Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_n-hexane.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-11096.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 11098. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, 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, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 22-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------------------ # b3lyp/6-311++g(d,p) nosymm opt freq scrf(cpcm, solvent=n-hexane) ------------------------------------------------------------------ 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2101,71=1,72=142,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2105,71=1,72=142,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.72362 -1.74641 2.55193 F -3.56706 -1.04957 1.7842 F -7.07256 -1.18582 -1.33007 O -0.92477 0.26302 -1.34239 N -2.09903 2.0755 0.68105 N 1.55111 -1.02916 0.22718 N -1.79603 2.7976 -0.43063 N -3.41868 3.82797 0.75257 N 8.67518 0.98377 -1.59341 C -1.57924 -0.21482 -0.18341 C -0.89198 -1.57452 0.21131 C -1.40779 0.82306 0.96005 C -3.07319 -0.47094 -0.47616 C -0.79622 -2.52668 -0.99387 C 0.47143 -1.39727 0.83853 C -3.98814 -0.87706 0.49497 C -3.58328 -0.31983 -1.77016 C 2.65102 -0.98506 1.06211 C -5.32788 -1.12303 0.24508 C -4.9213 -0.55466 -2.07541 C -3.07095 2.71067 1.36779 C 2.38887 -1.3394 2.36204 C -5.77054 -0.9528 -1.05678 C 3.95311 -0.57273 0.50754 C -2.61623 3.83421 -0.34123 C 5.13487 -0.64317 1.26236 C 4.02712 -0.09332 -0.80956 C 6.34921 -0.24369 0.72701 C 5.23855 0.30804 -1.35389 C 6.41191 0.23759 -0.58978 C 7.66298 0.65017 -1.14553 H -1.53248 -2.03316 0.96813 H -0.3443 1.03775 1.07095 H -1.7945 0.4418 1.9029 H -0.1452 -2.10452 -1.75772 H -1.78243 -2.7038 -1.42697 H -0.38474 -3.4868 -0.67508 H -1.05516 1.22693 -1.39548 H -2.8989 -0.01781 -2.55133 H -5.99624 -1.43385 1.03673 H -5.30194 -0.4339 -3.08132 H -3.48127 2.33216 2.29147 H 3.06221 -1.3814 3.2029 H -2.62851 4.61496 -1.08602 H 5.11336 -1.02155 2.27717 H 3.11994 -0.04087 -1.39685 H 7.25417 -0.30468 1.31875 H 5.28346 0.67791 -2.37088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7667 estimate D2E/DX2 ! ! R2 R(1,22) 1.7247 estimate D2E/DX2 ! ! R3 R(2,16) 1.3672 estimate D2E/DX2 ! ! R4 R(3,23) 1.3506 estimate D2E/DX2 ! ! R5 R(4,10) 1.4142 estimate D2E/DX2 ! ! R6 R(4,38) 0.9741 estimate D2E/DX2 ! ! R7 R(5,7) 1.3598 estimate D2E/DX2 ! ! R8 R(5,12) 1.4575 estimate D2E/DX2 ! ! R9 R(5,21) 1.349 estimate D2E/DX2 ! ! R10 R(6,15) 1.2942 estimate D2E/DX2 ! ! R11 R(6,18) 1.3816 estimate D2E/DX2 ! ! R12 R(7,25) 1.3249 estimate D2E/DX2 ! ! R13 R(8,21) 1.322 estimate D2E/DX2 ! ! R14 R(8,25) 1.3566 estimate D2E/DX2 ! ! R15 R(9,31) 1.156 estimate D2E/DX2 ! ! R16 R(10,11) 1.5738 estimate D2E/DX2 ! ! R17 R(10,12) 1.5537 estimate D2E/DX2 ! ! R18 R(10,13) 1.5438 estimate D2E/DX2 ! ! R19 R(11,14) 1.5389 estimate D2E/DX2 ! ! R20 R(11,15) 1.5112 estimate D2E/DX2 ! ! R21 R(11,32) 1.0924 estimate D2E/DX2 ! ! R22 R(12,33) 1.0906 estimate D2E/DX2 ! ! R23 R(12,34) 1.0881 estimate D2E/DX2 ! ! R24 R(13,16) 1.3947 estimate D2E/DX2 ! ! R25 R(13,17) 1.3991 estimate D2E/DX2 ! ! R26 R(14,35) 1.0888 estimate D2E/DX2 ! ! R27 R(14,36) 1.0916 estimate D2E/DX2 ! ! R28 R(14,37) 1.0921 estimate D2E/DX2 ! ! R29 R(16,19) 1.3849 estimate D2E/DX2 ! ! R30 R(17,20) 1.3923 estimate D2E/DX2 ! ! R31 R(17,39) 1.0816 estimate D2E/DX2 ! ! R32 R(18,22) 1.3726 estimate D2E/DX2 ! ! R33 R(18,24) 1.4741 estimate D2E/DX2 ! ! R34 R(19,23) 1.3856 estimate D2E/DX2 ! ! R35 R(19,40) 1.0817 estimate D2E/DX2 ! ! R36 R(20,23) 1.3847 estimate D2E/DX2 ! ! R37 R(20,41) 1.0823 estimate D2E/DX2 ! ! R38 R(21,42) 1.0793 estimate D2E/DX2 ! ! R39 R(22,43) 1.0781 estimate D2E/DX2 ! ! R40 R(24,26) 1.404 estimate D2E/DX2 ! ! R41 R(24,27) 1.4036 estimate D2E/DX2 ! ! R42 R(25,44) 1.0791 estimate D2E/DX2 ! ! R43 R(26,28) 1.3859 estimate D2E/DX2 ! ! R44 R(26,45) 1.0833 estimate D2E/DX2 ! ! R45 R(27,29) 1.3874 estimate D2E/DX2 ! ! R46 R(27,46) 1.082 estimate D2E/DX2 ! ! R47 R(28,30) 1.4034 estimate D2E/DX2 ! ! R48 R(28,47) 1.083 estimate D2E/DX2 ! ! R49 R(29,30) 1.402 estimate D2E/DX2 ! ! R50 R(29,48) 1.0831 estimate D2E/DX2 ! ! R51 R(30,31) 1.4298 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.107 estimate D2E/DX2 ! ! A2 A(10,4,38) 108.4857 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.4735 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.0685 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.4571 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.8155 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.8489 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.9157 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.1801 estimate D2E/DX2 ! ! A10 A(4,10,12) 109.0478 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.3956 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.142 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.076 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.9268 estimate D2E/DX2 ! ! A15 A(10,11,14) 111.426 estimate D2E/DX2 ! ! A16 A(10,11,15) 113.3745 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.2863 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.9671 estimate D2E/DX2 ! ! A19 A(14,11,32) 108.619 estimate D2E/DX2 ! ! A20 A(15,11,32) 106.8987 estimate D2E/DX2 ! ! A21 A(5,12,10) 112.3837 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.2271 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.3629 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.2972 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.3727 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.1136 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.4441 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.6838 estimate D2E/DX2 ! ! A29 A(16,13,17) 115.8663 estimate D2E/DX2 ! ! A30 A(11,14,35) 110.2869 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.7872 estimate D2E/DX2 ! ! A32 A(11,14,37) 109.8025 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9516 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.6843 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.2737 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.2811 estimate D2E/DX2 ! ! A37 A(1,15,11) 120.54 estimate D2E/DX2 ! ! A38 A(6,15,11) 126.1542 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.4258 estimate D2E/DX2 ! ! A40 A(2,16,19) 116.4683 estimate D2E/DX2 ! ! A41 A(13,16,19) 124.1058 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.338 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.8694 estimate D2E/DX2 ! ! A44 A(20,17,39) 119.7903 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.3319 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.9986 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.6689 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.1803 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.1131 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.7065 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.4636 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.5285 estimate D2E/DX2 ! ! A53 A(23,20,41) 120.0079 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5204 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.9893 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.4897 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.4618 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.5294 estimate D2E/DX2 ! ! A59 A(18,22,43) 129.0086 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.4833 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.4711 estimate D2E/DX2 ! ! A62 A(19,23,20) 122.0456 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.8156 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.679 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.5053 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.6454 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.7745 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.5795 estimate D2E/DX2 ! ! A69 A(24,26,28) 121.0217 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.2945 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.6817 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.864 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.7968 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.3392 estimate D2E/DX2 ! ! A75 A(26,28,30) 120.0286 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.3232 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6477 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.1586 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.2238 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.6177 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.4211 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.1836 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.3953 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9222 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9756 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.5004 estimate D2E/DX2 ! ! D2 D(22,1,15,11) 178.8023 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.3902 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.4245 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -156.8844 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -37.6718 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 84.4356 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 179.6369 estimate D2E/DX2 ! ! D9 D(21,5,7,25) -0.0412 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -58.5785 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 60.965 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 178.6211 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 121.0216 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -119.4349 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -1.7788 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -0.175 estimate D2E/DX2 ! ! D17 D(7,5,21,42) -179.9049 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -179.8103 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 0.4597 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.4643 estimate D2E/DX2 ! ! D21 D(18,6,15,11) -178.6529 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.1563 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.5807 estimate D2E/DX2 ! ! D24 D(5,7,25,8) 0.2464 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.9734 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.303 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.9787 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.3492 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.9294 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.1858 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 74.5112 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -168.3477 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -168.6916 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -43.9946 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 73.1465 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.3446 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -165.9584 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -48.8173 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 66.2486 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -53.2541 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -173.2377 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -176.3981 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 64.0992 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -55.8844 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -55.5375 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -175.0402 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 64.9762 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -176.4106 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 4.5069 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 66.072 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -113.0105 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -55.4163 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.5012 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.458 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.2511 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -175.7992 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -62.1277 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 177.1633 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 57.6151 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.7916 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.4993 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.0489 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 110.3331 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -71.5988 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -124.1853 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 53.8827 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -6.4493 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 171.6188 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.7708 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.352 estimate D2E/DX2 ! ! D71 D(17,13,16,2) 179.8939 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.229 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.3429 estimate D2E/DX2 ! ! D74 D(10,13,17,39) -0.1046 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.1937 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.2538 estimate D2E/DX2 ! ! D77 D(2,16,19,23) -179.9958 estimate D2E/DX2 ! ! D78 D(2,16,19,40) 0.0581 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1237 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.8224 estimate D2E/DX2 ! ! D81 D(13,17,20,23) -0.0606 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9859 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.3766 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.5487 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.2278 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.5668 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.941 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.1465 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -173.073 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 6.9964 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 7.2257 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -172.7049 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9882 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.0269 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.066 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.9727 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9829 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.0562 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0907 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8703 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.617 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 0.9202 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.3144 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.1484 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.6564 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.3153 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2765 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.7518 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1479 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8802 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.3234 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.409 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.073 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8969 estimate D2E/DX2 ! ! D115 D(46,27,29,30) -179.9556 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.0744 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0619 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9787 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.6722 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.2445 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.099 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9844 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9308 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0143 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= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.723624 -1.746414 2.551930 2 9 0 -3.567057 -1.049574 1.784199 3 9 0 -7.072559 -1.185823 -1.330073 4 8 0 -0.924771 0.263022 -1.342394 5 7 0 -2.099026 2.075502 0.681051 6 7 0 1.551108 -1.029162 0.227183 7 7 0 -1.796029 2.797601 -0.430631 8 7 0 -3.418675 3.827967 0.752565 9 7 0 8.675183 0.983772 -1.593412 10 6 0 -1.579238 -0.214823 -0.183408 11 6 0 -0.891976 -1.574522 0.211312 12 6 0 -1.407785 0.823061 0.960047 13 6 0 -3.073186 -0.470942 -0.476162 14 6 0 -0.796222 -2.526676 -0.993870 15 6 0 0.471425 -1.397269 0.838533 16 6 0 -3.988141 -0.877057 0.494973 17 6 0 -3.583280 -0.319826 -1.770158 18 6 0 2.651020 -0.985063 1.062107 19 6 0 -5.327884 -1.123034 0.245080 20 6 0 -4.921302 -0.554661 -2.075407 21 6 0 -3.070945 2.710674 1.367790 22 6 0 2.388867 -1.339404 2.362040 23 6 0 -5.770541 -0.952797 -1.056776 24 6 0 3.953109 -0.572725 0.507537 25 6 0 -2.616226 3.834209 -0.341231 26 6 0 5.134872 -0.643173 1.262355 27 6 0 4.027119 -0.093324 -0.809558 28 6 0 6.349209 -0.243687 0.727014 29 6 0 5.238552 0.308037 -1.353887 30 6 0 6.411911 0.237588 -0.589777 31 6 0 7.662977 0.650171 -1.145534 32 1 0 -1.532480 -2.033160 0.968128 33 1 0 -0.344303 1.037752 1.070952 34 1 0 -1.794502 0.441796 1.902900 35 1 0 -0.145200 -2.104520 -1.757721 36 1 0 -1.782432 -2.703799 -1.426965 37 1 0 -0.384740 -3.486802 -0.675081 38 1 0 -1.055156 1.226926 -1.395481 39 1 0 -2.898898 -0.017808 -2.551330 40 1 0 -5.996240 -1.433847 1.036734 41 1 0 -5.301942 -0.433895 -3.081323 42 1 0 -3.481268 2.332159 2.291468 43 1 0 3.062213 -1.381404 3.202895 44 1 0 -2.628508 4.614961 -1.086024 45 1 0 5.113356 -1.021553 2.277166 46 1 0 3.119937 -0.040870 -1.396853 47 1 0 7.254170 -0.304676 1.318753 48 1 0 5.283461 0.677908 -2.370878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414175 0.000000 3 F 8.727238 4.691034 0.000000 4 O 4.681965 4.298857 6.316217 0.000000 5 N 5.106328 3.624659 6.278287 2.959441 0.000000 6 N 2.569753 5.349797 8.764543 3.203637 4.813358 7 N 5.991026 4.779411 6.672213 2.830988 1.359806 8 N 7.174265 4.987654 6.544184 4.828793 2.194931 9 N 9.373637 12.861384 15.898675 9.630244 11.065651 10 C 3.889861 2.918854 5.695108 1.414182 2.502610 11 C 2.849246 3.147317 6.381737 2.406584 3.873022 12 C 3.698540 2.974633 6.431946 2.418301 1.457485 13 C 5.021149 2.384943 4.151530 2.429969 2.961842 14 C 3.935916 4.192496 6.426766 2.814322 5.067810 15 C 1.766702 4.162273 7.852341 3.076097 4.323443 16 C 5.214171 1.367179 3.597188 3.749658 3.510126 17 C 6.266181 3.628533 3.621974 2.755062 3.734840 18 C 2.552270 6.260196 10.015529 4.486159 5.663497 19 C 6.506221 2.339828 2.351370 4.881458 4.565767 20 C 7.395790 4.120131 2.362582 4.144656 4.741420 21 C 5.972150 3.815624 6.202747 4.235819 1.348955 22 C 1.724746 5.990904 10.157454 5.222145 5.884598 23 C 7.471731 3.596644 1.350645 5.004126 5.066622 24 C 3.998332 7.642653 11.194555 5.283411 6.608445 25 C 7.118169 5.410441 6.785089 4.076362 2.098954 26 C 4.726442 8.727030 12.491458 6.657716 7.749735 27 C 4.994536 8.081677 11.165453 4.993207 6.667486 28 C 6.102107 10.004970 13.611138 7.579577 8.760903 29 C 6.313537 9.446134 12.401437 6.163498 7.816966 30 C 6.794350 10.337908 13.579583 7.375228 8.799374 31 C 8.220066 11.729712 14.850621 8.598724 10.033179 32 H 2.771400 2.402690 6.057407 3.313650 4.157462 33 H 3.329466 3.905355 7.481887 2.600267 2.075572 34 H 3.398597 2.319531 6.399933 3.364569 2.062679 35 H 4.410917 5.036588 7.001085 2.526951 5.218968 36 H 4.798803 4.029010 5.504460 3.089460 5.233133 37 H 3.830277 4.702689 7.102847 3.846832 5.976378 38 H 5.252320 4.647845 6.483423 0.974130 2.474213 39 H 6.492612 4.506416 4.502796 2.331860 3.933196 40 H 6.895657 2.570467 2.611849 5.853154 5.256455 41 H 8.352466 5.202133 2.601414 4.761218 5.541769 42 H 5.863763 3.420643 6.195896 4.901220 2.137734 43 H 2.454788 6.787491 11.104038 6.265767 6.704348 44 H 8.058448 6.419191 7.311514 4.680579 3.138751 45 H 4.457652 8.694445 12.709669 7.156139 8.009856 46 H 4.923828 7.473451 10.256820 4.056474 6.002857 47 H 6.800542 10.856817 14.596159 8.619690 9.672341 48 H 7.134668 9.928773 12.539059 6.306509 8.109788 6 7 8 9 10 6 N 0.000000 7 N 5.126418 0.000000 8 N 6.968965 2.257119 0.000000 9 N 7.623576 10.690571 12.643356 0.000000 10 C 3.260491 3.030316 4.539133 10.420072 0.000000 11 C 2.503264 4.510528 5.988660 10.066401 1.573822 12 C 3.566913 2.446125 3.621628 10.402510 1.553734 13 C 4.710669 3.509498 4.484390 11.890694 1.543756 14 C 3.040309 5.446538 7.092868 10.118805 2.571892 15 C 1.294205 4.934477 6.514857 8.881743 2.578325 16 C 5.547804 4.377809 4.746356 12.968570 2.588739 17 C 5.554680 3.834964 4.857511 12.328849 2.558317 18 C 1.381611 6.026032 7.752565 6.871581 4.476568 19 C 6.879656 5.319959 5.330575 14.279516 3.880824 20 C 6.886157 4.869320 5.427959 13.691731 3.855456 21 C 6.053985 2.206192 1.322029 12.236112 3.631795 22 C 2.314240 6.513615 7.938493 7.782064 4.846632 23 C 7.433769 5.500390 5.626784 14.584828 4.344468 24 C 2.461004 6.729922 8.588907 5.397652 5.586802 25 C 6.429786 1.324867 1.356596 11.712765 4.182692 26 C 3.750191 7.921017 9.665099 4.830751 6.881351 27 C 2.842755 6.512303 8.559007 4.835190 5.642523 28 C 4.887594 8.771230 10.582560 3.507305 7.980600 29 C 4.229081 7.519020 9.579907 3.510616 6.937266 30 C 5.089154 8.599376 10.551451 2.585822 8.014254 31 C 6.485326 9.726013 11.683500 1.156047 9.332333 32 H 3.326489 5.036093 6.160926 10.948048 2.152805 33 H 2.928594 2.731177 4.163944 9.404939 2.160423 34 H 4.020554 3.315899 3.927768 11.051346 2.197764 35 H 2.823774 5.340149 7.225758 9.346855 2.847083 36 H 4.080821 5.590909 7.077543 11.089977 2.789753 37 H 3.256007 6.445558 8.046663 10.144534 3.517729 38 H 3.809932 1.986668 4.118949 9.735389 1.955102 39 H 5.342801 3.693266 5.096653 11.656763 2.717972 40 H 7.601421 6.140039 5.866113 15.100106 4.741801 41 H 7.633141 5.455287 6.033975 14.127409 4.722757 42 H 6.394104 3.235195 2.146994 12.833150 4.028628 43 H 3.355946 7.366757 8.668539 7.752680 5.862681 44 H 7.144916 2.103654 2.150380 11.883451 5.024191 45 H 4.110000 8.346119 9.931657 5.629326 7.176075 46 H 2.464840 5.758231 7.895654 5.652370 4.856434 47 H 5.851608 9.725768 11.459011 3.487131 8.960673 48 H 4.857414 7.640474 9.767596 3.493105 7.258005 11 12 13 14 15 11 C 0.000000 12 C 2.564189 0.000000 13 C 2.539328 2.551607 0.000000 14 C 1.538905 3.925881 3.111049 0.000000 15 C 1.511187 2.911368 3.892399 2.498037 0.000000 16 C 3.186402 3.124889 1.394695 3.889247 4.502930 17 C 3.569818 3.673280 1.399092 3.638750 4.940322 18 C 3.691089 4.444505 5.949548 4.299662 2.229469 19 C 4.458953 4.434596 2.455418 4.903179 5.836041 20 C 4.743909 4.843232 2.445430 4.698388 6.187289 21 C 4.944517 2.548615 3.677342 6.179129 5.450110 22 C 3.929993 4.588726 6.216401 4.776666 2.449695 23 C 5.078876 5.123952 2.800896 5.217749 6.538493 24 C 4.956430 5.558072 7.095551 5.350541 3.593265 25 C 5.703746 3.495807 4.331437 6.648249 6.188198 26 C 6.188295 6.711750 8.391920 6.619366 4.742997 27 C 5.237711 5.788734 7.118151 5.405533 4.130307 28 C 7.380503 7.833467 9.501621 7.696146 5.990954 29 C 6.601307 7.056439 8.394176 6.677103 5.517271 30 C 7.567843 7.993271 9.512202 7.730565 6.324729 31 C 8.943015 9.313543 10.815274 9.037334 7.736081 32 H 1.092412 2.858953 2.626837 2.152921 2.106368 33 H 2.804087 1.090590 3.480879 4.144016 2.578519 34 H 2.782366 1.088065 2.850975 4.266107 3.106358 35 H 2.171558 4.189405 3.589439 1.088813 2.760610 36 H 2.179938 4.275152 2.748767 1.091583 3.452445 37 H 2.167901 4.721778 4.045086 1.092147 2.718491 38 H 3.233655 2.415774 2.792910 3.783896 3.769306 39 H 3.752770 3.906437 2.131204 3.625100 4.975255 40 H 5.172487 5.114043 3.429327 5.688393 6.470805 41 H 5.620523 5.751267 3.428643 5.388757 7.044510 42 H 5.127732 2.889531 3.960263 6.450674 5.625250 43 H 4.962104 5.465429 7.211624 5.814809 3.507512 44 H 6.558073 4.478289 5.141603 7.373516 7.032810 45 H 6.374758 6.903817 8.654678 6.920129 4.874254 46 H 4.586254 5.177028 6.275939 4.655956 3.721745 47 H 8.318571 8.742421 10.483494 8.665698 6.886944 48 H 7.062377 7.475888 8.645424 7.009141 6.145109 16 17 18 19 20 16 C 0.000000 17 C 2.367538 0.000000 18 C 6.664215 6.879736 0.000000 19 C 1.384869 2.783877 8.021813 0.000000 20 C 2.753467 1.392346 8.207880 2.423431 0.000000 21 C 3.804586 4.392395 6.818563 4.588199 5.093313 22 C 6.660776 7.333563 1.372628 8.004785 8.587510 23 C 2.364447 2.386143 8.684089 1.385552 1.384676 24 C 7.947089 7.877119 1.474112 9.300998 9.242678 25 C 4.977692 4.498114 7.275893 5.680766 5.251945 26 C 9.158217 9.236171 2.515255 10.523040 10.595996 27 C 8.158458 7.674127 2.488368 9.470409 9.049279 28 C 10.359334 10.241875 3.786625 11.720069 11.617861 29 C 9.484440 8.853938 3.768880 10.782125 10.221911 30 C 10.515712 10.080072 4.285778 11.847830 11.457595 31 C 11.864748 11.305280 5.715539 13.184860 12.675976 32 H 2.755126 3.826161 4.313816 3.969410 4.788860 33 H 4.156417 4.517289 3.614390 5.494283 5.777913 34 H 2.921247 4.155857 4.743999 4.204979 5.157202 35 H 4.620551 3.873717 4.125950 5.642228 5.031316 36 H 3.449056 3.007351 5.367032 4.226675 3.858986 37 H 4.600467 4.632450 4.300274 5.555967 5.580211 38 H 4.074673 2.987346 4.966727 5.144896 4.310851 39 H 3.347345 1.081584 6.692839 3.865412 2.145887 40 H 2.153133 3.865496 8.658935 1.081675 3.407915 41 H 3.835669 2.164709 8.984509 3.397137 1.082284 42 H 3.712598 4.851828 7.079565 4.419961 5.429275 43 H 7.569326 8.367842 2.215658 8.899952 9.606273 44 H 5.874557 5.072647 7.990504 6.479433 5.741148 45 H 9.275470 9.617938 2.746051 10.637630 10.947933 46 H 7.402904 6.719397 2.675419 8.673679 8.086157 47 H 11.286974 11.269069 4.660234 12.654271 12.642189 48 H 9.828205 8.942899 4.634717 11.076429 10.283176 21 22 23 24 25 21 C 0.000000 22 C 6.870314 0.000000 23 C 5.156293 8.855151 0.000000 24 C 7.801159 2.544372 9.856008 0.000000 25 C 2.095198 7.689272 5.777295 7.955981 0.000000 26 C 8.865373 3.038847 11.153576 1.404022 9.093842 27 C 7.936357 3.780955 9.838392 1.403582 7.731680 28 C 9.893338 4.422467 12.270822 2.428525 9.907038 29 C 9.067962 4.964160 11.085040 2.427551 8.669308 30 C 9.993637 5.233069 12.249377 2.811834 9.721354 31 C 11.215148 6.639105 13.529109 4.241608 10.791062 32 H 5.003056 4.219153 4.819604 5.695323 6.108596 33 H 3.212687 3.845516 6.159024 4.623724 3.869892 34 H 2.657716 4.569908 5.149122 6.000944 4.149677 35 H 6.443205 4.896869 5.784657 4.926858 6.586419 36 H 6.227956 5.798092 4.371277 6.417180 6.679789 37 H 7.056751 4.639862 5.964371 5.357925 7.660822 38 H 3.728348 5.706690 5.205840 5.651809 3.216568 39 H 4.778464 7.338139 3.369604 7.524267 4.449997 40 H 5.083700 8.489722 2.159892 10.000556 6.409032 41 H 5.887297 9.465658 2.141876 9.927495 5.739154 42 H 1.079268 6.924149 5.219430 8.178675 3.152072 43 H 7.597917 1.078052 9.815602 2.951713 8.485760 44 H 3.137397 8.515730 6.393212 8.530487 1.079093 45 H 9.040977 2.744280 11.383282 2.163147 9.496361 46 H 7.317190 4.043505 8.943593 2.145634 7.002438 47 H 10.756521 5.082350 13.255425 3.409828 10.831003 48 H 9.375813 5.903282 11.250645 3.408694 8.745671 26 27 28 29 30 26 C 0.000000 27 C 2.412939 0.000000 28 C 1.385927 2.788506 0.000000 29 C 2.785727 1.387427 2.422418 0.000000 30 C 2.415980 2.417652 1.403387 1.401998 0.000000 31 C 3.723168 3.726275 2.455892 2.457296 1.429775 32 H 6.817053 6.150794 8.085875 7.531257 8.408134 33 H 5.734414 4.891317 6.823744 6.130302 7.003193 34 H 7.042988 6.444769 8.256671 7.751671 8.579065 35 H 6.255842 4.727808 7.198191 5.913400 7.060118 36 H 7.702449 6.398957 8.764437 7.640073 8.746422 37 H 6.504306 5.567610 7.604586 6.817844 7.750666 38 H 6.991267 5.283549 7.841703 6.360570 7.575291 39 H 8.914973 7.142071 9.814583 8.231533 9.518618 40 H 11.161439 10.279763 12.406551 11.617650 12.625428 41 H 11.306565 9.607720 12.259239 10.706844 11.994709 42 H 9.173306 8.477925 10.282061 9.665451 10.514932 43 H 2.933700 4.323190 4.269512 5.324934 5.312812 44 H 9.666071 8.157313 10.367882 8.972847 10.056681 45 H 1.083271 3.401380 2.129643 3.868854 3.389844 46 H 3.390298 1.081964 3.870419 2.147583 3.400883 47 H 2.146901 3.871464 1.082972 3.403107 2.155444 48 H 3.868813 2.147304 3.403247 1.083094 2.153974 31 32 33 34 35 31 C 0.000000 32 H 9.809397 0.000000 33 H 8.317425 3.294365 0.000000 34 H 9.938827 2.658545 1.774930 0.000000 35 H 8.302453 3.059394 4.232600 4.754374 0.000000 36 H 10.027167 2.499741 4.723030 4.580711 1.774560 37 H 9.060994 2.475988 4.849934 4.905843 1.772059 38 H 8.740764 4.054953 2.573789 3.470213 3.472430 39 H 10.675938 4.279641 4.556434 4.612059 3.545001 40 H 13.988554 4.504335 6.168822 4.682188 6.518700 41 H 13.153388 5.758867 6.632143 6.157227 5.579865 42 H 11.782880 4.960344 3.606341 2.563130 6.870910 43 H 6.648546 5.150745 4.690613 5.348058 5.951311 44 H 11.028951 7.044028 4.760941 5.200436 7.195097 45 H 4.583678 6.848654 5.956654 7.071066 6.716066 46 H 4.602164 5.586353 4.387989 5.939112 3.879433 47 H 2.674241 8.961909 7.720124 9.098182 8.213088 48 H 2.676627 8.059522 6.606619 8.271547 6.130924 36 37 38 39 40 36 H 0.000000 37 H 1.769736 0.000000 38 H 3.997564 4.815357 0.000000 39 H 3.118532 4.677095 2.506937 0.000000 40 H 5.043686 6.215615 6.116346 4.947009 0.000000 41 H 4.502923 6.268103 4.861644 2.495725 4.294223 42 H 6.486421 7.228361 4.549852 5.414258 4.699175 43 H 6.830440 5.599365 6.700834 8.396746 9.313999 44 H 7.375387 8.416765 3.748330 4.866496 7.241257 45 H 8.006399 6.709864 7.522934 9.408405 11.186232 46 H 5.579007 4.967712 4.363337 6.128599 9.537684 47 H 9.744482 8.512006 8.874557 10.869435 13.301426 48 H 7.890105 7.235264 6.436683 8.213865 11.970922 41 42 43 44 45 41 H 0.000000 42 H 6.311322 0.000000 43 H 10.504678 7.578812 0.000000 44 H 6.051398 4.164833 9.313191 0.000000 45 H 11.727625 9.225787 2.278959 10.149768 0.000000 46 H 8.597671 7.925332 4.791455 7.403918 4.293469 47 H 13.305387 11.097239 4.720364 11.298367 2.452662 48 H 10.667314 10.064516 6.343631 8.930313 4.951910 46 47 48 46 H 0.000000 47 H 4.953382 0.000000 48 H 2.479154 4.296806 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2708261 0.0620965 0.0589552 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.2502420133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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 off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.88D-07 NBFU= 803 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3498. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1637 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3498. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3069 1685. Error on total polarization charges = 0.01061 SCF Done: E(RB3LYP) = -1795.81320122 A.U. after 17 cycles NFock= 17 Conv=0.25D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90317 -24.71828 -24.70989 -19.13625 -14.42539 Alpha occ. eigenvalues -- -14.36382 -14.33243 -14.32643 -14.32194 -10.29040 Alpha occ. eigenvalues -- -10.28584 -10.27739 -10.26030 -10.26023 -10.24454 Alpha occ. eigenvalues -- -10.24101 -10.23512 -10.22919 -10.22403 -10.22076 Alpha occ. eigenvalues -- -10.21713 -10.21711 -10.21309 -10.20816 -10.20810 Alpha occ. eigenvalues -- -10.20643 -10.20590 -10.20218 -10.20092 -10.19628 Alpha occ. eigenvalues -- -10.17275 -7.98942 -5.95201 -5.94842 -5.94578 Alpha occ. eigenvalues -- -1.25509 -1.24975 -1.10765 -1.05212 -0.99101 Alpha occ. eigenvalues -- -0.93104 -0.92399 -0.89812 -0.89100 -0.86992 Alpha occ. eigenvalues -- -0.83954 -0.82198 -0.81268 -0.78914 -0.78338 Alpha occ. eigenvalues -- -0.77786 -0.76204 -0.74311 -0.68901 -0.67156 Alpha occ. eigenvalues -- -0.65804 -0.65437 -0.65367 -0.64193 -0.62436 Alpha occ. eigenvalues -- -0.61844 -0.60459 -0.58691 -0.57371 -0.56392 Alpha occ. eigenvalues -- -0.55828 -0.55230 -0.54055 -0.53210 -0.51789 Alpha occ. eigenvalues -- -0.51428 -0.50451 -0.49552 -0.49117 -0.48818 Alpha occ. eigenvalues -- -0.48102 -0.47448 -0.46993 -0.46475 -0.45828 Alpha occ. eigenvalues -- -0.45573 -0.45244 -0.44905 -0.44572 -0.44104 Alpha occ. eigenvalues -- -0.42984 -0.41878 -0.41541 -0.41125 -0.40511 Alpha occ. eigenvalues -- -0.39662 -0.38945 -0.38708 -0.38353 -0.38103 Alpha occ. eigenvalues -- -0.37718 -0.37703 -0.37306 -0.36587 -0.36321 Alpha occ. eigenvalues -- -0.34660 -0.34304 -0.31984 -0.31159 -0.30858 Alpha occ. eigenvalues -- -0.30605 -0.29833 -0.29240 -0.28922 -0.28436 Alpha occ. eigenvalues -- -0.28329 -0.27084 -0.24416 Alpha virt. eigenvalues -- -0.08076 -0.05115 -0.04242 -0.03554 -0.02998 Alpha virt. eigenvalues -- -0.02777 -0.01871 -0.01459 -0.00366 -0.00152 Alpha virt. eigenvalues -- 0.00332 0.00523 0.00895 0.01258 0.01488 Alpha virt. eigenvalues -- 0.01819 0.01893 0.02116 0.02144 0.02287 Alpha virt. eigenvalues -- 0.02784 0.03055 0.03778 0.04201 0.04221 Alpha virt. eigenvalues -- 0.04620 0.04772 0.04906 0.05070 0.05844 Alpha virt. eigenvalues -- 0.06156 0.06385 0.06482 0.07113 0.07226 Alpha virt. eigenvalues -- 0.07636 0.07798 0.07904 0.08385 0.08650 Alpha virt. eigenvalues -- 0.08790 0.08949 0.09195 0.09586 0.10002 Alpha virt. eigenvalues -- 0.10127 0.10262 0.10466 0.10774 0.10953 Alpha virt. eigenvalues -- 0.11023 0.11421 0.11549 0.11698 0.11856 Alpha virt. eigenvalues -- 0.12080 0.12202 0.12280 0.12476 0.12677 Alpha virt. eigenvalues -- 0.12747 0.12948 0.13087 0.13184 0.13524 Alpha virt. eigenvalues -- 0.13690 0.13838 0.14038 0.14198 0.14324 Alpha virt. eigenvalues -- 0.14601 0.14812 0.15030 0.15317 0.15620 Alpha virt. eigenvalues -- 0.15760 0.15948 0.16040 0.16333 0.16425 Alpha virt. eigenvalues -- 0.16543 0.16933 0.17157 0.17329 0.17415 Alpha virt. eigenvalues -- 0.17571 0.17924 0.18123 0.18264 0.18746 Alpha virt. eigenvalues -- 0.18989 0.19177 0.19283 0.19469 0.19563 Alpha virt. eigenvalues -- 0.20156 0.20228 0.20576 0.20750 0.21101 Alpha virt. eigenvalues -- 0.21345 0.21417 0.22001 0.22282 0.22373 Alpha virt. eigenvalues -- 0.22600 0.22644 0.22959 0.23142 0.23620 Alpha virt. eigenvalues -- 0.23780 0.23906 0.24102 0.24292 0.24481 Alpha virt. eigenvalues -- 0.24660 0.25226 0.25390 0.25587 0.25638 Alpha virt. eigenvalues -- 0.25883 0.25983 0.26204 0.26508 0.26567 Alpha virt. eigenvalues -- 0.26878 0.27109 0.27482 0.27561 0.27840 Alpha virt. eigenvalues -- 0.27900 0.28019 0.28308 0.28573 0.28986 Alpha virt. eigenvalues -- 0.29041 0.29380 0.29445 0.29663 0.30286 Alpha virt. eigenvalues -- 0.30404 0.30664 0.30824 0.30991 0.31018 Alpha virt. eigenvalues -- 0.31587 0.31864 0.32297 0.32435 0.32873 Alpha virt. eigenvalues -- 0.32952 0.33274 0.33461 0.34048 0.34260 Alpha virt. eigenvalues -- 0.34493 0.34654 0.34977 0.35542 0.35648 Alpha virt. eigenvalues -- 0.36045 0.36315 0.36477 0.36719 0.37421 Alpha virt. eigenvalues -- 0.37848 0.37903 0.38356 0.38761 0.39060 Alpha virt. eigenvalues -- 0.39705 0.39961 0.40253 0.40717 0.40914 Alpha virt. eigenvalues -- 0.41318 0.41434 0.41623 0.42297 0.42925 Alpha virt. eigenvalues -- 0.43243 0.43701 0.43827 0.44033 0.44752 Alpha virt. eigenvalues -- 0.44799 0.45478 0.46413 0.46516 0.46961 Alpha virt. eigenvalues -- 0.47338 0.47755 0.47965 0.49068 0.49664 Alpha virt. eigenvalues -- 0.50281 0.50708 0.51144 0.52593 0.53652 Alpha virt. eigenvalues -- 0.54072 0.54118 0.54993 0.55535 0.55636 Alpha virt. eigenvalues -- 0.56354 0.56851 0.57271 0.57807 0.58110 Alpha virt. eigenvalues -- 0.58470 0.58814 0.59242 0.59602 0.59836 Alpha virt. eigenvalues -- 0.60063 0.60519 0.61554 0.61846 0.62338 Alpha virt. eigenvalues -- 0.62754 0.63089 0.63287 0.63666 0.64013 Alpha virt. eigenvalues -- 0.64112 0.64545 0.65106 0.65354 0.65540 Alpha virt. eigenvalues -- 0.66422 0.66917 0.67628 0.68025 0.68577 Alpha virt. eigenvalues -- 0.68889 0.68977 0.69687 0.70044 0.70161 Alpha virt. eigenvalues -- 0.70493 0.71205 0.71818 0.72044 0.72249 Alpha virt. eigenvalues -- 0.72637 0.73031 0.73744 0.74015 0.74668 Alpha virt. eigenvalues -- 0.75362 0.75647 0.76202 0.76421 0.76608 Alpha virt. eigenvalues -- 0.76921 0.77224 0.77859 0.78220 0.78573 Alpha virt. eigenvalues -- 0.79229 0.79878 0.80206 0.80450 0.81166 Alpha virt. eigenvalues -- 0.81886 0.82208 0.82712 0.83146 0.84188 Alpha virt. eigenvalues -- 0.84412 0.85870 0.86138 0.86952 0.87583 Alpha virt. eigenvalues -- 0.87625 0.88258 0.88882 0.89066 0.89450 Alpha virt. eigenvalues -- 0.89788 0.89993 0.90216 0.90581 0.91092 Alpha virt. eigenvalues -- 0.91774 0.91955 0.92473 0.93009 0.93615 Alpha virt. eigenvalues -- 0.93959 0.94441 0.94675 0.95226 0.95520 Alpha virt. eigenvalues -- 0.96261 0.96753 0.97296 0.97542 0.98085 Alpha virt. eigenvalues -- 0.98747 0.99003 0.99182 1.00355 1.00942 Alpha virt. eigenvalues -- 1.01229 1.01291 1.02354 1.02901 1.03269 Alpha virt. eigenvalues -- 1.03696 1.04541 1.05120 1.05689 1.05842 Alpha virt. eigenvalues -- 1.05970 1.06393 1.07083 1.07881 1.08540 Alpha virt. eigenvalues -- 1.09081 1.10166 1.10472 1.11440 1.12497 Alpha virt. eigenvalues -- 1.13178 1.13753 1.14345 1.15620 1.16072 Alpha virt. eigenvalues -- 1.17360 1.17678 1.18189 1.19019 1.20582 Alpha virt. eigenvalues -- 1.21241 1.23313 1.23750 1.25125 1.27083 Alpha virt. eigenvalues -- 1.27765 1.27986 1.29187 1.29410 1.30231 Alpha virt. eigenvalues -- 1.30596 1.31662 1.32402 1.33332 1.34482 Alpha virt. eigenvalues -- 1.35097 1.36393 1.37331 1.37677 1.38885 Alpha virt. eigenvalues -- 1.39587 1.41339 1.42849 1.43858 1.44039 Alpha virt. eigenvalues -- 1.44805 1.45372 1.46543 1.47336 1.48317 Alpha virt. eigenvalues -- 1.48985 1.49447 1.49981 1.50253 1.50581 Alpha virt. eigenvalues -- 1.51266 1.51741 1.51973 1.52281 1.52778 Alpha virt. eigenvalues -- 1.53655 1.54715 1.54792 1.55169 1.55663 Alpha virt. eigenvalues -- 1.56354 1.57269 1.57861 1.58914 1.59257 Alpha virt. eigenvalues -- 1.59771 1.60290 1.60828 1.61309 1.61508 Alpha virt. eigenvalues -- 1.62381 1.63192 1.64429 1.65004 1.66389 Alpha virt. eigenvalues -- 1.66882 1.67576 1.67870 1.68019 1.68524 Alpha virt. eigenvalues -- 1.69238 1.69544 1.70667 1.71641 1.72094 Alpha virt. eigenvalues -- 1.72992 1.73589 1.73926 1.74312 1.74930 Alpha virt. eigenvalues -- 1.75289 1.75751 1.76003 1.77297 1.78037 Alpha virt. eigenvalues -- 1.78501 1.79080 1.79801 1.81008 1.81803 Alpha virt. eigenvalues -- 1.82644 1.83307 1.84336 1.85741 1.87465 Alpha virt. eigenvalues -- 1.87837 1.88792 1.88848 1.90040 1.90316 Alpha virt. eigenvalues -- 1.91216 1.91840 1.92655 1.93142 1.93784 Alpha virt. eigenvalues -- 1.94863 1.95091 1.95483 1.95791 1.96651 Alpha virt. eigenvalues -- 1.97001 1.97819 1.98477 1.98901 1.99099 Alpha virt. eigenvalues -- 1.99731 2.00761 2.01200 2.02679 2.04656 Alpha virt. eigenvalues -- 2.05067 2.05960 2.06683 2.07446 2.08454 Alpha virt. eigenvalues -- 2.08695 2.08916 2.09841 2.10345 2.11406 Alpha virt. eigenvalues -- 2.11799 2.12300 2.13516 2.13881 2.15129 Alpha virt. eigenvalues -- 2.16099 2.16876 2.19106 2.20533 2.20825 Alpha virt. eigenvalues -- 2.22223 2.23680 2.24626 2.26859 2.27685 Alpha virt. eigenvalues -- 2.28412 2.30742 2.31303 2.31879 2.33499 Alpha virt. eigenvalues -- 2.33978 2.34879 2.35374 2.36090 2.37934 Alpha virt. eigenvalues -- 2.39475 2.40918 2.43121 2.43230 2.44230 Alpha virt. eigenvalues -- 2.44643 2.45567 2.45981 2.46682 2.46929 Alpha virt. eigenvalues -- 2.49037 2.51461 2.52517 2.54594 2.55484 Alpha virt. eigenvalues -- 2.57808 2.59012 2.59792 2.60404 2.60779 Alpha virt. eigenvalues -- 2.61919 2.62473 2.62837 2.63487 2.63908 Alpha virt. eigenvalues -- 2.65332 2.65984 2.66764 2.68423 2.69136 Alpha virt. eigenvalues -- 2.69715 2.70684 2.70780 2.71121 2.71914 Alpha virt. eigenvalues -- 2.72274 2.73355 2.73941 2.74845 2.75480 Alpha virt. eigenvalues -- 2.76074 2.76459 2.77514 2.78677 2.78947 Alpha virt. eigenvalues -- 2.79566 2.80340 2.80723 2.81716 2.81973 Alpha virt. eigenvalues -- 2.82359 2.83976 2.84711 2.85202 2.85866 Alpha virt. eigenvalues -- 2.86183 2.87018 2.88502 2.89407 2.90333 Alpha virt. eigenvalues -- 2.91025 2.91371 2.92357 2.93458 2.95026 Alpha virt. eigenvalues -- 2.95352 2.95851 2.97772 2.98070 2.98515 Alpha virt. eigenvalues -- 2.98617 3.01161 3.02668 3.03486 3.05427 Alpha virt. eigenvalues -- 3.06252 3.07702 3.08093 3.09181 3.10021 Alpha virt. eigenvalues -- 3.11332 3.12814 3.13945 3.14139 3.14661 Alpha virt. eigenvalues -- 3.16771 3.18540 3.20008 3.20232 3.20398 Alpha virt. eigenvalues -- 3.22320 3.25216 3.25782 3.27324 3.29441 Alpha virt. eigenvalues -- 3.33050 3.35295 3.37090 3.38854 3.42619 Alpha virt. eigenvalues -- 3.43223 3.47063 3.49764 3.51752 3.53315 Alpha virt. eigenvalues -- 3.54640 3.55953 3.57339 3.57618 3.61193 Alpha virt. eigenvalues -- 3.63107 3.67101 3.68576 3.70788 3.73972 Alpha virt. eigenvalues -- 3.77079 3.77582 3.78392 3.81341 3.81844 Alpha virt. eigenvalues -- 3.82828 3.84098 3.84497 3.88792 3.90614 Alpha virt. eigenvalues -- 3.91746 3.92512 3.93778 3.94551 3.96988 Alpha virt. eigenvalues -- 3.98088 3.98905 4.00272 4.01256 4.03227 Alpha virt. eigenvalues -- 4.05460 4.06342 4.07423 4.09925 4.11168 Alpha virt. eigenvalues -- 4.12319 4.15329 4.16199 4.18870 4.20337 Alpha virt. eigenvalues -- 4.23928 4.27596 4.33075 4.46582 4.47820 Alpha virt. eigenvalues -- 4.58749 4.61652 4.66348 4.80348 4.81149 Alpha virt. eigenvalues -- 4.82524 4.85814 4.87103 5.07677 5.09313 Alpha virt. eigenvalues -- 5.24009 5.42423 5.50044 5.72073 6.31969 Alpha virt. eigenvalues -- 6.38704 6.42942 6.51327 6.70768 6.79536 Alpha virt. eigenvalues -- 8.05985 17.30927 17.51031 17.54108 23.55215 Alpha virt. eigenvalues -- 23.58615 23.75431 23.76990 23.85371 23.86636 Alpha virt. eigenvalues -- 23.88504 23.89599 23.92359 23.92985 23.93912 Alpha virt. eigenvalues -- 23.94053 23.97045 24.00494 24.01038 24.05550 Alpha virt. eigenvalues -- 24.08055 24.08157 24.09427 24.16128 24.16460 Alpha virt. eigenvalues -- 24.45691 35.47907 35.52551 35.66030 35.67895 Alpha virt. eigenvalues -- 35.88967 50.00650 66.78588 66.82252 189.24923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.009839 -0.006610 0.000017 0.005037 -0.062444 0.488807 2 F -0.006610 8.995054 -0.000783 0.000235 0.012472 -0.000286 3 F 0.000017 -0.000783 9.151263 0.000002 -0.000013 0.000000 4 O 0.005037 0.000235 0.000002 7.841325 0.028858 0.012518 5 N -0.062444 0.012472 -0.000013 0.028858 7.990657 -0.018250 6 N 0.488807 -0.000286 0.000000 0.012518 -0.018250 7.047386 7 N -0.014000 -0.003963 -0.000063 0.073801 0.196884 -0.002628 8 N -0.000038 0.000068 0.000031 -0.000586 0.058357 -0.000485 9 N 0.000033 -0.000000 0.000000 -0.000000 -0.000000 0.000002 10 C -0.607342 -0.072216 0.002687 0.616393 -0.749728 -0.229205 11 C 0.280063 -0.053388 0.001444 -0.059399 -0.163207 -0.314343 12 C 0.505309 -0.105908 0.001004 -0.193603 -1.203633 0.103474 13 C -0.163882 -0.365543 0.002769 -0.449160 0.005416 -0.067779 14 C 0.039236 0.006678 -0.000257 -0.042400 -0.066464 0.194034 15 C -3.908361 0.000527 -0.000019 -0.157716 0.052353 -0.686816 16 C -0.110041 0.707799 -0.025687 -0.044631 0.633039 -0.041625 17 C 0.061589 0.062585 -0.056869 0.102205 0.423575 0.004214 18 C 3.865500 0.005657 0.000001 -0.019658 0.001398 0.738542 19 C -0.079148 -0.080152 -0.224350 0.069616 0.040990 -0.004586 20 C 0.024928 0.001984 -0.216659 0.147733 -0.068270 0.004838 21 C 0.003691 -0.004078 -0.000640 -0.013891 -0.108697 0.007613 22 C -4.452683 -0.001739 -0.000001 -0.006723 -0.001213 -0.576546 23 C -0.009527 0.058046 0.575773 0.005083 0.108681 -0.001695 24 C 0.285399 0.000419 0.000000 -0.004545 -0.006141 -0.439557 25 C -0.001435 -0.000329 0.000106 0.003876 -0.217162 0.002189 26 C -0.630292 0.000094 -0.000000 -0.001099 -0.001895 -0.292703 27 C 0.939538 -0.000194 0.000000 0.003625 0.007216 0.604040 28 C -0.227096 0.000004 -0.000000 -0.000408 -0.000452 -0.068056 29 C 0.235359 -0.000019 -0.000000 0.006243 0.004967 0.181909 30 C -0.009904 0.000001 0.000000 0.000766 0.000498 0.010335 31 C -0.015276 0.000000 -0.000000 0.000070 0.000038 -0.002422 32 H -0.105254 0.003507 0.000029 0.020103 -0.006902 -0.008280 33 H -0.045834 0.002384 0.000001 0.010737 0.142132 -0.019246 34 H -0.104287 -0.031151 -0.000232 0.003549 -0.039764 -0.017466 35 H 0.015582 0.000436 0.000014 -0.007496 -0.002683 -0.014892 36 H -0.012626 0.001489 -0.000573 0.005431 0.008830 0.034228 37 H 0.019768 -0.000914 -0.000002 -0.001437 -0.001513 -0.007458 38 H -0.002899 -0.000547 -0.000095 0.183701 -0.031383 -0.013105 39 H -0.000297 0.000945 0.001126 0.017229 0.002592 0.002774 40 H 0.001223 -0.014664 -0.018293 -0.000129 -0.001200 -0.000157 41 H -0.000165 0.000574 -0.023795 0.000163 -0.002710 -0.000073 42 H 0.004967 0.000562 -0.000099 0.000017 -0.137142 0.000243 43 H -0.147545 -0.000060 -0.000000 -0.000315 -0.000830 -0.009757 44 H -0.000023 0.000027 0.000002 -0.000964 -0.003549 0.000109 45 H 0.050334 0.000001 -0.000000 0.000020 -0.000119 0.002071 46 H 0.013478 -0.000031 0.000000 0.002038 -0.001610 0.035581 47 H -0.003086 -0.000000 0.000000 -0.000003 0.000004 -0.000128 48 H -0.000654 0.000000 -0.000000 -0.000142 -0.000064 -0.001504 7 8 9 10 11 12 1 S -0.014000 -0.000038 0.000033 -0.607342 0.280063 0.505309 2 F -0.003963 0.000068 -0.000000 -0.072216 -0.053388 -0.105908 3 F -0.000063 0.000031 0.000000 0.002687 0.001444 0.001004 4 O 0.073801 -0.000586 -0.000000 0.616393 -0.059399 -0.193603 5 N 0.196884 0.058357 -0.000000 -0.749728 -0.163207 -1.203633 6 N -0.002628 -0.000485 0.000002 -0.229205 -0.314343 0.103474 7 N 6.996071 -0.031620 -0.000000 -0.078335 -0.098568 -0.483580 8 N -0.031620 6.612287 -0.000000 0.003979 -0.001819 -0.002165 9 N -0.000000 -0.000000 6.957906 -0.000004 0.000038 0.000001 10 C -0.078335 0.003979 -0.000004 32.087987 -6.320401 -7.353450 11 C -0.098568 -0.001819 0.000038 -6.320401 14.340515 1.640131 12 C -0.483580 -0.002165 0.000001 -7.353450 1.640131 18.675540 13 C 0.180087 0.001673 -0.000000 5.919812 -5.331853 -3.343513 14 C -0.048327 0.001457 0.000002 1.309015 -0.995352 -0.444885 15 C -0.128289 0.006503 -0.000211 -7.441287 2.127266 2.085636 16 C 0.016966 0.005320 0.000000 -9.710392 0.582714 0.596676 17 C 0.286009 0.020519 -0.000000 1.705747 -1.283755 -3.403332 18 C 0.039764 -0.003090 -0.006132 -3.205107 1.213241 0.593977 19 C -0.011690 -0.016118 -0.000000 -0.812324 0.718175 0.154315 20 C 0.030596 0.013807 -0.000000 1.463170 0.400173 0.224650 21 C -0.109861 0.295054 0.000000 -0.322494 0.147512 -0.261050 22 C 0.011823 0.000436 0.000119 1.127609 -1.057929 -0.311076 23 C 0.043875 0.001580 0.000000 -1.573233 -0.327525 -0.562466 24 C 0.007970 -0.000297 0.050968 -0.205190 0.234701 0.006374 25 C 0.320637 0.312249 -0.000000 0.108318 -0.004986 -0.176719 26 C 0.005464 -0.000094 0.018214 0.010453 -0.041659 -0.019649 27 C -0.008878 0.000032 0.014219 -0.133831 0.020006 0.101109 28 C 0.000489 -0.000007 -0.009507 0.039710 -0.006656 -0.008666 29 C -0.003365 0.000051 0.033650 0.064804 -0.026738 -0.008576 30 C -0.000134 -0.000001 1.039068 -0.004613 -0.021194 0.007533 31 C 0.000023 0.000000 -0.902285 0.003814 -0.009199 -0.001149 32 H 0.013117 -0.000079 0.000001 -0.867517 0.729339 0.218722 33 H -0.008685 0.013876 0.000001 0.012450 -0.058940 0.068751 34 H 0.022134 0.003134 -0.000000 0.051562 -0.009439 0.228076 35 H 0.003582 -0.000014 0.000003 -0.011996 0.029396 0.009282 36 H 0.002297 -0.000087 0.000000 0.160965 -0.310918 -0.117628 37 H -0.002615 0.000019 -0.000001 -0.186995 0.035690 0.022376 38 H 0.013277 0.005881 0.000000 0.174850 -0.101001 -0.158044 39 H -0.017994 -0.000897 -0.000000 -0.059687 0.061427 0.004511 40 H -0.001934 0.000317 -0.000000 0.021722 0.000922 0.007468 41 H -0.000751 0.000257 -0.000000 0.048803 0.009074 0.026385 42 H 0.003852 -0.064437 0.000000 -0.022742 0.007216 0.055815 43 H -0.000015 0.000013 0.000003 0.013673 -0.019246 -0.003929 44 H -0.071351 -0.073399 -0.000000 0.020465 0.002353 -0.011605 45 H 0.000070 -0.000004 -0.000506 0.001889 0.000511 -0.000846 46 H -0.002357 -0.000058 -0.001018 0.016316 -0.009630 0.004813 47 H -0.000004 0.000000 0.001338 0.000116 0.000066 0.000004 48 H 0.000054 0.000000 0.002334 0.000592 0.000868 -0.000711 13 14 15 16 17 18 1 S -0.163882 0.039236 -3.908361 -0.110041 0.061589 3.865500 2 F -0.365543 0.006678 0.000527 0.707799 0.062585 0.005657 3 F 0.002769 -0.000257 -0.000019 -0.025687 -0.056869 0.000001 4 O -0.449160 -0.042400 -0.157716 -0.044631 0.102205 -0.019658 5 N 0.005416 -0.066464 0.052353 0.633039 0.423575 0.001398 6 N -0.067779 0.194034 -0.686816 -0.041625 0.004214 0.738542 7 N 0.180087 -0.048327 -0.128289 0.016966 0.286009 0.039764 8 N 0.001673 0.001457 0.006503 0.005320 0.020519 -0.003090 9 N -0.000000 0.000002 -0.000211 0.000000 -0.000000 -0.006132 10 C 5.919812 1.309015 -7.441287 -9.710392 1.705747 -3.205107 11 C -5.331853 -0.995352 2.127266 0.582714 -1.283755 1.213241 12 C -3.343513 -0.444885 2.085636 0.596676 -3.403332 0.593977 13 C 22.642261 0.616647 -2.717488 -3.411551 0.269418 -0.982646 14 C 0.616647 7.519013 -0.961723 -0.628209 0.197095 -0.448789 15 C -2.717488 -0.961723 22.241183 2.143222 -1.576506 -6.919376 16 C -3.411551 -0.628209 2.143222 34.223342 -4.823364 0.379056 17 C 0.269418 0.197095 -1.576506 -4.823364 13.605242 -0.053862 18 C -0.982646 -0.448789 -6.919376 0.379056 -0.053862 17.504222 19 C -3.979722 -0.223095 0.405493 -12.276178 1.915759 0.069860 20 C -3.135394 0.100400 0.010306 -4.689322 -0.450650 0.001116 21 C -0.174981 -0.011027 0.055661 0.078604 -0.150881 0.054622 22 C 0.376110 -0.099787 2.884164 0.001866 -0.038808 -7.532291 23 C -0.338801 -0.053204 0.019631 3.882950 -1.297412 0.002716 24 C -0.066323 -0.083857 -0.691400 -0.002446 0.000322 1.534931 25 C 0.076876 -0.001352 -0.017457 -0.035828 -0.002842 0.006532 26 C -0.019252 -0.065218 -1.080339 0.006716 0.001543 -0.495318 27 C -0.007609 0.046104 -0.659411 -0.008085 0.012463 0.653050 28 C -0.000839 -0.009146 0.071242 -0.000469 0.000335 -0.137094 29 C 0.009271 0.023172 -0.053296 -0.001003 0.008431 -0.433234 30 C 0.000791 -0.005892 -0.015201 -0.000605 0.000550 -0.443058 31 C 0.000305 -0.000538 0.060009 -0.000100 0.000220 0.312470 32 H -0.643337 -0.285676 0.291473 0.004676 -0.063385 0.303083 33 H -0.029056 -0.035438 -0.004757 0.043946 0.082442 -0.042121 34 H 0.117634 0.006638 0.170642 0.021395 -0.063633 -0.120430 35 H -0.059331 0.384255 -0.008264 0.011199 0.007562 0.029358 36 H 0.222586 0.512452 -0.181440 0.038487 0.071982 0.003497 37 H -0.037597 0.414255 0.124762 -0.001000 -0.025524 -0.011125 38 H 0.137815 0.024528 0.037826 0.013847 0.028697 -0.055137 39 H -0.097916 0.002935 0.025922 0.060978 0.344652 0.006080 40 H 0.053195 0.005731 -0.008506 -0.289331 0.047456 -0.000773 41 H -0.004548 -0.000308 0.005493 -0.024272 -0.018033 -0.000277 42 H -0.027346 -0.000652 -0.000060 0.019794 -0.007584 0.004408 43 H 0.005911 0.003280 0.173328 0.000285 -0.001658 -0.182112 44 H 0.001718 0.000480 -0.000096 -0.002531 -0.005832 0.000346 45 H -0.000228 -0.000253 -0.056355 0.000075 0.000112 0.016559 46 H -0.004510 0.000348 -0.001246 -0.006712 0.005541 -0.054204 47 H 0.000022 -0.000007 0.003991 -0.000002 -0.000004 -0.008251 48 H 0.000129 0.000786 -0.003371 0.000089 -0.000248 0.002659 19 20 21 22 23 24 1 S -0.079148 0.024928 0.003691 -4.452683 -0.009527 0.285399 2 F -0.080152 0.001984 -0.004078 -0.001739 0.058046 0.000419 3 F -0.224350 -0.216659 -0.000640 -0.000001 0.575773 0.000000 4 O 0.069616 0.147733 -0.013891 -0.006723 0.005083 -0.004545 5 N 0.040990 -0.068270 -0.108697 -0.001213 0.108681 -0.006141 6 N -0.004586 0.004838 0.007613 -0.576546 -0.001695 -0.439557 7 N -0.011690 0.030596 -0.109861 0.011823 0.043875 0.007970 8 N -0.016118 0.013807 0.295054 0.000436 0.001580 -0.000297 9 N -0.000000 -0.000000 0.000000 0.000119 0.000000 0.050968 10 C -0.812324 1.463170 -0.322494 1.127609 -1.573233 -0.205190 11 C 0.718175 0.400173 0.147512 -1.057929 -0.327525 0.234701 12 C 0.154315 0.224650 -0.261050 -0.311076 -0.562466 0.006374 13 C -3.979722 -3.135394 -0.174981 0.376110 -0.338801 -0.066323 14 C -0.223095 0.100400 -0.011027 -0.099787 -0.053204 -0.083857 15 C 0.405493 0.010306 0.055661 2.884164 0.019631 -0.691400 16 C -12.276178 -4.689322 0.078604 0.001866 3.882950 -0.002446 17 C 1.915759 -0.450650 -0.150881 -0.038808 -1.297412 0.000322 18 C 0.069860 0.001116 0.054622 -7.532291 0.002716 1.534931 19 C 21.556608 0.344993 0.148674 -0.033628 -3.114209 0.003151 20 C 0.344993 12.922314 -0.045344 -0.010863 -1.271100 -0.001229 21 C 0.148674 -0.045344 6.004874 -0.021102 0.029359 0.000986 22 C -0.033628 -0.010863 -0.021102 17.532880 0.003566 -1.231712 23 C -3.114209 -1.271100 0.029359 0.003566 11.061248 -0.000342 24 C 0.003151 -0.001229 0.000986 -1.231712 -0.000342 10.859512 25 C 0.004775 -0.033267 -0.054499 0.002001 0.014303 0.001716 26 C 0.000501 -0.000384 0.000791 2.044914 0.000099 0.536651 27 C 0.000771 0.004547 0.003856 -2.467706 -0.000457 0.648853 28 C -0.000038 -0.000034 -0.000132 -0.188422 0.000009 -1.937215 29 C 0.000486 0.000634 0.000046 -0.307647 -0.000090 -2.947008 30 C -0.000025 0.000091 0.000019 -0.049503 -0.000006 0.644878 31 C 0.000001 0.000012 -0.000021 -0.025201 -0.000001 -2.212252 32 H 0.421546 0.047600 0.000237 -0.018139 -0.011567 0.031221 33 H -0.016755 0.010398 -0.029899 0.016957 0.013385 0.013730 34 H -0.038508 -0.006153 0.007423 0.060949 0.000762 0.000490 35 H -0.007629 0.005345 -0.000008 -0.001400 0.002199 0.013301 36 H -0.054741 -0.060274 -0.002177 -0.001103 0.046798 -0.002184 37 H 0.018857 0.001710 0.000696 -0.015445 -0.006635 -0.005426 38 H -0.025843 0.020381 -0.002691 0.010829 0.014972 -0.008444 39 H 0.105968 -0.171681 0.009416 -0.001030 0.018420 -0.000749 40 H 0.773837 -0.043654 -0.001604 -0.000328 -0.284085 -0.000023 41 H -0.075187 0.570928 -0.000285 0.000067 -0.223262 -0.000007 42 H 0.009293 -0.001040 0.455079 -0.001529 0.005689 -0.000157 43 H -0.000603 -0.000160 -0.000677 0.563185 0.000069 -0.039297 44 H 0.000065 -0.002803 0.031188 -0.000046 -0.000379 0.000149 45 H 0.000022 -0.000007 0.000042 -0.079631 -0.000002 -0.026763 46 H 0.000303 0.001232 0.000303 0.022338 -0.000217 -0.230618 47 H 0.000000 -0.000000 -0.000002 0.021303 -0.000000 0.040700 48 H -0.000002 -0.000051 -0.000015 -0.000746 0.000002 0.093674 25 26 27 28 29 30 1 S -0.001435 -0.630292 0.939538 -0.227096 0.235359 -0.009904 2 F -0.000329 0.000094 -0.000194 0.000004 -0.000019 0.000001 3 F 0.000106 -0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O 0.003876 -0.001099 0.003625 -0.000408 0.006243 0.000766 5 N -0.217162 -0.001895 0.007216 -0.000452 0.004967 0.000498 6 N 0.002189 -0.292703 0.604040 -0.068056 0.181909 0.010335 7 N 0.320637 0.005464 -0.008878 0.000489 -0.003365 -0.000134 8 N 0.312249 -0.000094 0.000032 -0.000007 0.000051 -0.000001 9 N -0.000000 0.018214 0.014219 -0.009507 0.033650 1.039068 10 C 0.108318 0.010453 -0.133831 0.039710 0.064804 -0.004613 11 C -0.004986 -0.041659 0.020006 -0.006656 -0.026738 -0.021194 12 C -0.176719 -0.019649 0.101109 -0.008666 -0.008576 0.007533 13 C 0.076876 -0.019252 -0.007609 -0.000839 0.009271 0.000791 14 C -0.001352 -0.065218 0.046104 -0.009146 0.023172 -0.005892 15 C -0.017457 -1.080339 -0.659411 0.071242 -0.053296 -0.015201 16 C -0.035828 0.006716 -0.008085 -0.000469 -0.001003 -0.000605 17 C -0.002842 0.001543 0.012463 0.000335 0.008431 0.000550 18 C 0.006532 -0.495318 0.653050 -0.137094 -0.433234 -0.443058 19 C 0.004775 0.000501 0.000771 -0.000038 0.000486 -0.000025 20 C -0.033267 -0.000384 0.004547 -0.000034 0.000634 0.000091 21 C -0.054499 0.000791 0.003856 -0.000132 0.000046 0.000019 22 C 0.002001 2.044914 -2.467706 -0.188422 -0.307647 -0.049503 23 C 0.014303 0.000099 -0.000457 0.000009 -0.000090 -0.000006 24 C 0.001716 0.536651 0.648853 -1.937215 -2.947008 0.644878 25 C 5.350567 0.000497 -0.001632 0.000071 -0.000627 -0.000070 26 C 0.000497 8.775738 -1.739482 0.815039 -0.829423 -0.080966 27 C -0.001632 -1.739482 9.574376 -0.450245 -0.316521 -0.413252 28 C 0.000071 0.815039 -0.450245 10.560673 -2.389895 -0.304437 29 C -0.000627 -0.829423 -0.316521 -2.389895 12.502728 0.904015 30 C -0.000070 -0.080966 -0.413252 -0.304437 0.904015 14.813041 31 C 0.000004 -0.808910 -0.533702 0.615024 -0.336790 -12.027756 32 H -0.001013 0.029012 -0.038229 0.001997 -0.010745 -0.002079 33 H -0.008299 -0.001453 -0.020680 0.000964 -0.010353 0.000468 34 H -0.014339 -0.003082 -0.002204 0.000103 -0.000859 0.000495 35 H 0.000028 0.005723 -0.008168 0.001437 -0.016421 -0.000070 36 H 0.001040 -0.000471 0.002363 -0.000192 0.001231 -0.000154 37 H -0.000152 -0.002784 0.013376 -0.000814 0.005452 0.001214 38 H -0.011499 -0.002029 0.001097 -0.000176 0.000580 0.001241 39 H 0.001928 0.000077 0.000904 -0.000033 0.000873 -0.000013 40 H -0.000071 -0.000022 0.000049 -0.000001 0.000009 0.000000 41 H -0.002197 -0.000008 0.000018 -0.000001 0.000002 0.000002 42 H 0.029084 0.000112 -0.000092 -0.000008 -0.000040 -0.000025 43 H -0.000007 -0.006290 -0.061334 -0.017683 -0.011381 -0.004995 44 H 0.443256 0.000011 -0.000075 0.000007 -0.000102 -0.000006 45 H 0.000010 0.392838 0.003434 0.091122 -0.038706 -0.029910 46 H 0.000081 -0.030527 0.420562 -0.054348 0.246107 -0.063467 47 H 0.000001 -0.024081 0.018153 0.248774 0.073040 0.032845 48 H 0.000012 0.026984 0.010237 0.074957 0.193832 0.007982 31 32 33 34 35 36 1 S -0.015276 -0.105254 -0.045834 -0.104287 0.015582 -0.012626 2 F 0.000000 0.003507 0.002384 -0.031151 0.000436 0.001489 3 F -0.000000 0.000029 0.000001 -0.000232 0.000014 -0.000573 4 O 0.000070 0.020103 0.010737 0.003549 -0.007496 0.005431 5 N 0.000038 -0.006902 0.142132 -0.039764 -0.002683 0.008830 6 N -0.002422 -0.008280 -0.019246 -0.017466 -0.014892 0.034228 7 N 0.000023 0.013117 -0.008685 0.022134 0.003582 0.002297 8 N 0.000000 -0.000079 0.013876 0.003134 -0.000014 -0.000087 9 N -0.902285 0.000001 0.000001 -0.000000 0.000003 0.000000 10 C 0.003814 -0.867517 0.012450 0.051562 -0.011996 0.160965 11 C -0.009199 0.729339 -0.058940 -0.009439 0.029396 -0.310918 12 C -0.001149 0.218722 0.068751 0.228076 0.009282 -0.117628 13 C 0.000305 -0.643337 -0.029056 0.117634 -0.059331 0.222586 14 C -0.000538 -0.285676 -0.035438 0.006638 0.384255 0.512452 15 C 0.060009 0.291473 -0.004757 0.170642 -0.008264 -0.181440 16 C -0.000100 0.004676 0.043946 0.021395 0.011199 0.038487 17 C 0.000220 -0.063385 0.082442 -0.063633 0.007562 0.071982 18 C 0.312470 0.303083 -0.042121 -0.120430 0.029358 0.003497 19 C 0.000001 0.421546 -0.016755 -0.038508 -0.007629 -0.054741 20 C 0.000012 0.047600 0.010398 -0.006153 0.005345 -0.060274 21 C -0.000021 0.000237 -0.029899 0.007423 -0.000008 -0.002177 22 C -0.025201 -0.018139 0.016957 0.060949 -0.001400 -0.001103 23 C -0.000001 -0.011567 0.013385 0.000762 0.002199 0.046798 24 C -2.212252 0.031221 0.013730 0.000490 0.013301 -0.002184 25 C 0.000004 -0.001013 -0.008299 -0.014339 0.000028 0.001040 26 C -0.808910 0.029012 -0.001453 -0.003082 0.005723 -0.000471 27 C -0.533702 -0.038229 -0.020680 -0.002204 -0.008168 0.002363 28 C 0.615024 0.001997 0.000964 0.000103 0.001437 -0.000192 29 C -0.336790 -0.010745 -0.010353 -0.000859 -0.016421 0.001231 30 C -12.027756 -0.002079 0.000468 0.000495 -0.000070 -0.000154 31 C 23.831800 -0.000324 -0.000311 0.000112 -0.000686 -0.000047 32 H -0.000324 0.775454 -0.010706 -0.012384 0.009422 -0.033642 33 H -0.000311 -0.010706 0.659341 -0.060992 -0.000429 0.004388 34 H 0.000112 -0.012384 -0.060992 0.603314 -0.000336 -0.000692 35 H -0.000686 0.009422 -0.000429 -0.000336 0.477322 -0.032485 36 H -0.000047 -0.033642 0.004388 -0.000692 -0.032485 0.603807 37 H 0.000302 -0.011392 -0.001886 0.000566 -0.026872 -0.045716 38 H 0.000139 -0.010229 -0.000701 0.005916 0.003743 -0.002994 39 H 0.000000 -0.000644 0.003116 -0.003578 -0.004955 0.001379 40 H 0.000000 -0.002919 0.000050 -0.000672 -0.000076 -0.000940 41 H 0.000000 0.002054 -0.000381 0.001047 0.000557 -0.003678 42 H -0.000003 0.002172 -0.001646 -0.021803 0.000052 -0.000420 43 H 0.000573 0.000010 -0.004000 0.003841 -0.000284 0.000181 44 H 0.000001 -0.000166 -0.000581 0.000406 -0.000017 0.000046 45 H 0.040319 0.000296 -0.000638 -0.000470 0.000194 -0.000058 46 H 0.065311 -0.001431 -0.008571 0.000034 -0.006222 -0.000705 47 H -0.115208 0.000014 0.000011 0.000013 -0.000044 0.000003 48 H -0.125459 0.000085 0.000148 -0.000018 0.000588 0.000060 37 38 39 40 41 42 1 S 0.019768 -0.002899 -0.000297 0.001223 -0.000165 0.004967 2 F -0.000914 -0.000547 0.000945 -0.014664 0.000574 0.000562 3 F -0.000002 -0.000095 0.001126 -0.018293 -0.023795 -0.000099 4 O -0.001437 0.183701 0.017229 -0.000129 0.000163 0.000017 5 N -0.001513 -0.031383 0.002592 -0.001200 -0.002710 -0.137142 6 N -0.007458 -0.013105 0.002774 -0.000157 -0.000073 0.000243 7 N -0.002615 0.013277 -0.017994 -0.001934 -0.000751 0.003852 8 N 0.000019 0.005881 -0.000897 0.000317 0.000257 -0.064437 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.186995 0.174850 -0.059687 0.021722 0.048803 -0.022742 11 C 0.035690 -0.101001 0.061427 0.000922 0.009074 0.007216 12 C 0.022376 -0.158044 0.004511 0.007468 0.026385 0.055815 13 C -0.037597 0.137815 -0.097916 0.053195 -0.004548 -0.027346 14 C 0.414255 0.024528 0.002935 0.005731 -0.000308 -0.000652 15 C 0.124762 0.037826 0.025922 -0.008506 0.005493 -0.000060 16 C -0.001000 0.013847 0.060978 -0.289331 -0.024272 0.019794 17 C -0.025524 0.028697 0.344652 0.047456 -0.018033 -0.007584 18 C -0.011125 -0.055137 0.006080 -0.000773 -0.000277 0.004408 19 C 0.018857 -0.025843 0.105968 0.773837 -0.075187 0.009293 20 C 0.001710 0.020381 -0.171681 -0.043654 0.570928 -0.001040 21 C 0.000696 -0.002691 0.009416 -0.001604 -0.000285 0.455079 22 C -0.015445 0.010829 -0.001030 -0.000328 0.000067 -0.001529 23 C -0.006635 0.014972 0.018420 -0.284085 -0.223262 0.005689 24 C -0.005426 -0.008444 -0.000749 -0.000023 -0.000007 -0.000157 25 C -0.000152 -0.011499 0.001928 -0.000071 -0.002197 0.029084 26 C -0.002784 -0.002029 0.000077 -0.000022 -0.000008 0.000112 27 C 0.013376 0.001097 0.000904 0.000049 0.000018 -0.000092 28 C -0.000814 -0.000176 -0.000033 -0.000001 -0.000001 -0.000008 29 C 0.005452 0.000580 0.000873 0.000009 0.000002 -0.000040 30 C 0.001214 0.001241 -0.000013 0.000000 0.000002 -0.000025 31 C 0.000302 0.000139 0.000000 0.000000 0.000000 -0.000003 32 H -0.011392 -0.010229 -0.000644 -0.002919 0.002054 0.002172 33 H -0.001886 -0.000701 0.003116 0.000050 -0.000381 -0.001646 34 H 0.000566 0.005916 -0.003578 -0.000672 0.001047 -0.021803 35 H -0.026872 0.003743 -0.004955 -0.000076 0.000557 0.000052 36 H -0.045716 -0.002994 0.001379 -0.000940 -0.003678 -0.000420 37 H 0.565081 -0.001352 0.001808 0.000247 0.000199 -0.000032 38 H -0.001352 0.439279 -0.010077 -0.000017 0.000672 0.000396 39 H 0.001808 -0.010077 0.494676 0.002342 -0.019809 0.000874 40 H 0.000247 -0.000017 0.002342 0.502584 -0.002131 -0.000330 41 H 0.000199 0.000672 -0.019809 -0.002131 0.501957 -0.000317 42 H -0.000032 0.000396 0.000874 -0.000330 -0.000317 0.505576 43 H -0.001170 0.000107 -0.000025 -0.000011 0.000001 -0.000032 44 H 0.000015 -0.001336 0.000094 0.000002 -0.000094 0.000502 45 H 0.000331 0.000030 0.000011 0.000001 -0.000000 0.000008 46 H 0.002174 -0.005041 0.000687 0.000002 -0.000028 0.000039 47 H -0.000030 -0.000019 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000121 0.000164 -0.000014 -0.000000 -0.000000 0.000000 43 44 45 46 47 48 1 S -0.147545 -0.000023 0.050334 0.013478 -0.003086 -0.000654 2 F -0.000060 0.000027 0.000001 -0.000031 -0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000315 -0.000964 0.000020 0.002038 -0.000003 -0.000142 5 N -0.000830 -0.003549 -0.000119 -0.001610 0.000004 -0.000064 6 N -0.009757 0.000109 0.002071 0.035581 -0.000128 -0.001504 7 N -0.000015 -0.071351 0.000070 -0.002357 -0.000004 0.000054 8 N 0.000013 -0.073399 -0.000004 -0.000058 0.000000 0.000000 9 N 0.000003 -0.000000 -0.000506 -0.001018 0.001338 0.002334 10 C 0.013673 0.020465 0.001889 0.016316 0.000116 0.000592 11 C -0.019246 0.002353 0.000511 -0.009630 0.000066 0.000868 12 C -0.003929 -0.011605 -0.000846 0.004813 0.000004 -0.000711 13 C 0.005911 0.001718 -0.000228 -0.004510 0.000022 0.000129 14 C 0.003280 0.000480 -0.000253 0.000348 -0.000007 0.000786 15 C 0.173328 -0.000096 -0.056355 -0.001246 0.003991 -0.003371 16 C 0.000285 -0.002531 0.000075 -0.006712 -0.000002 0.000089 17 C -0.001658 -0.005832 0.000112 0.005541 -0.000004 -0.000248 18 C -0.182112 0.000346 0.016559 -0.054204 -0.008251 0.002659 19 C -0.000603 0.000065 0.000022 0.000303 0.000000 -0.000002 20 C -0.000160 -0.002803 -0.000007 0.001232 -0.000000 -0.000051 21 C -0.000677 0.031188 0.000042 0.000303 -0.000002 -0.000015 22 C 0.563185 -0.000046 -0.079631 0.022338 0.021303 -0.000746 23 C 0.000069 -0.000379 -0.000002 -0.000217 -0.000000 0.000002 24 C -0.039297 0.000149 -0.026763 -0.230618 0.040700 0.093674 25 C -0.000007 0.443256 0.000010 0.000081 0.000001 0.000012 26 C -0.006290 0.000011 0.392838 -0.030527 -0.024081 0.026984 27 C -0.061334 -0.000075 0.003434 0.420562 0.018153 0.010237 28 C -0.017683 0.000007 0.091122 -0.054348 0.248774 0.074957 29 C -0.011381 -0.000102 -0.038706 0.246107 0.073040 0.193832 30 C -0.004995 -0.000006 -0.029910 -0.063467 0.032845 0.007982 31 C 0.000573 0.000001 0.040319 0.065311 -0.115208 -0.125459 32 H 0.000010 -0.000166 0.000296 -0.001431 0.000014 0.000085 33 H -0.004000 -0.000581 -0.000638 -0.008571 0.000011 0.000148 34 H 0.003841 0.000406 -0.000470 0.000034 0.000013 -0.000018 35 H -0.000284 -0.000017 0.000194 -0.006222 -0.000044 0.000588 36 H 0.000181 0.000046 -0.000058 -0.000705 0.000003 0.000060 37 H -0.001170 0.000015 0.000331 0.002174 -0.000030 -0.000121 38 H 0.000107 -0.001336 0.000030 -0.005041 -0.000019 0.000164 39 H -0.000025 0.000094 0.000011 0.000687 -0.000000 -0.000014 40 H -0.000011 0.000002 0.000001 0.000002 -0.000000 -0.000000 41 H 0.000001 -0.000094 -0.000000 -0.000028 0.000000 -0.000000 42 H -0.000032 0.000502 0.000008 0.000039 -0.000000 0.000000 43 H 0.445459 -0.000002 -0.021367 0.001844 0.004664 -0.000311 44 H -0.000002 0.483847 0.000000 0.000008 0.000000 0.000002 45 H -0.021367 0.000000 0.604874 -0.008023 -0.035920 0.004176 46 H 0.001844 0.000008 -0.008023 0.542924 0.004407 -0.034889 47 H 0.004664 0.000000 -0.035920 0.004407 0.518171 -0.004923 48 H -0.000311 0.000002 0.004176 -0.034889 -0.004923 0.519136 Mulliken charges: 1 1 S -0.128946 2 F -0.118976 3 F -0.167838 4 O -0.156068 5 N 0.178085 6 N 0.364138 7 N -0.139835 8 N -0.161604 9 N -0.198237 10 C 0.981189 11 C 0.044308 12 C -1.165747 13 C 0.819758 14 C -0.896682 15 C 0.282360 16 C -1.339655 17 C 0.057918 18 C -0.188558 19 C 0.310471 20 C -0.145547 21 C -0.019689 22 C -0.147140 23 C -0.833000 24 C 1.133085 25 C -0.094374 26 C -0.494041 27 C -0.232212 28 C -0.709882 29 C -0.754056 30 C 2.011502 31 C -1.812908 32 H 0.240866 33 H 0.322681 34 H 0.242258 35 H 0.200201 36 H 0.142400 37 H 0.167110 38 H 0.324690 39 H 0.215653 40 H 0.254718 41 H 0.234063 42 H 0.181786 43 H 0.318671 44 H 0.189859 45 H 0.090458 46 H 0.138994 47 H 0.224072 48 H 0.233695 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.128946 2 F -0.118976 3 F -0.167838 4 O 0.168622 5 N 0.178085 6 N 0.364138 7 N -0.139835 8 N -0.161604 9 N -0.198237 10 C 0.981189 11 C 0.285174 12 C -0.600807 13 C 0.819758 14 C -0.386970 15 C 0.282360 16 C -1.339655 17 C 0.273571 18 C -0.188558 19 C 0.565189 20 C 0.088516 21 C 0.162097 22 C 0.171532 23 C -0.833000 24 C 1.133085 25 C 0.095485 26 C -0.403583 27 C -0.093218 28 C -0.485809 29 C -0.520360 30 C 2.011502 31 C -1.812908 Electronic spatial extent (au): = 17588.6118 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6115 Y= -3.1482 Z= 4.3025 Tot= 7.