 0.02 0.00 0.01 35 1 0.00 -0.01 -0.03 -0.00 0.01 0.01 -0.00 0.00 0.00 36 1 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 0.02 0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.00 0.02 0.04 0.00 -0.00 -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 -0.02 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 44 6 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 45 1 -0.17 -0.11 0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 -0.14 0.07 0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 47 1 -0.02 0.10 -0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 48 1 0.09 0.06 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 49 1 0.19 -0.10 -0.04 0.01 -0.00 -0.00 -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 6 and mass 12.00000 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 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 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Molecular mass: 388.11477 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10295.145249 13077.024638 13761.174826 X 0.998861 -0.046830 -0.009102 Y 0.045854 0.995090 -0.087716 Z 0.013165 0.087199 0.996104 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00841 0.00662 0.00629 Rotational constants (GHZ): 0.17530 0.13801 0.13115 1 imaginary frequencies ignored. Zero-point vibrational energy 1035062.1 (Joules/Mol) 247.38577 (Kcal/Mol) Warning -- explicit consideration of 34 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.45 31.75 33.58 49.31 58.78 (Kelvin) 70.89 80.46 83.35 92.10 104.85 109.34 153.50 209.96 220.74 277.94 291.00 296.89 348.90 360.09 376.90 390.61 536.80 574.82 586.27 588.04 595.32 597.13 642.51 653.36 721.48 735.57 742.26 749.23 787.33 907.26 908.17 908.43 913.53 995.82 1012.23 1017.07 1017.70 1018.56 1033.20 1036.82 1093.25 1096.28 1097.95 1111.33 1190.67 1224.57 1241.51 1242.32 1248.52 1295.52 1326.85 1346.55 1350.72 1354.46 1388.74 1408.46 1408.97 1412.64 1425.36 1441.11 1448.01 1449.73 1452.12 1458.48 1459.86 1461.86 1467.63 1483.95 1515.02 1516.81 1517.27 1521.02 1599.44 1600.83 1602.59 1605.19 1607.59 1609.17 1619.24 1716.01 1722.89 1723.26 1723.94 1747.39 1760.65 1761.51 1763.90 1803.44 1907.23 1914.89 1919.74 1948.42 1970.34 1972.26 1972.67 1975.29 2099.34 2128.75 2132.51 2135.43 2159.74 2203.53 2204.88 2205.55 2223.59 2342.95 2345.11 2347.35 2356.94 2366.84 2368.36 2369.10 2386.93 4578.10 4585.60 4587.94 4589.53 4589.65 4593.66 4601.63 4602.00 4602.58 4608.73 4611.64 4612.32 4617.10 4621.42 4624.38 4625.22 4630.21 4631.31 4633.67 4634.99 4662.84 4816.60 Zero-point correction= 0.394234 (Hartree/Particle) Thermal correction to Energy= 0.418706 Thermal correction to Enthalpy= 0.419651 Thermal correction to Gibbs Free Energy= 0.334893 Sum of electronic and zero-point Energies= -1767.020406 Sum of electronic and thermal Energies= -1766.995934 Sum of electronic and thermal Enthalpies= -1766.994990 Sum of electronic and thermal Free Energies= -1767.079748 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 262.742 93.274 178.387 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.760 Rotational 0.889 2.981 35.870 Vibrational 260.965 87.312 98.757 Vibration 1 0.593 1.987 7.870 Vibration 2 0.593 1.985 6.439 Vibration 3 0.593 1.985 6.328 Vibration 4 0.594 1.983 5.565 Vibration 5 0.594 1.981 5.217 Vibration 6 0.595 1.978 4.847 Vibration 7 0.596 1.975 4.596 Vibration 8 0.596 1.974 4.527 Vibration 9 0.597 1.971 4.329 Vibration 10 0.599 1.967 4.074 Vibration 11 0.599 1.965 3.992 Vibration 12 0.606 1.944 3.328 Vibration 13 0.617 1.907 2.725 Vibration 14 0.619 1.899 2.629 Vibration 15 0.635 1.849 2.197 Vibration 16 0.639 1.837 2.112 Vibration 17 0.641 1.831 2.076 Vibration 18 0.659 1.775 1.784 Vibration 19 0.663 1.762 1.729 Vibration 20 0.669 1.742 1.649 Vibration 21 0.675 1.726 1.587 Vibration 22 0.745 1.527 1.067 Vibration 23 0.766 1.471 0.964 Vibration 24 0.772 1.454 0.936 Vibration 25 0.773 1.451 0.931 Vibration 26 0.777 1.440 0.913 Vibration 27 0.778 1.438 0.909 Vibration 28 0.806 1.368 0.806 Vibration 29 0.813 1.352 0.783 Vibration 30 0.857 1.247 0.654 Vibration 31 0.866 1.225 0.631 Vibration 32 0.871 1.215 0.620 Vibration 33 0.876 1.204 0.608 Vibration 34 0.902 1.146 0.550 Q Log10(Q) Ln(Q) Total Bot 0.912070-154 -154.039972 -354.690143 Total V=0 0.197273D+28 27.295068 62.849217 Vib (Bot) 0.196965-169 -169.705610 -390.761608 Vib (Bot) 1 0.193018D+02 1.285598 2.960199 Vib (Bot) 2 0.938565D+01 0.972464 2.239182 Vib (Bot) 3 0.887486D+01 0.948162 2.183223 Vib (Bot) 4 0.603905D+01 0.780968 1.798246 Vib (Bot) 5 0.506453D+01 0.704539 1.622261 Vib (Bot) 6 0.419619D+01 0.622855 1.434176 Vib (Bot) 7 0.369450D+01 0.567556 1.306846 Vib (Bot) 8 0.356561D+01 0.552133 1.271334 Vib (Bot) 9 0.322431D+01 0.508437 1.170719 Vib (Bot) 10 0.282899D+01 0.451632 1.039921 Vib (Bot) 11 0.271163D+01 0.433231 0.997551 Vib (Bot) 12 0.192100D+01 0.283527 0.652846 Vib (Bot) 13 0.139109D+01 0.143356 0.330089 Vib (Bot) 14 0.132031D+01 0.120677 0.277868 Vib (Bot) 15 0.103481D+01 0.014862 0.034222 Vib (Bot) 16 0.985011D+00 -0.006559 -0.015102 Vib (Bot) 17 0.963908D+00 -0.015964 -0.036759 Vib (Bot) 18 0.807668D+00 -0.092767 -0.213605 Vib (Bot) 19 0.779732D+00 -0.108055 -0.248805 Vib (Bot) 20 0.740739D+00 -0.130335 -0.300107 Vib (Bot) 21 0.711313D+00 -0.147939 -0.340643 Vib (Bot) 22 0.486933D+00 -0.312531 -0.719629 Vib (Bot) 23 0.446286D+00 -0.350386 -0.806795 Vib (Bot) 24 0.435008D+00 -0.361503 -0.832391 Vib (Bot) 25 0.433295D+00 -0.363216 -0.836335 Vib (Bot) 26 0.426383D+00 -0.370200 -0.852417 Vib (Bot) 27 0.424679D+00 -0.371939 -0.856421 Vib (Bot) 28 0.385078D+00 -0.414451 -0.954309 Vib (Bot) 29 0.376373D+00 -0.424381 -0.977174 Vib (Bot) 30 0.327329D+00 -0.485016 -1.116791 Vib (Bot) 31 0.318251D+00 -0.497230 -1.144915 Vib (Bot) 32 0.314057D+00 -0.502992 -1.158182 Vib (Bot) 33 0.309759D+00 -0.508976 -1.171959 Vib (Bot) 34 0.287543D+00 -0.541298 -1.246384 Vib (V=0) 0.426020D+12 11.629430 26.777752 Vib (V=0) 1 0.198083D+02 1.296847 2.986100 Vib (V=0) 2 0.989896D+01 0.995590 2.292430 Vib (V=0) 3 0.938894D+01 0.972616 2.239532 Vib (V=0) 4 0.655971D+01 0.816885 1.880946 Vib (V=0) 5 0.558915D+01 0.747346 1.720827 Vib (V=0) 6 0.472587D+01 0.674482 1.553051 Vib (V=0) 7 0.422818D+01 0.626154 1.441773 Vib (V=0) 8 0.410049D+01 0.612836 1.411107 Vib (V=0) 9 0.376285D+01 0.575517 1.325176 Vib (V=0) 10 0.337284D+01 0.527996 1.215755 Vib (V=0) 11 0.325735D+01 0.512864 1.180913 Vib (V=0) 12 0.248500D+01 0.395327 0.910274 Vib (V=0) 13 0.197822D+01 0.296275 0.682198 Vib (V=0) 14 0.191182D+01 0.281446 0.648053 Vib (V=0) 15 0.164928D+01 0.217294 0.500338 Vib (V=0) 16 0.160465D+01 0.205380 0.472905 Vib (V=0) 17 0.158587D+01 0.200268 0.461135 Vib (V=0) 18 0.144991D+01 0.161341 0.371501 Vib (V=0) 19 0.142627D+01 0.154203 0.355065 Vib (V=0) 20 0.139370D+01 0.144168 0.331960 Vib (V=0) 21 0.136946D+01 0.136550 0.314419 Vib (V=0) 22 0.119793D+01 0.078431 0.180593 Vib (V=0) 23 0.117020D+01 0.068261 0.157177 Vib (V=0) 24 0.116275D+01 0.065485 0.150784 Vib (V=0) 25 0.116162D+01 0.065065 0.149818 Vib (V=0) 26 0.115712D+01 0.063377 0.145932 Vib (V=0) 27 0.115601D+01 0.062963 0.144977 Vib (V=0) 28 0.113110D+01 0.053500 0.123189 Vib (V=0) 29 0.112582D+01 0.051471 0.118516 Vib (V=0) 30 0.109762D+01 0.040450 0.093140 Vib (V=0) 31 0.109269D+01 0.038498 0.088644 Vib (V=0) 32 0.109045D+01 0.037606 0.086591 Vib (V=0) 33 0.108818D+01 0.036699 0.084503 Vib (V=0) 34 0.107678D+01 0.032129 0.073980 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300534D+09 8.477894 19.521073 Rotational 0.154079D+08 7.187744 16.550392 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000004874 0.000014783 -0.000015706 2 6 -0.000002004 -0.000011867 -0.000005936 3 17 -0.000000431 0.000006372 0.000001649 4 1 0.000004311 -0.000000198 0.000024295 5 1 0.000001770 0.000000562 -0.000008547 6 6 0.000002598 -0.000001407 0.000001797 7 6 0.000000868 0.000000038 -0.000000948 8 6 0.000000241 0.000001193 -0.000000534 9 6 0.000000012 -0.000002329 0.000000795 10 6 -0.000002090 0.000000301 -0.000000094 11 6 0.000000325 0.000000957 -0.000001690 12 1 -0.000000513 0.000000144 -0.000000351 13 1 -0.000000199 0.000000642 -0.000000081 14 1 -0.000000174 0.000000278 0.000000027 15 1 -0.000000062 -0.000000108 0.000000192 16 1 0.000000134 -0.000000192 0.000000184 17 6 -0.000000356 -0.000000267 0.000001393 18 6 0.000007970 0.000006082 -0.000006001 19 6 0.000001447 -0.000002603 0.000001958 20 6 -0.000000484 0.000000553 -0.000000081 21 6 -0.000000872 -0.000001267 -0.000002076 22 6 0.000001724 0.000000040 -0.000001328 23 1 -0.000001544 -0.000001486 0.000000178 24 1 0.000000166 -0.000000500 0.000000103 25 1 0.000000702 -0.000000443 0.000000544 26 1 0.000000122 -0.000000439 0.000000479 27 1 -0.000012743 -0.000007521 -0.000000260 28 6 -0.000002385 -0.000005744 0.000005108 29 6 0.000000897 0.000000417 -0.000002178 30 6 -0.000000364 0.000001185 0.000000064 31 6 0.000000475 -0.000001104 0.000000458 32 6 0.000001419 0.000001191 -0.000000932 33 6 -0.000005502 0.000005830 -0.000001927 34 1 0.000002445 -0.000008424 -0.000000356 35 1 -0.000000309 -0.000000251 0.000000639 36 1 -0.000000217 -0.000000576 0.000000148 37 1 -0.000000433 0.000000045 0.000000091 38 1 0.000000289 -0.000000740 -0.000000137 39 6 -0.000003319 -0.000000456 0.000009937 40 6 -0.000000790 0.000001336 -0.000001229 41 6 0.000003075 -0.000001339 0.000001663 42 6 -0.000000279 0.000002063 -0.000001717 43 6 0.000001450 0.000001718 0.000002689 44 6 -0.000003160 0.000002433 -0.000004947 45 1 -0.000000741 0.000000381 0.000000592 46 1 -0.000000195 0.000000073 0.000000743 47 1 -0.000000397 0.000000749 0.000000660 48 1 0.000000562 0.000000501 0.000000747 49 1 0.000001685 -0.000000605 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024295 RMS 0.000003901 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012362 RMS 0.000002152 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01567 0.00010 0.00042 0.00113 0.00155 Eigenvalues --- 0.00329 0.00385 0.00518 0.00677 0.00928 Eigenvalues --- 0.01037 0.01112 0.01219 0.01361 0.01462 Eigenvalues --- 0.01499 0.01592 0.01690 0.01707 0.01712 Eigenvalues --- 0.01732 0.01735 0.01741 0.01786 0.01867 Eigenvalues --- 0.01891 0.01961 0.02136 0.02188 0.02254 Eigenvalues --- 0.02276 0.02314 0.02318 0.02380 0.02415 Eigenvalues --- 0.02450 0.02505 0.02560 0.02571 0.02663 Eigenvalues --- 0.02723 0.02729 0.02741 0.02749 0.02760 Eigenvalues --- 0.02774 0.02784 0.02792 0.02796 0.02845 Eigenvalues --- 0.03831 0.04117 0.05361 0.05761 0.06715 Eigenvalues --- 0.07285 0.09353 0.11049 0.11073 0.11113 Eigenvalues --- 0.11143 0.11525 0.11648 0.11844 0.11914 Eigenvalues --- 0.12056 0.12100 0.12302 0.12371 0.12507 Eigenvalues --- 0.12584 0.12605 0.12725 0.13002 0.13029 Eigenvalues --- 0.13255 0.13326 0.16393 0.16557 0.16920 Eigenvalues --- 0.18116 0.19045 0.19057 0.19136 0.19302 Eigenvalues --- 0.19344 0.19402 0.19429 0.19463 0.19579 Eigenvalues --- 0.19925 0.21936 0.22489 0.23924 0.26525 Eigenvalues --- 0.26816 0.28798 0.29368 0.30273 0.30879 Eigenvalues --- 0.33171 0.33876 0.34067 0.35836 0.35984 Eigenvalues --- 0.35991 0.36001 0.36010 0.36077 0.36108 Eigenvalues --- 0.36113 0.36177 0.36185 0.36299 0.36338 Eigenvalues --- 0.36363 0.36394 0.36473 0.36521 0.36694 Eigenvalues --- 0.36699 0.39032 0.39261 0.41061 0.41732 Eigenvalues --- 0.41807 0.41876 0.41924 0.41948 0.46132 Eigenvalues --- 0.46240 0.46582 0.46680 0.46869 0.46929 Eigenvalues --- 0.47004 0.47115 0.50847 0.50871 0.51004 Eigenvalues --- 0.51253 Eigenvectors required to have negative eigenvalues: R1 R5 D32 D35 D41 1 -0.61355 0.37769 0.22208 -0.22189 0.21710 D42 D44 D43 D33 D36 1 0.20888 -0.18815 -0.17994 -0.16345 0.15882 Angle between quadratic step and forces= 69.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00232172 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38850 0.00000 0.00000 0.00032 0.00032 4.38882 R2 3.45840 -0.00001 0.00000 -0.00001 -0.00001 3.45839 R3 3.46128 -0.00000 0.00000 -0.00001 -0.00001 3.46127 R4 3.45548 -0.00001 0.00000 -0.00005 -0.00005 3.45542 R5 4.80105 0.00000 0.00000 0.00006 0.00006 4.80111 R6 2.03982 0.00000 0.00000 -0.00001 -0.00001 2.03981 R7 2.03748 0.00000 0.00000 0.00002 0.00002 2.03749 R8 2.78346 -0.00000 0.00000 -0.00001 -0.00001 2.78345 R9 4.76149 -0.00001 0.00000 -0.00067 -0.00067 4.76083 R10 4.76627 0.00001 0.00000 0.00076 0.00076 4.76703 R11 4.56348 0.00000 0.00000 -0.00190 -0.00190 4.56159 R12 4.31286 0.00000 0.00000 0.00139 0.00139 4.31424 R13 2.65411 -0.00000 0.00000 0.00001 0.00001 2.65412 R14 2.65400 0.00000 0.00000 -0.00001 -0.00001 2.65400 R15 2.63380 0.00000 0.00000 -0.00001 -0.00001 2.63380 R16 2.05310 -0.00000 0.00000 0.00000 0.00000 2.05310 R17 2.64068 0.00000 0.00000 0.00001 0.00001 2.64069 R18 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 R19 2.64107 -0.00000 0.00000 -0.00001 -0.00001 2.64105 R20 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 R21 2.63137 0.00000 0.00000 0.00001 0.00001 2.63138 R22 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 R23 2.05293 -0.00000 0.00000 -0.00000 -0.00000 2.05293 R24 2.65988 -0.00000 0.00000 -0.00004 -0.00004 2.65985 R25 2.65129 -0.00000 0.00000 0.00002 0.00001 2.65131 R26 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R27 2.05410 -0.00000 0.00000 -0.00002 -0.00002 2.05407 R28 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R29 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05275 R30 2.63652 0.00000 0.00000 0.00002 0.00002 2.63653 R31 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 R32 2.63783 -0.00000 0.00000 -0.00001 -0.00001 2.63782 R33 2.05330 -0.00000 0.00000 -0.00000 -0.00000 2.05330 R34 2.05018 0.00000 0.00000 0.00001 0.00001 2.05019 R35 2.65445 0.00000 0.00000 -0.00001 -0.00001 2.65444 R36 2.65568 -0.00000 0.00000 0.00002 0.00002 2.65570 R37 2.63547 -0.00000 0.00000 0.00000 0.00000 2.63547 R38 2.05111 -0.00000 0.00000 -0.00001 -0.00001 2.05110 R39 2.63889 0.00000 0.00000 -0.00001 -0.00001 2.63888 R40 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05324 R41 2.63761 -0.00000 0.00000 0.00001 0.00001 2.63762 R42 2.05308 -0.00000 0.00000 -0.00000 -0.00000 2.05308 R43 2.63571 0.00000 0.00000 -0.00001 -0.00001 2.63570 R44 2.05241 0.00000 0.00000 0.00000 0.00000 2.05242 R45 2.05244 0.00000 0.00000 0.00002 0.00002 2.05245 R46 2.65398 -0.00000 0.00000 -0.00001 -0.00001 2.65397 R47 2.66055 0.00000 0.00000 0.00000 0.00000 2.66055 R48 2.63616 -0.00000 0.00000 0.00000 0.00000 2.63616 R49 2.05037 0.00000 0.00000 0.00001 0.00001 2.05037 R50 2.63753 0.00000 0.00000 -0.00000 -0.00000 2.63753 R51 2.05329 -0.00000 0.00000 -0.00000 -0.00000 2.05329 R52 2.63898 0.00000 0.00000 0.00001 0.00001 2.63899 R53 2.05321 -0.00000 0.00000 -0.00000 -0.00000 2.05321 R54 2.63472 -0.00000 0.00000 -0.00002 -0.00002 2.63470 R55 2.05286 0.00000 0.00000 0.00000 0.00000 2.05286 R56 2.05124 0.00000 0.00000 0.00001 0.00001 2.05124 A1 1.90717 0.00001 0.00000 0.00097 0.00096 1.90814 A2 1.89360 -0.00000 0.00000 -0.00001 -0.00001 1.89359 A3 2.05948 -0.00001 0.00000 -0.00088 -0.00088 2.05860 A4 1.84812 -0.00000 0.00000 0.00009 0.00009 1.84822 A5 1.87743 -0.00000 0.00000 -0.00014 -0.00014 1.87729 A6 1.86683 0.00000 0.00000 0.00005 0.00005 1.86688 A7 2.80687 0.00000 0.00000 0.00028 0.00027 2.80714 A8 1.60554 0.00000 0.00000 0.00063 0.00063 1.60616 A9 1.66145 -0.00000 0.00000 -0.00038 -0.00038 1.66107 A10 1.80026 -0.00000 0.00000 -0.00016 -0.00016 1.80010 A11 1.67438 0.00000 0.00000 -0.00010 -0.00010 1.67428 A12 2.03004 -0.00000 0.00000 -0.00013 -0.00013 2.02992 A13 2.09403 -0.00000 0.00000 0.00001 0.00001 2.09405 A14 2.08527 0.00000 0.00000 0.00008 0.00008 2.08535 A15 0.74411 -0.00000 0.00000 -0.00004 -0.00004 0.74407 A16 2.32288 -0.00001 0.00000 -0.00096 -0.00097 2.32191 A17 2.58201 0.00001 0.00000 0.00093 