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -259.0349 YY= -195.7983 ZZ= -173.2573 XY= -5.8598 XZ= 24.5083 YZ= -5.9325 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.6714 YY= 13.5652 ZZ= 36.1062 XY= -5.8598 XZ= 24.5083 YZ= -5.9325 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -564.9541 YYY= 7.2110 ZZZ= -46.2669 XYY= 16.2634 XXY= -132.7864 XXZ= 209.0151 XZZ= -24.4698 YZZ= 15.2602 YYZ= -40.5506 XYZ= 24.4619 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26697.3976 YYYY= -3222.1220 ZZZZ= -2002.2746 XXXY= -827.1714 XXXZ= 1497.5389 YYYX= 343.4726 YYYZ= 14.1445 ZZZX= 26.9420 ZZZY= 143.5565 XXYY= -4082.4634 XXZZ= -3516.5329 YYZZ= -862.9357 XXYZ= 60.5866 YYXZ= 61.2115 ZZXY= -47.3328 N-N= 3.077250242013D+03 E-N=-1.036254411860D+04 KE= 1.789728840344D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000514256 0.000265611 -0.000622449 2 9 -0.000123428 -0.000144634 -0.000341327 3 9 -0.001626172 -0.000270705 -0.000371796 4 8 0.000659696 0.000684714 -0.000833479 5 7 -0.000979150 0.000625207 0.000605266 6 7 0.000317380 0.000167755 -0.000738112 7 7 -0.000475816 0.000747704 0.000227101 8 7 -0.000070864 0.000536399 -0.000503134 9 7 0.000578141 0.000194451 -0.000253101 10 6 -0.000648812 -0.000474974 0.001063032 11 6 -0.000199046 -0.000036533 0.000226894 12 6 0.000079552 -0.000531967 0.000330062 13 6 0.000070938 0.000021131 -0.000221860 14 6 -0.000117323 -0.000052423 0.000170198 15 6 -0.000807631 -0.000374596 0.000965091 16 6 0.000040771 -0.000053690 0.000368368 17 6 0.000281059 0.000008707 0.000153942 18 6 0.000138142 -0.000032718 0.000360455 19 6 -0.000331906 -0.000072802 0.000005652 20 6 -0.000557281 -0.000018385 -0.000337124 21 6 0.000807017 -0.002220698 0.001145193 22 6 0.000015169 -0.000082456 0.000030902 23 6 0.002372816 0.000381697 0.000595419 24 6 -0.000251590 -0.000023296 0.000081815 25 6 0.000697007 0.000667890 -0.001551712 26 6 0.000246264 -0.000181133 0.000545092 27 6 0.000149889 0.000055537 -0.000095623 28 6 0.000584535 -0.000044359 0.000374227 29 6 -0.000064402 0.000312761 -0.000972442 30 6 -0.000164741 -0.000056583 0.000089379 31 6 -0.001046131 -0.000319495 0.000399919 32 1 0.000193688 0.000044618 -0.000237064 33 1 -0.000184972 0.000171857 0.000214828 34 1 0.000143086 0.000165308 -0.000168275 35 1 -0.000030513 -0.000243420 -0.000176409 36 1 0.000062063 -0.000002268 0.000008709 37 1 -0.000053910 0.000071132 0.000014548 38 1 -0.000362488 -0.000047059 -0.000186635 39 1 -0.000341461 0.000035103 -0.000149612 40 1 0.000032179 -0.000008953 0.000100613 41 1 0.000169265 0.000036271 -0.000106836 42 1 0.000152772 -0.000024440 -0.000053462 43 1 0.000006629 -0.000047151 0.000092220 44 1 0.000019721 0.000020652 -0.000103771 45 1 0.000081596 0.000108705 -0.000130259 46 1 0.000394017 0.000164226 -0.000201728 47 1 -0.000175236 -0.000088644 0.000179682 48 1 -0.000194778 -0.000034057 0.000007606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002372816 RMS 0.000496664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001729988 RMS 0.000312840 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00251 0.00618 Eigenvalues --- 0.00931 0.01108 0.01168 0.01329 0.01504 Eigenvalues --- 0.01566 0.01603 0.01695 0.01695 0.01752 Eigenvalues --- 0.01927 0.02043 0.02053 0.02113 0.02119 Eigenvalues --- 0.02136 0.02141 0.02152 0.02155 0.02156 Eigenvalues --- 0.02187 0.02195 0.02200 0.02219 0.02227 Eigenvalues --- 0.02238 0.02279 0.02284 0.02287 0.02337 Eigenvalues --- 0.02445 0.02491 0.02522 0.03629 0.04221 Eigenvalues --- 0.04770 0.04934 0.05378 0.05521 0.05632 Eigenvalues --- 0.05787 0.06199 0.06951 0.09438 0.12798 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16500 Eigenvalues --- 0.16993 0.17001 0.18452 0.22000 0.22030 Eigenvalues --- 0.22377 0.22963 0.23136 0.23506 0.23674 Eigenvalues --- 0.23977 0.24000 0.24617 0.24991 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25721 0.27336 0.28189 Eigenvalues --- 0.28529 0.28616 0.31231 0.32415 0.34535 Eigenvalues --- 0.34566 0.34630 0.34745 0.34950 0.35037 Eigenvalues --- 0.35253 0.35602 0.35623 0.35638 0.35720 Eigenvalues --- 0.35758 0.35793 0.35804 0.36083 0.36104 Eigenvalues --- 0.36231 0.37281 0.41022 0.41414 0.42107 Eigenvalues --- 0.42679 0.43069 0.43349 0.45048 0.45128 Eigenvalues --- 0.46382 0.46413 0.46915 0.46949 0.47349 Eigenvalues --- 0.47612 0.47910 0.48199 0.48567 0.50573 Eigenvalues --- 0.51523 0.52542 0.53947 0.54884 0.57610 Eigenvalues --- 0.60759 0.65860 1.30416 RFO step: Lambda=-2.18392992D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05776111 RMS(Int)= 0.00103342 Iteration 2 RMS(Cart)= 0.00185381 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33858 -0.00044 0.00000 -0.00147 -0.00147 3.33712 R2 3.25930 -0.00042 0.00000 -0.00147 -0.00147 3.25783 R3 2.58359 -0.00034 0.00000 -0.00066 -0.00066 2.58293 R4 2.55235 0.00169 0.00000 0.00308 0.00308 2.55543 R5 2.67242 0.00119 0.00000 0.00274 0.00274 2.67516 R6 1.84084 0.00001 0.00000 0.00002 0.00002 1.84086 R7 2.56966 0.00088 0.00000 0.00149 0.00149 2.57115 R8 2.75425 0.00028 0.00000 0.00074 0.00074 2.75499 R9 2.54916 -0.00125 0.00000 -0.00232 -0.00232 2.54683 R10 2.44569 0.00108 0.00000 0.00167 0.00167 2.44737 R11 2.61087 0.00074 0.00000 0.00160 0.00160 2.61247 R12 2.50364 -0.00053 0.00000 -0.00089 -0.00089 2.50275 R13 2.49827 0.00173 0.00000 0.00292 0.00292 2.50119 R14 2.56360 0.00071 0.00000 0.00146 0.00146 2.56506 R15 2.18461 0.00066 0.00000 0.00051 0.00051 2.18512 R16 2.97409 0.00032 0.00000 0.00123 0.00123 2.97532 R17 2.93613 0.00023 0.00000 0.00086 0.00086 2.93699 R18 2.91728 0.00008 0.00000 0.00030 0.00030 2.91758 R19 2.90811 0.00012 0.00000 0.00042 0.00042 2.90853 R20 2.85573 0.00033 0.00000 0.00107 0.00107 2.85680 R21 2.06436 -0.00030 0.00000 -0.00086 -0.00086 2.06350 R22 2.06092 -0.00012 0.00000 -0.00036 -0.00036 2.06056 R23 2.05614 -0.00025 0.00000 -0.00073 -0.00073 2.05542 R24 2.63559 0.00017 0.00000 0.00039 0.00039 2.63598 R25 2.64390 0.00022 0.00000 0.00051 0.00051 2.64441 R26 2.05756 0.00001 0.00000 0.00003 0.00003 2.05759 R27 2.06279 -0.00006 0.00000 -0.00017 -0.00017 2.06262 R28 2.06386 -0.00008 0.00000 -0.00023 -0.00023 2.06363 R29 2.61702 -0.00006 0.00000 -0.00012 -0.00012 2.61690 R30 2.63115 0.00002 0.00000 0.00005 0.00005 2.63120 R31 2.04390 -0.00010 0.00000 -0.00027 -0.00027 2.04362 R32 2.59389 -0.00013 0.00000 -0.00033 -0.00033 2.59356 R33 2.78567 0.00013 0.00000 0.00038 0.00038 2.78605 R34 2.61831 -0.00009 0.00000 -0.00021 -0.00021 2.61810 R35 2.04407 0.00006 0.00000 0.00016 0.00016 2.04423 R36 2.61666 -0.00009 0.00000 -0.00020 -0.00020 2.61646 R37 2.04522 0.00004 0.00000 0.00012 0.00012 2.04534 R38 2.03952 -0.00010 0.00000 -0.00026 -0.00026 2.03926 R39 2.03722 0.00008 0.00000 0.00021 0.00021 2.03744 R40 2.65322 0.00047 0.00000 0.00105 0.00105 2.65426 R41 2.65239 0.00063 0.00000 0.00141 0.00141 2.65379 R42 2.03919 0.00009 0.00000 0.00024 0.00024 2.03943 R43 2.61902 -0.00016 0.00000 -0.00033 -0.00033 2.61869 R44 2.04709 -0.00016 0.00000 -0.00045 -0.00045 2.04663 R45 2.62186 -0.00021 0.00000 -0.00043 -0.00043 2.62143 R46 2.04462 -0.00021 0.00000 -0.00060 -0.00060 2.04402 R47 2.65202 0.00042 0.00000 0.00093 0.00093 2.65295 R48 2.04652 -0.00004 0.00000 -0.00012 -0.00012 2.04640 R49 2.64939 0.00029 0.00000 0.00064 0.00064 2.65004 R50 2.04675 -0.00003 0.00000 -0.00008 -0.00008 2.04667 R51 2.70188 -0.00050 0.00000 -0.00123 -0.00123 2.70066 A1 1.55521 0.00050 0.00000 0.00155 0.00155 1.55676 A2 1.89343 -0.00007 0.00000 -0.00042 -0.00042 1.89301 A3 2.10266 -0.00007 0.00000 -0.00011 -0.00011 2.10254 A4 1.90360 0.00027 0.00000 0.00075 0.00075 1.90436 A5 2.27691 -0.00020 0.00000 -0.00062 -0.00062 2.27628 A6 1.96900 -0.00029 0.00000 -0.00053 -0.00053 1.96847 A7 1.79505 0.00079 0.00000 0.00275 0.00275 1.79781 A8 1.79622 0.00065 0.00000 0.00359 0.00359 1.79981 A9 1.87065 0.00034 0.00000 0.00298 0.00298 1.87363 A10 1.90324 -0.00013 0.00000 -0.00076 -0.00076 1.90248 A11 1.92677 -0.00021 0.00000 -0.00222 -0.00222 1.92454 A12 1.92234 -0.00010 0.00000 0.00011 0.00011 1.92245 A13 1.90373 -0.00015 0.00000 -0.00090 -0.00090 1.90283 A14 1.93604 0.00025 0.00000 0.00086 0.00086 1.93690 A15 1.94475 0.00016 0.00000 0.00218 0.00217 1.94692 A16 1.97876 0.00013 0.00000 0.00277 0.00277 1.98152 A17 1.85505 -0.00009 0.00000 -0.00186 -0.00185 1.85319 A18 1.91929 -0.00004 0.00000 0.00144 0.00142 1.92071 A19 1.89576 -0.00017 0.00000 -0.00385 -0.00384 1.89192 A20 1.86573 -0.00001 0.00000 -0.00131 -0.00130 1.86443 A21 1.96147 -0.00008 0.00000 -0.00022 -0.00022 1.96124 A22 1.88892 -0.00025 0.00000 -0.00313 -0.00313 1.88579 A23 1.87384 0.00011 0.00000 0.00128 0.00127 1.87511 A24 1.89014 0.00027 0.00000 0.00170 0.00170 1.89184 A25 1.94382 0.00005 0.00000 0.00126 0.00126 1.94508 A26 1.90439 -0.00011 0.00000 -0.00108 -0.00109 1.90331 A27 2.15451 -0.00010 0.00000 -0.00045 -0.00045 2.15406 A28 2.10633 0.00013 0.00000 0.00045 0.00045 2.10678 A29 2.02225 -0.00003 0.00000 -0.00002 -0.00002 2.02223 A30 1.92487 0.00046 0.00000 0.00328 0.00328 1.92815 A31 1.93360 -0.00004 0.00000 -0.00041 -0.00041 1.93319 A32 1.91642 -0.00013 0.00000 -0.00108 -0.00108 1.91533 A33 1.90156 -0.00017 0.00000 -0.00060 -0.00060 1.90096 A34 1.89690 -0.00013 0.00000 -0.00055 -0.00055 1.89635 A35 1.88973 0.00001 0.00000 -0.00072 -0.00072 1.88901 A36 1.97713 -0.00027 0.00000 -0.00081 -0.00082 1.97631 A37 2.10382 -0.00010 0.00000 -0.00059 -0.00060 2.10322 A38 2.20181 0.00037 0.00000 0.00127 0.00127 2.20308 A39 2.08437 0.00008 0.00000 0.00029 0.00029 2.08466 A40 2.03276 -0.00008 0.00000 -0.00034 -0.00034 2.03241 A41 2.16605 0.00000 0.00000 0.00006 0.00006 2.16611 A42 2.13520 0.00004 0.00000 0.00028 0.00028 2.13548 A43 2.05721 0.00034 0.00000 0.00212 0.00212 2.05933 A44 2.09073 -0.00038 0.00000 -0.00238 -0.00238 2.08835 A45 1.99547 0.00007 0.00000 0.00031 0.00031 1.99577 A46 2.07692 0.00074 0.00000 0.00296 0.00296 2.07988 A47 2.21079 -0.00081 0.00000 -0.00326 -0.00326 2.20753 A48 2.04518 -0.00016 0.00000 -0.00077 -0.00077 2.04442 A49 2.11382 -0.00001 0.00000 -0.00019 -0.00019 2.11364 A50 2.12418 0.00017 0.00000 0.00095 0.00095 2.12513 A51 2.06758 -0.00024 0.00000 -0.00109 -0.00109 2.06649 A52 2.12107 -0.00008 0.00000 -0.00072 -0.00072 2.12035 A53 2.09453 0.00032 0.00000 0.00181 0.00181 2.09634 A54 1.92894 -0.00066 0.00000 -0.00273 -0.00273 1.92621 A55 2.14657 0.00021 0.00000 0.00063 0.00063 2.14720 A56 2.20766 0.00045 0.00000 0.00210 0.00210 2.20976 A57 1.92792 -0.00001 0.00000 -0.00050 -0.00051 1.92742 A58 2.10363 -0.00006 0.00000 -0.00015 -0.00015 2.10348 A59 2.25162 0.00007 0.00000 0.00066 0.00066 2.25228 A60 2.06792 -0.00015 0.00000 -0.00059 -0.00059 2.06733 A61 2.08516 -0.00024 0.00000 -0.00094 -0.00094 2.08422 A62 2.13010 0.00039 0.00000 0.00153 0.00153 2.13163 A63 2.12608 -0.00071 0.00000 -0.00286 -0.00286 2.12323 A64 2.08879 0.00066 0.00000 0.00260 0.00260 2.09140 A65 2.06831 0.00005 0.00000 0.00025 0.00025 2.06856 A66 2.00094 -0.00105 0.00000 -0.00436 -0.00436 1.99658 A67 2.12537 0.00046 0.00000 0.00182 0.00182 2.12719 A68 2.15687 0.00058 0.00000 0.00254 0.00254 2.15941 A69 2.11223 -0.00005 0.00000 -0.00015 -0.00015 2.11208 A70 2.09953 0.00011 0.00000 0.00063 0.00063 2.10016 A71 2.07139 -0.00006 0.00000 -0.00047 -0.00047 2.07091 A72 2.10947 0.00014 0.00000 0.00067 0.00067 2.11015 A73 2.07340 0.00036 0.00000 0.00235 0.00235 2.07574 A74 2.10031 -0.00050 0.00000 -0.00302 -0.00302 2.09730 A75 2.09489 -0.00027 0.00000 -0.00116 -0.00116 2.09374 A76 2.10004 -0.00014 0.00000 -0.00110 -0.00110 2.09893 A77 2.08825 0.00040 0.00000 0.00226 0.00226 2.09051 A78 2.09716 -0.00044 0.00000 -0.00195 -0.00195 2.09522 A79 2.09830 0.00002 0.00000 -0.00028 -0.00028 2.09802 A80 2.08772 0.00042 0.00000 0.00222 0.00222 2.08995 A81 2.08429 0.00057 0.00000 0.00233 0.00233 2.08662 A82 2.09760 -0.00021 0.00000 -0.00086 -0.00086 2.09674 A83 2.10129 -0.00036 0.00000 -0.00147 -0.00147 2.09983 A84 3.14024 -0.00000 0.00000 -0.00027 -0.00027 3.13996 A85 3.14117 -0.00001 0.00000 -0.00042 -0.00042 3.14075 D1 0.00873 -0.00002 0.00000 -0.00048 -0.00048 0.00826 D2 3.12069 -0.00006 0.00000 -0.00506 -0.00506 3.11563 D3 -0.00681 0.00003 0.00000 0.00149 0.00149 -0.00532 D4 3.13155 0.00002 0.00000 0.00101 0.00101 3.13256 D5 -2.73815 -0.00027 0.00000 -0.01623 -0.01623 -2.75438 D6 -0.65750 -0.00027 0.00000 -0.01482 -0.01482 -0.67231 D7 1.47368 -0.00018 0.00000 -0.01567 -0.01567 1.45801 D8 3.13525 -0.00000 0.00000 0.00030 0.00030 3.13555 D9 -0.00072 -0.00005 0.00000 -0.00271 -0.00272 -0.00344 D10 -1.02239 -0.00005 0.00000 -0.00161 -0.00161 -1.02399 D11 1.06404 0.00007 0.00000 -0.00169 -0.00169 1.06235 D12 3.11753 -0.00013 0.00000 -0.00393 -0.00393 3.11359 D13 2.11223 0.00001 0.00000 0.00214 0.00214 2.11437 D14 -2.08453 0.00013 0.00000 0.00206 0.00206 -2.08248 D15 -0.03105 -0.00007 0.00000 -0.00018 -0.00018 -0.03123 D16 -0.00305 0.00006 0.00000 0.00291 0.00291 -0.00014 D17 -3.13993 0.00006 0.00000 0.00302 0.00302 -3.13692 D18 -3.13828 0.00000 0.00000 -0.00050 -0.00051 -3.13879 D19 0.00802 0.00001 0.00000 -0.00040 -0.00040 0.00762 D20 -0.00810 0.00000 0.00000 -0.00069 -0.00069 -0.00879 D21 -3.11808 0.00006 0.00000 0.00425 0.00425 -3.11383 D22 0.00273 0.00002 0.00000 0.00192 0.00192 0.00464 D23 -3.13428 -0.00000 0.00000 -0.00007 -0.00007 -3.13435 D24 0.00430 0.00003 0.00000 0.00172 0.00172 0.00602 D25 3.14113 0.00004 0.00000 0.00172 0.00172 -3.14034 D26 0.00529 -0.00003 0.00000 -0.00172 -0.00172 0.00357 D27 -3.14122 -0.00004 0.00000 -0.00183 -0.00183 3.14013 D28 -0.00609 0.00000 0.00000 -0.00006 -0.00005 -0.00615 D29 3.14036 -0.00001 0.00000 -0.00005 -0.00005 3.14031 D30 -0.87591 -0.00015 0.00000 -0.03438 -0.03438 -0.91029 D31 1.30047 0.00002 0.00000 -0.02857 -0.02856 1.27190 D32 -2.93822 0.00002 0.00000 -0.02981 -0.02981 -2.96804 D33 -2.94422 -0.00014 0.00000 -0.03527 -0.03527 -2.97950 D34 -0.76785 0.00003 0.00000 -0.02946 -0.02946 -0.79731 D35 1.27665 0.00003 0.00000 -0.03071 -0.03071 1.24594 D36 1.21029 -0.00029 0.00000 -0.03582 -0.03582 1.17447 D37 -2.89652 -0.00012 0.00000 -0.03001 -0.03001 -2.92653 D38 -0.85202 -0.00012 0.00000 -0.03126 -0.03126 -0.88328 D39 1.15626 -0.00035 0.00000 -0.03940 -0.03940 1.11686 D40 -0.92946 -0.00016 0.00000 -0.03649 -0.03649 -0.96595 D41 -3.02357 -0.00023 0.00000 -0.03702 -0.03702 -3.06058 D42 -3.07873 -0.00007 0.00000 -0.03617 -0.03617 -3.11490 D43 1.11874 0.00012 0.00000 -0.03327 -0.03327 1.08548 D44 -0.97537 0.00005 0.00000 -0.03379 -0.03379 -1.00916 D45 -0.96931 -0.00016 0.00000 -0.03667 -0.03667 -1.00598 D46 -3.05503 0.00003 0.00000 -0.03376 -0.03376 -3.08879 D47 1.13405 -0.00004 0.00000 -0.03429 -0.03429 1.09976 D48 -3.07895 -0.00006 0.00000 -0.06653 -0.06653 3.13771 D49 0.07866 -0.00004 0.00000 -0.06520 -0.06520 0.01346 D50 1.15317 -0.00027 0.00000 -0.06832 -0.06832 1.08485 D51 -1.97241 -0.00025 0.00000 -0.06699 -0.06699 -2.03939 D52 -0.96720 -0.00020 0.00000 -0.06841 -0.06841 -1.03561 D53 2.19041 -0.00018 0.00000 -0.06708 -0.06708 2.12333 D54 1.12500 0.00014 0.00000 0.00670 0.00670 1.13170 D55 -0.98177 0.00008 0.00000 0.00555 0.00555 -0.97622 D56 -3.06828 0.00018 0.00000 0.00739 0.00739 -3.06088 D57 -1.08433 -0.00011 0.00000 0.00037 0.00037 -1.08397 D58 3.09208 -0.00017 0.00000 -0.00078 -0.00078 3.09130 D59 1.00557 -0.00007 0.00000 0.00106 0.00106 1.00663 D60 -3.12050 0.00002 0.00000 0.00335 0.00335 -3.11716 D61 1.05591 -0.00004 0.00000 0.00220 0.00220 1.05811 D62 -1.03060 0.00006 0.00000 0.00404 0.00404 -1.02656 D63 1.92568 -0.00007 0.00000 0.00056 0.00055 1.92623 D64 -1.24964 -0.00013 0.00000 -0.00471 -0.00471 -1.25435 D65 -2.16744 0.00020 0.00000 0.00667 0.00667 -2.16077 D66 0.94043 0.00014 0.00000 0.00140 0.00140 0.94184 D67 -0.11256 -0.00003 0.00000 0.00211 0.00211 -0.11045 D68 2.99531 -0.00009 0.00000 -0.00315 -0.00315 2.99216 D69 0.01345 -0.00011 0.00000 -0.00447 -0.00447 0.00899 D70 -3.13028 -0.00001 0.00000 -0.00001 -0.00001 -3.13030 D71 3.13974 -0.00012 0.00000 -0.00573 -0.00573 3.13401 D72 -0.00400 -0.00002 0.00000 -0.00128 -0.00128 -0.00528 D73 3.13012 0.00001 0.00000 0.00050 0.00050 3.13062 D74 -0.00183 -0.00004 0.00000 -0.00205 -0.00206 -0.00388 D75 0.00338 0.00003 0.00000 0.00173 0.00173 0.00512 D76 -3.12857 -0.00002 0.00000 -0.00082 -0.00082 -3.12939 D77 -3.14152 0.00010 0.00000 0.00442 0.00442 -3.13710 D78 0.00101 0.00008 0.00000 0.00366 0.00366 0.00467 D79 0.00216 -0.00000 0.00000 0.00008 0.00008 0.00224 D80 -3.13849 -0.00002 0.00000 -0.00068 -0.00067 -3.13917 D81 -0.00106 -0.00002 0.00000 -0.00100 -0.00100 -0.00205 D82 -3.14135 -0.00002 0.00000 -0.00079 -0.00079 3.14105 D83 3.13071 0.00004 0.00000 0.00163 0.00162 3.13234 D84 -0.00958 0.00004 0.00000 0.00184 0.00183 -0.00774 D85 0.00398 -0.00004 0.00000 -0.00223 -0.00223 0.00174 D86 -3.13403 -0.00003 0.00000 -0.00170 -0.00170 -3.13573 D87 3.14056 -0.00000 0.00000 -0.00005 -0.00005 3.14051 D88 0.00256 0.00000 0.00000 0.00048 0.00048 0.00303 D89 -3.02069 -0.00000 0.00000 -0.00033 -0.00033 -3.02102 D90 0.12211 0.00000 0.00000 -0.00008 -0.00008 0.12203 D91 0.12611 -0.00003 0.00000 -0.00259 -0.00259 0.12352 D92 -3.01427 -0.00003 0.00000 -0.00235 -0.00235 -3.01662 D93 3.14139 0.00001 0.00000 0.00033 0.00033 -3.14147 D94 0.00047 0.00002 0.00000 0.00076 0.00076 0.00123 D95 -0.00115 0.00002 0.00000 0.00109 0.00109 -0.00006 D96 3.14112 0.00003 0.00000 0.00152 0.00152 -3.14055 D97 3.14129 0.00000 0.00000 0.00011 0.00012 3.14141 D98 -0.00098 -0.00001 0.00000 -0.00032 -0.00032 -0.00130 D99 -0.00158 -0.00000 0.00000 -0.00009 -0.00009 -0.00168 D100 3.13933 -0.00001 0.00000 -0.00053 -0.00053 3.13880 D101 -3.13491 -0.00000 0.00000 -0.00008 -0.00008 -3.13499 D102 0.01606 -0.00002 0.00000 -0.00095 -0.00095 0.01511 D103 0.00549 -0.00001 0.00000 -0.00032 -0.00032 0.00516 D104 -3.12673 -0.00002 0.00000 -0.00119 -0.00119 -3.12792 D105 3.13560 0.00001 0.00000 0.00028 0.00028 3.13587 D106 -0.00550 0.00001 0.00000 0.00048 0.00048 -0.00503 D107 -0.00483 0.00001 0.00000 0.00051 0.00051 -0.00431 D108 3.13726 0.00002 0.00000 0.00072 0.00072 3.13798 D109 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D110 -3.13950 -0.00001 0.00000 -0.00037 -0.00037 -3.13987 D111 3.12978 0.00002 0.00000 0.00087 0.00087 3.13065 D112 -0.00714 0.00001 0.00000 0.00049 0.00049 -0.00665 D113 0.00127 -0.00001 0.00000 -0.00039 -0.00039 0.00089 D114 -3.13979 0.00000 0.00000 0.00006 0.00006 -3.13974 D115 -3.14082 -0.00001 0.00000 -0.00059 -0.00059 -3.14141 D116 0.00130 -0.00000 0.00000 -0.00014 -0.00014 0.00115 D117 -0.00108 0.00000 0.00000 0.00013 0.00013 -0.00095 D118 -3.14122 -0.00001 0.00000 -0.00038 -0.00038 3.14159 D119 3.13587 0.00001 0.00000 0.00049 0.00049 3.13637 D120 -0.00427 -0.00000 0.00000 -0.00001 -0.00001 -0.00428 D121 0.00173 0.00000 0.00000 0.00006 0.00006 0.00179 D122 -3.14132 0.00001 0.00000 0.00057 0.00057 -3.14075 D123 -3.14039 -0.00001 0.00000 -0.00038 -0.00038 -3.14077 D124 -0.00025 0.00000 0.00000 0.00012 0.00012 -0.00013 Item Value Threshold Converged? Maximum Force 0.001730 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.349540 0.001800 NO RMS Displacement 0.057905 0.001200 NO Predicted change in Energy=-1.145788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741809 -1.712102 2.574426 2 9 0 -3.563037 -1.230283 1.741503 3 9 0 -7.056392 -1.233947 -1.389768 4 8 0 -0.927665 0.285683 -1.301336 5 7 0 -2.109852 2.092969 0.690578 6 7 0 1.549650 -1.017454 0.236682 7 7 0 -1.749945 2.810449 -0.408018 8 7 0 -3.399880 3.866443 0.707363 9 7 0 8.679107 0.949480 -1.631628 10 6 0 -1.592176 -0.206422 -0.152304 11 6 0 -0.896107 -1.560511 0.248808 12 6 0 -1.449850 0.829750 0.997299 13 6 0 -3.078299 -0.479192 -0.469652 14 6 0 -0.814789 -2.529481 -0.944251 15 6 0 0.473650 -1.376739 0.861500 16 6 0 -3.985490 -0.974635 0.466985 17 6 0 -3.588114 -0.253289 -1.753109 18 6 0 2.657530 -0.969816 1.062227 19 6 0 -5.317740 -1.236536 0.194584 20 6 0 -4.918905 -0.499595 -2.080258 21 6 0 -3.095857 2.743800 1.339097 22 6 0 2.406291 -1.314015 2.366849 23 6 0 -5.759912 -0.987660 -1.094595 24 6 0 3.958245 -0.567399 0.496718 25 6 0 -2.554984 3.860747 -0.354978 26 6 0 5.142398 -0.637603 1.248838 27 6 0 4.030261 -0.098558 -0.825075 28 6 0 6.356823 -0.248557 0.706504 29 6 0 5.241255 0.292312 -1.377374 30 6 0 6.416123 0.221571 -0.614988 31 6 0 7.666597 0.623758 -1.177983 32 1 0 -1.527896 -2.011610 1.016743 33 1 0 -0.389089 1.031099 1.149674 34 1 0 -1.877058 0.455662 1.924984 35 1 0 -0.170758 -2.122562 -1.722192 36 1 0 -1.805934 -2.710339 -1.364110 37 1 0 -0.403393 -3.486025 -0.615162 38 1 0 -1.081831 1.245797 -1.359354 39 1 0 -2.911410 0.119927 -2.509609 40 1 0 -5.979903 -1.618816 0.959830 41 1 0 -5.298557 -0.319320 -3.077678 42 1 0 -3.547189 2.373562 2.246699 43 1 0 3.086885 -1.352953 3.202143 44 1 0 -2.524742 4.640290 -1.100706 45 1 0 5.122636 -1.006645 2.266863 46 1 0 3.122914 -0.044953 -1.411430 47 1 0 7.262614 -0.309268 1.296883 48 1 0 5.283569 0.653802 -2.397443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.411078 0.000000 3 F 8.761017 4.691311 0.000000 4 O 4.669028 4.301419 6.314934 0.000000 5 N 5.114628 3.776267 6.313832 2.937954 0.000000 6 N 2.569083 5.333793 8.761060 3.193863 4.824179 7 N 5.962992 4.922931 6.743838 2.801536 1.360596 8 N 7.194420 5.203142 6.616798 4.792553 2.193095 9 N 9.368863 12.884078 15.888102 9.635341 11.095127 10 C 3.892251 2.918747 5.696032 1.415633 2.503126 11 C 2.848552 3.074037 6.382843 2.410886 3.875081 12 C 3.708330 3.043540 6.433526 2.419176 1.457876 13 C 5.037827 2.385018 4.152288 2.429394 2.983293 14 C 3.933471 4.056360 6.390188 2.839965 5.071184 15 C 1.765926 4.134089 7.860670 3.066788 4.329269 16 C 5.228052 1.366828 3.597946 3.750420 3.602528 17 C 6.293165 3.628699 3.622522 2.751831 3.696186 18 C 2.551023 6.262964 10.022093 4.473962 5.678619 19 C 6.527476 2.339226 2.352252 4.881361 4.649964 20 C 7.428321 4.120454 2.363239 4.141664 4.721197 21 C 6.009059 4.021632 6.241396 4.208953 1.347726 22 C 1.723967 6.002578 10.181403 5.208636 5.900252 23 C 7.500594 3.595633 1.352274 5.001475 5.099026 24 C 3.996583 7.652358 11.194881 5.275687 6.628495 25 C 7.106820 5.597319 6.876727 4.040401 2.101515 26 C 4.719843 8.739484 12.495133 6.648422 7.769350 27 C 4.997404 8.094831 11.158937 4.995548 6.693353 28 C 6.095857 10.021907 13.611748 7.574998 8.784508 29 C 6.315015 9.463680 12.392004 6.169393 7.845863 30 C 6.790382 10.355895 13.573043 7.376071 8.826035 31 C 8.215199 11.750129 14.841238 8.601794 10.061265 32 H 2.769051 2.297291 6.079500 3.318331 4.158440 33 H 3.291504 3.941834 7.485461 2.617855 2.073490 34 H 3.461133 2.391359 6.377136 3.367400 2.063668 35 H 4.411596 4.929594 6.950691 2.559233 5.229938 36 H 4.795783 3.863005 5.454146 3.122730 5.233152 37 H 3.825149 4.541540 7.066418 3.869299 5.978473 38 H 5.248758 4.680029 6.468805 0.974143 2.444739 39 H 6.523017 4.507731 4.501989 2.328656 3.844033 40 H 6.913540 2.569672 2.612961 5.853640 5.369091 41 H 8.388810 5.202536 2.602992 4.756691 5.494245 42 H 5.932584 3.639117 6.209068 4.879518 2.136863 43 H 2.454058 6.809551 11.134895 6.251646 6.722233 44 H 8.033047 6.604531 7.424694 4.642576 3.141604 45 H 4.447910 8.704420 12.718150 7.142010 8.025033 46 H 4.933163 7.486516 10.248534 4.065542 6.030836 47 H 6.791241 10.873852 14.598187 8.613094 9.694404 48 H 7.137546 9.947014 12.524123 6.317942 8.140623 6 7 8 9 10 6 N 0.000000 7 N 5.094684 0.000000 8 N 6.969350 2.254215 0.000000 9 N 7.628143 10.664218 12.644425 0.000000 10 C 3.268051 3.031797 4.538178 10.441445 0.000000 11 C 2.505351 4.501749 5.994246 10.075753 1.574471 12 C 3.603845 2.447068 3.620523 10.465245 1.554187 13 C 4.712382 3.548247 4.513682 11.900751 1.543915 14 C 3.044898 5.447653 7.093545 10.134580 2.574513 15 C 1.295090 4.908013 6.520656 8.885747 2.581681 16 C 5.540095 4.482204 4.882290 12.980694 2.588749 17 C 5.562359 3.817673 4.802244 12.326642 2.559012 18 C 1.382459 5.989813 7.759353 6.870221 4.485294 19 C 6.871012 5.428663 5.475539 14.283747 3.880888 20 C 6.890472 4.878021 5.398200 13.682362 3.856175 21 C 6.078082 2.206430 1.323573 12.275771 3.631686 22 C 2.315036 6.479613 7.956298 7.775567 4.853930 23 C 7.429865 5.565686 5.690266 14.578278 4.343762 24 C 2.464041 6.694165 8.593332 5.396046 5.599885 25 C 6.402728 1.324397 1.357369 11.675192 4.184488 26 C 3.751877 7.882806 9.672133 4.829516 6.892286 27 C 2.850461 6.484368 8.560175 4.833289 5.663573 28 C 4.890894 8.736095 10.588979 3.506445 7.995368 29 C 4.236580 7.493833 9.580697 3.509322 6.960267 30 C 5.093436 8.569119 10.554034 2.585440 8.033064 31 C 6.489368 9.697717 11.684882 1.156315 9.352331 32 H 3.326880 5.033041 6.176694 10.952846 2.151628 33 H 2.964597 2.728446 4.159289 9.485488 2.161949 34 H 4.094235 3.317240 3.928743 11.150155 2.198781 35 H 2.831653 5.343733 7.224829 9.368338 2.855971 36 H 4.085136 5.603244 7.077127 11.108641 2.789940 37 H 3.260960 6.442181 8.049025 10.158677 3.518983 38 H 3.820253 1.949244 4.063552 9.769230 1.956110 39 H 5.360672 3.606189 4.962248 11.653286 2.720987 40 H 7.588067 6.275503 6.066987 15.106236 4.741714 41 H 7.640047 5.432788 5.954168 14.109429 4.723115 42 H 6.443363 3.235503 2.149407 12.905492 4.029095 43 H 3.357024 7.332265 8.691614 7.742059 5.870304 44 H 7.099250 2.104388 2.152631 11.808056 5.025910 45 H 4.109498 8.304069 9.940438 5.627889 7.182021 46 H 2.477336 5.736280 7.895261 5.648776 4.882985 47 H 5.853504 9.688423 11.466163 3.488133 8.973184 48 H 4.865579 7.620975 9.765407 3.493361 7.283990 11 12 13 14 15 11 C 0.000000 12 C 2.565193 0.000000 13 C 2.539172 2.552865 0.000000 14 C 1.539126 3.931585 3.090697 0.000000 15 C 1.511753 2.930339 3.897935 2.499925 0.000000 16 C 3.152006 3.156978 1.394901 3.802957 4.494581 17 C 3.600472 3.648273 1.399359 3.677857 4.959460 18 C 3.693090 4.484777 5.957105 4.302966 2.230518 19 C 4.433817 4.458079 2.455581 4.821330 5.831349 20 C 4.767913 4.824196 2.445874 4.717491 6.205077 21 C 4.955272 2.547500 3.695884 6.182593 5.472506 22 C 3.930991 4.619656 6.230842 4.776621 2.450533 23 C 5.078336 5.124026 2.800026 5.182090 6.544844 24 C 4.961095 5.608039 7.103140 5.357986 3.595901 25 C 5.701444 3.498130 4.372879 6.649100 6.171199 26 C 6.189940 6.758264 8.399890 6.623966 4.742738 27 C 5.249727 5.849309 7.127610 5.422001 4.138570 28 C 7.384829 7.886155 9.510944 7.704520 5.992374 29 C 6.613973 7.120309 8.404413 6.695206 5.525247 30 C 7.575663 8.052508 9.521357 7.743565 6.328317 31 C 8.951350 9.374640 10.824556 9.051600 7.739507 32 H 1.091958 2.842498 2.638451 2.149933 2.105552 33 H 2.790173 1.090400 3.483539 4.152527 2.573917 34 H 2.799426 1.087681 2.837466 4.274577 3.164573 35 H 2.174138 4.212821 3.566976 1.088830 2.765317 36 H 2.179769 4.270278 2.719740 1.091493 3.453741 37 H 2.167214 4.724513 4.027076 1.092026 2.720078 38 H 3.239760 2.421229 2.784428 3.807408 3.772189 39 H 3.807122 3.865025 2.132656 3.723644 5.006297 40 H 5.133609 5.149589 3.429500 5.579717 6.458840 41 H 5.655760 5.721743 3.428834 5.435117 7.067788 42 H 5.147498 2.888458 3.966942 6.456625 5.670157 43 H 4.962811 5.496135 7.228764 5.813765 3.508301 44 H 6.551608 4.480763 5.187846 7.372520 7.003231 45 H 6.372172 6.941304 8.661527 6.919776 4.870840 46 H 4.604979 5.241874 6.287332 4.679385 3.736103 47 H 8.320384 8.791708 10.492092 8.671589 6.886151 48 H 7.077727 7.542822 8.655685 7.031005 6.154602 16 17 18 19 20 16 C 0.000000 17 C 2.367924 0.000000 18 C 6.669637 6.888222 0.000000 19 C 1.384805 2.784222 8.026760 0.000000 20 C 2.754156 1.392372 8.215760 2.424265 0.000000 21 C 3.921580 4.334351 6.853398 4.699974 5.053228 22 C 6.676791 7.350652 1.372455 8.024051 8.608052 23 C 2.363742 2.385299 8.689393 1.385439 1.384569 24 C 7.954222 7.880858 1.474313 9.304995 9.243874 25 C 5.109098 4.466253 7.246593 5.823842 5.251409 26 C 9.167509 9.240196 2.513913 10.530178 10.598668 27 C 8.166345 7.676250 2.491062 9.472054 9.045656 28 C 10.370535 10.244583 3.785699 11.727471 11.617707 29 C 9.494190 8.854186 3.770976 10.784285 10.215186 30 C 10.525927 10.079959 4.284796 11.851794 11.452073 31 C 11.875686 11.303473 5.713910 13.188542 12.667711 32 H 2.723476 3.874051 4.313374 3.954693 4.834930 33 H 4.174103 4.506613 3.645984 5.508717 5.770158 34 H 2.935472 4.118093 4.831028 4.206674 5.119308 35 H 4.545593 3.895312 4.132920 5.563317 5.030620 36 H 3.334073 3.060160 5.370199 4.115143 3.884694 37 H 4.506611 4.678456 4.302813 5.465042 5.608486 38 H 4.086205 2.946821 4.975523 5.149721 4.276592 39 H 3.348407 1.081439 6.705121 3.865628 2.144339 40 H 2.153033 3.865923 8.662387 1.081758 3.408887 41 H 3.836433 2.164361 8.992290 3.398434 1.082349 42 H 3.817056 4.785446 7.147005 4.514293 5.372076 43 H 7.592280 8.385666 2.215938 8.927300 9.629365 44 H 6.009894 5.050100 7.937728 6.634433 5.754126 45 H 9.284317 9.623143 2.743947 10.646531 10.953863 46 H 7.410948 6.722948 2.681592 8.674318 8.082381 47 H 11.298287 11.271374 4.658130 12.662550 12.642417 48 H 9.837287 8.941182 4.636974 11.076088 10.272362 21 22 23 24 25 21 C 0.000000 22 C 6.913449 0.000000 23 C 5.190746 8.875527 0.000000 24 C 7.837985 2.542319 9.856545 0.000000 25 C 2.100001 7.668165 5.858810 7.921869 0.000000 26 C 8.905666 3.032122 11.156818 1.404575 9.058535 27 C 7.971461 3.781930 9.834156 1.404327 7.698216 28 C 9.935166 4.415727 12.272143 2.428754 9.870837 29 C 9.104749 4.963519 11.078988 2.428464 8.634834 30 C 10.032839 5.227631 12.245330 2.810610 9.684625 31 C 11.254363 6.632617 13.523120 4.239735 10.753425 32 H 5.017603 4.217494 4.839027 5.696834 6.117279 33 H 3.208710 3.846456 6.160996 4.677699 3.868072 34 H 2.657878 4.655543 5.126168 6.094043 4.153603 35 H 6.450518 4.900530 5.737641 4.938700 6.584360 36 H 6.222448 5.797639 4.321367 6.425000 6.690186 37 H 7.062522 4.637278 5.929922 5.364564 7.659771 38 H 3.685370 5.710011 5.190652 5.668779 3.164950 39 H 4.661682 7.356220 3.367934 7.530111 4.331652 40 H 5.243471 8.508870 2.160421 10.004336 6.594270 41 H 5.808829 9.486674 2.142928 9.926038 5.693263 42 H 1.079129 7.004040 5.230508 8.248832 3.156725 43 H 7.647263 1.078165 9.841810 2.948846 8.465605 44 H 3.142529 8.473062 6.491547 8.467640 1.079219 45 H 9.081311 2.735508 11.389891 2.163829 9.461046 46 H 7.349534 4.049625 8.938326 2.147500 6.972023 47 H 10.799117 5.073284 13.257661 3.409655 10.793650 48 H 9.409814 5.903347 11.240565 3.409396 8.712007 26 27 28 29 30 26 C 0.000000 27 C 2.414236 0.000000 28 C 1.385753 2.789467 0.000000 29 C 2.787742 1.387199 2.424784 0.000000 30 C 2.415451 2.416394 1.403879 1.402339 0.000000 31 C 3.721837 3.724141 2.455144 2.455992 1.429126 32 H 6.814293 6.159965 8.085382 7.540641 8.411723 33 H 5.778560 4.970555 6.880498 6.215509 7.076743 34 H 7.136187 6.539603 8.353288 7.848735 8.676584 35 H 6.265920 4.748681 7.212473 5.936363 7.078691 36 H 7.707337 6.416629 8.773733 7.660219 8.761250 37 H 6.507212 5.583573 7.611079 6.835119 7.762221 38 H 7.006490 5.312836 7.863488 6.394598 7.604107 39 H 8.919843 7.146480 9.817296 8.232716 9.518550 40 H 11.169239 10.281073 12.415176 11.620212 12.630461 41 H 11.306351 9.599468 12.254506 10.693585 11.982952 42 H 9.250500 8.541950 10.360364 9.731508 10.587158 43 H 2.924425 4.322263 4.259155 5.321672 5.304097 44 H 9.600081 8.093251 10.298011 8.904615 9.984993 45 H 1.083031 3.402644 2.128998 3.870636 3.389201 46 H 3.392135 1.081649 3.871081 2.145292 3.398615 47 H 2.146026 3.872365 1.082908 3.405795 2.157217 48 H 3.870790 2.146897 3.405966 1.083053 2.155609 31 32 33 34 35 31 C 0.000000 32 H 9.813291 0.000000 33 H 8.395117 3.251558 0.000000 34 H 10.036833 2.652215 1.773777 0.000000 35 H 8.322414 3.058741 4.270933 4.781276 0.000000 36 H 10.043888 2.496795 4.724925 4.565825 1.774121 37 H 9.073689 2.470126 4.849666 4.915377 1.771628 38 H 8.772390 4.056540 2.611745 3.470386 3.508212 39 H 10.673392 4.346575 4.536815 4.565985 3.627665 40 H 13.993797 4.469664 6.189935 4.697693 6.418191 41 H 13.137483 5.817732 6.617931 6.110145 5.602084 42 H 11.854925 4.981974 3.602674 2.563431 6.882407 43 H 6.638272 5.148399 4.688148 5.435343 5.954294 44 H 10.954538 7.051600 4.759358 5.204365 7.187744 45 H 4.582239 6.841223 5.981607 7.158976 6.721447 46 H 4.598557 5.603017 4.477869 6.031749 3.906572 47 H 2.675575 8.958209 7.769608 9.193108 8.225440 48 H 2.677089 8.071997 6.701003 8.366434 6.157422 36 37 38 39 40 36 H 0.000000 37 H 1.769104 0.000000 38 H 4.021860 4.837793 0.000000 39 H 3.247253 4.783509 2.436807 0.000000 40 H 4.900423 6.088065 6.129905 4.947311 0.000000 41 H 4.566367 6.328873 4.814873 2.492812 4.295858 42 H 6.474254 7.239369 4.511481 5.301468 4.849043 43 H 6.828824 5.594986 6.703653 8.412671 9.343731 44 H 7.390387 8.412662 3.697495 4.750601 7.440454 45 H 8.005723 6.707488 7.531159 9.414337 11.195958 46 H 5.603575 4.990978 4.398708 6.135653 9.537358 47 H 9.751132 8.515595 8.894020 10.871262 13.311378 48 H 7.914940 7.256462 6.476605 8.213116 11.970877 41 42 43 44 45 41 H 0.000000 42 H 6.218352 0.000000 43 H 10.527117 7.668815 0.000000 44 H 6.016660 4.169962 9.269512 0.000000 45 H 11.731913 9.305486 2.266928 10.085177 0.000000 46 H 8.589111 7.982568 4.795542 7.344663 4.295763 47 H 13.301123 11.178173 4.707016 11.226705 2.450857 48 H 10.648525 10.124619 6.340966 8.862468 4.953658 46 47 48 46 H 0.000000 47 H 4.953982 0.000000 48 H 2.475664 4.300251 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2675771 0.0620977 0.0588194 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3073.9234587932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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 off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.98D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-11098.chk" B after Tr= 0.007596 -0.009063 -0.007931 Rot= 1.000000 0.000500 0.000149 -0.000576 Ang= 0.09 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3535 3128. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2271 2139. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81305422 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000045434 -0.000016190 -0.000136049 2 9 -0.000344071 0.000964977 0.000086975 3 9 -0.000649716 -0.000136663 -0.000143926 4 8 0.000144467 -0.001432049 0.000147161 5 7 -0.000382374 0.000317955 0.000182961 6 7 0.000415769 0.000193715 -0.000196694 7 7 -0.000240626 0.000097683 -0.000347591 8 7 -0.000478764 0.000866278 0.000150930 9 7 0.000097204 0.000027593 -0.000064021 10 6 0.000159454 -0.000798727 -0.000462771 11 6 -0.000047519 0.000202971 0.000244428 12 6 0.000321907 -0.000421025 -0.000458466 13 6 -0.000062501 0.000089227 -0.000072957 14 6 0.000094480 0.000248620 0.000011158 15 6 -0.000189750 0.000063910 0.000077932 16 6 0.000059826 -0.000004158 0.000335994 17 6 0.000109528 0.000415267 0.000457249 18 6 -0.000113715 -0.000143287 -0.000214407 19 6 -0.000278122 0.000010543 -0.000072013 20 6 -0.000406942 -0.000010186 -0.000097241 21 6 0.000410614 -0.000217778 -0.000755724 22 6 -0.000117041 0.000021329 0.000154933 23 6 0.000990256 0.000208419 0.000194914 24 6 -0.000184238 0.000048647 -0.000146886 25 6 -0.000249389 -0.000610204 0.000947211 26 6 -0.000006837 -0.000007711 0.000032908 27 6 -0.000103981 -0.000189602 0.000369646 28 6 0.000112220 0.000049647 -0.000082758 29 6 0.000129916 0.000068491 -0.000094761 30 6 -0.000020569 -0.000024713 0.000053451 31 6 -0.000063775 -0.000016127 0.000057714 32 1 0.000625524 0.000079297 -0.000363590 33 1 -0.000007827 0.000012597 0.000175874 34 1 -0.000375205 -0.000275705 0.000327682 35 1 0.000031764 -0.000021739 -0.000181452 36 1 0.000036336 0.000004627 -0.000038792 37 1 0.000052259 -0.000001154 -0.000015154 38 1 0.000769099 0.000679264 0.000180864 39 1 -0.000189667 -0.000351106 -0.000198624 40 1 0.000036798 -0.000044040 -0.000017825 41 1 0.000068439 0.000003085 0.000021639 42 1 -0.000029390 0.000063927 -0.000062355 43 1 -0.000078382 0.000015327 0.000012509 44 1 -0.000031238 -0.000061356 0.000067875 45 1 0.000018379 0.000023208 -0.000050835 46 1 -0.000036940 0.000031668 -0.000050217 47 1 -0.000027513 -0.000000760 -0.000017622 48 1 -0.000013581 -0.000023990 0.000050723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432049 RMS 0.000307345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001961903 RMS 0.000381920 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.47D-04 DEPred=-1.15D-04 R=-1.28D+00 Trust test=-1.28D+00 RLast= 2.22D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00212 0.00230 0.00251 0.00618 0.00701 Eigenvalues --- 0.00934 0.01108 0.01164 0.01345 0.01564 Eigenvalues --- 0.01598 0.01644 0.01695 0.01696 0.01752 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02136 0.02141 0.02155 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02199 0.02227 0.02238 Eigenvalues --- 0.02279 0.02284 0.02287 0.02337 0.02441 Eigenvalues --- 0.02477 0.02493 0.02537 0.03562 0.04513 Eigenvalues --- 0.04803 0.04948 0.05381 0.05504 0.05625 Eigenvalues --- 0.05773 0.06289 0.06968 0.09382 0.12766 Eigenvalues --- 0.15087 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16986 Eigenvalues --- 0.17052 0.18339 0.18697 0.21625 0.22023 Eigenvalues --- 0.22331 0.22623 0.23171 0.23581 0.23684 Eigenvalues --- 0.23913 0.23996 0.24547 0.24638 0.24989 Eigenvalues --- 0.24996 0.24997 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25642 0.26329 0.27332 0.28224 Eigenvalues --- 0.28480 0.28613 0.31221 0.32264 0.34507 Eigenvalues --- 0.34569 0.34630 0.34743 0.34951 0.35119 Eigenvalues --- 0.35257 0.35589 0.35623 0.35637 0.35720 Eigenvalues --- 0.35746 0.35792 0.35802 0.36078 0.36106 Eigenvalues --- 0.36230 0.37305 0.40895 0.41388 0.42114 Eigenvalues --- 0.42533 0.42817 0.43139 0.44859 0.45107 Eigenvalues --- 0.46387 0.46417 0.46728 0.46943 0.47349 Eigenvalues --- 0.47617 0.47904 0.48199 0.48467 0.50500 Eigenvalues --- 0.51448 0.52574 0.53353 0.54074 0.56843 Eigenvalues --- 0.60585 0.65554 1.30260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.57825070D-04. DidBck=T Rises=T En-DIIS coefs: 0.40241 0.59759 Iteration 1 RMS(Cart)= 0.04712258 RMS(Int)= 0.00073137 Iteration 2 RMS(Cart)= 0.00124993 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33712 -0.00014 0.00088 -0.00164 -0.00076 3.33635 R2 3.25783 -0.00017 0.00088 -0.00166 -0.00078 3.25705 R3 2.58293 -0.00021 0.00040 -0.00079 -0.00040 2.58253 R4 2.55543 0.00068 -0.00184 0.00350 0.00166 2.55709 R5 2.67516 -0.00010 -0.00164 0.00273 0.00109 2.67625 R6 1.84086 0.00054 -0.00001 0.00032 0.00031 1.84117 R7 2.57115 -0.00022 -0.00089 0.00141 0.00052 2.57168 R8 2.75499 0.00081 -0.00044 0.00139 0.00095 2.75594 R9 2.54683 -0.00002 0.00139 -0.00238 -0.00099 2.54584 R10 2.44737 0.00026 -0.00100 0.00182 0.00082 2.44819 R11 2.61247 -0.00019 -0.00096 0.00153 0.00057 2.61304 R12 2.50275 0.00022 0.00053 -0.00080 -0.00027 2.50248 R13 2.50119 -0.00005 -0.00174 0.00294 0.00120 2.50239 R14 2.56506 -0.00037 -0.00087 0.00128 0.00041 2.56547 R15 2.18512 0.00012 -0.00030 0.00054 0.00024 2.18536 R16 2.97532 -0.00040 -0.00073 0.00079 0.00006 2.97538 R17 2.93699 -0.00008 -0.00051 0.00078 0.00027 2.93726 R18 2.91758 0.00034 -0.00018 0.00066 0.00048 2.91805 R19 2.90853 0.00004 -0.00025 0.00046 0.00022 2.90874 R20 2.85680 -0.00021 -0.00064 0.00090 0.00026 2.85706 R21 2.06350 -0.00065 0.00051 -0.00143 -0.00091 2.06259 R22 2.06056 0.00002 0.00021 -0.00035 -0.00014 2.06042 R23 2.05542 0.00052 0.00043 -0.00031 0.00013 2.05555 R24 2.63598 0.00023 -0.00023 0.00055 0.00032 2.63630 R25 2.64441 0.00001 -0.00030 0.00053 0.00022 2.64463 R26 2.05759 0.00014 -0.00002 0.00015 0.00013 2.05772 R27 2.06262 -0.00002 0.00010 -0.00019 -0.00009 2.06254 R28 2.06363 0.00002 0.00014 -0.00022 -0.00008 2.06355 R29 2.61690 0.00010 0.00007 -0.00006 0.00001 2.61691 R30 2.63120 0.00016 -0.00003 0.00015 0.00012 2.63132 R31 2.04362 -0.00010 0.00016 -0.00036 -0.00020 2.04343 R32 2.59356 0.00015 0.00020 -0.00025 -0.00005 2.59351 R33 2.78605 -0.00012 -0.00023 0.00029 0.00006 2.78611 R34 2.61810 -0.00017 0.00013 -0.00033 -0.00020 2.61790 R35 2.04423 -0.00002 -0.00009 0.00014 0.00005 2.04428 R36 2.61646 -0.00021 0.00012 -0.00034 -0.00022 2.61624 R37 2.04534 -0.00004 -0.00007 0.00009 0.00002 2.04536 R38 2.03926 -0.00006 0.00016 -0.00032 -0.00016 2.03910 R39 2.03744 -0.00004 -0.00013 0.00019 0.00006 2.03750 R40 2.65426 0.00008 -0.00062 0.00112 0.00049 2.65475 R41 2.65379 -0.00027 -0.00084 0.00126 0.00042 2.65421 R42 2.03943 -0.00009 -0.00014 0.00017 0.00003 2.03946 R43 2.61869 0.00010 0.00020 -0.00027 -0.00007 2.61862 R44 2.04663 -0.00006 0.00027 -0.00051 -0.00024 2.04640 R45 2.62143 0.00014 0.00026 -0.00035 -0.00010 2.62133 R46 2.04402 0.00006 0.00036 -0.00056 -0.00020 2.04382 R47 2.65295 -0.00008 -0.00056 0.00090 0.00034 2.65329 R48 2.04640 -0.00003 0.00007 -0.00015 -0.00008 2.04632 R49 2.65004 -0.00002 -0.00038 0.00064 0.00026 2.65029 R50 2.04667 -0.00006 0.00005 -0.00012 -0.00008 2.04660 R51 2.70066 0.00003 0.00073 -0.00123 -0.00049 2.70016 A1 1.55676 -0.00001 -0.00093 0.00156 0.00063 1.55739 A2 1.89301 0.00054 0.00025 0.00057 0.00082 1.89383 A3 2.10254 0.00127 0.00007 0.00138 0.00145 2.10399 A4 1.90436 -0.00030 -0.00045 0.00040 -0.00005 1.90431 A5 2.27628 -0.00097 0.00037 -0.00177 -0.00140 2.27489 A6 1.96847 -0.00019 0.00032 -0.00075 -0.00043 1.96804 A7 1.79781 -0.00031 -0.00165 0.00243 0.00079 1.79859 A8 1.79981 -0.00084 -0.00215 0.00258 0.00043 1.80024 A9 1.87363 -0.00162 -0.00178 0.00004 -0.00174 1.87189 A10 1.90248 0.00120 0.00046 0.00119 0.00164 1.90412 A11 1.92454 0.00060 0.00133 -0.00025 0.00108 1.92562 A12 1.92245 0.00019 -0.00007 -0.00025 -0.00031 1.92214 A13 1.90283 0.00161 0.00054 0.00195 0.00248 1.90532 A14 1.93690 -0.00196 -0.00051 -0.00259 -0.00310 1.93379 A15 1.94692 -0.00018 -0.00130 0.00167 0.00038 1.94730 A16 1.98152 -0.00015 -0.00165 0.00206 0.00041 1.98193 A17 1.85319 0.00028 0.00111 -0.00051 0.00059 1.85379 A18 1.92071 0.00011 -0.00085 0.00104 0.00020 1.92091 A19 1.89192 0.00006 0.00230 -0.00325 -0.00095 1.89097 A20 1.86443 -0.00010 0.00078 -0.00152 -0.00075 1.86369 A21 1.96124 0.00088 0.00013 0.00098 0.00111 1.96236 A22 1.88579 0.00023 0.00187 -0.00061 0.00125 1.88704 A23 1.87511 -0.00076 -0.00076 -0.00174 -0.00250 1.87261 A24 1.89184 -0.00006 -0.00102 0.00324 0.00223 1.89407 A25 1.94508 -0.00042 -0.00075 -0.00081 -0.00156 1.94352 A26 1.90331 0.00013 0.00065 -0.00118 -0.00053 1.90277 A27 2.15406 -0.00025 0.00027 -0.00073 -0.00047 2.15359 A28 2.10678 0.00044 -0.00027 0.00099 0.00072 2.10750 A29 2.02223 -0.00018 0.00001 -0.00018 -0.00017 2.02206 A30 1.92815 0.00015 -0.00196 0.00360 0.00164 1.92979 A31 1.93319 0.00003 0.00025 -0.00037 -0.00013 1.93306 A32 1.91533 -0.00001 0.00065 -0.00112 -0.00047 1.91486 A33 1.90096 -0.00010 0.00036 -0.00082 -0.00046 1.90050 A34 1.89635 -0.00007 0.00033 -0.00067 -0.00035 1.89600 A35 1.88901 0.00000 0.00043 -0.00071 -0.00028 1.88873 A36 1.97631 0.00011 0.00049 -0.00069 -0.00020 1.97611 A37 2.10322 -0.00025 0.00036 -0.00091 -0.00055 2.10267 A38 2.20308 0.00014 -0.00076 0.00145 0.00069 2.20377 A39 2.08466 0.00003 -0.00017 0.00033 0.00015 2.08481 A40 2.03241 -0.00008 0.00021 -0.00045 -0.00025 2.03216 A41 2.16611 0.00005 -0.00003 0.00013 0.00010 2.16621 A42 2.13548 0.00008 -0.00017 0.00039 0.00022 2.13570 A43 2.05933 0.00024 -0.00127 0.00261 0.00134 2.06067 A44 2.08835 -0.00032 0.00142 -0.00300 -0.00158 2.08677 A45 1.99577 0.00009 -0.00018 0.00041 0.00023 1.99600 A46 2.07988 -0.00019 -0.00177 0.00280 0.00103 2.08091 A47 2.20753 0.00010 0.00195 -0.00321 -0.00126 2.20627 A48 2.04442 -0.00003 0.00046 -0.00083 -0.00038 2.04404 A49 2.11364 0.00000 0.00011 -0.00019 -0.00008 2.11355 A50 2.12513 0.00003 -0.00057 0.00103 0.00046 2.12559 A51 2.06649 -0.00003 0.00065 -0.00117 -0.00052 2.06597 A52 2.12035 -0.00004 0.00043 -0.00081 -0.00038 2.11998 A53 2.09634 0.00007 -0.00108 0.00198 0.00090 2.09724 A54 1.92621 0.00072 0.00163 -0.00189 -0.00025 1.92596 A55 2.14720 -0.00029 -0.00038 0.00032 -0.00006 2.14714 A56 2.20976 -0.00043 -0.00126 0.00157 0.00031 2.21007 A57 1.92742 0.00000 0.00030 -0.00053 -0.00023 1.92719 A58 2.10348 -0.00006 0.00009 -0.00026 -0.00017 2.10331 A59 2.25228 0.00006 -0.00039 0.00079 0.00040 2.25268 A60 2.06733 -0.00007 0.00035 -0.00067 -0.00031 2.06702 A61 2.08422 -0.00005 0.00056 -0.00100 -0.00044 2.08378 A62 2.13163 0.00011 -0.00092 0.00167 0.00076 2.13239 A63 2.12323 0.00019 0.00171 -0.00269 -0.00098 2.12225 A64 2.09140 -0.00014 -0.00156 0.00250 0.00094 2.09234 A65 2.06856 -0.00005 -0.00015 0.00019 0.00004 2.06860 A66 1.99658 0.00073 0.00261 -0.00353 -0.00092 1.99566 A67 2.12719 -0.00034 -0.00109 0.00144 0.00035 2.12754 A68 2.15941 -0.00039 -0.00152 0.00209 0.00057 2.15998 A69 2.11208 0.00003 0.00009 -0.00011 -0.00002 2.11206 A70 2.10016 0.00000 -0.00037 0.00065 0.00028 2.10044 A71 2.07091 -0.00003 0.00028 -0.00053 -0.00025 2.07066 A72 2.11015 0.00005 -0.00040 0.00074 0.00034 2.11048 A73 2.07574 0.00001 -0.00140 0.00242 0.00102 2.07676 A74 2.09730 -0.00006 0.00180 -0.00316 -0.00136 2.09594 A75 2.09374 -0.00001 0.00069 -0.00118 -0.00049 2.09325 A76 2.09893 0.00000 0.00066 -0.00113 -0.00047 2.09847 A77 2.09051 0.00000 -0.00135 0.00231 0.00096 2.09146 A78 2.09522 0.00002 0.00116 -0.00197 -0.00080 2.09441 A79 2.09802 -0.00002 0.00017 -0.00031 -0.00015 2.09788 A80 2.08995 0.00000 -0.00133 0.00228 0.00095 2.09090 A81 2.08662 -0.00004 -0.00139 0.00233 0.00094 2.08756 A82 2.09674 0.00003 0.00052 -0.00085 -0.00033 2.09640 A83 2.09983 0.00001 0.00088 -0.00148 -0.00060 2.09922 A84 3.13996 0.00004 0.00016 0.00032 0.00048 3.14044 A85 3.14075 0.00002 0.00025 -0.00011 0.00014 3.14088 D1 0.00826 0.00003 0.00028 0.00008 0.00037 0.00863 D2 3.11563 0.00004 0.00302 -0.00431 -0.00129 3.11434 D3 -0.00532 -0.00005 -0.00089 0.00067 -0.00022 -0.00554 D4 3.13256 -0.00003 -0.00061 0.00051 -0.00010 3.13246 D5 -2.75438 0.00094 0.00970 -0.00571 0.00398 -2.75039 D6 -0.67231 0.00090 0.00885 -0.00533 0.00352 -0.66879 D7 1.45801 -0.00037 0.00936 -0.00794 0.00142 1.45943 D8 3.13555 0.00004 -0.00018 0.00071 0.00053 3.13609 D9 -0.00344 0.00011 0.00162 -0.00118 0.00045 -0.00298 D10 -1.02399 -0.00028 0.00096 -0.00209 -0.00113 -1.02512 D11 1.06235 0.00034 0.00101 0.00214 0.00315 1.06550 D12 3.11359 0.00021 0.00235 -0.00050 0.00185 3.11545 D13 2.11437 -0.00036 -0.00128 0.00026 -0.00102 2.11335 D14 -2.08248 0.00026 -0.00123 0.00448 0.00325 -2.07922 D15 -0.03123 0.00013 0.00011 0.00185 0.00196 -0.02927 D16 -0.00014 -0.00014 -0.00174 0.00100 -0.00074 -0.00088 D17 -3.13692 -0.00005 -0.00180 0.00225 0.00045 -3.13647 D18 -3.13879 -0.00007 0.00030 -0.00114 -0.00083 -3.13962 D19 0.00762 0.00002 0.00024 0.00011 0.00035 0.00798 D20 -0.00879 -0.00001 0.00041 -0.00081 -0.00040 -0.00919 D21 -3.11383 -0.00001 -0.00254 0.00395 0.00140 -3.11243 D22 0.00464 -0.00003 -0.00115 0.00138 0.00023 0.00488 D23 -3.13435 0.00001 0.00004 0.00015 0.00019 -3.13416 D24 0.00602 -0.00004 -0.00103 0.00099 -0.00004 0.00599 D25 -3.14034 -0.00003 -0.00103 0.00138 0.00035 -3.13999 D26 0.00357 0.00011 0.00103 -0.00036 0.00067 0.00424 D27 3.14013 0.00001 0.00110 -0.00167 -0.00058 3.13955 D28 -0.00615 -0.00004 0.00003 -0.00042 -0.00039 -0.00654 D29 3.14031 -0.00005 0.00003 -0.00081 -0.00078 3.13953 D30 -0.91029 0.00011 0.02054 -0.02540 -0.00486 -0.91514 D31 1.27190 -0.00000 0.01707 -0.02104 -0.00397 1.26793 D32 -2.96804 -0.00003 0.01782 -0.02209 -0.00428 -2.97231 D33 -2.97950 -0.00048 0.02108 -0.02672 -0.00564 -2.98513 D34 -0.79731 -0.00060 0.01760 -0.02235 -0.00475 -0.80206 D35 1.24594 -0.00062 0.01835 -0.02341 -0.00506 1.24088 D36 1.17447 0.00079 0.02141 -0.02461 -0.00320 1.17127 D37 -2.92653 0.00068 0.01793 -0.02024 -0.00231 -2.92883 D38 -0.88328 0.00065 0.01868 -0.02129 -0.00261 -0.88589 D39 1.11686 0.00134 0.02354 0.00807 0.03162 1.14848 D40 -0.96595 0.00054 0.02181 0.00609 0.02789 -0.93805 D41 -3.06058 0.00068 0.02212 0.00595 0.02807 -3.03251 D42 -3.11490 0.00019 0.02162 0.00868 0.03030 -3.08460 D43 1.08548 -0.00060 0.01988 0.00670 0.02658 1.11206 D44 -1.00916 -0.00047 0.02019 0.00656 0.02676 -0.98240 D45 -1.00598 0.00104 0.02191 0.00926 0.03118 -0.97480 D46 -3.08879 0.00025 0.02018 0.00728 0.02746 -3.06133 D47 1.09976 0.00039 0.02049 0.00714 0.02763 1.12739 D48 3.13771 0.00055 0.03976 0.02692 0.06668 -3.07880 D49 0.01346 0.00018 0.03896 0.02029 0.05925 0.07271 D50 1.08485 0.00122 0.04083 0.02585 0.06667 1.15153 D51 -2.03939 0.00084 0.04003 0.01922 0.05925 -1.98014 D52 -1.03561 0.00117 0.04088 0.02653 0.06741 -0.96820 D53 2.12333 0.00080 0.04009 0.01990 0.05999 2.18332 D54 1.13170 -0.00019 -0.00400 0.00404 0.00003 1.13174 D55 -0.97622 -0.00018 -0.00332 0.00292 -0.00039 -0.97661 D56 -3.06088 -0.00019 -0.00442 0.00475 0.00033 -3.06055 D57 -1.08397 0.00006 -0.00022 -0.00072 -0.00094 -1.08491 D58 3.09130 0.00007 0.00047 -0.00183 -0.00136 3.08994 D59 1.00663 0.00006 -0.00063 -0.00001 -0.00064 1.00600 D60 -3.11716 0.00008 -0.00200 0.00239 0.00039 -3.11676 D61 1.05811 0.00009 -0.00131 0.00128 -0.00003 1.05808 D62 -1.02656 0.00008 -0.00242 0.00311 0.00069 -1.02586 D63 1.92623 0.00014 -0.00033 0.00087 0.00054 1.92677 D64 -1.25435 0.00015 0.00282 -0.00419 -0.00138 -1.25572 D65 -2.16077 -0.00013 -0.00399 0.00550 0.00151 -2.15926 D66 0.94184 -0.00012 -0.00084 0.00044 -0.00040 0.94143 D67 -0.11045 -0.00006 -0.00126 0.00133 0.00006 -0.11039 D68 2.99216 -0.00005 0.00188 -0.00374 -0.00185 2.99031 D69 0.00899 0.00042 0.00267 -0.00080 0.00187 0.01085 D70 -3.13030 -0.00015 0.00001 -0.00357 -0.00356 -3.13386 D71 3.13401 0.00078 0.00343 0.00554 0.00897 -3.14021 D72 -0.00528 0.00021 0.00077 0.00277 0.00354 -0.00174 D73 3.13062 0.00010 -0.00030 0.00327 0.00298 3.13360 D74 -0.00388 0.00035 0.00123 0.00425 0.00549 0.00160 D75 0.00512 -0.00025 -0.00104 -0.00287 -0.00391 0.00121 D76 -3.12939 0.00000 0.00049 -0.00189 -0.00140 -3.13078 D77 -3.13710 -0.00060 -0.00264 -0.00362 -0.00626 3.13983 D78 0.00467 -0.00049 -0.00218 -0.00286 -0.00504 -0.00037 D79 0.00224 -0.00004 -0.00005 -0.00092 -0.00098 0.00127 D80 -3.13917 0.00007 0.00040 -0.00016 0.00024 -3.13893 D81 -0.00205 0.00012 0.00059 0.00118 0.00178 -0.00028 D82 3.14105 0.00013 0.00047 0.00140 0.00187 -3.14026 D83 3.13234 -0.00014 -0.00097 0.00021 -0.00076 3.13158 D84 -0.00774 -0.00012 -0.00110 0.00043 -0.00066 -0.00841 D85 0.00174 0.00006 0.00133 -0.00128 0.00005 0.00179 D86 -3.13573 0.00004 0.00102 -0.00110 -0.00009 -3.13582 D87 3.14051 0.00001 0.00003 0.00006 0.00010 3.14061 D88 0.00303 -0.00001 -0.00029 0.00024 -0.00004 0.00299 D89 -3.02102 -0.00003 0.00020 -0.00092 -0.00073 -3.02175 D90 0.12203 -0.00003 0.00005 -0.00072 -0.00067 0.12135 D91 0.12352 0.00002 0.00155 -0.00232 -0.00077 0.12274 D92 -3.01662 0.00002 0.00140 -0.00212 -0.00072 -3.01734 D93 -3.14147 -0.00001 -0.00020 0.00033 0.00014 -3.14134 D94 0.00123 -0.00011 -0.00045 -0.00098 -0.00144 -0.00021 D95 -0.00006 -0.00011 -0.00065 -0.00044 -0.00109 -0.00115 D96 -3.14055 -0.00022 -0.00091 -0.00175 -0.00266 3.13998 D97 3.14141 -0.00004 -0.00007 -0.00047 -0.00054 3.14087 D98 -0.00130 0.00007 0.00019 0.00085 0.00104 -0.00026 D99 -0.00168 -0.00005 0.00006 -0.00069 -0.00064 -0.00231 D100 3.13880 0.00006 0.00032 0.00063 0.00095 3.13975 D101 -3.13499 -0.00000 0.00005 -0.00014 -0.00008 -3.13508 D102 0.01511 -0.00000 0.00057 -0.00100 -0.00043 0.01468 D103 0.00516 -0.00000 0.00019 -0.00033 -0.00014 0.00503 D104 -3.12792 0.00000 0.00071 -0.00120 -0.00048 -3.12841 D105 3.13587 0.00000 -0.00017 0.00030 0.00013 3.13601 D106 -0.00503 0.00001 -0.00029 0.00062 0.00034 -0.00469 D107 -0.00431 -0.00000 -0.00031 0.00050 0.00019 -0.00412 D108 3.13798 0.00001 -0.00043 0.00082 0.00039 3.13837 D109 -0.00258 0.00000 -0.00000 0.00001 0.00001 -0.00256 D110 -3.13987 0.00000 0.00022 -0.00034 -0.00012 -3.13999 D111 3.13065 0.00000 -0.00052 0.00087 0.00035 3.13100 D112 -0.00665 0.00000 -0.00029 0.00052 0.00022 -0.00642 D113 0.00089 0.00000 0.00023 -0.00035 -0.00011 0.00077 D114 -3.13974 -0.00000 -0.00003 0.00006 0.00002 -3.13971 D115 -3.14141 -0.00001 0.00035 -0.00067 -0.00032 3.14146 D116 0.00115 -0.00001 0.00009 -0.00027 -0.00018 0.00097 D117 -0.00095 0.00000 -0.00008 0.00014 0.00007 -0.00089 D118 3.14159 0.00000 0.00022 -0.00033 -0.00011 3.14148 D119 3.13637 -0.00000 -0.00029 0.00049 0.00019 3.13656 D120 -0.00428 0.00000 0.00001 0.00001 0.00002 -0.00426 D121 0.00179 -0.00000 -0.00004 0.00002 -0.00001 0.00177 D122 -3.14075 -0.00001 -0.00034 0.00050 0.00016 -3.14060 D123 -3.14077 0.00000 0.00023 -0.00038 -0.00015 -3.14092 D124 -0.00013 -0.00000 -0.00007 0.00009 0.00002 -0.00011 Item Value Threshold Converged? Maximum Force 0.001962 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.298825 0.001800 NO RMS Displacement 0.047309 0.001200 NO Predicted change in Energy=-2.359868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750806 -1.711435 2.565455 2 9 0 -3.595239 -1.072151 1.768239 3 9 0 -7.051901 -1.205553 -1.400820 4 8 0 -0.914340 0.291697 -1.305229 5 7 0 -2.139105 2.082085 0.707359 6 7 0 1.559607 -1.016596 0.228303 7 7 0 -1.814920 2.816468 -0.391532 8 7 0 -3.468626 3.825297 0.760116 9 7 0 8.698507 0.933603 -1.627212 10 6 0 -1.583501 -0.201414 -0.158616 11 6 0 -0.887897 -1.556079 0.241479 12 6 0 -1.445459 0.831754 0.994402 13 6 0 -3.069972 -0.470085 -0.479041 14 6 0 -0.808846 -2.525583 -0.951447 15 6 0 0.482580 -1.373916 0.853378 16 6 0 -3.996836 -0.892001 0.474443 17 6 0 -3.562329 -0.308259 -1.779016 18 6 0 2.667706 -0.972183 1.054238 19 6 0 -5.330661 -1.145704 0.201966 20 6 0 -4.893723 -0.550061 -2.107335 21 6 0 -3.128379 2.704324 1.377513 22 6 0 2.415799 -1.316927 2.358556 23 6 0 -5.753514 -0.965468 -1.104885 24 6 0 3.970097 -0.572405 0.490628 25 6 0 -2.642363 3.847686 -0.316837 26 6 0 5.152587 -0.646056 1.245515 27 6 0 4.046228 -0.102863 -0.830922 28 6 0 6.369181 -0.259880 0.706100 29 6 0 5.259190 0.285201 -1.380747 30 6 0 6.431967 0.210736 -0.615249 31 6 0 7.684374 0.610082 -1.175298 32 1 0 -1.518537 -2.007270 1.009618 33 1 0 -0.387508 1.055288 1.134364 34 1 0 -1.851835 0.442913 1.925454 35 1 0 -0.165804 -2.120818 -1.731423 36 1 0 -1.800739 -2.706109 -1.369556 37 1 0 -0.397969 -3.482194 -0.622051 38 1 0 -1.064317 1.252747 -1.361458 39 1 0 -2.871938 0.007931 -2.548866 40 1 0 -6.008323 -1.469130 0.980700 41 1 0 -5.258718 -0.421344 -3.118131 42 1 0 -3.554962 2.316786 2.289749 43 1 0 3.096070 -1.358272 3.194038 44 1 0 -2.642923 4.633192 -1.056921 45 1 0 5.129830 -1.015170 2.263318 46 1 0 3.140934 -0.045904 -1.419930 47 1 0 7.273175 -0.323292 1.298869 48 1 0 5.304147 0.647148 -2.400495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464565 0.000000 3 F 8.767524 4.691401 0.000000 4 O 4.665558 4.300407 6.318271 0.000000 5 N 5.118095 3.632492 6.276029 2.959062 0.000000 6 N 2.568898 5.380235 8.766289 3.191201 4.848896 7 N 5.985701 4.791190 6.679916 2.832023 1.360872 8 N 7.191540 5.001734 6.543619 4.824558 2.192988 9 N 9.366997 12.910783 15.896622 9.639634 11.145540 10 C 3.892263 2.918569 5.696908 1.416211 2.504591 11 C 2.847867 3.145613 6.388659 2.409830 3.875411 12 C 3.709392 2.974093 6.428056 2.421168 1.458379 13 C 5.040659 2.385090 4.152872 2.430977 2.964394 14 C 3.932423 4.156096 6.396886 2.841365 5.074626 15 C 1.765523 4.190064 7.866267 3.063533 4.340334 16 C 5.252038 1.366617 3.598381 3.751020 3.514342 17 C 6.280641 3.628723 3.622883 2.756132 3.731135 18 C 2.550447 6.304306 10.027589 4.471636 5.705639 19 C 6.549073 2.338869 2.352695 4.882791 4.567283 20 C 7.419195 4.120523 2.363592 4.145771 4.736941 21 C 5.996516 3.825230 6.196797 4.233184 1.347201 22 C 1.723556 6.044912 10.187377 5.205845 5.918352 23 C 7.505600 3.595049 1.353154 5.003820 5.063177 24 C 3.995764 7.688715 11.201022 5.275367 6.664506 25 C 7.122150 5.427735 6.793693 4.075296 2.102282 26 C 4.717304 8.773782 12.500626 6.647803 7.803919 27 C 4.998268 8.129402 11.167326 4.998788 6.737852 28 C 6.093468 10.053735 13.618328 7.576236 8.824723 29 C 6.315425 9.495232 12.401037 6.173995 7.894539 30 C 6.788756 10.386128 13.580783 7.379082 8.872120 31 C 8.213223 11.778114 14.849417 8.605587 10.109991 32 H 2.767320 2.400551 6.088603 3.317954 4.147203 33 H 3.316403 3.900940 7.480153 2.610026 2.074786 34 H 3.438685 2.315079 6.389226 3.367354 2.062321 35 H 4.412587 5.010824 6.954520 2.561674 5.244613 36 H 4.794170 3.966838 5.461442 3.126768 5.230189 37 H 3.823018 4.663081 7.075619 3.869835 5.979974 38 H 5.244205 4.648195 6.472707 0.974306 2.474464 39 H 6.498982 4.508563 4.501404 2.336525 3.929652 40 H 6.946652 2.569199 2.613458 5.854455 5.258963 41 H 8.371491 5.202627 2.603775 4.761162 5.534756 42 H 5.902729 3.429066 6.185124 4.898749 2.136281 43 H 2.453590 6.847509 11.140797 6.248934 6.739932 44 H 8.055637 6.437342 7.324499 4.679555 3.142397 45 H 4.444314 8.739289 12.722292 7.139637 8.053038 46 H 4.936598 7.522874 10.258608 4.070919 6.077213 47 H 6.787672 10.904289 14.603921 8.613648 9.732766 48 H 7.138381 9.976643 12.534104 6.324202 8.192668 6 7 8 9 10 6 N 0.000000 7 N 5.144318 0.000000 8 N 7.000706 2.253613 0.000000 9 N 7.629555 10.751941 12.731864 0.000000 10 C 3.270070 3.035690 4.540062 10.448193 0.000000 11 C 2.506291 4.514337 5.990689 10.079170 1.574503 12 C 3.610225 2.448755 3.620690 10.477752 1.554330 13 C 4.715084 3.519126 4.488290 11.907382 1.544167 14 C 3.046051 5.464723 7.094896 10.139645 2.574963 15 C 1.295524 4.938382 6.530891 8.887037 2.582167 16 C 5.563288 4.389010 4.755367 12.996981 2.588795 17 C 5.546647 3.839592 4.852036 12.324502 2.559857 18 C 1.382760 6.044672 7.794671 6.869698 4.487523 19 C 6.891528 5.330242 5.337561 14.299894 3.881097 20 C 6.878832 4.874066 5.421894 13.681392 3.857023 21 C 6.094518 2.206189 1.324209 12.330412 3.631756 22 C 2.315436 6.522800 7.976462 7.773266 4.855402 23 C 7.433825 5.506763 5.625867 14.585617 4.343756 24 C 2.465072 6.762328 8.645635 5.395477 5.603713 25 C 6.450967 1.324256 1.357586 11.782373 4.188249 26 C 3.752536 7.950795 9.723884 4.829227 6.895228 27 C 2.853095 6.562668 8.627565 4.832395 5.670587 28 C 4.892127 8.811822 10.652419 3.506352 7.999769 29 C 4.239178 7.578185 9.658693 3.508571 6.967985 30 C 5.094881 8.651648 10.629130 2.585307 8.039036 31 C 6.490681 9.783609 11.767448 1.156442 9.358721 32 H 3.326689 5.031849 6.154993 10.953976 2.151769 33 H 2.984109 2.732694 4.160084 9.497199 2.163677 34 H 4.080249 3.317159 3.925882 11.143246 2.197842 35 H 2.834938 5.375098 7.243803 9.376372 2.857919 36 H 4.086507 5.608528 7.069414 11.115218 2.790532 37 H 3.261040 6.460188 8.046039 10.161471 3.519059 38 H 3.816050 1.987306 4.110935 9.771654 1.957284 39 H 5.329252 3.695844 5.087012 11.643948 2.723452 40 H 7.618691 6.150935 5.876196 15.128291 4.741750 41 H 7.618564 5.456878 6.023222 14.101875 4.723804 42 H 6.443587 3.235227 2.150079 12.938442 4.027714 43 H 3.357535 7.375810 8.711406 7.738504 5.871711 44 H 7.157735 2.104476 2.153161 11.943209 5.030183 45 H 4.109474 8.364163 9.981141 5.627557 7.183090 46 H 2.481836 5.814745 7.963987 5.647036 4.892380 47 H 5.854199 9.762633 11.527677 3.489026 8.976627 48 H 4.868285 7.708631 9.851479 3.493094 7.292858 11 12 13 14 15 11 C 0.000000 12 C 2.565057 0.000000 13 C 2.541650 2.550463 0.000000 14 C 1.539240 3.932342 3.092075 0.000000 15 C 1.511890 2.932951 3.900368 2.500303 0.000000 16 C 3.187597 3.122693 1.395070 3.855520 4.521173 17 C 3.576596 3.670506 1.399478 3.630849 4.942308 18 C 3.693755 4.491758 5.960201 4.303747 2.230809 19 C 4.461852 4.430924 2.455798 4.866337 5.854074 20 C 4.751383 4.839495 2.446182 4.682412 6.192672 21 C 4.945844 2.546667 3.677917 6.177072 5.472274 22 C 3.931109 4.624614 6.234002 4.776537 2.450744 23 C 5.082888 5.118238 2.799729 5.187219 6.549084 24 C 4.962842 5.617267 7.107271 5.360297 3.596774 25 C 5.708813 3.499682 4.341925 6.662062 6.196757 26 C 6.190612 6.766180 8.403305 6.625553 4.742628 27 C 5.254281 5.862076 7.134352 5.427324 4.141501 28 C 7.386554 7.895782 9.515585 7.707461 5.992899 29 C 6.618807 7.133889 8.411806 6.701185 5.528109 30 C 7.578656 8.064147 9.527272 7.747893 6.329549 31 C 8.954515 9.386723 10.830858 9.056340 7.740646 32 H 1.091475 2.840005 2.643103 2.148973 2.104760 33 H 2.804795 1.090328 3.482162 4.165426 2.595580 34 H 2.785843 1.087748 2.845877 4.263373 3.146380 35 H 2.175475 4.217265 3.567573 1.088899 2.767573 36 H 2.179744 4.269777 2.720987 1.091447 3.453943 37 H 2.166941 4.724437 4.029001 1.091983 2.719760 38 H 3.238832 2.423341 2.787375 3.809088 3.767989 39 H 3.764117 3.907465 2.133517 3.636865 4.973687 40 H 5.174241 5.110184 3.429699 5.646578 6.492850 41 H 5.628382 5.746663 3.428963 5.378076 7.045764 42 H 5.129106 2.886737 3.958291 6.441665 5.655633 43 H 4.962733 5.500917 7.231905 5.813435 3.508456 44 H 6.563005 4.482497 5.153616 7.390739 7.035862 45 H 6.371299 6.946632 8.663394 6.919822 4.869657 46 H 4.612200 5.256832 6.296075 4.687115 3.741442 47 H 8.321114 8.800080 10.495866 8.673700 6.885816 48 H 7.083477 7.557551 8.664068 7.038086 6.157913 16 17 18 19 20 16 C 0.000000 17 C 2.368043 0.000000 18 C 6.690196 6.876151 0.000000 19 C 1.384810 2.784350 8.045518 0.000000 20 C 2.754434 1.392434 8.206640 2.424578 0.000000 21 C 3.808320 4.384933 6.871377 4.588536 5.084449 22 C 6.697188 7.339954 1.372426 8.042875 8.600080 23 C 2.363386 2.384884 8.693608 1.385334 1.384453 24 C 7.973357 7.871372 1.474347 9.322880 9.236732 25 C 4.992529 4.500686 7.301220 5.694738 5.254967 26 C 9.185150 9.231016 2.513479 10.546902 10.591466 27 C 8.186427 7.670150 2.491960 9.491071 9.041678 28 C 10.387856 10.237823 3.785431 11.744153 11.612606 29 C 9.513231 8.850424 3.771731 10.802658 10.213091 30 C 10.543404 10.075200 4.284406 11.868748 11.448859 31 C 11.892374 11.300272 5.713260 13.204952 12.665825 32 H 2.769875 3.852299 4.312543 3.990851 4.819827 33 H 4.153875 4.519572 3.667614 5.490764 5.778558 34 H 2.913495 4.148872 4.815368 4.194799 5.148054 35 H 4.588316 3.850197 4.136188 5.600410 4.996179 36 H 3.393252 3.003421 5.371060 4.167121 3.841797 37 H 4.567630 4.628780 4.302147 5.519931 5.569136 38 H 4.070643 2.975089 4.971307 5.137952 4.297766 39 H 3.348980 1.081335 6.680617 3.865652 2.143342 40 H 2.153011 3.866076 8.690561 1.081784 3.409249 41 H 3.836724 2.164199 8.974424 3.398959 1.082358 42 H 3.713072 4.842083 7.146006 4.415969 5.417143 43 H 7.610711 8.376638 2.216146 8.944689 9.622606 44 H 5.891172 5.077860 8.004999 6.496489 5.747658 45 H 9.301144 9.612170 2.743315 10.662461 10.944887 46 H 7.433189 6.717999 2.683923 8.695288 8.079753 47 H 11.314427 11.264180 4.657386 12.678180 12.636734 48 H 9.856091 8.939431 4.637697 11.094425 10.272088 21 22 23 24 25 21 C 0.000000 22 C 6.918874 0.000000 23 C 5.149855 8.880125 0.000000 24 C 7.868410 2.541518 9.861480 0.000000 25 C 2.101026 7.708175 5.785044 7.994613 0.000000 26 C 8.934029 3.029677 11.161069 1.404835 9.132136 27 C 8.014516 3.782198 9.841448 1.404550 7.785138 28 C 9.972008 4.413297 12.277510 2.428931 9.956225 29 C 9.154861 4.963273 11.086927 2.428846 8.732568 30 C 10.079151 5.225598 12.251904 2.810173 9.780589 31 C 11.305676 6.630186 13.530120 4.239037 10.856359 32 H 4.992600 4.216065 4.846804 5.696779 6.107616 33 H 3.207930 3.870992 6.155625 4.696009 3.871414 34 H 2.654013 4.636520 5.137080 6.081488 4.152744 35 H 6.459437 4.902942 5.740200 4.943761 6.614940 36 H 6.211425 5.797227 4.327160 6.427716 6.690947 37 H 7.051695 4.635697 5.937079 5.365159 7.671871 38 H 3.724163 5.705518 5.193734 5.666280 3.211724 39 H 4.769985 7.334727 3.366908 7.509246 4.447289 40 H 5.086182 8.537417 2.160617 10.030611 6.425093 41 H 5.875284 9.470712 2.143375 9.910449 5.737350 42 H 1.079043 6.989892 5.208682 8.258981 3.157655 43 H 7.651680 1.078196 9.846328 2.947869 8.506342 44 H 3.143671 8.524088 6.404925 8.557172 1.079233 45 H 9.100401 2.732415 11.392737 2.164128 9.524261 46 H 7.395521 4.051948 8.947406 2.148243 7.058568 47 H 10.833512 5.069946 13.262167 3.409638 10.877751 48 H 9.466405 5.903281 11.249489 3.409633 8.816581 26 27 28 29 30 26 C 0.000000 27 C 2.414680 0.000000 28 C 1.385713 2.789839 0.000000 29 C 2.788522 1.387148 2.425720 0.000000 30 C 2.415232 2.415907 1.404059 1.402475 0.000000 31 C 3.721312 3.723303 2.454836 2.455457 1.428865 32 H 6.812668 6.162869 8.084651 7.543663 8.412505 33 H 5.796515 4.986149 6.896805 6.229287 7.090814 34 H 7.121103 6.533195 8.340615 7.843629 8.667782 35 H 6.270755 4.756496 7.218769 5.944952 7.086082 36 H 7.709161 6.422931 8.777242 7.667507 8.766665 37 H 6.506931 5.586984 7.611939 6.839030 7.764393 38 H 7.003689 5.313833 7.862552 6.397130 7.605057 39 H 8.900452 7.129140 9.801266 8.219285 9.504875 40 H 11.194351 10.307408 12.439465 11.645212 12.654241 41 H 11.291022 9.587220 12.241685 10.683825 11.972304 42 H 9.256904 8.565709 10.374766 9.761616 10.611936 43 H 2.921174 4.321938 4.255533 5.320596 5.301005 44 H 9.692350 8.199149 10.405211 9.025148 10.104792 45 H 1.082906 3.403060 2.128704 3.871292 3.388886 46 H 3.392864 1.081541 3.871352 2.144336 3.397686 47 H 2.145674 3.872697 1.082867 3.406866 2.157930 48 H 3.871529 2.146727 3.407041 1.083012 2.156279 31 32 33 34 35 31 C 0.000000 32 H 9.814171 0.000000 33 H 8.407617 3.267116 0.000000 34 H 10.029052 2.636900 1.773438 0.000000 35 H 8.330208 3.058772 4.283636 4.773695 0.000000 36 H 10.049986 2.495693 4.734443 4.558074 1.773846 37 H 9.076181 2.468485 4.865578 4.899997 1.771427 38 H 8.774239 4.056603 2.593490 3.475601 3.510718 39 H 10.662317 4.307614 4.564596 4.609703 3.538778 40 H 14.016468 4.522014 6.163591 4.671708 6.474206 41 H 13.128674 5.791583 6.632711 6.147483 5.545174 42 H 11.884530 4.948053 3.599869 2.558271 6.881028 43 H 6.634609 5.146599 4.711989 5.416211 5.956632 44 H 11.083884 7.044897 4.763405 5.203731 7.225491 45 H 4.581617 6.837895 6.000196 7.140295 6.724890 46 H 4.597065 5.608951 4.492989 6.029783 3.916224 47 H 2.676148 8.956207 7.785474 9.178535 8.231171 48 H 2.677305 8.076126 6.712432 8.364427 6.166818 36 37 38 39 40 36 H 0.000000 37 H 1.768852 0.000000 38 H 4.026776 4.838430 0.000000 39 H 3.147102 4.691920 2.495396 0.000000 40 H 4.975699 6.172302 6.110442 4.947368 0.000000 41 H 4.498364 6.263074 4.845770 2.490995 4.296531 42 H 6.457344 7.216187 4.546075 5.404585 4.697420 43 H 6.828015 5.593021 6.699162 8.394318 9.370225 44 H 7.394076 8.431395 3.743281 4.865325 7.260589 45 H 8.005613 6.705827 7.526613 9.393197 11.220947 46 H 5.612429 4.996852 4.401597 6.118172 9.565433 47 H 9.753678 8.515577 8.892413 10.855326 13.334631 48 H 7.923798 7.261436 6.481025 8.202377 11.995128 41 42 43 44 45 41 H 0.000000 42 H 6.296453 0.000000 43 H 10.513030 7.652451 0.000000 44 H 6.053041 4.171062 9.322249 0.000000 45 H 11.714716 9.302056 2.262772 10.165809 0.000000 46 H 8.577821 8.011183 4.797189 7.448404 4.296685 47 H 13.287884 11.189299 4.702240 11.333379 2.450058 48 H 10.640996 10.162179 6.340040 8.991644 4.954275 46 47 48 46 H 0.000000 47 H 4.954213 0.000000 48 H 2.474130 4.301641 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2699413 0.0617034 0.0587522 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3073.8784622183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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 off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.96D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-11098.chk" B after Tr= -0.003173 0.009749 0.002032 Rot= 1.000000 -0.000448 -0.000058 0.000481 Ang= -0.08 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42593472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1679. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1637 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1679. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1639 725. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81322823 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000168834 -0.000041914 0.000035327 2 9 0.000050179 -0.000268658 -0.000058183 3 9 -0.000117043 -0.000049421 -0.000003067 4 8 0.000072034 -0.000209134 0.000117290 5 7 0.000251868 0.000444507 -0.000539805 6 7 0.000282023 0.000145373 0.000042447 7 7 0.000600598 -0.000780381 -0.000629684 8 7 -0.000694156 0.000526543 0.000448885 9 7 -0.000141610 -0.000050237 0.000061082 10 6 -0.000051495 -0.000005848 0.000087701 11 6 -0.000134787 0.000486960 -0.000360981 12 6 0.000320486 -0.000117040 -0.000103108 13 6 -0.000090279 0.000314758 -0.000007174 14 6 0.000039013 0.000101575 0.000068520 15 6 0.000242736 0.000214977 0.000031899 16 6 0.000136239 0.000019308 -0.000006572 17 6 0.000203043 -0.000114876 0.000193243 18 6 -0.000203216 -0.000092165 -0.000388902 19 6 -0.000215277 -0.000039203 -0.000153186 20 6 -0.000209702 -0.000070325 0.000049471 21 6 0.000140445 0.000738439 -0.000909768 22 6 -0.000165628 0.000007860 0.000140541 23 6 0.000217032 0.000072946 0.000051271 24 6 -0.000089015 0.000073687 -0.000215698 25 6 -0.000171704 -0.001184744 0.001436492 26 6 -0.000117239 0.000058175 -0.000190860 27 6 -0.000178722 -0.000237587 0.000483648 28 6 -0.000124635 0.000076308 -0.000257505 29 6 0.000192820 -0.000046389 0.000284943 30 6 0.000038662 -0.000007629 0.000050090 31 6 0.000372662 0.000114651 -0.000154636 32 1 -0.000380696 -0.000060372 0.000238599 33 1 0.000138787 -0.000061924 -0.000064128 34 1 0.000043912 0.000013303 0.000000677 35 1 0.000070694 0.000084071 -0.000032680 36 1 0.000036010 -0.000020141 0.000022630 37 1 0.000090798 -0.000027836 -0.000033134 38 1 -0.000082671 -0.000113154 0.000195060 39 1 0.000092392 0.000022595 0.000004564 40 1 0.000022787 0.000020566 -0.000049189 41 1 0.000015924 0.000002237 0.000069366 42 1 -0.000115029 0.000115556 -0.000026988 43 1 -0.000096032 0.000025381 -0.000026956 44 1 -0.000022600 -0.000052824 0.000118458 45 1 -0.000011850 -0.000018441 0.000002799 46 1 -0.000193481 -0.000032371 0.000018056 47 1 0.000039605 0.000035670 -0.000094094 48 1 0.000064950 -0.000012835 0.000053239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436492 RMS 0.000271932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001281653 RMS 0.000226179 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.74D-04 DEPred=-2.36D-04 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 2.5227D-01 5.3693D-01 Trust test= 7.37D-01 RLast= 1.79D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00225 0.00250 0.00306 0.00618 0.00759 Eigenvalues --- 0.00926 0.01107 0.01170 0.01394 0.01570 Eigenvalues --- 0.01603 0.01645 0.01695 0.01696 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02136 0.02141 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02209 0.02227 0.02237 Eigenvalues --- 0.02279 0.02284 0.02287 0.02336 0.02440 Eigenvalues --- 0.02490 0.02522 0.02596 0.03602 0.04568 Eigenvalues --- 0.04799 0.05016 0.05392 0.05492 0.05629 Eigenvalues --- 0.05852 0.06357 0.06911 0.09379 0.12820 Eigenvalues --- 0.14501 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16089 0.16934 Eigenvalues --- 0.17101 0.18332 0.19371 0.21840 0.22134 Eigenvalues --- 0.22493 0.22588 0.23242 0.23639 0.23869 Eigenvalues --- 0.23926 0.24407 0.24623 0.24756 0.24991 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25324 0.26031 0.27212 0.28198 0.28365 Eigenvalues --- 0.28597 0.29831 0.31456 0.32078 0.34566 Eigenvalues --- 0.34614 0.34717 0.34792 0.34973 0.35137 Eigenvalues --- 0.35303 0.35569 0.35624 0.35636 0.35722 Eigenvalues --- 0.35782 0.35799 0.35819 0.36071 0.36130 Eigenvalues --- 0.36246 0.37230 0.40952 0.41405 0.42053 Eigenvalues --- 0.42376 0.42753 0.43174 0.44982 0.45233 Eigenvalues --- 0.46351 0.46434 0.46609 0.47059 0.47389 Eigenvalues --- 0.47637 0.47999 0.48204 0.48833 0.50782 Eigenvalues --- 0.51168 0.52282 0.52658 0.54125 0.58083 Eigenvalues --- 0.60778 0.65372 1.30197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.80377460D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.27545 0.17904 0.54551 Iteration 1 RMS(Cart)= 0.02444778 RMS(Int)= 0.00011013 Iteration 2 RMS(Cart)= 0.00020354 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33635 -0.00009 0.00135 -0.00160 -0.00025 3.33611 R2 3.25705 -0.00004 0.00137 -0.00150 -0.00013 3.25692 R3 2.58253 -0.00001 0.00065 -0.00071 -0.00006 2.58247 R4 2.55709 0.00012 -0.00288 0.00321 0.00033 2.55742 R5 2.67625 -0.00037 -0.00229 0.00198 -0.00031 2.67594 R6 1.84117 -0.00011 -0.00024 0.00021 -0.00003 1.84114 R7 2.57168 -0.00083 -0.00119 0.00050 -0.00069 2.57098 R8 2.75594 -0.00014 -0.00109 0.00110 0.00001 2.75594 R9 2.54584 0.00042 0.00199 -0.00171 0.00027 2.54611 R10 2.44819 -0.00018 -0.00151 0.00147 -0.00004 2.44815 R11 2.61304 -0.00053 -0.00129 0.00080 -0.00049 2.61255 R12 2.50248 0.00024 0.00068 -0.00050 0.00018 2.50266 R13 2.50239 -0.00080 -0.00246 0.00194 -0.00052 2.50187 R14 2.56547 -0.00023 -0.00109 0.00088 -0.00021 2.56525 R15 2.18536 -0.00016 -0.00045 0.00042 -0.00003 2.18533 R16 2.97538 -0.00095 -0.00071 -0.00113 -0.00184 2.97354 R17 2.93726 -0.00040 -0.00066 -0.00002 -0.00068 2.93658 R18 2.91805 -0.00010 -0.00051 0.00043 -0.00008 2.91797 R19 2.90874 -0.00009 -0.00038 0.00025 -0.00013 2.90861 R20 2.85706 -0.00026 -0.00077 0.00038 -0.00039 2.85666 R21 2.06259 0.00041 0.00113 -0.00072 0.00040 2.06299 R22 2.06042 0.00011 0.00029 -0.00015 0.00015 2.06057 R23 2.05555 -0.00002 0.00030 -0.00026 0.00004 2.05559 R24 2.63630 -0.00001 -0.00044 0.00049 0.00004 2.63634 R25 2.64463 -0.00025 -0.00044 0.00020 -0.00024 2.64439 R26 2.05772 0.00010 -0.00011 0.00027 0.00016 2.05788 R27 2.06254 -0.00004 0.00016 -0.00022 -0.00006 2.06247 R28 2.06355 0.00005 0.00018 -0.00012 0.00006 2.06361 R29 2.61691 0.00015 0.00006 0.00011 0.00017 2.61708 R30 2.63132 0.00014 -0.00011 0.00028 0.00017 2.63148 R31 2.04343 0.00006 0.00029 -0.00024 0.00005 2.04348 R32 2.59351 0.00023 0.00022 0.00002 0.00024 2.59375 R33 2.78611 -0.00016 -0.00025 0.00003 -0.00023 2.78588 R34 2.61790 -0.00017 0.00026 -0.00047 -0.00021 2.61770 R35 2.04428 -0.00006 -0.00012 0.00005 -0.00007 2.04420 R36 2.61624 -0.00013 0.00027 -0.00044 -0.00017 2.61607 R37 2.04536 -0.00007 -0.00008 -0.00002 -0.00010 2.04526 R38 2.03910 -0.00002 0.00026 -0.00031 -0.00005 2.03905 R39 2.03750 -0.00008 -0.00016 0.00005 -0.00011 2.03739 R40 2.65475 -0.00012 -0.00093 0.00086 -0.00007 2.65468 R41 2.65421 -0.00056 -0.00107 0.00049 -0.00059 2.65363 R42 2.03946 -0.00012 -0.00015 -0.00002 -0.00017 2.03929 R43 2.61862 0.00018 0.00023 -0.00005 0.00018 2.61880 R44 2.04640 0.00001 0.00042 -0.00044 -0.00002 2.04638 R45 2.62133 0.00026 0.00031 -0.00005 0.00026 2.62159 R46 2.04382 0.00015 0.00047 -0.00028 0.00019 2.04400 R47 2.65329 -0.00028 -0.00075 0.00049 -0.00026 2.65303 R48 2.04632 -0.00002 0.00012 -0.00016 -0.00004 2.04628 R49 2.65029 -0.00016 -0.00054 0.00039 -0.00015 2.65015 R50 2.04660 -0.00005 0.00010 -0.00018 -0.00009 2.04651 R51 2.70016 0.00026 0.00103 -0.00077 0.00025 2.70042 A1 1.55739 -0.00025 -0.00130 0.00096 -0.00035 1.55704 A2 1.89383 -0.00039 -0.00036 -0.00059 -0.00095 1.89288 A3 2.10399 -0.00035 -0.00099 0.00068 -0.00031 2.10368 A4 1.90431 0.00023 -0.00037 0.00075 0.00037 1.90468 A5 2.27489 0.00012 0.00135 -0.00142 -0.00007 2.27482 A6 1.96804 -0.00012 0.00060 -0.00101 -0.00041 1.96763 A7 1.79859 -0.00099 -0.00207 0.00015 -0.00192 1.79667 A8 1.80024 -0.00108 -0.00227 -0.00013 -0.00240 1.79784 A9 1.87189 0.00012 -0.00037 -0.00063 -0.00100 1.87089 A10 1.90412 -0.00022 -0.00077 -0.00002 -0.00080 1.90333 A11 1.92562 -0.00002 0.00043 0.00028 0.00071 1.92633 A12 1.92214 -0.00024 0.00017 -0.00114 -0.00097 1.92117 A13 1.90532 -0.00006 -0.00131 0.00228 0.00098 1.90629 A14 1.93379 0.00041 0.00178 -0.00077 0.00101 1.93480 A15 1.94730 0.00025 -0.00146 0.00180 0.00035 1.94764 A16 1.98193 -0.00036 -0.00180 0.00013 -0.00167 1.98027 A17 1.85379 -0.00005 0.00058 -0.00045 0.00012 1.85391 A18 1.92091 0.00001 -0.00092 0.00064 -0.00027 1.92063 A19 1.89097 0.00004 0.00279 -0.00147 0.00132 1.89228 A20 1.86369 0.00011 0.00125 -0.00093 0.00032 1.86400 A21 1.96236 -0.00048 -0.00069 -0.00015 -0.00084 1.96152 A22 1.88704 0.00020 0.00080 -0.00029 0.00051 1.88756 A23 1.87261 0.00016 0.00111 -0.00099 0.00013 1.87274 A24 1.89407 -0.00007 -0.00254 0.00206 -0.00048 1.89359 A25 1.94352 0.00025 0.00044 0.00015 0.00059 1.94411 A26 1.90277 -0.00005 0.00098 -0.00086 0.00012 1.90290 A27 2.15359 0.00019 0.00058 -0.00033 0.00025 2.15384 A28 2.10750 -0.00019 -0.00077 0.00053 -0.00023 2.10726 A29 2.02206 0.00000 0.00013 -0.00017 -0.00004 2.02202 A30 1.92979 -0.00011 -0.00298 0.00276 -0.00022 1.92958 A31 1.93306 0.00004 0.00032 -0.00013 0.00018 1.93325 A32 1.91486 0.00006 0.00093 -0.00080 0.00013 1.91500 A33 1.90050 0.00004 0.00066 -0.00065 0.00002 1.90052 A34 1.89600 -0.00001 0.00055 -0.00078 -0.00023 1.89577 A35 1.88873 -0.00001 0.00060 -0.00048 0.00012 1.88885 A36 1.97611 0.00030 0.00059 -0.00005 0.00055 1.97666 A37 2.10267 -0.00019 0.00072 -0.00114 -0.00042 2.10226 A38 2.20377 -0.00011 -0.00119 0.00110 -0.00009 2.20368 A39 2.08481 0.00003 -0.00027 0.00034 0.00007 2.08488 A40 2.03216 -0.00000 0.00037 -0.00042 -0.00005 2.03211 A41 2.16621 -0.00003 -0.00010 0.00008 -0.00002 2.16619 A42 2.13570 0.00001 -0.00031 0.00036 0.00004 2.13574 A43 2.06067 -0.00008 -0.00213 0.00211 -0.00002 2.06066 A44 2.08677 0.00007 0.00245 -0.00247 -0.00002 2.08675 A45 1.99600 0.00004 -0.00033 0.00044 0.00011 1.99611 A46 2.08091 -0.00047 -0.00236 0.00153 -0.00083 2.08008 A47 2.20627 0.00043 0.00269 -0.00198 0.00071 2.20699 A48 2.04404 0.00001 0.00069 -0.00071 -0.00002 2.04402 A49 2.11355 0.00001 0.00016 -0.00013 0.00003 2.11358 A50 2.12559 -0.00002 -0.00085 0.00085 -0.00000 2.12559 A51 2.06597 0.00002 0.00097 -0.00100 -0.00003 2.06594 A52 2.11998 -0.00001 0.00067 -0.00072 -0.00005 2.11992 A53 2.09724 -0.00002 -0.00164 0.00172 0.00008 2.09732 A54 1.92596 0.00057 0.00168 -0.00043 0.00124 1.92720 A55 2.14714 -0.00012 -0.00030 0.00017 -0.00013 2.14701 A56 2.21007 -0.00045 -0.00137 0.00025 -0.00112 2.20896 A57 1.92719 0.00003 0.00044 -0.00035 0.00010 1.92728 A58 2.10331 -0.00006 0.00021 -0.00045 -0.00024 2.10307 A59 2.25268 0.00004 -0.00065 0.00080 0.00015 2.25283 A60 2.06702 -0.00003 0.00055 -0.00065 -0.00010 2.06692 A61 2.08378 0.00004 0.00083 -0.00080 0.00003 2.08381 A62 2.13239 -0.00001 -0.00138 0.00145 0.00006 2.13245 A63 2.12225 0.00047 0.00227 -0.00142 0.00085 2.12310 A64 2.09234 -0.00039 -0.00210 0.00144 -0.00066 2.09168 A65 2.06860 -0.00008 -0.00017 -0.00002 -0.00019 2.06841 A66 1.99566 0.00128 0.00305 -0.00033 0.00272 1.99837 A67 2.12754 -0.00059 -0.00125 0.00004 -0.00121 2.12633 A68 2.15998 -0.00069 -0.00180 0.00029 -0.00150 2.15848 A69 2.11206 0.00005 0.00010 0.00001 0.00011 2.11216 A70 2.10044 -0.00004 -0.00054 0.00048 -0.00007 2.10037 A71 2.07066 -0.00001 0.00044 -0.00048 -0.00004 2.07062 A72 2.11048 0.00001 -0.00061 0.00064 0.00003 2.11051 A73 2.07676 -0.00013 -0.00202 0.00175 -0.00027 2.07649 A74 2.09594 0.00013 0.00263 -0.00239 0.00025 2.09618 A75 2.09325 0.00011 0.00098 -0.00079 0.00019 2.09344 A76 2.09847 0.00005 0.00094 -0.00079 0.00015 2.09862 A77 2.09146 -0.00016 -0.00193 0.00158 -0.00035 2.09112 A78 2.09441 0.00020 0.00165 -0.00132 0.00033 2.09474 A79 2.09788 -0.00003 0.00026 -0.00028 -0.00002 2.09786 A80 2.09090 -0.00017 -0.00190 0.00159 -0.00031 2.09059 A81 2.08756 -0.00029 -0.00195 0.00149 -0.00046 2.08710 A82 2.09640 0.00013 0.00071 -0.00050 0.00022 2.09662 A83 2.09922 0.00016 0.00124 -0.00099 0.00025 2.09947 A84 3.14044 -0.00000 -0.00020 0.00032 0.00012 3.14057 A85 3.14088 0.00001 0.00013 0.00023 0.00036 3.14125 D1 0.00863 0.00002 -0.00001 0.00045 0.00044 0.00907 D2 3.11434 0.00005 0.00370 -0.00197 0.00173 3.11606 D3 -0.00554 -0.00004 -0.00065 -0.00050 -0.00115 -0.00670 D4 3.13246 -0.00002 -0.00048 -0.00022 -0.00071 3.13176 D5 -2.75039 0.00012 0.00597 -0.00298 0.00299 -2.74740 D6 -0.66879 -0.00022 0.00553 -0.00470 0.00083 -0.66797 D7 1.45943 0.00013 0.00752 -0.00550 0.00201 1.46145 D8 3.13609 0.00003 -0.00055 0.00104 0.00049 3.13657 D9 -0.00298 0.00009 0.00116 0.00111 0.00227 -0.00072 D10 -1.02512 0.00023 0.00169 0.00388 0.00557 -1.01955 D11 1.06550 -0.00002 -0.00136 0.00615 0.00479 1.07029 D12 3.11545 0.00011 0.00080 0.00447 0.00527 3.12072 D13 2.11335 0.00016 -0.00043 0.00379 0.00336 2.11671 D14 -2.07922 -0.00009 -0.00348 0.00607 0.00259 -2.07663 D15 -0.02927 0.00004 -0.00132 0.00439 0.00307 -0.02621 D16 -0.00088 -0.00008 -0.00105 -0.00121 -0.00227 -0.00315 D17 -3.13647 -0.00006 -0.00197 0.00058 -0.00139 -3.13786 D18 -3.13962 -0.00002 0.00088 -0.00113 -0.00025 -3.13988 D19 0.00798 0.00001 -0.00004 0.00066 0.00062 0.00860 D20 -0.00919 0.00001 0.00067 -0.00025 0.00041 -0.00878 D21 -3.11243 -0.00002 -0.00334 0.00239 -0.00095 -3.11338 D22 0.00488 -0.00005 -0.00121 -0.00015 -0.00136 0.00352 D23 -3.13416 -0.00001 -0.00010 0.00004 -0.00006 -3.13421 D24 0.00599 -0.00006 -0.00091 -0.00068 -0.00159 0.00439 D25 -3.13999 -0.00004 -0.00119 0.00033 -0.00086 -3.14085 D26 0.00424 0.00004 0.00045 0.00074 0.00119 0.00543 D27 3.13955 0.00001 0.00142 -0.00113 0.00028 3.13984 D28 -0.00654 0.00001 0.00031 -0.00001 0.00030 -0.00624 D29 3.13953 -0.00001 0.00059 -0.00105 -0.00046 3.13907 D30 -0.91514 0.00007 0.02227 -0.00094 0.02133 -0.89381 D31 1.26793 0.00000 0.01846 0.00148 0.01994 1.28787 D32 -2.97231 -0.00009 0.01936 0.00013 0.01949 -2.95282 D33 -2.98513 0.00040 0.02333 0.00008 0.02341 -2.96172 D34 -0.80206 0.00033 0.01951 0.00251 0.02201 -0.78004 D35 1.24088 0.00024 0.02041 0.00115 0.02156 1.26245 D36 1.17127 0.00008 0.02186 0.00029 0.02215 1.19342 D37 -2.92883 0.00001 0.01804 0.00271 0.02075 -2.90808 D38 -0.88589 -0.00008 0.01895 0.00136 0.02030 -0.86559 D39 1.14848 0.00002 -0.00142 0.01043 0.00901 1.15749 D40 -0.93805 0.00011 -0.00031 0.00952 0.00921 -0.92884 D41 -3.03251 0.00007 -0.00015 0.00916 0.00901 -3.02350 D42 -3.08460 -0.00011 -0.00222 0.00899 0.00677 -3.07783 D43 1.11206 -0.00002 -0.00111 0.00808 0.00697 1.11902 D44 -0.98240 -0.00006 -0.00095 0.00772 0.00677 -0.97564 D45 -0.97480 -0.00007 -0.00259 0.01059 0.00801 -0.96680 D46 -3.06133 0.00002 -0.00148 0.00968 0.00821 -3.05313 D47 1.12739 -0.00002 -0.00132 0.00932 0.00800 1.13540 D48 -3.07880 -0.00020 -0.01202 -0.00522 -0.01724 -3.09604 D49 0.07271 -0.00008 -0.00736 -0.00751 -0.01488 0.05783 D50 1.15153 -0.00030 -0.01104 -0.00599 -0.01702 1.13450 D51 -1.98014 -0.00018 -0.00639 -0.00828 -0.01466 -1.99481 D52 -0.96820 -0.00022 -0.01152 -0.00558 -0.01710 -0.98530 D53 2.18332 -0.00010 -0.00687 -0.00787 -0.01474 2.16858 D54 1.13174 -0.00014 -0.00368 -0.00152 -0.00520 1.12653 D55 -0.97661 -0.00013 -0.00274 -0.00246 -0.00520 -0.98181 D56 -3.06055 -0.00018 -0.00427 -0.00127 -0.00555 -3.06609 D57 -1.08491 0.00014 0.00048 -0.00355 -0.00307 -1.08797 D58 3.08994 0.00014 0.00142 -0.00448 -0.00307 3.08687 D59 1.00600 0.00009 -0.00012 -0.00329 -0.00341 1.00259 D60 -3.11676 -0.00003 -0.00211 -0.00195 -0.00406 -3.12082 D61 1.05808 -0.00002 -0.00117 -0.00288 -0.00405 1.05402 D62 -1.02586 -0.00007 -0.00271 -0.00169 -0.00440 -1.03026 D63 1.92677 -0.00013 -0.00070 -0.00216 -0.00285 1.92392 D64 -1.25572 -0.00009 0.00357 -0.00495 -0.00138 -1.25710 D65 -2.15926 -0.00007 -0.00473 0.00085 -0.00388 -2.16314 D66 0.94143 -0.00002 -0.00047 -0.00194 -0.00241 0.93902 D67 -0.11039 0.00005 -0.00120 -0.00108 -0.00228 -0.11267 D68 2.99031 0.00010 0.00306 -0.00387 -0.00080 2.98950 D69 0.01085 -0.00011 0.00108 -0.00186 -0.00078 0.01008 D70 -3.13386 0.00005 0.00259 -0.00158 0.00100 -3.13286 D71 -3.14021 -0.00023 -0.00337 0.00033 -0.00304 3.13994 D72 -0.00174 -0.00007 -0.00186 0.00061 -0.00126 -0.00300 D73 3.13360 -0.00002 -0.00243 0.00179 -0.00064 3.13296 D74 0.00160 -0.00006 -0.00285 0.00207 -0.00078 0.00082 D75 0.00121 0.00009 0.00188 -0.00033 0.00155 0.00276 D76 -3.13078 0.00005 0.00146 -0.00005 0.00141 -3.12938 D77 3.13983 0.00016 0.00212 -0.00018 0.00194 -3.14142 D78 -0.00037 0.00013 0.00166 -0.00019 0.00146 0.00109 D79 0.00127 0.00001 0.00066 -0.00045 0.00021 0.00148 D80 -3.13893 -0.00003 0.00019 -0.00046 -0.00027 -3.13919 D81 -0.00028 -0.00004 -0.00074 -0.00007 -0.00081 -0.00109 D82 -3.14026 -0.00003 -0.00093 0.00046 -0.00046 -3.14073 D83 3.13158 -0.00001 -0.00034 -0.00033 -0.00066 3.13091 D84 -0.00841 0.00000 -0.00052 0.00020 -0.00032 -0.00872 D85 0.00179 0.00006 0.00118 0.00048 0.00166 0.00345 D86 -3.13582 0.00004 0.00099 0.00017 0.00116 -3.13466 D87 3.14061 0.00001 -0.00004 0.00028 0.00024 3.14085 D88 0.00299 -0.00000 -0.00023 -0.00003 -0.00026 0.00274 D89 -3.02175 -0.00002 0.00071 -0.00156 -0.00086 -3.02261 D90 0.12135 -0.00003 0.00053 -0.00170 -0.00117 0.12019 D91 0.12274 0.00002 0.00198 -0.00136 0.00062 0.12336 D92 -3.01734 0.00001 0.00180 -0.00149 0.00031 -3.01703 D93 -3.14134 -0.00001 -0.00028 -0.00003 -0.00031 3.14154 D94 -0.00021 0.00004 0.00063 0.00000 0.00063 0.00042 D95 -0.00115 0.00002 0.00019 -0.00002 0.00017 -0.00098 D96 3.13998 0.00007 0.00110 0.00001 0.00111 3.14109 D97 3.14087 0.00003 0.00033 0.00028 0.00061 3.14148 D98 -0.00026 -0.00002 -0.00058 0.00024 -0.00034 -0.00060 D99 -0.00231 0.00002 0.00051 -0.00025 0.00027 -0.00205 D100 3.13975 -0.00003 -0.00040 -0.00028 -0.00068 3.13907 D101 -3.13508 -0.00001 0.00011 -0.00034 -0.00023 -3.13531 D102 0.01468 0.00000 0.00083 -0.00090 -0.00007 0.01461 D103 0.00503 0.00000 0.00028 -0.00020 0.00007 0.00510 D104 -3.12841 0.00001 0.00100 -0.00076 0.00024 -3.12817 D105 3.13601 0.00001 -0.00025 0.00041 0.00016 3.13617 D106 -0.00469 0.00001 -0.00051 0.00078 0.00028 -0.00441 D107 -0.00412 -0.00001 -0.00042 0.00028 -0.00014 -0.00426 D108 3.13837 -0.00000 -0.00068 0.00065 -0.00002 3.13835 D109 -0.00256 0.00000 -0.00001 0.00000 -0.00001 -0.00257 D110 -3.13999 0.00001 0.00029 -0.00016 0.00012 -3.13987 D111 3.13100 -0.00001 -0.00073 0.00056 -0.00017 3.13083 D112 -0.00642 -0.00000 -0.00043 0.00039 -0.00004 -0.00646 D113 0.00077 0.00001 0.00029 -0.00015 0.00014 0.00092 D114 -3.13971 -0.00000 -0.00005 0.00001 -0.00004 -3.13975 D115 3.14146 0.00000 0.00055 -0.00053 0.00002 3.14148 D116 0.00097 -0.00001 0.00021 -0.00037 -0.00016 0.00081 D117 -0.00089 0.00000 -0.00012 0.00013 0.00001 -0.00088 D118 3.14148 0.00001 0.00028 -0.00008 0.00020 -3.14150 D119 3.13656 -0.00001 -0.00041 0.00029 -0.00012 3.13644 D120 -0.00426 0.00000 -0.00001 0.00008 0.00007 -0.00418 D121 0.00177 -0.00000 -0.00002 -0.00005 -0.00008 0.00170 D122 -3.14060 -0.00001 -0.00042 0.00015 -0.00027 -3.14087 D123 -3.14092 0.00001 0.00032 -0.00021 0.00011 -3.14081 D124 -0.00011 -0.00000 -0.00008 -0.00001 -0.00009 -0.00020 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.097008 0.001800 NO RMS Displacement 0.024433 0.001200 NO Predicted change in Energy=-3.419306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735892 -1.718241 2.554435 2 9 0 -3.567239 -1.097374 1.769616 3 9 0 -7.070348 -1.190549 -1.349485 4 8 0 -0.923781 0.274991 -1.333915 5 7 0 -2.121811 2.078692 0.687187 6 7 0 1.557768 -1.019837 0.222565 7 7 0 -1.821766 2.803615 -0.424313 8 7 0 -3.449892 3.823439 0.757531 9 7 0 8.700312 0.945732 -1.596602 10 6 0 -1.582462 -0.208186 -0.177250 11 6 0 -0.888667 -1.563101 0.221304 12 6 0 -1.423065 0.829817 0.968159 13 6 0 -3.074171 -0.470117 -0.478113 14 6 0 -0.800458 -2.527603 -0.974939 15 6 0 0.477911 -1.379966 0.841068 16 6 0 -3.987731 -0.900820 0.484273 17 6 0 -3.584820 -0.295260 -1.769175 18 6 0 2.660480 -0.974200 1.055183 19 6 0 -5.325877 -1.149659 0.228569 20 6 0 -4.921405 -0.531290 -2.080534 21 6 0 -3.096627 2.706166 1.373736 22 6 0 2.401021 -1.319253 2.358070 23 6 0 -5.767300 -0.955130 -1.069950 24 6 0 3.964923 -0.571243 0.498948 25 6 0 -2.646679 3.835966 -0.336739 26 6 0 5.143949 -0.641722 1.259467 27 6 0 4.046422 -0.101911 -0.822027 28 6 0 6.362265 -0.252541 0.725878 29 6 0 5.261210 0.289216 -1.365965 30 6 0 6.430563 0.217984 -0.595083 31 6 0 7.684815 0.620202 -1.149258 32 1 0 -1.523035 -2.017526 0.984757 33 1 0 -0.362487 1.053376 1.087242 34 1 0 -1.812332 0.445843 1.908522 35 1 0 -0.156632 -2.116392 -1.751007 36 1 0 -1.789819 -2.711681 -1.397389 37 1 0 -0.385566 -3.483326 -0.647901 38 1 0 -1.067773 1.236850 -1.391677 39 1 0 -2.904912 0.026784 -2.545936 40 1 0 -5.992597 -1.480599 1.013513 41 1 0 -5.300637 -0.392036 -3.084616 42 1 0 -3.503787 2.325236 2.297527 43 1 0 3.075891 -1.358927 3.197927 44 1 0 -2.662946 4.616302 -1.081969 45 1 0 5.117232 -1.010851 2.277158 46 1 0 3.143682 -0.047428 -1.415354 47 1 0 7.263605 -0.313615 1.322880 48 1 0 5.310279 0.650988 -2.385538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417959 0.000000 3 F 8.743937 4.691401 0.000000 4 O 4.674050 4.301530 6.318888 0.000000 5 N 5.105858 3.653534 6.270885 2.962004 0.000000 6 N 2.569214 5.353978 8.771823 3.202701 4.832811 7 N 5.988467 4.803927 6.660098 2.833318 1.360505 8 N 7.173553 5.025185 6.533552 4.831860 2.193830 9 N 9.368022 12.884041 15.916610 9.651013 11.118347 10 C 3.888076 2.918952 5.697022 1.416049 2.503590 11 C 2.847237 3.128725 6.389003 2.408012 3.873028 12 C 3.697292 2.992304 6.430021 2.420054 1.458383 13 C 5.027001 2.385131 4.153040 2.431411 2.959956 14 C 3.933436 4.151291 6.421800 2.828180 5.072139 15 C 1.765392 4.159963 7.861973 3.071510 4.329498 16 C 5.221721 1.366585 3.598491 3.751817 3.521409 17 C 6.275909 3.628600 3.623063 2.756042 3.716148 18 C 2.550567 6.269774 10.025879 4.484996 5.685586 19 C 6.517514 2.338881 2.352681 4.883589 4.571501 20 C 7.409238 4.120421 2.363686 4.145905 4.723348 21 C 5.971401 3.852936 6.196030 4.238307 1.347345 22 C 1.723486 6.001303 10.171989 5.217918 5.898635 23 C 7.483984 3.594946 1.353328 5.004254 5.057786 24 C 3.995906 7.656688 11.206135 5.289133 6.641229 25 C 7.116874 5.442610 6.772028 4.079618 2.100458 26 C 4.718771 8.738002 12.501876 6.662082 7.779424 27 C 4.997261 8.104036 11.182394 5.010689 6.714154 28 C 6.094913 10.019889 13.624319 7.589960 8.798619 29 C 6.314896 9.470798 12.420036 6.185090 7.869350 30 C 6.789528 10.357510 13.595134 7.391582 8.845878 31 C 8.214206 11.750686 14.867204 8.617493 10.083136 32 H 2.766986 2.375175 6.074970 3.315265 4.150432 33 H 3.322792 3.919412 7.481192 2.604407 2.075221 34 H 3.404983 2.341049 6.398369 3.366320 2.062434 35 H 4.414969 5.006538 6.986979 2.545819 5.235022 36 H 4.794064 3.974309 5.495464 3.110347 5.234821 37 H 3.824677 4.654053 7.101786 3.858139 5.977714 38 H 5.249531 4.657221 6.474948 0.974291 2.478179 39 H 6.504948 4.508481 4.501583 2.335698 3.908538 40 H 6.906771 2.569224 2.613319 5.855375 5.268589 41 H 8.366445 5.202474 2.603878 4.760961 5.516877 42 H 5.864348 3.463665 6.195305 4.903805 2.136313 43 H 2.453321 6.799975 11.119959 6.261362 6.718419 44 H 8.056175 6.449447 7.294949 4.683498 3.140414 45 H 4.446732 8.699720 12.716994 7.154514 8.029759 46 H 4.934399 7.502192 10.278009 4.081034 6.055286 47 H 6.789752 10.868351 14.607285 8.627764 9.706353 48 H 7.137338 9.956526 12.559642 6.333308 8.167984 6 7 8 9 10 6 N 0.000000 7 N 5.143782 0.000000 8 N 6.987144 2.255569 0.000000 9 N 7.628156 10.748959 12.706321 0.000000 10 C 3.267978 3.031379 4.540387 10.444211 0.000000 11 C 2.506029 4.511730 5.988508 10.077080 1.573528 12 C 3.586433 2.448228 3.621348 10.443859 1.553970 13 C 4.716779 3.505529 4.483593 11.911931 1.544125 14 C 3.044439 5.456019 7.096245 10.134848 2.574399 15 C 1.295504 4.938832 6.519973 8.885887 2.579763 16 C 5.552947 4.386316 4.762622 12.989466 2.588952 17 C 5.562217 3.810517 4.833853 12.348858 2.559540 18 C 1.382501 6.045769 7.774483 6.870056 4.484220 19 C 6.884872 5.322916 5.341426 14.298808 3.881265 20 C 6.893666 4.844835 5.402188 13.710104 3.856867 21 C 6.072207 2.206297 1.323935 12.291859 3.632039 22 C 2.315406 6.524693 7.952496 7.775002 4.850820 23 C 7.438509 5.487463 5.616475 14.601454 4.343697 24 C 2.464147 6.762237 8.623200 5.395966 5.600227 25 C 6.447405 1.324349 1.357474 11.776881 4.184874 26 C 3.752177 7.951519 9.697614 4.829581 6.891787 27 C 2.850817 6.560175 8.608026 4.832827 5.666690 28 C 4.891345 8.811435 10.625114 3.506599 7.996018 29 C 4.237043 7.574791 9.637597 3.508793 6.963929 30 C 5.093611 8.649600 10.604351 2.585425 8.035221 31 C 6.489401 9.780998 11.742158 1.156426 9.354863 32 H 3.326810 5.031712 6.154778 10.952677 2.151163 33 H 2.955209 2.734526 4.161013 9.452457 2.163058 34 H 4.043296 3.316821 3.926136 11.092857 2.197963 35 H 2.834888 5.360901 7.240160 9.372614 2.854987 36 H 4.085697 5.600570 7.078652 11.111219 2.792708 37 H 3.256231 6.452774 8.046997 10.152328 3.518610 38 H 3.819933 1.989737 4.121169 9.774571 1.956494 39 H 5.354954 3.658591 5.062065 11.680194 2.723006 40 H 7.605650 6.149607 5.887589 15.118907 4.741966 41 H 7.639981 5.421433 5.996464 14.143210 4.723494 42 H 6.412045 3.235189 2.149210 12.884382 4.029173 43 H 3.357448 7.377969 8.683219 7.741645 5.866539 44 H 7.161166 2.103789 2.152133 11.952471 5.026096 45 H 4.109892 8.366468 9.953655 5.627850 7.180132 46 H 2.478605 5.810877 7.948602 5.647597 4.888270 47 H 5.853718 9.762878 11.498429 3.489048 8.972983 48 H 4.865717 7.703654 9.832799 3.493081 7.288663 11 12 13 14 15 11 C 0.000000 12 C 2.563090 0.000000 13 C 2.541698 2.551016 0.000000 14 C 1.539170 3.928809 3.106422 0.000000 15 C 1.511681 2.917705 3.896838 2.499836 0.000000 16 C 3.179932 3.131576 1.395093 3.864510 4.505424 17 C 3.583109 3.664967 1.399350 3.656069 4.949317 18 C 3.693048 4.465131 5.957459 4.302621 2.230269 19 C 4.456436 4.438160 2.455882 4.881248 5.840561 20 C 4.756687 4.835859 2.446175 4.710606 6.197469 21 C 4.942654 2.546760 3.676768 6.179078 5.455047 22 C 3.930302 4.601520 6.224363 4.776874 2.450170 23 C 5.083113 5.119796 2.799724 5.210683 6.544856 24 C 4.961673 5.586908 7.107301 5.358036 3.595878 25 C 5.705431 3.498132 4.329560 6.656639 6.193242 26 C 6.190248 6.736168 8.401555 6.624583 4.742571 27 C 5.251544 5.829938 7.138396 5.422141 4.139273 28 C 7.385673 7.863940 9.515422 7.705406 5.992494 29 C 6.616002 7.100698 8.416855 6.695610 5.526040 30 C 7.576930 8.031036 9.530327 7.744043 6.328510 31 C 8.952644 9.353121 10.834898 9.052012 7.739609 32 H 1.091689 2.849147 2.634480 2.150047 2.104973 33 H 2.805827 1.090406 3.482039 4.155457 2.586121 34 H 2.781315 1.087772 2.850832 4.263756 3.117410 35 H 2.175321 4.204506 3.583646 1.088985 2.768361 36 H 2.179789 4.274639 2.742123 1.091413 3.453513 37 H 2.167002 4.721363 4.041888 1.092015 2.717857 38 H 3.236281 2.420896 2.788184 3.796872 3.771209 39 H 3.774997 3.897384 2.133414 3.663557 4.989413 40 H 5.165705 5.120616 3.429757 5.657602 6.473587 41 H 5.636132 5.740512 3.428864 5.409528 7.055396 42 H 5.125301 2.886676 3.962668 6.447252 5.630605 43 H 4.961823 5.477506 7.219870 5.814181 3.507810 44 H 6.559847 4.480825 5.138619 7.383474 7.036923 45 H 6.371996 6.919322 8.659272 6.920674 4.870514 46 H 4.608226 5.225502 6.302284 4.679901 3.738106 47 H 8.320711 8.768780 10.494651 8.672418 6.885848 48 H 7.079884 7.524440 8.671457 7.030956 6.155287 16 17 18 19 20 16 C 0.000000 17 C 2.367925 0.000000 18 C 6.673083 6.887796 0.000000 19 C 1.384897 2.784288 8.030939 0.000000 20 C 2.754367 1.392521 8.216683 2.424446 0.000000 21 C 3.820414 4.373189 6.840384 4.598734 5.073748 22 C 6.671009 7.342547 1.372551 8.016763 8.598838 23 C 2.363350 2.384862 8.691607 1.385225 1.384363 24 C 7.959494 7.887913 1.474226 9.312714 9.253224 25 C 4.990954 4.472025 7.296649 5.688070 5.223804 26 C 9.168187 9.245762 2.513940 10.532712 10.605619 27 C 8.178771 7.692225 2.491112 9.489021 9.065878 28 C 10.373093 10.255321 3.785822 11.733064 11.630772 29 C 9.506970 8.874482 3.771203 10.802746 10.240580 30 C 10.533640 10.097019 4.284647 11.864347 11.473236 31 C 11.884034 11.323738 5.713635 13.202611 12.692911 32 H 2.751771 3.847246 4.312225 3.973238 4.811843 33 H 4.162313 4.512357 3.640113 5.497811 5.773189 34 H 2.928199 4.149265 4.769775 4.208666 5.151087 35 H 4.599067 3.881923 4.137079 5.619110 5.032316 36 H 3.413311 3.033043 5.370205 4.193729 3.876548 37 H 4.574577 4.653628 4.298210 5.533614 5.598285 38 H 4.076147 2.970756 4.977524 5.143158 4.295500 39 H 3.348897 1.081362 6.704000 3.865614 2.143429 40 H 2.153073 3.865976 8.667982 1.081746 3.409072 41 H 3.836606 2.164204 8.992009 3.398798 1.082307 42 H 3.732228 4.838556 7.101259 4.435707 5.416346 43 H 7.580801 8.376668 2.216288 8.913506 9.617894 44 H 5.886153 5.044357 8.009993 6.484984 5.709244 45 H 9.280458 9.623440 2.744121 10.643050 10.954164 46 H 7.429261 6.742354 2.682526 8.697748 8.106924 47 H 11.297816 11.280491 4.657982 12.664579 12.653264 48 H 9.853777 8.966498 4.636943 11.099717 10.304280 21 22 23 24 25 21 C 0.000000 22 C 6.884551 0.000000 23 C 5.148707 8.865967 0.000000 24 C 7.834038 2.541977 9.865343 0.000000 25 C 2.098720 7.701789 5.764588 7.989691 0.000000 26 C 8.895421 3.031441 11.161531 1.404798 9.126415 27 C 7.983096 3.781836 9.853862 1.404239 7.780745 28 C 9.931984 4.415131 12.281896 2.429057 9.950182 29 C 9.121461 4.963496 11.102435 2.428714 8.727741 30 C 10.041645 5.226989 12.263342 2.810545 9.775115 31 C 11.267486 6.631841 13.544274 4.239543 10.850857 32 H 4.994073 4.215660 4.833663 5.696089 6.105105 33 H 3.207696 3.857635 6.156264 4.659609 3.871443 34 H 2.654143 4.590206 5.145463 6.033079 4.150936 35 H 6.454817 4.905256 5.769920 4.943379 6.605381 36 H 6.224142 5.797022 4.360396 6.426089 6.688114 37 H 7.053133 4.635099 5.960954 5.359314 7.666910 38 H 3.731306 5.711987 5.195560 5.672010 3.218889 39 H 4.751808 7.349423 3.366891 7.538143 4.411021 40 H 5.103470 8.502158 2.160485 10.012188 6.425280 41 H 5.859472 9.476186 2.143298 9.936028 5.698273 42 H 1.079016 6.939216 5.217681 8.210122 3.155360 43 H 7.612663 1.078139 9.827506 2.948781 8.498741 44 H 3.141207 8.526924 6.377931 8.563794 1.079145 45 H 9.060898 2.734861 11.387682 2.164048 9.518530 46 H 7.369041 4.050656 8.963751 2.147876 7.054959 47 H 10.791482 5.072244 13.264301 3.409771 10.871389 48 H 9.435676 5.903174 11.270455 3.409413 8.812200 26 27 28 29 30 26 C 0.000000 27 C 2.414244 0.000000 28 C 1.385811 2.789592 0.000000 29 C 2.788062 1.387285 2.425207 0.000000 30 C 2.415330 2.416187 1.403921 1.402398 0.000000 31 C 3.721613 3.723765 2.454985 2.455682 1.428999 32 H 6.813001 6.160593 8.084562 7.541414 8.411487 33 H 5.764014 4.941506 6.859905 6.182891 7.047952 34 H 7.070638 6.486982 8.289175 7.796268 8.617730 35 H 6.271664 4.752557 7.218373 5.940388 7.083544 36 H 7.708485 6.419007 8.775653 7.663118 8.763635 37 H 6.502946 5.577348 7.606475 6.828892 7.756423 38 H 7.010214 5.317121 7.868150 6.399586 7.609053 39 H 8.928167 7.163064 9.831753 8.255105 9.539050 40 H 11.170804 10.298150 12.419077 11.637969 12.641505 41 H 11.314715 9.621382 12.270395 10.722429 12.007953 42 H 9.201290 8.522224 10.317654 9.715540 10.559308 43 H 2.923846 4.322273 4.258564 5.321758 5.303526 44 H 9.699316 8.206383 10.412894 9.033082 10.113068 45 H 1.082897 3.402609 2.128758 3.870820 3.388899 46 H 3.392480 1.081641 3.871204 2.144690 3.398069 47 H 2.145837 3.872429 1.082847 3.406300 2.157577 48 H 3.871024 2.146803 3.406457 1.082966 2.155982 31 32 33 34 35 31 C 0.000000 32 H 9.813059 0.000000 33 H 8.363531 3.284481 0.000000 34 H 9.978789 2.646738 1.773597 0.000000 35 H 8.327024 3.059614 4.259749 4.764299 0.000000 36 H 10.046477 2.495524 4.731418 4.571598 1.773898 37 H 9.067599 2.471432 4.857255 4.899932 1.771373 38 H 8.777632 4.055326 2.583822 3.474389 3.493355 39 H 10.697905 4.307503 4.551682 4.605599 3.574655 40 H 14.005804 4.501789 6.174512 4.689012 6.488859 41 H 13.167847 5.785524 6.624118 6.148312 5.586833 42 H 11.830988 4.950386 3.598636 2.558215 6.879108 43 H 6.637556 5.146066 4.700706 5.367912 5.959439 44 H 11.092767 7.041195 4.763615 5.201856 7.215150 45 H 4.581827 6.839360 5.975304 7.090607 6.727702 46 H 4.597655 5.605360 4.446120 5.987783 3.909647 47 H 2.675986 8.956712 7.751224 9.126466 8.231568 48 H 2.677266 8.073044 6.663513 8.319413 6.160206 36 37 38 39 40 36 H 0.000000 37 H 1.768925 0.000000 38 H 4.014010 4.826870 0.000000 39 H 3.172032 4.719165 2.484282 0.000000 40 H 4.999135 6.181425 6.117464 4.947290 0.000000 41 H 4.533579 6.296950 4.841120 2.491000 4.296329 42 H 6.477701 7.220682 4.552908 5.394503 4.725172 43 H 6.828031 5.593313 6.706153 8.407269 9.328663 44 H 7.386553 8.424895 3.749825 4.823425 7.256020 45 H 8.006402 6.704468 7.534375 9.417735 11.191326 46 H 5.606959 4.984974 4.402986 6.153797 9.561640 47 H 9.752695 8.511220 8.898575 10.884960 13.311065 48 H 7.918041 7.249454 6.481555 8.240433 11.993841 41 42 43 44 45 41 H 0.000000 42 H 6.291239 0.000000 43 H 10.515296 7.594467 0.000000 44 H 6.004286 4.168571 9.324972 0.000000 45 H 11.733011 9.244017 2.266285 10.172499 0.000000 46 H 8.614622 7.975203 4.796560 7.455095 4.296246 47 H 13.315118 11.128800 4.705893 11.341243 2.450245 48 H 10.684950 10.120374 6.340925 8.999740 4.953757 46 47 48 46 H 0.000000 47 H 4.954044 0.000000 48 H 2.474508 4.300966 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2712637 0.0618119 0.0587557 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2195730980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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 off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.93D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-11098.chk" B after Tr= -0.002067 -0.001910 0.002949 Rot= 1.000000 0.000060 -0.000006 0.000027 Ang= 0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2985 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 1295 578. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81325487 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000091220 0.000004627 -0.000039063 2 9 0.000101469 0.000097968 -0.000011882 3 9 -0.000022017 -0.000007488 0.000012950 4 8 0.000091490 0.000304491 0.000015919 5 7 -0.000028431 0.000030171 -0.000203972 6 7 0.000099726 0.000031389 0.000062267 7 7 0.000275701 -0.000187560 0.000003351 8 7 -0.000119629 0.000021155 0.000012557 9 7 -0.000122494 -0.000033572 0.000062005 10 6 0.000021149 -0.000130932 0.000193038 11 6 -0.000004218 0.000087700 -0.000177043 12 6 -0.000169885 0.000059623 -0.000117756 13 6 0.000055673 0.000017285 -0.000161719 14 6 0.000026186 0.000080776 0.000031255 15 6 0.000146813 -0.000079875 0.000061862 16 6 0.000079937 -0.000035414 0.000058983 17 6 0.000129734 -0.000024003 0.000124947 18 6 -0.000061173 0.000072728 -0.000153001 19 6 -0.000084735 0.000001504 -0.000074025 20 6 -0.000121777 -0.000051127 0.000031324 21 6 0.000196850 0.000277194 -0.000166471 22 6 -0.000026411 -0.000043705 0.000053970 23 6 0.000070361 0.000033239 -0.000022696 24 6 0.000003142 0.000024947 -0.000094623 25 6 -0.000103592 -0.000218788 0.000259200 26 6 -0.000054856 0.000045976 -0.000129929 27 6 -0.000083362 -0.000092303 0.000205215 28 6 -0.000121143 0.000028396 -0.000129671 29 6 0.000100790 -0.000040198 0.000189249 30 6 0.000017906 0.000004562 0.000012411 31 6 0.000255397 0.000068100 -0.000122303 32 1 -0.000025081 -0.000060311 0.000040270 33 1 0.000032230 -0.000068831 -0.000001790 34 1 -0.000112756 -0.000070142 0.000077758 35 1 -0.000014091 0.000035469 0.000052222 36 1 -0.000082510 0.000031987 -0.000020243 37 1 0.000011252 -0.000029443 0.000008412 38 1 -0.000196678 -0.000186332 0.000020235 39 1 0.000042919 -0.000014942 -0.000003258 40 1 0.000016297 0.000005980 -0.000025373 41 1 0.000003877 -0.000002297 0.000039438 42 1 -0.000062235 0.000016078 0.000017118 43 1 -0.000021152 0.000003677 -0.000025227 44 1 -0.000009560 0.000019258 0.000024381 45 1 -0.000015055 -0.000020264 0.000027232 46 1 -0.000093814 -0.000027300 0.000015468 47 1 0.000030874 0.000021358 -0.000047929 48 1 0.000038105 -0.000000811 0.000014940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304491 RMS 0.000096446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290867 RMS 0.000084255 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.66D-05 DEPred=-3.42D-05 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 8.13D-02 DXNew= 4.2426D-01 2.4400D-01 Trust test= 7.79D-01 RLast= 8.13D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00230 0.00250 0.00539 0.00636 0.00783 Eigenvalues --- 0.00916 0.01106 0.01172 0.01406 0.01567 Eigenvalues --- 0.01593 0.01679 0.01695 0.01705 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02133 0.02141 0.02155 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02226 0.02237 0.02259 Eigenvalues --- 0.02279 0.02284 0.02288 0.02341 0.02453 Eigenvalues --- 0.02495 0.02526 0.02678 0.03652 0.04582 Eigenvalues --- 0.04832 0.04939 0.05389 0.05503 0.05630 Eigenvalues --- 0.05857 0.06569 0.06868 0.09420 0.12798 Eigenvalues --- 0.14291 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16015 0.16121 0.17047 Eigenvalues --- 0.17235 0.18511 0.19329 0.21655 0.22065 Eigenvalues --- 0.22424 0.22589 0.23149 0.23645 0.23871 Eigenvalues --- 0.23940 0.24177 0.24625 0.24795 0.24992 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25311 Eigenvalues --- 0.25620 0.26229 0.26609 0.27353 0.28334 Eigenvalues --- 0.28501 0.28767 0.31303 0.32162 0.34567 Eigenvalues --- 0.34647 0.34691 0.34758 0.34954 0.35194 Eigenvalues --- 0.35255 0.35575 0.35619 0.35635 0.35719 Eigenvalues --- 0.35769 0.35794 0.35807 0.36077 0.36113 Eigenvalues --- 0.36232 0.37277 0.41029 0.41417 0.42001 Eigenvalues --- 0.42446 0.42743 0.43236 0.45013 0.45223 Eigenvalues --- 0.45995 0.46410 0.46610 0.46999 0.47344 Eigenvalues --- 0.47593 0.47923 0.48199 0.48680 0.50615 Eigenvalues --- 0.51035 0.52181 0.52666 0.54037 0.57782 Eigenvalues --- 0.60752 0.65342 1.30295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.78022079D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.05761 0.23630 0.19664 0.62468 Iteration 1 RMS(Cart)= 0.01107360 RMS(Int)= 0.00002542 Iteration 2 RMS(Cart)= 0.00005601 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33611 -0.00008 0.00180 -0.00198 -0.00017 3.33593 R2 3.25692 0.00006 0.00170 -0.00170 -0.00000 3.25691 R3 2.58247 0.00001 0.00081 -0.00083 -0.00003 2.58244 R4 2.55742 0.00002 -0.00364 0.00379 0.00016 2.55757 R5 2.67594 -0.00004 -0.00229 0.00224 -0.00004 2.67590 R6 1.84114 -0.00016 -0.00024 0.00015 -0.00009 1.84106 R7 2.57098 -0.00020 -0.00063 0.00039 -0.00024 2.57074 R8 2.75594 -0.00010 -0.00125 0.00121 -0.00004 2.75591 R9 2.54611 0.00004 0.00198 -0.00195 0.00003 2.54615 R10 2.44815 -0.00007 -0.00168 0.00167 -0.00001 2.44814 R11 2.61255 -0.00022 -0.00095 0.00073 -0.00022 2.61233 R12 2.50266 0.00007 0.00059 -0.00052 0.00006 2.50272 R13 2.50187 -0.00017 -0.00226 0.00212 -0.00014 2.50173 R14 2.56525 -0.00010 -0.00103 0.00094 -0.00008 2.56517 R15 2.18533 -0.00014 -0.00048 0.00045 -0.00003 2.18530 R16 2.97354 -0.00016 0.00113 -0.00170 -0.00057 2.97297 R17 2.93658 -0.00016 -0.00004 -0.00028 -0.00032 2.93626 R18 2.91797 -0.00026 -0.00049 0.00021 -0.00029 2.91769 R19 2.90861 -0.00013 -0.00030 0.00013 -0.00016 2.90844 R20 2.85666 -0.00002 -0.00046 0.00038 -0.00009 2.85658 R21 2.06299 0.00007 0.00086 -0.00075 0.00010 2.06310 R22 2.06057 0.00002 0.00018 -0.00014 0.00004 2.06061 R23 2.05559 0.00013 0.00030 -0.00017 0.00013 2.05572 R24 2.63634 -0.00013 -0.00055 0.00048 -0.00007 2.63628 R25 2.64439 -0.00017 -0.00024 0.00008 -0.00016 2.64423 R26 2.05788 -0.00003 -0.00030 0.00031 0.00001 2.05789 R27 2.06247 0.00008 0.00025 -0.00019 0.00005 2.06252 R28 2.06361 0.00003 0.00015 -0.00011 0.00004 2.06365 R29 2.61708 0.00005 -0.00011 0.00017 0.00006 2.61714 R30 2.63148 0.00010 -0.00030 0.00041 0.00010 2.63159 R31 2.04348 0.00003 0.00028 -0.00025 0.00002 2.04350 R32 2.59375 0.00009 -0.00000 0.00011 0.00011 2.59385 R33 2.78588 -0.00005 -0.00005 -0.00004 -0.00009 2.78580 R34 2.61770 -0.00004 0.00051 -0.00059 -0.00008 2.61762 R35 2.04420 -0.00003 -0.00006 0.00002 -0.00004 2.04416 R36 2.61607 -0.00005 0.00049 -0.00056 -0.00008 2.61599 R37 2.04526 -0.00004 0.00001 -0.00006 -0.00005 2.04521 R38 2.03905 0.00003 0.00035 -0.00034 0.00001 2.03906 R39 2.03739 -0.00003 -0.00007 0.00002 -0.00005 2.03734 R40 2.65468 -0.00009 -0.00098 0.00093 -0.00006 2.65463 R41 2.65363 -0.00026 -0.00060 0.00032 -0.00028 2.65334 R42 2.03929 -0.00000 0.00000 -0.00004 -0.00004 2.03925 R43 2.61880 0.00007 0.00007 0.00001 0.00008 2.61888 R44 2.04638 0.00003 0.00050 -0.00048 0.00001 2.04639 R45 2.62159 0.00013 0.00008 0.00006 0.00013 2.62172 R46 2.04400 0.00007 0.00034 -0.00025 0.00009 2.04409 R47 2.65303 -0.00013 -0.00058 0.00045 -0.00013 2.65289 R48 2.04628 -0.00000 0.00018 -0.00019 -0.00001 2.04627 R49 2.65015 -0.00010 -0.00046 0.00037 -0.00009 2.65006 R50 2.04651 -0.00001 0.00020 -0.00024 -0.00003 2.04648 R51 2.70042 0.00015 0.00090 -0.00076 0.00014 2.70056 A1 1.55704 -0.00008 -0.00112 0.00100 -0.00012 1.55692 A2 1.89288 -0.00024 0.00060 -0.00123 -0.00063 1.89225 A3 2.10368 -0.00029 -0.00079 0.00043 -0.00036 2.10332 A4 1.90468 0.00005 -0.00082 0.00096 0.00014 1.90482 A5 2.27482 0.00024 0.00161 -0.00139 0.00022 2.27504 A6 1.96763 0.00003 0.00112 -0.00123 -0.00010 1.96752 A7 1.79667 -0.00018 -0.00033 -0.00026 -0.00059 1.79608 A8 1.79784 -0.00017 -0.00006 -0.00067 -0.00072 1.79712 A9 1.87089 0.00002 0.00062 -0.00079 -0.00016 1.87072 A10 1.90333 -0.00010 -0.00003 -0.00029 -0.00033 1.90300 A11 1.92633 0.00003 -0.00025 0.00031 0.00006 1.92639 A12 1.92117 0.00017 0.00122 -0.00098 0.00024 1.92140 A13 1.90629 -0.00010 -0.00251 0.00269 0.00018 1.90648 A14 1.93480 -0.00002 0.00095 -0.00094 0.00001 1.93480 A15 1.94764 -0.00016 -0.00203 0.00170 -0.00033 1.94732 A16 1.98027 0.00005 -0.00030 -0.00004 -0.00033 1.97993 A17 1.85391 0.00006 0.00054 -0.00022 0.00031 1.85422 A18 1.92063 0.00005 -0.00076 0.00066 -0.00010 1.92054 A19 1.89228 0.00001 0.00179 -0.00154 0.00024 1.89253 A20 1.86400 -0.00001 0.00109 -0.00081 0.00028 1.86428 A21 1.96152 -0.00015 0.00011 -0.00048 -0.00037 1.96115 A22 1.88756 -0.00003 0.00038 -0.00063 -0.00024 1.88731 A23 1.87274 0.00017 0.00112 -0.00055 0.00057 1.87331 A24 1.89359 -0.00000 -0.00238 0.00205 -0.00033 1.89326 A25 1.94411 0.00001 -0.00013 0.00038 0.00025 1.94437 A26 1.90290 0.00000 0.00099 -0.00087 0.00012 1.90301 A27 2.15384 -0.00026 0.00040 -0.00070 -0.00030 2.15354 A28 2.10726 0.00016 -0.00062 0.00081 0.00019 2.10746 A29 2.02202 0.00010 0.00019 -0.00009 0.00010 2.02212 A30 1.92958 -0.00008 -0.00317 0.00302 -0.00015 1.92943 A31 1.93325 -0.00005 0.00017 -0.00023 -0.00007 1.93318 A32 1.91500 0.00003 0.00092 -0.00082 0.00010 1.91510 A33 1.90052 0.00004 0.00074 -0.00074 -0.00000 1.90052 A34 1.89577 0.00003 0.00087 -0.00087 0.00001 1.89578 A35 1.88885 0.00003 0.00056 -0.00045 0.00011 1.88896 A36 1.97666 0.00008 0.00010 0.00009 0.00019 1.97685 A37 2.10226 0.00006 0.00126 -0.00129 -0.00002 2.10223 A38 2.20368 -0.00013 -0.00127 0.00112 -0.00014 2.20354 A39 2.08488 -0.00015 -0.00038 0.00022 -0.00016 2.08472 A40 2.03211 0.00017 0.00047 -0.00028 0.00020 2.03231 A41 2.16619 -0.00002 -0.00010 0.00006 -0.00003 2.16616 A42 2.13574 -0.00006 -0.00040 0.00033 -0.00007 2.13567 A43 2.06066 0.00000 -0.00241 0.00245 0.00004 2.06070 A44 2.08675 0.00006 0.00281 -0.00279 0.00003 2.08677 A45 1.99611 -0.00002 -0.00050 0.00050 0.00000 1.99612 A46 2.08008 -0.00019 -0.00182 0.00146 -0.00036 2.07972 A47 2.20699 0.00021 0.00231 -0.00196 0.00035 2.20734 A48 2.04402 -0.00002 0.00081 -0.00086 -0.00005 2.04397 A49 2.11358 0.00002 0.00016 -0.00013 0.00002 2.11361 A50 2.12559 0.00001 -0.00097 0.00099 0.00002 2.12561 A51 2.06594 0.00001 0.00114 -0.00114 -0.00001 2.06594 A52 2.11992 0.00001 0.00082 -0.00084 -0.00002 2.11990 A53 2.09732 -0.00001 -0.00195 0.00198 0.00003 2.09735 A54 1.92720 0.00009 0.00060 -0.00024 0.00036 1.92756 A55 2.14701 0.00001 -0.00021 0.00022 0.00002 2.14703 A56 2.20896 -0.00010 -0.00039 0.00001 -0.00038 2.20858 A57 1.92728 0.00000 0.00040 -0.00037 0.00003 1.92731 A58 2.10307 -0.00000 0.00049 -0.00056 -0.00007 2.10300 A59 2.25283 0.00000 -0.00090 0.00094 0.00004 2.25287 A60 2.06692 -0.00002 0.00073 -0.00080 -0.00007 2.06685 A61 2.08381 0.00002 0.00092 -0.00091 0.00001 2.08382 A62 2.13245 0.00000 -0.00164 0.00171 0.00006 2.13251 A63 2.12310 0.00021 0.00169 -0.00129 0.00040 2.12350 A64 2.09168 -0.00016 -0.00170 0.00141 -0.00029 2.09138 A65 2.06841 -0.00004 0.00001 -0.00011 -0.00010 2.06831 A66 1.99837 0.00021 0.00061 0.00020 0.00081 1.99918 A67 2.12633 -0.00007 -0.00015 -0.00018 -0.00032 2.12601 A68 2.15848 -0.00013 -0.00046 -0.00002 -0.00049 2.15799 A69 2.11216 0.00003 -0.00000 0.00005 0.00005 2.11221 A70 2.10037 -0.00003 -0.00055 0.00050 -0.00005 2.10033 A71 2.07062 0.00000 0.00055 -0.00055 -0.00000 2.07062 A72 2.11051 -0.00000 -0.00073 0.00073 0.00001 2.11052 A73 2.07649 -0.00007 -0.00202 0.00187 -0.00015 2.07634 A74 2.09618 0.00007 0.00274 -0.00260 0.00014 2.09632 A75 2.09344 0.00008 0.00092 -0.00080 0.00012 2.09356 A76 2.09862 0.00002 0.00091 -0.00083 0.00008 2.09870 A77 2.09112 -0.00010 -0.00183 0.00163 -0.00020 2.09092 A78 2.09474 0.00011 0.00153 -0.00135 0.00018 2.09492 A79 2.09786 -0.00001 0.00031 -0.00032 -0.00001 2.09785 A80 2.09059 -0.00009 -0.00184 0.00167 -0.00017 2.09041 A81 2.08710 -0.00016 -0.00174 0.00148 -0.00026 2.08684 A82 2.09662 0.00007 0.00059 -0.00046 0.00012 2.09674 A83 2.09947 0.00009 0.00115 -0.00101 0.00014 2.09961 A84 3.14057 -0.00001 -0.00036 0.00015 -0.00021 3.14036 A85 3.14125 -0.00001 -0.00023 0.00008 -0.00015 3.14110 D1 0.00907 -0.00001 -0.00047 0.00038 -0.00009 0.00898 D2 3.11606 0.00001 0.00240 -0.00170 0.00069 3.11675 D3 -0.00670 0.00001 0.00047 -0.00054 -0.00006 -0.00676 D4 3.13176 0.00000 0.00019 -0.00029 -0.00010 3.13166 D5 -2.74740 -0.00019 0.00370 -0.00533 -0.00163 -2.74903 D6 -0.66797 -0.00003 0.00549 -0.00711 -0.00162 -0.66959 D7 1.46145 -0.00010 0.00649 -0.00828 -0.00179 1.45966 D8 3.13657 -0.00002 -0.00114 0.00107 -0.00007 3.13650 D9 -0.00072 -0.00005 -0.00107 0.00079 -0.00027 -0.00099 D10 -1.01955 0.00003 -0.00396 0.00522 0.00126 -1.01829 D11 1.07029 -0.00008 -0.00660 0.00706 0.00047 1.07076 D12 3.12072 -0.00000 -0.00464 0.00542 0.00078 3.12150 D13 2.11671 0.00007 -0.00406 0.00557 0.00152 2.11823 D14 -2.07663 -0.00005 -0.00669 0.00741 0.00072 -2.07591 D15 -0.02621 0.00003 -0.00474 0.00577 0.00103 -0.02517 D16 -0.00315 0.00006 0.00118 -0.00079 0.00039 -0.00275 D17 -3.13786 0.00000 -0.00078 0.00066 -0.00013 -3.13799 D18 -3.13988 0.00003 0.00127 -0.00111 0.00016 -3.13972 D19 0.00860 -0.00003 -0.00070 0.00034 -0.00036 0.00824 D20 -0.00878 0.00000 0.00032 -0.00011 0.00022 -0.00856 D21 -3.11338 -0.00002 -0.00280 0.00218 -0.00062 -3.11400 D22 0.00352 0.00001 0.00005 -0.00032 -0.00027 0.00324 D23 -3.13421 -0.00000 -0.00005 -0.00003 -0.00008 -3.13429 D24 0.00439 0.00002 0.00064 -0.00056 0.00008 0.00447 D25 -3.14085 0.00000 -0.00045 0.00036 -0.00009 -3.14094 D26 0.00543 -0.00004 -0.00074 0.00041 -0.00032 0.00511 D27 3.13984 0.00002 0.00132 -0.00110 0.00022 3.14006 D28 -0.00624 0.00001 0.00004 0.00011 0.00015 -0.00609 D29 3.13907 0.00003 0.00115 -0.00083 0.00032 3.13940 D30 -0.89381 -0.00003 0.00290 -0.00149 0.00141 -0.89240 D31 1.28787 -0.00005 0.00002 0.00074 0.00075 1.28862 D32 -2.95282 0.00001 0.00153 -0.00042 0.00111 -2.95171 D33 -2.96172 -0.00001 0.00190 -0.00014 0.00177 -2.95995 D34 -0.78004 -0.00004 -0.00098 0.00209 0.00111 -0.77893 D35 1.26245 0.00002 0.00053 0.00094 0.00147 1.26391 D36 1.19342 -0.00003 0.00158 -0.00009 0.00149 1.19491 D37 -2.90808 -0.00006 -0.00131 0.00214 0.00083 -2.90725 D38 -0.86559 -0.00000 0.00020 0.00099 0.00119 -0.86440 D39 1.15749 -0.00023 -0.01089 -0.00145 -0.01235 1.14514 D40 -0.92884 -0.00010 -0.00986 -0.00174 -0.01160 -0.94044 D41 -3.02350 -0.00011 -0.00946 -0.00222 -0.01168 -3.03518 D42 -3.07783 -0.00016 -0.00945 -0.00315 -0.01260 -3.09043 D43 1.11902 -0.00003 -0.00842 -0.00343 -0.01185 1.10717 D44 -0.97564 -0.00004 -0.00802 -0.00392 -0.01194 -0.98757 D45 -0.96680 -0.00019 -0.01117 -0.00104 -0.01221 -0.97901 D46 -3.05313 -0.00006 -0.01014 -0.00132 -0.01146 -3.06459 D47 1.13540 -0.00007 -0.00974 -0.00180 -0.01155 1.12385 D48 -3.09604 0.00010 0.00503 0.00352 0.00855 -3.08749 D49 0.05783 0.00010 0.00780 0.00095 0.00875 0.06659 D50 1.13450 0.00011 0.00592 0.00268 0.00860 1.14311 D51 -1.99481 0.00011 0.00869 0.00011 0.00881 -1.98600 D52 -0.98530 -0.00002 0.00546 0.00273 0.00819 -0.97711 D53 2.16858 -0.00002 0.00822 0.00016 0.00839 2.17696 D54 1.12653 -0.00001 0.00129 -0.00195 -0.00066 1.12587 D55 -0.98181 0.00002 0.00236 -0.00287 -0.00052 -0.98233 D56 -3.06609 -0.00001 0.00097 -0.00165 -0.00068 -3.06678 D57 -1.08797 0.00001 0.00379 -0.00369 0.00010 -1.08788 D58 3.08687 0.00004 0.00485 -0.00461 0.00024 3.08711 D59 1.00259 0.00002 0.00347 -0.00339 0.00008 1.00266 D60 -3.12082 -0.00002 0.00188 -0.00220 -0.00032 -3.12114 D61 1.05402 0.00001 0.00294 -0.00312 -0.00018 1.05385 D62 -1.03026 -0.00001 0.00156 -0.00190 -0.00034 -1.03060 D63 1.92392 0.00007 0.00223 -0.00238 -0.00016 1.92376 D64 -1.25710 0.00010 0.00553 -0.00479 0.00074 -1.25636 D65 -2.16314 -0.00006 -0.00130 0.00038 -0.00092 -2.16407 D66 0.93902 -0.00004 0.00200 -0.00203 -0.00003 0.93899 D67 -0.11267 -0.00003 0.00104 -0.00157 -0.00053 -0.11320 D68 2.98950 0.00000 0.00434 -0.00398 0.00036 2.98987 D69 0.01008 0.00004 0.00208 -0.00153 0.00055 0.01063 D70 -3.13286 -0.00000 0.00187 -0.00185 0.00003 -3.13283 D71 3.13994 0.00004 -0.00057 0.00093 0.00036 3.14030 D72 -0.00300 -0.00000 -0.00078 0.00061 -0.00016 -0.00316 D73 3.13296 -0.00001 -0.00208 0.00202 -0.00006 3.13290 D74 0.00082 0.00001 -0.00239 0.00262 0.00022 0.00104 D75 0.00276 -0.00000 0.00048 -0.00036 0.00013 0.00289 D76 -3.12938 0.00001 0.00017 0.00024 0.00041 -3.12897 D77 -3.14142 -0.00004 0.00033 -0.00076 -0.00043 3.14134 D78 0.00109 -0.00003 0.00031 -0.00068 -0.00038 0.00072 D79 0.00148 0.00001 0.00053 -0.00045 0.00008 0.00156 D80 -3.13919 0.00001 0.00051 -0.00037 0.00013 -3.13906 D81 -0.00109 0.00001 0.00002 -0.00004 -0.00001 -0.00110 D82 -3.14073 0.00000 -0.00055 0.00056 0.00001 -3.14072 D83 3.13091 -0.00001 0.00031 -0.00061 -0.00030 3.13061 D84 -0.00872 -0.00001 -0.00027 -0.00002 -0.00028 -0.00900 D85 0.00345 -0.00001 -0.00040 0.00060 0.00020 0.00365 D86 -3.13466 -0.00000 -0.00009 0.00033 0.00024 -3.13442 D87 3.14085 -0.00000 -0.00030 0.00029 -0.00001 3.14083 D88 0.00274 0.00000 0.00001 0.00002 0.00002 0.00276 D89 -3.02261 -0.00000 0.00171 -0.00204 -0.00033 -3.02294 D90 0.12019 -0.00001 0.00184 -0.00232 -0.00048 0.11971 D91 0.12336 -0.00001 0.00160 -0.00171 -0.00011 0.12325 D92 -3.01703 -0.00001 0.00173 -0.00199 -0.00026 -3.01728 D93 3.14154 0.00000 0.00001 -0.00006 -0.00005 3.14149 D94 0.00042 -0.00000 0.00004 0.00001 0.00004 0.00047 D95 -0.00098 -0.00001 0.00003 -0.00013 -0.00010 -0.00108 D96 3.14109 -0.00001 0.00006 -0.00007 -0.00001 3.14108 D97 3.14148 -0.00001 -0.00027 0.00029 0.00002 3.14149 D98 -0.00060 -0.00000 -0.00030 0.00022 -0.00008 -0.00067 D99 -0.00205 -0.00000 0.00030 -0.00030 -0.00000 -0.00205 D100 3.13907 0.00000 0.00027 -0.00037 -0.00010 3.13897 D101 -3.13531 -0.00000 0.00037 -0.00048 -0.00011 -3.13542 D102 0.01461 0.00000 0.00102 -0.00105 -0.00003 0.01458 D103 0.00510 0.00000 0.00024 -0.00020 0.00003 0.00513 D104 -3.12817 0.00001 0.00089 -0.00078 0.00011 -3.12805 D105 3.13617 0.00000 -0.00045 0.00054 0.00009 3.13626 D106 -0.00441 -0.00000 -0.00087 0.00095 0.00008 -0.00433 D107 -0.00426 -0.00000 -0.00033 0.00028 -0.00005 -0.00431 D108 3.13835 -0.00001 -0.00075 0.00068 -0.00006 3.13828 D109 -0.00257 -0.00000 -0.00001 -0.00001 -0.00001 -0.00259 D110 -3.13987 0.00000 0.00020 -0.00015 0.00005 -3.13982 D111 3.13083 -0.00001 -0.00065 0.00056 -0.00009 3.13074 D112 -0.00646 -0.00000 -0.00045 0.00042 -0.00003 -0.00649 D113 0.00092 0.00000 0.00019 -0.00013 0.00005 0.00097 D114 -3.13975 -0.00000 -0.00001 -0.00003 -0.00004 -3.13979 D115 3.14148 0.00000 0.00061 -0.00054 0.00006 3.14154 D116 0.00081 0.00000 0.00041 -0.00044 -0.00003 0.00078 D117 -0.00088 0.00000 -0.00014 0.00015 0.00001 -0.00087 D118 -3.14150 0.00000 0.00011 -0.00001 0.00009 -3.14140 D119 3.13644 -0.00000 -0.00034 0.00029 -0.00005 3.13638 D120 -0.00418 0.00000 -0.00009 0.00012 0.00003 -0.00415 D121 0.00170 -0.00000 0.00005 -0.00008 -0.00003 0.00167 D122 -3.14087 -0.00000 -0.00020 0.00008 -0.00011 -3.14098 D123 -3.14081 0.00000 0.00025 -0.00019 0.00006 -3.14075 D124 -0.00020 -0.00000 0.00000 -0.00002 -0.00002 -0.00022 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.084230 0.001800 NO RMS Displacement 0.011084 0.001200 NO Predicted change in Energy=-1.185243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.733713 -1.727985 2.551518 2 9 0 -3.572081 -1.087442 1.774970 3 9 0 -7.073634 -1.194465 -1.345650 4 8 0 -0.927625 0.274277 -1.331025 5 7 0 -2.111554 2.077832 0.687157 6 7 0 1.554759 -1.021145 0.221819 7 7 0 -1.797480 2.799952 -0.422134 8 7 0 -3.424807 3.834365 0.749189 9 7 0 8.692695 0.961689 -1.594548 10 6 0 -1.585465 -0.212353 -0.175355 11 6 0 -0.890796 -1.567736 0.218868 12 6 0 -1.425720 0.822796 0.972359 13 6 0 -3.077124 -0.473956 -0.475975 14 6 0 -0.801199 -2.527621 -0.980868 15 6 0 0.475528 -1.385036 0.839206 16 6 0 -3.991705 -0.898177 0.488266 17 6 0 -3.586657 -0.305820 -1.768279 18 6 0 2.657239 -0.976314 1.054594 19 6 0 -5.330043 -1.146794 0.233167 20 6 0 -4.923398 -0.541987 -2.079113 21 6 0 -3.085160 2.714056 1.367374 22 6 0 2.398182 -1.325609 2.356489 23 6 0 -5.770387 -0.959016 -1.066668 24 6 0 3.960809 -0.569479 0.499262 25 6 0 -2.614027 3.839380 -0.339492 26 6 0 5.140359 -0.639697 1.258939 27 6 0 4.040838 -0.096655 -0.820397 28 6 0 6.357715 -0.246847 0.725739 29 6 0 5.254704 0.298178 -1.363894 30 6 0 6.424638 0.227209 -0.593953 31 6 0 7.677944 0.633120 -1.147775 32 1 0 -1.524863 -2.025519 0.980642 33 1 0 -0.364121 1.037302 1.098956 34 1 0 -1.824787 0.441109 1.909622 35 1 0 -0.157849 -2.112528 -1.755270 36 1 0 -1.790317 -2.711321 -1.404123 37 1 0 -0.385015 -3.484037 -0.657447 38 1 0 -1.073673 1.235921 -1.386385 39 1 0 -2.905797 0.010695 -2.546495 40 1 0 -5.997652 -1.472430 1.019544 41 1 0 -5.301821 -0.408000 -3.084185 42 1 0 -3.501966 2.336673 2.288320 43 1 0 3.072955 -1.366569 3.196331 44 1 0 -2.618373 4.619979 -1.084583 45 1 0 5.114857 -1.011583 2.275665 46 1 0 3.137615 -0.042415 -1.413099 47 1 0 7.259514 -0.307795 1.322049 48 1 0 5.302635 0.662614 -2.382553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.421898 0.000000 3 F 8.742266 4.691545 0.000000 4 O 4.673674 4.300539 6.319085 0.000000 5 N 5.104471 3.651771 6.281916 2.954244 0.000000 6 N 2.569287 5.357347 8.771326 3.201823 4.823075 7 N 5.979277 4.805029 6.681770 2.821660 1.360378 8 N 7.175055 5.029721 6.556784 4.820522 2.194058 9 N 9.368544 12.883219 15.915027 9.648447 11.098817 10 C 3.887359 2.918252 5.696853 1.416027 2.503127 11 C 2.847097 3.137105 6.388625 2.407599 3.872946 12 C 3.696400 2.983297 6.429731 2.419618 1.458364 13 C 5.026010 2.384975 4.153018 2.431318 2.965944 14 C 3.933590 4.164919 6.422913 2.826522 5.070457 15 C 1.765301 4.165016 7.861282 3.071166 4.325225 16 C 5.222563 1.366570 3.598516 3.751407 3.525785 17 C 6.272862 3.628466 3.623163 2.756475 3.726512 18 C 2.550636 6.271820 10.024901 4.484017 5.674875 19 C 6.517796 2.339040 2.352667 4.883382 4.578536 20 C 7.406230 4.120381 2.363728 4.146339 4.735205 21 C 5.976430 3.854168 6.208459 4.229519 1.347362 22 C 1.723485 6.003244 10.170464 5.217124 5.891333 23 C 7.482372 3.594989 1.353410 5.004322 5.068077 24 C 3.996004 7.657687 11.205054 5.287595 6.627002 25 C 7.110615 5.446319 6.800003 4.066577 2.099890 26 C 4.719498 8.739186 12.500931 6.660607 7.765445 27 C 4.996812 8.103958 11.180901 5.008388 6.697241 28 C 6.095625 10.020396 13.623133 7.588018 8.782604 29 C 6.314678 9.470193 12.418383 6.182463 7.850843 30 C 6.789949 10.357340 13.593732 7.389266 8.827945 31 C 8.214739 11.750142 14.865674 8.614996 10.064216 32 H 2.767190 2.387896 6.073808 3.315050 4.155458 33 H 3.310889 3.906730 7.481606 2.608553 2.075042 34 H 3.415102 2.325432 6.389232 3.366679 2.062891 35 H 4.414882 5.017010 6.988470 2.543497 5.228913 36 H 4.794244 3.989775 5.497064 3.108597 5.235708 37 H 3.825275 4.670944 7.103055 3.856560 5.976896 38 H 5.249616 4.651261 6.473636 0.974246 2.466898 39 H 6.500675 4.508315 4.501700 2.336666 3.919233 40 H 6.908221 2.569489 2.613263 5.855026 5.274144 41 H 8.362487 5.202407 2.603911 4.761582 5.529936 42 H 5.876367 3.463091 6.199313 4.896975 2.136344 43 H 2.453254 6.801079 11.118114 6.260508 6.711109 44 H 8.047009 6.454553 7.329751 4.669527 3.139815 45 H 4.447893 8.701686 12.716394 7.153547 8.018033 46 H 4.933364 7.501726 10.276253 4.078383 6.038237 47 H 6.790775 10.869060 14.606229 8.625941 9.690780 48 H 7.136882 9.955315 12.557704 6.330297 8.148384 6 7 8 9 10 6 N 0.000000 7 N 5.123765 0.000000 8 N 6.974967 2.256147 0.000000 9 N 7.627644 10.714361 12.671986 0.000000 10 C 3.266940 3.029824 4.540252 10.441889 0.000000 11 C 2.505894 4.506624 5.990421 10.076198 1.573226 12 C 3.584227 2.447849 3.621561 10.439857 1.553802 13 C 4.716001 3.515517 4.492609 11.909698 1.543974 14 C 3.044086 5.448651 7.095864 10.133406 2.573789 15 C 1.295501 4.926629 6.516353 8.885500 2.579188 16 C 5.554222 4.395408 4.773511 12.988119 2.588579 17 C 5.559347 3.828718 4.848192 12.345819 2.559475 18 C 1.382385 6.023739 