0.00093 2.58294 A18 2.26471 0.00000 0.00000 0.00058 0.00058 2.26529 A19 2.35320 0.00000 0.00000 0.00097 0.00097 2.35416 A20 2.10773 -0.00000 0.00000 -0.00002 -0.00002 2.10771 A21 2.10132 0.00000 0.00000 0.00003 0.00003 2.10135 A22 2.07352 -0.00000 0.00000 -0.00001 -0.00001 2.07350 A23 2.10378 -0.00000 0.00000 0.00001 0.00001 2.10379 A24 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A25 2.09433 0.00000 0.00000 -0.00001 -0.00001 2.09432 A26 2.09783 0.00000 0.00000 -0.00000 -0.00000 2.09783 A27 2.08908 0.00000 0.00000 0.00001 0.00001 2.08909 A28 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A29 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A30 2.09701 -0.00000 0.00000 -0.00000 -0.00000 2.09700 A31 2.09751 0.00000 0.00000 0.00001 0.00001 2.09752 A32 2.09769 -0.00000 0.00000 0.00000 0.00000 2.09769 A33 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A34 2.08923 0.00000 0.00000 -0.00000 -0.00000 2.08923 A35 2.10490 0.00000 0.00000 0.00001 0.00001 2.10491 A36 2.08195 -0.00000 0.00000 0.00000 0.00000 2.08195 A37 2.09595 -0.00000 0.00000 -0.00001 -0.00001 2.09595 A38 2.05625 -0.00000 0.00000 -0.00000 -0.00000 2.05624 A39 2.14885 -0.00000 0.00000 0.00001 0.00001 2.14886 A40 2.07737 0.00000 0.00000 0.00002 0.00002 2.07739 A41 2.10209 -0.00000 0.00000 0.00001 0.00001 2.10210 A42 2.10100 -0.00000 0.00000 -0.00009 -0.00009 2.10091 A43 2.08004 0.00001 0.00000 0.00008 0.00008 2.08012 A44 2.09663 -0.00000 0.00000 -0.00003 -0.00003 2.09661 A45 2.08761 0.00000 0.00000 0.00002 0.00002 2.08763 A46 2.09893 0.00000 0.00000 0.00001 0.00001 2.09894 A47 2.09078 0.00000 0.00000 0.00002 0.00002 2.09080 A48 2.09559 -0.00000 0.00000 -0.00001 -0.00001 2.09558 A49 2.09682 -0.00000 0.00000 -0.00001 -0.00001 2.09681 A50 2.10033 -0.00000 0.00000 -0.00001 -0.00001 2.10032 A51 2.09691 0.00000 0.00000 0.00000 0.00000 2.09692 A52 2.08594 0.00000 0.00000 0.00001 0.00001 2.08595 A53 2.09915 -0.00000 0.00000 -0.00002 -0.00002 2.09913 A54 2.09614 0.00000 0.00000 -0.00001 -0.00001 2.09613 A55 2.08789 0.00000 0.00000 0.00002 0.00002 2.08792 A56 1.99662 0.00001 0.00000 0.00312 0.00312 1.99974 A57 2.13579 -0.00000 0.00000 -0.00001 -0.00001 2.13578 A58 2.06853 0.00000 0.00000 0.00002 0.00002 2.06855 A59 2.07882 -0.00000 0.00000 -0.00001 -0.00001 2.07880 A60 2.09903 0.00000 0.00000 0.00001 0.00001 2.09904 A61 2.09452 -0.00000 0.00000 0.00000 0.00000 2.09452 A62 2.08963 -0.00000 0.00000 -0.00001 -0.00001 2.08962 A63 2.09824 -0.00000 0.00000 0.00001 0.00001 2.09825 A64 2.08811 -0.00000 0.00000 -0.00001 -0.00001 2.08810 A65 2.09683 0.00000 0.00000 0.00001 0.00001 2.09683 A66 2.09310 -0.00000 0.00000 -0.00002 -0.00002 2.09309 A67 2.09519 0.00000 0.00000 0.00002 0.00002 2.09520 A68 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A69 2.09563 0.00000 0.00000 0.00002 0.00002 2.09564 A70 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A71 2.08802 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2.09834 A90 2.08521 0.00000 0.00000 -0.00000 -0.00000 2.08521 A91 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A92 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A93 2.08596 0.00000 0.00000 -0.00000 -0.00000 2.08595 D1 -1.67531 0.00000 0.00000 -0.00079 -0.00079 -1.67610 D2 -0.75548 -0.00000 0.00000 -0.00047 -0.00047 -0.75595 D3 -2.79140 -0.00000 0.00000 -0.00038 -0.00038 -2.79178 D4 1.36399 -0.00000 0.00000 -0.00030 -0.00030 1.36370 D5 0.33202 0.00000 0.00000 -0.00017 -0.00017 0.33185 D6 1.25184 0.00000 0.00000 0.00015 0.00015 1.25199 D7 -0.78407 0.00000 0.00000 0.00024 0.00024 -0.78383 D8 -2.91186 0.00000 0.00000 0.00032 0.00032 -2.91154 D9 2.45700 0.00000 0.00000 -0.00075 -0.00075 2.45625 D10 -2.90636 0.00000 0.00000 -0.00043 -0.00043 -2.90679 D11 1.34091 0.00000 0.00000 -0.00035 -0.00035 1.34057 D12 -0.78688 0.00000 0.00000 -0.00026 -0.00026 -0.78714 D13 0.84939 -0.00000 0.00000 -0.00236 -0.00236 0.84703 D14 -2.25099 -0.00000 0.00000 -0.00309 -0.00308 -2.25408 D15 -1.18699 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3.10477 -0.00000 0.00000 0.00003 0.00003 3.10480 D53 -0.05475 -0.00000 0.00000 0.00003 0.00003 -0.05472 D54 0.00096 0.00000 0.00000 0.00005 0.00005 0.00101 D55 3.12462 0.00000 0.00000 0.00005 0.00005 3.12467 D56 -3.11044 0.00000 0.00000 -0.00005 -0.00005 -3.11049 D57 0.06073 0.00000 0.00000 -0.00002 -0.00002 0.06070 D58 -0.00649 -0.00000 0.00000 -0.00007 -0.00007 -0.00655 D59 -3.11851 -0.00000 0.00000 -0.00004 -0.00004 -3.11855 D60 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D61 3.13102 -0.00000 0.00000 -0.00002 -0.00002 3.13101 D62 -3.12295 0.00000 0.00000 0.00000 0.00000 -3.12295 D63 0.00745 -0.00000 0.00000 -0.00001 -0.00001 0.00744 D64 0.00326 -0.00000 0.00000 -0.00004 -0.00004 0.00323 D65 3.13282 -0.00000 0.00000 -0.00002 -0.00002 3.13281 D66 -3.12710 -0.00000 0.00000 -0.00002 -0.00002 -3.12712 D67 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D68 -0.00877 0.00000 0.00000 0.00002 0.00002 -0.00875 D69 3.12683 0.00000 0.00000 0.00003 0.00003 3.12686 D70 -3.13833 0.00000 0.00000 0.00000 0.00000 -3.13833 D71 -0.00273 -0.00000 0.00000 0.00001 0.00001 -0.00272 D72 0.01046 0.00000 0.00000 0.00003 0.00003 0.01049 D73 3.12224 0.00000 0.00000 0.00001 0.00001 3.12224 D74 -3.12517 0.00000 0.00000 0.00002 0.00002 -3.12514 D75 -0.01339 0.00000 0.00000 -0.00000 -0.00000 -0.01339 D76 -3.10770 -0.00000 0.00000 -0.00069 -0.00069 -3.10838 D77 0.04495 -0.00000 0.00000 -0.00090 -0.00090 0.04405 D78 -0.00558 -0.00000 0.00000 0.00001 0.00001 -0.00557 D79 -3.13611 -0.00000 0.00000 -0.00021 -0.00021 -3.13632 D80 3.10153 0.00000 0.00000 0.00071 0.00071 3.10225 D81 -0.04124 0.00000 0.00000 0.00079 0.00079 -0.04046 D82 0.00163 0.00000 0.00000 -0.00002 -0.00002 0.00160 D83 -3.14115 0.00000 0.00000 0.00005 0.00005 -3.14110 D84 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D85 -3.13979 -0.00000 0.00000 -0.00005 -0.00005 -3.13984 D86 3.13792 0.00000 0.00000 0.00020 0.00020 3.13813 D87 -0.00912 0.00000 0.00000 0.00016 0.00016 -0.00896 D88 -0.74911 0.00000 0.00000 0.00269 0.00270 -0.74641 D89 2.40340 -0.00000 0.00000 0.00248 0.00248 2.40588 D90 -0.00491 0.00000 0.00000 0.00002 0.00002 -0.00490 D91 3.13577 0.00000 0.00000 -0.00001 -0.00001 3.13576 D92 -3.14102 0.00000 0.00000 0.00006 0.00006 -3.14096 D93 -0.00034 0.00000 0.00000 0.00003 0.00003 -0.00030 D94 0.00097 -0.00000 0.00000 -0.00003 -0.00003 0.00094 D95 -3.13794 -0.00000 0.00000 -0.00003 -0.00003 -3.13797 D96 -3.13971 0.00000 0.00000 -0.00000 -0.00000 -3.13971 D97 0.00457 0.00000 0.00000 -0.00001 -0.00001 0.00456 D98 0.00065 -0.00000 0.00000 0.00003 0.00003 0.00068 D99 -3.13976 -0.00000 0.00000 -0.00004 -0.00004 -3.13980 D100 3.13957 -0.00000 0.00000 0.00004 0.00004 3.13961 D101 -0.00084 0.00000 0.00000 -0.00004 -0.00004 -0.00088 D102 3.13448 -0.00000 0.00000 -0.00037 -0.00037 3.13411 D103 -0.00266 -0.00000 0.00000 -0.00040 -0.00040 -0.00306 D104 0.00321 -0.00000 0.00000 -0.00002 -0.00002 0.00319 D105 -3.13393 -0.00000 0.00000 -0.00005 -0.00005 -3.13398 D106 -3.13843 0.00000 0.00000 0.00033 0.00033 -3.13810 D107 -0.00270 0.00000 0.00000 0.00043 0.00043 -0.00227 D108 -0.00676 0.00000 0.00000 -0.00001 -0.00001 -0.00677 D109 3.12897 0.00000 0.00000 0.00009 0.00009 3.12907 D110 0.00040 0.00000 0.00000 0.00002 0.00002 0.00042 D111 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D112 3.13755 -0.00000 0.00000 0.00006 0.00006 3.13761 D113 -0.00304 -0.00000 0.00000 0.00004 0.00004 -0.00300 D114 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00052 D115 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D116 3.14006 0.00000 0.00000 0.00003 0.00003 3.14008 D117 0.00444 -0.00000 0.00000 0.00001 0.00001 0.00445 D118 -0.00301 -0.00000 0.00000 -0.00004 -0.00004 -0.00305 D119 -3.13159 -0.00000 0.00000 -0.00002 -0.00002 -3.13161 D120 3.13261 0.00000 0.00000 -0.00003 -0.00003 3.13258 D121 0.00403 -0.00000 0.00000 -0.00001 -0.00001 0.00402 D122 0.00670 -0.00000 0.00000 0.00004 0.00004 0.00674 D123 -3.12911 -0.00000 0.00000 -0.00007 -0.00007 -3.12918 D124 3.13536 -0.00000 0.00000 0.00003 0.00003 3.13539 D125 -0.00045 -0.00000 0.00000 -0.00008 -0.00008 -0.00052 D126 -0.60281 -0.00000 0.00000 -0.00122 -0.00122 -0.60403 D127 2.53300 0.00000 0.00000 -0.00112 -0.00112 2.53188 D128 3.09140 -0.00000 0.00000 -0.00012 -0.00012 3.09128 D129 -0.05346 0.00000 0.00000 -0.00010 -0.00010 -0.05356 D130 0.01093 -0.00000 0.00000 -0.00007 -0.00007 0.01085 D131 -3.13394 0.00000 0.00000 -0.00005 -0.00005 -3.13399 D132 -3.10137 0.00000 0.00000 0.00010 0.00010 -3.10126 D133 0.03860 0.00000 0.00000 0.00009 0.00009 0.03869 D134 -0.01888 0.00000 0.00000 0.00006 0.00006 -0.01882 D135 3.12109 -0.00000 0.00000 0.00005 0.00005 3.12114 D136 0.00061 0.00000 0.00000 0.00005 0.00005 0.00067 D137 3.13880 0.00000 0.00000 0.00002 0.00002 3.13882 D138 -3.13772 -0.00000 0.00000 0.00003 0.00003 -3.13769 D139 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D140 -0.00434 -0.00000 0.00000 -0.00002 -0.00002 -0.00436 D141 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D142 3.14068 -0.00000 0.00000 0.00001 0.00001 3.14069 D143 0.00343 0.00000 0.00000 0.00002 0.00002 0.00345 D144 -0.00366 0.00000 0.00000 0.00001 0.00001 -0.00365 D145 -3.13333 0.00000 0.00000 0.00001 0.00001 -3.13331 D146 3.13359 -0.00000 0.00000 -0.00000 -0.00000 3.13359 D147 0.00393 -0.00000 0.00000 0.00000 0.00000 0.00393 D148 0.01535 -0.00000 0.00000 -0.00003 -0.00003 0.01532 D149 -3.12463 0.00000 0.00000 -0.00002 -0.00002 -3.12465 D150 -3.13808 -0.00000 0.00000 -0.00003 -0.00003 -3.13811 D151 0.00512 0.00000 0.00000 -0.00002 -0.00002 0.00510 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.011978 0.001800 NO RMS Displacement 0.002321 0.001200 NO Predicted change in Energy=-9.736515D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3225 -DE/DX = 0.0 ! ! R2 R(1,17) 1.8301 -DE/DX = 0.0 ! ! R3 R(1,28) 1.8316 -DE/DX = 0.0 ! ! R4 R(1,39) 1.8285 -DE/DX = 0.0 ! ! R5 R(2,3) 2.5406 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0794 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0782 -DE/DX = 0.0 ! ! R8 R(2,6) 1.4729 -DE/DX = 0.0 ! ! R9 R(3,4) 2.5193 -DE/DX = 0.0 ! ! R10 R(3,5) 2.5226 -DE/DX = 0.0 ! ! R11 R(4,27) 2.4139 -DE/DX = 0.0 ! ! R12 R(5,34) 2.283 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4045 -DE/DX = 0.0 ! ! R14 R(6,11) 1.4044 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3937 -DE/DX = 0.0 ! ! R16 R(7,16) 1.0865 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3974 -DE/DX = 0.0 ! ! R18 R(8,15) 1.0868 -DE/DX = 0.0 ! ! R19 