7.760618 6.870265 4.482962 19 C 6.885957 5.337156 5.357999 14.297672 3.880971 20 C 6.891327 4.866775 5.421948 13.707437 3.856780 21 C 6.065713 2.206317 1.323859 12.270356 3.632213 22 C 2.315358 6.507271 7.944554 7.775817 4.849641 23 C 7.437863 5.507201 5.636983 14.599606 4.343445 24 C 2.463749 6.734978 8.602536 5.396226 5.598554 25 C 6.427951 1.324383 1.357430 11.734489 4.183470 26 C 3.752019 7.924064 9.676732 4.829691 6.890321 27 C 2.849822 6.529541 8.582096 4.833133 5.664340 28 C 4.890998 8.781104 10.599744 3.506626 7.994202 29 C 4.236118 7.541823 9.607479 3.509021 6.961407 30 C 5.093093 8.616945 10.574836 2.585485 8.033068 31 C 6.488896 9.747070 11.709719 1.156410 9.352602 32 H 3.326958 5.032621 6.164543 10.952329 2.151179 33 H 2.947656 2.734075 4.160973 9.449159 2.162680 34 H 4.050703 3.316922 3.926939 11.098092 2.198049 35 H 2.834258 5.347719 7.232625 9.370633 2.853924 36 H 4.085328 5.598079 7.081971 11.109491 2.792253 37 H 3.256019 6.445071 8.048476 10.151229 3.518154 38 H 3.819597 1.974808 4.103707 9.772435 1.956022 39 H 5.350216 3.677123 5.074579 11.676284 2.723111 40 H 7.607820 6.162234 5.903786 15.118356 4.741621 41 H 7.636642 5.445905 6.017939 14.140069 4.723439 42 H 6.412163 3.235191 2.148944 12.871558 4.029914 43 H 3.357374 7.360321 8.675202 7.743048 5.865267 44 H 7.137506 2.103616 2.151801 11.898883 5.024443 45 H 4.110070 8.341841 9.936759 5.627902 7.179177 46 H 2.477156 5.780677 7.922771 5.648014 4.885527 47 H 5.853513 9.732904 11.473464 3.488859 8.971342 48 H 4.864605 7.669621 9.799799 3.493266 7.285823 11 12 13 14 15 11 C 0.000000 12 C 2.562915 0.000000 13 C 2.541494 2.550759 0.000000 14 C 1.539083 3.928157 3.106814 0.000000 15 C 1.511635 2.916675 3.896294 2.499641 0.000000 16 C 3.183791 3.127359 1.395057 3.872050 4.507368 17 C 3.578946 3.668041 1.399266 3.648999 4.946214 18 C 3.692800 4.462523 5.956335 4.302378 2.230091 19 C 4.459183 4.435023 2.455858 4.887841 5.841977 20 C 4.753394 4.838168 2.446101 4.705466 6.194814 21 C 4.946518 2.546889 3.682583 6.181092 5.455274 22 C 3.930067 4.599313 6.223114 4.776906 2.449955 23 C 5.082671 5.119436 2.799619 5.211594 6.544104 24 C 4.961171 5.583632 7.105823 5.357409 3.595536 25 C 5.702473 3.497543 4.340271 6.651046 6.182977 26 C 6.190140 6.733082 8.400263 6.624432 4.742610 27 C 5.250254 5.826029 7.136271 5.420394 4.138314 28 C 7.385295 7.860459 9.513773 7.704836 5.992368 29 C 6.614676 7.096574 8.414508 6.693715 5.525159 30 C 7.576152 8.027214 9.528327 7.742836 6.328127 31 C 8.951803 9.349205 10.832747 9.050636 7.739240 32 H 1.091745 2.850052 2.634121 2.150191 2.105181 33 H 2.799672 1.090427 3.482052 4.150347 2.576859 34 H 2.786834 1.087843 2.845482 4.268024 3.126027 35 H 2.175140 4.202807 3.583808 1.088991 2.767981 36 H 2.179685 4.274410 2.742834 1.091441 3.453348 37 H 2.167015 4.721032 4.042397 1.092035 2.717776 38 H 3.235858 2.420389 2.786815 3.795120 3.771299 39 H 3.768144 3.902880 2.133376 3.650147 4.984416 40 H 5.170120 5.115941 3.429725 5.667292 6.476281 41 H 5.631367 5.744091 3.428759 5.401142 7.051622 42 H 5.132762 2.886931 3.965028 6.453145 5.636622 43 H 4.961559 5.475166 7.218452 5.814301 3.507563 44 H 6.555251 4.480182 5.150633 7.375707 7.023773 45 H 6.372408 6.916841 8.658470 6.921207 4.870960 46 H 4.606302 5.221401 6.299794 4.677321 3.736605 47 H 8.320578 8.765490 10.493168 8.672148 6.885932 48 H 7.078167 7.520097 8.668748 7.028450 6.154150 16 17 18 19 20 16 C 0.000000 17 C 2.367900 0.000000 18 C 6.673477 6.885086 0.000000 19 C 1.384931 2.784317 8.031219 0.000000 20 C 2.754334 1.392577 8.214306 2.424416 0.000000 21 C 3.826602 4.382176 6.833141 4.607830 5.085195 22 C 6.671103 7.339754 1.372607 8.016604 8.596172 23 C 2.363309 2.384869 8.690508 1.385184 1.384322 24 C 7.959312 7.885145 1.474180 9.312574 9.250833 25 C 5.002762 4.491116 7.274657 5.706717 5.249367 26 C 9.168170 9.243177 2.514150 10.532743 10.603365 27 C 8.177823 7.689012 2.490730 9.488214 9.063124 28 C 10.372614 10.252518 3.785999 11.732699 11.628320 29 C 9.505675 8.871190 3.770973 10.801640 10.237733 30 C 10.532706 10.094017 4.284795 11.863580 11.470627 31 C 11.882854 11.320683 5.713859 13.201622 12.690236 32 H 2.756564 3.842516 4.312340 3.976213 4.807599 33 H 4.156728 4.517715 3.631148 5.493655 5.777653 34 H 2.917100 4.145968 4.777941 4.197471 5.145666 35 H 4.605058 3.875705 4.136549 5.624777 5.028115 36 H 3.422680 3.024217 5.369943 4.202157 3.870119 37 H 4.583399 4.646022 4.298263 5.541588 5.592291 38 H 4.072297 2.972860 4.977155 5.139744 4.296651 39 H 3.348884 1.081375 6.699956 3.865653 2.143506 40 H 2.153101 3.865984 8.669169 1.081725 3.409020 41 H 3.836546 2.164218 8.988833 3.398741 1.082279 42 H 3.734206 4.842100 7.101673 4.438475 5.420482 43 H 7.580397 8.373946 2.216338 8.912856 9.615191 44 H 5.899995 5.066409 7.982898 6.507326 5.740045 45 H 9.281009 9.621223 2.744475 10.643590 10.952222 46 H 7.427969 6.738796 2.681872 8.696613 8.103893 47 H 11.297508 11.277835 4.658260 12.664381 12.650933 48 H 9.852027 8.962963 4.636614 11.098189 10.301208 21 22 23 24 25 21 C 0.000000 22 C 6.882172 0.000000 23 C 5.160084 8.864418 0.000000 24 C 7.821822 2.542210 9.864079 0.000000 25 C 2.098025 7.685549 5.789301 7.960529 0.000000 26 C 8.883613 3.032264 11.160411 1.404769 9.096571 27 C 7.966573 3.781700 9.852129 1.404089 7.746668 28 C 9.916982 4.415991 12.280503 2.429103 9.915852 29 C 9.102177 4.963633 11.100519 2.428650 8.689445 30 C 10.023346 5.227686 12.261697 2.810744 9.737042 31 C 11.247252 6.632674 13.542491 4.239818 10.810092 32 H 5.004764 4.215817 4.832533 5.695997 6.109507 33 H 3.207430 3.846435 6.156534 4.652570 3.870768 34 H 2.654970 4.599397 5.136771 6.040160 4.150863 35 H 6.451044 4.905008 5.771079 4.942394 6.592606 36 H 6.228365 5.797062 4.361812 6.425404 6.687573 37 H 7.057410 4.635602 5.961998 5.358993 7.661725 38 H 3.716739 5.711771 5.194140 5.671080 3.201042 39 H 4.760116 7.345554 3.366913 7.534157 4.428863 40 H 5.111777 8.502882 2.160445 10.012840 6.442920 41 H 5.871729 9.472751 2.143257 9.932950 5.726938 42 H 1.079022 6.944688 5.221422 8.206062 3.154673 43 H 7.610451 1.078113 9.825678 2.949207 8.482082 44 H 3.140465 8.506281 6.407862 8.527876 1.079127 45 H 9.052384 2.735958 11.386943 2.163999 9.492446 46 H 7.352013 4.050080 8.961733 2.147689 7.021563 47 H 10.777102 5.073319 13.263046 3.409826 10.837278 48 H 9.414110 5.903169 11.268232 3.409312 8.771515 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385853 2.789447 0.000000 29 C 2.787819 1.387355 2.424923 0.000000 30 C 2.415390 2.416333 1.403851 1.402351 0.000000 31 C 3.721783 3.724015 2.455077 2.455806 1.429076 32 H 6.813453 6.159650 8.084781 7.540488 8.411225 33 H 5.756494 4.936947 6.853569 6.179250 7.043397 34 H 7.078474 6.492130 8.296276 7.800996 8.623610 35 H 6.271020 4.750442 7.217253 5.938047 7.081818 36 H 7.708293 6.417131 8.774985 7.661007 8.762238 37 H 6.503272 5.575758 7.606379 6.827199 7.755562 38 H 7.009271 5.315480 7.866714 6.397518 7.607241 39 H 8.924403 7.158679 9.827843 8.250756 9.535005 40 H 11.171662 10.298029 12.419479 11.637497 12.641417 41 H 11.311743 9.618054 12.267285 10.719064 12.004774 42 H 9.198270 8.513465 10.311621 9.704298 10.549635 43 H 2.925062 4.322451 4.259959 5.322317 5.304730 44 H 9.661998 8.164651 10.369832 8.985618 10.065445 45 H 1.082905 3.402383 2.128800 3.870584 3.388930 46 H 3.392273 1.081688 3.871107 2.144876 3.398267 47 H 2.145917 3.872277 1.082840 3.405988 2.157385 48 H 3.870764 2.146848 3.406141 1.082949 2.155820 31 32 33 34 35 31 C 0.000000 32 H 9.812756 0.000000 33 H 8.359783 3.277528 0.000000 34 H 9.984310 2.652774 1.773745 0.000000 35 H 8.325099 3.059660 4.255653 4.767723 0.000000 36 H 10.044847 2.495575 4.727749 4.573829 1.773925 37 H 9.066570 2.471814 4.850555 4.906074 1.771400 38 H 8.775597 4.055044 2.592263 3.472688 3.490977 39 H 10.693896 4.300447 4.561069 4.605521 3.561648 40 H 14.005446 4.507023 6.167797 4.676181 6.497124 41 H 13.164646 5.779672 6.630871 6.144011 5.579596 42 H 11.819442 4.964642 3.598474 2.559199 6.879617 43 H 6.638971 5.146204 4.689464 5.376913 5.959269 44 H 11.041430 7.044399 4.762884 5.201730 7.199350 45 H 4.581965 6.840397 5.966722 7.099504 6.727699 46 H 4.597970 5.603695 4.442788 5.991637 3.906728 47 H 2.675898 8.957255 7.744603 9.134037 8.230688 48 H 2.677245 8.071671 6.661338 8.322979 6.157254 36 37 38 39 40 36 H 0.000000 37 H 1.769036 0.000000 38 H 4.011810 4.825309 0.000000 39 H 3.155738 4.704891 2.490726 0.000000 40 H 5.011056 6.193590 6.113037 4.947308 0.000000 41 H 4.523115 6.286975 4.843784 2.491054 4.296252 42 H 6.484298 7.230047 4.540013 5.398243 4.727315 43 H 6.828172 5.593998 6.705875 8.403712 9.328746 44 H 7.384832 8.416971 3.732161 4.844099 7.277659 45 H 8.006958 6.705577 7.533909 9.414307 11.192768 46 H 5.604253 4.982438 4.401114 6.149003 9.561160 47 H 9.752353 8.511506 8.897229 10.881205 13.311661 48 H 7.915221 7.247073 6.479069 8.235911 11.992879 41 42 43 44 45 41 H 0.000000 42 H 6.295754 0.000000 43 H 10.511927 7.600530 0.000000 44 H 6.039857 4.167817 9.303558 0.000000 45 H 11.730281 9.244490 2.267819 10.139457 0.000000 46 H 8.611055 7.965212 4.796291 7.414664 4.296016 47 H 13.312103 11.123684 4.707570 11.298119 2.450359 48 H 10.681432 10.106459 6.341373 8.949180 4.953504 46 47 48 46 H 0.000000 47 H 4.953939 0.000000 48 H 2.474716 4.300598 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2708265 0.0619088 0.0588037 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.4852420334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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 off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.93D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-11098.chk" B after Tr= 0.000220 0.000395 0.000449 Rot= 1.000000 -0.000040 -0.000051 -0.000008 Ang= -0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42638700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1642 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1657 1457. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81325914 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000067599 0.000005366 -0.000044181 2 9 0.000043229 -0.000085192 -0.000024915 3 9 0.000024326 0.000007754 0.000019040 4 8 0.000015040 -0.000226806 0.000015094 5 7 -0.000101676 -0.000201940 0.000051070 6 7 0.000016388 -0.000037149 0.000070728 7 7 -0.000125241 0.000172018 0.000154006 8 7 0.000132099 -0.000066869 -0.000121962 9 7 -0.000098208 -0.000028726 0.000041510 10 6 0.000038467 0.000054351 0.000002188 11 6 0.000000303 0.000036919 -0.000116819 12 6 0.000064667 0.000081377 0.000016744 13 6 0.000053557 0.000049010 -0.000098023 14 6 -0.000001313 0.000010182 0.000013751 15 6 0.000101146 -0.000108614 0.000064202 16 6 0.000016767 -0.000016173 0.000044163 17 6 0.000068696 -0.000046234 0.000041664 18 6 -0.000028631 0.000082148 -0.000059144 19 6 -0.000031291 0.000003890 -0.000019331 20 6 -0.000070431 -0.000036187 0.000025985 21 6 0.000132675 0.000062877 -0.000001275 22 6 0.000022115 -0.000036792 0.000020953 23 6 -0.000003567 0.000001466 -0.000046135 24 6 0.000034917 0.000005259 -0.000039375 25 6 -0.000146899 0.000163209 -0.000070318 26 6 -0.000022822 0.000037225 -0.000088352 27 6 -0.000040931 -0.000032196 0.000067501 28 6 -0.000103045 0.000004285 -0.000061254 29 6 0.000051087 -0.000035957 0.000133267 30 6 0.000005496 0.000006760 -0.000017264 31 6 0.000179534 0.000052339 -0.000070137 32 1 -0.000056201 -0.000074222 0.000073540 33 1 -0.000025070 0.000012536 -0.000027336 34 1 -0.000008934 0.000010715 -0.000019762 35 1 -0.000022523 0.000027472 0.000067448 36 1 -0.000058428 0.000014856 -0.000013806 37 1 -0.000007360 -0.000021750 0.000007628 38 1 0.000014553 0.000117491 -0.000032505 39 1 0.000057457 0.000029671 0.000014212 40 1 0.000003825 0.000005515 -0.000014629 41 1 -0.000004656 -0.000002378 0.000021638 42 1 -0.000030914 -0.000007948 0.000024450 43 1 0.000004339 -0.000001459 -0.000017018 44 1 -0.000009668 0.000027301 -0.000010370 45 1 -0.000012058 -0.000016168 0.000031438 46 1 -0.000049129 -0.000016759 0.000016190 47 1 0.000023722 0.000013162 -0.000023331 48 1 0.000022188 0.000004365 -0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226806 RMS 0.000063507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280066 RMS 0.000062214 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.27D-06 DEPred=-1.19D-05 R= 3.61D-01 Trust test= 3.61D-01 RLast= 4.20D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00341 0.00623 0.00721 0.00833 Eigenvalues --- 0.00918 0.01105 0.01170 0.01451 0.01580 Eigenvalues --- 0.01613 0.01690 0.01695 0.01747 0.01754 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02128 0.02141 0.02155 0.02156 0.02163 Eigenvalues --- 0.02186 0.02195 0.02226 0.02237 0.02259 Eigenvalues --- 0.02279 0.02284 0.02289 0.02347 0.02451 Eigenvalues --- 0.02495 0.02526 0.02798 0.03679 0.04687 Eigenvalues --- 0.04831 0.05043 0.05436 0.05503 0.05628 Eigenvalues --- 0.05860 0.06570 0.07302 0.09405 0.12894 Eigenvalues --- 0.14809 0.15929 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16012 0.16104 0.16991 Eigenvalues --- 0.17403 0.18635 0.19376 0.21873 0.22112 Eigenvalues --- 0.22399 0.22643 0.22886 0.23469 0.23656 Eigenvalues --- 0.23963 0.24259 0.24684 0.24816 0.24839 Eigenvalues --- 0.24994 0.25000 0.25000 0.25000 0.25062 Eigenvalues --- 0.25405 0.26255 0.27071 0.28189 0.28467 Eigenvalues --- 0.28654 0.30444 0.31465 0.32173 0.34564 Eigenvalues --- 0.34617 0.34674 0.34775 0.35003 0.35202 Eigenvalues --- 0.35237 0.35573 0.35616 0.35635 0.35715 Eigenvalues --- 0.35750 0.35791 0.35806 0.36079 0.36124 Eigenvalues --- 0.36227 0.37983 0.40973 0.41399 0.41944 Eigenvalues --- 0.42331 0.42728 0.43227 0.44826 0.45072 Eigenvalues --- 0.45859 0.46407 0.46844 0.46938 0.47287 Eigenvalues --- 0.47562 0.47866 0.48201 0.48503 0.50748 Eigenvalues --- 0.50930 0.52047 0.52959 0.53911 0.57611 Eigenvalues --- 0.60917 0.65378 1.30323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-8.00087634D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.43569 0.36785 0.15228 0.03903 0.00515 Iteration 1 RMS(Cart)= 0.00862580 RMS(Int)= 0.00000712 Iteration 2 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33593 -0.00005 0.00019 -0.00041 -0.00022 3.33571 R2 3.25691 0.00007 0.00007 0.00007 0.00014 3.25706 R3 2.58244 0.00000 0.00005 -0.00006 -0.00002 2.58243 R4 2.55757 -0.00003 -0.00024 0.00031 0.00007 2.55764 R5 2.67590 -0.00001 0.00002 -0.00009 -0.00007 2.67584 R6 1.84106 0.00012 0.00004 0.00002 0.00006 1.84111 R7 2.57074 0.00012 0.00024 -0.00031 -0.00007 2.57067 R8 2.75591 0.00019 -0.00003 0.00028 0.00026 2.75617 R9 2.54615 -0.00002 -0.00002 0.00004 0.00003 2.54617 R10 2.44814 -0.00007 -0.00003 -0.00004 -0.00008 2.44806 R11 2.61233 -0.00010 0.00019 -0.00049 -0.00030 2.61203 R12 2.50272 0.00006 -0.00005 0.00017 0.00011 2.50283 R13 2.50173 0.00006 0.00011 -0.00021 -0.00009 2.50164 R14 2.56517 -0.00016 0.00006 -0.00032 -0.00025 2.56492 R15 2.18530 -0.00011 0.00001 -0.00008 -0.00007 2.18522 R16 2.97297 0.00007 0.00068 -0.00097 -0.00030 2.97267 R17 2.93626 0.00015 0.00030 -0.00024 0.00005 2.93631 R18 2.91769 -0.00013 0.00015 -0.00064 -0.00048 2.91720 R19 2.90844 -0.00008 0.00011 -0.00040 -0.00029 2.90815 R20 2.85658 0.00003 0.00011 -0.00013 -0.00002 2.85656 R21 2.06310 0.00012 -0.00009 0.00035 0.00025 2.06335 R22 2.06061 -0.00003 -0.00004 0.00004 -0.00001 2.06060 R23 2.05572 -0.00002 -0.00009 0.00019 0.00010 2.05582 R24 2.63628 -0.00000 0.00001 -0.00008 -0.00006 2.63621 R25 2.64423 -0.00009 0.00012 -0.00037 -0.00024 2.64399 R26 2.05789 -0.00005 -0.00004 -0.00003 -0.00007 2.05782 R27 2.06252 0.00006 -0.00001 0.00015 0.00014 2.06266 R28 2.06365 0.00002 -0.00003 0.00009 0.00006 2.06371 R29 2.61714 0.00002 -0.00007 0.00015 0.00008 2.61722 R30 2.63159 0.00006 -0.00010 0.00025 0.00015 2.63174 R31 2.04350 0.00003 -0.00001 0.00009 0.00007 2.04358 R32 2.59385 0.00003 -0.00010 0.00022 0.00012 2.59397 R33 2.78580 -0.00001 0.00009 -0.00018 -0.00009 2.78571 R34 2.61762 -0.00001 0.00009 -0.00016 -0.00007 2.61755 R35 2.04416 -0.00001 0.00003 -0.00009 -0.00006 2.04411 R36 2.61599 -0.00004 0.00009 -0.00019 -0.00010 2.61589 R37 2.04521 -0.00002 0.00005 -0.00012 -0.00007 2.04514 R38 2.03906 0.00004 0.00001 0.00005 0.00006 2.03912 R39 2.03734 -0.00001 0.00004 -0.00010 -0.00006 2.03728 R40 2.65463 -0.00007 0.00002 -0.00015 -0.00013 2.65450 R41 2.65334 -0.00011 0.00025 -0.00063 -0.00038 2.65297 R42 2.03925 0.00003 0.00005 -0.00004 0.00001 2.03927 R43 2.61888 0.00001 -0.00008 0.00016 0.00008 2.61896 R44 2.04639 0.00004 0.00001 0.00006 0.00007 2.04646 R45 2.62172 0.00006 -0.00012 0.00030 0.00018 2.62190 R46 2.04409 0.00003 -0.00008 0.00020 0.00012 2.04422 R47 2.65289 -0.00006 0.00011 -0.00030 -0.00019 2.65270 R48 2.04627 0.00001 0.00002 -0.00002 0.00000 2.04627 R49 2.65006 -0.00006 0.00006 -0.00021 -0.00015 2.64991 R50 2.04648 0.00000 0.00004 -0.00006 -0.00002 2.04646 R51 2.70056 0.00009 -0.00010 0.00035 0.00024 2.70081 A1 1.55692 -0.00003 0.00010 -0.00024 -0.00014 1.55679 A2 1.89225 0.00007 0.00051 -0.00073 -0.00022 1.89203 A3 2.10332 0.00028 0.00020 0.00014 0.00034 2.10366 A4 1.90482 -0.00020 -0.00015 -0.00017 -0.00032 1.90449 A5 2.27504 -0.00008 -0.00005 0.00004 -0.00001 2.27503 A6 1.96752 0.00005 0.00016 -0.00015 0.00001 1.96754 A7 1.79608 0.00018 0.00066 -0.00069 -0.00003 1.79606 A8 1.79712 0.00011 0.00084 -0.00122 -0.00038 1.79674 A9 1.87072 -0.00001 0.00035 -0.00062 -0.00027 1.87045 A10 1.90300 -0.00002 0.00027 -0.00010 0.00017 1.90318 A11 1.92639 0.00003 -0.00021 0.00011 -0.00010 1.92629 A12 1.92140 0.00018 0.00007 0.00089 0.00096 1.92236 A13 1.90648 -0.00020 -0.00040 -0.00040 -0.00081 1.90567 A14 1.93480 0.00003 -0.00007 0.00011 0.00004 1.93485 A15 1.94732 -0.00014 0.00009 -0.00085 -0.00076 1.94655 A16 1.97993 0.00015 0.00048 -0.00013 0.00035 1.98029 A17 1.85422 0.00001 -0.00022 0.00057 0.00035 1.85457 A18 1.92054 -0.00001 0.00009 -0.00019 -0.00010 1.92044 A19 1.89253 0.00001 -0.00033 0.00021 -0.00013 1.89240 A20 1.86428 -0.00003 -0.00018 0.00052 0.00034 1.86462 A21 1.96115 0.00024 0.00032 0.00003 0.00035 1.96151 A22 1.88731 -0.00001 -0.00000 0.00027 0.00026 1.88758 A23 1.87331 -0.00015 -0.00024 -0.00012 -0.00036 1.87295 A24 1.89326 -0.00007 0.00017 -0.00036 -0.00019 1.89307 A25 1.94437 -0.00005 -0.00020 0.00001 -0.00019 1.94418 A26 1.90301 0.00004 -0.00006 0.00019 0.00013 1.90314 A27 2.15354 0.00000 0.00014 -0.00040 -0.00025 2.15329 A28 2.10746 -0.00005 -0.00010 0.00016 0.00007 2.10752 A29 2.02212 0.00004 -0.00004 0.00022 0.00017 2.02230 A30 1.92943 -0.00008 0.00004 -0.00048 -0.00045 1.92898 A31 1.93318 -0.00002 0.00001 -0.00016 -0.00015 1.93303 A32 1.91510 0.00002 -0.00006 0.00027 0.00022 1.91532 A33 1.90052 0.00004 0.00002 0.00003 0.00006 1.90057 A34 1.89578 0.00003 0.00006 0.00010 0.00016 1.89594 A35 1.88896 0.00001 -0.00007 0.00025 0.00018 1.88914 A36 1.97685 0.00001 -0.00020 0.00037 0.00017 1.97702 A37 2.10223 0.00007 0.00012 0.00004 0.00016 2.10240 A38 2.20354 -0.00009 0.00006 -0.00037 -0.00031 2.20323 A39 2.08472 -0.00002 0.00007 -0.00024 -0.00017 2.08455 A40 2.03231 0.00005 -0.00009 0.00035 0.00027 2.03257 A41 2.16616 -0.00003 0.00002 -0.00011 -0.00009 2.16606 A42 2.13567 -0.00002 0.00002 -0.00014 -0.00011 2.13556 A43 2.06070 -0.00004 -0.00009 -0.00004 -0.00013 2.06057 A44 2.08677 0.00006 0.00007 0.00018 0.00025 2.08702 A45 1.99612 -0.00003 -0.00004 -0.00002 -0.00006 1.99606 A46 2.07972 -0.00008 0.00030 -0.00078 -0.00048 2.07924 A47 2.20734 0.00010 -0.00027 0.00081 0.00054 2.20788 A48 2.04397 0.00000 0.00005 -0.00008 -0.00003 2.04394 A49 2.11361 0.00001 -0.00001 0.00006 0.00004 2.11365 A50 2.12561 -0.00001 -0.00004 0.00002 -0.00002 2.12560 A51 2.06594 0.00000 0.00004 -0.00003 0.00001 2.06595 A52 2.11990 0.00001 0.00004 -0.00002 0.00002 2.11993 A53 2.09735 -0.00001 -0.00008 0.00004 -0.00004 2.09731 A54 1.92756 0.00006 -0.00042 0.00087 0.00045 1.92801 A55 2.14703 -0.00002 0.00001 -0.00003 -0.00001 2.14701 A56 2.20858 -0.00004 0.00041 -0.00084 -0.00043 2.20815 A57 1.92731 -0.00002 -0.00002 0.00004 0.00002 1.92733 A58 2.10300 0.00002 0.00010 -0.00010 -0.00000 2.10299 A59 2.25287 -0.00001 -0.00007 0.00006 -0.00001 2.25286 A60 2.06685 -0.00002 0.00008 -0.00016 -0.00009 2.06677 A61 2.08382 0.00001 0.00001 0.00003 0.00004 2.08387 A62 2.13251 0.00000 -0.00009 0.00013 0.00004 2.13255 A63 2.12350 0.00009 -0.00033 0.00087 0.00053 2.12403 A64 2.09138 -0.00007 0.00024 -0.00065 -0.00041 2.09098 A65 2.06831 -0.00002 0.00009 -0.00022 -0.00013 2.06818 A66 1.99918 -0.00016 -0.00093 0.00120 0.00027 1.99946 A67 2.12601 0.00009 0.00040 -0.00041 -0.00002 2.12599 A68 2.15799 0.00006 0.00053 -0.00079 -0.00026 2.15773 A69 2.11221 0.00001 -0.00005 0.00011 0.00006 2.11227 A70 2.10033 -0.00002 0.00002 -0.00012 -0.00010 2.10023 A71 2.07062 0.00001 0.00002 0.00001 0.00003 2.07065 A72 2.11052 -0.00001 -0.00003 -0.00000 -0.00003 2.11049 A73 2.07634 -0.00004 0.00008 -0.00036 -0.00028 2.07607 A74 2.09632 0.00005 -0.00005 0.00036 0.00031 2.09663 A75 2.09356 0.00005 -0.00008 0.00030 0.00022 2.09378 A76 2.09870 0.00001 -0.00005 0.00019 0.00014 2.09884 A77 2.09092 -0.00006 0.00013 -0.00048 -0.00036 2.09056 A78 2.09492 0.00006 -0.00012 0.00043 0.00031 2.09523 A79 2.09785 -0.00001 0.00001 -0.00002 -0.00000 2.09785 A80 2.09041 -0.00005 0.00011 -0.00042 -0.00031 2.09010 A81 2.08684 -0.00009 0.00018 -0.00062 -0.00043 2.08640 A82 2.09674 0.00004 -0.00009 0.00028 0.00019 2.09693 A83 2.09961 0.00006 -0.00009 0.00034 0.00025 2.09986 A84 3.14036 0.00000 0.00007 -0.00013 -0.00006 3.14030 A85 3.14110 -0.00000 0.00001 -0.00023 -0.00022 3.14088 D1 0.00898 -0.00000 -0.00005 -0.00021 -0.00026 0.00872 D2 3.11675 -0.00000 -0.00065 0.00116 0.00051 3.11727 D3 -0.00676 0.00001 0.00026 0.00010 0.00036 -0.00640 D4 3.13166 0.00000 0.00019 -0.00010 0.00009 3.13175 D5 -2.74903 -0.00013 0.00024 -0.00183 -0.00158 -2.75062 D6 -0.66959 0.00006 0.00067 -0.00118 -0.00050 -0.67009 D7 1.45966 0.00010 0.00063 -0.00103 -0.00040 1.45926 D8 3.13650 -0.00001 -0.00008 -0.00020 -0.00028 3.13622 D9 -0.00099 -0.00004 -0.00030 -0.00102 -0.00131 -0.00231 D10 -1.01829 -0.00002 -0.00175 0.00251 0.00076 -1.01753 D11 1.07076 0.00003 -0.00134 0.00226 0.00092 1.07168 D12 3.12150 -0.00001 -0.00154 0.00256 0.00102 3.12252 D13 2.11823 0.00001 -0.00148 0.00352 0.00204 2.12027 D14 -2.07591 0.00006 -0.00107 0.00327 0.00220 -2.07371 D15 -0.02517 0.00002 -0.00127 0.00357 0.00230 -0.02287 D16 -0.00275 0.00004 0.00024 0.00105 0.00130 -0.00146 D17 -3.13799 0.00001 0.00031 -0.00005 0.00026 -3.13773 D18 -3.13972 0.00001 -0.00000 0.00013 0.00013 -3.13959 D19 0.00824 -0.00002 0.00007 -0.00098 -0.00091 0.00733 D20 -0.00856 -0.00001 -0.00018 0.00026 0.00008 -0.00848 D21 -3.11400 -0.00001 0.00045 -0.00121 -0.00076 -3.11476 D22 0.00324 0.00002 0.00040 -0.00019 0.00021 0.00345 D23 -3.13429 0.00000 0.00005 -0.00010 -0.00005 -3.13434 D24 0.00447 0.00003 0.00026 0.00069 0.00095 0.00542 D25 -3.14094 0.00001 0.00020 -0.00005 0.00015 -3.14079 D26 0.00511 -0.00001 -0.00007 -0.00059 -0.00066 0.00444 D27 3.14006 0.00001 -0.00015 0.00056 0.00042 3.14048 D28 -0.00609 -0.00001 -0.00012 -0.00008 -0.00021 -0.00630 D29 3.13940 0.00001 -0.00006 0.00067 0.00062 3.14001 D30 -0.89240 0.00001 -0.00460 -0.00043 -0.00502 -0.89742 D31 1.28862 0.00000 -0.00402 -0.00148 -0.00550 1.28313 D32 -2.95171 0.00006 -0.00411 -0.00055 -0.00466 -2.95638 D33 -2.95995 -0.00006 -0.00517 -0.00043 -0.00560 -2.96555 D34 -0.77893 -0.00006 -0.00459 -0.00148 -0.00607 -0.78500 D35 1.26391 -0.00001 -0.00468 -0.00056 -0.00524 1.25867 D36 1.19491 -0.00008 -0.00487 -0.00088 -0.00574 1.18917 D37 -2.90725 -0.00008 -0.00429 -0.00193 -0.00622 -2.91347 D38 -0.86440 -0.00002 -0.00438 -0.00100 -0.00538 -0.86979 D39 1.14514 0.00009 0.00400 0.00056 0.00457 1.14971 D40 -0.94044 0.00001 0.00369 0.00045 0.00414 -0.93630 D41 -3.03518 0.00003 0.00377 0.00044 0.00422 -3.03097 D42 -3.09043 0.00017 0.00463 0.00027 0.00489 -3.08554 D43 1.10717 0.00008 0.00432 0.00015 0.00447 1.11164 D44 -0.98757 0.00011 0.00440 0.00015 0.00454 -0.98303 D45 -0.97901 0.00005 0.00413 0.00042 0.00455 -0.97446 D46 -3.06459 -0.00003 0.00382 0.00031 0.00412 -3.06046 D47 1.12385 -0.00001 0.00390 0.00030 0.00420 1.12805 D48 -3.08749 -0.00012 -0.00404 -0.00109 -0.00514 -3.09263 D49 0.06659 -0.00009 -0.00430 0.00057 -0.00373 0.06286 D50 1.14311 -0.00001 -0.00411 -0.00016 -0.00426 1.13884 D51 -1.98600 0.00003 -0.00436 0.00150 -0.00286 -1.98886 D52 -0.97711 -0.00011 -0.00389 -0.00107 -0.00496 -0.98207 D53 2.17696 -0.00008 -0.00414 0.00059 -0.00355 2.17341 D54 1.12587 0.00005 0.00136 -0.00040 0.00096 1.12683 D55 -0.98233 0.00007 0.00130 -0.00002 0.00128 -0.98105 D56 -3.06678 0.00005 0.00142 -0.00041 0.00101 -3.06577 D57 -1.08788 -0.00004 0.00059 0.00056 0.00114 -1.08673 D58 3.08711 -0.00002 0.00053 0.00094 0.00147 3.08858 D59 1.00266 -0.00004 0.00065 0.00055 0.00120 1.00386 D60 -3.12114 -0.00001 0.00094 -0.00008 0.00086 -3.12027 D61 1.05385 0.00001 0.00089 0.00030 0.00119 1.05504 D62 -1.03060 -0.00000 0.00100 -0.00008 0.00092 -1.02968 D63 1.92376 0.00006 0.00062 0.00003 0.00065 1.92441 D64 -1.25636 0.00006 -0.00006 0.00161 0.00154 -1.25482 D65 -2.16407 -0.00002 0.00118 -0.00136 -0.00018 -2.16425 D66 0.93899 -0.00002 0.00050 0.00022 0.00072 0.93971 D67 -0.11320 -0.00002 0.00073 -0.00092 -0.00019 -0.11339 D68 2.98987 -0.00002 0.00005 0.00065 0.00070 2.99057 D69 0.01063 -0.00004 -0.00022 0.00017 -0.00005 0.01058 D70 -3.13283 0.00001 -0.00005 0.00048 0.00043 -3.13240 D71 3.14030 -0.00008 0.00003 -0.00142 -0.00139 3.13890 D72 -0.00316 -0.00003 0.00019 -0.00110 -0.00091 -0.00408 D73 3.13290 -0.00001 0.00003 -0.00045 -0.00042 3.13248 D74 0.00104 -0.00003 -0.00020 -0.00042 -0.00063 0.00042 D75 0.00289 0.00003 -0.00021 0.00110 0.00089 0.00378 D76 -3.12897 0.00001 -0.00044 0.00112 0.00068 -3.12829 D77 3.14134 0.00006 0.00011 0.00069 0.00081 -3.14104 D78 0.00072 0.00004 0.00013 0.00046 0.00059 0.00130 D79 0.00156 0.00001 -0.00004 0.00039 0.00034 0.00190 D80 -3.13906 -0.00000 -0.00003 0.00015 0.00012 -3.13894 D81 -0.00110 -0.00001 0.00009 -0.00041 -0.00031 -0.00141 D82 -3.14072 -0.00001 0.00001 -0.00038 -0.00037 -3.14109 D83 3.13061 0.00001 0.00033 -0.00043 -0.00010 3.13051 D84 -0.00900 0.00001 0.00024 -0.00041 -0.00017 -0.00917 D85 0.00365 -0.00002 -0.00043 0.00002 -0.00040 0.00325 D86 -3.13442 -0.00001 -0.00035 0.00025 -0.00010 -3.13452 D87 3.14083 -0.00000 -0.00004 -0.00008 -0.00013 3.14071 D88 0.00276 0.00000 0.00004 0.00014 0.00018 0.00294 D89 -3.02294 0.00000 0.00039 -0.00067 -0.00028 -3.02321 D90 0.11971 0.00000 0.00053 -0.00094 -0.00041 0.11930 D91 0.12325 -0.00001 -0.00001 -0.00056 -0.00057 0.12269 D92 -3.01728 -0.00001 0.00013 -0.00083 -0.00071 -3.01799 D93 3.14149 0.00000 0.00008 -0.00007 0.00001 3.14150 D94 0.00047 0.00001 -0.00009 0.00040 0.00031 0.00078 D95 -0.00108 0.00001 0.00007 0.00017 0.00024 -0.00085 D96 3.14108 0.00002 -0.00010 0.00063 0.00053 -3.14157 D97 3.14149 -0.00000 -0.00011 0.00008 -0.00002 3.14147 D98 -0.00067 -0.00001 0.00007 -0.00039 -0.00032 -0.00099 D99 -0.00205 0.00000 -0.00002 0.00006 0.00004 -0.00201 D100 3.13897 -0.00001 0.00015 -0.00041 -0.00026 3.13871 D101 -3.13542 -0.00000 0.00011 -0.00022 -0.00011 -3.13553 D102 0.01458 0.00000 0.00005 -0.00005 0.00001 0.01458 D103 0.00513 -0.00000 -0.00003 0.00005 0.00003 0.00516 D104 -3.12805 0.00000 -0.00008 0.00022 0.00014 -3.12791 D105 3.13626 0.00000 -0.00009 0.00017 0.00008 3.13634 D106 -0.00433 -0.00000 -0.00012 0.00015 0.00004 -0.00430 D107 -0.00431 -0.00000 0.00005 -0.00010 -0.00005 -0.00436 D108 3.13828 -0.00000 0.00002 -0.00012 -0.00010 3.13819 D109 -0.00259 0.00000 0.00001 -0.00002 -0.00001 -0.00259 D110 -3.13982 0.00000 -0.00005 0.00010 0.00006 -3.13976 D111 3.13074 -0.00000 0.00007 -0.00019 -0.00012 3.13062 D112 -0.00649 -0.00000 0.00001 -0.00007 -0.00006 -0.00655 D113 0.00097 0.00000 -0.00005 0.00010 0.00005 0.00102 D114 -3.13979 -0.00000 0.00003 -0.00008 -0.00005 -3.13984 D115 3.14154 0.00000 -0.00002 0.00013 0.00010 -3.14154 D116 0.00078 0.00000 0.00006 -0.00005 0.00000 0.00078 D117 -0.00087 0.00000 -0.00001 0.00002 0.00001 -0.00085 D118 -3.14140 0.00000 -0.00009 0.00017 0.00008 -3.14132 D119 3.13638 -0.00000 0.00004 -0.00009 -0.00005 3.13633 D120 -0.00415 0.00000 -0.00003 0.00005 0.00002 -0.00413 D121 0.00167 -0.00000 0.00003 -0.00007 -0.00004 0.00163 D122 -3.14098 -0.00000 0.00011 -0.00021 -0.00011 -3.14109 D123 -3.14075 0.00000 -0.00005 0.00011 0.00006 -3.14069 D124 -0.00022 0.00000 0.00003 -0.00003 -0.00001 -0.00022 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.033243 0.001800 NO RMS Displacement 0.008625 0.001200 NO Predicted change in Energy=-3.989518D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.736681 -1.723059 2.557791 2 9 0 -3.574041 -1.094965 1.769670 3 9 0 -7.064979 -1.196452 -1.363241 4 8 0 -0.920580 0.277127 -1.323377 5 7 0 -2.119040 2.079688 0.691757 6 7 0 1.555737 -1.020960 0.225957 7 7 0 -1.807335 2.802969 -0.417402 8 7 0 -3.438616 3.831880 0.753528 9 7 0 8.691023 0.952520 -1.608148 10 6 0 -1.583065 -0.208903 -0.170154 11 6 0 -0.890300 -1.564296 0.226742 12 6 0 -1.428792 0.827064 0.977610 13 6 0 -3.073016 -0.471475 -0.477014 14 6 0 -0.803434 -2.526188 -0.971387 15 6 0 0.476987 -1.382819 0.845289 16 6 0 -3.990022 -0.901087 0.482478 17 6 0 -3.577982 -0.300391 -1.770585 18 6 0 2.659190 -0.975746 1.057159 19 6 0 -5.327043 -1.151208 0.221779 20 6 0 -4.913273 -0.537898 -2.086944 21 6 0 -3.094352 2.713231 1.372060 22 6 0 2.401432 -1.322904 2.359953 23 6 0 -5.763098 -0.959642 -1.078911 24 6 0 3.962098 -0.571019 0.498862 25 6 0 -2.628106 3.839174 -0.335174 26 6 0 5.143177 -0.640272 1.256117 27 6 0 4.039747 -0.101261 -0.821821 28 6 0 6.359699 -0.249371 0.719480 29 6 0 5.252863 0.291611 -1.368645 30 6 0 6.424456 0.221710 -0.601279 31 6 0 7.677006 0.625518 -1.158669 32 1 0 -1.524640 -2.019877 0.989801 33 1 0 -0.368122 1.045254 1.105654 34 1 0 -1.827949 0.443927 1.914304 35 1 0 -0.159242 -2.113519 -1.746331 36 1 0 -1.793218 -2.707776 -1.394179 37 1 0 -0.389562 -3.483243 -0.646783 38 1 0 -1.067341 1.238610 -1.380167 39 1 0 -2.894675 0.019737 -2.545223 40 1 0 -5.996800 -1.480989 1.004552 41 1 0 -5.288384 -0.401294 -3.092865 42 1 0 -3.509899 2.334782 2.293178 43 1 0 3.077208 -1.363222 3.198980 44 1 0 -2.635310 4.619645 -1.080387 45 1 0 5.119550 -1.010003 2.273714 46 1 0 3.135158 -0.047923 -1.412639 47 1 0 7.262795 -0.309568 1.313900 48 1 0 5.299005 0.653702 -2.388211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426958 0.000000 3 F 8.747440 4.691703 0.000000 4 O 4.670195 4.300049 6.318754 0.000000 5 N 5.108630 3.654770 6.278409 2.957414 0.000000 6 N 2.569289 5.357532 8.767731 3.196501 4.830629 7 N 5.984038 4.806082 6.673290 2.826128 1.360342 8 N 7.179541 5.032363 6.550980 4.826002 2.194372 9 N 9.369383 12.885405 15.903763 9.639511 11.109345 10 C 3.887875 2.917534 5.696498 1.415992 2.503559 11 C 2.847114 3.131033 6.386707 2.407203 3.873585 12 C 3.699914 2.987248 6.429682 2.419762 1.458500 13 C 5.028945 2.384817 4.152921 2.430991 2.963871 14 C 3.933454 4.151874 6.413166 2.827754 5.070598 15 C 1.765182 4.165113 7.860890 3.067853 4.330344 16 C 5.227263 1.366562 3.598511 3.751103 3.525534 17 C 6.274961 3.628328 3.623258 2.755958 3.722421 18 C 2.550767 6.274954 10.023298 4.477878 5.683368 19 C 6.523244 2.339262 2.352606 4.883089 4.577210 20 C 7.409463 4.120356 2.363742 4.145949 4.730822 21 C 5.980254 3.858827 6.207525 4.233823 1.347375 22 C 1.723561 6.008883 10.173058 5.211793 5.898744 23 C 7.487024 3.595094 1.353446 5.003933 5.064776 24 C 3.996211 7.660474 11.200671 5.280195 6.636543 25 C 7.115439 5.447099 6.789720 4.071900 2.099888 26 C 4.720593 8.744163 12.498378 6.653162 7.775377 27 C 4.996224 8.103891 11.171729 4.999959 6.706573 28 C 6.096677 10.024825 13.618247 7.579771 8.792855 29 C 6.314403 9.470261 12.407401 6.173626 7.860498 30 C 6.790628 10.359777 13.585162 7.380654 8.838289 31 C 8.215595 11.752502 14.855556 8.606219 10.074781 32 H 2.767718 2.379854 6.075376 3.315404 4.153140 33 H 3.315546 3.911441 7.481216 2.606803 2.075350 34 H 3.418658 2.331940 6.392154 3.366558 2.062782 35 H 4.413683 5.006053 6.976889 2.544350 5.231450 36 H 4.794593 3.972710 5.484207 3.110652 5.232313 37 H 3.825698 4.656611 7.092526 3.857479 5.977374 38 H 5.247236 4.653019 6.473135 0.974275 2.471104 39 H 6.501141 4.508037 4.501959 2.335852 3.914467 40 H 6.914544 2.569860 2.613123 5.854761 5.273830 41 H 8.365308 5.202345 2.603874 4.761203 5.524797 42 H 5.879586 3.470063 6.203032 4.900814 2.136377 43 H 2.453298 6.808377 11.122303 6.254979 6.718690 44 H 8.052115 6.454518 7.316349 4.675126 3.139811 45 H 4.449572 8.708605 12.717112 7.146953 8.027824 46 H 4.931844 7.499116 10.264714 4.069723 6.046637 47 H 6.792304 10.874815 14.602697 8.617835 9.701260 48 H 7.136297 9.953731 12.543593 6.321307 8.157637 6 7 8 9 10 6 N 0.000000 7 N 5.132894 0.000000 8 N 6.983691 2.256283 0.000000 9 N 7.626983 10.726489 12.688435 0.000000 10 C 3.266255 3.030313 4.541385 10.439043 0.000000 11 C 2.505656 4.508756 5.990837 10.074867 1.573067 12 C 3.589929 2.448173 3.621950 10.445695 1.553830 13 C 4.713965 3.511052 4.490742 11.903775 1.543717 14 C 3.043852 5.451112 7.095388 10.131712 2.572860 15 C 1.295459 4.932883 6.521767 8.885018 2.579344 16 C 5.552983 4.392486 4.772681 12.985203 2.588144 17 C 5.555221 3.820620 4.844196 12.333883 2.559188 18 C 1.382226 6.033478 7.771016 6.870596 4.482306 19 C 6.884014 5.332205 5.355379 14.292673 3.880583 20 C 6.887014 4.857531 5.416443 13.694067 3.856502 21 C 6.072978 2.206046 1.323810 12.283192 3.633356 22 C 2.315233 6.515386 7.953525 7.777039 4.849604 23 C 7.434501 5.499354 5.632028 14.589657 4.343055 24 C 2.463229 6.746087 8.615158 5.396610 5.597101 25 C 6.437416 1.324443 1.357296 11.750571 4.184050 26 C 3.751783 7.935124 9.690196 4.829929 6.889315 27 C 2.848507 6.541137 8.595187 4.833543 5.661473 28 C 4.890497 8.792595 10.614364 3.506775 7.992533 29 C 4.234895 7.553686 9.621794 3.509289 6.958218 30 C 5.092442 8.628968 10.590043 2.585575 8.030672 31 C 6.488298 9.759278 11.725797 1.156370 9.349991 32 H 3.327163 5.031896 6.161346 10.951906 2.151403 33 H 2.957083 2.735068 4.161395 9.457348 2.162564 34 H 4.055335 3.316980 3.926815 11.104734 2.197980 35 H 2.832801 5.352954 7.235424 9.367331 2.852923 36 H 4.084812 5.596660 7.077222 11.106884 2.790478 37 H 3.257101 6.448190 8.047896 10.151711 3.517518 38 H 3.816521 1.980335 4.111040 9.765219 1.955862 39 H 5.344966 3.668284 5.070509 11.660900 2.722784 40 H 7.606488 6.158398 5.902025 15.115566 4.741223 41 H 7.631551 5.435357 6.011334 14.123067 4.723203 42 H 6.418339 3.234991 2.148698 12.883847 4.031256 43 H 3.357213 7.368455 8.684773 7.745067 5.865293 44 H 7.147576 2.103664 2.151539 11.916886 5.024999 45 H 4.110254 8.352401 9.949723 5.628124 7.179087 46 H 2.475150 5.791919 7.934712 5.648606 4.881733 47 H 5.853222 9.744360 11.488507 3.488706 8.970050 48 H 4.863170 7.681374 9.814140 3.493362 7.281947 11 12 13 14 15 11 C 0.000000 12 C 2.563665 0.000000 13 C 2.540429 2.550610 0.000000 14 C 1.538927 3.928608 3.101170 0.000000 15 C 1.511624 2.921144 3.896352 2.499416 0.000000 16 C 3.180177 3.129147 1.395024 3.861221 4.507535 17 C 3.579163 3.666436 1.399138 3.645683 4.945424 18 C 3.692541 4.468561 5.955347 4.302166 2.229934 19 C 4.455935 4.436351 2.455806 4.876193 5.842018 20 C 4.752994 4.836964 2.445983 4.699845 6.194093 21 C 4.946396 2.547019 3.682646 6.179932 5.459814 22 C 3.929931 4.604764 6.224379 4.776702 2.449752 23 C 5.080798 5.119357 2.799487 5.202298 6.543722 24 C 4.960485 5.589770 7.103174 5.356735 3.595139 25 C 5.703789 3.497794 4.335870 6.652220 6.189047 26 C 6.190014 6.739541 8.398695 6.624246 4.742730 27 C 5.248363 5.831351 7.130733 5.418398 4.137016 28 C 7.384734 7.866761 9.510891 7.704115 5.992230 29 C 6.612722 7.101840 8.408185 6.691527 5.523966 30 C 7.575030 8.033234 9.523546 7.741467 6.327674 31 C 8.950608 9.355205 10.827328 9.049098 7.738833 32 H 1.091879 2.848580 2.635633 2.150057 2.105525 33 H 2.802661 1.090423 3.481632 4.154370 2.584093 34 H 2.785679 1.087895 2.847201 4.265961 3.129300 35 H 2.174652 4.204597 3.577367 1.088952 2.766804 36 H 2.179494 4.272386 2.734980 1.091513 3.453195 37 H 2.167059 4.722013 4.037387 1.092068 2.718266 38 H 3.235704 2.420564 2.786182 3.796109 3.769547 39 H 3.769678 3.900121 2.133210 3.651299 4.983055 40 H 5.166070 5.118060 3.429675 5.654010 6.476490 41 H 5.631653 5.742306 3.428623 5.397279 7.050670 42 H 5.131790 2.887030 3.967356 6.450687 5.640230 43 H 4.961426 5.480499 7.220346 5.814106 3.507334 44 H 6.557040 4.480481 5.145401 7.377708 7.030234 45 H 6.373039 6.923545 8.658791 6.921794 4.871630 46 H 4.603397 5.225756 6.292553 4.674292 3.734442 47 H 8.320409 8.772041 10.491072 8.671793 6.886120 48 H 7.075662 7.524763 8.660799 7.025585 6.152625 16 17 18 19 20 16 C 0.000000 17 C 2.367891 0.000000 18 C 6.674417 6.881464 0.000000 19 C 1.384973 2.784352 8.031722 0.000000 20 C 2.754311 1.392657 8.210925 2.424367 0.000000 21 C 3.828429 4.380871 6.841853 4.608898 5.083603 22 C 6.674843 7.338956 1.372672 8.020636 8.596280 23 C 2.363296 2.384902 8.688958 1.385149 1.384269 24 C 7.958984 7.878860 1.474134 9.311366 9.244442 25 C 4.999344 4.483154 7.285434 5.700735 5.239222 26 C 9.169617 9.237698 2.514423 10.533586 10.598053 27 C 8.174235 7.679167 2.490227 9.483051 9.052500 28 C 10.372927 10.245024 3.786214 11.732048 11.620635 29 C 9.501584 8.859788 3.770658 10.795628 10.225183 30 C 10.530743 10.084078 4.285038 11.860019 11.459856 31 C 11.880380 11.309576 5.714230 13.197261 12.677948 32 H 2.754483 3.846112 4.312676 3.975263 4.810973 33 H 4.158696 4.515165 3.640248 5.495142 5.775591 34 H 2.921258 4.146689 4.783783 4.201518 5.147153 35 H 4.594830 3.869859 4.134930 5.612991 5.019902 36 H 3.407626 3.020359 5.369629 4.185946 3.863035 37 H 4.572317 4.643221 4.299517 5.529151 5.586867 38 H 4.073059 2.970567 4.973023 5.140284 4.294963 39 H 3.348832 1.081413 6.694293 3.865725 2.143762 40 H 2.153139 3.865990 8.670882 1.081695 3.408930 41 H 3.836485 2.164274 8.984243 3.398636 1.082241 42 H 3.738984 4.843856 7.109500 4.443516 5.422842 43 H 7.585426 8.373634 2.216365 8.918526 9.616129 44 H 5.895445 5.056853 7.994325 6.499524 5.727349 45 H 9.284648 9.618054 2.744914 10.647144 10.949692 46 H 7.422099 6.727415 2.680915 8.688925 8.091478 47 H 11.298985 11.271051 4.658636 12.665114 12.644149 48 H 9.846027 8.949450 4.636195 11.089754 10.285976 21 22 23 24 25 21 C 0.000000 22 C 6.889845 0.000000 23 C 5.159405 8.866640 0.000000 24 C 7.832130 2.542571 9.860013 0.000000 25 C 2.097566 7.694610 5.780135 7.973469 0.000000 26 C 8.894735 3.033415 11.158011 1.404698 9.109911 27 C 7.976832 3.781557 9.843714 1.403890 7.760420 28 C 9.928844 4.417182 12.276030 2.429119 9.930213 29 C 9.113270 4.963844 11.090581 2.428536 8.704191 30 C 10.035410 5.228713 12.253987 2.811038 9.752217 31 C 11.259898 6.633907 13.533496 4.240242 10.825944 32 H 5.001243 4.216293 4.834067 5.696008 6.107510 33 H 3.207094 3.853812 6.156111 4.661689 3.871628 34 H 2.654722 4.605210 5.139528 6.046341 4.150676 35 H 6.452654 4.903437 5.760216 4.940207 6.597061 36 H 6.223531 5.797108 4.349174 6.424406 6.684391 37 H 7.056055 4.636505 5.952327 5.360084 7.663288 38 H 3.722638 5.708085 5.193573 5.665754 3.207949 39 H 4.758138 7.342492 3.367062 7.525343 4.420800 40 H 5.113780 8.508373 2.160379 10.013163 6.437943 41 H 5.869377 9.471846 2.143155 9.924754 5.715200 42 H 1.079056 6.951760 5.225048 8.215473 3.154202 43 H 7.618613 1.078084 9.829255 2.949788 8.491512 44 H 3.140005 8.515785 6.396210 8.541828 1.079133 45 H 9.063313 2.737427 11.387478 2.163908 9.505103 46 H 7.361068 4.049244 8.951066 2.147393 7.034605 47 H 10.789402 5.074832 13.259791 3.409874 10.851794 48 H 9.424953 5.903216 11.255544 3.409172 8.786426 26 27 28 29 30 26 C 0.000000 27 C 2.413693 0.000000 28 C 1.385895 2.789215 0.000000 29 C 2.787437 1.387449 2.424461 0.000000 30 C 2.415493 2.416565 1.403751 1.402272 0.000000 31 C 3.722056 3.724423 2.455234 2.456024 1.429205 32 H 6.814251 6.158365 8.085206 7.539216 8.410967 33 H 5.765245 4.945601 6.862124 6.187536 7.052018 34 H 7.085570 6.497189 8.303363 7.806334 8.630164 35 H 6.269035 4.747148 7.214697 5.934491 7.078808 36 H 7.707932 6.414437 8.773902 7.657952 8.760179 37 H 6.504976 5.575591 7.607701 6.826973 7.756261 38 H 7.003622 5.309365 7.860249 6.390768 7.600511 39 H 8.915877 7.146395 9.817033 8.236542 9.521865 40 H 11.174488 10.294249 12.420999 11.633103 12.639837 41 H 11.304345 9.605295 12.257034 10.703782 11.991112 42 H 9.208809 8.522598 10.322952 9.714396 10.560983 43 H 2.926705 4.322715 4.261846 5.323076 5.306416 44 H 9.676303 8.179865 10.385423 9.002124 10.082199 45 H 1.082942 3.402076 2.128890 3.870239 3.389024 46 H 3.391942 1.081754 3.870939 2.145202 3.398600 47 H 2.146039 3.872045 1.082840 3.405479 2.157077 48 H 3.870372 2.146923 3.405636 1.082938 2.155547 31 32 33 34 35 31 C 0.000000 32 H 9.812458 0.000000 33 H 8.368239 3.278107 0.000000 34 H 9.991011 2.648968 1.773867 0.000000 35 H 8.321926 3.059330 4.260904 4.767112 0.000000 36 H 10.042483 2.495736 4.729196 4.569518 1.773987 37 H 9.067164 2.471488 4.855799 4.904161 1.771495 38 H 8.768612 4.055072 2.589517 3.473267 3.492204 39 H 10.679417 4.305046 4.556760 4.604913 3.559720 40 H 14.003210 4.504535 6.170425 4.681054 6.484176 41 H 13.149023 5.783921 6.627899 6.144977 5.572519 42 H 11.831470 4.960151 3.597757 2.558874 6.879820 43 H 6.640959 5.146714 4.696069 5.383005 5.957655 44 H 11.059071 7.042906 4.763947 5.201599 7.204852 45 H 4.582223 6.842041 5.975198 7.107097 6.726377 46 H 4.598522 5.601253 4.450821 5.995239 3.902705 47 H 2.675735 8.958192 7.753051 9.141655 8.228359 48 H 2.677211 8.069766 6.669088 8.327611 6.153209 36 37 38 39 40 36 H 0.000000 37 H 1.769237 0.000000 38 H 4.012612 4.826296 0.000000 39 H 3.158709 4.706436 2.486394 0.000000 40 H 4.992897 6.178758 6.114137 4.947349 0.000000 41 H 4.519024 6.283326 4.841469 2.491390 4.296094 42 H 6.478502 7.226984 4.545454 5.398894 4.733429 43 H 6.828322 5.594897 6.701895 8.400704 9.336327 44 H 7.382322 8.419513 3.738956 4.834477 7.270786 45 H 8.007636 6.707945 7.528926 9.407992 11.198475 46 H 5.600362 4.981125 4.395136 6.135651 9.554536 47 H 9.751742 8.513229 8.890783 10.870854 13.314834 48 H 7.911211 7.246149 6.472143 8.219669 11.985949 41 42 43 44 45 41 H 0.000000 42 H 6.297506 0.000000 43 H 10.511696 7.608264 0.000000 44 H 6.024840 4.167307 9.313460 0.000000 45 H 11.725860 9.255018 2.269811 10.152871 0.000000 46 H 8.596749 7.972901 4.795873 7.429326 4.295649 47 H 13.302635 11.135641 4.709868 11.313807 2.450582 48 H 10.663131 10.116236 6.342008 8.966184 4.953147 46 47 48 46 H 0.000000 47 H 4.953772 0.000000 48 H 2.475127 4.299999 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2704363 0.0618925 0.0588233 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.4475426137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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 off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.93D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-11098.chk" B after Tr= 0.000389 -0.000490 -0.001129 Rot= 1.000000 -0.000014 0.000038 -0.000027 Ang= -0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2275 2105. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3174 598. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81326234 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005008 0.000009553 -0.000045244 2 9 -0.000009539 0.000014525 0.000002305 3 9 0.000039861 0.000014366 0.000012708 4 8 0.000019414 0.000092068 0.000003887 5 7 -0.000005189 -0.000050170 0.000086090 6 7 -0.000035681 -0.000049147 0.000053128 7 7 -0.000164373 0.000058248 0.000006535 8 7 0.000206897 -0.000158972 -0.000081484 9 7 -0.000027113 -0.000013676 0.000006145 10 6 -0.000004568 0.000008772 0.000004519 11 6 0.000007330 -0.000033389 -0.000001162 12 6 0.000018994 0.000015646 0.000052334 13 6 -0.000028043 -0.000019160 -0.000042622 14 6 -0.000001689 -0.000061625 -0.000043605 15 6 -0.000050830 0.000033429 0.000035380 16 6 -0.000033012 -0.000006902 0.000033455 17 6 -0.000025107 0.000027789 -0.000008088 18 6 -0.000005408 0.000011155 0.000042251 19 6 0.000037817 0.000006635 0.000035243 20 6 0.000004906 -0.000004948 0.000012095 21 6 -0.000076538 -0.000138801 0.000177294 22 6 0.000054144 0.000007268 -0.000003912 23 6 -0.000040473 -0.000017829 -0.000046826 24 6 0.000047101 -0.000022611 0.000032886 25 6 0.000049206 0.000266341 -0.000209027 26 6 0.000024675 0.000013428 -0.000004266 27 6 0.000020433 0.000043519 -0.000101645 28 6 -0.000039306 -0.000024232 0.000039813 29 6 -0.000020232 -0.000012604 0.000014641 30 6 -0.000006681 0.000005525 -0.000037252 31 6 0.000012883 0.000017406 0.000004987 32 1 0.000028631 0.000002437 0.000000920 33 1 0.000010130 -0.000001501 0.000013546 34 1 -0.000011828 -0.000009058 -0.000012744 35 1 -0.000002555 -0.000001932 0.000012909 36 1 0.000020563 -0.000015164 0.000000136 37 1 -0.000007238 0.000002209 -0.000007523 38 1 -0.000029217 0.000001043 -0.000053015 39 1 0.000004094 0.000006625 0.000011864 40 1 -0.000006988 -0.000003006 0.000000632 41 1 -0.000007506 -0.000002599 -0.000006076 42 1 -0.000007845 -0.000025351 0.000011634 43 1 0.000025496 -0.000002973 0.000002809 44 1 0.000002776 0.000012477 -0.000028699 45 1 -0.000003983 -0.000001543 0.000018938 46 1 0.000019089 0.000001151 0.000009187 47 1 0.000006062 -0.000001661 0.000012727 48 1 -0.000004551 0.000007237 -0.000017813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266341 RMS 0.000051206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251840 RMS 0.000038400 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.20D-06 DEPred=-3.99D-06 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 4.2426D-01 7.4199D-02 Trust test= 8.01D-01 RLast= 2.47D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00370 0.00625 0.00720 0.00771 Eigenvalues --- 0.00896 0.01102 0.01178 0.01464 0.01577 Eigenvalues --- 0.01613 0.01675 0.01696 0.01715 0.01754 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02139 0.02141 0.02155 0.02156 0.02163 Eigenvalues --- 0.02186 0.02195 0.02226 0.02237 0.02279 Eigenvalues --- 0.02284 0.02288 0.02323 0.02378 0.02458 Eigenvalues --- 0.02502 0.02530 0.02861 0.03716 0.04701 Eigenvalues --- 0.04884 0.05076 0.05436 0.05506 0.05624 Eigenvalues --- 0.05855 0.06559 0.07585 0.09391 0.12906 Eigenvalues --- 0.14634 0.15889 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16009 0.16024 0.16145 0.16999 Eigenvalues --- 0.17673 0.19050 0.19384 0.21892 0.22172 Eigenvalues --- 0.22514 0.22590 0.22920 0.23637 0.23675 Eigenvalues --- 0.24217 0.24428 0.24555 0.24776 0.24977 Eigenvalues --- 0.24997 0.25000 0.25000 0.25056 0.25108 Eigenvalues --- 0.25750 0.26822 0.27969 0.28220 0.28381 Eigenvalues --- 0.29346 0.30986 0.32069 0.32840 0.34567 Eigenvalues --- 0.34616 0.34673 0.34784 0.34998 0.35192 Eigenvalues --- 0.35324 0.35579 0.35622 0.35636 0.35706 Eigenvalues --- 0.35787 0.35789 0.35807 0.36077 0.36179 Eigenvalues --- 0.36286 0.37747 0.40949 0.41408 0.41904 Eigenvalues --- 0.42446 0.42678 0.43185 0.44954 0.45295 Eigenvalues --- 0.45741 0.46418 0.46694 0.47032 0.47276 Eigenvalues --- 0.47527 0.47973 0.48229 0.48607 0.50694 Eigenvalues --- 0.51453 0.52009 0.52965 0.54103 0.59251 Eigenvalues --- 0.61323 0.65368 1.30159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.49176687D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89018 0.18970 0.02276 -0.06532 -0.00711 RFO-DIIS coefs: -0.03022 Iteration 1 RMS(Cart)= 0.00244332 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33571 -0.00001 -0.00009 0.00002 -0.00007 3.33564 R2 3.25706 0.00004 -0.00010 0.00020 0.00009 3.25715 R3 2.58243 -0.00000 -0.00004 0.00003 -0.00001 2.58242 R4 2.55764 -0.00004 0.00019 -0.00022 -0.00003 2.55761 R5 2.67584 0.00007 0.00010 0.00000 0.00010 2.67594 R6 1.84111 0.00001 -0.00000 0.00003 0.00003 1.84114 R7 2.57067 0.00017 -0.00002 0.00023 0.00021 2.57088 R8 2.75617 -0.00002 0.00003 -0.00001 0.00001 2.75618 R9 2.54617 -0.00007 -0.00008 -0.00001 -0.00009 2.54608 R10 2.44806 -0.00001 0.00009 -0.00010 -0.00002 2.44805 R11 2.61203 0.00005 0.00003 -0.00002 0.00002 2.61204 R12 2.50283 -0.00004 -0.00003 -0.00000 -0.00003 2.50281 R13 2.50164 0.00009 0.00008 0.00002 0.00010 2.50174 R14 2.56492 0.00002 0.00006 -0.00007 -0.00001 2.56491 R15 2.18522 -0.00003 0.00003 -0.00005 -0.00003 2.18520 R16 2.97267 0.00011 -0.00016 0.00040 0.00023 2.97290 R17 2.93631 -0.00001 -0.00006 0.00007 0.00000 2.93632 R18 2.91720 0.00006 0.00005 0.00001 0.00006 2.91726 R19 2.90815 0.00008 0.00003 0.00010 0.00013 2.90828 R20 2.85656 0.00004 -0.00000 0.00008 0.00008 2.85663 R21 2.06335 -0.00002 -0.00004 0.00004 0.00001 2.06336 R22 2.06060 0.00001 0.00000 0.00002 0.00002 2.06062 R23 2.05582 -0.00000 -0.00001 0.00002 0.00001 2.05583 R24 2.63621 0.00004 0.00003 0.00002 0.00005 2.63626 R25 2.64399 0.00001 0.00001 -0.00004 -0.00003 2.64396 R26 2.05782 -0.00001 0.00003 -0.00006 -0.00003 2.05779 R27 2.06266 -0.00002 -0.00003 0.00002 -0.00001 2.06265 R28 2.06371 -0.00001 -0.00001 0.00000 -0.00000 2.06371 R29 2.61722 -0.00003 0.00001 -0.00003 -0.00002 2.61720 R30 2.63174 -0.00000 0.00001 0.00001 0.00002 2.63176 R31 2.04358 -0.00000 -0.00002 0.00002 0.00000 2.04358 R32 2.59397 -0.00004 0.00001 -0.00003 -0.00002 2.59395 R33 2.78571 0.00003 -0.00001 0.00006 0.00005 2.78576 R34 2.61755 0.00003 -0.00003 0.00006 0.00003 2.61758 R35 2.04411 0.00001 0.00000 -0.00000 0.00000 2.04411 R36 2.61589 -0.00001 -0.00003 -0.00000 -0.00003 2.61586 R37 2.04514 0.00001 -0.00000 0.00001 0.00000 2.04514 R38 2.03912 0.00002 -0.00003 0.00007 0.00005 2.03917 R39 2.03728 0.00002 -0.00000 0.00002 0.00002 2.03731 R40 2.65450 -0.00001 0.00005 -0.00008 -0.00003 2.65447 R41 2.65297 0.00008 0.00002 0.00005 0.00006 2.65303 R42 2.03927 0.00003 -0.00001 0.00007 0.00005 2.03932 R43 2.61896 -0.00005 0.00000 -0.00006 -0.00006 2.61891 R44 2.04646 0.00002 -0.00003 0.00008 0.00004 2.04651 R45 2.62190 -0.00004 0.00000 -0.00002 -0.00002 2.62188 R46 2.04422 -0.00002 -0.00001 -0.00001 -0.00002 2.04420 R47 2.65270 0.00004 0.00002 0.00001 0.00003 2.65274 R48 2.04627 0.00001 -0.00001 0.00003 0.00002 2.04629 R49 2.64991 0.00000 0.00002 -0.00004 -0.00002 2.64989 R50 2.04646 0.00002 -0.00001 0.00004 0.00003 2.04649 R51 2.70081 -0.00002 -0.00004 0.00005 0.00001 2.70082 A1 1.55679 0.00005 0.00004 0.00006 0.00010 1.55689 A2 1.89203 0.00005 -0.00011 0.00030 0.00020 1.89222 A3 2.10366 0.00002 -0.00005 0.00019 0.00014 2.10380 A4 1.90449 -0.00000 0.00011 -0.00016 -0.00005 1.90444 A5 2.27503 -0.00002 -0.00006 -0.00003 -0.00009 2.27494 A6 1.96754 0.00005 -0.00008 0.00022 0.00013 1.96767 A7 1.79606 0.00015 -0.00013 0.00055 0.00042 1.79648 A8 1.79674 0.00025 -0.00014 0.00077 0.00063 1.79737 A9 1.87045 0.00005 -0.00006 0.00035 0.00028 1.87074 A10 1.90318 0.00000 -0.00009 0.00008 -0.00001 1.90317 A11 1.92629 -0.00002 0.00006 -0.00007 -0.00001 1.92628 A12 1.92236 -0.00006 -0.00019 0.00006 -0.00013 1.92223 A13 1.90567 0.00003 0.00027 -0.00026 0.00001 1.90568 A14 1.93485 0.00000 0.00001 -0.00014 -0.00014 1.93471 A15 1.94655 0.00006 0.00017 0.00006 0.00024 1.94679 A16 1.98029 -0.00002 -0.00014 0.00020 0.00007 1.98035 A17 1.85457 -0.00001 -0.00003 -0.00003 -0.00007 1.85450 A18 1.92044 -0.00000 0.00003 0.00006 0.00009 1.92052 A19 1.89240 -0.00001 0.00002 -0.00007 -0.00006 1.89234 A20 1.86462 -0.00001 -0.00005 -0.00025 -0.00030 1.86432 A21 1.96151 -0.00001 -0.00012 0.00017 0.00005 1.96156 A22 1.88758 -0.00000 -0.00004 0.00009 0.00005 1.88763 A23 1.87295 0.00001 0.00004 -0.00009 -0.00004 1.87291 A24 1.89307 0.00001 0.00008 -0.00006 0.00002 1.89309 A25 1.94418 -0.00001 0.00008 -0.00019 -0.00010 1.94408 A26 1.90314 0.00000 -0.00005 0.00008 0.00003 1.90317 A27 2.15329 -0.00002 -0.00000 -0.00008 -0.00008 2.15321 A28 2.10752 0.00002 0.00002 0.00003 0.00005 2.10758 A29 2.02230 0.00000 -0.00002 0.00006 0.00004 2.02233 A30 1.92898 -0.00001 0.00018 -0.00028 -0.00011 1.92887 A31 1.93303 0.00003 0.00001 0.00008 0.00009 1.93313 A32 1.91532 0.00001 -0.00005 0.00009 0.00004 1.91535 A33 1.90057 -0.00000 -0.00004 0.00006 0.00002 1.90059 A34 1.89594 -0.00000 -0.00007 0.00007 -0.00000 1.89594 A35 1.88914 -0.00002 -0.00003 -0.00001 -0.00005 1.88910 A36 1.97702 -0.00006 0.00002 -0.00015 -0.00013 1.97689 A37 2.10240 0.00003 -0.00010 0.00020 0.00009 2.10249 A38 2.20323 0.00003 0.00008 -0.00006 0.00002 2.20326 A39 2.08455 0.00001 0.00003 -0.00002 0.00000 2.08455 A40 2.03257 -0.00000 -0.00004 0.00006 0.00003 2.03260 A41 2.16606 -0.00001 0.00001 -0.00004 -0.00003 2.16604 A42 2.13556 -0.00000 0.00003 -0.00004 -0.00002 2.13554 A43 2.06057 -0.00001 0.00013 -0.00019 -0.00006 2.06051 A44 2.08702 0.00001 -0.00016 0.00024 0.00008 2.08710 A45 1.99606 -0.00001 0.00004 -0.00005 -0.00002 1.99604 A46 2.07924 0.00005 0.00007 0.00000 0.00007 2.07931 A47 2.20788 -0.00005 -0.00010 0.00005 -0.00005 2.20783 A48 2.04394 -0.00000 -0.00004 0.00003 -0.00001 2.04394 A49 2.11365 0.00001 -0.00001 0.00004 0.00003 2.11367 A50 2.12560 -0.00001 0.00005 -0.00007 -0.00002 2.12558 A51 2.06595 -0.00000 -0.00006 0.00005 -0.00001 2.06594 A52 2.11993 0.00001 -0.00005 0.00007 0.00003 2.11995 A53 2.09731 -0.00001 0.00010 -0.00012 -0.00002 2.09729 A54 1.92801 -0.00015 0.00001 -0.00036 -0.00035 1.92766 A55 2.14701 0.00006 0.00001 0.00014 0.00014 2.14716 A56 2.20815 0.00009 -0.00002 0.00022 0.00020 2.20835 A57 1.92733 -0.00003 -0.00001 -0.00008 -0.00009 1.92724 A58 2.10299 0.00003 -0.00004 0.00015 0.00011 2.10310 A59 2.25286 -0.00000 0.00005 -0.00008 -0.00002 2.25283 A60 2.06677 -0.00000 -0.00004 0.00001 -0.00003 2.06674 A61 2.08387 -0.00000 -0.00005 0.00005 0.00000 2.08387 A62 2.13255 0.00001 0.00008 -0.00006 0.00003 2.13258 A63 2.12403 -0.00007 -0.00006 -0.00003 -0.00009 2.12393 A64 2.09098 0.00005 0.00007 0.00000 0.00007 2.09104 A65 2.06818 0.00002 -0.00000 0.00003 0.00003 2.06821 A66 1.99946 -0.00024 0.00015 -0.00080 -0.00066 1.99880 A67 2.12599 0.00011 -0.00008 0.00038 0.00030 2.12629 A68 2.15773 0.00013 -0.00007 0.00042 0.00036 2.15809 A69 2.11227 -0.00001 0.00000 -0.00002 -0.00002 2.11225 A70 2.10023 0.00000 0.00003 -0.00004 -0.00001 2.10022 A71 2.07065 0.00001 -0.00003 0.00006 0.00003 2.07068 A72 2.11049 -0.00001 0.00004 -0.00007 -0.00003 2.11046 A73 2.07607 0.00001 0.00010 -0.00011 -0.00001 2.07606 A74 2.09663 0.00000 -0.00014 0.00018 0.00004 2.09667 A75 2.09378 -0.00000 -0.00005 0.00007 0.00002 2.09381 A76 2.09884 -0.00001 -0.00004 0.00003 -0.00001 2.09883 A77 2.09056 0.00001 0.00009 -0.00011 -0.00001 2.09054 A78 2.09523 -0.00001 -0.00008 0.00009 0.00001 2.09525 A79 2.09785 0.00000 -0.00002 0.00001 -0.00001 2.09785 A80 2.09010 0.00001 0.00009 -0.00010 -0.00001 2.09009 A81 2.08640 0.00002 0.00008 -0.00010 -0.00001 2.08639 A82 2.09693 -0.00001 -0.00003 0.00003 -0.00000 2.09692 A83 2.09986 -0.00001 -0.00006 0.00007 0.00001 2.09987 A84 3.14030 0.00001 0.00001 0.00026 0.00028 3.14057 A85 3.14088 0.00001 0.00004 0.00042 0.00046 3.14134 D1 0.00872 0.00000 0.00007 0.00004 0.00011 0.00883 D2 3.11727 -0.00001 -0.00003 -0.00031 -0.00033 3.11694 D3 -0.00640 0.00000 -0.00013 0.00017 0.00004 -0.00636 D4 3.13175 0.00000 -0.00006 0.00020 0.00014 3.13189 D5 -2.75062 0.00000 0.00001 -0.00130 -0.00129 -2.75191 D6 -0.67009 -0.00004 -0.00031 -0.00098 -0.00129 -0.67138 D7 1.45926 -0.00005 -0.00031 -0.00115 -0.00147 1.45779 D8 3.13622 0.00003 0.00010 0.00089 0.00099 3.13721 D9 -0.00231 0.00003 0.00029 0.00054 0.00083 -0.00148 D10 -1.01753 0.00000 0.00050 -0.00006 0.00044 -1.01709 D11 1.07168 0.00000 0.00049 0.00003 0.00053 1.07221 D12 3.12252 0.00001 0.00044 0.00013 0.00057 3.12308 D13 2.12027 0.00000 0.00027 0.00038 0.00064 2.12091 D14 -2.07371 0.00000 0.00027 0.00047 0.00073 -2.07298 D15 -0.02287 0.00001 0.00021 0.00056 0.00077 -0.02210 D16 -0.00146 -0.00003 -0.00028 -0.00046 -0.00075 -0.00221 D17 -3.13773 -0.00001 -0.00007 -0.00026 -0.00034 -3.13806 D18 -3.13959 -0.00003 -0.00007 -0.00086 -0.00093 -3.14052 D19 0.00733 -0.00001 0.00014 -0.00066 -0.00052 0.00681 D20 -0.00848 -0.00000 0.00001 -0.00024 -0.00023 -0.00871 D21 -3.11476 0.00001 0.00012 0.00012 0.00024 -3.11452 D22 0.00345 0.00000 -0.00012 0.00039 0.00027 0.00372 D23 -3.13434 -0.00000 -0.00000 -0.00004 -0.00004 -3.13438 D24 0.00542 -0.00003 -0.00021 -0.00046 -0.00067 0.00475 D25 -3.14079 -0.00000 -0.00005 -0.00004 -0.00009 -3.14088 D26 0.00444 0.00001 0.00014 0.00017 0.00031 0.00476 D27 3.14048 -0.00001 -0.00008 -0.00004 -0.00011 3.14037 D28 -0.00630 0.00001 0.00005 0.00020 0.00024 -0.00605 D29 3.14001 -0.00001 -0.00012 -0.00023 -0.00035 3.13966 D30 -0.89742 -0.00000 0.00163 0.00013 0.00177 -0.89565 D31 1.28313 0.00002 0.00170 0.00043 0.00213 1.28525 D32 -2.95638 -0.00001 0.00154 0.00021 0.00175 -2.95463 D33 -2.96555 0.00000 0.00188 -0.00020 0.00168 -2.96387 D34 -0.78500 0.00002 0.00195 0.00009 0.00204 -0.78297 D35 1.25867 -0.00001 0.00179 -0.00013 0.00166 1.26033 D36 1.18917 0.00002 0.00182 0.00010 0.00192 1.19109 D37 -2.91347 0.00004 0.00189 0.00040 0.00228 -2.91118 D38 -0.86979 0.00000 0.00173 0.00018 0.00191 -0.86788 D39 1.14971 -0.00003 -0.00057 -0.00004 -0.00061 1.14910 D40 -0.93630 -0.00002 -0.00050 -0.00022 -0.00072 -0.93702 D41 -3.03097 -0.00002 -0.00054 -0.00016 -0.00070 -3.03167 D42 -3.08554 -0.00000 -0.00081 0.00046 -0.00035 -3.08588 D43 1.11164 0.00000 -0.00074 0.00028 -0.00045 1.11119 D44 -0.98303 0.00000 -0.00078 0.00034 -0.00044 -0.98347 D45 -0.97446 -0.00000 -0.00060 0.00009 -0.00051 -0.97497 D46 -3.06046 0.00000 -0.00052 -0.00009 -0.00062 -3.06108 D47 1.12805 0.00000 -0.00057 -0.00003 -0.00060 1.12745 D48 -3.09263 0.00003 -0.00004 0.00037 0.00033 -3.09230 D49 0.06286 0.00002 -0.00018 0.00003 -0.00015 0.06271 D50 1.13884 -0.00003 -0.00017 0.00015 -0.00002 1.13882 D51 -1.98886 -0.00004 -0.00030 -0.00020 -0.00050 -1.98936 D52 -0.98207 0.00002 -0.00011 0.00033 0.00023 -0.98184 D53 2.17341 0.00001 -0.00024 -0.00001 -0.00025 2.17316 D54 1.12683 0.00000 -0.00049 0.00075 0.00026 1.12708 D55 -0.98105 -0.00000 -0.00056 0.00080 0.00024 -0.98081 D56 -3.06577 -0.00000 -0.00050 0.00071 0.00021 -3.06555 D57 -1.08673 -0.00001 -0.00046 0.00038 -0.00007 -1.08681 D58 3.08858 -0.00001 -0.00053 0.00044 -0.00009 3.08849 D59 1.00386 -0.00001 -0.00047 0.00035 -0.00012 1.00374 D60 -3.12027 0.00001 -0.00042 0.00070 0.00028 -3.12000 D61 1.05504 0.00001 -0.00050 0.00075 0.00026 1.05529 D62 -1.02968 0.00001 -0.00043 0.00066 0.00023 -1.02945 D63 1.92441 -0.00003 -0.00034 -0.00036 -0.00070 1.92372 D64 -1.25482 -0.00004 -0.00045 -0.00075 -0.00120 -1.25602 D65 -2.16425 0.00002 -0.00019 -0.00007 -0.00026 -2.16451 D66 0.93971 0.00001 -0.00030 -0.00046 -0.00076 0.93895 D67 -0.11339 0.00000 -0.00019 -0.00027 -0.00046 -0.11384 D68 2.99057 -0.00001 -0.00030 -0.00066 -0.00096 2.98961 D69 0.01058 0.00000 -0.00010 0.00002 -0.00007 0.01051 D70 -3.13240 -0.00000 -0.00008 -0.00012 -0.00019 -3.13259 D71 3.13890 0.00002 0.00003 0.00035 0.00039 3.13929 D72 -0.00408 0.00001 0.00005 0.00021 0.00027 -0.00381 D73 3.13248 0.00000 0.00010 -0.00002 0.00008 3.13256 D74 0.00042 0.00000 0.00015 -0.00002 0.00013 0.00055 D75 0.00378 -0.00001 -0.00002 -0.00034 -0.00036 0.00342 D76 -3.12829 -0.00001 0.00003 -0.00034 -0.00031 -3.12860 D77 -3.14104 -0.00001 -0.00002 -0.00011 -0.00013 -3.14117 D78 0.00130 -0.00001 -0.00002 -0.00009 -0.00011 0.00119 D79 0.00190 -0.00000 -0.00004 0.00003 -0.00002 0.00188 D80 -3.13894 0.00000 -0.00004 0.00004 0.00000 -3.13894 D81 -0.00141 0.00001 -0.00001 0.00022 0.00021 -0.00121 D82 -3.14109 0.00000 0.00004 0.00005 0.00009 -3.14100 D83 3.13051 0.00000 -0.00006 0.00022 0.00016 3.13067 D84 -0.00917 0.00000 -0.00001 0.00005 0.00004 -0.00913 D85 0.00325 -0.00000 0.00016 -0.00034 -0.00018 0.00307 D86 -3.13452 -0.00001 0.00009 -0.00038 -0.00029 -3.13481 D87 3.14071 0.00000 0.00004 0.00012 0.00016 3.14087 D88 0.00294 -0.00000 -0.00003 0.00008 0.00005 0.00299 D89 -3.02321 -0.00000 -0.00012 -0.00021 -0.00033 -3.02355 D90 0.11930 -0.00000 -0.00014 -0.00007 -0.00021 0.11908 D91 0.12269 -0.00001 0.00001 -0.00069 -0.00068 0.12200 D92 -3.01799 -0.00001 -0.00001 -0.00055 -0.00056 -3.01855 D93 3.14150 0.00000 -0.00002 0.00015 0.00013 -3.14156 D94 0.00078 -0.00001 0.00000 -0.00016 -0.00016 0.00062 D95 -0.00085 0.00000 -0.00002 0.00013 0.00011 -0.00074 D96 -3.14157 -0.00001 0.00000 -0.00018 -0.00018 3.14143 D97 3.14147 -0.00001 0.00005 -0.00027 -0.00022 3.14125 D98 -0.00099 0.00000 0.00002 0.00004 0.00007 -0.00093 D99 -0.00201 -0.00000 -0.00000 -0.00010 -0.00010 -0.00211 D100 3.13871 0.00001 -0.00003 0.00021 0.00018 3.13889 D101 -3.13553 0.00000 -0.00003 0.00006 0.00003 -3.13550 D102 0.01458 -0.00000 -0.00005 0.00005 -0.00001 0.01458 D103 0.00516 -0.00000 -0.00001 -0.00008 -0.00009 0.00507 D104 -3.12791 -0.00000 -0.00004 -0.00009 -0.00013 -3.12804 D105 3.13634 -0.00000 0.00003 -0.00005 -0.00002 3.13632 D106 -0.00430 -0.00000 0.00006 -0.00011 -0.00005 -0.00434 D107 -0.00436 0.00000 0.00001 0.00009 0.00010 -0.00427 D108 3.13819 0.00000 0.00004 0.00003 0.00007 3.13826 D109 -0.00259 0.00000 -0.00000 0.00004 0.00004 -0.00256 D110 -3.13976 -0.00000 -0.00000 -0.00001 -0.00002 -3.13978 D111 3.13062 0.00000 0.00003 0.00005 0.00008 3.13070 D112 -0.00655 0.00000 0.00002 -0.00000 0.00002 -0.00653 D113 0.00102 -0.00000 -0.00000 -0.00005 -0.00005 0.00097 D114 -3.13984 0.00000 0.00000 -0.00001 -0.00001 -3.13985 D115 -3.14154 -0.00000 -0.00003 0.00001 -0.00002 -3.14156 D116 0.00078 0.00000 -0.00003 0.00005 0.00002 0.00080 D117 -0.00085 0.00000 0.00001 0.00000 0.00001 -0.00084 D118 -3.14132 -0.00000 0.00000 -0.00005 -0.00005 -3.14137 D119 3.13633 0.00000 0.00001 0.00005 0.00007 3.13640 D120 -0.00413 0.00000 0.00001 -0.00000 0.00001 -0.00413 D121 0.00163 0.00000 -0.00000 0.00000 -0.00000 0.00163 D122 -3.14109 0.00000 -0.00000 0.00006 0.00005 -3.14104 D123 -3.14069 -0.00000 -0.00001 -0.00004 -0.00005 -3.14073 D124 -0.00022 0.00000 -0.00001 0.00002 0.00001 -0.00021 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.011110 0.001800 NO RMS Displacement 0.002443 0.001200 NO Predicted change in Energy=-7.455620D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735517 -1.723145 2.556096 2 9 0 -3.571674 -1.095123 1.770408 3 9 0 -7.067195 -1.196733 -1.357362 4 8 0 -0.922760 0.277146 -1.326440 5 7 0 -2.118363 2.079557 0.690146 6 7 0 1.555951 -1.020864 0.224965 7 7 0 -1.808072 2.802745 -0.419606 8 7 0 -3.436274 3.832606 0.753825 9 7 0 8.692609 0.952261 -1.604592 10 6 0 -1.583556 -0.209162 -0.172303 11 6 0 -0.890062 -1.564510 0.223966 12 6 0 -1.428045 0.826803 0.975297 13 6 0 -3.073926 -0.471941 -0.477111 14 6 0 -0.802089 -2.525870 -0.974597 15 6 0 0.476765 -1.382697 0.843532 16 6 0 -3.989527 -0.901471 0.483794 17 6 0 -3.580837 -0.300617 -1.769873 18 6 0 2.658914 -0.975545 1.056824 19 6 0 -5.326922 -1.151579 0.225065 20 6 0 -4.916584 -0.538226 -2.084276 21 6 0 -3.092417 2.713470 1.371809 22 6 0 2.400441 -1.322933 2.359400 23 6 0 -5.764872 -0.960070 -1.075012 24 6 0 3.962216 -0.570870 0.499342 25 6 0 -2.627434 3.839946 -0.336112 26 6 0 5.142650 -0.639728 1.257609 27 6 0 4.040877 -0.101456 -0.821439 28 6 0 6.359544 -0.248886 0.721852 29 6 0 5.254407 0.291346 -1.367366 30 6 0 6.425366 0.221790 -0.599018 31 6 0 7.678342 0.625595 -1.155466 32 1 0 -1.524408 -2.020890 0.986547 33 1 0 -0.367210 1.044773 1.102419 34 1 0 -1.826481 0.443676 1.912306 35 1 0 -0.157637 -2.112479 -1.748916 36 1 0 -1.791511 -2.707785 -1.398083 37 1 0 -0.387934 -3.482883 -0.650238 38 1 0 -1.070777 1.238416 -1.383792 39 1 0 -2.898667 0.019739 -2.545422 40 1 0 -5.995567 -1.481289 1.008820 41 1 0 -5.293237 -0.401524 -3.089609 42 1 0 -3.507050 2.335202 2.293443 43 1 0 3.075792 -1.363462 3.198775 44 1 0 -2.635162 4.620531 -1.081241 45 1 0 5.118185 -1.009081 2.275349 46 1 0 3.136760 -0.048375 -1.412983 47 1 0 7.262158 -0.308759 1.317059 48 1 0 5.301359 0.653165 -2.387009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423077 0.000000 3 F 8.744974 4.691688 0.000000 4 O 4.671737 4.300039 6.318810 0.000000 5 N 5.107538 3.654815 6.278320 2.957156 0.000000 6 N 2.569140 5.355973 8.768885 3.199327 4.830071 7 N 5.984006 4.806228 6.673349 2.825735 1.360452 8 N 7.177631 5.033318 6.552477 4.825615 2.194112 9 N 9.369335 12.883906 15.907568 9.643053 11.109173 10 C 3.887724 2.917476 5.696487 1.416044 2.503612 11 C 2.847191 3.130950 6.386927 2.407597 3.873664 12 C 3.698940 2.986828 6.429308 2.419800 1.458507 13 C 5.027694 2.384837 4.152874 2.431051 2.964074 14 C 3.933750 4.153636 6.415970 2.827587 5.070888 15 C 1.765144 4.163130 7.860652 3.069613 4.329598 16 C 5.224521 1.366557 3.598482 3.751153 3.525673 17 C 6.274433 3.628349 3.623242 2.756051 3.722331 18 C 2.550721 6.272458 10.023693 4.480800 5.682471 19 C 6.520242 2.339267 2.352587 4.883142 4.577270 20 C 7.408328 4.120377 2.363719 4.146056 4.730777 21 C 5.978224 3.859268 6.207811 4.233632 1.347328 22 C 1.723610 6.005411 10.171842 5.214339 5.897706 23 C 7.484803 3.595104 1.353431 5.003996 5.064795 24 C 3.996194 7.658326 11.202097 5.283522 6.635858 25 C 7.114934 5.448295 6.791360 4.071880 2.100316 26 C 4.720454 8.741270 12.499146 6.656363 7.774242 27 C 4.996302 8.102838 11.174799 5.003604 6.706560 28 C 6.096522 10.022209 13.619798 7.583150 8.791903 29 C 6.314435 9.469299 12.411139 6.177319 7.860584 30 C 6.790575 10.358052 13.588102 7.384251 8.837904 31 C 8.215540 11.750935 14.859089 8.609855 10.074508 32 H 2.767562 2.379659 6.074177 3.315548 4.153830 33 H 3.315200 3.910749 7.480955 2.607153 2.075400 34 H 3.416637 2.331038 6.391147 3.366589 2.062759 35 H 4.413890 5.007624 6.980967 2.544446 5.231312 36 H 4.794884 3.976053 5.487968 3.109610 5.233181 37 H 3.826146 4.658017 7.095001 3.857604 5.977605 38 H 5.249406 4.652835 6.472070 0.974289 2.471067 39 H 6.501570 4.508020 4.501991 2.335890 3.914157 40 H 6.910865 2.569903 2.613078 5.854819 5.273888 41 H 8.364601 5.202367 2.603837 4.761348 5.524685 42 H 5.876949 3.470572 6.203030 4.900787 2.136439 43 H 2.453426 6.804487 11.120539 6.257602 6.717652 44 H 8.051951 6.455824 7.318451 4.675194 3.140294 45 H 4.449324 8.704942 12.716733 7.149845 8.026218 46 H 4.931978 7.498850 10.268521 4.073470 6.047112 47 H 6.792109 10.871789 14.603814 8.621151 9.700064 48 H 7.136389 9.953458 12.548443 6.325017 8.158170 6 7 8 9 10 6 N 0.000000 7 N 5.133431 0.000000 8 N 6.982705 2.255792 0.000000 9 N 7.627083 10.728131 12.687329 0.000000 10 C 3.266984 3.030372 4.541604 10.440303 0.000000 11 C 2.505699 4.508863 5.991061 10.074986 1.573191 12 C 3.589026 2.448371 3.621724 10.445057 1.553832 13 C 4.714869 3.511305 4.491729 11.905919 1.543750 14 C 3.043738 5.451069 7.096238 10.131316 2.573228 15 C 1.295450 4.932943 6.520683 8.885124 2.579540 16 C 5.552799 4.392732 4.773940 12.985925 2.588137 17 C 5.557403 3.820572 4.844944 12.338334 2.559243 18 C 1.382234 6.034011 7.769263 6.870593 4.482929 19 C 6.884114 5.332409 5.356888 14.294091 3.880572 20 C 6.889067 4.857577 5.417593 13.698970 3.856553 21 C 6.071888 2.206056 1.323861 12.282006 3.633555 22 C 2.315216 6.515802 7.951396 7.776961 4.849973 23 C 7.435596 5.499509 5.633539 14.593020 4.343058 24 C 2.463309 6.746998 8.613538 5.396580 5.597994 25 C 6.437623 1.324428 1.357291 11.751218 4.184709 26 C 3.751804 7.935756 9.687803 4.829993 6.889985 27 C 2.848707 6.542634 8.594539 4.833452 5.662793 28 C 4.890538 8.793483 10.612147 3.506891 7.993368 29 C 4.235090 7.555394 9.621222 3.509176 6.959628 30 C 5.092577 8.630355 10.588679 2.585567 8.031852 31 C 6.488458 9.760816 11.724547 1.156357 9.351266 32 H 3.326961 5.032414 6.162208 10.951761 2.151462 33 H 2.955559 2.735527 4.160852 9.456044 2.162584 34 H 4.053744 3.317131 3.926622 11.103084 2.197909 35 H 2.832703 5.352609 7.235828 9.366980 2.853343 36 H 4.084787 5.596753 7.079031 11.106545 2.790860 37 H 3.256717 6.448187 8.048612 10.150742 3.517838 38 H 3.819966 1.979996 4.110329 9.770074 1.956050 39 H 5.348038 3.667916 5.070701 11.666723 2.722794 40 H 7.606040 6.158609 5.903600 15.116038 4.741224 41 H 7.634223 5.435314 6.012334 14.129470 4.723285 42 H 6.416834 3.235083 2.148873 12.881727 4.031566 43 H 3.357207 7.368996 8.682391 7.744904 5.865671 44 H 7.148212 2.103850 2.151761 11.918410 5.025732 45 H 4.110198 8.352595 9.946645 5.628260 7.179429 46 H 2.475392 5.793708 7.934850 5.648490 4.883290 47 H 5.853252 9.745078 11.485843 3.488898 8.970773 48 H 4.863421 7.683448 9.814271 3.493167 7.283583 11 12 13 14 15 11 C 0.000000 12 C 2.563650 0.000000 13 C 2.540567 2.550519 0.000000 14 C 1.538995 3.928654 3.102799 0.000000 15 C 1.511666 2.920198 3.896278 2.499581 0.000000 16 C 3.180223 3.128849 1.395048 3.863332 4.506524 17 C 3.579538 3.666271 1.399123 3.647692 4.946202 18 C 3.692663 4.467476 5.955840 4.302176 2.230031 19 C 4.456035 4.435999 2.455799 4.878728 5.841122 20 C 4.753328 4.836755 2.445969 4.702253 6.194627 21 C 4.946617 2.546933 3.683163 6.180769 5.458637 22 C 3.930120 4.603739 6.224040 4.776902 2.449889 23 C 5.080991 5.119058 2.799455 5.204904 6.543505 24 C 4.960620 5.588823 7.104263 5.356596 3.595261 25 C 5.704410 3.498193 4.337235 6.653056 6.188991 26 C 6.190093 6.738283 8.399377 6.624213 4.742778 27 C 5.248577 5.830870 7.132759 5.418077 4.137222 28 C 7.384818 7.865615 9.511973 7.703998 5.992280 29 C 6.612945 7.101405 8.410487 6.691197 5.524161 30 C 7.575200 8.032471 9.525371 7.741240 6.327810 31 C 8.950806 9.354514 10.829406 9.048876 7.738988 32 H 1.091883 2.849345 2.634871 2.150078 2.105336 33 H 2.802394 1.090433 3.481616 4.153626 2.583007 34 H 2.785711 1.087898 2.846715 4.266356 3.127756 35 H 2.174622 4.204123 3.579608 1.088935 2.766917 36 H 2.179618 4.272980 2.737112 1.091508 3.453371 37 H 2.167146 4.722033 4.038602 1.092066 2.718425 38 H 3.236347 2.421233 2.785678 3.795983 3.771749 39 H 3.770126 3.899941 2.133161 3.652842 4.984514 40 H 5.166150 5.117682 3.429688 5.656617 6.475193 41 H 5.632076 5.742122 3.428622 5.399679 7.051612 42 H 5.132165 2.887046 3.967823 6.451893 5.638776 43 H 4.961643 5.479568 7.219833 5.814309 3.507489 44 H 6.557719 4.480944 5.146918 7.378521 7.030476 45 H 6.373045 6.921975 8.658825 6.921882 4.871598 46 H 4.603647 5.225636 6.295069 4.673831 3.734682 47 H 8.320483 8.770743 10.491916 8.671755 6.886154 48 H 7.075942 7.524635 8.663658 7.025186 6.152872 16 17 18 19 20 16 C 0.000000 17 C 2.367925 0.000000 18 C 6.673501 6.883331 0.000000 19 C 1.384962 2.784373 8.030965 0.000000 20 C 2.754336 1.392669 8.212547 2.424384 0.000000 21 C 3.828992 4.381032 6.840019 4.609408 5.083861 22 C 6.672872 7.339735 1.372659 8.018534 8.596562 23 C 2.363294 2.384894 8.689369 1.385163 1.384254 24 C 7.958628 7.881626 1.474159 9.311313 9.247121 25 C 5.000858 4.484296 7.285239 5.702410 5.240675 26 C 9.168640 9.240123 2.514365 10.532810 10.600316 27 C 8.175026 7.683080 2.490327 9.484387 9.056580 28 C 10.372358 10.248051 3.786146 11.731801 11.623646 29 C 9.502627 8.864196 3.770715 10.797333 10.229917 30 C 10.531106 10.088008 4.285042 11.860925 11.464007 31 C 11.881005 11.313906 5.714240 13.198527 12.682639 32 H 2.753665 3.845269 4.312525 3.974251 4.809897 33 H 4.158335 4.515256 3.638845 5.494767 5.775614 34 H 2.920417 4.146104 4.781716 4.200561 5.146410 35 H 4.597272 3.873188 4.134943 5.616177 5.023775 36 H 3.411086 3.022313 5.369684 4.189931 3.865738 37 H 4.573969 4.644894 4.299312 5.531251 5.588931 38 H 4.072604 2.969526 4.976829 5.139579 4.293876 39 H 3.348844 1.081416 6.697274 3.865748 2.143821 40 H 2.153146 3.866011 8.669379 1.081696 3.408932 41 H 3.836511 2.164302 8.986608 3.398645 1.082243 42 H 3.739474 4.843916 7.106996 4.443846 5.422896 43 H 7.583093 8.374235 2.216353 8.915910 9.616118 44 H 5.897131 5.058282 7.994663 6.501482 5.729201 45 H 9.282870 9.619705 2.744803 10.645386 10.951010 46 H 7.423578 6.731798 2.681031 8.691040 8.096107 47 H 11.298055 11.273853 4.658559 12.664428 12.646877 48 H 9.847790 8.954549 4.636291 11.092357 10.291619 21 22 23 24 25 21 C 0.000000 22 C 6.887624 0.000000 23 C 5.159830 8.865618 0.000000 24 C 7.830450 2.542549 9.861355 0.000000 25 C 2.098131 7.694194 5.781838 7.973505 0.000000 26 C 8.892318 3.033220 11.158754 1.404683 9.109426 27 C 7.976092 3.781637 9.846535 1.403924 7.761222 28 C 9.926610 4.416972 12.277458 2.429067 9.929935 29 C 9.112587 4.963850 11.093964 2.428533 8.705140 30 C 10.033984 5.228617 12.256642 2.811016 9.752608 31 C 11.258579 6.633799 13.536647 4.240225 10.826468 32 H 5.002124 4.216196 4.832897 5.695874 6.108641 33 H 3.206848 3.853041 6.155921 4.660251 3.871818 34 H 2.654561 4.603006 5.138628 6.044402 4.151091 35 H 6.453033 4.903611 5.763964 4.940082 6.597520 36 H 6.225325 5.797323 4.352756 6.424329 6.685756 37 H 7.056748 4.636630 5.954535 5.359586 7.664063 38 H 3.722386 5.711510 5.192612 5.670162 3.207611 39 H 4.757985 7.344426 3.367086 7.529351 4.421379 40 H 5.114298 8.505416 2.160381 10.012287 6.439620 41 H 5.869502 9.472771 2.143132 9.928377 5.716496 42 H 1.079081 6.948722 5.225234 8.213038 3.154765 43 H 7.616166 1.078097 9.827784 2.949726 8.491035 44 H 3.140609 8.515872 6.398300 8.542499 1.079162 45 H 9.060229 2.737097 11.387197 2.163907 9.504073 46 H 7.361080 4.049387 8.954578 2.147409 7.035952 47 H 10.786755 5.074575 13.260834 3.409835 10.851209 48 H 9.424916 5.903278 11.259899 3.409191 8.787918 26 27 28 29 30 26 C 0.000000 27 C 2.413728 0.000000 28 C 1.385866 2.789211 0.000000 29 C 2.787451 1.387438 2.424461 0.000000 30 C 2.415500 2.416557 1.403769 1.402263 0.000000 31 C 3.722057 3.724423 2.455253 2.456030 1.429210 32 H 6.814012 6.158364 8.084972 7.539210 8.410859 33 H 5.763696 4.944320 6.860583 6.186280 7.050622 34 H 7.083162 6.495878 8.301074 7.805026 8.628381 35 H 6.269069 4.746783 7.214660 5.934153 7.078630 36 H 7.707928 6.414220 8.773825 7.657721 8.760022 37 H 6.504673 5.574740 7.607222 6.826060 7.755533 38 H 7.007932 5.314180 7.864825 6.395714 7.605364 39 H 8.919682 7.151509 9.821492 8.242221 9.527167 40 H 11.172735 10.294854 12.419740 11.634020 12.639826 41 H 11.307644 9.610428 12.261234 10.709762 11.996551 42 H 9.205459 8.521209 10.319743 9.712981 10.558680 43 H 2.926400 4.322751 4.261508 5.323006 5.306213 44 H 9.676514 8.181330 10.385909 9.003833 10.083384 45 H 1.082966 3.402128 2.128902 3.870276 3.389064 46 H 3.391955 1.081743 3.870925 2.145209 3.398596 47 H 2.146016 3.872054 1.082852 3.405485 2.157094 48 H 3.870401 2.146922 3.405652 1.082954 2.155548 31 32 33 34 35 31 C 0.000000 32 H 9.812376 0.000000 33 H 8.366878 3.278845 0.000000 34 H 9.989293 2.649975 1.773896 0.000000 35 H 8.321766 3.059282 4.259374 4.766919 0.000000 36 H 10.042330 2.495923 4.728937 4.570734 1.773983 37 H 9.066403 2.471450 4.855091 4.904479 1.771479 38 H 8.773526 4.055535 2.591090 3.473754 3.492225 39 H 10.685137 4.304365 4.556941 4.604416 3.562867 40 H 14.003531 4.503657 6.169940 4.680071 6.487290 41 H 13.155142 5.782860 6.628018 6.144259 5.576667 42 H 11.829232 4.961288 3.597547 2.558798 6.880487 43 H 6.640725 5.146650 4.695590 5.380803 5.957829 44 H 11.060442 7.044005 4.764244 5.202058 7.205369 45 H 4.582256 6.841697 5.973578 7.104273 6.726551 46 H 4.598534 5.601344 4.449722 5.994449 3.902105 47 H 2.675745 8.957922 7.751475 9.139137 8.228424 48 H 2.677220 8.069854 6.667993 8.326710 6.152770 36 37 38 39 40 36 H 0.000000 37 H 1.769203 0.000000 38 H 4.011505 4.826494 0.000000 39 H 3.159363 4.707852 2.485104 0.000000 40 H 4.997156 6.180971 6.113506 4.947374 0.000000 41 H 4.521304 6.285484 4.840288 2.491500 4.296077 42 H 6.480908 7.228019 4.545374 5.398714 4.733770 43 H 6.828539 5.595020 6.705500 8.402571 9.332703 44 H 7.383520 8.420281 3.738655 4.835344 7.272750 45 H 8.007721 6.707913 7.532848 9.411069 11.195650 46 H 5.600048 4.980070 4.400006 6.141127 9.556034 47 H 9.751730 8.512886 8.895288 10.875156 13.313043 48 H 7.910927 7.245089 6.477119 8.225980 11.987831 41 42 43 44 45 41 H 0.000000 42 H 6.297411 0.000000 43 H 10.512362 7.604837 0.000000 44 H 6.026603 4.167904 9.313523 0.000000 45 H 11.728155 9.250904 2.269288 10.152518 0.000000 46 H 8.602363 7.972405 4.795986 7.431273 4.295672 47 H 13.306588 11.131922 4.709449 11.314004 2.450590 48 H 10.670121 10.115530 6.341996 8.968466 4.953201 46 47 48 46 H 0.000000 47 H 4.953770 0.000000 48 H 2.475151 4.300018 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2705490 0.0618865 0.0588112 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3838003707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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 off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.93D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-11098.chk" B after Tr= -0.000098 -0.000065 0.000361 Rot= 1.000000 0.000030 -0.000011 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3421 682. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3421 682. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81326307 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000231 0.000001117 -0.000004150 2 9 -0.000014674 0.000001191 0.000002264 3 9 0.000031002 0.000003718 0.000006502 4 8 0.000036596 0.000003949 0.000024955 5 7 -0.000040325 -0.000022901 -0.000072092 6 7 -0.000022628 0.000004892 0.000004452 7 7 0.000040327 0.000007744 -0.000004477 8 7 0.000018414 -0.000024592 0.000012077 9 7 0.000001747 0.000008075 0.000009626 10 6 -0.000016361 0.000024227 -0.000011260 11 6 0.000005402 -0.000026634 0.000006237 12 6 0.000025215 0.000017077 0.000020024 13 6 -0.000011648 -0.000009681 -0.000022350 14 6 0.000002499 -0.000012444 -0.000020298 15 6 -0.000007381 -0.000009568 0.000014126 16 6 -0.000031075 -0.000005512 0.000015184 17 6 -0.000018030 0.000001389 -0.000009909 18 6 -0.000003986 -0.000014081 0.000013202 19 6 0.000038010 -0.000000087 0.000027897 20 6 0.000013444 0.000002834 0.000005410 21 6 0.000001716 0.000039232 0.000057142 22 6 0.000016797 0.000007707 -0.000007366 23 6 -0.000042185 -0.000000550 -0.000028397 24 6 0.000017969 -0.000005510 0.000018788 25 6 -0.000023013 -0.000019038 0.000002716 26 6 0.000015063 0.000001908 0.000011504 27 6 0.000015910 0.000021684 -0.000061731 28 6 -0.000006656 -0.000012190 0.000029301 29 6 -0.000017243 -0.000000879 -0.000007292 30 6 0.000000736 0.000011794 -0.000005023 31 6 -0.000023152 -0.000018414 -0.000012153 32 1 0.000017815 0.000012758 -0.000010736 33 1 -0.000003091 0.000006304 0.000007217 34 1 -0.000004460 0.000004047 -0.000012856 35 1 -0.000001305 -0.000002692 -0.000000194 36 1 0.000007085 0.000000031 0.000003020 37 1 -0.000006525 0.000005811 0.000002524 38 1 -0.000014628 0.000005974 -0.000000962 39 1 -0.000003543 -0.000000992 0.000003185 40 1 -0.000006068 -0.000002281 0.000001427 41 1 -0.000005293 -0.000001356 -0.000005249 42 1 -0.000003951 -0.000003684 -0.000007587 43 1 0.000008026 -0.000000764 0.000001614 44 1 0.000002755 -0.000007970 -0.000001659 45 1 0.000000910 0.000003788 0.000002375 46 1 0.000014071 0.000002015 0.000003977 47 1 0.000000932 -0.000001034 0.000007401 48 1 -0.000004988 0.000003586 -0.000008404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072092 RMS 0.000017129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052597 RMS 0.000011298 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.29D-07 DEPred=-7.46D-07 R= 9.78D-01 Trust test= 9.78D-01 RLast= 7.57D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00249 0.00387 0.00560 0.00679 0.00727 Eigenvalues --- 0.00885 0.01095 0.01177 0.01470 0.01542 Eigenvalues --- 0.01612 0.01665 0.01695 0.01752 0.01767 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02133 0.02142 0.02155 0.02156 0.02163 Eigenvalues --- 0.02186 0.02195 0.02227 0.02238 0.02279 Eigenvalues --- 0.02284 0.02287 0.02344 0.02452 0.02464 Eigenvalues --- 0.02523 0.02685 0.02853 0.03709 0.04738 Eigenvalues --- 0.04883 0.05123 0.05440 0.05508 0.05636 Eigenvalues --- 0.05863 0.06608 0.07519 0.09430 0.12916 Eigenvalues --- 0.14800 0.15919 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16008 0.16013 0.16031 0.16153 0.16992 Eigenvalues --- 0.17712 0.18908 0.19449 0.21902 0.22164 Eigenvalues --- 0.22490 0.22661 0.23010 0.23651 0.23890 Eigenvalues --- 0.24170 0.24255 0.24726 0.24958 0.24973 Eigenvalues --- 0.25000 0.25000 0.25042 0.25087 0.25457 Eigenvalues --- 0.25809 0.26730 0.27868 0.28112 0.28755 Eigenvalues --- 0.28981 0.31106 0.32016 0.32885 0.34569 Eigenvalues --- 0.34672 0.34722 0.34782 0.34974 0.35204 Eigenvalues --- 0.35256 0.35561 0.35622 0.35636 0.35718 Eigenvalues --- 0.35770 0.35793 0.35815 0.36082 0.36202 Eigenvalues --- 0.36233 0.38276 0.41041 0.41422 0.42010 Eigenvalues --- 0.42532 0.42713 0.43484 0.45004 0.45290 Eigenvalues --- 0.45731 0.46415 0.46665 0.46981 0.47395 Eigenvalues --- 0.47589 0.47955 0.48191 0.48602 0.50767 Eigenvalues --- 0.51274 0.52230 0.52904 0.54087 0.59351 Eigenvalues --- 0.62317 0.65490 1.30203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.16121276D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51443 -0.24006 -0.13117 -0.05860 -0.01363 RFO-DIIS coefs: -0.02181 -0.04915 Iteration 1 RMS(Cart)= 0.00120113 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33564 0.00000 -0.00027 0.00018 -0.00009 3.33555 R2 3.25715 0.00001 -0.00005 0.00012 0.00007 3.25722 R3 2.58242 -0.00000 -0.00008 0.00005 -0.00002 2.58239 R4 2.55761 -0.00003 0.00032 -0.00033 -0.00001 2.55761 R5 2.67594 -0.00001 0.00021 -0.00018 0.00004 2.67597 R6 1.84114 0.00001 0.00004 -0.00001 0.00003 1.84117 R7 2.57088 -0.00001 0.00011 -0.00006 0.00004 2.57092 R8 2.75618 -0.00002 0.00018 -0.00020 -0.00002 2.75615 R9 2.54608 0.00002 -0.00020 0.00019 -0.00001 2.54607 R10 2.44805 0.00000 0.00011 -0.00010 0.00001 2.44805 R11 2.61204 0.00002 -0.00003 0.00003 0.00000 2.61205 R12 2.50281 -0.00000 -0.00002 0.00001 -0.00001 2.50280 R13 2.50174 -0.00003 0.00019 -0.00021 -0.00002 2.50171 R14 2.56491 0.00001 -0.00000 -0.00001 -0.00001 2.56489 R15 2.18520 -0.00000 0.00000 -0.00002 -0.00001 2.18518 R16 2.97290 0.00003 -0.00013 0.00026 0.00012 2.97302 R17 2.93632 -0.00000 -0.00003 -0.00001 -0.00003 2.93629 R18 2.91726 0.00005 -0.00010 0.00027 0.00017 2.91743 R19 2.90828 0.00002 -0.00001 0.00010 0.00008 2.90836 R20 2.85663 0.00001 0.00006 -0.00000 0.00006 2.85669 R21 2.06336 -0.00002 0.00002 -0.00005 -0.00004 2.06332 R22 2.06062 -0.00000 -0.00000 0.00001 0.00001 2.06063 R23 2.05583 -0.00001 0.00003 -0.00005 -0.00002 2.05581 R24 2.63626 0.00004 0.00004 0.00006 0.00011 2.63637 R25 2.64396 0.00001 -0.00008 0.00007 -0.00001 2.64395 R26 2.05779 -0.00000 -0.00001 -0.00001 -0.00002 2.05777 R27 2.06265 -0.00001 0.00002 -0.00004 -0.00002 2.06263 R28 2.06371 -0.00001 0.00001 -0.00003 -0.00002 2.06369 R29 2.61720 -0.00002 0.00003 -0.00007 -0.00004 2.61716 R30 2.63176 -0.00001 0.00009 -0.00007 0.00002 2.63178 R31 2.04358 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R32 2.59395 -0.00001 0.00004 -0.00005 -0.00001 2.59394 R33 2.78576 0.00002 -0.00001 0.00007 0.00006 2.78582 R34 2.61758 0.00002 -0.00006 0.00010 0.00004 2.61762 R35 2.04411 0.00001 -0.00002 0.00002 0.00001 2.04412 R36 2.61586 -0.00000 -0.00009 0.00005 -0.00004 2.61582 R37 2.04514 0.00001 -0.00003 0.00004 0.00001 2.04515 R38 2.03917 -0.00000 0.00002 -0.00001 0.00001 2.03918 R39 2.03731 0.00001 -0.00000 0.00002 0.00002 2.03733 R40 2.65447 0.00001 0.00002 -0.00002 -0.00000 2.65447 R41 2.65303 0.00005 -0.00006 0.00016 0.00010 2.65313 R42 2.03932 -0.00000 0.00003 -0.00002 0.00000 2.03932 R43 2.61891 -0.00002 -0.00000 -0.00007 -0.00007 2.61884 R44 2.04651 0.00000 0.00000 0.00002 0.00002 2.04653 R45 2.62188 -0.00003 0.00005 -0.00009 -0.00004 2.62183 R46 2.04420 -0.00001 0.00001 -0.00004 -0.00004 2.04416 R47 2.65274 0.00003 -0.00001 0.00007 0.00006 2.65280 R48 2.04629 0.00001 -0.00001 0.00003 0.00002 2.04631 R49 2.64989 0.00001 -0.00002 0.00002 -0.00000 2.64989 R50 2.04649 0.00001 -0.00001 0.00004 0.00003 2.04652 R51 2.70082 -0.00002 0.00002 -0.00005 -0.00003 2.70079 A1 1.55689 0.00001 0.00009 -0.00004 0.00006 1.55695 A2 1.89222 -0.00001 -0.00009 -0.00002 -0.00012 1.89211 A3 2.10380 -0.00000 0.00018 -0.00014 0.00004 2.10384 A4 1.90444 0.00003 -0.00003 0.00014 0.00011 1.90455 A5 2.27494 -0.00002 -0.00015 0.00000 -0.00015 2.27480 A6 1.96767 0.00001 -0.00003 0.00010 0.00006 1.96773 A7 1.79648 -0.00003 0.00015 -0.00020 -0.00004 1.79643 A8 1.79737 0.00001 0.00012 0.00002 0.00015 1.79752 A9 1.87074 -0.00000 -0.00001 -0.00001 -0.00002 1.87072 A10 1.90317 -0.00002 0.00001 -0.00032 -0.00031 1.90286 A11 1.92628 0.00001 0.00000 0.00011 0.00011 1.92639 A12 1.92223 0.00001 0.00013 -0.00008 0.00005 1.92228 A13 1.90568 0.00000 0.00003 0.00007 0.00009 1.90577 A14 1.93471 0.00000 -0.00015 0.00021 0.00007 1.93478 A15 1.94679 0.00000 0.00003 0.00005 0.00008 1.94687 A16 1.98035 0.00000 0.00011 -0.00008 0.00003 1.98038 A17 1.85450 -0.00000 0.00007 -0.00010 -0.00003 1.85447 A18 1.92052 -0.00000 0.00006 -0.00004 0.00002 1.92055 A19 1.89234 0.00000 -0.00017 0.00018 0.00000 1.89234 A20 1.86432 -0.00000 -0.00011 -0.00001 -0.00012 1.86420 A21 1.96156 -0.00002 0.00007 -0.00020 -0.00013 1.96143 A22 1.88763 0.00000 0.00004 -0.00002 0.00003 1.88765 A23 1.87291 0.00000 -0.00014 0.00009 -0.00006 1.87285 A24 1.89309 0.00001 0.00011 -0.00007 0.00004 1.89313 A25 1.94408 0.00001 -0.00007 0.00012 0.00005 1.94413 A26 1.90317 -0.00000 -0.00001 0.00009 0.00007 1.90325 A27 2.15321 0.00001 -0.00019 0.00017 -0.00002 2.15319 A28 2.10758 -0.00000 0.00013 -0.00010 0.00003 2.10760 A29 2.02233 -0.00001 0.00006 -0.00007 -0.00001 2.02233 A30 1.92887 0.00001 0.00006 -0.00007 -0.00001 1.92886 A31 1.93313 0.00000 -0.00002 0.00004 0.00002 1.93314 A32 1.91535 -0.00001 0.00002 -0.00004 -0.00002 1.91533 A33 1.90059 -0.00000 -0.00003 0.00005 0.00001 1.90061 A34 1.89594 0.00000 -0.00003 0.00006 0.00003 1.89596 A35 1.88910 0.00000 -0.00000 -0.00002 -0.00003 1.88907 A36 1.97689 -0.00001 -0.00000 -0.00005 -0.00005 1.97684 A37 2.10249 0.00002 -0.00001 0.00015 0.00014 2.10263 A38 2.20326 -0.00001 0.00001 -0.00009 -0.00008 2.20317 A39 2.08455 0.00002 -0.00004 0.00010 0.00007 2.08462 A40 2.03260 -0.00002 0.00008 -0.00012 -0.00004 2.03256 A41 2.16604 -0.00000 -0.00004 0.00001 -0.00003 2.16601 A42 2.13554 0.00001 -0.00002 0.00004 0.00002 2.13556 A43 2.06051 -0.00000 0.00014 -0.00016 -0.00002 2.06048 A44 2.08710 -0.00000 -0.00012 0.00012 0.00000 2.08710 A45 1.99604 -0.00000 0.00001 -0.00003 -0.00001 1.99603 A46 2.07931 0.00003 0.00000 0.00010 0.00010 2.07942 A47 2.20783 -0.00003 -0.00002 -0.00007 -0.00009 2.20774 A48 2.04394 0.00000 -0.00008 0.00009 0.00000 2.04394 A49 2.11367 0.00000 0.00002 0.00002 0.00004 2.11371 A50 2.12558 -0.00001 0.00007 -0.00010 -0.00004 2.12554 A51 2.06594 0.00000 -0.00009 0.00007 -0.00002 2.06592 A52 2.11995 0.00000 -0.00005 0.00008 0.00003 2.11998 A53 2.09729 -0.00000 0.00014 -0.00015 -0.00000 2.09729 A54 1.92766 -0.00002 -0.00005 -0.00011 -0.00016 1.92751 A55 2.14716 0.00001 0.00009 0.00002 0.00011 2.14727 A56 2.20835 0.00001 -0.00004 0.00009 0.00005 2.20839 A57 1.92724 -0.00000 -0.00007 0.00002 -0.00005 1.92719 A58 2.10310 0.00001 0.00001 0.00006 0.00007 2.10317 A59 2.25283 -0.00000 0.00006 -0.00008 -0.00002 2.25282 A60 2.06674 0.00000 -0.00011 0.00008 -0.00003 2.06671 A61 2.08387 -0.00000 -0.00006 0.00006 -0.00000 2.08387 A62 2.13258 -0.00000 0.00017 -0.00013 0.00003 2.13261 A63 2.12393 -0.00004 0.00002 -0.00015 -0.00014 2.12380 A64 2.09104 0.00003 0.00002 0.00007 0.00009 2.09114 A65 2.06821 0.00001 -0.00004 0.00008 0.00004 2.06825 A66 1.99880 0.00001 -0.00020 0.00013 -0.00006 1.99874 A67 2.12629 -0.00001 0.00012 -0.00013 -0.00001 2.12627 A68 2.15809 0.00000 0.00008 -0.00001 0.00007 2.15816 A69 2.11225 -0.00001 0.00001 -0.00004 -0.00003 2.11223 A70 2.10022 0.00000 0.00001 0.00001 0.00001 2.10023 A71 2.07068 0.00000 -0.00002 0.00003 0.00001 2.07069 A72 2.11046 -0.00001 0.00003 -0.00006 -0.00003 2.11043 A73 2.07606 0.00001 0.00006 -0.00004 0.00002 2.07608 A74 2.09667 -0.00000 -0.00010 0.00010 0.00000 2.09668 A75 2.09381 -0.00001 0.00001 -0.00002 -0.00001 2.09380 A76 2.09883 -0.00000 -0.00003 0.00001 -0.00002 2.09881 A77 2.09054 0.00001 0.00002 0.00001 0.00003 2.09057 A78 2.09525 -0.00001 -0.00001 -0.00002 -0.00002 2.09522 A79 2.09785 0.00000 -0.00003 0.00002 -0.00001 2.09783 A80 2.09009 0.00001 0.00004 0.00000 0.00004 2.09013 A81 2.08639 0.00002 -0.00002 0.00007 0.00005 2.08644 A82 2.09692 -0.00001 0.00002 -0.00003 -0.00001 2.09691 A83 2.09987 -0.00001 0.00000 -0.00003 -0.00003 2.09984 A84 3.14057 -0.00002 0.00013 -0.00123 -0.00110 3.13948 A85 3.14134 -0.00002 0.00018 -0.00117 -0.00100 3.14035 D1 0.00883 -0.00000 0.00001 0.00001 0.00002 0.00885 D2 3.11694 -0.00000 -0.00012 0.00013 0.00001 3.11695 D3 -0.00636 -0.00000 0.00007 -0.00013 -0.00006 -0.00642 D4 3.13189 0.00000 0.00007 0.00005 0.00011 3.13200 D5 -2.75191 -0.00000 -0.00159 0.00033 -0.00126 -2.75317 D6 -0.67138 -0.00001 -0.00144 0.00006 -0.00138 -0.67276 D7 1.45779 -0.00001 -0.00162 0.00019 -0.00143 1.45636 D8 3.13721 -0.00001 0.00052 -0.00027 0.00025 3.13747 D9 -0.00148 -0.00002 0.00012 -0.00077 -0.00065 -0.00213 D10 -1.01709 0.00000 0.00093 0.00019 0.00112 -1.01597 D11 1.07221 0.00000 0.00114 -0.00003 0.00111 1.07331 D12 3.12308 0.00000 0.00107 0.00011 0.00118 3.12426 D13 2.12091 0.00001 0.00143 0.00081 0.00224 2.12315 D14 -2.07298 0.00001 0.00163 0.00059 0.00223 -2.07076 D15 -0.02210 0.00002 0.00156 0.00073 0.00230 -0.01981 D16 -0.00221 0.00001 -0.00007 0.00057 0.00050 -0.00171 D17 -3.13806 0.00000 -0.00006 0.00017 0.00011 -3.13795 D18 -3.14052 -0.00000 -0.00053 0.00001 -0.00052 -3.14104 D19 0.00681 -0.00001 -0.00051 -0.00040 -0.00091 0.00590 D20 -0.00871 0.00000 -0.00009 0.00012 0.00003 -0.00868 D21 -3.11452 0.00000 0.00005 -0.00002 0.00003 -3.11449 D22 0.00372 -0.00000 0.00015 -0.00023 -0.00008 0.00364 D23 -3.13438 -0.00000 -0.00004 -0.00006 -0.00010 -3.13448 D24 0.00475 0.00002 -0.00013 0.00074 0.00062 0.00536 D25 -3.14088 0.00001 0.00002 0.00024 0.00026 -3.14063 D26 0.00476 -0.00000 -0.00000 -0.00011 -0.00011 0.00465 D27 3.14037 0.00001 -0.00002 0.00031 0.00029 3.14066 D28 -0.00605 -0.00001 0.00009 -0.00042 -0.00033 -0.00639 D29 3.13966 0.00000 -0.00006 0.00010 0.00004 3.13970 D30 -0.89565 -0.00001 -0.00050 -0.00004 -0.00054 -0.89619 D31 1.28525 -0.00001 -0.00031 -0.00011 -0.00042 1.28483 D32 -2.95463 -0.00001 -0.00034 -0.00023 -0.00057 -2.95520 D33 -2.96387 0.00001 -0.00057 0.00038 -0.00019 -2.96406 D34 -0.78297 0.00001 -0.00038 0.00031 -0.00007 -0.78304 D35 1.26033 0.00000 -0.00042 0.00020 -0.00022 1.26011 D36 1.19109 0.00000 -0.00049 0.00012 -0.00036 1.19073 D37 -2.91118 0.00000 -0.00029 0.00005 -0.00025 -2.91143 D38 -0.86788 -0.00000 -0.00033 -0.00006 -0.00039 -0.86828 D39 1.14910 0.00001 0.00024 0.00008 0.00032 1.14942 D40 -0.93702 0.00001 0.00007 0.00027 0.00034 -0.93667 D41 -3.03167 0.00000 0.00006 0.00014 0.00019 -3.03148 D42 -3.08588 -0.00000 0.00031 -0.00016 0.00015 -3.08573 D43 1.11119 -0.00000 0.00014 0.00003 0.00017 1.11136 D44 -0.98347 -0.00001 0.00012 -0.00010 0.00002 -0.98344 D45 -0.97497 0.00000 0.00032 0.00002 0.00034 -0.97463 D46 -3.06108 0.00001 0.00016 0.00021 0.00036 -3.06072 D47 1.12745 -0.00000 0.00014 0.00007 0.00021 1.12767 D48 -3.09230 0.00001 -0.00001 0.00028 0.00027 -3.09203 D49 0.06271 0.00001 -0.00011 0.00012 0.00001 0.06272 D50 1.13882 0.00001 -0.00001 0.00019 0.00017 1.13900 D51 -1.98936 0.00000 -0.00011 0.00002 -0.00009 -1.98944 D52 -0.98184 -0.00000 -0.00010 0.00010 0.00000 -0.98184 D53 2.17316 -0.00001 -0.00019 -0.00007 -0.00026 2.17290 D54 1.12708 0.00000 0.00019 0.00025 0.00045 1.12753 D55 -0.98081 -0.00000 0.00020 0.00022 0.00042 -0.98039 D56 -3.06555 0.00000 0.00021 0.00025 0.00046 -3.06509 D57 -1.08681 -0.00000 -0.00002 0.00035 0.00033 -1.08648 D58 3.08849 -0.00000 -0.00000 0.00031 0.00031 3.08879 D59 1.00374 0.00000 -0.00000 0.00035 0.00034 1.00409 D60 -3.12000 0.00000 0.00018 0.00027 0.00046 -3.11954 D61 1.05529 -0.00000 0.00020 0.00024 0.00043 1.05573 D62 -1.02945 0.00000 0.00020 0.00027 0.00047 -1.02898 D63 1.92372 -0.00000 -0.00038 -0.00020 -0.00058 1.92313 D64 -1.25602 -0.00000 -0.00053 -0.00006 -0.00059 -1.25661 D65 -2.16451 0.00000 -0.00021 -0.00023 -0.00044 -2.16494 D66 0.93895 0.00000 -0.00036 -0.00008 -0.00044 0.93850 D67 -0.11384 -0.00000 -0.00045 -0.00004 -0.00049 -0.11433 D68 2.98961 0.00000 -0.00060 0.00011 -0.00050 2.98911 D69 0.01051 0.00000 -0.00012 -0.00001 -0.00013 0.01037 D70 -3.13259 -0.00000 -0.00015 0.00002 -0.00013 -3.13272 D71 3.13929 0.00000 -0.00003 0.00015 0.00012 3.13941 D72 -0.00381 0.00000 -0.00006 0.00018 0.00012 -0.00369 D73 3.13256 0.00000 0.00010 0.00000 0.00010 3.13266 D74 0.00055 0.00000 0.00015 -0.00004 0.00011 0.00066 D75 0.00342 -0.00000 0.00002 -0.00015 -0.00014 0.00328 D76 -3.12860 -0.00000 0.00006 -0.00019 -0.00013 -3.12873 D77 -3.14117 -0.00000 0.00003 -0.00007 -0.00004 -3.14121 D78 0.00119 -0.00000 -0.00001 -0.00002 -0.00003 0.00116 D79 0.00188 -0.00000 0.00005 -0.00010 -0.00005 0.00184 D80 -3.13894 -0.00000 0.00001 -0.00005 -0.00003 -3.13897 D81 -0.00121 0.00000 0.00003 0.00005 0.00008 -0.00113 D82 -3.14100 0.00000 -0.00000 0.00005 0.00005 -3.14095 D83 3.13067 0.00000 -0.00002 0.00009 0.00007 3.13073 D84 -0.00913 0.00000 -0.00005 0.00009 0.00004 -0.00909 D85 0.00307 0.00000 -0.00014 0.00023 0.00009 0.00316 D86 -3.13481 -0.00000 -0.00013 0.00003 -0.00010 -3.13491 D87 3.14087 0.00000 0.00007 0.00004 0.00011 3.14098 D88 0.00299 -0.00000 0.00008 -0.00015 -0.00008 0.00291 D89 -3.02355 -0.00001 -0.00044 -0.00051 -0.00095 -3.02450 D90 0.11908 -0.00001 -0.00044 -0.00041 -0.00085 0.11823 D91 0.12200 -0.00001 -0.00065 -0.00032 -0.00097 0.12103 D92 -3.01855 -0.00000 -0.00066 -0.00022 -0.00088 -3.01943 D93 -3.14156 -0.00000 0.00006 -0.00004 0.00002 -3.14154 D94 0.00062 -0.00000 -0.00000 -0.00002 -0.00002 0.00059 D95 -0.00074 -0.00000 0.00010 -0.00009 0.00000 -0.00074 D96 3.14143 -0.00000 0.00003 -0.00007 -0.00004 3.14140 D97 3.14125 0.00000 -0.00010 0.00006 -0.00003 3.14122 D98 -0.00093 0.00000 -0.00004 0.00004 0.00001 -0.00092 D99 -0.00211 0.00000 -0.00007 0.00006 -0.00001 -0.00212 D100 3.13889 0.00000 -0.00001 0.00004 0.00003 3.13893 D101 -3.13550 -0.00000 -0.00006 0.00005 -0.00001 -3.13551 D102 0.01458 -0.00000 -0.00009 -0.00000 -0.00009 0.01448 D103 0.00507 -0.00000 -0.00005 -0.00005 -0.00011 0.00496 D104 -3.12804 -0.00000 -0.00009 -0.00010 -0.00019 -3.12823 D105 3.13632 0.00000 0.00006 -0.00005 0.00001 3.13633 D106 -0.00434 -0.00000 0.00007 -0.00007 -0.00000 -0.00435 D107 -0.00427 0.00000 0.00005 0.00005 0.00011 -0.00416 D108 3.13826 0.00000 0.00006 0.00003 0.00009 3.13834 D109 -0.00256 0.00000 0.00002 0.00002 0.00004 -0.00252 D110 -3.13978 -0.00000 -0.00000 -0.00001 -0.00002 -3.13979 D111 3.13070 0.00000 0.00005 0.00007 0.00011 3.13081 D112 -0.00653 0.00000 0.00003 0.00003 0.00006 -0.00646 D113 0.00097 -0.00000 -0.00002 -0.00002 -0.00003 0.00094 D114 -3.13985 -0.00000 -0.00002 0.00001 -0.00001 -3.13986 D115 -3.14156 -0.00000 -0.00002 0.00001 -0.00002 -3.14158 D116 0.00080 0.00000 -0.00003 0.00003 0.00000 0.00081 D117 -0.00084 0.00000 0.00002 0.00002 0.00004 -0.00081 D118 -3.14137 0.00000 0.00000 0.00001 0.00001 -3.14136 D119 3.13640 0.00000 0.00004 0.00005 0.00009 3.13649 D120 -0.00413 0.00000 0.00002 0.00004 0.00006 -0.00406 D121 0.00163 -0.00000 -0.00002 -0.00002 -0.00004 0.00159 D122 -3.14104 -0.00000 -0.00000 -0.00001 -0.00001 -3.14105 D123 -3.14073 -0.00000 -0.00002 -0.00004 -0.00006 -3.14079 D124 -0.00021 -0.00000 0.00000 -0.00003 -0.00003 -0.00024 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005911 0.001800 NO RMS Displacement 0.001201 0.001200 NO Predicted change in Energy=-1.518394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735805 -1.722174 2.556185 2 9 0 -3.572281 -1.095681 1.770038 3 9 0 -7.067082 -1.196659 -1.358460 4 8 0 -0.922604 0.277993 -1.325797 5 7 0 -2.119325 2.079333 0.690663 6 7 0 1.556147 -1.020772 0.224850 7 7 0 -1.810255 2.802133 -0.419709 8 7 0 -3.436607 3.832643 0.755610 9 7 0 8.693840 0.951081 -1.603604 10 6 0 -1.583679 -0.208940 -0.172059 11 6 0 -0.889874 -1.564276 0.223962 12 6 0 -1.428502 0.826851 0.975721 13 6 0 -3.074023 -0.471904 -0.477292 14 6 0 -0.801810 -2.525566 -0.974708 15 6 0 0.476953 -1.382338 0.843565 16 6 0 -3.989816 -0.901730 0.483380 17 6 0 -3.580738 -0.300167 -1.770069 18 6 0 2.659186 -0.975227 1.056599 19 6 0 -5.327120 -1.151848 0.224310 20 6 0 -4.916413 -0.537800 -2.084804 21 6 0 -3.092058 2.713790 1.373696 22 6 0 2.400774 -1.322073 2.359325 23 6 0 -5.764824 -0.960001 -1.075824 24 6 0 3.962579 -0.570933 0.498965 25 6 0 -2.629552 3.839332 -0.335645 26 6 0 5.142719 -0.638656 1.257790 27 6 0 4.041612 -0.102983 -0.822370 28 6 0 6.359712 -0.248254 0.722029 29 6 0 5.255263 0.289369 -1.368294 30 6 0 6.425930 0.220868 -0.599408 31 6 0 7.679035 0.624208 -1.155867 32 1 0 -1.524049 -2.020826 0.986557 33 1 0 -0.367748 1.045220 1.102872 34 1 0 -1.826871 0.443505 1.912653 35 1 0 -0.157147 -2.112196 -1.748848 36 1 0 -1.791163 -2.707322 -1.398400 37 1 0 -0.387878 -3.482660 -0.650331 38 1 0 -1.071917 1.239064 -1.383392 39 1 0 -2.898456 0.020531 -2.545373 40 1 0 -5.995940 -1.481811 1.007815 41 1 0 -5.292917 -0.400822 -3.090161 42 1 0 -3.505488 2.335983 2.296064 43 1 0 3.076219 -1.362412 3.198646 44 1 0 -2.638290 4.619545 -1.081156 45 1 0 5.117911 -1.006703 2.276009 46 1 0 3.137716 -0.050712 -1.414289 47 1 0 7.262108 -0.307223 1.317677 48 1 0 5.302519 0.650037 -2.388348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423814 0.000000 3 F 8.745608 4.691623 0.000000 4 O 4.671271 4.300229 6.319041 0.000000 5 N 5.107191 3.654702 6.277844 2.956871 0.000000 6 N 2.569056 5.356678 8.769144 3.199297 4.830810 7 N 5.983956 4.805485 6.671269 2.824925 1.360475 8 N 7.176843 5.033472 6.553130 4.825765 2.193979 9 N 9.369122 12.885201 15.908474 9.643973 11.111307 10 C 3.887570 2.917634 5.696564 1.416064 2.503478 11 C 2.847285 3.131332 6.387260 2.407650 3.873661 12 C 3.698598 2.987115 6.429352 2.419538 1.458494 13 C 5.027917 2.384921 4.152860 2.431237 2.963845 14 C 3.934069 4.153758 6.416143 2.828038 5.070937 15 C 1.765095 4.163751 7.861034 3.069461 4.329804 16 C 5.225050 1.366544 3.598461 3.751354 3.525399 17 C 6.274641 3.628397 3.623218 2.756325 3.721956 18 C 2.550702 6.273331 10.024062 4.480579 5.683169 19 C 6.520888 2.339207 2.352580 4.883344 4.576895 20 C 7.408717 4.120403 2.363693 4.146339 4.730360 21 C 5.977340 3.860022 6.209437 4.234017 1.347323 22 C 1.723646 6.006321 10.172411 5.213940 5.897905 23 C 7.485358 3.595077 1.353427 5.004220 5.064355 24 C 3.996196 7.659315 11.202454 5.283506 6.637033 25 C 7.114680 5.447659 6.789626 4.071513 2.100295 26 C 4.720247 8.741996 12.499415 6.656073 7.774727 27 C 4.996477 8.104160 11.175268 5.004200 6.708869 28 C 6.096302 10.023021 13.620085 7.583050 8.792765 29 C 6.314534 9.470640 12.411630 6.178023 7.863067 30 C 6.790486 10.359141 13.588485 7.384569 8.839659 31 C 8.215429 11.752066 14.859494 8.610280 10.076453 32 H 2.767646 2.380124 6.074831 3.315613 4.153698 33 H 3.314878 3.911215 7.480993 2.606710 2.075411 34 H 3.416374 2.331500 6.391411 3.366401 2.062698 35 H 4.413931 5.007893 6.981247 2.545171 5.231660 36 H 4.795292 3.976024 5.488080 3.109947 5.232967 37 H 3.826711 4.657926 7.094999 3.858069 5.977620 38 H 5.249482 4.652631 6.471118 0.974305 2.470793 39 H 6.501598 4.508075 4.501973 2.336160 3.913776 40 H 6.911701 2.569864 2.613028 5.855032 5.273564 41 H 8.364968 5.202398 2.603806 4.761660 5.524264 42 H 5.875787 3.472389 6.206453 4.901479 2.136499 43 H 2.453513 6.805485 11.121207 6.257164 6.717832 44 H 8.051843 6.454878 7.315690 4.674666 3.140278 45 H 4.448961 8.705364 12.716898 7.149214 8.025866 46 H 4.932304 7.500397 10.269090 4.074564 6.050156 47 H 6.791805 10.872456 14.604057 8.620901 9.700520 48 H 7.136572 9.954987 12.549023 6.326103 8.161309 6 7 8 9 10 6 N 0.000000 7 N 5.134464 0.000000 8 N 6.983189 2.255737 0.000000 9 N 7.627457 10.731449 12.689248 0.000000 10 C 3.267280 3.029724 4.541839 10.441378 0.000000 11 C 2.505677 4.508541 5.991263 10.075445 1.573256 12 C 3.589659 2.448407 3.621562 10.446538 1.553815 13 C 4.715160 3.509949 4.492286 11.906975 1.543840 14 C 3.043568 5.450629 7.096687 10.131631 2.573387 15 C 1.295453 4.933252 6.520714 8.885421 2.579643 16 C 5.553262 4.391430 4.774352 12.987053 2.588253 17 C 5.557568 3.818684 4.845611 12.339311 2.559337 18 C 1.382235 6.035216 7.769485 6.870545 4.483157 19 C 6.884516 5.330767 5.357375 14.295136 3.880662 20 C 6.889253 4.855503 5.418352 13.699902 3.856664 21 C 6.072282 2.206157 1.323849 12.283275 3.634132 22 C 2.315202 6.516507 7.950975 7.776549 4.850034 23 C 7.435864 5.497523 5.634197 14.593963 4.343139 24 C 2.463413 6.748862 8.614249 5.396494 5.598418 25 C 6.438544 1.324424 1.357284 11.754528 4.184390 26 C 3.751863 7.937057 9.687596 4.829627 6.890106 27 C 2.848955 6.545699 8.596681 4.833694 5.663747 28 C 4.890624 8.795270 10.612384 3.506440 7.993648 29 C 4.235332 7.558792 9.623636 3.509564 6.960634 30 C 5.092726 8.633074 10.590119 2.585543 8.032509 31 C 6.488612 9.763805 11.726265 1.156349 9.351999 32 H 3.326847 5.031941 6.162330 10.952005 2.151483 33 H 2.956453 2.736023 4.160314 9.457602 2.162603 34 H 4.054331 3.317125 3.926353 11.104371 2.197920 35 H 2.832326 5.352569 7.236592 9.367216 2.853706 36 H 4.084591 5.595739 7.079434 11.106813 2.790856 37 H 3.256697 6.447865 8.048917 10.151078 3.517944 38 H 3.820997 1.979144 4.110199 9.772483 1.956002 39 H 5.348078 3.666052 5.071320 11.667655 2.722851 40 H 7.606550 6.157107 5.904000 15.117146 4.741344 41 H 7.634351 5.433155 6.013158 14.130352 4.723408 42 H 6.416999 3.235203 2.148891 12.882118 4.032569 43 H 3.357201 7.369773 8.681815 7.744128 5.865731 44 H 7.149275 2.103840 2.151798 11.922573 5.025229 45 H 4.110184 8.353060 9.945383 5.627751 7.179190 46 H 2.475713 5.797441 7.937923 5.648889 4.884643 47 H 5.853325 9.746505 11.485508 3.488132 8.970893 48 H 4.863713 7.687561 9.817625 3.493925 7.284882 11 12 13 14 15 11 C 0.000000 12 C 2.563738 0.000000 13 C 2.540775 2.550637 0.000000 14 C 1.539039 3.928819 3.102886 0.000000 15 C 1.511697 2.920401 3.896535 2.499664 0.000000 16 C 3.180551 3.129013 1.395105 3.863450 4.506966 17 C 3.579788 3.666286 1.399116 3.647937 4.946416 18 C 3.692708 4.468022 5.956160 4.302122 2.230081 19 C 4.456372 4.436112 2.455813 4.878850 5.841564 20 C 4.753637 4.836797 2.445984 4.702498 6.194916 21 C 4.947055 2.546829 3.684444 6.181512 5.458676 22 C 3.930242 4.603867 6.224354 4.777103 2.449948 23 C 5.081312 5.119118 2.799445 5.205068 6.543868 24 C 4.960711 5.589709 7.104692 5.356463 3.595374 25 C 5.704264 3.498177 4.336401 6.652892 6.189245 26 C 6.190134 6.738563 8.399593 6.624342 4.742786 27 C 5.248785 5.832656 7.133544 5.417643 4.137498 28 C 7.384883 7.866162 9.512295 7.704055 5.992310 29 C 6.613168 7.103240 8.411327 6.690807 5.524416 30 C 7.575333 8.033702 9.525962 7.741058 6.327936 31 C 8.950955 9.355852 10.830059 9.048681 7.739117 32 H 1.091864 2.849300 2.635229 2.150105 2.105260 33 H 2.802600 1.090437 3.481739 4.153945 2.583369 34 H 2.785826 1.087885 2.846963 4.266496 3.127980 35 H 2.174645 4.204476 3.579885 1.088925 2.766836 36 H 2.179664 4.272980 2.737018 1.091499 3.453454 37 H 2.167161 4.722164 4.038560 1.092057 2.718641 38 H 3.236579 2.421257 2.785114 3.796370 3.772278 39 H 3.770309 3.899874 2.133138 3.653153 4.984609 40 H 5.166540 5.117855 3.429731 5.656749 6.475740 41 H 5.632390 5.742149 3.428648 5.399974 7.051877 42 H 5.132939 2.886980 3.970125 6.453099 5.638750 43 H 4.961794 5.479671 7.220180 5.814544 3.507562 44 H 6.557434 4.480943 5.145616 7.378116 7.030782 45 H 6.373011 6.921575 8.658779 6.922225 4.871498 46 H 4.603936 5.228060 6.296115 4.673114 3.735076 47 H 8.320530 8.770962 10.492123 8.671958 6.886144 48 H 7.076233 7.526943 8.664718 7.024647 6.153202 16 17 18 19 20 16 C 0.000000 17 C 2.367964 0.000000 18 C 6.674070 6.883488 0.000000 19 C 1.384940 2.784377 8.031500 0.000000 20 C 2.754377 1.392679 8.212762 2.424405 0.000000 21 C 3.830224 4.382466 6.840044 4.610830 5.085502 22 C 6.673492 7.339937 1.372652 8.019203 8.596894 23 C 2.363295 2.384866 8.689730 1.385185 1.384231 24 C 7.959287 7.881844 1.474192 9.311896 9.247349 25 C 4.999879 4.483055 7.286225 5.701079 5.239139 26 C 9.169085 9.240196 2.514298 10.533233 10.600436 27 C 8.175991 7.683570 2.490470 9.485189 9.056988 28 C 10.372884 10.248210 3.786069 11.732275 11.623819 29 C 9.503626 8.864756 3.770799 10.798164 10.230376 30 C 10.531877 10.088377 4.285016 11.861579 11.464325 31 C 11.881822 11.314336 5.714200 13.199217 12.683001 32 H 2.754192 3.845728 4.312498 3.974858 4.810485 33 H 4.158577 4.515214 3.639598 5.494939 5.775602 34 H 2.920755 4.146268 4.782294 4.200881 5.146639 35 H 4.597545 3.873612 4.134606 5.616426 5.024162 36 H 3.411061 3.022435 5.369616 4.189950 3.865898 37 H 4.573889 4.645044 4.299469 5.531166 5.589056 38 H 4.072097 2.968659 4.977727 5.138864 4.292945 39 H 3.348877 1.081413 6.697247 3.865751 2.143831 40 H 2.153151 3.866021 8.670075 1.081700 3.408933 41 H 3.836558 2.164331 8.986740 3.398666 1.082248 42 H 3.742083 4.846482 7.106588 4.446963 5.425987 43 H 7.583783 8.374460 2.216347 8.916677 9.616497 44 H 5.895666 5.056321 7.995919 6.499464 5.726723 45 H 9.283062 9.619586 2.744682 10.645620 10.950992 46 H 7.424762 6.732491 2.681232 8.692006 8.096656 47 H 11.298464 11.273932 4.658464 12.664814 12.646993 48 H 9.848974 8.955301 4.636416 11.093331 10.292214 21 22 23 24 25 21 C 0.000000 22 C 6.887006 0.000000 23 C 5.161450 8.866134 0.000000 24 C 7.830865 2.542516 9.861729 0.000000 25 C 2.098238 7.694618 5.780259 7.975161 0.000000 26 C 8.891787 3.032936 11.159011 1.404683 9.110413 27 C 7.977854 3.781761 9.847077 1.403977 7.764225 28 C 9.926446 4.416675 12.277754 2.429018 9.931461 29 C 9.114499 4.963869 11.094539 2.428540 8.708555 30 C 10.034934 5.228447 12.257076 2.810956 9.755236 31 C 11.259728 6.633598 13.537115 4.240150 10.829439 32 H 5.002511 4.216275 4.833523 5.695877 6.108339 33 H 3.206140 3.853240 6.155978 4.661371 3.871971 34 H 2.654310 4.603234 5.138901 6.045273 4.150998 35 H 6.454000 4.903502 5.764248 4.939665 6.597774 36 H 6.226179 5.797564 4.352835 6.424149 6.685135 37 H 7.057285 4.637105 5.954528 5.359619 7.663922 38 H 3.722542 5.711999 5.191711 5.671464 3.207085 39 H 4.759225 7.344418 3.367059 7.529384 4.420232 40 H 5.115610 8.506285 2.160382 10.013027 6.438324 41 H 5.871168 9.473039 2.143113 9.928492 5.714874 42 H 1.079085 6.947611 5.228550 8.212901 3.154872 43 H 7.615346 1.078107 9.828382 2.949636 8.491477 44 H 3.140718 8.516566 6.395825 8.544548 1.079164 45 H 9.058687 2.736647 11.387313 2.163926 9.504103 46 H 7.363790 4.049643 8.955255 2.147456 7.039694 47 H 10.786028 5.074202 13.261068 3.409799 10.852297 48 H 9.427670 5.903367 11.260596 3.409220 8.792209 26 27 28 29 30 26 C 0.000000 27 C 2.413804 0.000000 28 C 1.385831 2.789240 0.000000 29 C 2.787510 1.387415 2.424519 0.000000 30 C 2.415491 2.416519 1.403800 1.402262 0.000000 31 C 3.722024 3.724362 2.455258 2.455995 1.429196 32 H 6.813938 6.158484 8.084904 7.539323 8.410865 33 H 5.764085 4.946451 6.861256 6.188394 7.052047 34 H 7.083439 6.497546 8.301582 7.806728 8.629528 35 H 6.268953 4.746038 7.214497 5.933508 7.078228 36 H 7.708012 6.413709 8.773825 7.657231 8.759755 37 H 6.505136 5.574245 7.607545 6.825593 7.755430 38 H 7.008807 5.316391 7.866004 6.398075 7.607172 39 H 8.919589 7.151821 9.821499 8.242629 9.527386 40 H 11.173322 10.295785 12.420365 11.634970 12.640615 41 H 11.307685 9.610672 12.261315 10.710056 11.996738 42 H 9.204237 8.522436 10.318820 9.714263 10.558908 43 H 2.925947 4.322814 4.261022 5.322927 5.305898 44 H 9.677988 8.184762 10.388021 9.007833 10.086651 45 H 1.082979 3.402217 2.128889 3.870350 3.389080 46 H 3.392009 1.081725 3.870935 2.145175 3.398550 47 H 2.145983 3.872094 1.082863 3.405552 2.157148 48 H 3.870477 2.146907 3.405735 1.082971 2.155585 31 32 33 34 35 31 C 0.000000 32 H 9.812387 0.000000 33 H 8.368384 3.278901 0.000000 34 H 9.990531 2.649959 1.773936 0.000000 35 H 8.321375 3.059282 4.259804 4.767198 0.000000 36 H 10.042040 2.496127 4.729064 4.570784 1.773977 37 H 9.066257 2.471284 4.855494 4.904525 1.771482 38 H 8.775476 4.055609 2.591319 3.473728 3.493037 39 H 10.685432 4.304726 4.556771 4.604476 3.563390 40 H 14.004348 4.504309 6.170208 4.680460 6.487532 41 H 13.155368 5.783460 6.627960 6.144470 5.577100 42 H 11.829605 4.962126 3.596553 2.558560 6.881787 43 H 6.640358 5.146777 4.695729 5.381023 5.957729 44 H 11.064153 7.043543 4.764571 5.201981 7.205430 45 H 4.582248 6.841547 5.973198 7.103881 6.726650 46 H 4.598465 5.601559 4.452577 5.996659 3.900996 47 H 2.675782 8.957825 7.751770 9.139318 8.228417 48 H 2.677220 8.070038 6.670585 8.328833 6.151979 36 37 38 39 40 36 H 0.000000 37 H 1.769171 0.000000 38 H 4.011422 4.827004 0.000000 39 H 3.159562 4.708135 2.484204 0.000000 40 H 4.997189 6.180874 6.112858 4.947382 0.000000 41 H 4.521535 6.285690 4.839331 2.491541 4.296067 42 H 6.482508 7.228924 4.545756 5.400863 4.736822 43 H 6.828838 5.595538 6.705951 8.402561 9.333706 44 H 7.382496 8.419958 3.737984 4.833482 7.270774 45 H 8.008039 6.708766 7.533170 9.410795 11.196058 46 H 5.599257 4.979128 4.402895 6.141644 9.557107 47 H 9.751885 8.513445 8.896221 10.875093 13.313583 48 H 7.910258 7.244343 6.479994 8.226598 11.988906 41 42 43 44 45 41 H 0.000000 42 H 6.300510 0.000000 43 H 10.512668 7.603397 0.000000 44 H 6.023888 4.168010 9.314297 0.000000 45 H 11.728095 9.248619 2.268544 10.153023 0.000000 46 H 8.602714 7.974659 4.796198 7.435356 4.295741 47 H 13.306632 11.130360 4.708836 11.315711 2.450562 48 H 10.670525 10.117663 6.341992 8.973415 4.953291 46 47 48 46 H 0.000000 47 H 4.953791 0.000000 48 H 2.475118 4.300111 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2705689 0.0618735 0.0588068 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3177980431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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 off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.94D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-11098.chk" B after Tr= 0.000002 -0.000021 -0.000007 Rot= 1.000000 -0.000018 0.000007 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1356 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1293 579. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81326317 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005166 -0.000002429 0.000025527 2 9 0.000004374 0.000005300 -0.000000567 3 9 0.000025222 0.000001550 0.000003959 4 8 0.000011487 -0.000047597 0.000003217 5 7 0.000026848 -0.000011430 -0.000025421 6 7 0.000000127 0.000005929 -0.000018680 7 7 -0.000035992 -0.000035707 -0.000002059 8 7 -0.000043377 0.000020259 0.000003819 9 7 0.000004898 -0.000010166 -0.000048413 10 6 0.000013715 0.000021128 -0.000029344 11 6 -0.000004419 -0.000014524 0.000007307 12 6 0.000012122 0.000000863 0.000022998 13 6 0.000001361 -0.000003209 0.000024185 14 6 0.000000446 0.000012413 0.000002271 15 6 0.000006580 0.000005871 -0.000016189 16 6 -0.000002179 0.000000777 -0.000006876 17 6 -0.000006026 -0.000006464 -0.000006712 18 6 -0.000003706 -0.000002062 -0.000000608 19 6 0.000021459 0.000000352 0.000006149 20 6 0.000023765 0.000007194 -0.000000482 21 6 0.000001700 0.000040953 -0.000031118 22 6 -0.000004477 -0.000003819 -0.000006450 23 6 -0.000048871 -0.000005124 -0.000006291 24 6 -0.000010324 0.000005394 0.000000553 25 6 0.000020240 0.000003249 0.000059435 26 6 -0.000001984 0.000000050 0.000010342 27 6 0.000001003 -0.000002226 -0.000005316 28 6 0.000027791 -0.000001124 0.000005158 29 6 -0.000009839 -0.000002489 -0.000006871 30 6 -0.000013260 -0.000009091 -0.000042886 31 6 0.000000511 0.000022747 0.000096141 32 1 -0.000003972 0.000006830 -0.000007253 33 1 -0.000000636 -0.000008668 0.000006166 34 1 -0.000004725 0.000000501 0.000001501 35 1 0.000001344 0.000000082 -0.000006113 36 1 0.000001466 0.000002916 0.000003142 37 1 0.000000446 0.000002845 0.000003384 38 1 -0.000009499 0.000007291 -0.000000276 39 1 -0.000002810 -0.000002615 -0.000002278 40 1 -0.000001974 -0.000000890 0.000000876 41 1 -0.000001709 -0.000000346 -0.000001971 42 1 0.000003983 -0.000003584 -0.000010576 43 1 -0.000005816 -0.000002673 -0.000000137 44 1 -0.000000594 -0.000005211 0.000004748 45 1 0.000003725 0.000006398 -0.000009104 46 1 -0.000000129 0.000001631 0.000001523 47 1 -0.000002092 0.000000229 -0.000002539 48 1 -0.000001373 -0.000001302 0.000002126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096141 RMS 0.000016876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080038 RMS 0.000011475 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.01D-07 DEPred=-1.52D-07 R= 6.64D-01 Trust test= 6.64D-01 RLast= 6.22D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00228 0.00275 0.00399 0.00650 0.00727 Eigenvalues --- 0.00885 0.01086 0.01177 0.01466 0.01471 Eigenvalues --- 0.01612 0.01670 0.01711 0.01752 0.01926 Eigenvalues --- 0.02042 0.02052 0.02112 0.02118 0.02123 Eigenvalues --- 0.02142 0.02155 0.02156 0.02162 0.02186 Eigenvalues --- 0.02195 0.02224 0.02227 0.02242 0.02280 Eigenvalues --- 0.02284 0.02301 0.02345 0.02458 0.02462 Eigenvalues --- 0.02553 0.02847 0.03597 0.03956 0.04746 Eigenvalues --- 0.04913 0.05237 0.05508 0.05636 0.05695 Eigenvalues --- 0.05878 0.06623 0.07909 0.09427 0.12888 Eigenvalues --- 0.14738 0.15951 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16012 0.16025 0.16035 0.16155 0.17037 Eigenvalues --- 0.17798 0.19046 0.19526 0.21835 0.22151 Eigenvalues --- 0.22507 0.22719 0.23060 0.23651 0.24047 Eigenvalues --- 0.24138 0.24465 0.24691 0.24940 0.24962 Eigenvalues --- 0.25000 0.25031 0.25042 0.25080 0.25742 Eigenvalues --- 0.26147 0.26878 0.27896 0.28526 0.28712 Eigenvalues --- 0.30763 0.31171 0.32048 0.32980 0.34569 Eigenvalues --- 0.34676 0.34774 0.34783 0.34997 0.35216 Eigenvalues --- 0.35243 0.35595 0.35630 0.35635 0.35731 Eigenvalues --- 0.35768 0.35796 0.35821 0.36092 0.36234 Eigenvalues --- 0.36384 0.38355 0.41078 0.41426 0.41989 Eigenvalues --- 0.42656 0.43134 0.43427 0.44981 0.45336 Eigenvalues --- 0.46086 0.46387 0.46571 0.46971 0.47421 Eigenvalues --- 0.47676 0.47965 0.48124 0.48640 0.50663 Eigenvalues --- 0.51601 0.52586 0.52883 0.54294 0.60109 Eigenvalues --- 0.62369 0.65721 1.30500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.68032283D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77499 0.84488 -0.37214 -0.15119 -0.06221 RFO-DIIS coefs: 0.00411 -0.01579 -0.02264 Iteration 1 RMS(Cart)= 0.00065142 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33555 0.00002 -0.00017 0.00014 -0.00003 3.33552 R2 3.25722 -0.00001 0.00001 0.00001 0.00002 3.25724 R3 2.58239 -0.00000 -0.00004 0.00003 -0.00001 2.58238 R4 2.55761 -0.00003 0.00016 -0.00017 -0.00001 2.55759 R5 2.67597 -0.00002 0.00013 -0.00012 0.00000 2.67598 R6 1.84117 0.00001 0.00003 -0.00001 0.00002 1.84119 R7 2.57092 -0.00004 0.00011 -0.00012 -0.00001 2.57091 R8 2.75615 0.00002 0.00013 -0.00010 0.00002 2.75618 R9 2.54607 0.00003 -0.00012 0.00013 0.00001 2.54608 R10 2.44805 0.00000 0.00004 -0.00004 -0.00000 2.44805 R11 2.61205 -0.00000 -0.00004 0.00002 -0.00002 2.61202 R12 2.50280 0.00002 -0.00001 0.00002 0.00001 2.50281 R13 2.50171 -0.00001 0.00012 -0.00014 -0.00002 2.50169 R14 2.56489 -0.00001 -0.00003 0.00000 -0.00003 2.56487 R15 2.18518 0.00002 -0.00001 0.00001 -0.00001 2.18518 R16 2.97302 -0.00002 -0.00004 0.00003 -0.00001 2.97301 R17 2.93629 0.00002 -0.00000 0.00001 0.00001 2.93629 R18 2.91743 -0.00001 -0.00012 0.00013 0.00001 2.91744 R19 2.90836 -0.00001 -0.00001 0.00001 0.00000 2.90836 R20 2.85669 -0.00001 0.00004 -0.00003 0.00001 2.85670 R21 2.06332 -0.00001 0.00004 -0.00004 0.00000 2.06333 R22 2.06063 -0.00000 0.00000 0.00000 0.00000 2.06063 R23 2.05581 0.00000 0.00004 -0.00003 0.00000 2.05581 R24 2.63637 -0.00002 0.00001 0.00001 0.00002 2.63639 R25 2.64395 0.00001 -0.00008 0.00006 -0.00002 2.64393 R26 2.05777 0.00001 -0.00002 0.00002 -0.00001 2.05776 R27 2.06263 -0.00000 0.00003 -0.00003 -0.00000 2.06263 R28 2.06369 -0.00000 0.00001 -0.00002 -0.00000 2.06369 R29 2.61716 -0.00001 0.00003 -0.00004 -0.00001 2.61714 R30 2.63178 -0.00001 0.00007 -0.00006 0.00001 2.63179 R31 2.04357 -0.00000 0.00001 -0.00001 0.00000 2.04358 R32 2.59394 0.00000 0.00003 -0.00002 0.00001 2.59394 R33 2.78582 -0.00000 -0.00001 0.00003 0.00001 2.78583 R34 2.61762 0.00001 -0.00004 0.00005 0.00002 2.61764 R35 2.04412 0.00000 -0.00002 0.00002 0.00000 2.04412 R36 2.61582 0.00001 -0.00006 0.00004 -0.00001 2.61580 R37 2.04515 0.00000 -0.00002 0.00002 0.00000 2.04515 R38 2.03918 -0.00001 0.00003 -0.00003 -0.00000 2.03918 R39 2.03733 -0.00000 -0.00000 0.00000 -0.00000 2.03733 R40 2.65447 0.00001 -0.00002 0.00002 -0.00000 2.65447 R41 2.65313 0.00000 -0.00008 0.00008 0.00001 2.65314 R42 2.03932 -0.00001 0.00003 -0.00004 -0.00000 2.03932 R43 2.61884 0.00001 0.00000 -0.00002 -0.00001 2.61883 R44 2.04653 -0.00001 0.00002 -0.00002 0.00000 2.04654 R45 2.62183 -0.00000 0.00005 -0.00005 -0.00000 2.62183 R46 2.04416 -0.00000 0.00002 -0.00002 -0.00000 2.04416 R47 2.65280 -0.00000 -0.00003 0.00003 0.00001 2.65281 R48 2.04631 -0.00000 0.00000 0.00000 0.00001 2.04632 R49 2.64989 0.00001 -0.00004 0.00003 -0.00000 2.64989 R50 2.04652 -0.00000 -0.00000 0.00001 0.00001 2.04652 R51 2.70079 -0.00001 0.00005 -0.00005 -0.00000 2.70079 A1 1.55695 -0.00001 0.00005 -0.00006 -0.00000 1.55694 A2 1.89211 -0.00001 0.00002 -0.00010 -0.00008 1.89203 A3 2.10384 0.00003 0.00017 -0.00010 0.00007 2.10391 A4 1.90455 -0.00002 -0.00010 0.00008 -0.00001 1.90454 A5 2.27480 -0.00001 -0.00007 0.00001 -0.00006 2.27474 A6 1.96773 -0.00001 0.00002 -0.00001 0.00001 1.96774 A7 1.79643 -0.00000 0.00023 -0.00025 -0.00001 1.79642 A8 1.79752 -0.00005 0.00021 -0.00023 -0.00002 1.79750 A9 1.87072 -0.00002 0.00006 -0.00011 -0.00005 1.87067 A10 1.90286 0.00003 0.00010 -0.00009 0.00000 1.90287 A11 1.92639 0.00000 -0.00004 0.00008 0.00005 1.92644 A12 1.92228 -0.00000 0.00012 -0.00010 0.00002 1.92231 A13 1.90577 0.00001 -0.00009 0.00005 -0.00004 1.90573 A14 1.93478 -0.00001 -0.00015 0.00017 0.00001 1.93479 A15 1.94687 -0.00001 -0.00002 -0.00001 -0.00002 1.94685 A16 1.98038 -0.00000 0.00011 -0.00012 -0.00000 1.98038 A17 1.85447 -0.00000 0.00007 -0.00007 -0.00000 1.85447 A18 1.92055 -0.00000 0.00004 -0.00005 -0.00000 1.92054 A19 1.89234 0.00000 -0.00012 0.00015 0.00002 1.89237 A20 1.86420 0.00000 -0.00010 0.00011 0.00001 1.86421 A21 1.96143 0.00003 0.00012 -0.00010 0.00002 1.96145 A22 1.88765 0.00000 0.00006 0.00000 0.00006 1.88772 A23 1.87285 -0.00002 -0.00011 0.00004 -0.00007 1.87278 A24 1.89313 -0.00001 0.00003 -0.00004 -0.00001 1.89312 A25 1.94413 -0.00001 -0.00011 0.00009 -0.00002 1.94411 A26 1.90325 0.00000 0.00000 0.00001 0.00002 1.90326 A27 2.15319 -0.00001 -0.00016 0.00012 -0.00004 2.15315 A28 2.10760 0.00000 0.00009 -0.00007 0.00002 2.10762 A29 2.02233 0.00000 0.00007 -0.00005 0.00002 2.02234 A30 1.92886 0.00001 -0.00006 0.00004 -0.00002 1.92884 A31 1.93314 -0.00001 0.00000 -0.00001 -0.00001 1.93314 A32 1.91533 -0.00001 0.00005 -0.00006 -0.00000 1.91533 A33 1.90061 -0.00000 -0.00001 0.00002 0.00001 1.90062 A34 1.89596 0.00000 -0.00000 0.00002 0.00002 1.89598 A35 1.88907 0.00000 0.00001 -0.00001 0.00001 1.88908 A36 1.97684 0.00001 -0.00002 0.00002 0.00001 1.97684 A37 2.10263 -0.00000 0.00002 0.00003 0.00005 2.10268 A38 2.20317 -0.00001 -0.00000 -0.00005 -0.00006 2.20312 A39 2.08462 -0.00001 -0.00006 0.00005 -0.00000 2.08461 A40 2.03256 0.00001 0.00009 -0.00007 0.00002 2.03258 A41 2.16601 0.00000 -0.00003 0.00002 -0.00002 2.16599 A42 2.13556 -0.00000 -0.00003 0.00003 -0.00000 2.13556 A43 2.06048 0.00000 0.00004 -0.00005 -0.00001 2.06047 A44 2.08710 -0.00000 -0.00001 0.00002 0.00001 2.08712 A45 1.99603 0.00000 -0.00000 0.00000 -0.00000 1.99602 A46 2.07942 -0.00000 -0.00005 0.00005 -0.00000 2.07941 A47 2.20774 -0.00000 0.00006 -0.00005 0.00001 2.20774 A48 2.04394 0.00000 -0.00005 0.00005 0.00000 2.04394 A49 2.11371 -0.00000 0.00002 0.00000 0.00002 2.11373 A50 2.12554 -0.00000 0.00003 -0.00005 -0.00002 2.12552 A51 2.06592 0.00000 -0.00004 0.00004 -0.00000 2.06592 A52 2.11998 0.00000 -0.00002 0.00003 0.00001 2.11999 A53 2.09729 -0.00000 0.00006 -0.00007 -0.00001 2.09728 A54 1.92751 0.00004 -0.00006 0.00009 0.00002 1.92753 A55 2.14727 -0.00003 0.00007 -0.00007 0.00000 2.14727 A56 2.20839 -0.00001 -0.00001 -0.00001 -0.00002 2.20837 A57 1.92719 0.00001 -0.00005 0.00004 -0.00001 1.92718 A58 2.10317 -0.00001 0.00003 -0.00002 0.00001 2.10318 A59 2.25282 0.00000 0.00003 -0.00003 0.00000 2.25282 A60 2.06671 0.00001 -0.00007 0.00006 -0.00001 2.06670 A61 2.08387 0.00000 -0.00002 0.00003 0.00001 2.08387 A62 2.13261 -0.00001 0.00009 -0.00009 0.00001 2.13262 A63 2.12380 0.00001 0.00007 -0.00007 -0.00000 2.12380 A64 2.09114 -0.00001 -0.00004 0.00003 -0.00000 2.09113 A65 2.06825 0.00000 -0.00003 0.00004 0.00001 2.06825 A66 1.99874 0.00003 -0.00029 0.00031 0.00003 1.99877 A67 2.12627 -0.00002 0.00017 -0.00019 -0.00002 2.12625 A68 2.15816 -0.00002 0.00012 -0.00013 -0.00000 2.15816 A69 2.11223 0.00000 0.00001 -0.00001 0.00000 2.11223 A70 2.10023 0.00000 -0.00002 0.00002 0.00000 2.10024 A71 2.07069 -0.00001 0.00000 -0.00001 -0.00000 2.07069 A72 2.11043 -0.00000 0.00001 -0.00002 -0.00001 2.11041 A73 2.07608 -0.00000 -0.00001 -0.00000 -0.00001 2.07607 A74 2.09668 0.00000 0.00000 0.00003 0.00003 2.09670 A75 2.09380 -0.00001 0.00004 -0.00004 0.00000 2.09380 A76 2.09881 0.00000 0.00000 0.00001 0.00001 2.09882 A77 2.09057 0.00000 -0.00005 0.00003 -0.00001 2.09056 A78 2.09522 -0.00000 0.00005 -0.00003 0.00001 2.09523 A79 2.09783 -0.00000 -0.00001 0.00001 -0.00001 2.09782 A80 2.09013 0.00000 -0.00003 0.00003 -0.00001 2.09013 A81 2.08644 0.00001 -0.00008 0.00007 -0.00001 2.08643 A82 2.09691 -0.00002 0.00004 -0.00006 -0.00002 2.09689 A83 2.09984 0.00001 0.00004 -0.00001 0.00003 2.09987 A84 3.13948 0.00008 0.00040 0.00104 0.00144 3.14092 A85 3.14035 0.00005 0.00045 0.00031 0.00076 3.14110 D1 0.00885 -0.00000 0.00001 -0.00002 -0.00001 0.00883 D2 3.11695 -0.00000 -0.00012 0.00015 0.00003 3.11698 D3 -0.00642 0.00000 0.00011 -0.00009 0.00002 -0.00640 D4 3.13200 0.00000 0.00007 -0.00001 0.00006 3.13206 D5 -2.75317 -0.00000 -0.00118 0.00039 -0.00079 -2.75396 D6 -0.67276 -0.00001 -0.00094 0.00016 -0.00078 -0.67354 D7 1.45636 -0.00000 -0.00109 0.00036 -0.00073 1.45563 D8 3.13747 0.00002 0.00053 -0.00005 0.00048 3.13794 D9 -0.00213 0.00002 0.00034 -0.00025 0.00009 -0.00204 D10 -1.01597 -0.00000 0.00044 0.00003 0.00048 -1.01549 D11 1.07331 0.00000 0.00060 -0.00008 0.00052 1.07384 D12 3.12426 -0.00000 0.00058 -0.00004 0.00054 3.12480 D13 2.12315 -0.00000 0.00067 0.00028 0.00096 2.12410 D14 -2.07076 0.00001 0.00083 0.00017 0.00100 -2.06976 D15 -0.01981 0.00000 0.00081 0.00021 0.00102 -0.01879 D16 -0.00171 -0.00001 -0.00026 0.00027 0.00002 -0.00169 D17 -3.13795 -0.00001 -0.00014 0.00005 -0.00010 -3.13805 D18 -3.14104 -0.00001 -0.00047 0.00005 -0.00042 -3.14146 D19 0.00590 -0.00001 -0.00035 -0.00018 -0.00053 0.00537 D20 -0.00868 -0.00000 -0.00012 0.00013 0.00000 -0.00868 D21 -3.11449 -0.00000 0.00001 -0.00005 -0.00004 -3.11453 D22 0.00364 0.00000 0.00021 -0.00021 0.00001 0.00365 D23 -3.13448 0.00000 -0.00002 -0.00000 -0.00002 -3.13450 D24 0.00536 -0.00002 -0.00033 0.00015 -0.00018 0.00519 D25 -3.14063 -0.00000 -0.00006 0.00010 0.00004 -3.14059 D26 0.00465 -0.00001 0.00005 -0.00017 -0.00012 0.00453 D27 3.14066 -0.00001 -0.00006 0.00007 0.00000 3.14066 D28 -0.00639 0.00002 0.00018 0.00000 0.00019 -0.00620 D29 3.13970 -0.00000 -0.00009 0.00006 -0.00003 3.13967 D30 -0.89619 0.00001 -0.00012 -0.00000 -0.00012 -0.89632 D31 1.28483 0.00001 0.00001 -0.00016 -0.00015 1.28468 D32 -2.95520 0.00001 -0.00001 -0.00013 -0.00014 -2.95534 D33 -2.96406 -0.00001 -0.00034 0.00023 -0.00011 -2.96418 D34 -0.78304 -0.00002 -0.00021 0.00007 -0.00014 -0.78318 D35 1.26011 -0.00001 -0.00023 0.00010 -0.00013 1.25999 D36 1.19073 0.00000 -0.00018 0.00006 -0.00012 1.19061 D37 -2.91143 -0.00000 -0.00004 -0.00010 -0.00014 -2.91157 D38 -0.86828 0.00000 -0.00006 -0.00007 -0.00014 -0.86841 D39 1.14942 0.00002 0.00012 0.00012 0.00024 1.14966 D40 -0.93667 0.00000 -0.00005 0.00021 0.00015 -0.93652 D41 -3.03148 0.00001 -0.00001 0.00016 0.00015 -3.03133 D42 -3.08573 0.00001 0.00033 -0.00013 0.00020 -3.08554 D43 1.11136 -0.00001 0.00015 -0.00004 0.00011 1.11147 D44 -0.98344 0.00000 0.00019 -0.00009 0.00011 -0.98334 D45 -0.97463 0.00000 0.00020 -0.00003 0.00017 -0.97445 D46 -3.06072 -0.00001 0.00002 0.00006 0.00008 -3.06063 D47 1.12767 -0.00000 0.00007 0.00001 0.00008 1.12775 D48 -3.09203 -0.00001 0.00016 0.00000 0.00016 -3.09186 D49 0.06272 -0.00001 0.00012 0.00007 0.00019 0.06291 D50 1.13900 0.00001 0.00016 0.00006 0.00022 1.13921 D51 -1.98944 0.00001 0.00011 0.00013 0.00025 -1.98920 D52 -0.98184 0.00002 0.00016 0.00005 0.00020 -0.98163 D53 2.17290 0.00002 0.00011 0.00012 0.00023 2.17314 D54 1.12753 -0.00000 0.00021 -0.00011 0.00010 1.12763 D55 -0.98039 -0.00000 0.00025 -0.00015 0.00011 -0.98028 D56 -3.06509 0.00000 0.00020 -0.00010 0.00011 -3.06499 D57 -1.08648 0.00000 0.00004 0.00008 0.00012 -1.08635 D58 3.08879 0.00000 0.00009 0.00004 0.00013 3.08892 D59 1.00409 0.00000 0.00004 0.00010 0.00013 1.00422 D60 -3.11954 -0.00000 0.00020 -0.00010 0.00010 -3.11944 D61 1.05573 -0.00000 0.00025 -0.00014 0.00011 1.05583 D62 -1.02898 -0.00000 0.00020 -0.00009 0.00011 -1.02887 D63 1.92313 0.00000 -0.00022 -0.00003 -0.00025 1.92289 D64 -1.25661 0.00000 -0.00036 0.00017 -0.00020 -1.25680 D65 -2.16494 -0.00001 -0.00012 -0.00016 -0.00028 -2.16523 D66 0.93850 -0.00000 -0.00027 0.00003 -0.00023 0.93827 D67 -0.11433 0.00000 -0.00030 0.00005 -0.00025 -0.11458 D68 2.98911 0.00000 -0.00044 0.00024 -0.00020 2.98892 D69 0.01037 0.00000 -0.00003 0.00002 -0.00001 0.01036 D70 -3.13272 0.00000 -0.00008 0.00009 0.00001 -3.13271 D71 3.13941 0.00000 0.00001 -0.00005 -0.00004 3.13937 D72 -0.00369 -0.00000 -0.00004 0.00002 -0.00002 -0.00371 D73 3.13266 0.00000 0.00002 -0.00003 -0.00000 3.13266 D74 0.00066 0.00000 0.00006 -0.00007 -0.00001 0.00065 D75 0.00328 0.00000 -0.00002 0.00004 0.00002 0.00330 D76 -3.12873 0.00000 0.00002 -0.00000 0.00002 -3.12871 D77 -3.14121 -0.00000 0.00001 0.00001 0.00002 -3.14119 D78 0.00116 -0.00000 -0.00002 0.00003 0.00002 0.00118 D79 0.00184 -0.00000 0.00006 -0.00006 0.00000 0.00184 D80 -3.13897 0.00000 0.00004 -0.00004 -0.00000 -3.13897 D81 -0.00113 -0.00000 0.00005 -0.00006 -0.00001 -0.00113 D82 -3.14095 0.00000 -0.00001 0.00000 -0.00000 -3.14095 D83 3.13073 -0.00000 0.00001 -0.00001 -0.00000 3.13073 D84 -0.00909 -0.00000 -0.00005 0.00005 -0.00000 -0.00909 D85 0.00316 -0.00000 -0.00020 0.00018 -0.00002 0.00314 D86 -3.13491 -0.00000 -0.00016 0.00010 -0.00006 -3.13497 D87 3.14098 -0.00000 0.00005 -0.00004 0.00001 3.14099 D88 0.00291 -0.00000 0.00009 -0.00012 -0.00003 0.00288 D89 -3.02450 -0.00000 -0.00016 -0.00033 -0.00049 -3.02499 D90 0.11823 -0.00001 -0.00016 -0.00034 -0.00050 0.11774 D91 0.12103 -0.00000 -0.00042 -0.00010 -0.00053 0.12050 D92 -3.01943 -0.00001 -0.00042 -0.00011 -0.00053 -3.01996 D93 -3.14154 -0.00000 0.00007 -0.00008 -0.00001 -3.14154 D94 0.00059 0.00000 -0.00003 0.00005 0.00002 0.00061 D95 -0.00074 -0.00000 0.00010 -0.00011 -0.00000 -0.00074 D96 3.14140 -0.00000 -0.00000 0.00002 0.00002 3.14142 D97 3.14122 0.00000 -0.00013 0.00014 0.00001 3.14123 D98 -0.00092 0.00000 -0.00003 0.00001 -0.00002 -0.00094 D99 -0.00212 0.00000 -0.00007 0.00008 0.00001 -0.00212 D100 3.13893 -0.00000 0.00003 -0.00005 -0.00002 3.13891 D101 -3.13551 -0.00000 -0.00003 -0.00001 -0.00004 -3.13555 D102 0.01448 -0.00000 -0.00003 -0.00004 -0.00007 0.01442 D103 0.00496 0.00000 -0.00003 -0.00000 -0.00004 0.00492 D104 -3.12823 -0.00000 -0.00003 -0.00003 -0.00006 -3.12830 D105 3.13633 0.00000 0.00003 0.00000 0.00003 3.13636 D106 -0.00435 0.00000 0.00002 0.00001 0.00003 -0.00432 D107 -0.00416 -0.00000 0.00003 -0.00000 0.00003 -0.00413 D108 3.13834 0.00000 0.00002 0.00001 0.00003 3.13837 D109 -0.00252 0.00000 0.00001 0.00002 0.00003 -0.00249 D110 -3.13979 -0.00000 0.00000 -0.00001 -0.00001 -3.13980 D111 3.13081 0.00000 0.00001 0.00005 0.00006 3.13087 D112 -0.00646 0.00000 0.00000 0.00002 0.00002 -0.00644 D113 0.00094 -0.00000 -0.00001 -0.00001 -0.00002 0.00092 