R(9,10) 1.3976 -DE/DX = 0.0 ! ! R20 R(9,14) 1.0867 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3925 -DE/DX = 0.0 ! ! R22 R(10,13) 1.0867 -DE/DX = 0.0 ! ! R23 R(11,12) 1.0864 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4075 -DE/DX = 0.0 ! ! R25 R(17,22) 1.403 -DE/DX = 0.0 ! ! R26 R(18,19) 1.3935 -DE/DX = 0.0 ! ! R27 R(18,27) 1.087 -DE/DX = 0.0 ! ! R28 R(19,20) 1.397 -DE/DX = 0.0 ! ! R29 R(19,26) 1.0863 -DE/DX = 0.0 ! ! R30 R(20,21) 1.3952 -DE/DX = 0.0 ! ! R31 R(20,25) 1.0864 -DE/DX = 0.0 ! ! R32 R(21,22) 1.3959 -DE/DX = 0.0 ! ! R33 R(21,24) 1.0866 -DE/DX = 0.0 ! ! R34 R(22,23) 1.0849 -DE/DX = 0.0 ! ! R35 R(28,29) 1.4047 -DE/DX = 0.0 ! ! R36 R(28,33) 1.4053 -DE/DX = 0.0 ! ! R37 R(29,30) 1.3946 -DE/DX = 0.0 ! ! R38 R(29,38) 1.0854 -DE/DX = 0.0 ! ! R39 R(30,31) 1.3964 -DE/DX = 0.0 ! ! R40 R(30,37) 1.0865 -DE/DX = 0.0 ! ! R41 R(31,32) 1.3958 -DE/DX = 0.0 ! ! R42 R(31,36) 1.0864 -DE/DX = 0.0 ! ! R43 R(32,33) 1.3948 -DE/DX = 0.0 ! ! R44 R(32,35) 1.0861 -DE/DX = 0.0 ! ! R45 R(33,34) 1.0861 -DE/DX = 0.0 ! ! R46 R(39,40) 1.4044 -DE/DX = 0.0 ! ! R47 R(39,44) 1.4079 -DE/DX = 0.0 ! ! R48 R(40,41) 1.395 -DE/DX = 0.0 ! ! R49 R(40,49) 1.085 -DE/DX = 0.0 ! ! R50 R(41,42) 1.3957 -DE/DX = 0.0 ! ! R51 R(41,48) 1.0866 -DE/DX = 0.0 ! ! R52 R(42,43) 1.3965 -DE/DX = 0.0 ! ! R53 R(42,47) 1.0865 -DE/DX = 0.0 ! ! R54 R(43,44) 1.3942 -DE/DX = 0.0 ! ! R55 R(43,46) 1.0863 -DE/DX = 0.0 ! ! R56 R(44,45) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,17) 109.3282 -DE/DX = 0.0 ! ! A2 A(2,1,28) 108.4945 -DE/DX = 0.0 ! ! A3 A(2,1,39) 117.9494 -DE/DX = 0.0 ! ! A4 A(17,1,28) 105.8949 -DE/DX = 0.0 ! ! A5 A(17,1,39) 107.5609 -DE/DX = 0.0 ! ! A6 A(28,1,39) 106.9642 -DE/DX = 0.0 ! ! A7 A(1,2,3) 160.8373 -DE/DX = 0.0 ! ! A8 A(1,2,4) 92.0263 -DE/DX = 0.0 ! ! A9 A(1,2,5) 95.1722 -DE/DX = 0.0 ! ! A10 A(1,2,6) 103.1382 -DE/DX = 0.0 ! ! A11 A(3,2,6) 95.9292 -DE/DX = 0.0 ! ! A12 A(4,2,5) 116.3056 -DE/DX = 0.0 ! ! A13 A(4,2,6) 119.98 -DE/DX = 0.0 ! ! A14 A(5,2,6) 119.4817 -DE/DX = 0.0 ! ! A15 A(4,3,5) 42.6322 -DE/DX = 0.0 ! ! A16 A(2,4,27) 133.0358 -DE/DX = 0.0 ! ! A17 A(3,4,27) 147.9914 -DE/DX = 0.0 ! ! A18 A(2,5,34) 129.7917 -DE/DX = 0.0 ! ! A19 A(3,5,34) 134.8835 -DE/DX = 0.0 ! ! A20 A(2,6,7) 120.7628 -DE/DX = 0.0 ! ! A21 A(2,6,11) 120.3984 -DE/DX = 0.0 ! ! A22 A(7,6,11) 118.803 -DE/DX = 0.0 ! ! A23 A(6,7,8) 120.5385 -DE/DX = 0.0 ! ! A24 A(6,7,16) 119.4577 -DE/DX = 0.0 ! ! A25 A(8,7,16) 119.9958 -DE/DX = 0.0 ! ! A26 A(7,8,9) 120.1966 -DE/DX = 0.0 ! ! A27 A(7,8,15) 119.6958 -DE/DX = 0.0 ! ! A28 A(9,8,15) 120.1044 -DE/DX = 0.0 ! ! A29 A(8,9,10) 119.6681 -DE/DX = 0.0 ! ! A30 A(8,9,14) 120.1495 -DE/DX = 0.0 ! ! A31 A(10,9,14) 120.1789 -DE/DX = 0.0 ! ! A32 A(9,10,11) 120.1889 -DE/DX = 0.0 ! ! A33 A(9,10,13) 120.1063 -DE/DX = 0.0 ! ! A34 A(11,10,13) 119.704 -DE/DX = 0.0 ! ! A35 A(6,11,10) 120.6025 -DE/DX = 0.0 ! ! A36 A(6,11,12) 119.2868 -DE/DX = 0.0 ! ! A37 A(10,11,12) 120.0889 -DE/DX = 0.0 ! ! A38 A(1,17,18) 117.8139 -DE/DX = 0.0 ! ! A39 A(1,17,22) 123.1204 -DE/DX = 0.0 ! ! A40 A(18,17,22) 119.0258 -DE/DX = 0.0 ! ! A41 A(17,18,19) 120.4416 -DE/DX = 0.0 ! ! A42 A(17,18,27) 120.3733 -DE/DX = 0.0 ! ! A43 A(19,18,27) 119.1823 -DE/DX = 0.0 ! ! A44 A(18,19,20) 120.1266 -DE/DX = 0.0 ! ! A45 A(18,19,26) 119.6124 -DE/DX = 0.0 ! ! A46 A(20,19,26) 120.2602 -DE/DX = 0.0 ! ! A47 A(19,20,21) 119.794 -DE/DX = 0.0 ! ! A48 A(19,20,25) 120.0677 -DE/DX = 0.0 ! ! A49 A(21,20,25) 120.1383 -DE/DX = 0.0 ! ! A50 A(20,21,22) 120.3393 -DE/DX = 0.0 ! ! A51 A(20,21,24) 120.1444 -DE/DX = 0.0 ! ! A52 A(22,21,24) 119.5161 -DE/DX = 0.0 ! ! A53 A(17,22,21) 120.2715 -DE/DX = 0.0 ! ! A54 A(17,22,23) 120.0995 -DE/DX = 0.0 ! ! A55 A(21,22,23) 119.6289 -DE/DX = 0.0 ! ! A56 A(4,27,18) 114.5769 -DE/DX = 0.0 ! ! A57 A(1,28,29) 122.3713 -DE/DX = 0.0 ! ! A58 A(1,28,33) 118.5193 -DE/DX = 0.0 ! ! A59 A(29,28,33) 119.1066 -DE/DX = 0.0 ! ! A60 A(28,29,30) 120.2661 -DE/DX = 0.0 ! ! A61 A(28,29,38) 120.0073 -DE/DX = 0.0 ! ! A62 A(30,29,38) 119.7261 -DE/DX = 0.0 ! ! A63 A(29,30,31) 120.2209 -DE/DX = 0.0 ! ! A64 A(29,30,37) 119.6393 -DE/DX = 0.0 ! ! A65 A(31,30,37) 120.1397 -DE/DX = 0.0 ! ! A66 A(30,31,32) 119.9251 -DE/DX = 0.0 ! ! A67 A(30,31,36) 120.0463 -DE/DX = 0.0 ! ! A68 A(32,31,36) 120.0278 -DE/DX = 0.0 ! ! A69 A(31,32,33) 120.0715 -DE/DX = 0.0 ! ! A70 A(31,32,35) 120.2901 -DE/DX = 0.0 ! ! A71 A(33,32,35) 119.6342 -DE/DX = 0.0 ! ! A72 A(28,33,32) 120.4087 -DE/DX = 0.0 ! ! A73 A(28,33,34) 120.4352 -DE/DX = 0.0 ! ! A74 A(32,33,34) 119.1554 -DE/DX = 0.0 ! ! A75 A(5,34,33) 122.7983 -DE/DX = 0.0 ! ! A76 A(1,39,40) 121.9959 -DE/DX = 0.0 ! ! A77 A(1,39,44) 118.7227 -DE/DX = 0.0 ! ! A78 A(40,39,44) 119.1909 -DE/DX = 0.0 ! ! A79 A(39,40,41) 120.2561 -DE/DX = 0.0 ! ! A80 A(39,40,49) 120.1043 -DE/DX = 0.0 ! ! A81 A(41,40,49) 119.6393 -DE/DX = 0.0 ! ! A82 A(40,41,42) 120.2637 -DE/DX = 0.0 ! ! A83 A(40,41,48) 119.5654 -DE/DX = 0.0 ! ! A84 A(42,41,48) 120.1705 -DE/DX = 0.0 ! ! A85 A(41,42,43) 119.8292 -DE/DX = 0.0 ! ! A86 A(41,42,47) 120.0879 -DE/DX = 0.0 ! ! A87 A(43,42,47) 120.0825 -DE/DX = 0.0 ! ! A88 A(42,43,44) 120.2967 -DE/DX = 0.0 ! ! A89 A(42,43,46) 120.226 -DE/DX = 0.0 ! ! A90 A(44,43,46) 119.4738 -DE/DX = 0.0 ! ! A91 A(39,44,43) 120.1554 -DE/DX = 0.0 ! ! A92 A(39,44,45) 120.3282 -DE/DX = 0.0 ! ! A93 