D114 -3.13986 0.00000 -0.00002 0.00002 -0.00000 -3.13986 D115 -3.14158 -0.00000 -0.00000 -0.00002 -0.00002 3.14159 D116 0.00081 -0.00000 -0.00001 0.00001 0.00000 0.00081 D117 -0.00081 -0.00000 0.00001 -0.00003 -0.00002 -0.00082 D118 -3.14136 -0.00000 -0.00001 -0.00003 -0.00004 -3.14140 D119 3.13649 -0.00000 0.00002 0.00000 0.00002 3.13651 D120 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D121 0.00159 0.00000 -0.00001 0.00002 0.00001 0.00160 D122 -3.14105 0.00000 0.00001 0.00003 0.00004 -3.14101 D123 -3.14079 0.00000 -0.00000 -0.00000 -0.00001 -3.14080 D124 -0.00024 0.00000 0.00001 0.00000 0.00001 -0.00023 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003411 0.001800 NO RMS Displacement 0.000651 0.001200 YES Predicted change in Energy=-1.504552D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735757 -1.721741 2.556336 2 9 0 -3.572495 -1.095439 1.769817 3 9 0 -7.066740 -1.196938 -1.359279 4 8 0 -0.922335 0.278291 -1.325542 5 7 0 -2.119781 2.079307 0.691025 6 7 0 1.556199 -1.020755 0.224922 7 7 0 -1.811273 2.802107 -0.419497 8 7 0 -3.436746 3.832840 0.756865 9 7 0 8.693385 0.950103 -1.605409 10 6 0 -1.583628 -0.208774 -0.171982 11 6 0 -0.889821 -1.564118 0.223985 12 6 0 -1.428714 0.826912 0.975934 13 6 0 -3.073901 -0.471842 -0.477491 14 6 0 -0.801668 -2.525295 -0.974768 15 6 0 0.476978 -1.382188 0.843665 16 6 0 -3.989834 -0.901629 0.483080 17 6 0 -3.580381 -0.300294 -1.770373 18 6 0 2.659211 -0.975102 1.056681 19 6 0 -5.327069 -1.151851 0.223794 20 6 0 -4.915991 -0.538038 -2.085322 21 6 0 -3.091987 2.713912 1.374680 22 6 0 2.400760 -1.321737 2.359459 23 6 0 -5.764553 -0.960163 -1.076447 24 6 0 3.962636 -0.570958 0.498994 25 6 0 -2.630268 3.839502 -0.334797 26 6 0 5.142668 -0.638036 1.258045 27 6 0 4.041799 -0.103818 -0.822625 28 6 0 6.359689 -0.247831 0.722220 29 6 0 5.255487 0.288333 -1.368604 30 6 0 6.426047 0.220472 -0.599504 31 6 0 7.679193 0.623648 -1.155987 32 1 0 -1.524031 -2.020731 0.986518 33 1 0 -0.367999 1.045414 1.103210 34 1 0 -1.827129 0.443385 1.912774 35 1 0 -0.156885 -2.111867 -1.748774 36 1 0 -1.790981 -2.706941 -1.398598 37 1 0 -0.387839 -3.482445 -0.650429 38 1 0 -1.072307 1.239253 -1.383400 39 1 0 -2.897963 0.020350 -2.545583 40 1 0 -5.996024 -1.481776 1.007199 41 1 0 -5.292331 -0.401206 -3.090761 42 1 0 -3.504983 2.336100 2.297240 43 1 0 3.076195 -1.362007 3.198792 44 1 0 -2.639326 4.619749 -1.080267 45 1 0 5.117749 -1.005398 2.276510 46 1 0 3.137973 -0.052029 -1.414690 47 1 0 7.262007 -0.306285 1.318041 48 1 0 5.302850 0.648376 -2.388878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424014 0.000000 3 F 8.745651 4.691619 0.000000 4 O 4.671014 4.300201 6.319110 0.000000 5 N 5.107000 3.654201 6.277733 2.957039 0.000000 6 N 2.569046 5.356845 8.769026 3.199154 4.831198 7 N 5.983990 4.804775 6.670494 2.825026 1.360469 8 N 7.176437 5.033134 6.553899 4.826334 2.193994 9 N 9.369243 12.885193 15.907605 9.643222 11.111852 10 C 3.887458 2.917594 5.696549 1.416065 2.503509 11 C 2.847316 3.131453 6.387165 2.407605 3.873690 12 C 3.698410 2.986886 6.429350 2.419544 1.458507 13 C 5.027906 2.384924 4.152840 2.431280 2.963804 14 C 3.934218 4.153881 6.415880 2.828019 5.070961 15 C 1.765079 4.163919 7.860978 3.069320 4.329943 16 C 5.225148 1.366538 3.598451 3.751382 3.525098 17 C 6.274549 3.628397 3.623213 2.756419 3.722141 18 C 2.550708 6.273533 10.023982 4.480341 5.683475 19 C 6.520995 2.339209 2.352575 4.883382 4.576612 20 C 7.408671 4.120410 2.363685 4.146438 4.730475 21 C 5.976868 3.859817 6.210310 4.234482 1.347328 22 C 1.723659 6.006552 10.172421 5.213662 5.897971 23 C 7.485395 3.595085 1.353421 5.004287 5.064257 24 C 3.996212 7.659523 11.202329 5.283285 6.637514 25 C 7.114506 5.447095 6.789520 4.071958 2.100285 26 C 4.720259 8.742151 12.499297 6.655737 7.774873 27 C 4.996496 8.104415 11.175086 5.004154 6.709862 28 C 6.096311 10.023182 13.619928 7.582744 8.793063 29 C 6.314548 9.470891 12.411422 6.177980 7.864111 30 C 6.790503 10.359351 13.588290 7.384389 8.840357 31 C 8.215443 11.752280 14.859287 8.610128 10.077217 32 H 2.767736 2.380321 6.074786 3.315593 4.153618 33 H 3.314664 3.911063 7.480985 2.606645 2.075469 34 H 3.416186 2.331249 6.391441 3.366392 2.062658 35 H 4.413952 5.007994 6.981039 2.545171 5.231780 36 H 4.795469 3.976127 5.487740 3.109902 5.232858 37 H 3.826995 4.658049 7.094627 3.858056 5.977642 38 H 5.249581 4.652366 6.470613 0.974314 2.471059 39 H 6.501414 4.508066 4.501979 2.336267 3.914142 40 H 6.911894 2.569890 2.613003 5.855069 5.273191 41 H 8.364889 5.202405 2.603795 4.761783 5.524484 42 H 5.875124 3.472491 6.207946 4.901958 2.136505 43 H 2.453530 6.805741 11.121258 6.256869 6.717865 44 H 8.051743 6.454236 7.315306 4.675091 3.140263 45 H 4.448967 8.705469 12.716817 7.148794 8.025648 46 H 4.932305 7.500679 10.268888 4.074698 6.051497 47 H 6.791821 10.872594 14.603914 8.620540 9.700626 48 H 7.136592 9.955270 12.548786 6.326182 8.162648 6 7 8 9 10 6 N 0.000000 7 N 5.135116 0.000000 8 N 6.983541 2.255749 0.000000 9 N 7.627176 10.732387 12.689782 0.000000 10 C 3.267317 3.029602 4.542185 10.441010 0.000000 11 C 2.505646 4.508554 5.991489 10.075010 1.573249 12 C 3.589930 2.448463 3.621572 10.446788 1.553820 13 C 4.715137 3.509463 4.492836 11.906432 1.543844 14 C 3.043424 5.450581 7.097046 10.130751 2.573363 15 C 1.295452 4.933558 6.520835 8.885206 2.579639 16 C 5.553316 4.390721 4.774522 12.986713 2.588239 17 C 5.557403 3.818311 4.846685 12.338397 2.559347 18 C 1.382224 6.035862 7.769613 6.870545 4.483141 19 C 6.884516 5.329955 5.357670 14.294660 3.880642 20 C 6.889085 4.854979 5.419481 13.698905 3.856674 21 C 6.072505 2.206145 1.323840 12.283604 3.634475 22 C 2.315193 6.516893 7.950751 7.776796 4.849971 23 C 7.435768 5.496789 5.634945 14.593179 4.343130 24 C 2.463407 6.749757 8.614569 5.396491 5.598431 25 C 6.439091 1.324431 1.357268 11.755347 4.184556 26 C 3.751877 7.937634 9.687428 4.830024 6.890015 27 C 2.848918 6.547164 8.597715 4.833296 5.663901 28 C 4.890627 8.796036 10.612408 3.506999 7.993585 29 C 4.235300 7.560354 9.624762 3.509011 6.960783 30 C 5.092715 8.634273 10.590733 2.585541 8.032554 31 C 6.488608 9.765093 11.726978 1.156346 9.352061 32 H 3.326830 5.031813 6.162427 10.951690 2.151478 33 H 2.956854 2.736356 4.160157 9.458032 2.162604 34 H 4.054561 3.317123 3.926244 11.104755 2.197910 35 H 2.832076 5.352674 7.237075 9.366081 2.853705 36 H 4.084440 5.595413 7.079780 11.105794 2.790774 37 H 3.256600 6.447874 8.049205 10.150276 3.517917 38 H 3.821437 1.979316 4.110718 9.772493 1.955957 39 H 5.347818 3.665967 5.072626 11.666521 2.722859 40 H 7.606614 6.156237 5.904043 15.116828 4.741334 41 H 7.634132 5.432737 6.014530 14.129138 4.723430 42 H 6.417051 3.235193 2.148870 12.882229 4.032995 43 H 3.357193 7.370156 8.681465 7.744612 5.865663 44 H 7.149912 2.103833 2.151780 11.923607 5.025348 45 H 4.110217 8.353256 9.944710 5.628361 7.179009 46 H 2.475635 5.799271 7.939445 5.648295 4.884917 47 H 5.853343 9.747079 11.485233 3.489114 8.970782 48 H 4.863676 7.689458 9.819218 3.492934 7.285116 11 12 13 14 15 11 C 0.000000 12 C 2.563758 0.000000 13 C 2.540736 2.550656 0.000000 14 C 1.539039 3.928831 3.102740 0.000000 15 C 1.511702 2.920493 3.896527 2.499666 0.000000 16 C 3.180581 3.128913 1.395115 3.863420 4.507035 17 C 3.579641 3.666397 1.399106 3.647583 4.946297 18 C 3.692689 4.468210 5.956134 4.302042 2.230075 19 C 4.456358 4.436033 2.455805 4.878745 5.841597 20 C 4.753503 4.836888 2.445977 4.702146 6.194811 21 C 4.947239 2.546811 3.685091 6.181809 5.458712 22 C 3.930257 4.603879 6.224348 4.777150 2.449943 23 C 5.081230 5.119122 2.799431 5.204825 6.543826 24 C 4.960679 5.590006 7.104661 5.356304 3.595373 25 C 5.704429 3.498207 4.336458 6.653118 6.189492 26 C 6.190140 6.738599 8.399507 6.624374 4.742798 27 C 5.248690 5.833317 7.133565 5.417182 4.137475 28 C 7.384866 7.866298 9.512208 7.704001 5.992311 29 C 6.613072 7.103904 8.411340 6.690346 5.524393 30 C 7.575277 8.034117 9.525922 7.740796 6.327928 31 C 8.950902 9.356301 10.830027 9.048408 7.739114 32 H 1.091867 2.849257 2.635237 2.150125 2.105274 33 H 2.802676 1.090439 3.481750 4.154037 2.583525 34 H 2.785789 1.087886 2.847006 4.266442 3.128038 35 H 2.174627 4.204522 3.579780 1.088922 2.766759 36 H 2.179658 4.272909 2.736784 1.091498 3.453455 37 H 2.167156 4.722185 4.038386 1.092056 2.718696 38 H 3.236646 2.421469 2.784761 3.796320 3.772540 39 H 3.770104 3.900041 2.133123 3.652700 4.984411 40 H 5.166577 5.117748 3.429734 5.656719 6.475834 41 H 5.632229 5.742284 3.428645 5.399559 7.051735 42 H 5.133143 2.886935 3.971083 6.453457 5.638667 43 H 4.961815 5.479659 7.220188 5.814607 3.507557 44 H 6.557595 4.480978 5.145532 7.378331 7.031083 45 H 6.373063 6.921346 8.658656 6.922456 4.871526 46 H 4.603781 5.228982 6.296187 4.672403 3.735022 47 H 8.320541 8.770963 10.492013 8.672014 6.886161 48 H 7.076112 7.527801 8.664770 7.024032 6.153175 16 17 18 19 20 16 C 0.000000 17 C 2.367976 0.000000 18 C 6.674145 6.883321 0.000000 19 C 1.384933 2.784380 8.031538 0.000000 20 C 2.754389 1.392685 8.212606 2.424411 0.000000 21 C 3.830564 4.383529 6.840047 4.611318 5.086629 22 C 6.673602 7.339816 1.372656 8.019305 8.596808 23 C 2.363299 2.384862 8.689664 1.385195 1.384223 24 C 7.959358 7.881649 1.474200 9.311917 9.247151 25 C 4.999567 4.483470 7.286647 5.700734 5.239440 26 C 9.169114 9.239966 2.514303 10.533237 10.600224 27 C 8.176093 7.683388 2.490477 9.485201 9.056763 28 C 10.372909 10.247964 3.786069 11.732262 11.623574 29 C 9.503720 8.864562 3.770799 10.798164 10.230129 30 C 10.531936 10.088148 4.285020 11.861569 11.464067 31 C 11.881885 11.314113 5.714204 13.199206 12.682739 32 H 2.754273 3.845638 4.312514 3.974896 4.810403 33 H 4.158512 4.515286 3.639870 5.494881 5.775664 34 H 2.920681 4.146387 4.782494 4.200834 5.146750 35 H 4.597537 3.873318 4.134393 5.616356 5.023873 36 H 3.410984 3.021940 5.369531 4.189794 3.865413 37 H 4.573819 4.644640 4.299478 5.530996 5.588614 38 H 4.071742 2.968230 4.978111 5.138429 4.292478 39 H 3.348885 1.081415 6.696971 3.865755 2.143846 40 H 2.153154 3.866024 8.670194 1.081700 3.408929 41 H 3.836570 2.164343 8.986527 3.398669 1.082249 42 H 3.742879 4.847858 7.106359 4.448030 5.427565 43 H 7.583917 8.374356 2.216351 8.916816 9.616435 44 H 5.895213 5.056545 7.996462 6.498915 5.726789 45 H 9.283061 9.619351 2.744688 10.645624 10.950797 46 H 7.424890 6.732342 2.681222 8.692018 8.096438 47 H 11.298474 11.273674 4.658471 12.664801 12.646748 48 H 9.849093 8.955128 4.636419 11.093333 10.291960 21 22 23 24 25 21 C 0.000000 22 C 6.886692 0.000000 23 C 5.162312 8.866145 0.000000 24 C 7.831023 2.542530 9.861628 0.000000 25 C 2.098201 7.694715 5.780189 7.975823 0.000000 26 C 8.891497 3.032923 11.158902 1.404683 9.110655 27 C 7.978638 3.781798 9.846943 1.403981 7.765580 28 C 9.926319 4.416666 12.277616 2.429012 9.931913 29 C 9.115336 4.963894 11.094385 2.428531 8.710034 30 C 10.035319 5.228461 12.256921 2.810952 9.756244 31 C 11.260187 6.633607 13.536953 4.240146 10.830562 32 H 5.002600 4.216342 4.833494 5.695879 6.108352 33 H 3.205884 3.853257 6.155976 4.661774 3.872035 34 H 2.654186 4.603285 5.138939 6.045581 4.150930 35 H 6.454374 4.903409 5.764060 4.939363 6.598163 36 H 6.226503 5.797626 4.352503 6.423970 6.685207 37 H 7.057501 4.637280 5.954196 5.359530 7.664139 38 H 3.723001 5.712255 5.191226 5.671942 3.207508 39 H 4.760398 7.344188 3.367062 7.529072 4.420991 40 H 5.115885 8.506480 2.160380 10.013131 6.437801 41 H 5.872448 9.472905 2.143102 9.928221 5.715376 42 H 1.079085 6.947046 5.229988 8.212796 3.154832 43 H 7.614918 1.078107 9.828427 2.949652 8.491506 44 H 3.140681 8.516774 6.395505 8.545374 1.079163 45 H 9.057944 2.736601 11.387224 2.163929 9.503881 46 H 7.365014 4.049672 8.955116 2.147450 7.041505 47 H 10.785638 5.074191 13.260935 3.409800 10.852490 48 H 9.428897 5.903404 11.260430 3.409216 8.794140 26 27 28 29 30 26 C 0.000000 27 C 2.413812 0.000000 28 C 1.385823 2.789247 0.000000 29 C 2.787503 1.387413 2.424516 0.000000 30 C 2.415488 2.416524 1.403804 1.402260 0.000000 31 C 3.722010 3.724376 2.455246 2.456012 1.429195 32 H 6.813989 6.158410 8.084928 7.539246 8.410838 33 H 5.764151 4.947312 6.861444 6.189234 7.052576 34 H 7.083518 6.498166 8.301758 7.807364 8.629956 35 H 6.268843 4.745414 7.214303 5.932896 7.077826 36 H 7.708022 6.413214 8.773740 7.656714 8.759443 37 H 6.505340 5.573730 7.607630 6.825077 7.755207 38 H 7.009092 5.317179 7.866360 6.398862 7.607741 39 H 8.919238 7.151524 9.821129 8.242320 9.527037 40 H 11.173419 10.295869 12.420446 11.635043 12.640688 41 H 11.307405 9.610352 12.260992 10.709704 11.996384 42 H 9.203657 8.522950 10.318388 9.714813 10.558995 43 H 2.925910 4.322872 4.261001 5.322973 5.305921 44 H 9.678401 8.186324 10.388675 9.009571 10.087902 45 H 1.082981 3.402228 2.128882 3.870345 3.389079 46 H 3.392008 1.081723 3.870940 2.145188 3.398561 47 H 2.145986 3.872103 1.082866 3.405548 2.157147 48 H 3.870473 2.146903 3.405734 1.082974 2.155582 31 32 33 34 35 31 C 0.000000 32 H 9.812359 0.000000 33 H 8.368940 3.278913 0.000000 34 H 9.990994 2.649846 1.773949 0.000000 35 H 8.320971 3.059283 4.259906 4.767175 0.000000 36 H 10.041707 2.496182 4.729068 4.570672 1.773980 37 H 9.066014 2.471262 4.855631 4.904458 1.771492 38 H 8.776072 4.055621 2.591689 3.473892 3.493065 39 H 10.685092 4.304583 4.556881 4.604627 3.562972 40 H 14.004419 4.504401 6.170136 4.680384 6.487523 41 H 13.155004 5.783352 6.628058 6.144617 5.576747 42 H 11.829754 4.962271 3.596144 2.558394 6.882180 43 H 6.640371 5.146858 4.695701 5.381066 5.957642 44 H 11.065550 7.043540 4.764700 5.201920 7.205836 45 H 4.582229 6.841653 5.972930 7.103704 6.726733 46 H 4.598494 5.601417 4.453767 5.997474 3.900081 47 H 2.675750 8.957884 7.751789 9.139371 8.228331 48 H 2.677244 8.069927 6.671645 8.329636 6.151210 36 37 38 39 40 36 H 0.000000 37 H 1.769172 0.000000 38 H 4.011130 4.827025 0.000000 39 H 3.158971 4.707643 2.483831 0.000000 40 H 4.997127 6.180788 6.112443 4.947386 0.000000 41 H 4.520983 6.285165 4.838883 2.491571 4.296056 42 H 6.482999 7.229163 4.546218 5.402232 4.737686 43 H 6.828927 5.595739 6.706199 8.402340 9.333948 44 H 7.382507 8.420184 3.738341 4.834100 7.270045 45 H 8.008259 6.709265 7.533273 9.410440 11.196162 46 H 5.598518 4.978273 4.403958 6.141391 9.557177 47 H 9.751916 8.513696 8.896475 10.874708 13.313670 48 H 7.909566 7.243606 6.480953 8.226318 11.988972 41 42 43 44 45 41 H 0.000000 42 H 6.302222 0.000000 43 H 10.512557 7.602677 0.000000 44 H 6.024161 4.167969 9.314448 0.000000 45 H 11.727848 9.247570 2.268417 10.152953 0.000000 46 H 8.602394 7.975616 4.796256 7.437375 4.295740 47 H 13.306313 11.129650 4.708800 11.316099 2.450564 48 H 10.670151 10.118599 6.342057 8.975658 4.953290 46 47 48 46 H 0.000000 47 H 4.953799 0.000000 48 H 2.475136 4.300108 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2705400 0.0618707 0.0588092 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3058209386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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 off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.94D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-11098.chk" B after Tr= -0.000028 0.000002 -0.000047 Rot= 1.000000 -0.000004 -0.000004 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2356 2272. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2603. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3475 3168. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81326328 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011643 -0.000004332 0.000029005 2 9 0.000002682 0.000003517 0.000000972 3 9 0.000020599 0.000001563 0.000002332 4 8 -0.000002881 -0.000030489 0.000001809 5 7 0.000023396 -0.000010126 -0.000023182 6 7 -0.000000013 0.000004774 -0.000022090 7 7 -0.000021577 -0.000019639 0.000012412 8 7 -0.000031679 0.000027869 0.000013961 9 7 0.000033193 0.000004349 0.000008193 10 6 0.000011722 0.000017579 -0.000028557 11 6 -0.000002450 -0.000015207 0.000013463 12 6 0.000003371 -0.000004717 0.000018104 13 6 0.000002862 -0.000002655 0.000037254 14 6 -0.000000600 0.000012537 0.000007122 15 6 0.000001236 0.000010735 -0.000024859 16 6 0.000002348 0.000003792 -0.000015813 17 6 -0.000007500 -0.000004485 -0.000009026 18 6 0.000003219 -0.000001360 0.000003965 19 6 0.000015578 0.000000637 0.000001152 20 6 0.000027728 0.000008967 -0.000003491 21 6 -0.000004683 0.000023811 -0.000022784 22 6 -0.000008422 -0.000003007 -0.000007957 23 6 -0.000045136 -0.000008507 0.000002910 24 6 -0.000014115 0.000004656 0.000002933 25 6 0.000010846 -0.000008489 0.000023058 26 6 -0.000005822 -0.000006169 0.000016293 27 6 0.000006186 -0.000007711 0.000004485 28 6 0.000023046 0.000004333 0.000000524 29 6 -0.000005247 0.000008550 -0.000023257 30 6 0.000015188 -0.000005463 0.000028880 31 6 -0.000054361 -0.000001366 -0.000025787 32 1 -0.000004262 0.000006475 -0.000008474 33 1 -0.000001649 -0.000005863 0.000004219 34 1 0.000000155 0.000000139 0.000001721 35 1 0.000001993 -0.000001609 -0.000007992 36 1 0.000002584 0.000001701 0.000002930 37 1 0.000001917 0.000002306 0.000002339 38 1 -0.000002209 0.000000248 0.000001464 39 1 -0.000005255 -0.000002523 -0.000003857 40 1 -0.000001070 -0.000000790 0.000001606 41 1 -0.000000531 -0.000000084 -0.000002101 42 1 0.000006379 -0.000004680 -0.000009021 43 1 -0.000007326 -0.000002947 0.000000477 44 1 0.000000073 -0.000003702 0.000004160 45 1 0.000003195 0.000006204 -0.000010835 46 1 0.000000850 0.000002363 -0.000001261 47 1 -0.000004443 0.000000233 -0.000001879 48 1 -0.000000757 -0.000001417 0.000004479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054361 RMS 0.000013360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047662 RMS 0.000008447 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.08D-07 DEPred=-1.50D-07 R= 7.18D-01 Trust test= 7.18D-01 RLast= 3.34D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00195 0.00255 0.00397 0.00648 0.00728 Eigenvalues --- 0.00889 0.01085 0.01177 0.01458 0.01472 Eigenvalues --- 0.01611 0.01664 0.01748 0.01775 0.01928 Eigenvalues --- 0.02042 0.02053 0.02113 0.02118 0.02132 Eigenvalues --- 0.02142 0.02155 0.02156 0.02163 0.02186 Eigenvalues --- 0.02195 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02291 0.02345 0.02437 0.02459 0.02534 Eigenvalues --- 0.02835 0.02897 0.03701 0.04751 0.04917 Eigenvalues --- 0.05163 0.05509 0.05539 0.05640 0.05857 Eigenvalues --- 0.06525 0.07574 0.08087 0.09434 0.12875 Eigenvalues --- 0.14807 0.15967 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16015 0.16053 0.16105 0.16171 0.17089 Eigenvalues --- 0.17853 0.19141 0.19666 0.21800 0.22144 Eigenvalues --- 0.22498 0.22719 0.23151 0.23653 0.24113 Eigenvalues --- 0.24202 0.24608 0.24877 0.24933 0.24961 Eigenvalues --- 0.25000 0.25024 0.25174 0.25615 0.25763 Eigenvalues --- 0.26271 0.26997 0.27911 0.28539 0.28596 Eigenvalues --- 0.30826 0.31175 0.32104 0.32811 0.34569 Eigenvalues --- 0.34675 0.34770 0.34787 0.35014 0.35222 Eigenvalues --- 0.35288 0.35620 0.35634 0.35677 0.35755 Eigenvalues --- 0.35780 0.35802 0.35831 0.36101 0.36236 Eigenvalues --- 0.36455 0.38105 0.41144 0.41451 0.41785 Eigenvalues --- 0.42564 0.42840 0.43410 0.45066 0.45500 Eigenvalues --- 0.45938 0.46455 0.46949 0.47040 0.47434 Eigenvalues --- 0.47792 0.48082 0.48198 0.48798 0.50568 Eigenvalues --- 0.51746 0.52511 0.52946 0.54198 0.59319 Eigenvalues --- 0.61300 0.65685 1.30954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.43519114D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75458 0.23732 0.38316 -0.20288 -0.09796 RFO-DIIS coefs: -0.05017 -0.00182 -0.01340 -0.00884 Iteration 1 RMS(Cart)= 0.00048130 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33552 0.00002 -0.00011 0.00013 0.00002 3.33554 R2 3.25724 -0.00002 0.00002 -0.00002 0.00000 3.25724 R3 2.58238 0.00000 -0.00002 0.00002 -0.00000 2.58238 R4 2.55759 -0.00002 0.00009 -0.00013 -0.00004 2.55756 R5 2.67598 -0.00002 0.00006 -0.00008 -0.00002 2.67595 R6 1.84119 0.00000 0.00002 -0.00001 0.00001 1.84119 R7 2.57091 -0.00003 0.00006 -0.00009 -0.00004 2.57088 R8 2.75618 0.00001 0.00007 -0.00005 0.00001 2.75619 R9 2.54608 0.00002 -0.00007 0.00009 0.00003 2.54611 R10 2.44805 0.00001 0.00001 -0.00002 -0.00000 2.44805 R11 2.61202 0.00001 -0.00004 0.00004 -0.00001 2.61202 R12 2.50281 0.00001 0.00000 0.00001 0.00001 2.50283 R13 2.50169 -0.00000 0.00005 -0.00007 -0.00002 2.50167 R14 2.56487 0.00000 -0.00003 0.00001 -0.00002 2.56485 R15 2.18518 0.00003 -0.00001 0.00002 0.00000 2.18518 R16 2.97301 -0.00001 -0.00004 0.00002 -0.00002 2.97299 R17 2.93629 0.00001 -0.00002 0.00004 0.00002 2.93631 R18 2.91744 -0.00001 -0.00007 0.00007 -0.00001 2.91744 R19 2.90836 -0.00001 -0.00001 -0.00000 -0.00001 2.90835 R20 2.85670 -0.00001 0.00002 -0.00003 -0.00001 2.85670 R21 2.06333 -0.00001 0.00004 -0.00004 -0.00000 2.06333 R22 2.06063 -0.00000 0.00000 -0.00000 0.00000 2.06063 R23 2.05581 0.00000 0.00003 -0.00003 -0.00000 2.05581 R24 2.63639 -0.00002 0.00001 -0.00001 -0.00000 2.63638 R25 2.64393 0.00001 -0.00006 0.00005 -0.00000 2.64393 R26 2.05776 0.00001 -0.00002 0.00002 0.00000 2.05777 R27 2.06263 -0.00000 0.00002 -0.00003 -0.00001 2.06262 R28 2.06369 -0.00000 0.00001 -0.00001 -0.00000 2.06368 R29 2.61714 -0.00000 0.00002 -0.00003 -0.00001 2.61713 R30 2.63179 -0.00001 0.00005 -0.00006 -0.00001 2.63178 R31 2.04358 -0.00000 0.00001 -0.00001 0.00000 2.04358 R32 2.59394 0.00000 0.00002 -0.00002 0.00000 2.59394 R33 2.78583 -0.00000 -0.00001 0.00001 0.00001 2.78584 R34 2.61764 0.00001 -0.00002 0.00004 0.00002 2.61766 R35 2.04412 0.00000 -0.00001 0.00001 0.00000 2.04412 R36 2.61580 0.00002 -0.00004 0.00005 0.00001 2.61581 R37 2.04515 0.00000 -0.00002 0.00002 0.00000 2.04516 R38 2.03918 -0.00001 0.00002 -0.00003 -0.00001 2.03917 R39 2.03733 -0.00000 -0.00000 0.00000 -0.00000 2.03732 R40 2.65447 0.00001 -0.00002 0.00003 0.00001 2.65447 R41 2.65314 0.00000 -0.00006 0.00007 0.00001 2.65315 R42 2.03932 -0.00001 0.00002 -0.00003 -0.00001 2.03931 R43 2.61883 0.00001 0.00000 -0.00000 0.00000 2.61883 R44 2.04654 -0.00001 0.00002 -0.00003 -0.00001 2.04653 R45 2.62183 -0.00000 0.00003 -0.00004 -0.00001 2.62182 R46 2.04416 -0.00000 0.00002 -0.00002 -0.00000 2.04416 R47 2.65281 0.00000 -0.00002 0.00003 0.00001 2.65281 R48 2.04632 -0.00000 0.00000 -0.00000 -0.00000 2.04632 R49 2.64989 0.00001 -0.00003 0.00003 0.00000 2.64989 R50 2.04652 -0.00001 -0.00000 0.00000 -0.00000 2.04652 R51 2.70079 -0.00001 0.00004 -0.00005 -0.00001 2.70078 A1 1.55694 -0.00001 0.00003 -0.00004 -0.00002 1.55693 A2 1.89203 -0.00000 0.00000 -0.00006 -0.00006 1.89197 A3 2.10391 0.00002 0.00009 -0.00003 0.00006 2.10397 A4 1.90454 -0.00002 -0.00005 0.00002 -0.00003 1.90451 A5 2.27474 -0.00001 -0.00004 0.00001 -0.00003 2.27471 A6 1.96774 -0.00002 0.00002 -0.00003 -0.00001 1.96773 A7 1.79642 0.00000 0.00011 -0.00013 -0.00002 1.79641 A8 1.79750 -0.00004 0.00011 -0.00017 -0.00007 1.79743 A9 1.87067 -0.00001 0.00002 -0.00007 -0.00005 1.87063 A10 1.90287 0.00002 0.00002 0.00005 0.00007 1.90293 A11 1.92644 -0.00000 -0.00001 0.00003 0.00003 1.92647 A12 1.92231 -0.00001 0.00010 -0.00012 -0.00002 1.92228 A13 1.90573 0.00001 -0.00004 -0.00000 -0.00004 1.90569 A14 1.93479 -0.00001 -0.00008 0.00010 0.00001 1.93481 A15 1.94685 0.00000 -0.00003 0.00001 -0.00002 1.94683 A16 1.98038 -0.00000 0.00006 -0.00008 -0.00003 1.98035 A17 1.85447 -0.00000 0.00006 -0.00008 -0.00002 1.85445 A18 1.92054 -0.00000 0.00002 -0.00003 -0.00002 1.92053 A19 1.89237 0.00000 -0.00005 0.00009 0.00004 1.89240 A20 1.86421 0.00001 -0.00006 0.00010 0.00005 1.86426 A21 1.96145 0.00002 0.00005 -0.00002 0.00003 1.96148 A22 1.88772 0.00000 0.00004 0.00001 0.00006 1.88777 A23 1.87278 -0.00001 -0.00006 0.00001 -0.00005 1.87273 A24 1.89312 -0.00001 0.00000 -0.00002 -0.00001 1.89311 A25 1.94411 -0.00000 -0.00006 0.00004 -0.00002 1.94409 A26 1.90326 0.00000 0.00002 -0.00002 -0.00001 1.90326 A27 2.15315 0.00000 -0.00010 0.00009 -0.00000 2.15314 A28 2.10762 -0.00000 0.00005 -0.00006 -0.00000 2.10762 A29 2.02234 0.00000 0.00004 -0.00004 0.00000 2.02235 A30 1.92884 0.00001 -0.00006 0.00007 0.00001 1.92885 A31 1.93314 -0.00000 0.00000 -0.00002 -0.00001 1.93313 A32 1.91533 -0.00001 0.00004 -0.00006 -0.00002 1.91531 A33 1.90062 -0.00000 0.00000 0.00001 0.00001 1.90063 A34 1.89598 -0.00000 0.00000 0.00001 0.00001 1.89600 A35 1.88908 0.00000 0.00001 -0.00001 0.00001 1.88908 A36 1.97684 0.00001 -0.00001 0.00002 0.00002 1.97686 A37 2.10268 -0.00001 0.00002 -0.00000 0.00002 2.10270 A38 2.20312 0.00000 -0.00002 -0.00002 -0.00003 2.20308 A39 2.08461 -0.00001 -0.00003 0.00003 -0.00000 2.08461 A40 2.03258 0.00000 0.00006 -0.00005 0.00001 2.03259 A41 2.16599 0.00000 -0.00002 0.00002 -0.00000 2.16599 A42 2.13556 0.00000 -0.00002 0.00002 -0.00000 2.13555 A43 2.06047 0.00001 0.00001 -0.00001 0.00000 2.06047 A44 2.08712 -0.00001 0.00001 -0.00001 -0.00000 2.08712 A45 1.99602 0.00001 -0.00001 0.00001 0.00000 1.99603 A46 2.07941 -0.00000 -0.00005 0.00005 -0.00001 2.07941 A47 2.20774 -0.00000 0.00006 -0.00006 0.00000 2.20775 A48 2.04394 0.00000 -0.00003 0.00004 0.00001 2.04395 A49 2.11373 -0.00000 0.00001 -0.00000 0.00001 2.11373 A50 2.12552 -0.00000 0.00001 -0.00003 -0.00002 2.12550 A51 2.06592 0.00000 -0.00002 0.00003 0.00001 2.06592 A52 2.11999 -0.00000 -0.00001 0.00001 0.00001 2.12000 A53 2.09728 -0.00000 0.00003 -0.00004 -0.00001 2.09727 A54 1.92753 0.00003 -0.00003 0.00009 0.00006 1.92759 A55 2.14727 -0.00002 0.00005 -0.00010 -0.00004 2.14723 A56 2.20837 -0.00001 -0.00002 0.00001 -0.00001 2.20836 A57 1.92718 0.00001 -0.00003 0.00004 0.00001 1.92719 A58 2.10318 -0.00001 0.00002 -0.00004 -0.00002 2.10316 A59 2.25282 0.00000 0.00001 -0.00000 0.00001 2.25283 A60 2.06670 0.00001 -0.00004 0.00005 0.00001 2.06670 A61 2.08387 0.00000 -0.00001 0.00002 0.00001 2.08388 A62 2.13262 -0.00001 0.00005 -0.00007 -0.00002 2.13260 A63 2.12380 0.00001 0.00006 -0.00005 0.00001 2.12380 A64 2.09113 -0.00001 -0.00004 0.00003 -0.00001 2.09112 A65 2.06825 -0.00000 -0.00002 0.00003 0.00000 2.06826 A66 1.99877 0.00002 -0.00014 0.00019 0.00005 1.99882 A67 2.12625 -0.00001 0.00009 -0.00012 -0.00003 2.12622 A68 2.15816 -0.00001 0.00005 -0.00007 -0.00002 2.15814 A69 2.11223 -0.00000 0.00001 -0.00001 -0.00000 2.11223 A70 2.10024 0.00000 -0.00001 0.00002 0.00001 2.10024 A71 2.07069 -0.00000 0.00001 -0.00001 -0.00001 2.07068 A72 2.11041 0.00001 0.00000 -0.00000 -0.00000 2.11041 A73 2.07607 -0.00000 -0.00002 0.00001 -0.00001 2.07606 A74 2.09670 -0.00001 0.00002 -0.00001 0.00001 2.09672 A75 2.09380 -0.00001 0.00004 -0.00005 -0.00001 2.09379 A76 2.09882 0.00000 0.00001 0.00000 0.00001 2.09883 A77 2.09056 0.00000 -0.00005 0.00005 0.00000 2.09056 A78 2.09523 -0.00001 0.00004 -0.00005 -0.00000 2.09523 A79 2.09782 0.00000 -0.00001 0.00001 0.00000 2.09783 A80 2.09013 0.00000 -0.00004 0.00004 0.00000 2.09013 A81 2.08643 0.00001 -0.00007 0.00008 0.00001 2.08644 A82 2.09689 0.00000 0.00004 -0.00004 -0.00000 2.09689 A83 2.09987 -0.00001 0.00003 -0.00004 -0.00001 2.09986 A84 3.14092 -0.00005 -0.00026 -0.00039 -0.00065 3.14027 A85 3.14110 -0.00000 -0.00004 0.00029 0.00025 3.14135 D1 0.00883 0.00000 0.00001 -0.00000 0.00001 0.00884 D2 3.11698 -0.00000 -0.00002 0.00004 0.00001 3.11699 D3 -0.00640 0.00000 0.00005 -0.00004 0.00001 -0.00639 D4 3.13206 0.00000 0.00004 -0.00000 0.00004 3.13209 D5 -2.75396 0.00000 -0.00066 0.00017 -0.00049 -2.75445 D6 -0.67354 -0.00000 -0.00052 0.00001 -0.00051 -0.67405 D7 1.45563 -0.00000 -0.00062 0.00019 -0.00043 1.45520 D8 3.13794 0.00001 0.00023 0.00020 0.00042 3.13837 D9 -0.00204 0.00001 0.00009 0.00007 0.00016 -0.00188 D10 -1.01549 -0.00000 0.00036 -0.00011 0.00025 -1.01524 D11 1.07384 0.00000 0.00042 -0.00014 0.00029 1.07412 D12 3.12480 -0.00000 0.00044 -0.00015 0.00029 3.12509 D13 2.12410 -0.00000 0.00053 0.00005 0.00058 2.12468 D14 -2.06976 0.00000 0.00060 0.00002 0.00062 -2.06914 D15 -0.01879 -0.00000 0.00061 0.00000 0.00061 -0.01818 D16 -0.00169 -0.00001 -0.00008 0.00001 -0.00007 -0.00176 D17 -3.13805 -0.00000 -0.00007 -0.00002 -0.00009 -3.13814 D18 -3.14146 -0.00001 -0.00024 -0.00013 -0.00037 3.14135 D19 0.00537 -0.00000 -0.00022 -0.00017 -0.00039 0.00498 D20 -0.00868 -0.00000 -0.00006 0.00005 -0.00002 -0.00870 D21 -3.11453 -0.00000 -0.00003 0.00000 -0.00003 -3.11456 D22 0.00365 0.00000 0.00010 -0.00008 0.00002 0.00368 D23 -3.13450 0.00000 -0.00002 0.00004 0.00002 -3.13448 D24 0.00519 -0.00001 -0.00007 -0.00013 -0.00020 0.00499 D25 -3.14059 -0.00000 -0.00002 0.00001 -0.00001 -3.14060 D26 0.00453 0.00000 0.00004 -0.00008 -0.00004 0.00449 D27 3.14066 -0.00000 0.00002 -0.00005 -0.00003 3.14063 D28 -0.00620 0.00000 0.00002 0.00013 0.00016 -0.00604 D29 3.13967 -0.00000 -0.00002 -0.00001 -0.00004 3.13963 D30 -0.89632 0.00001 0.00004 0.00001 0.00005 -0.89626 D31 1.28468 0.00000 0.00009 -0.00009 -0.00000 1.28468 D32 -2.95534 0.00001 0.00008 -0.00006 0.00003 -2.95531 D33 -2.96418 -0.00001 -0.00005 0.00006 0.00001 -2.96417 D34 -0.78318 -0.00001 -0.00000 -0.00004 -0.00004 -0.78322 D35 1.25999 -0.00001 -0.00000 -0.00001 -0.00001 1.25997 D36 1.19061 0.00000 0.00002 0.00001 0.00004 1.19065 D37 -2.91157 -0.00000 0.00007 -0.00009 -0.00002 -2.91159 D38 -0.86841 0.00000 0.00007 -0.00006 0.00001 -0.86840 D39 1.14966 0.00001 0.00015 0.00008 0.00023 1.14989 D40 -0.93652 0.00000 0.00006 0.00009 0.00015 -0.93637 D41 -3.03133 0.00001 0.00007 0.00010 0.00017 -3.03115 D42 -3.08554 0.00000 0.00024 -0.00004 0.00020 -3.08533 D43 1.11147 -0.00001 0.00016 -0.00004 0.00012 1.11159 D44 -0.98334 0.00000 0.00017 -0.00002 0.00014 -0.98319 D45 -0.97445 0.00000 0.00020 -0.00006 0.00014 -0.97431 D46 -3.06063 -0.00001 0.00011 -0.00005 0.00006 -3.06057 D47 1.12775 0.00000 0.00012 -0.00004 0.00009 1.12783 D48 -3.09186 -0.00001 0.00031 -0.00011 0.00020 -3.09166 D49 0.06291 -0.00001 0.00029 -0.00001 0.00027 0.06318 D50 1.13921 0.00000 0.00031 -0.00004 0.00027 1.13948 D51 -1.98920 0.00001 0.00029 0.00005 0.00034 -1.98886 D52 -0.98163 0.00001 0.00027 0.00005 0.00032 -0.98132 D53 2.17314 0.00001 0.00025 0.00014 0.00039 2.17353 D54 1.12763 -0.00000 0.00012 -0.00017 -0.00005 1.12757 D55 -0.98028 -0.00000 0.00016 -0.00022 -0.00006 -0.98034 D56 -3.06499 -0.00000 0.00011 -0.00016 -0.00005 -3.06504 D57 -1.08635 0.00000 0.00005 -0.00005 0.00000 -1.08635 D58 3.08892 0.00000 0.00009 -0.00009 -0.00000 3.08892 D59 1.00422 0.00000 0.00005 -0.00003 0.00001 1.00423 D60 -3.11944 -0.00000 0.00014 -0.00021 -0.00007 -3.11951 D61 1.05583 -0.00000 0.00018 -0.00025 -0.00007 1.05576 D62 -1.02887 -0.00000 0.00013 -0.00019 -0.00006 -1.02893 D63 1.92289 0.00000 -0.00015 0.00002 -0.00013 1.92276 D64 -1.25680 0.00000 -0.00018 0.00007 -0.00012 -1.25692 D65 -2.16523 -0.00000 -0.00013 -0.00006 -0.00018 -2.16541 D66 0.93827 -0.00000 -0.00016 -0.00001 -0.00017 0.93810 D67 -0.11458 0.00000 -0.00021 0.00009 -0.00012 -0.11470 D68 2.98892 0.00000 -0.00025 0.00014 -0.00011 2.98881 D69 0.01036 0.00000 -0.00001 0.00003 0.00002 0.01038 D70 -3.13271 0.00000 -0.00005 0.00009 0.00004 -3.13267 D71 3.13937 0.00000 0.00002 -0.00006 -0.00005 3.13932 D72 -0.00371 0.00000 -0.00003 0.00000 -0.00003 -0.00373 D73 3.13266 -0.00000 0.00001 -0.00003 -0.00003 3.13263 D74 0.00065 0.00000 0.00004 -0.00008 -0.00003 0.00062 D75 0.00330 0.00000 -0.00001 0.00005 0.00004 0.00334 D76 -3.12871 0.00000 0.00002 0.00001 0.00003 -3.12867 D77 -3.14119 -0.00000 -0.00000 0.00002 0.00002 -3.14118 D78 0.00118 -0.00000 -0.00002 0.00004 0.00002 0.00120 D79 0.00184 -0.00000 0.00004 -0.00005 -0.00000 0.00184 D80 -3.13897 0.00000 0.00003 -0.00003 -0.00000 -3.13897 D81 -0.00113 -0.00000 0.00003 -0.00006 -0.00003 -0.00116 D82 -3.14095 0.00000 -0.00001 -0.00000 -0.00001 -3.14096 D83 3.13073 -0.00000 -0.00000 -0.00002 -0.00002 3.13071 D84 -0.00909 -0.00000 -0.00004 0.00004 0.00000 -0.00909 D85 0.00314 -0.00000 -0.00010 0.00008 -0.00002 0.00312 D86 -3.13497 -0.00000 -0.00008 0.00003 -0.00005 -3.13502 D87 3.14099 -0.00000 0.00004 -0.00005 -0.00001 3.14098 D88 0.00288 -0.00000 0.00006 -0.00010 -0.00004 0.00284 D89 -3.02499 -0.00000 -0.00011 -0.00031 -0.00042 -3.02541 D90 0.11774 -0.00000 -0.00010 -0.00035 -0.00045 0.11729 D91 0.12050 -0.00000 -0.00025 -0.00018 -0.00043 0.12007 D92 -3.01996 -0.00000 -0.00024 -0.00022 -0.00046 -3.02042 D93 -3.14154 -0.00000 0.00005 -0.00007 -0.00002 -3.14157 D94 0.00061 0.00000 -0.00002 0.00004 0.00002 0.00063 D95 -0.00074 -0.00000 0.00006 -0.00009 -0.00002 -0.00076 D96 3.14142 -0.00000 0.00000 0.00002 0.00002 3.14143 D97 3.14123 0.00000 -0.00008 0.00012 0.00004 3.14126 D98 -0.00094 0.00000 -0.00002 0.00001 -0.00001 -0.00094 D99 -0.00212 0.00000 -0.00004 0.00006 0.00002 -0.00210 D100 3.13891 -0.00000 0.00002 -0.00005 -0.00003 3.13888 D101 -3.13555 -0.00000 -0.00001 -0.00003 -0.00004 -3.13559 D102 0.01442 -0.00000 -0.00001 -0.00006 -0.00007 0.01435 D103 0.00492 0.00000 -0.00002 0.00001 -0.00001 0.00491 D104 -3.12830 -0.00000 -0.00001 -0.00002 -0.00004 -3.12833 D105 3.13636 0.00000 0.00001 0.00002 0.00004 3.13640 D106 -0.00432 0.00000 0.00000 0.00004 0.00005 -0.00427 D107 -0.00413 -0.00000 0.00002 -0.00001 0.00001 -0.00412 D108 3.13837 0.00000 0.00001 0.00001 0.00002 3.13839 D109 -0.00249 -0.00000 0.00000 0.00001 0.00001 -0.00248 D110 -3.13980 -0.00000 0.00001 -0.00001 -0.00001 -3.13981 D111 3.13087 0.00000 -0.00000 0.00004 0.00004 3.13091 D112 -0.00644 0.00000 -0.00000 0.00002 0.00002 -0.00642 D113 0.00092 0.00000 -0.00000 0.00000 -0.00000 0.00092 D114 -3.13986 0.00000 -0.00001 0.00002 0.00000 -3.13986 D115 3.14159 -0.00000 0.00001 -0.00002 -0.00001 3.14158 D116 0.00081 -0.00000 -0.00000 -0.00000 -0.00001 0.00080 D117 -0.00082 -0.00000 0.00001 -0.00002 -0.00001 -0.00083 D118 -3.14140 0.00000 0.00001 -0.00002 -0.00001 -3.14141 D119 3.13651 -0.00000 0.00001 -0.00000 0.00001 3.13652 D120 -0.00407 0.00000 0.00001 -0.00000 0.00001 -0.00406 D121 0.00160 -0.00000 -0.00001 0.00002 0.00000 0.00160 D122 -3.14101 -0.00000 -0.00001 0.00002 0.00001 -3.14100 D123 -3.14080 0.00000 -0.00000 0.00000 -0.00000 -3.14080 D124 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002329 0.001800 NO RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-5.784039D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735682 -1.721498 2.556329 2 9 0 -3.572636 -1.094841 1.769785 3 9 0 -7.066576 -1.197175 -1.359620 4 8 0 -0.922235 0.278364 -1.325563 5 7 0 -2.120006 2.079273 0.691255 6 7 0 1.556189 -1.020749 0.224841 7 7 0 -1.811950 2.802146 -0.419322 8 7 0 -3.436728 3.833014 0.757956 9 7 0 8.693777 0.949352 -1.605075 10 6 0 -1.583602 -0.208680 -0.172051 11 6 0 -0.889822 -1.564035 0.223889 12 6 0 -1.428747 0.826928 0.975957 13 6 0 -3.073851 -0.471791 -0.477625 14 6 0 -0.801584 -2.525121 -0.974923 15 6 0 0.476956 -1.382099 0.843608 16 6 0 -3.989867 -0.901343 0.482968 17 6 0 -3.580198 -0.300608 -1.770608 18 6 0 2.659176 -0.975024 1.056624 19 6 0 -5.327066 -1.151645 0.223614 20 6 0 -4.915774 -0.538431 -2.085624 21 6 0 -3.091835 2.713943 1.375413 22 6 0 2.400693 -1.321538 2.359429 23 6 0 -5.764444 -0.960292 -1.076723 24 6 0 3.962618 -0.570940 0.498925 25 6 0 -2.630669 3.839718 -0.334006 26 6 0 5.142564 -0.637473 1.258164 27 6 0 4.041880 -0.104444 -0.822922 28 6 0 6.359600 -0.247375 0.722298 29 6 0 5.255579 0.287600 -1.368942 30 6 0 6.426050 0.220280 -0.599655 31 6 0 7.679201 0.623356 -1.156184 32 1 0 -1.524086 -2.020666 0.986363 33 1 0 -0.368044 1.045497 1.103219 34 1 0 -1.827094 0.443263 1.912769 35 1 0 -0.156792 -2.111619 -1.748883 36 1 0 -1.790876 -2.706778 -1.398786 37 1 0 -0.387730 -3.482269 -0.650615 38 1 0 -1.072578 1.239260 -1.383622 39 1 0 -2.897701 0.019816 -2.545840 40 1 0 -5.996102 -1.481381 1.007033 41 1 0 -5.292019 -0.401879 -3.091139 42 1 0 -3.504482 2.336027 2.298081 43 1 0 3.076111 -1.361773 3.198776 44 1 0 -2.639939 4.620062 -1.079365 45 1 0 5.117568 -1.004295 2.276817 46 1 0 3.138115 -0.053068 -1.415112 47 1 0 7.261853 -0.305397 1.318259 48 1 0 5.303023 0.647143 -2.389388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424133 0.000000 3 F 8.745559 4.691617 0.000000 4 O 4.670891 4.300174 6.319122 0.000000 5 N 5.106791 3.653542 6.277720 2.957277 0.000000 6 N 2.569069 5.356975 8.768907 3.199068 4.831365 7 N 5.984002 4.804031 6.670070 2.825304 1.360450 8 N 7.176054 5.032497 6.554596 4.826931 2.194040 9 N 9.369205 12.885390 15.907752 9.643445 11.112504 10 C 3.887384 2.917579 5.696530 1.416054 2.503549 11 C 2.847339 3.131682 6.387048 2.407548 3.873691 12 C 3.698216 2.986573 6.429388 2.419602 1.458514 13 C 5.027841 2.384918 4.152825 2.431292 2.963787 14 C 3.934303 4.154257 6.415728 2.827903 5.070980 15 C 1.765091 4.164074 7.860871 3.069231 4.329956 16 C 5.225159 1.366537 3.598443 3.751381 3.524747 17 C 6.274403 3.628395 3.623200 2.756454 3.722468 18 C 2.550719 6.273630 10.023864 4.480212 5.683555 19 C 6.520982 2.339209 2.352573 4.883381 4.576326 20 C 7.408531 4.120411 2.363678 4.146468 4.730724 21 C 5.976419 3.859215 6.210944 4.234913 1.347342 22 C 1.723659 6.006641 10.172315 5.213512 5.897884 23 C 7.485329 3.595099 1.353400 5.004316 5.064251 24 C 3.996225 7.659609 11.202209 5.283168 6.637690 25 C 7.114315 5.446385 6.789658 4.072490 2.100262 26 C 4.720270 8.742176 12.499167 6.655538 7.774768 27 C 4.996513 8.104559 11.174968 5.004162 6.710454 28 C 6.096324 10.023210 13.619792 7.582563 8.793064 29 C 6.314562 9.471015 12.411291 6.177973 7.864716 30 C 6.790510 10.359417 13.588145 7.384281 8.840666 31 C 8.215446 11.752333 14.859127 8.610018 10.077558 32 H 2.767824 2.380642 6.074617 3.315534 4.153518 33 H 3.314514 3.910852 7.481009 2.606646 2.075518 34 H 3.415871 2.330907 6.391538 3.366417 2.062625 35 H 4.414018 5.008278 6.980892 2.545018 5.231831 36 H 4.795541 3.976538 5.487572 3.109819 5.232866 37 H 3.827122 4.658516 7.094457 3.857928 5.977637 38 H 5.249677 4.652128 6.470303 0.974318 2.471405 39 H 6.501213 4.508061 4.501967 2.336319 3.914710 40 H 6.911938 2.569901 2.612994 5.855069 5.272769 41 H 8.364716 5.202409 2.603787 4.761827 5.524879 42 H 5.874452 3.471973 6.208931 4.902323 2.136489 43 H 2.453517 6.805813 11.121158 6.256713 6.717744 44 H 8.051613 6.453503 7.315320 4.675625 3.140229 45 H 4.448981 8.705454 12.716692 7.148537 8.025265 46 H 4.932311 7.500869 10.268778 4.074839 6.052396 47 H 6.791839 10.872592 14.603774 8.620318 9.700467 48 H 7.136609 9.955428 12.548662 6.326259 8.163499 6 7 8 9 10 6 N 0.000000 7 N 5.135546 0.000000 8 N 6.983727 2.255788 0.000000 9 N 7.627257 10.733552 12.690491 0.000000 10 C 3.267302 3.029580 4.542497 10.441221 0.000000 11 C 2.505619 4.508611 5.991669 10.075097 1.573241 12 C 3.589976 2.448497 3.621611 10.447115 1.553829 13 C 4.715091 3.509196 4.493294 11.906630 1.543841 14 C 3.043298 5.450624 7.097376 10.130693 2.573336 15 C 1.295450 4.933759 6.520863 8.885261 2.579607 16 C 5.553343 4.390134 4.774486 12.986909 2.588232 17 C 5.557238 3.818345 4.847788 12.338568 2.559343 18 C 1.382221 6.036256 7.769586 6.870537 4.483088 19 C 6.884500 5.329341 5.357772 14.294836 3.880626 20 C 6.888917 4.854868 5.420614 13.699062 3.856666 21 C 6.072551 2.206120 1.323829 12.284044 3.634713 22 C 2.315195 6.517099 7.950447 7.776705 4.849892 23 C 7.435684 5.496392 5.635609 14.593356 4.343132 24 C 2.463402 6.750297 8.614652 5.396477 5.598391 25 C 6.439428 1.324438 1.357260 11.756399 4.184747 26 C 3.751899 7.937896 9.687090 4.829831 6.889897 27 C 2.848874 6.548166 8.598391 4.833466 5.663969 28 C 4.890637 8.796425 10.612205 3.506736 7.993486 29 C 4.235258 7.561394 9.625479 3.509257 6.960835 30 C 5.092690 8.634998 10.591003 2.585537 8.032520 31 C 6.488573 9.765860 11.727306 1.156348 9.352021 32 H 3.326837 5.031732 6.162462 10.951771 2.151455 33 H 2.956957 2.736569 4.160081 9.458367 2.162603 34 H 4.054508 3.317108 3.926185 11.104957 2.197907 35 H 2.831940 5.352790 7.237464 9.366045 2.853657 36 H 4.084324 5.595359 7.080201 11.105755 2.790759 37 H 3.256428 6.447927 8.049461 10.150076 3.517885 38 H 3.821676 1.979686 4.111341 9.773166 1.955909 39 H 5.347577 3.666373 5.074061 11.666680 2.722855 40 H 7.606648 6.155503 5.903831 15.117014 4.741325 41 H 7.633916 5.432795 6.015975 14.129285 4.723427 42 H 6.416904 3.235153 2.148848 12.882352 4.033220 43 H 3.357193 7.370345 8.681041 7.744447 5.865579 44 H 7.150329 2.103817 2.151758 11.924915 5.025517 45 H 4.110267 8.353225 9.943967 5.628063 7.178832 46 H 2.475549 5.800602 7.940555 5.648567 4.885082 47 H 5.853367 9.747303 11.484774 3.488650 8.970644 48 H 4.863623 7.690775 9.820325 3.493378 7.285232 11 12 13 14 15 11 C 0.000000 12 C 2.563738 0.000000 13 C 2.540689 2.550674 0.000000 14 C 1.539033 3.928804 3.102687 0.000000 15 C 1.511699 2.920448 3.896478 2.499644 0.000000 16 C 3.180654 3.128784 1.395113 3.863580 4.507071 17 C 3.579440 3.666565 1.399105 3.647228 4.946135 18 C 3.692664 4.468182 5.956069 4.301958 2.230060 19 C 4.456367 4.435951 2.455793 4.878824 5.841590 20 C 4.753315 4.837028 2.445972 4.701824 6.194651 21 C 4.947320 2.546813 3.685510 6.182001 5.458630 22 C 3.930245 4.603750 6.224273 4.777143 2.449928 23 C 5.081146 5.119172 2.799437 5.204713 6.543750 24 C 4.960650 5.590028 7.104602 5.356180 3.595362 25 C 5.704590 3.498218 4.336605 6.653383 6.189627 26 C 6.190147 6.738415 8.399398 6.624408 4.742808 27 C 5.248609 5.833625 7.133568 5.416819 4.137440 28 C 7.384858 7.866182 9.512107 7.703976 5.992314 29 C 6.612988 7.104199 8.411332 6.689982 5.524356 30 C 7.575222 8.034203 9.525858 7.740591 6.327903 31 C 8.950834 9.356398 10.829954 9.048175 7.739079 32 H 1.091865 2.849208 2.635156 2.150146 2.105306 33 H 2.802701 1.090440 3.481755 4.154028 2.583533 34 H 2.785686 1.087885 2.847054 4.266350 3.127890 35 H 2.174628 4.204483 3.579715 1.088924 2.766739 36 H 2.179641 4.272894 2.736737 1.091494 3.453429 37 H 2.167135 4.722142 4.038334 1.092054 2.718658 38 H 3.236658 2.421671 2.784532 3.796187 3.772682 39 H 3.769822 3.900296 2.133124 3.652149 4.984178 40 H 5.166647 5.117615 3.429728 5.656904 6.475881 41 H 5.631994 5.742482 3.428646 5.399123 7.051534 42 H 5.133148 2.886878 3.971628 6.453602 5.638421 43 H 4.961802 5.479514 7.220112 5.814607 3.507539 44 H 6.557777 4.480983 5.145614 7.378625 7.031273 45 H 6.373112 6.920972 8.658513 6.922650 4.871561 46 H 4.603653 5.229516 6.296247 4.671835 3.734958 47 H 8.320554 8.770739 10.491886 8.672075 6.886176 48 H 7.076005 7.528254 8.664806 7.023546 6.153130 16 17 18 19 20 16 C 0.000000 17 C 2.367977 0.000000 18 C 6.674150 6.883158 0.000000 19 C 1.384925 2.784373 8.031510 0.000000 20 C 2.754391 1.392680 8.212441 2.424412 0.000000 21 C 3.830564 4.384458 6.839900 4.611472 5.087580 22 C 6.673599 7.339657 1.372657 8.019279 8.596653 23 C 2.363311 2.384867 8.689578 1.385205 1.384228 24 C 7.959361 7.881493 1.474203 9.311887 9.246988 25 C 4.999252 4.484164 7.286841 5.700456 5.240044 26 C 9.169070 9.239779 2.514314 10.533177 10.600042 27 C 8.176145 7.683272 2.490476 9.485200 9.056618 28 C 10.372869 10.247781 3.786078 11.732202 11.623390 29 C 9.503758 8.864439 3.770795 10.798149 10.229974 30 C 10.531924 10.087986 4.285015 11.861521 11.463887 31 C 11.881862 11.313942 5.714192 13.199146 12.682547 32 H 2.754336 3.845398 4.312538 3.974876 4.810163 33 H 4.158425 4.515397 3.639881 5.494819 5.775759 34 H 2.920597 4.146564 4.782377 4.200808 5.146923 35 H 4.597650 3.872976 4.134295 5.616407 5.023567 36 H 3.411180 3.021519 5.369449 4.189900 3.865030 37 H 4.574011 4.644266 4.299370 5.531105 5.588257 38 H 4.071476 2.968015 4.978336 5.138123 4.292220 39 H 3.348886 1.081415 6.696740 3.865749 2.143842 40 H 2.153153 3.866019 8.670218 1.081702 3.408927 41 H 3.836574 2.164344 8.986319 3.398671 1.082251 42 H 3.743101 4.848898 7.105979 4.448492 5.428731 43 H 7.583907 8.374204 2.216354 8.916789 9.616287 44 H 5.894837 5.057163 7.996753 6.498539 5.727306 45 H 9.282988 9.619145 2.744708 10.645550 10.950610 46 H 7.424985 6.732265 2.681206 8.692042 8.096314 47 H 11.298410 11.273473 4.658486 12.664726 12.646554 48 H 9.849164 8.955040 4.636416 11.093341 10.291825 21 22 23 24 25 21 C 0.000000 22 C 6.886310 0.000000 23 C 5.162928 8.866065 0.000000 24 C 7.830964 2.542535 9.861541 0.000000 25 C 2.098132 7.694658 5.780335 7.976159 0.000000 26 C 8.891067 3.032917 11.158796 1.404687 9.110620 27 C 7.979090 3.781821 9.846872 1.403986 7.766490 28 C 9.926006 4.416670 12.277507 2.429015 9.932021 29 C 9.115808 4.963914 11.094302 2.428531 8.711001 30 C 10.035407 5.228468 12.256814 2.810944 9.756796 31 C 11.260318 6.633610 13.536833 4.240132 10.831176 32 H 5.002572 4.216395 4.833359 5.695895 6.108355 33 H 3.205751 3.853158 6.156011 4.661832 3.872048 34 H 2.654112 4.603065 5.139043 6.045521 4.150860 35 H 6.454592 4.903385 5.763950 4.939217 6.598511 36 H 6.226789 5.797614 4.352376 6.423847 6.685479 37 H 7.057622 4.637287 5.954073 5.359366 7.664366 38 H 3.723489 5.712419 5.190937 5.672212 3.208072 39 H 4.761538 7.343968 3.367066 7.528848 4.422123 40 H 5.115781 8.506509 2.160379 10.013150 6.437283 41 H 5.873606 9.472712 2.143101 9.928012 5.716267 42 H 1.079080 6.946412 5.230913 8.212490 3.154761 43 H 7.614438 1.078105 9.828351 2.949662 8.491371 44 H 3.140611 8.516801 6.395537 8.545833 1.079159 45 H 9.057159 2.736581 11.387114 2.163934 9.503475 46 H 7.365844 4.049687 8.955062 2.147447 7.042829 47 H 10.785108 5.074195 13.260817 3.409806 10.852371 48 H 9.429689 5.903430 11.260362 3.409217 8.795487 26 27 28 29 30 26 C 0.000000 27 C 2.413823 0.000000 28 C 1.385824 2.789258 0.000000 29 C 2.787511 1.387408 2.424530 0.000000 30 C 2.415485 2.416518 1.403808 1.402262 0.000000 31 C 3.722001 3.724360 2.455242 2.456001 1.429189 32 H 6.814053 6.158360 8.084974 7.539191 8.410824 33 H 5.763957 4.947708 6.861328 6.189598 7.052693 34 H 7.083264 6.498372 8.301576 7.807567 8.629970 35 H 6.268860 4.744997 7.214257 5.932483 7.077590 36 H 7.708048 6.412863 8.773707 7.656351 8.759233 37 H 6.505417 5.573225 7.607621 6.824576 7.754939 38 H 7.009218 5.317669 7.866527 6.399331 7.608044 39 H 8.918987 7.151340 9.820883 8.242133 9.526812 40 H 11.173411 10.295911 12.420436 11.635070 12.640686 41 H 11.307186 9.610148 12.260767 10.709489 11.996154 42 H 9.202963 8.523153 10.317808 9.715028 10.558822 43 H 2.925887 4.322920 4.261001 5.323021 5.305946 44 H 9.678486 8.187395 10.388919 9.010732 10.088626 45 H 1.082976 3.402237 2.128874 3.870349 3.389071 46 H 3.392012 1.081721 3.870948 2.145189 3.398559 47 H 2.145990 3.872113 1.082865 3.405559 2.157150 48 H 3.870481 2.146901 3.405747 1.082974 2.155585 31 32 33 34 35 31 C 0.000000 32 H 9.812331 0.000000 33 H 8.369066 3.278939 0.000000 34 H 9.991023 2.649715 1.773945 0.000000 35 H 8.320706 3.059303 4.259870 4.767077 0.000000 36 H 10.041464 2.496170 4.729065 4.570610 1.773983 37 H 9.065712 2.471292 4.855614 4.904336 1.771499 38 H 8.776371 4.055589 2.591966 3.474061 3.492916 39 H 10.684860 4.304281 4.557062 4.604857 3.562405 40 H 14.004404 4.504462 6.170040 4.680304 6.487666 41 H 13.154759 5.783062 6.628202 6.144841 5.576326 42 H 11.829621 4.962192 3.595887 2.558251 6.882332 43 H 6.640395 5.146914 4.695584 5.380834 5.957621 44 H 11.066355 7.043553 4.764735 5.201849 7.206234 45 H 4.582216 6.841772 5.972514 7.103258 6.726908 46 H 4.598483 5.601307 4.454435 5.997869 3.899417 47 H 2.675748 8.957959 7.751548 9.139086 8.228371 48 H 2.677234 8.069840 6.672181 8.329987 6.150658 36 37 38 39 40 36 H 0.000000 37 H 1.769171 0.000000 38 H 4.010910 4.826920 0.000000 39 H 3.158339 4.707061 2.483721 0.000000 40 H 4.997348 6.181034 6.112136 4.947382 0.000000 41 H 4.520466 6.284664 4.838660 2.491573 4.296053 42 H 6.483298 7.229213 4.546646 5.403387 4.737887 43 H 6.828922 5.595758 6.706367 8.402132 9.333975 44 H 7.382786 8.420454 3.738853 4.835210 7.269422 45 H 8.008440 6.709584 7.533276 9.410173 11.196143 46 H 5.597982 4.977496 4.404661 6.141248 9.557237 47 H 9.751968 8.513819 8.896565 10.874445 13.313646 48 H 7.909076 7.242931 6.481547 8.226170 11.989016 41 42 43 44 45 41 H 0.000000 42 H 6.303579 0.000000 43 H 10.512374 7.601919 0.000000 44 H 6.025002 4.167900 9.314401 0.000000 45 H 11.727632 9.246510 2.268336 10.152649 0.000000 46 H 8.602203 7.976194 4.796302 7.438870 4.295742 47 H 13.306081 11.128843 4.708792 11.316106 2.450562 48 H 10.669949 10.119132 6.342118 8.977243 4.953293 46 47 48 46 H 0.000000 47 H 4.953807 0.000000 48 H 2.475143 4.300116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2705340 0.0618682 0.0588105 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3014484979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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 off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.94D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-11098.chk" B after Tr= -0.000016 0.000027 0.000022 Rot= 1.000000 -0.000008 0.000001 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1636 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2438 767. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81326332 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013334 -0.000003361 0.000020499 2 9 0.000000765 0.000000438 0.000001581 3 9 0.000008786 0.000000993 0.000000305 4 8 -0.000010776 -0.000001524 0.000002223 5 7 0.000004587 -0.000007128 -0.000018438 6 7 -0.000001587 0.000003154 -0.000015457 7 7 -0.000004049 0.000003096 0.000021722 8 7 -0.000010275 0.000018749 0.000013541 9 7 0.000016264 0.000017281 -0.000009808 10 6 0.000003916 0.000008175 -0.000016486 11 6 0.000000910 -0.000011035 0.000012138 12 6 -0.000004004 -0.000006657 0.000007909 13 6 0.000004167 -0.000001323 0.000034136 14 6 -0.000001408 0.000008367 0.000009348 15 6 -0.000003593 0.000007122 -0.000022593 16 6 0.000005828 0.000004652 -0.000017240 17 6 -0.000005215 -0.000001191 -0.000006831 18 6 0.000009844 0.000001324 0.000006535 19 6 0.000003969 0.000000734 -0.000004325 20 6 0.000020182 0.000006676 -0.000005003 21 6 -0.000001727 0.000001329 0.000002417 22 6 -0.000008140 -0.000002501 -0.000007214 23 6 -0.000024818 -0.000008961 0.000010320 24 6 -0.000013842 0.000002113 0.000000013 25 6 0.000002149 -0.000010591 -0.000020243 26 6 -0.000006401 -0.000004465 0.000009931 27 6 0.000002858 -0.000009338 0.000010438 28 6 0.000023802 0.000006882 -0.000002127 29 6 -0.000004056 0.000008044 -0.000017122 30 6 -0.000001396 0.000006951 0.000005812 31 6 -0.000019004 -0.000027073 0.000012558 32 1 -0.000002203 0.000002760 -0.000006308 33 1 -0.000002489 -0.000000516 0.000001800 34 1 0.000002950 -0.000000909 0.000000605 35 1 0.000001242 -0.000002740 -0.000005611 36 1 0.000001452 0.000000232 0.000001208 37 1 0.000002441 0.000000583 0.000000626 38 1 0.000002734 -0.000005875 0.000001853 39 1 -0.000005856 -0.000001555 -0.000004076 40 1 0.000000225 -0.000000606 0.000001661 41 1 0.000000778 0.000000001 -0.000001139 42 1 0.000005046 -0.000005296 -0.000004034 43 1 -0.000005814 -0.000002604 0.000000813 44 1 0.000000197 -0.000000856 0.000001461 45 1 0.000003036 0.000004899 -0.000007893 46 1 0.000000244 0.000002245 -0.000002222 47 1 -0.000004378 0.000000540 -0.000001835 48 1 -0.000000673 -0.000001233 0.000004551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034136 RMS 0.000009077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022689 RMS 0.000004717 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.61D-08 DEPred=-5.78D-08 R= 7.96D-01 Trust test= 7.96D-01 RLast= 2.20D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00197 0.00252 0.00396 0.00647 0.00733 Eigenvalues --- 0.00890 0.01064 0.01181 0.01473 0.01482 Eigenvalues --- 0.01612 0.01696 0.01755 0.01926 0.02011 Eigenvalues --- 0.02042 0.02067 0.02116 0.02119 0.02133 Eigenvalues --- 0.02141 0.02155 0.02157 0.02165 0.02187 Eigenvalues --- 0.02194 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02291 0.02345 0.02456 0.02466 0.02579 Eigenvalues --- 0.02835 0.03684 0.04105 0.04768 0.04913 Eigenvalues --- 0.05267 0.05512 0.05639 0.05748 0.05908 Eigenvalues --- 0.06717 0.08028 0.08184 0.09432 0.12888 Eigenvalues --- 0.14883 0.15960 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16008 Eigenvalues --- 0.16018 0.16069 0.16102 0.16175 0.17074 Eigenvalues --- 0.17874 0.19081 0.19593 0.21826 0.22134 Eigenvalues --- 0.22506 0.22804 0.23138 0.23679 0.24118 Eigenvalues --- 0.24232 0.24643 0.24851 0.24963 0.24996 Eigenvalues --- 0.25006 0.25176 0.25435 0.25654 0.26054 Eigenvalues --- 0.26228 0.26899 0.27857 0.28534 0.29096 Eigenvalues --- 0.30538 0.31231 0.32332 0.32892 0.34572 Eigenvalues --- 0.34672 0.34741 0.34789 0.34994 0.35222 Eigenvalues --- 0.35304 0.35622 0.35633 0.35693 0.35719 Eigenvalues --- 0.35789 0.35792 0.35837 0.36099 0.36246 Eigenvalues --- 0.36297 0.38677 0.41114 0.41429 0.41626 Eigenvalues --- 0.42276 0.42720 0.43538 0.45138 0.45571 Eigenvalues --- 0.45723 0.46449 0.46986 0.47204 0.47421 Eigenvalues --- 0.47663 0.48082 0.48599 0.48761 0.50595 Eigenvalues --- 0.51485 0.51806 0.53111 0.54336 0.59439 Eigenvalues --- 0.62077 0.65544 1.30702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.94472808D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06690 0.07301 -0.07406 -0.01416 0.00565 RFO-DIIS coefs: -0.01587 -0.01915 -0.00923 -0.00736 -0.00572 Iteration 1 RMS(Cart)= 0.00041040 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33554 0.00002 -0.00006 0.00010 0.00004 3.33558 R2 3.25724 -0.00001 -0.00000 -0.00003 -0.00003 3.25722 R3 2.58238 0.00000 -0.00002 0.00001 -0.00000 2.58238 R4 2.55756 -0.00001 0.00005 -0.00008 -0.00002 2.55753 R5 2.67595 -0.00001 0.00002 -0.00004 -0.00002 2.67594 R6 1.84119 -0.00001 0.00001 -0.00001 -0.00000 1.84119 R7 2.57088 -0.00001 -0.00000 -0.00003 -0.00003 2.57085 R8 2.75619 0.00000 0.00003 -0.00002 0.00002 2.75621 R9 2.54611 0.00000 -0.00002 0.00003 0.00001 2.54612 R10 2.44805 0.00001 0.00001 -0.00001 0.00001 2.44805 R11 2.61202 0.00001 -0.00002 0.00004 0.00001 2.61203 R12 2.50283 -0.00000 0.00001 -0.00000 0.00000 2.50283 R13 2.50167 0.00001 0.00001 -0.00000 0.00001 2.50168 R14 2.56485 0.00001 -0.00002 0.00003 0.00001 2.56486 R15 2.18518 0.00002 -0.00000 0.00002 0.00001 2.18519 R16 2.97299 0.00000 -0.00006 0.00005 -0.00000 2.97299 R17 2.93631 -0.00000 -0.00002 0.00002 0.00000 2.93632 R18 2.91744 -0.00001 -0.00002 -0.00001 -0.00003 2.91741 R19 2.90835 -0.00001 -0.00001 -0.00001 -0.00002 2.90833 R20 2.85670 -0.00000 0.00000 -0.00001 -0.00001 2.85669 R21 2.06333 -0.00000 0.00001 -0.00002 -0.00001 2.06332 R22 2.06063 -0.00000 0.00000 -0.00001 -0.00000 2.06063 R23 2.05581 -0.00000 0.00001 -0.00001 -0.00000 2.05580 R24 2.63638 -0.00002 0.00001 -0.00003 -0.00002 2.63636 R25 2.64393 0.00001 -0.00003 0.00004 0.00001 2.64394 R26 2.05777 0.00000 -0.00000 0.00001 0.00001 2.05777 R27 2.06262 -0.00000 0.00000 -0.00001 -0.00001 2.06262 R28 2.06368 0.00000 0.00000 -0.00000 -0.00000 2.06368 R29 2.61713 0.00000 0.00000 -0.00001 -0.00001 2.61712 R30 2.63178 -0.00001 0.00002 -0.00004 -0.00002 2.63177 R31 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R32 2.59394 -0.00000 0.00001 -0.00001 -0.00000 2.59394 R33 2.78584 -0.00001 -0.00000 -0.00000 -0.00000 2.78584 R34 2.61766 -0.00000 -0.00001 0.00002 0.00001 2.61767 R35 2.04412 0.00000 -0.00000 0.00001 0.00000 2.04412 R36 2.61581 0.00001 -0.00002 0.00004 0.00002 2.61583 R37 2.04516 0.00000 -0.00001 0.00001 0.00000 2.04516 R38 2.03917 -0.00000 0.00000 -0.00001 -0.00001 2.03916 R39 2.03732 -0.00000 -0.00000 -0.00000 -0.00001 2.03732 R40 2.65447 0.00001 -0.00000 0.00002 0.00002 2.65449 R41 2.65315 -0.00000 -0.00002 0.00002 0.00000 2.65315 R42 2.03931 -0.00000 -0.00000 -0.00000 -0.00000 2.03931 R43 2.61883 0.00001 -0.00000 0.00001 0.00001 2.61884 R44 2.04653 -0.00001 0.00000 -0.00002 -0.00002 2.04651 R45 2.62182 0.00000 0.00001 -0.00002 -0.00000 2.62182 R46 2.04416 0.00000 0.00000 -0.00001 -0.00000 2.04415 R47 2.65281 -0.00000 -0.00001 0.00001 0.00000 2.65281 R48 2.04632 -0.00000 0.00000 -0.00001 -0.00001 2.04631 R49 2.64989 0.00001 -0.00001 0.00002 0.00001 2.64990 R50 2.04652 -0.00001 -0.00000 -0.00001 -0.00001 2.04652 R51 2.70078 -0.00001 0.00001 -0.00003 -0.00002 2.70076 A1 1.55693 -0.00000 0.00000 -0.00002 -0.00001 1.55691 A2 1.89197 -0.00000 -0.00006 0.00002 -0.00004 1.89193 A3 2.10397 0.00001 0.00004 0.00002 0.00006 2.10403 A4 1.90451 -0.00000 -0.00000 -0.00003 -0.00003 1.90448 A5 2.27471 -0.00000 -0.00004 0.00001 -0.00003 2.27468 A6 1.96773 -0.00001 -0.00001 -0.00001 -0.00002 1.96770 A7 1.79641 0.00001 -0.00003 0.00005 0.00002 1.79642 A8 1.79743 -0.00001 -0.00004 0.00001 -0.00004 1.79740 A9 1.87063 -0.00000 -0.00005 0.00004 -0.00001 1.87062 A10 1.90293 0.00001 -0.00002 0.00008 0.00006 1.90299 A11 1.92647 -0.00000 0.00003 -0.00003 -0.00000 1.92647 A12 1.92228 -0.00000 0.00004 -0.00006 -0.00002 1.92226 A13 1.90569 0.00000 0.00001 -0.00002 -0.00002 1.90568 A14 1.93481 -0.00000 -0.00001 0.00000 -0.00001 1.93480 A15 1.94683 0.00000 -0.00002 0.00003 0.00001 1.94684 A16 1.98035 -0.00000 -0.00001 -0.00001 -0.00001 1.98034 A17 1.85445 -0.00000 0.00003 -0.00005 -0.00003 1.85443 A18 1.92053 -0.00000 -0.00000 -0.00002 -0.00002 1.92051 A19 1.89240 -0.00000 0.00000 0.00000 0.00001 1.89241 A20 1.86426 0.00000 0.00000 0.00005 0.00005 1.86430 A21 1.96148 -0.00000 -0.00000 -0.00000 -0.00000 1.96148 A22 1.88777 0.00000 0.00003 0.00000 0.00003 1.88781 A23 1.87273 0.00000 -0.00004 0.00002 -0.00002 1.87272 A24 1.89311 0.00000 0.00001 -0.00001 -0.00000 1.89310 A25 1.94409 0.00000 -0.00001 0.00001 0.00000 1.94409 A26 1.90326 -0.00000 0.00001 -0.00002 -0.00001 1.90324 A27 2.15314 0.00001 -0.00004 0.00006 0.00002 2.15316 A28 2.10762 -0.00001 0.00003 -0.00004 -0.00001 2.10761 A29 2.02235 -0.00000 0.00002 -0.00002 -0.00000 2.02234 A30 1.92885 0.00001 -0.00001 0.00004 0.00004 1.92889 A31 1.93313 -0.00000 -0.00001 -0.00000 -0.00001 1.93312 A32 1.91531 -0.00000 0.00001 -0.00003 -0.00002 1.91528 A33 1.90063 -0.00000 -0.00000 0.00000 -0.00000 1.90062 A34 1.89600 -0.00000 0.00000 -0.00001 -0.00001 1.89599 A35 1.88908 0.00000 0.00001 -0.00001 0.00000 1.88908 A36 1.97686 0.00000 0.00001 -0.00000 0.00001 1.97687 A37 2.10270 -0.00001 0.00001 -0.00002 -0.00001 2.10269 A38 2.20308 0.00001 -0.00002 0.00002 -0.00000 2.20308 A39 2.08461 -0.00000 -0.00001 -0.00000 -0.00001 2.08460 A40 2.03259 -0.00000 0.00002 -0.00002 0.00000 2.03259 A41 2.16599 0.00000 -0.00001 0.00002 0.00000 2.16599 A42 2.13555 0.00000 -0.00000 0.00001 0.00000 2.13556 A43 2.06047 0.00001 0.00002 0.00001 0.00003 2.06050 A44 2.08712 -0.00001 -0.00001 -0.00002 -0.00003 2.08709 A45 1.99603 0.00000 0.00000 0.00000 0.00001 1.99604 A46 2.07941 -0.00000 -0.00002 0.00002 -0.00000 2.07940 A47 2.20775 -0.00000 0.00002 -0.00002 -0.00000 2.20774 A48 2.04395 0.00000 -0.00001 0.00002 0.00001 2.04396 A49 2.11373 -0.00000 0.00001 -0.00001 -0.00000 2.11373 A50 2.12550 -0.00000 0.00000 -0.00001 -0.00001 2.12549 A51 2.06592 0.00000 -0.00002 0.00002 0.00001 2.06593 A52 2.12000 -0.00000 -0.00000 -0.00000 -0.00001 2.11999 A53 2.09727 0.00000 0.00002 -0.00002 -0.00000 2.09726 A54 1.92759 0.00001 0.00003 0.00001 0.00004 1.92763 A55 2.14723 -0.00001 0.00001 -0.00007 -0.00005 2.14717 A56 2.20836 0.00000 -0.00004 0.00006 0.00002 2.20837 A57 1.92719 0.00001 -0.00001 0.00003 0.00002 1.92721 A58 2.10316 -0.00001 -0.00000 -0.00004 -0.00004 2.10312 A59 2.25283 0.00000 0.00001 0.00001 0.00002 2.25285 A60 2.06670 0.00001 -0.00002 0.00004 0.00002 2.06672 A61 2.08388 0.00000 -0.00001 0.00001 0.00001 2.08389 A62 2.13260 -0.00001 0.00003 -0.00005 -0.00002 2.13258 A63 2.12380 0.00001 0.00002 -0.00000 0.00002 2.12382 A64 2.09112 -0.00000 -0.00001 0.00000 -0.00001 2.09111 A65 2.06826 -0.00000 -0.00001 0.00000 -0.00001 2.06825 A66 1.99882 0.00000 0.00004 -0.00003 0.00001 1.99883 A67 2.12622 -0.00000 -0.00002 0.00001 -0.00001 2.12621 A68 2.15814 0.00000 -0.00003 0.00003 0.00000 2.15814 A69 2.11223 0.00000 0.00000 0.00000 0.00001 2.11223 A70 2.10024 0.00000 -0.00000 0.00001 0.00001 2.10026 A71 2.07068 -0.00000 -0.00000 -0.00002 -0.00002 2.07066 A72 2.11041 0.00001 0.00000 0.00001 0.00001 2.11042 A73 2.07606 -0.00000 -0.00000 0.00000 -0.00000 2.07606 A74 2.09672 -0.00001 0.00000 -0.00001 -0.00001 2.09670 A75 2.09379 -0.00001 0.00001 -0.00003 -0.00002 2.09377 A76 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A77 2.09056 0.00000 -0.00001 0.00002 0.00001 2.09057 A78 2.09523 -0.00000 0.00001 -0.00003 -0.00001 2.09522 A79 2.09783 0.00000 -0.00001 0.00001 0.00000 2.09783 A80 2.09013 0.00000 -0.00001 0.00002 0.00001 2.09014 A81 2.08644 0.00001 -0.00002 0.00004 0.00002 2.08646 A82 2.09689 -0.00000 0.00001 -0.00002 -0.00001 2.09687 A83 2.09986 -0.00000 0.00001 -0.00002 -0.00001 2.09985 A84 3.14027 0.00001 0.00010 0.00011 0.00020 3.14047 A85 3.14135 -0.00002 0.00007 -0.00063 -0.00056 3.14079 D1 0.00884 0.00000 -0.00000 0.00004 0.00003 0.00887 D2 3.11699 -0.00000 0.00004 -0.00007 -0.00003 3.11696 D3 -0.00639 0.00000 -0.00000 0.00000 0.00000 -0.00639 D4 3.13209 0.00000 0.00001 0.00002 0.00004 3.13213 D5 -2.75445 0.00000 -0.00043 0.00005 -0.00037 -2.75482 D6 -0.67405 0.00000 -0.00042 0.00004 -0.00037 -0.67442 D7 1.45520 -0.00000 -0.00042 0.00008 -0.00035 1.45485 D8 3.13837 -0.00000 0.00016 0.00006 0.00023 3.13859 D9 -0.00188 -0.00000 -0.00002 -0.00002 -0.00004 -0.00192 D10 -1.01524 -0.00000 0.00038 -0.00013 0.00025 -1.01500 D11 1.07412 -0.00000 0.00040 -0.00014 0.00026 1.07439 D12 3.12509 -0.00000 0.00041 -0.00016 0.00025 3.12534 D13 2.12468 0.00000 0.00061 -0.00003 0.00057 2.12525 D14 -2.06914 0.00000 0.00063 -0.00004 0.00059 -2.06855 D15 -0.01818 0.00000 0.00064 -0.00006 0.00058 -0.01759 D16 -0.00176 0.00000 0.00004 -0.00005 -0.00002 -0.00178 D17 -3.13814 0.00000 -0.00003 0.00002 -0.00001 -3.13815 D18 3.14135 -0.00000 -0.00017 -0.00014 -0.00031 3.14104 D19 0.00498 -0.00000 -0.00024 -0.00007 -0.00031 0.00467 D20 -0.00870 -0.00000 0.00000 -0.00006 -0.00006 -0.00876 D21 -3.11456 0.00000 -0.00004 0.00005 0.00001 -3.11455 D22 0.00368 0.00000 -0.00000 0.00007 0.00006 0.00374 D23 -3.13448 0.00000 -0.00002 0.00005 0.00004 -3.13444 D24 0.00499 0.00001 -0.00000 0.00008 0.00008 0.00507 D25 -3.14060 -0.00000 0.00002 -0.00003 -0.00001 -3.14061 D26 0.00449 0.00000 -0.00004 0.00010 0.00006 0.00454 D27 3.14063 0.00000 0.00003 0.00002 0.00006 3.14069 D28 -0.00604 -0.00001 0.00002 -0.00011 -0.00009 -0.00613 D29 3.13963 0.00000 0.00001 -0.00000 0.00000 3.13963 D30 -0.89626 0.00000 0.00003 0.00001 0.00004 -0.89623 D31 1.28468 0.00000 0.00001 0.00000 0.00001 1.28469 D32 -2.95531 0.00000 0.00002 0.00002 0.00004 -2.95527 D33 -2.96417 -0.00000 0.00006 -0.00007 -0.00001 -2.96418 D34 -0.78322 -0.00000 0.00004 -0.00008 -0.00004 -0.78326 D35 1.25997 -0.00000 0.00005 -0.00006 -0.00001 1.25997 D36 1.19065 0.00000 0.00004 -0.00002 0.00002 1.19067 D37 -2.91159 -0.00000 0.00002 -0.00002 -0.00000 -2.91160 D38 -0.86840 0.00000 0.00004 -0.00001 0.00003 -0.86837 D39 1.14989 -0.00000 0.00018 -0.00005 0.00012 1.15001 D40 -0.93637 -0.00000 0.00014 -0.00005 0.00009 -0.93628 D41 -3.03115 0.00000 0.00012 -0.00002 0.00010 -3.03105 D42 -3.08533 0.00000 0.00013 0.00000 0.00013 -3.08520 D43 1.11159 -0.00000 0.00009 0.00001 0.00010 1.11169 D44 -0.98319 0.00000 0.00008 0.00004 0.00011 -0.98308 D45 -0.97431 0.00000 0.00016 -0.00007 0.00009 -0.97422 D46 -3.06057 0.00000 0.00012 -0.00006 0.00006 -3.06051 D47 1.12783 0.00000 0.00011 -0.00003 0.00007 1.12791 D48 -3.09166 -0.00000 0.00024 -0.00010 0.00014 -3.09152 D49 0.06318 -0.00000 0.00026 -0.00005 0.00021 0.06339 D50 1.13948 0.00000 0.00027 -0.00011 0.00016 1.13965 D51 -1.98886 0.00000 0.00029 -0.00006 0.00023 -1.98863 D52 -0.98132 0.00000 0.00023 -0.00002 0.00021 -0.98111 D53 2.17353 0.00000 0.00025 0.00003 0.00028 2.17380 D54 1.12757 -0.00000 0.00000 -0.00015 -0.00014 1.12743 D55 -0.98034 -0.00000 0.00001 -0.00017 -0.00016 -0.98050 D56 -3.06504 -0.00000 0.00001 -0.00015 -0.00014 -3.06518 D57 -1.08635 0.00000 0.00003 -0.00015 -0.00012 -1.08647 D58 3.08892 -0.00000 0.00004 -0.00017 -0.00014 3.08878 D59 1.00423 0.00000 0.00003 -0.00015 -0.00012 1.00411 D60 -3.11951 -0.00000 0.00002 -0.00019 -0.00017 -3.11968 D61 1.05576 -0.00000 0.00003 -0.00022 -0.00019 1.05558 D62 -1.02893 -0.00000 0.00003 -0.00019 -0.00017 -1.02910 D63 1.92276 0.00000 -0.00014 0.00011 -0.00003 1.92273 D64 -1.25692 -0.00000 -0.00009 -0.00001 -0.00010 -1.25702 D65 -2.16541 0.00000 -0.00017 0.00013 -0.00004 -2.16545 D66 0.93810 0.00000 -0.00012 0.00001 -0.00011 0.93799 D67 -0.11470 0.00000 -0.00017 0.00015 -0.00002 -0.11472 D68 2.98881 -0.00000 -0.00012 0.00003 -0.00009 2.98872 D69 0.01038 0.00000 -0.00001 0.00004 0.00002 0.01041 D70 -3.13267 0.00000 -0.00001 0.00006 0.00005 -3.13263 D71 3.13932 0.00000 -0.00003 -0.00001 -0.00004 3.13928 D72 -0.00373 0.00000 -0.00003 0.00001 -0.00002 -0.00376 D73 3.13263 -0.00000 0.00001 -0.00004 -0.00003 3.13260 D74 0.00062 0.00000 0.00003 -0.00006 -0.00003 0.00059 D75 0.00334 0.00000 0.00003 0.00001 0.00003 0.00337 D76 -3.12867 0.00000 0.00004 -0.00001 0.00003 -3.12864 D77 -3.14118 -0.00000 0.00001 0.00001 0.00002 -3.14116 D78 0.00120 -0.00000 0.00000 0.00002 0.00002 0.00122 D79 0.00184 -0.00000 0.00001 -0.00001 0.00000 0.00184 D80 -3.13897 0.00000 0.00000 -0.00000 0.00000 -3.13897 D81 -0.00116 -0.00000 -0.00001 -0.00002 -0.00003 -0.00118 D82 -3.14096 0.00000 -0.00000 0.00000 -0.00000 -3.14096 D83 3.13071 -0.00000 -0.00002 -0.00000 -0.00003 3.13069 D84 -0.00909 -0.00000 -0.00002 0.00002 -0.00000 -0.00909 D85 0.00312 -0.00000 0.00000 -0.00004 -0.00003 0.00309 D86 -3.13502 -0.00000 -0.00001 -0.00006 -0.00007 -3.13509 D87 3.14098 -0.00000 0.00002 -0.00002 -0.00001 3.14097 D88 0.00284 -0.00000 -0.00000 -0.00004 -0.00005 0.00279 D89 -3.02541 -0.00000 -0.00024 -0.00025 -0.00049 -3.02590 D90 0.11729 -0.00000 -0.00025 -0.00028 -0.00053 0.11676 D91 0.12007 -0.00000 -0.00025 -0.00027 -0.00052 0.11955 D92 -3.02042 -0.00000 -0.00026 -0.00030 -0.00056 -3.02097 D93 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D94 0.00063 -0.00000 0.00001 -0.00000 0.00001 0.00064 D95 -0.00076 -0.00000 0.00001 -0.00002 -0.00001 -0.00077 D96 3.14143 -0.00000 0.00002 -0.00001 0.00001 3.14144 D97 3.14126 0.00000 -0.00000 0.00003 0.00002 3.14128 D98 -0.00094 0.00000 -0.00002 0.00002 0.00000 -0.00094 D99 -0.00210 -0.00000 -0.00000 0.00001 0.00000 -0.00210 D100 3.13888 -0.00000 -0.00002 -0.00000 -0.00002 3.13886 D101 -3.13559 -0.00000 -0.00002 -0.00002 -0.00005 -3.13564 D102 0.01435 -0.00000 -0.00003 -0.00005 -0.00008 0.01427 D103 0.00491 0.00000 -0.00002 0.00001 -0.00001 0.00490 D104 -3.12833 -0.00000 -0.00003 -0.00002 -0.00004 -3.12838 D105 3.13640 0.00000 0.00002 0.00002 0.00004 3.13644 D106 -0.00427 0.00000 0.00002 0.00004 0.00006 -0.00421 D107 -0.00412 -0.00000 0.00001 -0.00001 0.00000 -0.00412 D108 3.13839 0.00000 0.00002 0.00001 0.00002 3.13842 D109 -0.00248 -0.00000 0.00001 -0.00001 -0.00000 -0.00248 D110 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D111 3.13091 0.00000 0.00002 0.00001 0.00003 3.13094 D112 -0.00642 0.00000 0.00001 0.00002 0.00003 -0.00639 D113 0.00092 0.00000 -0.00000 0.00002 0.00001 0.00093 D114 -3.13986 -0.00000 -0.00001 0.00000 -0.00001 -3.13986 D115 3.14158 0.00000 -0.00000 -0.00000 -0.00001 3.14157 D116 0.00080 -0.00000 -0.00001 -0.00002 -0.00003 0.00077 D117 -0.00083 0.00000 0.00000 0.00002 0.00002 -0.00081 D118 -3.14141 0.00000 0.00000 0.00003 0.00003 -3.14138 D119 3.13652 0.00000 0.00001 0.00001 0.00002 3.13654 D120 -0.00406 0.00000 0.00001 0.00002 0.00003 -0.00403 D121 0.00160 -0.00000 -0.00001 -0.00002 -0.00003 0.00158 D122 -3.14100 -0.00000 -0.00000 -0.00003 -0.00004 -3.14104 D123 -3.14080 -0.00000 -0.00000 -0.00000 -0.00001 -3.14081 D124 -0.00022 -0.00000 -0.00000 -0.00002 -0.00002 -0.00024 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002360 0.001800 NO RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-2.281388D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735635 -1.721449 2.556266 2 9 0 -3.572734 -1.094456 1.769743 3 9 0 -7.066474 -1.197283 -1.359875 4 8 0 -0.922218 0.278471 -1.325599 5 7 0 -2.120178 2.079239 0.691422 6 7 0 1.556206 -1.020751 0.224750 7 7 0 -1.812506 2.802138 -0.419226 8 7 0 -3.436632 3.833199 0.758806 9 7 0 8.693700 0.949447 -1.605184 10 6 0 -1.583591 -0.208594 -0.172110 11 6 0 -0.889818 -1.563963 0.223784 12 6 0 -1.428778 0.826929 0.975982 13 6 0 -3.073820 -0.471714 -0.477708 14 6 0 -0.801529 -2.524990 -0.975056 15 6 0 0.476948 -1.382033 0.843521 16 6 0 -3.989892 -0.901131 0.482877 17 6 0 -3.580080 -0.300753 -1.770760 18 6 0 2.659167 -0.975026 1.056579 19 6 0 -5.327068 -1.151485 0.223473 20 6 0 -4.915627 -0.538621 -2.085829 21 6 0 -3.091630 2.714024 1.376022 22 6 0 2.400645 -1.321539 2.359376 23 6 0 -5.764379 -0.960334 -1.076923 24 6 0 3.962632 -0.570974 0.498916 25 6 0 -2.631072 3.839802 -0.333531 26 6 0 5.142483 -0.636952 1.258368 27 6 0 4.042028 -0.105113 -0.823146 28 6 0 6.359551 -0.246936 0.722492 29 6 0 5.255742 0.286849 -1.369186 30 6 0 6.426110 0.220065 -0.599686 31 6 0 7.679282 0.623014 -1.156236 32 1 0 -1.524125 -2.020614 0.986205 33 1 0 -0.368087 1.045559 1.103228 34 1 0 -1.827054 0.443154 1.912776 35 1 0 -0.156832 -2.111416 -1.749062 36 1 0 -1.790826 -2.706758 -1.398853 37 1 0 -0.387544 -3.482091 -0.650778 38 1 0 -1.072858 1.239311 -1.383785 39 1 0 -2.897552 0.019531 -2.546022 40 1 0 -5.996152 -1.481110 1.006899 41 1 0 -5.291794 -0.402235 -3.091398 42 1 0 -3.503916 2.336073 2.298830 43 1 0 3.076029 -1.361837 3.198742 44 1 0 -2.640538 4.620180 -1.078849 45 1 0 5.117402 -1.003235 2.277202 46 1 0 3.138343 -0.054144 -1.415493 47 1 0 7.261720 -0.304525 1.318615 48 1 0 5.303281 0.645894 -2.389799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424227 0.000000 3 F 8.745503 4.691620 0.000000 4 O 4.670871 4.300152 6.319090 0.000000 5 N 5.106715 3.653086 6.277679 2.957405 0.000000 6 N 2.569101 5.357095 8.768855 3.199086 4.831513 7 N 5.984097 4.803481 6.669660 2.825424 1.360434 8 N 7.175848 5.032127 6.555174 4.827330 2.194076 9 N 9.369213 12.885383 15.907599 9.643353 11.112641 10 C 3.887361 2.917574 5.696516 1.416045 2.503556 11 C 2.847344 3.131847 6.386980 2.407531 3.873679 12 C 3.698136 2.986357 6.429407 2.419645 1.458523 13 C 5.027801 2.384902 4.152825 2.431273 2.963724 14 C 3.934309 4.154507 6.415639 2.827869 5.070987 15 C 1.765111 4.164194 7.860808 3.069206 4.329965 16 C 5.225176 1.366535 3.598444 3.751355 3.524475 17 C 6.274307 3.628385 3.623194 2.756429 3.722636 18 C 2.550722 6.273712 10.023809 4.480217 5.683662 19 C 6.520978 2.339207 2.352578 4.883349 4.576101 20 C 7.408434 4.120406 2.363681 4.146432 4.730840 21 C 5.976149 3.858885 6.211509 4.235212 1.347349 22 C 1.723645 6.006704 10.172247 5.213491 5.897898 23 C 7.485288 3.595108 1.353388 5.004298 5.064213 24 C 3.996223 7.659686 11.202167 5.283198 6.637866 25 C 7.114293 5.445860 6.789580 4.072771 2.100267 26 C 4.720274 8.742187 12.499112 6.655486 7.774662 27 C 4.996519 8.104719 11.174959 5.004331 6.711042 28 C 6.096339 10.023239 13.619749 7.582539 8.793057 29 C 6.314571 9.471160 12.411274 6.178119 7.865300 30 C 6.790510 10.359491 13.588105 7.384328 8.840957 31 C 8.215437 11.752401 14.859081 8.610064 10.077889 32 H 2.767870 2.380861 6.074504 3.315498 4.153429 33 H 3.314492 3.910712 7.481016 2.606662 2.075548 34 H 3.415693 2.330687 6.391620 3.366441 2.062620 35 H 4.414116 5.008451 6.980706 2.544935 5.231852 36 H 4.795498 3.976772 5.487486 3.109893 5.232923 37 H 3.827078 4.658880 7.094453 3.857861 5.977617 38 H 5.249833 4.651945 6.470007 0.974316 2.471606 39 H 6.501107 4.508066 4.501943 2.336327 3.915067 40 H 6.911965 2.569900 2.612999 5.855039 5.272456 41 H 8.364588 5.202406 2.603797 4.761786 5.525087 42 H 5.873973 3.471772 6.209875 4.902589 2.136459 43 H 2.453475 6.805849 11.121081 6.256697 6.717754 44 H 8.051637 6.452947 7.315105 4.675889 3.140225 45 H 4.448999 8.705418 12.716635 7.148423 8.024892 46 H 4.932320 7.501102 10.268795 4.075153 6.053301 47 H 6.791851 10.872576 14.603714 8.620243 9.700294 48 H 7.136614 9.955614 12.548661 6.326481 8.164321 6 7 8 9 10 6 N 0.000000 7 N 5.135894 0.000000 8 N 6.983873 2.255800 0.000000 9 N 7.627199 10.734027 12.690526 0.000000 10 C 3.267327 3.029517 4.542737 10.441143 0.000000 11 C 2.505617 4.508620 5.991817 10.075028 1.573238 12 C 3.590042 2.448530 3.621644 10.447104 1.553831 13 C 4.715086 3.508908 4.493649 11.906529 1.543828 14 C 3.043220 5.450625 7.097649 10.130556 2.573331 15 C 1.295454 4.933905 6.520884 8.885211 2.579590 16 C 5.553390 4.389646 4.774528 12.986845 2.588223 17 C 5.557149 3.818232 4.848592 12.338400 2.559325 18 C 1.382227 6.036624 7.769586 6.870529 4.483089 19 C 6.884516 5.328821 5.357929 14.294749 3.880612 20 C 6.888821 4.854646 5.421456 13.698874 3.856644 21 C 6.072590 2.206090 1.323834 12.283946 3.634913 22 C 2.315205 6.517360 7.950280 7.776738 4.849866 23 C 7.435656 5.496004 5.636157 14.593231 4.343131 24 C 2.463403 6.750785 8.614720 5.396473 5.598409 25 C 6.439717 1.324440 1.357265 11.756774 4.184828 26 C 3.751939 7.938107 9.686746 4.829879 6.889836 27 C 2.848822 6.549109 8.599025 4.833398 5.664110 28 C 4.890670 8.796754 10.611975 3.506802 7.993453 29 C 4.235211 7.562356 9.626126 3.509172 6.960957 30 C 5.092670 8.635651 10.591219 2.585534 8.032552 31 C 6.488540 9.766566 11.727584 1.156355 9.352053 32 H 3.326858 5.031634 6.162510 10.951736 2.151429 33 H 2.957071 2.736746 4.159992 9.458368 2.162600 34 H 4.054491 3.317115 3.926168 11.104893 2.197909 35 H 2.831958 5.352824 7.237744 9.365976 2.853620 36 H 4.084278 5.595361 7.080622 11.105660 2.790818 37 H 3.256211 6.447919 8.049679 10.149799 3.517873 38 H 3.821943 1.979869 4.111737 9.773367 1.955872 39 H 5.347460 3.666536 5.075092 11.666492 2.722864 40 H 7.606695 6.154912 5.903777 15.116956 4.741314 41 H 7.633775 5.432675 6.017026 14.129046 4.723400 42 H 6.416768 3.235106 2.148857 12.881999 4.033427 43 H 3.357205 7.370627 8.680809 7.744544 5.865549 44 H 7.150673 2.103810 2.151762 11.925446 5.025572 45 H 4.110350 8.353156 9.943245 5.628125 7.178710 46 H 2.475456 5.801879 7.941619 5.648467 4.885337 47 H 5.853410 9.747462 11.484288 3.488783 8.970562 48 H 4.863553 7.692007 9.821339 3.493237 7.285417 11 12 13 14 15 11 C 0.000000 12 C 2.563717 0.000000 13 C 2.540662 2.550657 0.000000 14 C 1.539021 3.928785 3.102677 0.000000 15 C 1.511695 2.920419 3.896444 2.499616 0.000000 16 C 3.180713 3.128682 1.395102 3.863696 4.507104 17 C 3.579304 3.666655 1.399111 3.647016 4.946020 18 C 3.692653 4.468202 5.956047 4.301900 2.230051 19 C 4.456380 4.435883 2.455783 4.878882 5.841593 20 C 4.753186 4.837099 2.445973 4.701625 6.194538 21 C 4.947403 2.546809 3.685859 6.182184 5.458570 22 C 3.930225 4.603713 6.224228 4.777097 2.449915 23 C 5.081098 5.119196 2.799449 5.204652 6.543707 24 C 4.960645 5.590083 7.104598 5.356119 3.595353 25 C 5.704669 3.498248 4.336587 6.653523 6.189734 26 C 6.190184 6.738261 8.399339 6.624512 4.742833 27 C 5.248563 5.833976 7.133653 5.416542 4.137402 28 C 7.384891 7.866098 9.512071 7.704042 5.992338 29 C 6.612939 7.104527 8.411406 6.689717 5.524320 30 C 7.575201 8.034319 9.525865 7.740478 6.327883 31 C 8.950799 9.356532 10.829960 9.048034 7.739048 32 H 1.091861 2.849158 2.635088 2.150136 2.105336 33 H 2.802719 1.090438 3.481733 4.154030 2.583551 34 H 2.785610 1.087884 2.847073 4.266282 3.127785 35 H 2.174648 4.204471 3.579634 1.088927 2.766797 36 H 2.179621 4.272922 2.736787 1.091490 3.453395 37 H 2.167107 4.722094 4.038366 1.092054 2.718551 38 H 3.236685 2.421825 2.784319 3.796136 3.772829 39 H 3.769652 3.900474 2.133146 3.651825 4.984037 40 H 5.166699 5.117510 3.429718 5.657026 6.475920 41 H 5.631824 5.742588 3.428646 5.398840 7.051381 42 H 5.133187 2.886805 3.972130 6.453772 5.638219 43 H 4.961771 5.479474 7.220058 5.814548 3.507520 44 H 6.557858 4.481009 5.145531 7.378765 7.031414 45 H 6.373196 6.920631 8.658415 6.922909 4.871626 46 H 4.603571 5.230108 6.296409 4.671366 3.734897 47 H 8.320602 8.770538 10.491812 8.672219 6.886209 48 H 7.075929 7.528736 8.664927 7.023156 6.153076 16 17 18 19 20 16 C 0.000000 17 C 2.367969 0.000000 18 C 6.674172 6.883073 0.000000 19 C 1.384922 2.784363 8.031510 0.000000 20 C 2.754387 1.392671 8.212349 2.424409 0.000000 21 C 3.830656 4.385168 6.839795 4.611693 5.088327 22 C 6.673601 7.339557 1.372656 8.019261 8.596548 23 C 2.363321 2.384873 8.689544 1.385210 1.384238 24 C 7.959391 7.881432 1.474201 9.311895 9.246915 25 C 4.998936 4.484467 7.287085 5.700139 5.240260 26 C 9.169049 9.239684 2.514334 10.533151 10.599948 27 C 8.176250 7.683279 2.490466 9.485265 9.056592 28 C 10.372866 10.247706 3.786102 11.732190 11.623312 29 C 9.503850 8.864440 3.770791 10.798205 10.229942 30 C 10.531957 10.087939 4.285011 11.861532 11.463823 31 C 11.881891 11.313896 5.714179 13.199151 12.682479 32 H 2.754376 3.845222 4.312556 3.974861 4.809988 33 H 4.158354 4.515448 3.639947 5.494767 5.775797 34 H 2.920545 4.146678 4.782310 4.200800 5.147039 35 H 4.597683 3.872673 4.134350 5.616378 5.023268 36 H 3.411318 3.021358 5.369402 4.189967 3.864859 37 H 4.574214 4.644088 4.299173 5.531269 5.588105 38 H 4.071241 2.967779 4.978622 5.137848 4.291944 39 H 3.348888 1.081414 6.696641 3.865737 2.143814 40 H 2.153150 3.866010 8.670245 1.081704 3.408927 41 H 3.836572 2.164335 8.986189 3.398674 1.082253 42 H 3.743441 4.849765 7.105643 4.449051 5.429736 43 H 7.583891 8.374105 2.216362 8.916755 9.616181 44 H 5.894456 5.057377 7.997078 6.498123 5.727413 45 H 9.282932 9.619026 2.744747 10.645503 10.950505 46 H 7.425155 6.732328 2.681188 8.692154 8.096326 47 H 11.298370 11.273371 4.658511 12.664686 12.646454 48 H 9.849295 8.955080 4.636404 11.093425 10.291820 21 22 23 24 25 21 C 0.000000 22 C 6.886060 0.000000 23 C 5.163471 8.866016 0.000000 24 C 7.830909 2.542531 9.861522 0.000000 25 C 2.098109 7.694762 5.780273 7.976519 0.000000 26 C 8.890641 3.032912 11.158755 1.404695 9.110633 27 C 7.979532 3.781835 9.846899 1.403987 7.767390 28 C 9.925683 4.416684 12.277480 2.429034 9.932166 29 C 9.116246 4.963936 11.094321 2.428538 8.711939 30 C 10.035468 5.228476 12.256800 2.810942 9.757351 31 C 11.260426 6.633613 13.536813 4.240120 10.831804 32 H 5.002582 4.216411 4.833264 5.695912 6.108315 33 H 3.205600 3.853172 6.156024 4.661921 3.872101 34 H 2.654074 4.602937 5.139125 6.045488 4.150850 35 H 6.454770 4.903454 5.763796 4.939267 6.598681 36 H 6.227110 5.797546 4.352328 6.423813 6.685684 37 H 7.057750 4.637134 5.954092 5.359145 7.664475 38 H 3.723808 5.712655 5.190663 5.672553 3.208367 39 H 4.762393 7.343860 3.367059 7.528776 4.422737 40 H 5.115824 8.506519 2.160379 10.013181 6.436818 41 H 5.874490 9.472575 2.143110 9.927902 5.716656 42 H 1.079075 6.945907 5.231798 8.212184 3.154739 43 H 7.614129 1.078101 9.828292 2.949676 8.491466 44 H 3.140590 8.516979 6.395352 8.546302 1.079157 45 H 9.056397 2.736574 11.387060 2.163941 9.503146 46 H 7.366673 4.049706 8.955125 2.147447 7.044119 47 H 10.784562 5.074205 13.260767 3.409821 10.852298 48 H 9.430434 5.903452 11.260405 3.409220 8.796775 26 27 28 29 30 26 C 0.000000 27 C 2.413826 0.000000 28 C 1.385831 2.789270 0.000000 29 C 2.787522 1.387406 2.424549 0.000000 30 C 2.415480 2.416511 1.403808 1.402267 0.000000 31 C 3.721985 3.724344 2.455223 2.455993 1.429180 32 H 6.814122 6.158324 8.085037 7.539155 8.410823 33 H 5.763792 4.948139 6.861240 6.189986 7.052835 34 H 7.083031 6.498614 8.301415 7.807797 8.630003 35 H 6.269085 4.744786 7.214438 5.932279 7.077570 36 H 7.708158 6.412657 8.773794 7.656153 8.759166 37 H 6.505449 5.572683 7.607588 6.824053 7.754641 38 H 7.009408 5.318256 7.866768 6.399888 7.608430 39 H 8.918885 7.151335 9.820801 8.242123 9.526758 40 H 11.173408 10.295994 12.420446 11.635144 12.640717 41 H 11.307065 9.610072 12.260657 10.709405 11.996048 42 H 9.202264 8.523344 10.317207 9.715208 10.558613 43 H 2.925874 4.322972 4.261024 5.323089 5.305988 44 H 9.678607 8.188434 10.389188 9.011841 10.089337 45 H 1.082965 3.402236 2.128860 3.870349 3.389051 46 H 3.392016 1.081720 3.870960 2.145180 3.398551 47 H 2.145997 3.872121 1.082861 3.405576 2.157155 48 H 3.870487 2.146898 3.405761 1.082970 2.155592 31 32 33 34 35 31 C 0.000000 32 H 9.812315 0.000000 33 H 8.369222 3.278954 0.000000 34 H 9.991077 2.649614 1.773935 0.000000 35 H 8.320651 3.059317 4.259892 4.767025 0.000000 36 H 10.041374 2.496082 4.729110 4.570574 1.773982 37 H 9.065377 2.471325 4.855568 4.904238 1.771498 38 H 8.776763 4.055566 2.592195 3.474190 3.492836 39 H 10.684808 4.304082 4.557187 4.605030 3.561969 40 H 14.004428 4.504500 6.169964 4.680255 6.487701 41 H 13.154650 5.782848 6.628265 6.144988 5.575930 42 H 11.829454 4.962186 3.595596 2.558134 6.882482 43 H 6.640437 5.146914 4.695601 5.380699 5.957686 44 H 11.067159 7.043506 4.764809 5.201839 7.206411 45 H 4.582184 6.841901 5.972132 7.102838 6.727288 46 H 4.598466 5.601229 4.455149 5.998320 3.898950 47 H 2.675737 8.958043 7.751327 9.138811 8.228634 48 H 2.677234 8.069768 6.672735 8.330362 6.150296 36 37 38 39 40 36 H 0.000000 37 H 1.769168 0.000000 38 H 4.010881 4.826862 0.000000 39 H 3.158083 4.706744 2.483580 0.000000 40 H 4.997462 6.181286 6.111865 4.947372 0.000000 41 H 4.520212 6.284410 4.838393 2.491529 4.296060 42 H 6.483648 7.229315 4.546931 5.404317 4.738272 43 H 6.828833 5.595590 6.706622 8.402032 9.333964 44 H 7.382982 8.420571 3.739101 4.835765 7.268854 45 H 8.008681 6.709860 7.533336 9.410048 11.196121 46 H 5.597619 4.976694 4.405479 6.141299 9.557365 47 H 9.752125 8.513911 8.896717 10.874338 13.313628 48 H 7.908767 7.242234 6.482234 8.226202 11.989116 41 42 43 44 45 41 H 0.000000 42 H 6.304713 0.000000 43 H 10.512239 7.601319 0.000000 44 H 6.025294 4.167887 9.314582 0.000000 45 H 11.727507 9.245462 2.268267 10.152413 0.000000 46 H 8.602153 7.976775 4.796363 7.440302 4.295747 47 H 13.305956 11.128005 4.708800 11.316150 2.450548 48 H 10.669885 10.119618 6.342194 8.978741 4.953289 46 47 48 46 H 0.000000 47 H 4.953814 0.000000 48 H 2.475133 4.300129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2705240 0.0618666 0.0588114 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2948411818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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 off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.94D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-11098.chk" B after Tr= -0.000020 0.000027 0.000003 Rot= 1.000000 -0.000012 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1322 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2437 664. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81326334 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007846 -0.000000912 0.000009625 2 9 -0.000000507 -0.000001692 0.000003595 3 9 0.000002239 0.000000460 -0.000000258 4 8 -0.000009816 0.000009762 0.000005021 5 7 -0.000003919 0.000005733 -0.000008724 6 7 -0.000006906 0.000004079 -0.000000486 7 7 0.000000181 0.000002007 0.000005501 8 7 -0.000008873 -0.000002947 0.000003890 9 7 0.000010356 -0.000007710 -0.000003578 10 6 -0.000001218 0.000001340 -0.000007913 11 6 0.000003776 -0.000002851 0.000006971 12 6 -0.000003883 -0.000003374 -0.000003096 13 6 0.000002641 -0.000002997 0.000020866 14 6 -0.000001381 0.000002957 0.000006726 15 6 -0.000002283 0.000000086 -0.000018559 16 6 0.000006060 0.000003755 -0.000014531 17 6 -0.000004141 0.000000713 -0.000005355 18 6 0.000013294 0.000001237 0.000005916 19 6 -0.000005759 0.000000128 -0.000007071 20 6 0.000009567 0.000002626 -0.000003300 21 6 0.000001224 -0.000001701 0.000013382 22 6 -0.000005662 -0.000001524 -0.000005932 23 6 -0.000008461 -0.000006498 0.000011553 24 6 -0.000006347 -0.000001871 -0.000000473 25 6 0.000012968 -0.000004700 -0.000015004 26 6 -0.000005547 0.000001534 0.000002416 27 6 0.000001832 -0.000003998 0.000009678 28 6 0.000007862 0.000002156 -0.000006037 29 6 0.000000153 0.000002691 -0.000009447 30 6 0.000004078 -0.000010646 0.000006621 31 6 -0.000014347 0.000020208 0.000001627 32 1 0.000000041 -0.000000067 -0.000001698 33 1 -0.000000892 0.000002677 0.000000159 34 1 0.000002594 -0.000000676 -0.000000525 35 1 0.000000396 -0.000001992 -0.000001666 36 1 -0.000000515 -0.000000692 -0.000000811 37 1 0.000001861 -0.000000931 -0.000000926 38 1 0.000005291 -0.000004682 0.000002552 39 1 -0.000003734 -0.000000610 -0.000001805 40 1 0.000001194 -0.000000455 0.000001278 41 1 0.000000836 -0.000000192 0.000000137 42 1 0.000001663 -0.000002997 0.000000889 43 1 -0.000001876 -0.000001344 0.000000673 44 1 -0.000000932 -0.000000077 -0.000000085 45 1 0.000001264 0.000002562 -0.000001188 46 1 -0.000000306 0.000001860 -0.000001834 47 1 -0.000002211 0.000000231 -0.000000861 48 1 0.000000297 -0.000000663 0.000002086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020866 RMS 0.000005833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018949 RMS 0.000003286 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.53D-08 DEPred=-2.28D-08 R= 6.71D-01 Trust test= 6.71D-01 RLast= 2.01D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00156 0.00250 0.00398 0.00641 0.00734 Eigenvalues --- 0.00889 0.01008 0.01180 0.01472 0.01522 Eigenvalues --- 0.01612 0.01743 0.01766 0.01929 0.02039 Eigenvalues --- 0.02049 0.02111 0.02118 0.02133 0.02140 Eigenvalues --- 0.02153 0.02156 0.02164 0.02186 0.02194 Eigenvalues --- 0.02226 0.02238 0.02280 0.02284 0.02290 Eigenvalues --- 0.02339 0.02422 0.02455 0.02476 0.02817 Eigenvalues --- 0.03093 0.03716 0.04749 0.04884 0.05197 Eigenvalues --- 0.05466 0.05516 0.05642 0.05777 0.05904 Eigenvalues --- 0.06719 0.08132 0.08420 0.09435 0.12898 Eigenvalues --- 0.14832 0.15705 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16009 0.16024 0.16080 0.16182 0.17048 Eigenvalues --- 0.17897 0.19147 0.19516 0.21765 0.22083 Eigenvalues --- 0.22478 0.22711 0.22858 0.23658 0.24063 Eigenvalues --- 0.24216 0.24665 0.24689 0.24966 0.24985 Eigenvalues --- 0.24999 0.25075 0.25501 0.25738 0.26011 Eigenvalues --- 0.26230 0.27015 0.27698 0.28574 0.29223 Eigenvalues --- 0.31067 0.31877 0.32476 0.33004 0.34573 Eigenvalues --- 0.34683 0.34736 0.34791 0.34991 0.35225 Eigenvalues --- 0.35315 0.35584 0.35630 0.35644 0.35714 Eigenvalues --- 0.35785 0.35797 0.35849 0.36106 0.36249 Eigenvalues --- 0.36410 0.39003 0.41086 0.41384 0.41520 Eigenvalues --- 0.42153 0.42732 0.43675 0.45021 0.45439 Eigenvalues --- 0.45729 0.46455 0.46985 0.47050 0.47423 Eigenvalues --- 0.47535 0.48118 0.48666 0.48924 0.50564 Eigenvalues --- 0.51023 0.51834 0.53069 0.54588 0.60184 Eigenvalues --- 0.62172 0.65608 1.30076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.36805797D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.54179 -0.54179 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030980 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33558 0.00001 0.00002 0.00003 0.00005 3.33562 R2 3.25722 -0.00001 -0.00001 -0.00001 -0.00003 3.25719 R3 2.58238 0.00000 -0.00000 0.00001 0.00000 2.58238 R4 2.55753 -0.00000 -0.00001 -0.00001 -0.00002 2.55751 R5 2.67594 -0.00001 -0.00001 -0.00001 -0.00002 2.67591 R6 1.84119 -0.00001 -0.00000 -0.00001 -0.00001 1.84118 R7 2.57085 -0.00000 -0.00002 -0.00001 -0.00002 2.57083 R8 2.75621 -0.00000 0.00001 -0.00001 -0.00000 2.75621 R9 2.54612 -0.00000 0.00001 0.00000 0.00001 2.54613 R10 2.44805 0.00000 0.00000 -0.00000 0.00000 2.44806 R11 2.61203 0.00001 0.00001 0.00002 0.00002 2.61205 R12 2.50283 -0.00001 0.00000 -0.00001 -0.00001 2.50282 R13 2.50168 0.00000 0.00000 0.00000 0.00001 2.50169 R14 2.56486 0.00001 0.00001 0.00002 0.00003 2.56488 R15 2.18519 0.00001 0.00001 0.00000 0.00001 2.18521 R16 2.97299 0.00001 -0.00000 0.00002 0.00002 2.97301 R17 2.93632 -0.00001 0.00000 -0.00002 -0.00001 2.93630 R18 2.91741 -0.00000 -0.00001 0.00000 -0.00001 2.91740 R19 2.90833 -0.00000 -0.00001 -0.00000 -0.00002 2.90831 R20 2.85669 -0.00000 -0.00000 -0.00000 -0.00001 2.85668 R21 2.06332 -0.00000 -0.00000 -0.00000 -0.00001 2.06331 R22 2.06063 -0.00000 -0.00000 -0.00000 -0.00000 2.06063 R23 2.05580 -0.00000 -0.00000 -0.00000 -0.00000 2.05580 R24 2.63636 -0.00001 -0.00001 -0.00001 -0.00002 2.63634 R25 2.64394 0.00001 0.00001 0.00001 0.00002 2.64396 R26 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R27 2.06262 0.00000 -0.00000 0.00000 -0.00000 2.06261 R28 2.06368 0.00000 -0.00000 0.00000 0.00000 2.06368 R29 2.61712 0.00001 -0.00000 0.00001 0.00000 2.61712 R30 2.63177 -0.00000 -0.00001 -0.00001 -0.00002 2.63175 R31 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R32 2.59394 -0.00000 -0.00000 -0.00000 -0.00000 2.59394 R33 2.78584 -0.00000 -0.00000 -0.00001 -0.00001 2.78583 R34 2.61767 -0.00001 0.00001 -0.00001 -0.00000 2.61767 R35 2.04412 0.00000 0.00000 0.00000 0.00000 2.04413 R36 2.61583 0.00001 0.00001 0.00001 0.00002 2.61585 R37 2.04516 -0.00000 0.00000 0.00000 0.00000 2.04517 R38 2.03916 0.00000 -0.00001 0.00000 -0.00000 2.03915 R39 2.03732 -0.00000 -0.00000 -0.00000 -0.00000 2.03731 R40 2.65449 0.00000 0.00001 0.00000 0.00001 2.65450 R41 2.65315 -0.00000 0.00000 -0.00000 -0.00000 2.65315 R42 2.03931 0.00000 -0.00000 0.00000 -0.00000 2.03931 R43 2.61884 0.00001 0.00001 0.00001 0.00002 2.61886 R44 2.04651 -0.00000 -0.00001 -0.00000 -0.00001 2.04649 R45 2.62182 0.00000 -0.00000 0.00000 0.00000 2.62182 R46 2.04415 0.00000 -0.00000 0.00000 0.00000 2.04416 R47 2.65281 -0.00000 0.00000 -0.00001 -0.00000 2.65281 R48 2.04631 -0.00000 -0.00000 -0.00000 -0.00001 2.04630 R49 2.64990 0.00000 0.00001 0.00000 0.00001 2.64991 R50 2.04652 -0.00000 -0.00000 -0.00000 -0.00001 2.04651 R51 2.70076 0.00000 -0.00001 -0.00000 -0.00001 2.70075 A1 1.55691 0.00000 -0.00001 -0.00000 -0.00001 1.55690 A2 1.89193 0.00000 -0.00002 0.00001 -0.00001 1.89191 A3 2.10403 -0.00001 0.00003 -0.00002 0.00002 2.10404 A4 1.90448 0.00001 -0.00001 0.00002 0.00000 1.90449 A5 2.27468 -0.00000 -0.00002 -0.00000 -0.00002 2.27466 A6 1.96770 0.00000 -0.00001 0.00000 -0.00001 1.96769 A7 1.79642 0.00000 0.00001 0.00000 0.00001 1.79644 A8 1.79740 0.00000 -0.00002 0.00002 -0.00000 1.79739 A9 1.87062 0.00000 -0.00000 0.00002 0.00001 1.87063 A10 1.90299 -0.00001 0.00003 -0.00004 -0.00001 1.90298 A11 1.92647 0.00000 -0.00000 -0.00000 -0.00000 1.92647 A12 1.92226 0.00000 -0.00001 0.00000 -0.00001 1.92225 A13 1.90568 -0.00000 -0.00001 0.00002 0.00001 1.90569 A14 1.93480 0.00000 -0.00000 -0.00000 -0.00001 1.93479 A15 1.94684 0.00000 0.00000 0.00001 0.00002 1.94686 A16 1.98034 0.00000 -0.00001 0.00000 -0.00000 1.98033 A17 1.85443 -0.00000 -0.00001 -0.00000 -0.00002 1.85441 A18 1.92051 -0.00000 -0.00001 -0.00000 -0.00001 1.92050 A19 1.89241 -0.00000 0.00000 -0.00002 -0.00001 1.89240 A20 1.86430 0.00000 0.00003 0.00000 0.00003 1.86433 A21 1.96148 -0.00001 -0.00000 -0.00004 -0.00004 1.96144 A22 1.88781 0.00000 0.00002 -0.00002 0.00000 1.88781 A23 1.87272 0.00001 -0.00001 0.00003 0.00002 1.87273 A24 1.89310 0.00000 -0.00000 0.00001 0.00000 1.89311 A25 1.94409 0.00000 0.00000 0.00002 0.00002 1.94411 A26 1.90324 -0.00000 -0.00001 0.00000 -0.00000 1.90324 A27 2.15316 0.00001 0.00001 0.00003 0.00004 2.15320 A28 2.10761 -0.00000 -0.00001 -0.00001 -0.00002 2.10759 A29 2.02234 -0.00001 -0.00000 -0.00002 -0.00002 2.02233 A30 1.92889 0.00000 0.00002 0.00001 0.00003 1.92892 A31 1.93312 0.00000 -0.00001 0.00000 -0.00000 1.93311 A32 1.91528 0.00000 -0.00001 0.00000 -0.00001 1.91527 A33 1.90062 -0.00000 -0.00000 -0.00000 -0.00000 1.90062 A34 1.89599 -0.00000 -0.00000 -0.00001 -0.00001 1.89598 A35 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A36 1.97687 -0.00000 0.00001 -0.00001 -0.00000 1.97687 A37 2.10269 -0.00001 -0.00001 -0.00001 -0.00002 2.10267 A38 2.20308 0.00001 -0.00000 0.00002 0.00002 2.20310 A39 2.08460 0.00000 -0.00000 0.00000 -0.00000 2.08460 A40 2.03259 -0.00000 0.00000 -0.00001 -0.00001 2.03258 A41 2.16599 0.00000 0.00000 0.00001 0.00001 2.16601 A42 2.13556 0.00000 0.00000 0.00001 0.00001 2.13557 A43 2.06050 0.00000 0.00002 0.00001 0.00003 2.06053 A44 2.08709 -0.00000 -0.00002 -0.00002 -0.00004 2.08705 A45 1.99604 -0.00000 0.00000 -0.00001 -0.00000 1.99603 A46 2.07940 0.00000 -0.00000 0.00000 -0.00000 2.07940 A47 2.20774 0.00000 -0.00000 0.00001 0.00000 2.20775 A48 2.04396 0.00000 0.00001 0.00001 0.00001 2.04398 A49 2.11373 -0.00000 -0.00000 -0.00001 -0.00001 2.11372 A50 2.12549 0.00000 -0.00001 0.00000 -0.00000 2.12549 A51 2.06593 0.00000 0.00000 0.00001 0.00001 2.06594 A52 2.11999 -0.00000 -0.00000 -0.00001 -0.00001 2.11998 A53 2.09726 0.00000 -0.00000 -0.00000 -0.00000 2.09726 A54 1.92763 -0.00001 0.00002 -0.00002 -0.00000 1.92762 A55 2.14717 0.00000 -0.00003 -0.00001 -0.00003 2.14714 A56 2.20837 0.00001 0.00001 0.00003 0.00004 2.20841 A57 1.92721 0.00000 0.00001 0.00001 0.00002 1.92723 A58 2.10312 -0.00000 -0.00002 -0.00002 -0.00004 2.10309 A59 2.25285 0.00000 0.00001 0.00001 0.00002 2.25287 A60 2.06672 0.00000 0.00001 0.00001 0.00002 2.06674 A61 2.08389 0.00000 0.00000 0.00000 0.00001 2.08390 A62 2.13258 -0.00000 -0.00001 -0.00002 -0.00003 2.13255 A63 2.12382 0.00000 0.00001 0.00001 0.00002 2.12384 A64 2.09111 -0.00000 -0.00001 -0.00000 -0.00001 2.09110 A65 2.06825 -0.00000 -0.00000 -0.00001 -0.00001 2.06824 A66 1.99883 -0.00000 0.00000 -0.00001 -0.00001 1.99882 A67 2.12621 0.00000 -0.00001 0.00001 -0.00000 2.12621 A68 2.15814 0.00000 0.00000 0.00001 0.00001 2.15815 A69 2.11223 0.00000 0.00000 0.00000 0.00001 2.11224 A70 2.10026 0.00000 0.00001 0.00000 0.00001 2.10027 A71 2.07066 -0.00000 -0.00001 -0.00001 -0.00002 2.07065 A72 2.11042 0.00000 0.00001 0.00001 0.00002 2.11044 A73 2.07606 -0.00000 -0.00000 -0.00000 -0.00000 2.07606 A74 2.09670 -0.00000 -0.00001 -0.00001 -0.00002 2.09669 A75 2.09377 0.00000 -0.00001 0.00000 -0.00001 2.09376 A76 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A77 2.09057 0.00000 0.00001 0.00000 0.00001 2.09058 A78 2.09522 -0.00000 -0.00001 -0.00001 -0.00001 2.09520 A79 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 A80 2.09014 0.00000 0.00001 -0.00000 0.00001 2.09014 A81 2.08646 -0.00000 0.00001 0.00000 0.00001 2.08648 A82 2.09687 0.00000 -0.00001 0.00000 -0.00000 2.09687 A83 2.09985 -0.00000 -0.00000 -0.00001 -0.00001 2.09984 A84 3.14047 -0.00001 0.00011 -0.00024 -0.00013 3.14034 A85 3.14079 0.00002 -0.00030 0.00079 0.00049 3.14128 D1 0.00887 -0.00000 0.00002 -0.00002 0.00000 0.00887 D2 3.11696 0.00000 -0.00001 -0.00000 -0.00002 3.11695 D3 -0.00639 0.00000 0.00000 0.00001 0.00001 -0.00638 D4 3.13213 0.00000 0.00002 0.00003 0.00005 3.13217 D5 -2.75482 0.00000 -0.00020 0.00014 -0.00007 -2.75489 D6 -0.67442 0.00000 -0.00020 0.00013 -0.00007 -0.67450 D7 1.45485 0.00000 -0.00019 0.00010 -0.00009 1.45476 D8 3.13859 -0.00000 0.00012 -0.00007 0.00006 3.13865 D9 -0.00192 -0.00000 -0.00002 -0.00008 -0.00010 -0.00202 D10 -1.01500 0.00000 0.00013 0.00007 0.00020 -1.01480 D11 1.07439 -0.00000 0.00014 0.00004 0.00018 1.07457 D12 3.12534 0.00000 0.00014 0.00005 0.00019 3.12553 D13 2.12525 0.00000 0.00031 0.00008 0.00039 2.12565 D14 -2.06855 -0.00000 0.00032 0.00006 0.00038 -2.06817 D15 -0.01759 0.00000 0.00032 0.00007 0.00038 -0.01721 D16 -0.00178 0.00000 -0.00001 0.00010 0.00009 -0.00169 D17 -3.13815 0.00000 -0.00001 0.00001 0.00000 -3.13815 D18 3.14104 0.00000 -0.00017 0.00009 -0.00008 3.14095 D19 0.00467 0.00000 -0.00017 -0.00001 -0.00018 0.00449 D20 -0.00876 0.00000 -0.00003 0.00002 -0.00002 -0.00877 D21 -3.11455 0.00000 0.00000 0.00000 0.00001 -3.11455 D22 0.00374 -0.00000 0.00003 -0.00001 0.00003 0.00376 D23 -3.13444 -0.00000 0.00002 -0.00001 0.00001 -3.13444 D24 0.00507 0.00000 0.00004 0.00003 0.00008 0.00515 D25 -3.14061 0.00000 -0.00000 0.00004 0.00003 -3.14057 D26 0.00454 -0.00000 0.00003 -0.00008 -0.00004 0.00450 D27 3.14069 0.00000 0.00003 0.00002 0.00005 3.14074 D28 -0.00613 0.00000 -0.00005 0.00003 -0.00002 -0.00615 D29 3.13963 0.00000 0.00000 0.00002 0.00002 3.13965 D30 -0.89623 -0.00000 0.00002 -0.00011 -0.00009 -0.89631 D31 1.28469 -0.00000 0.00001 -0.00010 -0.00009 1.28460 D32 -2.95527 -0.00000 0.00002 -0.00009 -0.00007 -2.95534 D33 -2.96418 0.00000 -0.00001 -0.00007 -0.00008 -2.96426 D34 -0.78326 0.00000 -0.00002 -0.00006 -0.00008 -0.78334 D35 1.25997 0.00000 -0.00000 -0.00006 -0.00006 1.25991 D36 1.19067 -0.00000 0.00001 -0.00009 -0.00007 1.19060 D37 -2.91160 -0.00000 -0.00000 -0.00007 -0.00008 -2.91167 D38 -0.86837 0.00000 0.00002 -0.00007 -0.00005 -0.86843 D39 1.15001 -0.00000 0.00007 -0.00001 0.00006 1.15007 D40 -0.93628 0.00000 0.00005 0.00003 0.00007 -0.93621 D41 -3.03105 -0.00000 0.00006 0.00001 0.00007 -3.03098 D42 -3.08520 -0.00000 0.00007 -0.00001 0.00006 -3.08514 D43 1.11169 0.00000 0.00005 0.00003 0.00008 1.11177 D44 -0.98308 -0.00000 0.00006 0.00001 0.00007 -0.98300 D45 -0.97422 -0.00000 0.00005 0.00002 0.00007 -0.97415 D46 -3.06051 0.00000 0.00003 0.00006 0.00009 -3.06043 D47 1.12791 0.00000 0.00004 0.00004 0.00008 1.12799 D48 -3.09152 0.00000 0.00008 0.00003 0.00011 -3.09141 D49 0.06339 0.00000 0.00011 0.00002 0.00014 0.06353 D50 1.13965 -0.00000 0.00009 -0.00001 0.00008 1.13973 D51 -1.98863 -0.00000 0.00013 -0.00001 0.00011 -1.98851 D52 -0.98111 -0.00000 0.00011 -0.00002 0.00009 -0.98102 D53 2.17380 -0.00000 0.00015 -0.00003 0.00012 2.17392 D54 1.12743 0.00000 -0.00008 -0.00005 -0.00013 1.12730 D55 -0.98050 0.00000 -0.00009 -0.00005 -0.00014 -0.98065 D56 -3.06518 -0.00000 -0.00008 -0.00005 -0.00013 -3.06531 D57 -1.08647 -0.00000 -0.00006 -0.00006 -0.00013 -1.08660 D58 3.08878 -0.00000 -0.00007 -0.00007 -0.00014 3.08864 D59 1.00411 -0.00000 -0.00006 -0.00007 -0.00013 1.00398 D60 -3.11968 0.00000 -0.00009 -0.00005 -0.00015 -3.11982 D61 1.05558 -0.00000 -0.00010 -0.00006 -0.00016 1.05541 D62 -1.02910 -0.00000 -0.00009 -0.00006 -0.00015 -1.02925 D63 1.92273 0.00000 -0.00002 0.00008 0.00007 1.92280 D64 -1.25702 0.00000 -0.00005 0.00010 0.00005 -1.25697 D65 -2.16545 0.00000 -0.00002 0.00010 0.00008 -2.16537 D66 0.93799 0.00000 -0.00006 0.00012 0.00006 0.93804 D67 -0.11472 0.00000 -0.00001 0.00009 0.00007 -0.11464 D68 2.98872 0.00000 -0.00005 0.00010 0.00005 2.98877 D69 0.01041 -0.00000 0.00001 0.00001 0.00002 0.01043 D70 -3.13263 0.00000 0.00002 -0.00000 0.00002 -3.13260 D71 3.13928 -0.00000 -0.00002 0.00001 -0.00001 3.13927 D72 -0.00376 -0.00000 -0.00001 0.00001 -0.00001 -0.00376 D73 3.13260 -0.00000 -0.00002 -0.00000 -0.00002 3.13258 D74 0.00059 -0.00000 -0.00002 0.00000 -0.00001 0.00057 D75 0.00337 -0.00000 0.00002 -0.00001 0.00001 0.00338 D76 -3.12864 -0.00000 0.00002 -0.00000 0.00001 -3.12863 D77 -3.14116 0.00000 0.00001 -0.00000 0.00001 -3.14115 D78 0.00122 0.00000 0.00001 -0.00000 0.00001 0.00123 D79 0.00184 0.00000 0.00000 0.00000 0.00001 0.00184 D80 -3.13897 0.00000 0.00000 0.00001 0.00001 -3.13896 D81 -0.00118 0.00000 -0.00001 0.00001 -0.00001 -0.00119 D82 -3.14096 -0.00000 -0.00000 0.00000 0.00000 -3.14096 D83 3.13069 0.00000 -0.00001 -0.00000 -0.00001 3.13067 D84 -0.00909 -0.00000 -0.00000 -0.00000 -0.00001 -0.00910 D85 0.00309 -0.00000 -0.00002 -0.00001 -0.00002 0.00306 D86 -3.13509 -0.00000 -0.00004 -0.00002 -0.00006 -3.13516 D87 3.14097 -0.00000 -0.00000 -0.00000 -0.00001 3.14097 D88 0.00279 -0.00000 -0.00002 -0.00002 -0.00004 0.00275 D89 -3.02590 -0.00000 -0.00027 -0.00022 -0.00049 -3.02639 D90 0.11676 -0.00000 -0.00029 -0.00022 -0.00050 0.11625 D91 0.11955 -0.00000 -0.00028 -0.00023 -0.00051 0.11905 D92 -3.02097 -0.00000 -0.00030 -0.00022 -0.00052 -3.02150 D93 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14158 D94 0.00064 -0.00000 0.00000 -0.00001 -0.00001 0.00063 D95 -0.00077 0.00000 -0.00001 0.00001 -0.00000 -0.00077 D96 3.14144 -0.00000 0.00000 -0.00001 -0.00001 3.14144 D97 3.14128 -0.00000 0.00001 -0.00001 0.00000 3.14128 D98 -0.00094 0.00000 0.00000 0.00001 0.00001 -0.00093 D99 -0.00210 -0.00000 0.00000 -0.00001 -0.00001 -0.00211 D100 3.13886 0.00000 -0.00001 0.00001 -0.00000 3.13886 D101 -3.13564 -0.00000 -0.00003 -0.00001 -0.00004 -3.13568 D102 0.01427 -0.00000 -0.00004 -0.00003 -0.00007 0.01419 D103 0.00490 -0.00000 -0.00000 -0.00002 -0.00002 0.00488 D104 -3.12838 -0.00000 -0.00002 -0.00003 -0.00006 -3.12844 D105 3.13644 0.00000 0.00002 0.00001 0.00003 3.13648 D106 -0.00421 0.00000 0.00003 0.00001 0.00005 -0.00416 D107 -0.00412 0.00000 0.00000 0.00002 0.00002 -0.00410 D108 3.13842 0.00000 0.00001 0.00002 0.00003 3.13845 D109 -0.00248 0.00000 -0.00000 0.00002 0.00002 -0.00247 D110 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D111 3.13094 0.00000 0.00002 0.00003 0.00005 3.13099 D112 -0.00639 0.00000 0.00002 0.00001 0.00003 -0.00636 D113 0.00093 -0.00000 0.00001 -0.00002 -0.00001 0.00092 D114 -3.13986 -0.00000 -0.00000 -0.00000 -0.00001 -3.13987 D115 3.14157 -0.00000 -0.00000 -0.00002 -0.00002 3.14155 D116 0.00077 -0.00000 -0.00001 -0.00000 -0.00002 0.00075 D117 -0.00081 -0.00000 0.00001 -0.00001 -0.00000 -0.00081 D118 -3.14138 -0.00000 0.00002 -0.00004 -0.00002 -3.14140 D119 3.13654 0.00000 0.00001 0.00001 0.00002 3.13656 D120 -0.00403 -0.00000 0.00002 -0.00002 -0.00000 -0.00403 D121 0.00158 0.00000 -0.00001 0.00001 -0.00000 0.00158 D122 -3.14104 0.00000 -0.00002 0.00004 0.00002 -3.14102 D123 -3.14081 0.00000 -0.00000 0.00000 -0.00000 -3.14081 D124 -0.00024 0.00000 -0.00001 0.00002 0.00001 -0.00023 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001758 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-1.184030D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7651 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7236 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3665 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3534 -DE/DX = 0.0 ! ! R5 R(4,10) 1.416 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9743 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3604 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4585 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3473 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2955 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3822 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3244 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3238 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3573 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1564 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5732 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5538 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5438 -DE/DX = 0.0 ! ! R19 R(11,14) 1.539 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5117 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0919 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0904 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0879 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3951 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3991 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0889 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0915 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0921 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3849 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3927 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0814 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3727 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4742 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3852 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3842 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0823 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0791 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0781 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4047 -DE/DX = 0.0 ! ! R41 R(24,27) 1.404 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0792 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.083 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3874 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0817 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4038 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0829 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4023 -DE/DX = 0.0 ! ! R50 R(29,48) 1.083 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4292 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2045 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.3994 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.5518 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1188 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3293 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.741 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.9276 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.9832 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1785 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0333 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.3784 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1373 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.1872 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.8557 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.5456 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.4649 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2509 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0371 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.4271 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.8168 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3846 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.1633 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.2987 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.4668 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.3882 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.0479 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.3671 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.7571 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8718 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.517 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7594 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.7376 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8978 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6323 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2364 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2664 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.475 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.227 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.4389 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4588 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.1022 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3585 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.058 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.5812 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3644 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.1409 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4943 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1105 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1079 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7816 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.369 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.4665 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.1644 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4448 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0239 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.5305 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.421 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5001 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0786 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4143 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.398 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1876 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.686 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8118 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5022 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.5246 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8227 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6523 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.0221 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3359 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6403 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9183 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.9493 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1323 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9642 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2543 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.781 -DE/DX = 0.0 ! ! A78 A(27,29,30) 120.047 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1969 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7561 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.5456 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1419 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.3125 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9358 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9541 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.5084 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.5888 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3662 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.4577 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -157.8398 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -38.6415 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 83.357 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 179.8282 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1098 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.155 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 61.5578 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.0688 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.7681 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.5191 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.0081 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1019 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8028 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.9681 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.2673 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.5017 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.4508 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2141 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5905 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2905 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9436 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2604 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9482 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3513 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8877 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.3499 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 73.6074 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -169.3243 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -169.8349 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -44.8775 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 72.1908 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.2204 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -166.8222 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -49.754 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.8909 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.6451 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.6662 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.769 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.695 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.3262 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.8185 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.3546 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.6243 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.131 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.6322 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.2969 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.9399 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.2135 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.5497 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5968 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1788 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.6217 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.2501 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.9743 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.5313 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.7444 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.48 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9629 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.1643 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.0219 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.0712 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.7426 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.5729 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.2409 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.5963 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.4863 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8674 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2152 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.4849 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.0337 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1933 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2579 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9749 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.07 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1054 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8497 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0679 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9639 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.3752 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.5208 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1769 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.6277 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9646 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.16 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -173.3715 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 6.6896 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.8499 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.089 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9991 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0367 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0444 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9914 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9823 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0538 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1202 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8437 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.6588 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.8174 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.281 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.2429 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7048 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2411 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.2361 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.818 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1422 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8978 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.3896 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.366 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0534 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.901 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9986 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0443 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0464 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9877 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7104 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2309 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0904 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9684 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.955 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735635 -1.721449 2.556266 2 9 0 -3.572734 -1.094456 1.769743 3 9 0 -7.066474 -1.197283 -1.359875 4 8 0 -0.922218 0.278471 -1.325599 5 7 0 -2.120178 2.079239 0.691422 6 7 0 1.556206 -1.020751 0.224750 7 7 0 -1.812506 2.802138 -0.419226 8 7 0 -3.436632 3.833199 0.758806 9 7 0 8.693700 0.949447 -1.605184 10 6 0 -1.583591 -0.208594 -0.172110 11 6 0 -0.889818 -1.563963 0.223784 12 6 0 -1.428778 0.826929 0.975982 13 6 0 -3.073820 -0.471714 -0.477708 14 6 0 -0.801529 -2.524990 -0.975056 15 6 0 0.476948 -1.382033 0.843521 16 6 0 -3.989892 -0.901131 0.482877 17 6 0 -3.580080 -0.300753 -1.770760 18 6 0 2.659167 -0.975026 1.056579 19 6 0 -5.327068 -1.151485 0.223473 20 6 0 -4.915627 -0.538621 -2.085829 21 6 0 -3.091630 2.714024 1.376022 22 6 0 2.400645 -1.321539 2.359376 23 6 0 -5.764379 -0.960334 -1.076923 24 6 0 3.962632 -0.570974 0.498916 25 6 0 -2.631072 3.839802 -0.333531 26 6 0 5.142483 -0.636952 1.258368 27 6 0 4.042028 -0.105113 -0.823146 28 6 0 6.359551 -0.246936 0.722492 29 6 0 5.255742 0.286849 -1.369186 30 6 0 6.426110 0.220065 -0.599686 31 6 0 7.679282 0.623014 -1.156236 32 1 0 -1.524125 -2.020614 0.986205 33 1 0 -0.368087 1.045559 1.103228 34 1 0 -1.827054 0.443154 1.912776 35 1 0 -0.156832 -2.111416 -1.749062 36 1 0 -1.790826 -2.706758 -1.398853 37 1 0 -0.387544 -3.482091 -0.650778 38 1 0 -1.072858 1.239311 -1.383785 39 1 0 -2.897552 0.019531 -2.546022 40 1 0 -5.996152 -1.481110 1.006899 41 1 0 -5.291794 -0.402235 -3.091398 42 1 0 -3.503916 2.336073 2.298830 43 1 0 3.076029 -1.361837 3.198742 44 1 0 -2.640538 4.620180 -1.078849 45 1 0 5.117402 -1.003235 2.277202 46 1 0 3.138343 -0.054144 -1.415493 47 1 0 7.261720 -0.304525 1.318615 48 1 0 5.303281 0.645894 -2.389799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424227 0.000000 3 F 8.745503 4.691620 0.000000 4 O 4.670871 4.300152 6.319090 0.000000 5 N 5.106715 3.653086 6.277679 2.957405 0.000000 6 N 2.569101 5.357095 8.768855 3.199086 4.831513 7 N 5.984097 4.803481 6.669660 2.825424 1.360434 8 N 7.175848 5.032127 6.555174 4.827330 2.194076 9 N 9.369213 12.885383 15.907599 9.643353 11.112641 10 C 3.887361 2.917574 5.696516 1.416045 2.503556 11 C 2.847344 3.131847 6.386980 2.407531 3.873679 12 C 3.698136 2.986357 6.429407 2.419645 1.458523 13 C 5.027801 2.384902 4.152825 2.431273 2.963724 14 C 3.934309 4.154507 6.415639 2.827869 5.070987 15 C 1.765111 4.164194 7.860808 3.069206 4.329965 16 C 5.225176 1.366535 3.598444 3.751355 3.524475 17 C 6.274307 3.628385 3.623194 2.756429 3.722636 18 C 2.550722 6.273712 10.023809 4.480217 5.683662 19 C 6.520978 2.339207 2.352578 4.883349 4.576101 20 C 7.408434 4.120406 2.363681 4.146432 4.730840 21 C 5.976149 3.858885 6.211509 4.235212 1.347349 22 C 1.723645 6.006704 10.172247 5.213491 5.897898 23 C 7.485288 3.595108 1.353388 5.004298 5.064213 24 C 3.996223 7.659686 11.202167 5.283198 6.637866 25 C 7.114293 5.445860 6.789580 4.072771 2.100267 26 C 4.720274 8.742187 12.499112 6.655486 7.774662 27 C 4.996519 8.104719 11.174959 5.004331 6.711042 28 C 6.096339 10.023239 13.619749 7.582539 8.793057 29 C 6.314571 9.471160 12.411274 6.178119 7.865300 30 C 6.790510 10.359491 13.588105 7.384328 8.840957 31 C 8.215437 11.752401 14.859081 8.610064 10.077889 32 H 2.767870 2.380861 6.074504 3.315498 4.153429 33 H 3.314492 3.910712 7.481016 2.606662 2.075548 34 H 3.415693 2.330687 6.391620 3.366441 2.062620 35 H 4.414116 5.008451 6.980706 2.544935 5.231852 36 H 4.795498 3.976772 5.487486 3.109893 5.232923 37 H 3.827078 4.658880 7.094453 3.857861 5.977617 38 H 5.249833 4.651945 6.470007 0.974316 2.471606 39 H 6.501107 4.508066 4.501943 2.336327 3.915067 40 H 6.911965 2.569900 2.612999 5.855039 5.272456 41 H 8.364588 5.202406 2.603797 4.761786 5.525087 42 H 5.873973 3.471772 6.209875 4.902589 2.136459 43 H 2.453475 6.805849 11.121081 6.256697 6.717754 44 H 8.051637 6.452947 7.315105 4.675889 3.140225 45 H 4.448999 8.705418 12.716635 7.148423 8.024892 46 H 4.932320 7.501102 10.268795 4.075153 6.053301 47 H 6.791851 10.872576 14.603714 8.620243 9.700294 48 H 7.136614 9.955614 12.548661 6.326481 8.164321 6 7 8 9 10 6 N 0.000000 7 N 5.135894 0.000000 8 N 6.983873 2.255800 0.000000 9 N 7.627199 10.734027 12.690526 0.000000 10 C 3.267327 3.029517 4.542737 10.441143 0.000000 11 C 2.505617 4.508620 5.991817 10.075028 1.573238 12 C 3.590042 2.448530 3.621644 10.447104 1.553831 13 C 4.715086 3.508908 4.493649 11.906529 1.543828 14 C 3.043220 5.450625 7.097649 10.130556 2.573331 15 C 1.295454 4.933905 6.520884 8.885211 2.579590 16 C 5.553390 4.389646 4.774528 12.986845 2.588223 17 C 5.557149 3.818232 4.848592 12.338400 2.559325 18 C 1.382227 6.036624 7.769586 6.870529 4.483089 19 C 6.884516 5.328821 5.357929 14.294749 3.880612 20 C 6.888821 4.854646 5.421456 13.698874 3.856644 21 C 6.072590 2.206090 1.323834 12.283946 3.634913 22 C 2.315205 6.517360 7.950280 7.776738 4.849866 23 C 7.435656 5.496004 5.636157 14.593231 4.343131 24 C 2.463403 6.750785 8.614720 5.396473 5.598409 25 C 6.439717 1.324440 1.357265 11.756774 4.184828 26 C 3.751939 7.938107 9.686746 4.829879 6.889836 27 C 2.848822 6.549109 8.599025 4.833398 5.664110 28 C 4.890670 8.796754 10.611975 3.506802 7.993453 29 C 4.235211 7.562356 9.626126 3.509172 6.960957 30 C 5.092670 8.635651 10.591219 2.585534 8.032552 31 C 6.488540 9.766566 11.727584 1.156355 9.352053 32 H 3.326858 5.031634 6.162510 10.951736 2.151429 33 H 2.957071 2.736746 4.159992 9.458368 2.162600 34 H 4.054491 3.317115 3.926168 11.104893 2.197909 35 H 2.831958 5.352824 7.237744 9.365976 2.853620 36 H 4.084278 5.595361 7.080622 11.105660 2.790818 37 H 3.256211 6.447919 8.049679 10.149799 3.517873 38 H 3.821943 1.979869 4.111737 9.773367 1.955872 39 H 5.347460 3.666536 5.075092 11.666492 2.722864 40 H 7.606695 6.154912 5.903777 15.116956 4.741314 41 H 7.633775 5.432675 6.017026 14.129046 4.723400 42 H 6.416768 3.235106 2.148857 12.881999 4.033427 43 H 3.357205 7.370627 8.680809 7.744544 5.865549 44 H 7.150673 2.103810 2.151762 11.925446 5.025572 45 H 4.110350 8.353156 9.943245 5.628125 7.178710 46 H 2.475456 5.801879 7.941619 5.648467 4.885337 47 H 5.853410 9.747462 11.484288 3.488783 8.970562 48 H 4.863553 7.692007 9.821339 3.493237 7.285417 11 12 13 14 15 11 C 0.000000 12 C 2.563717 0.000000 13 C 2.540662 2.550657 0.000000 14 C 1.539021 3.928785 3.102677 0.000000 15 C 1.511695 2.920419 3.896444 2.499616 0.000000 16 C 3.180713 3.128682 1.395102 3.863696 4.507104 17 C 3.579304 3.666655 1.399111 3.647016 4.946020 18 C 3.692653 4.468202 5.956047 4.301900 2.230051 19 C 4.456380 4.435883 2.455783 4.878882 5.841593 20 C 4.753186 4.837099 2.445973 4.701625 6.194538 21 C 4.947403 2.546809 3.685859 6.182184 5.458570 22 C 3.930225 4.603713 6.224228 4.777097 2.449915 23 C 5.081098 5.119196 2.799449 5.204652 6.543707 24 C 4.960645 5.590083 7.104598 5.356119 3.595353 25 C 5.704669 3.498248 4.336587 6.653523 6.189734 26 C 6.190184 6.738261 8.399339 6.624512 4.742833 27 C 5.248563 5.833976 7.133653 5.416542 4.137402 28 C 7.384891 7.866098 9.512071 7.704042 5.992338 29 C 6.612939 7.104527 8.411406 6.689717 5.524320 30 C 7.575201 8.034319 9.525865 7.740478 6.327883 31 C 8.950799 9.356532 10.829960 9.048034 7.739048 32 H 1.091861 2.849158 2.635088 2.150136 2.105336 33 H 2.802719 1.090438 3.481733 4.154030 2.583551 34 H 2.785610 1.087884 2.847073 4.266282 3.127785 35 H 2.174648 4.204471 3.579634 1.088927 2.766797 36 H 2.179621 4.272922 2.736787 1.091490 3.453395 37 H 2.167107 4.722094 4.038366 1.092054 2.718551 38 H 3.236685 2.421825 2.784319 3.796136 3.772829 39 H 3.769652 3.900474 2.133146 3.651825 4.984037 40 H 5.166699 5.117510 3.429718 5.657026 6.475920 41 H 5.631824 5.742588 3.428646 5.398840 7.051381 42 H 5.133187 2.886805 3.972130 6.453772 5.638219 43 H 4.961771 5.479474 7.220058 5.814548 3.507520 44 H 6.557858 4.481009 5.145531 7.378765 7.031414 45 H 6.373196 6.920631 8.658415 6.922909 4.871626 46 H 4.603571 5.230108 6.296409 4.671366 3.734897 47 H 8.320602 8.770538 10.491812 8.672219 6.886209 48 H 7.075929 7.528736 8.664927 7.023156 6.153076 16 17 18 19 20 16 C 0.000000 17 C 2.367969 0.000000 18 C 6.674172 6.883073 0.000000 19 C 1.384922 2.784363 8.031510 0.000000 20 C 2.754387 1.392671 8.212349 2.424409 0.000000 21 C 3.830656 4.385168 6.839795 4.611693 5.088327 22 C 6.673601 7.339557 1.372656 8.019261 8.596548 23 C 2.363321 2.384873 8.689544 1.385210 1.384238 24 C 7.959391 7.881432 1.474201 9.311895 9.246915 25 C 4.998936 4.484467 7.287085 5.700139 5.240260 26 C 9.169049 9.239684 2.514334 10.533151 10.599948 27 C 8.176250 7.683279 2.490466 9.485265 9.056592 28 C 10.372866 10.247706 3.786102 11.732190 11.623312 29 C 9.503850 8.864440 3.770791 10.798205 10.229942 30 C 10.531957 10.087939 4.285011 11.861532 11.463823 31 C 11.881891 11.313896 5.714179 13.199151 12.682479 32 H 2.754376 3.845222 4.312556 3.974861 4.809988 33 H 4.158354 4.515448 3.639947 5.494767 5.775797 34 H 2.920545 4.146678 4.782310 4.200800 5.147039 35 H 4.597683 3.872673 4.134350 5.616378 5.023268 36 H 3.411318 3.021358 5.369402 4.189967 3.864859 37 H 4.574214 4.644088 4.299173 5.531269 5.588105 38 H 4.071241 2.967779 4.978622 5.137848 4.291944 39 H 3.348888 1.081414 6.696641 3.865737 2.143814 40 H 2.153150 3.866010 8.670245 1.081704 3.408927 41 H 3.836572 2.164335 8.986189 3.398674 1.082253 42 H 3.743441 4.849765 7.105643 4.449051 5.429736 43 H 7.583891 8.374105 2.216362 8.916755 9.616181 44 H 5.894456 5.057377 7.997078 6.498123 5.727413 45 H 9.282932 9.619026 2.744747 10.645503 10.950505 46 H 7.425155 6.732328 2.681188 8.692154 8.096326 47 H 11.298370 11.273371 4.658511 12.664686 12.646454 48 H 9.849295 8.955080 4.636404 11.093425 10.291820 21 22 23 24 25 21 C 0.000000 22 C 6.886060 0.000000 23 C 5.163471 8.866016 0.000000 24 C 7.830909 2.542531 9.861522 0.000000 25 C 2.098109 7.694762 5.780273 7.976519 0.000000 26 C 8.890641 3.032912 11.158755 1.404695 9.110633 27 C 7.979532 3.781835 9.846899 1.403987 7.767390 28 C 9.925683 4.416684 12.277480 2.429034 9.932166 29 C 9.116246 4.963936 11.094321 2.428538 8.711939 30 C 10.035468 5.228476 12.256800 2.810942 9.757351 31 C 11.260426 6.633613 13.536813 4.240120 10.831804 32 H 5.002582 4.216411 4.833264 5.695912 6.108315 33 H 3.205600 3.853172 6.156024 4.661921 3.872101 34 H 2.654074 4.602937 5.139125 6.045488 4.150850 35 H 6.454770 4.903454 5.763796 4.939267 6.598681 36 H 6.227110 5.797546 4.352328 6.423813 6.685684 37 H 7.057750 4.637134 5.954092 5.359145 7.664475 38 H 3.723808 5.712655 5.190663 5.672553 3.208367 39 H 4.762393 7.343860 3.367059 7.528776 4.422737 40 H 5.115824 8.506519 2.160379 10.013181 6.436818 41 H 5.874490 9.472575 2.143110 9.927902 5.716656 42 H 1.079075 6.945907 5.231798 8.212184 3.154739 43 H 7.614129 1.078101 9.828292 2.949676 8.491466 44 H 3.140590 8.516979 6.395352 8.546302 1.079157 45 H 9.056397 2.736574 11.387060 2.163941 9.503146 46 H 7.366673 4.049706 8.955125 2.147447 7.044119 47 H 10.784562 5.074205 13.260767 3.409821 10.852298 48 H 9.430434 5.903452 11.260405 3.409220 8.796775 26 27 28 29 30 26 C 0.000000 27 C 2.413826 0.000000 28 C 1.385831 2.789270 0.000000 29 C 2.787522 1.387406 2.424549 0.000000 30 C 2.415480 2.416511 1.403808 1.402267 0.000000 31 C 3.721985 3.724344 2.455223 2.455993 1.429180 32 H 6.814122 6.158324 8.085037 7.539155 8.410823 33 H 5.763792 4.948139 6.861240 6.189986 7.052835 34 H 7.083031 6.498614 8.301415 7.807797 8.630003 35 H 6.269085 4.744786 7.214438 5.932279 7.077570 36 H 7.708158 6.412657 8.773794 7.656153 8.759166 37 H 6.505449 5.572683 7.607588 6.824053 7.754641 38 H 7.009408 5.318256 7.866768 6.399888 7.608430 39 H 8.918885 7.151335 9.820801 8.242123 9.526758 40 H 11.173408 10.295994 12.420446 11.635144 12.640717 41 H 11.307065 9.610072 12.260657 10.709405 11.996048 42 H 9.202264 8.523344 10.317207 9.715208 10.558613 43 H 2.925874 4.322972 4.261024 5.323089 5.305988 44 H 