A(43,44,45) 119.5163 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -96.0335 -DE/DX = 0.0 ! ! D2 D(17,1,2,4) -43.3129 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) -159.9573 -DE/DX = 0.0 ! ! D4 D(17,1,2,6) 78.134 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 19.0134 -DE/DX = 0.0 ! ! D6 D(28,1,2,4) 71.734 -DE/DX = 0.0 ! ! D7 D(28,1,2,5) -44.9104 -DE/DX = 0.0 ! ! D8 D(28,1,2,6) -166.8191 -DE/DX = 0.0 ! ! D9 D(39,1,2,3) 140.7327 -DE/DX = 0.0 ! ! D10 D(39,1,2,4) -166.5467 -DE/DX = 0.0 ! ! D11 D(39,1,2,5) 76.8089 -DE/DX = 0.0 ! ! D12 D(39,1,2,6) -45.0998 -DE/DX = 0.0 ! ! D13 D(2,1,17,18) 48.5314 -DE/DX = 0.0 ! ! D14 D(2,1,17,22) -129.1491 -DE/DX = 0.0 ! ! D15 D(28,1,17,18) -68.174 -DE/DX = 0.0 ! ! D16 D(28,1,17,22) 114.1455 -DE/DX = 0.0 ! ! D17 D(39,1,17,18) 177.7266 -DE/DX = 0.0 ! ! D18 D(39,1,17,22) 0.0461 -DE/DX = 0.0 ! ! D19 D(2,1,28,29) -138.2794 -DE/DX = 0.0 ! ! D20 D(2,1,28,33) 41.1124 -DE/DX = 0.0 ! ! D21 D(17,1,28,29) -21.013 -DE/DX = 0.0 ! ! D22 D(17,1,28,33) 158.3788 -DE/DX = 0.0 ! ! D23 D(39,1,28,29) 93.497 -DE/DX = 0.0 ! ! D24 D(39,1,28,33) -87.1113 -DE/DX = 0.0 ! ! D25 D(2,1,39,40) -121.7518 -DE/DX = 0.0 ! ! D26 D(2,1,39,44) 54.7596 -DE/DX = 0.0 ! ! D27 D(17,1,39,40) 114.1297 -DE/DX = 0.0 ! ! D28 D(17,1,39,44) -69.3589 -DE/DX = 0.0 ! ! D29 D(28,1,39,40) 0.7472 -DE/DX = 0.0 ! ! D30 D(28,1,39,44) 177.2586 -DE/DX = 0.0 ! ! D31 D(1,2,4,27) 11.6519 -DE/DX = 0.0 ! ! D32 D(5,2,4,27) 108.4353 -DE/DX = 0.0 ! ! D33 D(6,2,4,27) -94.7866 -DE/DX = 0.0 ! ! D34 D(1,2,5,34) 22.0664 -DE/DX = 0.0 ! ! D35 D(4,2,5,34) -72.7724 -DE/DX = 0.0 ! ! D36 D(6,2,5,34) 130.3278 -DE/DX = 0.0 ! ! D37 D(1,2,6,7) -82.1171 -DE/DX = 0.0 ! ! D38 D(1,2,6,11) 95.6824 -DE/DX = 0.0 ! ! D39 D(3,2,6,7) 95.961 -DE/DX = 0.0 ! ! D40 D(3,2,6,11) -86.2395 -DE/DX = 0.0 ! ! D41 D(4,2,6,7) 18.0528 -DE/DX = 0.0 ! ! D42 D(4,2,6,11) -164.1477 -DE/DX = 0.0 ! ! D43 D(5,2,6,7) 174.0966 -DE/DX = 0.0 ! ! D44 D(5,2,6,11) -8.1039 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) -31.5458 -DE/DX = 0.0 ! ! D46 D(5,3,4,27) -143.0388 -DE/DX = 0.0 ! ! D47 D(4,3,5,34) 104.5546 -DE/DX = 0.0 ! ! D48 D(2,4,27,18) 37.3069 -DE/DX = 0.0 ! ! D49 D(3,4,27,18) -149.9695 -DE/DX = 0.0 ! ! D50 D(2,5,34,33) 18.769 -DE/DX = 0.0 ! ! D51 D(3,5,34,33) -99.1251 -DE/DX = 0.0 ! ! D52 D(2,6,7,8) 177.8918 -DE/DX = 0.0 ! ! D53 D(2,6,7,16) -3.1353 -DE/DX = 0.0 ! ! D54 D(11,6,7,8) 0.0577 -DE/DX = 0.0 ! ! D55 D(11,6,7,16) 179.0306 -DE/DX = 0.0 ! ! D56 D(2,6,11,10) -178.2178 -DE/DX = 0.0 ! ! D57 D(2,6,11,12) 3.4781 -DE/DX = 0.0 ! ! D58 D(7,6,11,10) -0.3755 -DE/DX = 0.0 ! ! D59 D(7,6,11,12) -178.6797 -DE/DX = 0.0 ! ! D60 D(6,7,8,9) 0.0353 -DE/DX = 0.0 ! ! D61 D(6,7,8,15) 179.3936 -DE/DX = 0.0 ! ! D62 D(16,7,8,9) -178.932 -DE/DX = 0.0 ! ! D63 D(16,7,8,15) 0.4263 -DE/DX = 0.0 ! ! D64 D(7,8,9,10) 0.1849 -DE/DX = 0.0 ! ! D65 D(7,8,9,14) 179.4966 -DE/DX = 0.0 ! ! D66 D(15,8,9,10) -179.1708 -DE/DX = 0.0 ! ! D67 D(15,8,9,14) 0.141 -DE/DX = 0.0 ! ! D68 D(8,9,10,11) -0.5015 -DE/DX = 0.0 ! ! D69 D(8,9,10,13) 179.1556 -DE/DX = 0.0 ! ! D70 D(14,9,10,11) -179.813 -DE/DX = 0.0 ! ! D71 D(14,9,10,13) -0.1559 -DE/DX = 0.0 ! ! D72 D(9,10,11,6) 0.6009 -DE/DX = 0.0 ! ! D73 D(9,10,11,12) 178.8915 -DE/DX = 0.0 ! ! D74 D(13,10,11,6) -179.0576 -DE/DX = 0.0 ! ! D75 D(13,10,11,12) -0.767 -DE/DX = 0.0 ! ! D76 D(1,17,18,19) -178.0973 -DE/DX = 0.0 ! ! D77 D(1,17,18,27) 2.5238 -DE/DX = 0.0 ! ! D78 D(22,17,18,19) -0.319 -DE/DX = 0.0 ! ! D79 D(22,17,18,27) -179.6978 -DE/DX = 0.0 ! ! D80 D(1,17,22,21) 177.7456 -DE/DX = 0.0 ! ! D81 D(1,17,22,23) -2.318 -DE/DX = 0.0 ! ! D82 D(18,17,22,21) 0.0919 -DE/DX = 0.0 ! ! D83 D(18,17,22,23) -179.9717 -DE/DX = 0.0 ! ! D84 D(17,18,19,20) 0.4152 -DE/DX = 0.0 ! ! D85 D(17,18,19,26) -179.8996 -DE/DX = 0.0 ! ! D86 D(27,18,19,20) 179.8014 -DE/DX = 0.0 ! ! D87 D(27,18,19,26) -0.5134 -DE/DX = 0.0 ! ! D88 D(17,18,27,4) -42.7664 -DE/DX = 0.0 ! ! D89 D(19,18,27,4) 137.847 -DE/DX = 0.0 ! ! D90 D(18,19,20,21) -0.2805 -DE/DX = 0.0 ! ! D91 D(18,19,20,25) 179.6658 -DE/DX = 0.0 ! ! D92 D(26,19,20,21) -179.9636 -DE/DX = 0.0 ! ! D93 D(26,19,20,25) -0.0173 -DE/DX = 0.0 ! ! D94 D(19,20,21,22) 0.0538 -DE/DX = 0.0 ! ! D95 D(19,20,21,24) -179.7925 -DE/DX = 0.0 ! ! D96 D(25,20,21,22) -179.8924 -DE/DX = 0.0 ! ! D97 D(25,20,21,24) 0.2612 -DE/DX = 0.0 ! ! D98 D(20,21,22,17) 0.0392 -DE/DX = 0.0 ! ! D99 D(20,21,22,23) -179.8975 -DE/DX = 0.0 ! ! D100 D(24,21,22,17) 179.8865 -DE/DX = 0.0 ! ! D101 D(24,21,22,23) -0.0502 -DE/DX = 0.0 ! ! D102 D(1,28,29,30) 179.5713 -DE/DX = 0.0 ! ! D103 D(1,28,29,38) -0.1756 -DE/DX = 0.0 ! ! D104 D(33,28,29,30) 0.183 -DE/DX = 0.0 ! ! D105 D(33,28,29,38) -179.5639 -DE/DX = 0.0 ! ! D106 D(1,28,33,32) -179.8001 -DE/DX = 0.0 ! ! D107 D(1,28,33,34) -0.1298 -DE/DX = 0.0 ! ! D108 D(29,28,33,32) -0.3881 -DE/DX = 0.0 ! ! D109 D(29,28,33,34) 179.2823 -DE/DX = 0.0 ! ! D110 D(28,29,30,31) 0.0242 -DE/DX = 0.0 ! ! D111 D(28,29,30,37) -179.9196 -DE/DX = 0.0 ! ! D112 D(38,29,30,31) 179.7717 -DE/DX = 0.0 ! ! D113 D(38,29,30,37) -0.172 -DE/DX = 0.0 ! ! D114 D(29,30,31,32) -0.0299 -DE/DX = 0.0 ! ! D115 D(29,30,31,36) -179.6884 -DE/DX = 0.0 ! ! D116 D(37,30,31,32) 179.9135 -DE/DX = 0.0 ! ! D117 D(37,30,31,36) 0.255 -DE/DX = 0.0 ! ! D118 D(30,31,32,33) -0.1747 -DE/DX = 0.0 ! ! D119 D(30,31,32,35) -179.4283 -DE/DX = 0.0 ! ! D120 D(36,31,32,33) 179.4839 -DE/DX = 0.0 ! ! D121 D(36,31,32,35) 0.2303 -DE/DX = 0.0 ! ! D122 D(31,32,33,28) 0.3859 -DE/DX = 0.0 ! ! D123 D(31,32,33,34) -179.2886 -DE/DX = 0.0 ! ! D124 D(35,32,33,28) 179.6445 -DE/DX = 0.0 ! ! D125 D(35,32,33,34) -0.03 -DE/DX = 0.0 ! ! D126 D(28,33,34,5) -34.6085 -DE/DX = 0.0 ! ! D127 D(32,33,34,5) 145.0659 -DE/DX = 0.0 ! ! D128 D(1,39,40,41) 177.1175 -DE/DX = 0.0 ! ! D129 D(1,39,40,49) -3.0686 -DE/DX = 0.0 ! ! D130 D(44,39,40,41) 0.6219 -DE/DX = 0.0 ! ! D131 D(44,39,40,49) -179.5642 -DE/DX = 0.0 ! ! D132 D(1,39,44,43) -177.6892 -DE/DX = 0.0 ! ! D133 D(1,39,44,45) 2.217 -DE/DX = 0.0 ! ! D134 D(40,39,44,43) -1.0781 -DE/DX = 0.0 ! ! D135 D(40,39,44,45) 178.8281 -DE/DX = 0.0 ! ! D136 D(39,40,41,42) 0.0381 -DE/DX = 0.0 ! ! D137 D(39,40,41,48) 179.8411 -DE/DX = 0.0 ! ! D138 D(49,40,41,42) -179.7766 -DE/DX = 0.0 ! ! D139 D(49,40,41,48) 0.0264 -DE/DX = 0.0 ! ! D140 D(40,41,42,43) -0.25 -DE/DX = 0.0 ! ! D141 D(40,41,42,47) 179.9993 -DE/DX = 0.0 ! ! D142 D(48,41,42,43) 179.9482 -DE/DX = 0.0 ! ! D143 D(48,41,42,47) 0.1975 -DE/DX = 0.0 ! ! D144 D(41,42,43,44) -0.2091 -DE/DX = 0.0 ! ! D145 D(41,42,43,46) -179.5255 -DE/DX = 0.0 ! ! D146 D(47,42,43,44) 179.5415 -DE/DX = 0.0 ! ! D147 D(47,42,43,46) 0.2251 -DE/DX = 0.0 ! ! D148 D(42,43,44,39) 0.8778 -DE/DX = 0.0 ! ! D149 D(42,43,44,45) -179.0291 -DE/DX = 0.0 ! ! D150 D(46,43,44,39) -179.8007 -DE/DX = 0.0 ! ! D151 D(46,43,44,45) 0.2924 -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 0.502654D+01 0.127762D+02 0.426168D+02 x -0.914193D+00 -0.232365D+01 -0.775085D+01 y 0.382679D-01 0.972674D-01 0.324449D+00 z -0.494256D+01 -0.125627D+02 -0.419047D+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 0.323517D+03 0.479403D+02 0.533408D+02 aniso 0.418766D+02 0.620547D+01 0.690451D+01 xx 0.343776D+03 0.509423D+02 0.566810D+02 yx -0.758735D+01 -0.112433D+01 -0.125099D+01 yy 0.298656D+03 0.442562D+02 0.492417D+02 zx 0.117674D+01 0.174375D+00 0.194019D+00 zy 0.866049D+00 0.128335D+00 0.142792D+00 zz 0.328120D+03 0.486224D+02 0.540997D+02 ---------------------------------------------------------------------- Dipole orientation: 15 -0.00000000 0.00000000 0.00000000 6 -0.79815018 -0.03341042 -4.31517680 17 -0.07197967 -0.06903422 -9.06086017 1 0.40479274 -1.65645600 -4.59716138 1 0.04335107 1.78743825 -4.67251440 6 -3.56447180 -0.31310626 -4.44520418 6 -4.69953651 -2.70169689 -4.22033372 6 -7.32160276 -2.94660511 -4.26175987 6 -8.85101144 -0.81064840 -4.52974198 6 -7.73811798 1.57304645 -4.76361128 6 -5.11905491 1.82157533 -4.71004606 1 -4.25612604 3.67175159 -4.92621197 1 -8.91385058 3.24017309 -4.99875139 1 -10.89483862 -1.00489609 -4.57733859 1 -8.17203351 -4.80929331 -4.10447174 1 -3.51547790 -4.36974044 -4.04466423 6 -0.12501952 -3.23774371 1.20909907 6 1.23879947 -5.10634096 -0.10365591 6 1.15481518 -7.61853157 0.68162362 6 -0.30122250 -8.30481207 2.77413701 6 -1.66285781 -6.46507754 4.08278032 6 -1.57907493 -3.94422045 3.31051752 1 -2.64389406 -2.53103933 4.34605189 1 -2.79370228 -6.98579945 5.71558868 1 -0.37349811 -10.26547958 3.37855407 1 2.21981924 -9.03933549 -0.34837257 1 2.38634129 -4.60381959 -1.73151943 6 3.25043151 1.07609681 0.50712747 6 4.85875070 -0.05189517 2.29235976 6 7.32533981 0.82429330 2.59885245 6 8.21390521 2.83073664 1.13311824 6 6.62976879 3.96335514 -0.64583735 6 4.16398496 3.08873458 -0.96506124 1 2.96256678 3.97608452 -2.37279023 1 7.31482217 5.51307650 -1.80405365 1 10.13942327 3.50273531 1.36961320 1 8.55374830 -0.06396564 3.98370774 1 4.18607036 -1.61704592 3.43466923 6 -2.03043640 1.94327006 2.01030969 6 -1.05309360 3.86890835 3.55314115 6 -2.67569023 5.38465240 4.97406494 6 -5.28292288 4.99858533 4.87475447 6 -6.27021001 3.09327834 3.33876080 6 -4.66384710 1.58113649 1.89835637 1 -5.45892962 0.12683575 0.68987607 1 -8.29843526 2.79163206 3.24107768 1 -6.54172645 6.18233586 5.98372485 1 -1.89634390 6.86513108 6.16436490 1 0.97101079 4.18135386 3.65002799 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.502654D+01 0.127762D+02 0.426168D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.502654D+01 0.127762D+02 0.426168D+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 0.323517D+03 0.479403D+02 0.533408D+02 aniso 0.418766D+02 0.620547D+01 0.690451D+01 xx 0.342827D+03 0.508017D+02 0.565245D+02 yx 0.761926D+01 0.112906D+01 0.125625D+01 yy 0.298660D+03 0.442569D+02 0.492424D+02 zx -0.395648D+01 -0.586290D+00 -0.652336D+00 zy -0.299614D+00 -0.443982D-01 -0.493997D-01 zz 0.329065D+03 0.487625D+02 0.542556D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C25H22Cl1P1\BESSELMAN\26-Apr -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C25H22PCl SN2 TS\\0,1\P,0.,0.,0.\C,0.,0.,2.322292898\Cl,0.834 6166238,0.,4.7218973275\H,0.6536918164,0.8581620188,2.3597833851\H,0.4 715950015,-0.964652186,2.4199040755\C,-1.4268419021,0.1464584935,2.657 3171847\C,-2.0382342658,1.4108958776,2.6591741738\C,-3.3985527979,1.53 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Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 2 hours 21 minutes 24.0 seconds. Elapsed time: 0 days 2 hours 21 minutes 55.4 seconds. File lengths (MBytes): RWF= 1217 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 26 11:48:06 2024.