9.678607 8.188434 10.389188 9.011841 10.089337 45 H 1.082965 3.402236 2.128860 3.870349 3.389051 46 H 3.392016 1.081720 3.870960 2.145180 3.398551 47 H 2.145997 3.872121 1.082861 3.405576 2.157155 48 H 3.870487 2.146898 3.405761 1.082970 2.155592 31 32 33 34 35 31 C 0.000000 32 H 9.812315 0.000000 33 H 8.369222 3.278954 0.000000 34 H 9.991077 2.649614 1.773935 0.000000 35 H 8.320651 3.059317 4.259892 4.767025 0.000000 36 H 10.041374 2.496082 4.729110 4.570574 1.773982 37 H 9.065377 2.471325 4.855568 4.904238 1.771498 38 H 8.776763 4.055566 2.592195 3.474190 3.492836 39 H 10.684808 4.304082 4.557187 4.605030 3.561969 40 H 14.004428 4.504500 6.169964 4.680255 6.487701 41 H 13.154650 5.782848 6.628265 6.144988 5.575930 42 H 11.829454 4.962186 3.595596 2.558134 6.882482 43 H 6.640437 5.146914 4.695601 5.380699 5.957686 44 H 11.067159 7.043506 4.764809 5.201839 7.206411 45 H 4.582184 6.841901 5.972132 7.102838 6.727288 46 H 4.598466 5.601229 4.455149 5.998320 3.898950 47 H 2.675737 8.958043 7.751327 9.138811 8.228634 48 H 2.677234 8.069768 6.672735 8.330362 6.150296 36 37 38 39 40 36 H 0.000000 37 H 1.769168 0.000000 38 H 4.010881 4.826862 0.000000 39 H 3.158083 4.706744 2.483580 0.000000 40 H 4.997462 6.181286 6.111865 4.947372 0.000000 41 H 4.520212 6.284410 4.838393 2.491529 4.296060 42 H 6.483648 7.229315 4.546931 5.404317 4.738272 43 H 6.828833 5.595590 6.706622 8.402032 9.333964 44 H 7.382982 8.420571 3.739101 4.835765 7.268854 45 H 8.008681 6.709860 7.533336 9.410048 11.196121 46 H 5.597619 4.976694 4.405479 6.141299 9.557365 47 H 9.752125 8.513911 8.896717 10.874338 13.313628 48 H 7.908767 7.242234 6.482234 8.226202 11.989116 41 42 43 44 45 41 H 0.000000 42 H 6.304713 0.000000 43 H 10.512239 7.601319 0.000000 44 H 6.025294 4.167887 9.314582 0.000000 45 H 11.727507 9.245462 2.268267 10.152413 0.000000 46 H 8.602153 7.976775 4.796363 7.440302 4.295747 47 H 13.305956 11.128005 4.708800 11.316150 2.450548 48 H 10.669885 10.119618 6.342194 8.978741 4.953289 46 47 48 46 H 0.000000 47 H 4.953814 0.000000 48 H 2.475133 4.300129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2705240 0.0618666 0.0588114 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90313 -24.71851 -24.70934 -19.13590 -14.42563 Alpha occ. eigenvalues -- -14.36387 -14.33247 -14.32644 -14.32184 -10.29062 Alpha occ. eigenvalues -- -10.28592 -10.27755 -10.26038 -10.26027 -10.24484 Alpha occ. eigenvalues -- -10.24124 -10.23509 -10.22915 -10.22389 -10.22064 Alpha occ. eigenvalues -- -10.21723 -10.21713 -10.21340 -10.20832 -10.20816 Alpha occ. eigenvalues -- -10.20644 -10.20617 -10.20216 -10.20114 -10.19632 Alpha occ. eigenvalues -- -10.17284 -7.98942 -5.95200 -5.94841 -5.94579 Alpha occ. eigenvalues -- -1.25551 -1.24834 -1.10760 -1.05125 -0.99057 Alpha occ. eigenvalues -- -0.93038 -0.92377 -0.89830 -0.89083 -0.87016 Alpha occ. eigenvalues -- -0.83959 -0.82209 -0.81267 -0.78924 -0.78358 Alpha occ. eigenvalues -- -0.77795 -0.76221 -0.74306 -0.68899 -0.67162 Alpha occ. eigenvalues -- -0.65807 -0.65432 -0.65393 -0.64184 -0.62424 Alpha occ. eigenvalues -- -0.61823 -0.60440 -0.58674 -0.57372 -0.56389 Alpha occ. eigenvalues -- -0.55837 -0.55229 -0.54047 -0.53191 -0.51811 Alpha occ. eigenvalues -- -0.51401 -0.50448 -0.49538 -0.49110 -0.48760 Alpha occ. eigenvalues -- -0.48105 -0.47436 -0.47013 -0.46475 -0.45819 Alpha occ. eigenvalues -- -0.45603 -0.45236 -0.44913 -0.44554 -0.44139 Alpha occ. eigenvalues -- -0.42987 -0.41857 -0.41543 -0.41119 -0.40540 Alpha occ. eigenvalues -- -0.39676 -0.38942 -0.38706 -0.38374 -0.38087 Alpha occ. eigenvalues -- -0.37727 -0.37714 -0.37305 -0.36579 -0.36309 Alpha occ. eigenvalues -- -0.34641 -0.34289 -0.31956 -0.31148 -0.30829 Alpha occ. eigenvalues -- -0.30553 -0.29831 -0.29277 -0.28925 -0.28445 Alpha occ. eigenvalues -- -0.28350 -0.27104 -0.24404 Alpha virt. eigenvalues -- -0.08076 -0.05115 -0.04261 -0.03559 -0.03011 Alpha virt. eigenvalues -- -0.02779 -0.01852 -0.01469 -0.00368 -0.00153 Alpha virt. eigenvalues -- 0.00329 0.00523 0.00886 0.01257 0.01473 Alpha virt. eigenvalues -- 0.01807 0.01903 0.02112 0.02132 0.02291 Alpha virt. eigenvalues -- 0.02773 0.03049 0.03784 0.04199 0.04224 Alpha virt. eigenvalues -- 0.04623 0.04771 0.04905 0.05044 0.05840 Alpha virt. eigenvalues -- 0.06148 0.06391 0.06491 0.07101 0.07220 Alpha virt. eigenvalues -- 0.07640 0.07805 0.07902 0.08364 0.08647 Alpha virt. eigenvalues -- 0.08788 0.08942 0.09216 0.09579 0.09993 Alpha virt. eigenvalues -- 0.10145 0.10253 0.10461 0.10754 0.10945 Alpha virt. eigenvalues -- 0.11012 0.11412 0.11546 0.11692 0.11859 Alpha virt. eigenvalues -- 0.12066 0.12187 0.12267 0.12482 0.12670 Alpha virt. eigenvalues -- 0.12730 0.12916 0.13074 0.13188 0.13518 Alpha virt. eigenvalues -- 0.13687 0.13818 0.14038 0.14178 0.14325 Alpha virt. eigenvalues -- 0.14586 0.14807 0.15022 0.15301 0.15602 Alpha virt. eigenvalues -- 0.15749 0.15953 0.16056 0.16347 0.16430 Alpha virt. eigenvalues -- 0.16516 0.16921 0.17135 0.17313 0.17428 Alpha virt. eigenvalues -- 0.17576 0.17919 0.18090 0.18249 0.18740 Alpha virt. eigenvalues -- 0.18993 0.19184 0.19290 0.19455 0.19569 Alpha virt. eigenvalues -- 0.20136 0.20230 0.20550 0.20725 0.21063 Alpha virt. eigenvalues -- 0.21337 0.21378 0.21982 0.22281 0.22363 Alpha virt. eigenvalues -- 0.22562 0.22628 0.22938 0.23147 0.23587 Alpha virt. eigenvalues -- 0.23763 0.23894 0.24145 0.24286 0.24468 Alpha virt. eigenvalues -- 0.24669 0.25203 0.25446 0.25564 0.25643 Alpha virt. eigenvalues -- 0.25851 0.25925 0.26193 0.26524 0.26580 Alpha virt. eigenvalues -- 0.26849 0.27097 0.27481 0.27555 0.27805 Alpha virt. eigenvalues -- 0.27890 0.28032 0.28292 0.28617 0.28976 Alpha virt. eigenvalues -- 0.29057 0.29332 0.29441 0.29701 0.30298 Alpha virt. eigenvalues -- 0.30407 0.30619 0.30843 0.30998 0.31041 Alpha virt. eigenvalues -- 0.31607 0.31816 0.32269 0.32381 0.32862 Alpha virt. eigenvalues -- 0.32901 0.33237 0.33426 0.34036 0.34270 Alpha virt. eigenvalues -- 0.34534 0.34627 0.34951 0.35547 0.35682 Alpha virt. eigenvalues -- 0.36087 0.36289 0.36511 0.36711 0.37367 Alpha virt. eigenvalues -- 0.37808 0.37857 0.38357 0.38760 0.39087 Alpha virt. eigenvalues -- 0.39694 0.39968 0.40274 0.40680 0.40979 Alpha virt. eigenvalues -- 0.41306 0.41426 0.41626 0.42367 0.42912 Alpha virt. eigenvalues -- 0.43259 0.43691 0.43854 0.44052 0.44738 Alpha virt. eigenvalues -- 0.44816 0.45398 0.46360 0.46508 0.46962 Alpha virt. eigenvalues -- 0.47351 0.47683 0.47962 0.49209 0.49615 Alpha virt. eigenvalues -- 0.50240 0.50692 0.51215 0.52583 0.53563 Alpha virt. eigenvalues -- 0.54076 0.54142 0.54981 0.55488 0.55672 Alpha virt. eigenvalues -- 0.56298 0.56819 0.57233 0.57772 0.58083 Alpha virt. eigenvalues -- 0.58438 0.58774 0.59259 0.59561 0.59808 Alpha virt. eigenvalues -- 0.60105 0.60599 0.61529 0.61793 0.62321 Alpha virt. eigenvalues -- 0.62749 0.63045 0.63302 0.63608 0.64007 Alpha virt. eigenvalues -- 0.64104 0.64519 0.65084 0.65339 0.65607 Alpha virt. eigenvalues -- 0.66338 0.66967 0.67657 0.67978 0.68512 Alpha virt. eigenvalues -- 0.68904 0.68935 0.69658 0.70004 0.70177 Alpha virt. eigenvalues -- 0.70466 0.71128 0.71812 0.71976 0.72225 Alpha virt. eigenvalues -- 0.72620 0.72985 0.73742 0.73971 0.74725 Alpha virt. eigenvalues -- 0.75249 0.75596 0.76158 0.76307 0.76662 Alpha virt. eigenvalues -- 0.76930 0.77256 0.77934 0.78296 0.78538 Alpha virt. eigenvalues -- 0.79118 0.79843 0.80178 0.80469 0.81131 Alpha virt. eigenvalues -- 0.81955 0.82191 0.82693 0.83164 0.84218 Alpha virt. eigenvalues -- 0.84418 0.85911 0.86189 0.86967 0.87568 Alpha virt. eigenvalues -- 0.87661 0.88294 0.88885 0.89085 0.89425 Alpha virt. eigenvalues -- 0.89814 0.90000 0.90214 0.90605 0.91097 Alpha virt. eigenvalues -- 0.91654 0.91862 0.92463 0.92995 0.93594 Alpha virt. eigenvalues -- 0.93988 0.94356 0.94733 0.95330 0.95556 Alpha virt. eigenvalues -- 0.96245 0.96798 0.97298 0.97537 0.98083 Alpha virt. eigenvalues -- 0.98679 0.98999 0.99251 1.00404 1.00909 Alpha virt. eigenvalues -- 1.01220 1.01278 1.02378 1.02944 1.03247 Alpha virt. eigenvalues -- 1.03683 1.04546 1.05124 1.05667 1.05818 Alpha virt. eigenvalues -- 1.05949 1.06341 1.07082 1.07799 1.08521 Alpha virt. eigenvalues -- 1.09136 1.10155 1.10409 1.11335 1.12343 Alpha virt. eigenvalues -- 1.13197 1.13697 1.14286 1.15576 1.16142 Alpha virt. eigenvalues -- 1.17334 1.17658 1.18076 1.18897 1.20769 Alpha virt. eigenvalues -- 1.21185 1.23364 1.23623 1.25010 1.27085 Alpha virt. eigenvalues -- 1.27727 1.27952 1.29151 1.29468 1.30169 Alpha virt. eigenvalues -- 1.30610 1.31658 1.32329 1.33368 1.34282 Alpha virt. eigenvalues -- 1.35160 1.36470 1.37244 1.37631 1.38886 Alpha virt. eigenvalues -- 1.39557 1.41215 1.42984 1.43872 1.44107 Alpha virt. eigenvalues -- 1.44842 1.45382 1.46514 1.47276 1.48202 Alpha virt. eigenvalues -- 1.48879 1.49439 1.49865 1.50283 1.50578 Alpha virt. eigenvalues -- 1.51364 1.51644 1.51949 1.52304 1.52728 Alpha virt. eigenvalues -- 1.53628 1.54618 1.54800 1.55190 1.55632 Alpha virt. eigenvalues -- 1.56308 1.57178 1.57827 1.58728 1.59218 Alpha virt. eigenvalues -- 1.59784 1.60266 1.60941 1.61380 1.61617 Alpha virt. eigenvalues -- 1.62422 1.63115 1.64505 1.65027 1.66432 Alpha virt. eigenvalues -- 1.66850 1.67580 1.67911 1.68021 1.68526 Alpha virt. eigenvalues -- 1.69254 1.69540 1.70608 1.71511 1.72130 Alpha virt. eigenvalues -- 1.72961 1.73609 1.73887 1.74309 1.74965 Alpha virt. eigenvalues -- 1.75251 1.75694 1.75992 1.77265 1.77973 Alpha virt. eigenvalues -- 1.78469 1.79025 1.79901 1.80955 1.81707 Alpha virt. eigenvalues -- 1.82581 1.83214 1.84197 1.85612 1.87405 Alpha virt. eigenvalues -- 1.87829 1.88725 1.88869 1.89931 1.90366 Alpha virt. eigenvalues -- 1.91169 1.91792 1.92649 1.93149 1.93843 Alpha virt. eigenvalues -- 1.94840 1.95122 1.95428 1.95717 1.96513 Alpha virt. eigenvalues -- 1.97038 1.97885 1.98510 1.98907 1.99030 Alpha virt. eigenvalues -- 1.99665 2.00754 2.01216 2.02824 2.04567 Alpha virt. eigenvalues -- 2.05080 2.05968 2.06701 2.07512 2.08440 Alpha virt. eigenvalues -- 2.08693 2.08866 2.09838 2.10331 2.11401 Alpha virt. eigenvalues -- 2.11767 2.12236 2.13453 2.13907 2.14974 Alpha virt. eigenvalues -- 2.16118 2.16953 2.19144 2.20597 2.20847 Alpha virt. eigenvalues -- 2.22240 2.23629 2.24552 2.26802 2.27738 Alpha virt. eigenvalues -- 2.28461 2.30868 2.31303 2.31923 2.33418 Alpha virt. eigenvalues -- 2.33911 2.34843 2.35382 2.36056 2.37915 Alpha virt. eigenvalues -- 2.39421 2.40811 2.43159 2.43189 2.44160 Alpha virt. eigenvalues -- 2.44658 2.45506 2.45991 2.46599 2.46935 Alpha virt. eigenvalues -- 2.49053 2.51414 2.52441 2.54617 2.55442 Alpha virt. eigenvalues -- 2.57810 2.58954 2.59740 2.60397 2.60728 Alpha virt. eigenvalues -- 2.61863 2.62285 2.62804 2.63506 2.63966 Alpha virt. eigenvalues -- 2.65274 2.66024 2.66906 2.68379 2.69123 Alpha virt. eigenvalues -- 2.69699 2.70717 2.70800 2.71122 2.71930 Alpha virt. eigenvalues -- 2.72230 2.73259 2.73913 2.74718 2.75487 Alpha virt. eigenvalues -- 2.76077 2.76411 2.77542 2.78607 2.78961 Alpha virt. eigenvalues -- 2.79533 2.80291 2.80698 2.81658 2.81932 Alpha virt. eigenvalues -- 2.82272 2.83853 2.84680 2.85175 2.85759 Alpha virt. eigenvalues -- 2.86128 2.87027 2.88426 2.89465 2.90232 Alpha virt. eigenvalues -- 2.90980 2.91345 2.92347 2.93324 2.95038 Alpha virt. eigenvalues -- 2.95242 2.95725 2.97643 2.98058 2.98460 Alpha virt. eigenvalues -- 2.98606 3.01108 3.02614 3.03483 3.05357 Alpha virt. eigenvalues -- 3.06167 3.07654 3.08135 3.09185 3.09911 Alpha virt. eigenvalues -- 3.11389 3.12773 3.13817 3.14238 3.14812 Alpha virt. eigenvalues -- 3.16760 3.18513 3.19966 3.20213 3.20373 Alpha virt. eigenvalues -- 3.22357 3.25259 3.25791 3.27195 3.29463 Alpha virt. eigenvalues -- 3.33114 3.35242 3.36884 3.38932 3.42554 Alpha virt. eigenvalues -- 3.43226 3.47046 3.49773 3.51629 3.53277 Alpha virt. eigenvalues -- 3.54533 3.55834 3.57248 3.57641 3.61250 Alpha virt. eigenvalues -- 3.63147 3.67101 3.68522 3.70880 3.73890 Alpha virt. eigenvalues -- 3.77123 3.77591 3.78326 3.81202 3.81793 Alpha virt. eigenvalues -- 3.82644 3.84104 3.84365 3.88728 3.90584 Alpha virt. eigenvalues -- 3.91652 3.92491 3.93766 3.94587 3.96780 Alpha virt. eigenvalues -- 3.98091 3.98972 4.00188 4.01279 4.03164 Alpha virt. eigenvalues -- 4.05449 4.06305 4.07380 4.09884 4.11004 Alpha virt. eigenvalues -- 4.12188 4.15387 4.16209 4.18951 4.20331 Alpha virt. eigenvalues -- 4.23708 4.27559 4.33068 4.46608 4.47846 Alpha virt. eigenvalues -- 4.58668 4.61639 4.66227 4.80238 4.81026 Alpha virt. eigenvalues -- 4.82469 4.85683 4.87106 5.07422 5.09226 Alpha virt. eigenvalues -- 5.23832 5.42543 5.49956 5.71776 6.32037 Alpha virt. eigenvalues -- 6.38555 6.42971 6.51288 6.70580 6.79551 Alpha virt. eigenvalues -- 8.06101 17.30896 17.51181 17.54096 23.55176 Alpha virt. eigenvalues -- 23.58637 23.75387 23.76916 23.85420 23.86391 Alpha virt. eigenvalues -- 23.88453 23.89544 23.92315 23.92904 23.93830 Alpha virt. eigenvalues -- 23.93979 23.97023 24.00512 24.00916 24.05515 Alpha virt. eigenvalues -- 24.08003 24.08126 24.09412 24.16069 24.16445 Alpha virt. eigenvalues -- 24.45773 35.47855 35.52490 35.65895 35.67760 Alpha virt. eigenvalues -- 35.88926 50.00639 66.78594 66.82193 189.25047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.027673 -0.006372 0.000016 0.004689 -0.061280 0.494929 2 F -0.006372 8.996256 -0.000778 0.000062 0.013055 -0.000469 3 F 0.000016 -0.000778 9.151300 0.000001 -0.000017 0.000000 4 O 0.004689 0.000062 0.000001 7.833884 0.028523 0.010614 5 N -0.061280 0.013055 -0.000017 0.028523 7.977295 -0.018697 6 N 0.494929 -0.000469 0.000000 0.010614 -0.018697 7.033327 7 N -0.014125 -0.003633 -0.000064 0.067594 0.206419 -0.004005 8 N -0.000086 0.000005 0.000029 -0.000733 0.058469 -0.000484 9 N 0.000034 -0.000000 0.000000 -0.000000 -0.000000 0.000002 10 C -0.600152 -0.074266 0.002784 0.643523 -0.713212 -0.210270 11 C 0.283510 -0.051291 0.001435 -0.081108 -0.178668 -0.320990 12 C 0.505724 -0.111040 0.001037 -0.208553 -1.225240 0.108472 13 C -0.158104 -0.364172 0.002362 -0.433150 0.015574 -0.060863 14 C 0.042385 0.007830 -0.000250 -0.040152 -0.062406 0.199546 15 C -3.931549 -0.001426 -0.000026 -0.166772 0.049215 -0.655999 16 C -0.107069 0.703148 -0.025712 -0.043414 0.605590 -0.039710 17 C 0.067749 0.064867 -0.057792 0.120079 0.446349 0.004684 18 C 3.847462 0.005281 0.000001 -0.021441 -0.000830 0.705146 19 C -0.076588 -0.077286 -0.225697 0.066589 0.048507 -0.004203 20 C 0.026156 0.003979 -0.215031 0.146559 -0.060296 0.004700 21 C 0.005556 -0.003729 -0.000612 -0.014694 -0.113944 0.006641 22 C -4.465099 -0.001801 -0.000001 -0.005755 -0.002682 -0.575745 23 C -0.009475 0.057152 0.578130 0.007088 0.104965 -0.001674 24 C 0.292448 0.000416 0.000000 -0.004859 -0.006166 -0.449070 25 C -0.001759 -0.000406 0.000103 0.003107 -0.214740 0.002089 26 C -0.649652 0.000099 -0.000000 -0.001270 -0.002136 -0.304980 27 C 0.948947 -0.000218 0.000000 0.002871 0.007155 0.604728 28 C -0.227874 0.000004 -0.000000 -0.000398 -0.000456 -0.067661 29 C 0.241542 -0.000021 -0.000000 0.006274 0.004723 0.186348 30 C -0.012589 0.000001 0.000000 0.000701 0.000453 0.009152 31 C -0.015659 0.000000 -0.000000 0.000068 0.000036 -0.002206 32 H -0.113540 0.002158 0.000034 0.018964 -0.007145 -0.011406 33 H -0.057855 0.001410 0.000003 0.009043 0.141203 -0.022268 34 H -0.089874 -0.027986 -0.000229 0.003601 -0.046460 -0.014918 35 H 0.015304 0.000369 0.000014 -0.007231 -0.002569 -0.013771 36 H -0.013436 0.001281 -0.000605 0.005733 0.008903 0.033926 37 H 0.021692 -0.000823 -0.000001 -0.001611 -0.001451 -0.008174 38 H -0.001656 -0.000410 -0.000096 0.187044 -0.031608 -0.011904 39 H -0.000191 0.001005 0.001070 0.019949 0.001813 0.002692 40 H 0.001244 -0.014729 -0.018293 -0.000125 -0.001156 -0.000153 41 H -0.000159 0.000577 -0.023726 -0.000058 -0.002483 -0.000058 42 H 0.004640 0.000176 -0.000100 0.000034 -0.135521 0.000144 43 H -0.145318 -0.000052 -0.000000 -0.000288 -0.000849 -0.008813 44 H -0.000016 0.000028 0.000002 -0.001008 -0.003012 0.000108 45 H 0.050091 0.000001 -0.000000 0.000017 -0.000116 0.001830 46 H 0.014314 -0.000029 0.000000 0.001978 -0.001408 0.035590 47 H -0.002959 -0.000000 0.000000 -0.000002 0.000004 -0.000101 48 H -0.000716 0.000000 -0.000000 -0.000142 -0.000057 -0.001493 7 8 9 10 11 12 1 S -0.014125 -0.000086 0.000034 -0.600152 0.283510 0.505724 2 F -0.003633 0.000005 -0.000000 -0.074266 -0.051291 -0.111040 3 F -0.000064 0.000029 0.000000 0.002784 0.001435 0.001037 4 O 0.067594 -0.000733 -0.000000 0.643523 -0.081108 -0.208553 5 N 0.206419 0.058469 -0.000000 -0.713212 -0.178668 -1.225240 6 N -0.004005 -0.000484 0.000002 -0.210270 -0.320990 0.108472 7 N 6.981739 -0.030145 -0.000000 -0.063180 -0.107059 -0.476978 8 N -0.030145 6.614814 -0.000000 0.001867 -0.002077 -0.007912 9 N -0.000000 -0.000000 6.958301 -0.000004 0.000037 0.000001 10 C -0.063180 0.001867 -0.000004 31.836146 -6.243366 -7.267280 11 C -0.107059 -0.002077 0.000037 -6.243366 14.382811 1.634795 12 C -0.476978 -0.007912 0.000001 -7.267280 1.634795 18.741570 13 C 0.182706 0.003104 -0.000000 5.836807 -5.362549 -3.318863 14 C -0.047916 0.001532 0.000002 1.243108 -0.970726 -0.437350 15 C -0.124487 0.006375 -0.000223 -7.480338 2.040452 2.101727 16 C 0.022451 0.005666 0.000000 -9.599359 0.561855 0.497308 17 C 0.286962 0.020985 -0.000000 1.684855 -1.252691 -3.420814 18 C 0.036811 -0.003211 -0.006231 -3.060023 1.232295 0.506732 19 C -0.010958 -0.015697 -0.000000 -0.805582 0.679082 0.115026 20 C 0.027550 0.013675 -0.000000 1.426805 0.406160 0.251877 21 C -0.111026 0.298422 0.000000 -0.331514 0.144567 -0.231992 22 C 0.012184 0.000399 0.000125 1.099102 -1.072078 -0.288856 23 C 0.042608 0.002347 0.000000 -1.554254 -0.316396 -0.563061 24 C 0.008285 -0.000313 0.051260 -0.192398 0.254187 -0.006613 25 C 0.314624 0.310974 -0.000000 0.113798 -0.009209 -0.184114 26 C 0.005396 -0.000102 0.018909 0.021290 -0.033157 -0.025763 27 C -0.009851 0.000069 0.013655 -0.124110 0.005540 0.106339 28 C 0.000501 -0.000008 -0.011431 0.037262 -0.003480 -0.008450 29 C -0.003657 0.000057 0.034796 0.053624 -0.030466 -0.000828 30 C -0.000165 -0.000001 1.042727 -0.002586 -0.021496 0.007053 31 C 0.000017 0.000000 -0.905625 0.003748 -0.008971 -0.001066 32 H 0.012600 -0.000144 0.000001 -0.854934 0.727867 0.208191 33 H -0.008085 0.013792 0.000001 0.039296 -0.072719 0.064211 34 H 0.019310 0.003560 -0.000000 0.027110 0.005105 0.248221 35 H 0.003150 -0.000010 0.000003 -0.004621 0.025298 0.008029 36 H 0.002073 -0.000086 0.000000 0.145683 -0.305568 -0.116809 37 H -0.002523 0.000019 -0.000001 -0.188797 0.037755 0.021520 38 H 0.014158 0.006192 0.000000 0.141673 -0.081120 -0.140118 39 H -0.017125 -0.000893 -0.000000 -0.058827 0.065198 0.002287 40 H -0.001873 0.000296 -0.000000 0.022215 0.000286 0.007473 41 H -0.000762 0.000233 -0.000000 0.046954 0.008200 0.026214 42 H 0.004157 -0.063966 0.000000 -0.022775 0.006198 0.053636 43 H 0.000025 0.000012 0.000004 0.011674 -0.020279 -0.003315 44 H -0.071745 -0.073034 -0.000000 0.021214 0.002305 -0.012557 45 H 0.000062 -0.000004 -0.000518 0.002555 0.000559 -0.001023 46 H -0.002028 -0.000046 -0.000992 0.013839 -0.008697 0.003881 47 H -0.000003 0.000000 0.001318 0.000040 0.000063 0.000019 48 H 0.000044 0.000000 0.002299 0.000658 0.000890 -0.000685 13 14 15 16 17 18 1 S -0.158104 0.042385 -3.931549 -0.107069 0.067749 3.847462 2 F -0.364172 0.007830 -0.001426 0.703148 0.064867 0.005281 3 F 0.002362 -0.000250 -0.000026 -0.025712 -0.057792 0.000001 4 O -0.433150 -0.040152 -0.166772 -0.043414 0.120079 -0.021441 5 N 0.015574 -0.062406 0.049215 0.605590 0.446349 -0.000830 6 N -0.060863 0.199546 -0.655999 -0.039710 0.004684 0.705146 7 N 0.182706 -0.047916 -0.124487 0.022451 0.286962 0.036811 8 N 0.003104 0.001532 0.006375 0.005666 0.020985 -0.003211 9 N -0.000000 0.000002 -0.000223 0.000000 -0.000000 -0.006231 10 C 5.836807 1.243108 -7.480338 -9.599359 1.684855 -3.060023 11 C -5.362549 -0.970726 2.040452 0.561855 -1.252691 1.232295 12 C -3.318863 -0.437350 2.101727 0.497308 -3.420814 0.506732 13 C 22.696342 0.583538 -2.678123 -3.232845 0.200567 -0.940997 14 C 0.583538 7.507788 -0.919919 -0.626564 0.198932 -0.451753 15 C -2.678123 -0.919919 22.405590 2.164472 -1.578794 -7.060253 16 C -3.232845 -0.626564 2.164472 33.481778 -4.840257 0.391690 17 C 0.200567 0.198932 -1.578794 -4.840257 13.775086 -0.048310 18 C -0.940997 -0.451753 -7.060253 0.391690 -0.048310 17.516041 19 C -3.995172 -0.204503 0.358844 -11.799243 1.934352 0.070796 20 C -3.238507 0.105134 0.006140 -4.485540 -0.543282 -0.001551 21 C -0.180307 -0.012234 0.057829 0.099540 -0.147770 0.053166 22 C 0.376089 -0.102245 2.902568 -0.003054 -0.045984 -7.495895 23 C -0.370574 -0.056818 0.031875 3.736201 -1.337910 0.003437 24 C -0.068432 -0.087504 -0.737472 -0.003104 0.001438 1.548778 25 C 0.082877 -0.000738 -0.018598 -0.035453 0.000459 0.006115 26 C -0.017899 -0.067831 -1.125435 0.006845 0.001076 -0.470955 27 C -0.004462 0.049596 -0.604559 -0.008428 0.013010 0.616420 28 C -0.001124 -0.009669 0.055063 -0.000501 0.000351 -0.151262 29 C 0.008394 0.025634 -0.005724 -0.001325 0.008350 -0.410483 30 C 0.000978 -0.006035 -0.007705 -0.000618 0.000544 -0.445884 31 C 0.000300 -0.000554 0.062637 -0.000100 0.000213 0.320247 32 H -0.633715 -0.283899 0.282480 0.016593 -0.061646 0.302317 33 H -0.014499 -0.034522 0.005148 0.039255 0.086072 -0.066982 34 H 0.092092 0.005697 0.167230 0.029420 -0.069474 -0.101245 35 H -0.054564 0.386350 -0.011670 0.007876 0.009380 0.025163 36 H 0.214738 0.510342 -0.173112 0.043812 0.071205 0.005465 37 H -0.040782 0.414560 0.126528 0.000074 -0.024867 -0.010247 38 H 0.113926 0.023129 0.047043 0.015537 0.020326 -0.052380 39 H -0.113506 0.001699 0.025529 0.053829 0.343192 0.006749 40 H 0.051001 0.006117 -0.009002 -0.282441 0.047223 -0.000835 41 H -0.001047 -0.000133 0.005189 -0.017963 -0.015646 -0.000270 42 H -0.023465 -0.000673 -0.000129 0.019317 -0.007447 0.003868 43 H 0.005671 0.003338 0.171093 0.000136 -0.001727 -0.182306 44 H 0.001510 0.000514 -0.000150 -0.002535 -0.005406 0.000381 45 H -0.000166 -0.000276 -0.055925 0.000077 0.000106 0.014392 46 H -0.005051 -0.000068 -0.004788 -0.006415 0.005592 -0.048599 47 H 0.000016 -0.000004 0.003770 -0.000002 -0.000003 -0.008579 48 H 0.000133 0.000790 -0.003312 0.000089 -0.000244 0.002270 19 20 21 22 23 24 1 S -0.076588 0.026156 0.005556 -4.465099 -0.009475 0.292448 2 F -0.077286 0.003979 -0.003729 -0.001801 0.057152 0.000416 3 F -0.225697 -0.215031 -0.000612 -0.000001 0.578130 0.000000 4 O 0.066589 0.146559 -0.014694 -0.005755 0.007088 -0.004859 5 N 0.048507 -0.060296 -0.113944 -0.002682 0.104965 -0.006166 6 N -0.004203 0.004700 0.006641 -0.575745 -0.001674 -0.449070 7 N -0.010958 0.027550 -0.111026 0.012184 0.042608 0.008285 8 N -0.015697 0.013675 0.298422 0.000399 0.002347 -0.000313 9 N -0.000000 -0.000000 0.000000 0.000125 0.000000 0.051260 10 C -0.805582 1.426805 -0.331514 1.099102 -1.554254 -0.192398 11 C 0.679082 0.406160 0.144567 -1.072078 -0.316396 0.254187 12 C 0.115026 0.251877 -0.231992 -0.288856 -0.563061 -0.006613 13 C -3.995172 -3.238507 -0.180307 0.376089 -0.370574 -0.068432 14 C -0.204503 0.105134 -0.012234 -0.102245 -0.056818 -0.087504 15 C 0.358844 0.006140 0.057829 2.902568 0.031875 -0.737472 16 C -11.799243 -4.485540 0.099540 -0.003054 3.736201 -0.003104 17 C 1.934352 -0.543282 -0.147770 -0.045984 -1.337910 0.001438 18 C 0.070796 -0.001551 0.053166 -7.495895 0.003437 1.548778 19 C 21.234974 0.194246 0.137890 -0.034503 -3.010702 0.003120 20 C 0.194246 12.963798 -0.043678 -0.011470 -1.172804 -0.001285 21 C 0.137890 -0.043678 5.980818 -0.021598 0.029435 0.000893 22 C -0.034503 -0.011470 -0.021598 17.592020 0.003426 -1.225084 23 C -3.010702 -1.172804 0.029435 0.003426 11.036423 -0.000325 24 C 0.003120 -0.001285 0.000893 -1.225084 -0.000325 10.877427 25 C 0.006316 -0.035635 -0.054289 0.002440 0.015082 0.001792 26 C 0.000513 -0.000493 0.000650 2.041642 0.000104 0.571210 27 C 0.000488 0.004795 0.003602 -2.489229 -0.000463 0.627863 28 C -0.000032 -0.000032 -0.000121 -0.237780 0.000008 -1.997156 29 C 0.000455 0.000757 0.000037 -0.305222 -0.000100 -2.896529 30 C -0.000032 0.000094 -0.000006 -0.054591 -0.000005 0.645627 31 C 0.000001 0.000012 -0.000022 -0.027565 -0.000001 -2.223510 32 H 0.413505 0.042084 -0.000431 -0.015239 -0.008640 0.031280 33 H -0.015158 0.011584 -0.029208 0.030255 0.013012 0.013719 34 H -0.038024 -0.002556 0.004801 0.050784 -0.001776 0.000787 35 H -0.007328 0.004570 -0.000105 -0.000573 0.002067 0.012711 36 H -0.048747 -0.060191 -0.002135 -0.000705 0.045450 -0.001814 37 H 0.017665 0.002343 0.000756 -0.018129 -0.006001 -0.005272 38 H -0.025106 0.027556 -0.001794 0.009978 0.014237 -0.008979 39 H 0.109034 -0.156633 0.009848 -0.001276 0.019866 -0.000750 40 H 0.771303 -0.045066 -0.001463 -0.000333 -0.284409 -0.000027 41 H -0.080327 0.564716 -0.000318 0.000071 -0.220795 -0.000007 42 H 0.008484 -0.002137 0.454741 -0.001451 0.006076 -0.000187 43 H -0.000620 -0.000161 -0.000682 0.565588 0.000067 -0.036803 44 H 0.000171 -0.002768 0.030719 -0.000051 -0.000286 0.000160 45 H 0.000020 -0.000009 0.000040 -0.078488 -0.000002 -0.027177 46 H 0.000185 0.001268 0.000267 0.019306 -0.000170 -0.225605 47 H 0.000000 0.000000 -0.000002 0.021551 -0.000000 0.042326 48 H -0.000000 -0.000052 -0.000012 -0.000557 0.000001 0.091711 25 26 27 28 29 30 1 S -0.001759 -0.649652 0.948947 -0.227874 0.241542 -0.012589 2 F -0.000406 0.000099 -0.000218 0.000004 -0.000021 0.000001 3 F 0.000103 -0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O 0.003107 -0.001270 0.002871 -0.000398 0.006274 0.000701 5 N -0.214740 -0.002136 0.007155 -0.000456 0.004723 0.000453 6 N 0.002089 -0.304980 0.604728 -0.067661 0.186348 0.009152 7 N 0.314624 0.005396 -0.009851 0.000501 -0.003657 -0.000165 8 N 0.310974 -0.000102 0.000069 -0.000008 0.000057 -0.000001 9 N -0.000000 0.018909 0.013655 -0.011431 0.034796 1.042727 10 C 0.113798 0.021290 -0.124110 0.037262 0.053624 -0.002586 11 C -0.009209 -0.033157 0.005540 -0.003480 -0.030466 -0.021496 12 C -0.184114 -0.025763 0.106339 -0.008450 -0.000828 0.007053 13 C 0.082877 -0.017899 -0.004462 -0.001124 0.008394 0.000978 14 C -0.000738 -0.067831 0.049596 -0.009669 0.025634 -0.006035 15 C -0.018598 -1.125435 -0.604559 0.055063 -0.005724 -0.007705 16 C -0.035453 0.006845 -0.008428 -0.000501 -0.001325 -0.000618 17 C 0.000459 0.001076 0.013010 0.000351 0.008350 0.000544 18 C 0.006115 -0.470955 0.616420 -0.151262 -0.410483 -0.445884 19 C 0.006316 0.000513 0.000488 -0.000032 0.000455 -0.000032 20 C -0.035635 -0.000493 0.004795 -0.000032 0.000757 0.000094 21 C -0.054289 0.000650 0.003602 -0.000121 0.000037 -0.000006 22 C 0.002440 2.041642 -2.489229 -0.237780 -0.305222 -0.054591 23 C 0.015082 0.000104 -0.000463 0.000008 -0.000100 -0.000005 24 C 0.001792 0.571210 0.627863 -1.997156 -2.896529 0.645627 25 C 5.353081 0.000561 -0.001833 0.000076 -0.000689 -0.000068 26 C 0.000561 8.883724 -1.773977 0.851985 -0.911800 -0.070472 27 C -0.001833 -1.773977 9.615245 -0.419498 -0.372250 -0.406491 28 C 0.000076 0.851985 -0.419498 10.569237 -2.409294 -0.266941 29 C -0.000689 -0.911800 -0.372250 -2.409294 12.614700 0.860163 30 C -0.000068 -0.070472 -0.406491 -0.266941 0.860163 14.866977 31 C 0.000004 -0.832378 -0.513776 0.671748 -0.381364 -12.100835 32 H -0.001415 0.029727 -0.040257 0.002038 -0.011037 -0.002149 33 H -0.009302 -0.001726 -0.023757 0.000857 -0.010292 0.000226 34 H -0.013611 -0.002839 -0.001279 0.000035 -0.000712 0.000472 35 H -0.000005 0.005593 -0.008126 0.001354 -0.015984 -0.000068 36 H 0.001012 -0.000270 0.001799 -0.000184 0.000910 -0.000175 37 H -0.000141 -0.003098 0.013856 -0.000713 0.005645 0.001178 38 H -0.011882 -0.002251 0.002169 -0.000259 0.000700 0.001239 39 H 0.002297 0.000079 0.001011 -0.000038 0.000868 -0.000015 40 H -0.000048 -0.000024 0.000053 -0.000001 0.000010 0.000000 41 H -0.002271 -0.000007 0.000016 -0.000001 0.000003 0.000002 42 H 0.029144 0.000082 -0.000068 -0.000009 -0.000028 -0.000023 43 H 0.000009 -0.008477 -0.060606 -0.021750 -0.010207 -0.004547 44 H 0.443323 0.000016 -0.000084 0.000007 -0.000104 -0.000007 45 H 0.000009 0.394616 0.004430 0.093631 -0.041489 -0.030423 46 H 0.000092 -0.031161 0.420712 -0.051945 0.241713 -0.062246 47 H 0.000000 -0.023576 0.017172 0.244218 0.075294 0.033924 48 H 0.000010 0.028000 0.009562 0.072345 0.197153 0.007708 31 32 33 34 35 36 1 S -0.015659 -0.113540 -0.057855 -0.089874 0.015304 -0.013436 2 F 0.000000 0.002158 0.001410 -0.027986 0.000369 0.001281 3 F -0.000000 0.000034 0.000003 -0.000229 0.000014 -0.000605 4 O 0.000068 0.018964 0.009043 0.003601 -0.007231 0.005733 5 N 0.000036 -0.007145 0.141203 -0.046460 -0.002569 0.008903 6 N -0.002206 -0.011406 -0.022268 -0.014918 -0.013771 0.033926 7 N 0.000017 0.012600 -0.008085 0.019310 0.003150 0.002073 8 N 0.000000 -0.000144 0.013792 0.003560 -0.000010 -0.000086 9 N -0.905625 0.000001 0.000001 -0.000000 0.000003 0.000000 10 C 0.003748 -0.854934 0.039296 0.027110 -0.004621 0.145683 11 C -0.008971 0.727867 -0.072719 0.005105 0.025298 -0.305568 12 C -0.001066 0.208191 0.064211 0.248221 0.008029 -0.116809 13 C 0.000300 -0.633715 -0.014499 0.092092 -0.054564 0.214738 14 C -0.000554 -0.283899 -0.034522 0.005697 0.386350 0.510342 15 C 0.062637 0.282480 0.005148 0.167230 -0.011670 -0.173112 16 C -0.000100 0.016593 0.039255 0.029420 0.007876 0.043812 17 C 0.000213 -0.061646 0.086072 -0.069474 0.009380 0.071205 18 C 0.320247 0.302317 -0.066982 -0.101245 0.025163 0.005465 19 C 0.000001 0.413505 -0.015158 -0.038024 -0.007328 -0.048747 20 C 0.000012 0.042084 0.011584 -0.002556 0.004570 -0.060191 21 C -0.000022 -0.000431 -0.029208 0.004801 -0.000105 -0.002135 22 C -0.027565 -0.015239 0.030255 0.050784 -0.000573 -0.000705 23 C -0.000001 -0.008640 0.013012 -0.001776 0.002067 0.045450 24 C -2.223510 0.031280 0.013719 0.000787 0.012711 -0.001814 25 C 0.000004 -0.001415 -0.009302 -0.013611 -0.000005 0.001012 26 C -0.832378 0.029727 -0.001726 -0.002839 0.005593 -0.000270 27 C -0.513776 -0.040257 -0.023757 -0.001279 -0.008126 0.001799 28 C 0.671748 0.002038 0.000857 0.000035 0.001354 -0.000184 29 C -0.381364 -0.011037 -0.010292 -0.000712 -0.015984 0.000910 30 C -12.100835 -0.002149 0.000226 0.000472 -0.000068 -0.000175 31 C 23.905315 -0.000329 -0.000201 0.000099 -0.000657 -0.000048 32 H -0.000329 0.781359 -0.009829 -0.011647 0.008672 -0.032016 33 H -0.000201 -0.009829 0.649020 -0.057216 -0.000110 0.004552 34 H 0.000099 -0.011647 -0.057216 0.595204 -0.000592 -0.000956 35 H -0.000657 0.008672 -0.000110 -0.000592 0.476022 -0.032029 36 H -0.000048 -0.032016 0.004552 -0.000956 -0.032029 0.602525 37 H 0.000292 -0.012402 -0.002235 0.001002 -0.026341 -0.045686 38 H 0.000127 -0.009559 0.001669 0.004828 0.003972 -0.003424 39 H -0.000001 -0.000371 0.002731 -0.003147 -0.004525 0.001298 40 H 0.000000 -0.003086 0.000039 -0.000480 -0.000055 -0.000996 41 H 0.000000 0.001926 -0.000357 0.001087 0.000516 -0.003433 42 H -0.000003 0.002063 -0.001749 -0.020698 0.000047 -0.000405 43 H 0.000631 0.000054 -0.003443 0.003369 -0.000271 0.000201 44 H 0.000001 -0.000182 -0.000651 0.000418 -0.000018 0.000045 45 H 0.040552 0.000317 -0.000738 -0.000420 0.000192 -0.000057 46 H 0.064039 -0.001536 -0.007645 0.000046 -0.005755 -0.000683 47 H -0.115244 0.000014 0.000027 0.000011 -0.000042 0.000003 48 H -0.123539 0.000090 0.000119 -0.000016 0.000558 0.000059 37 38 39 40 41 42 1 S 0.021692 -0.001656 -0.000191 0.001244 -0.000159 0.004640 2 F -0.000823 -0.000410 0.001005 -0.014729 0.000577 0.000176 3 F -0.000001 -0.000096 0.001070 -0.018293 -0.023726 -0.000100 4 O -0.001611 0.187044 0.019949 -0.000125 -0.000058 0.000034 5 N -0.001451 -0.031608 0.001813 -0.001156 -0.002483 -0.135521 6 N -0.008174 -0.011904 0.002692 -0.000153 -0.000058 0.000144 7 N -0.002523 0.014158 -0.017125 -0.001873 -0.000762 0.004157 8 N 0.000019 0.006192 -0.000893 0.000296 0.000233 -0.063966 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.188797 0.141673 -0.058827 0.022215 0.046954 -0.022775 11 C 0.037755 -0.081120 0.065198 0.000286 0.008200 0.006198 12 C 0.021520 -0.140118 0.002287 0.007473 0.026214 0.053636 13 C -0.040782 0.113926 -0.113506 0.051001 -0.001047 -0.023465 14 C 0.414560 0.023129 0.001699 0.006117 -0.000133 -0.000673 15 C 0.126528 0.047043 0.025529 -0.009002 0.005189 -0.000129 16 C 0.000074 0.015537 0.053829 -0.282441 -0.017963 0.019317 17 C -0.024867 0.020326 0.343192 0.047223 -0.015646 -0.007447 18 C -0.010247 -0.052380 0.006749 -0.000835 -0.000270 0.003868 19 C 0.017665 -0.025106 0.109034 0.771303 -0.080327 0.008484 20 C 0.002343 0.027556 -0.156633 -0.045066 0.564716 -0.002137 21 C 0.000756 -0.001794 0.009848 -0.001463 -0.000318 0.454741 22 C -0.018129 0.009978 -0.001276 -0.000333 0.000071 -0.001451 23 C -0.006001 0.014237 0.019866 -0.284409 -0.220795 0.006076 24 C -0.005272 -0.008979 -0.000750 -0.000027 -0.000007 -0.000187 25 C -0.000141 -0.011882 0.002297 -0.000048 -0.002271 0.029144 26 C -0.003098 -0.002251 0.000079 -0.000024 -0.000007 0.000082 27 C 0.013856 0.002169 0.001011 0.000053 0.000016 -0.000068 28 C -0.000713 -0.000259 -0.000038 -0.000001 -0.000001 -0.000009 29 C 0.005645 0.000700 0.000868 0.000010 0.000003 -0.000028 30 C 0.001178 0.001239 -0.000015 0.000000 0.000002 -0.000023 31 C 0.000292 0.000127 -0.000001 0.000000 0.000000 -0.000003 32 H -0.012402 -0.009559 -0.000371 -0.003086 0.001926 0.002063 33 H -0.002235 0.001669 0.002731 0.000039 -0.000357 -0.001749 34 H 0.001002 0.004828 -0.003147 -0.000480 0.001087 -0.020698 35 H -0.026341 0.003972 -0.004525 -0.000055 0.000516 0.000047 36 H -0.045686 -0.003424 0.001298 -0.000996 -0.003433 -0.000405 37 H 0.565803 -0.001245 0.001637 0.000246 0.000183 -0.000035 38 H -0.001245 0.438336 -0.010047 0.000004 0.000774 0.000481 39 H 0.001637 -0.010047 0.495411 0.002303 -0.019689 0.000843 40 H 0.000246 0.000004 0.002303 0.502406 -0.002130 -0.000355 41 H 0.000183 0.000774 -0.019689 -0.002130 0.501329 -0.000336 42 H -0.000035 0.000481 0.000843 -0.000355 -0.000336 0.505224 43 H -0.001211 0.000077 -0.000027 -0.000011 0.000001 -0.000031 44 H 0.000017 -0.001371 0.000095 0.000003 -0.000100 0.000469 45 H 0.000316 0.000031 0.000011 0.000000 -0.000000 0.000008 46 H 0.002155 -0.004997 0.000626 0.000001 -0.000029 0.000036 47 H -0.000028 -0.000019 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000121 0.000161 -0.000012 -0.000000 -0.000000 0.000000 43 44 45 46 47 48 1 S -0.145318 -0.000016 0.050091 0.014314 -0.002959 -0.000716 2 F -0.000052 0.000028 0.000001 -0.000029 -0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000288 -0.001008 0.000017 0.001978 -0.000002 -0.000142 5 N -0.000849 -0.003012 -0.000116 -0.001408 0.000004 -0.000057 6 N -0.008813 0.000108 0.001830 0.035590 -0.000101 -0.001493 7 N 0.000025 -0.071745 0.000062 -0.002028 -0.000003 0.000044 8 N 0.000012 -0.073034 -0.000004 -0.000046 0.000000 0.000000 9 N 0.000004 -0.000000 -0.000518 -0.000992 0.001318 0.002299 10 C 0.011674 0.021214 0.002555 0.013839 0.000040 0.000658 11 C -0.020279 0.002305 0.000559 -0.008697 0.000063 0.000890 12 C -0.003315 -0.012557 -0.001023 0.003881 0.000019 -0.000685 13 C 0.005671 0.001510 -0.000166 -0.005051 0.000016 0.000133 14 C 0.003338 0.000514 -0.000276 -0.000068 -0.000004 0.000790 15 C 0.171093 -0.000150 -0.055925 -0.004788 0.003770 -0.003312 16 C 0.000136 -0.002535 0.000077 -0.006415 -0.000002 0.000089 17 C -0.001727 -0.005406 0.000106 0.005592 -0.000003 -0.000244 18 C -0.182306 0.000381 0.014392 -0.048599 -0.008579 0.002270 19 C -0.000620 0.000171 0.000020 0.000185 0.000000 -0.000000 20 C -0.000161 -0.002768 -0.000009 0.001268 0.000000 -0.000052 21 C -0.000682 0.030719 0.000040 0.000267 -0.000002 -0.000012 22 C 0.565588 -0.000051 -0.078488 0.019306 0.021551 -0.000557 23 C 0.000067 -0.000286 -0.000002 -0.000170 -0.000000 0.000001 24 C -0.036803 0.000160 -0.027177 -0.225605 0.042326 0.091711 25 C 0.000009 0.443323 0.000009 0.000092 0.000000 0.000010 26 C -0.008477 0.000016 0.394616 -0.031161 -0.023576 0.028000 27 C -0.060606 -0.000084 0.004430 0.420712 0.017172 0.009562 28 C -0.021750 0.000007 0.093631 -0.051945 0.244218 0.072345 29 C -0.010207 -0.000104 -0.041489 0.241713 0.075294 0.197153 30 C -0.004547 -0.000007 -0.030423 -0.062246 0.033924 0.007708 31 C 0.000631 0.000001 0.040552 0.064039 -0.115244 -0.123539 32 H 0.000054 -0.000182 0.000317 -0.001536 0.000014 0.000090 33 H -0.003443 -0.000651 -0.000738 -0.007645 0.000027 0.000119 34 H 0.003369 0.000418 -0.000420 0.000046 0.000011 -0.000016 35 H -0.000271 -0.000018 0.000192 -0.005755 -0.000042 0.000558 36 H 0.000201 0.000045 -0.000057 -0.000683 0.000003 0.000059 37 H -0.001211 0.000017 0.000316 0.002155 -0.000028 -0.000121 38 H 0.000077 -0.001371 0.000031 -0.004997 -0.000019 0.000161 39 H -0.000027 0.000095 0.000011 0.000626 -0.000000 -0.000012 40 H -0.000011 0.000003 0.000000 0.000001 -0.000000 -0.000000 41 H 0.000001 -0.000100 -0.000000 -0.000029 0.000000 -0.000000 42 H -0.000031 0.000469 0.000008 0.000036 -0.000000 0.000000 43 H 0.445642 -0.000002 -0.021989 0.001684 0.004741 -0.000308 44 H -0.000002 0.483587 0.000000 0.000009 0.000000 0.000002 45 H -0.021989 0.000000 0.607444 -0.007902 -0.036336 0.004188 46 H 0.001684 0.000009 -0.007902 0.539788 0.004345 -0.034272 47 H 0.004741 0.000000 -0.036336 0.004345 0.518150 -0.004910 48 H -0.000308 0.000002 0.004188 -0.034272 -0.004910 0.518515 Mulliken charges: 1 1 S -0.132954 2 F -0.118225 3 F -0.169291 4 O -0.155823 5 N 0.176359 6 N 0.365420 7 N -0.140031 8 N -0.163939 9 N -0.198448 10 C 0.974218 11 C 0.047708 12 C -1.162062 13 C 0.844212 14 C -0.892819 15 C 0.278696 16 C -1.340908 17 C 0.046060 18 C -0.180500 19 C 0.303944 20 C -0.157381 21 C -0.016531 22 C -0.144489 23 C -0.832414 24 C 1.129004 25 C -0.093190 26 C -0.500387 27 C -0.227784 28 C -0.712651 29 C -0.748542 30 C 2.016953 31 C -1.816436 32 H 0.242220 33 H 0.323305 34 H 0.241864 35 H 0.199805 36 H 0.142560 37 H 0.166694 38 H 0.324860 39 H 0.214103 40 H 0.254869 41 H 0.234113 42 H 0.181726 43 H 0.320074 44 H 0.189980 45 H 0.087561 46 H 0.140601 47 H 0.224806 48 H 0.233093 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.132954 2 F -0.118225 3 F -0.169291 4 O 0.169037 5 N 0.176359 6 N 0.365420 7 N -0.140031 8 N -0.163939 9 N -0.198448 10 C 0.974218 11 C 0.289928 12 C -0.596893 13 C 0.844212 14 C -0.383761 15 C 0.278696 16 C -1.340908 17 C 0.260162 18 C -0.180500 19 C 0.558813 20 C 0.076732 21 C 0.165195 22 C 0.175585 23 C -0.832414 24 C 1.129004 25 C 0.096790 26 C -0.412826 27 C -0.087183 28 C -0.487845 29 C -0.515449 30 C 2.016953 31 C -1.816436 Electronic spatial extent (au): = 17637.3375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6515 Y= -3.0905 Z= 4.3448 Tot= 7.0756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -259.5515 YY= -195.7726 ZZ= -173.1248 XY= -5.5979 XZ= 24.5329 YZ= -6.0257 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0686 YY= 13.7104 ZZ= 36.3582 XY= -5.5979 XZ= 24.5329 YZ= -6.0257 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -569.3096 YYY= 7.4103 ZZZ= -45.3712 XYY= 16.8235 XXY= -129.8324 XXZ= 212.2143 XZZ= -24.7756 YZZ= 16.0486 YYZ= -40.6615 XYZ= 25.0379 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26851.2444 YYYY= -3218.0045 ZZZZ= -2008.2611 XXXY= -786.8558 XXXZ= 1515.7241 YYYX= 360.7350 YYYZ= 6.3782 ZZZX= 29.7769 ZZZY= 137.6156 XXYY= -4088.8866 XXZZ= -3534.1608 YYZZ= -864.3929 XXYZ= 50.9537 YYXZ= 61.2915 ZZXY= -44.8702 N-N= 3.075294841182D+03 E-N=-1.035862452686D+04 KE= 1.789711273601D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\23-Jun-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=n-hexane)\\gaussian input\\0,1\S,0.735635132,-1.72144927 69,2.5562659359\F,-3.5727343161,-1.0944559254,1.7697427536\F,-7.066474 0424,-1.19728264,-1.3598751596\O,-0.9222181918,0.2784711141,-1.3255992 609\N,-2.1201776298,2.0792387867,0.691421516\N,1.556206357,-1.02075099 25,0.2247504647\N,-1.8125064149,2.8021375986,-0.4192258701\N,-3.436632 0573,3.8331993676,0.758806018\N,8.6937003086,0.9494471294,-1.605183740 8\C,-1.58359085,-0.2085942581,-0.1721102658\C,-0.8898180531,-1.5639634 893,0.2237843265\C,-1.428777721,0.8269289703,0.9759818025\C,-3.0738197 972,-0.4717143547,-0.477708001\C,-0.8015291525,-2.5249903589,-0.975056 2634\C,0.4769478997,-1.3820331158,0.8435210789\C,-3.9898917715,-0.9011 310133,0.482876749\C,-3.5800803481,-0.3007530909,-1.7707601226\C,2.659 1670405,-0.9750263589,1.056578593\C,-5.3270680914,-1.1514845888,0.2234 728174\C,-4.9156267743,-0.5386209824,-2.0858288566\C,-3.0916295106,2.7 140237153,1.3760219846\C,2.4006448977,-1.3215387261,2.3593758097\C,-5. 7643791645,-0.9603342467,-1.0769225335\C,3.9626324305,-0.5709740738,0. 4989157849\C,-2.6310723404,3.8398020384,-0.3335305554\C,5.1424834624,- 0.6369522362,1.2583678842\C,4.0420275269,-0.1051130994,-0.8231464709\C ,6.3595507894,-0.2469357198,0.7224922963\C,5.2557416304,0.2868494576,- 1.3691861857\C,6.4261104435,0.2200651838,-0.5996863659\C,7.6792823744, 0.6230136543,-1.1562357445\H,-1.5241250843,-2.020614421,0.9862051901\H ,-0.368087152,1.0455594675,1.1032281242\H,-1.8270538099,0.4431538536,1 .912776428\H,-0.1568323092,-2.1114157821,-1.7490620067\H,-1.7908255716 ,-2.7067576763,-1.3988532205\H,-0.3875443158,-3.4820911076,-0.65077829 11\H,-1.0728579159,1.2393114718,-1.3837848409\H,-2.8975518132,0.019530 508,-2.5460215649\H,-5.9961522676,-1.4811103653,1.0068988755\H,-5.2917 942712,-0.4022354918,-3.0913980805\H,-3.5039158975,2.3360733924,2.2988 304092\H,3.0760291809,-1.3618365327,3.1987415607\H,-2.6405376422,4.620 1796175,-1.0788493881\H,5.1174017802,-1.003234858,2.2772015272\H,3.138 3429622,-0.0541444824,-1.4154928764\H,7.261719935,-0.3045245013,1.3186 14599\H,5.3032811263,0.6458944394,-2.3897988634\\Version=ES64L-G16RevA .03\HF=-1795.8132633\RMSD=3.033e-09\RMSF=5.833e-06\Dipole=-1.8300281,- 1.2158801,1.7093734\Quadrupole=-37.224745,10.1933134,27.0314317,-4.161 8976,18.2396144,-4.4799302\PG=C01 [X(C22H17F2N5O1S1)]\\@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 16 hours 5 minutes 52.1 seconds. Elapsed time: 0 days 4 hours 1 minutes 42.8 seconds. File lengths (MBytes): RWF= 508 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 23 00:47:29 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=4,6=6,7=1111,11=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-11098.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.735635132,-1.7214492769,2.5562659359 F,0,-3.5727343161,-1.0944559254,1.7697427536 F,0,-7.0664740424,-1.19728264,-1.3598751596 O,0,-0.9222181918,0.2784711141,-1.3255992609 N,0,-2.1201776298,2.0792387867,0.691421516 N,0,1.556206357,-1.0207509925,0.2247504647 N,0,-1.8125064149,2.8021375986,-0.4192258701 N,0,-3.4366320573,3.8331993676,0.758806018 N,0,8.6937003086,0.9494471294,-1.6051837408 C,0,-1.58359085,-0.2085942581,-0.1721102658 C,0,-0.8898180531,-1.5639634893,0.2237843265 C,0,-1.428777721,0.8269289703,0.9759818025 C,0,-3.0738197972,-0.4717143547,-0.477708001 C,0,-0.8015291525,-2.5249903589,-0.9750562634 C,0,0.4769478997,-1.3820331158,0.8435210789 C,0,-3.9898917715,-0.9011310133,0.482876749 C,0,-3.5800803481,-0.3007530909,-1.7707601226 C,0,2.6591670405,-0.9750263589,1.056578593 C,0,-5.3270680914,-1.1514845888,0.2234728174 C,0,-4.9156267743,-0.5386209824,-2.0858288566 C,0,-3.0916295106,2.7140237153,1.3760219846 C,0,2.4006448977,-1.3215387261,2.3593758097 C,0,-5.7643791645,-0.9603342467,-1.0769225335 C,0,3.9626324305,-0.5709740738,0.4989157849 C,0,-2.6310723404,3.8398020384,-0.3335305554 C,0,5.1424834624,-0.6369522362,1.2583678842 C,0,4.0420275269,-0.1051130994,-0.8231464709 C,0,6.3595507894,-0.2469357198,0.7224922963 C,0,5.2557416304,0.2868494576,-1.3691861857 C,0,6.4261104435,0.2200651838,-0.5996863659 C,0,7.6792823744,0.6230136543,-1.1562357445 H,0,-1.5241250843,-2.020614421,0.9862051901 H,0,-0.368087152,1.0455594675,1.1032281242 H,0,-1.8270538099,0.4431538536,1.912776428 H,0,-0.1568323092,-2.1114157821,-1.7490620067 H,0,-1.7908255716,-2.7067576763,-1.3988532205 H,0,-0.3875443158,-3.4820911076,-0.6507782911 H,0,-1.0728579159,1.2393114718,-1.3837848409 H,0,-2.8975518132,0.019530508,-2.5460215649 H,0,-5.9961522676,-1.4811103653,1.0068988755 H,0,-5.2917942712,-0.4022354918,-3.0913980805 H,0,-3.5039158975,2.3360733924,2.2988304092 H,0,3.0760291809,-1.3618365327,3.1987415607 H,0,-2.6405376422,4.6201796175,-1.0788493881 H,0,5.1174017802,-1.003234858,2.2772015272 H,0,3.1383429622,-0.0541444824,-1.4154928764 H,0,7.261719935,-0.3045245013,1.318614599 H,0,5.3032811263,0.6458944394,-2.3897988634 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7651 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7236 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3665 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3534 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.416 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9743 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3604 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4585 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3473 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2955 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3822 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3244 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3238 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3573 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1564 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5732 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5538 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5438 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.539 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5117 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0919 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0904 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0879 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3951 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3991 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0889 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0915 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0921 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3849 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3927 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0814 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3727 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4742 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3852 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0817 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3842 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0823 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0791 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0781 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4047 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.404 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0792 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3858 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.083 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3874 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0817 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4038 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0829 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4023 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.083 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4292 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2045 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 108.3994 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.5518 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.1188 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.3293 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.741 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.9276 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.9832 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.1785 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.0333 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.3784 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1373 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.1872 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.8557 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.5456 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.4649 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.2509 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.0371 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.4271 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 106.8168 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 112.3846 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.1633 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.2987 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.4668 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.3882 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.0479 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 123.3671 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.7571 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 115.8718 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.517 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7594 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.7376 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8978 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6323 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.2364 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.2664 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.475 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 126.227 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.4389 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.4588 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 124.1022 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.3585 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.058 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.5812 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.3644 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.1409 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.4943 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.1105 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.1079 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7816 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.369 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.4665 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.1644 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.4448 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 123.0239 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.5305 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.421 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.5001 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.0786 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.4143 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.398 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.1876 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.686 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.8118 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.5022 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.5246 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.8227 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.6523 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 121.0221 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3359 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.6403 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9183 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.9493 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.1323 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9642 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.2543 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.781 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 120.047 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.1969 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.7561 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.5456 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1419 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.3125 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9358 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9541 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.5084 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.5888 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3662 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.4577 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -157.8398 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -38.6415 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 83.357 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 179.8282 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.1098 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -58.155 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 61.5578 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.0688 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 121.7681 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -118.5191 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -1.0081 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.1019 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.8028 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) 179.9681 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 0.2673 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.5017 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.4508 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.2141 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.5905 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.2905 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.9436 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.2604 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.9482 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.3513 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8877 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -51.3499 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 73.6074 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -169.3243 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -169.8349 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -44.8775 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 72.1908 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 68.2204 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -166.8222 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -49.754 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.8909 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -53.6451 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -173.6662 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -176.769 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.695 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.3262 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -55.8185 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.3546 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.6243 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.131 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 3.6322 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 65.2969 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -113.9399 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.2135 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 124.5497 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.5968 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.1788 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.6217 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -62.2501 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 176.9743 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.5313 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.7444 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.48 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.9629 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 110.1643 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -72.0219 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -124.0712 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 53.7426 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -6.5729 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 171.2409 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.5963 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.4863 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.8674 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2152 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.4849 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.0337 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.1933 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.2579 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.9749 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.07 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1054 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8497 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0679 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9639 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.3752 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.5208 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.1769 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.6277 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.9646 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.16 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -173.3715 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 6.6896 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 6.8499 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -173.089 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9991 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0367 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.0444 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.9914 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9823 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0538 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1202 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8437 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.6588 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.8174 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.281 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.2429 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.7048 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.2411 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.2361 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.818 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.1422 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.8978 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.3896 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.366 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0534 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.901 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9986 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) 0.0443 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0464 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9877 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.7104 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.2309 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0904 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9684 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.955 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0138 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735635 -1.721449 2.556266 2 9 0 -3.572734 -1.094456 1.769743 3 9 0 -7.066474 -1.197283 -1.359875 4 8 0 -0.922218 0.278471 -1.325599 5 7 0 -2.120178 2.079239 0.691422 6 7 0 1.556206 -1.020751 0.224750 7 7 0 -1.812506 2.802138 -0.419226 8 7 0 -3.436632 3.833199 0.758806 9 7 0 8.693700 0.949447 -1.605184 10 6 0 -1.583591 -0.208594 -0.172110 11 6 0 -0.889818 -1.563963 0.223784 12 6 0 -1.428778 0.826929 0.975982 13 6 0 -3.073820 -0.471714 -0.477708 14 6 0 -0.801529 -2.524990 -0.975056 15 6 0 0.476948 -1.382033 0.843521 16 6 0 -3.989892 -0.901131 0.482877 17 6 0 -3.580080 -0.300753 -1.770760 18 6 0 2.659167 -0.975026 1.056579 19 6 0 -5.327068 -1.151485 0.223473 20 6 0 -4.915627 -0.538621 -2.085829 21 6 0 -3.091630 2.714024 1.376022 22 6 0 2.400645 -1.321539 2.359376 23 6 0 -5.764379 -0.960334 -1.076923 24 6 0 3.962632 -0.570974 0.498916 25 6 0 -2.631072 3.839802 -0.333531 26 6 0 5.142483 -0.636952 1.258368 27 6 0 4.042028 -0.105113 -0.823146 28 6 0 6.359551 -0.246936 0.722492 29 6 0 5.255742 0.286849 -1.369186 30 6 0 6.426110 0.220065 -0.599686 31 6 0 7.679282 0.623014 -1.156236 32 1 0 -1.524125 -2.020614 0.986205 33 1 0 -0.368087 1.045559 1.103228 34 1 0 -1.827054 0.443154 1.912776 35 1 0 -0.156832 -2.111416 -1.749062 36 1 0 -1.790826 -2.706758 -1.398853 37 1 0 -0.387544 -3.482091 -0.650778 38 1 0 -1.072858 1.239311 -1.383785 39 1 0 -2.897552 0.019531 -2.546022 40 1 0 -5.996152 -1.481110 1.006899 41 1 0 -5.291794 -0.402235 -3.091398 42 1 0 -3.503916 2.336073 2.298830 43 1 0 3.076029 -1.361837 3.198742 44 1 0 -2.640538 4.620180 -1.078849 45 1 0 5.117402 -1.003235 2.277202 46 1 0 3.138343 -0.054144 -1.415493 47 1 0 7.261720 -0.304525 1.318615 48 1 0 5.303281 0.645894 -2.389799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424227 0.000000 3 F 8.745503 4.691620 0.000000 4 O 4.670871 4.300152 6.319090 0.000000 5 N 5.106715 3.653086 6.277679 2.957405 0.000000 6 N 2.569101 5.357095 8.768855 3.199086 4.831513 7 N 5.984097 4.803481 6.669660 2.825424 1.360434 8 N 7.175848 5.032127 6.555174 4.827330 2.194076 9 N 9.369213 12.885383 15.907599 9.643353 11.112641 10 C 3.887361 2.917574 5.696516 1.416045 2.503556 11 C 2.847344 3.131847 6.386980 2.407531 3.873679 12 C 3.698136 2.986357 6.429407 2.419645 1.458523 13 C 5.027801 2.384902 4.152825 2.431273 2.963724 14 C 3.934309 4.154507 6.415639 2.827869 5.070987 15 C 1.765111 4.164194 7.860808 3.069206 4.329965 16 C 5.225176 1.366535 3.598444 3.751355 3.524475 17 C 6.274307 3.628385 3.623194 2.756429 3.722636 18 C 2.550722 6.273712 10.023809 4.480217 5.683662 19 C 6.520978 2.339207 2.352578 4.883349 4.576101 20 C 7.408434 4.120406 2.363681 4.146432 4.730840 21 C 5.976149 3.858885 6.211509 4.235212 1.347349 22 C 1.723645 6.006704 10.172247 5.213491 5.897898 23 C 7.485288 3.595108 1.353388 5.004298 5.064213 24 C 3.996223 7.659686 11.202167 5.283198 6.637866 25 C 7.114293 5.445860 6.789580 4.072771 2.100267 26 C 4.720274 8.742187 12.499112 6.655486 7.774662 27 C 4.996519 8.104719 11.174959 5.004331 6.711042 28 C 6.096339 10.023239 13.619749 7.582539 8.793057 29 C 6.314571 9.471160 12.411274 6.178119 7.865300 30 C 6.790510 10.359491 13.588105 7.384328 8.840957 31 C 8.215437 11.752401 14.859081 8.610064 10.077889 32 H 2.767870 2.380861 6.074504 3.315498 4.153429 33 H 3.314492 3.910712 7.481016 2.606662 2.075548 34 H 3.415693 2.330687 6.391620 3.366441 2.062620 35 H 4.414116 5.008451 6.980706 2.544935 5.231852 36 H 4.795498 3.976772 5.487486 3.109893 5.232923 37 H 3.827078 4.658880 7.094453 3.857861 5.977617 38 H 5.249833 4.651945 6.470007 0.974316 2.471606 39 H 6.501107 4.508066 4.501943 2.336327 3.915067 40 H 6.911965 2.569900 2.612999 5.855039 5.272456 41 H 8.364588 5.202406 2.603797 4.761786 5.525087 42 H 5.873973 3.471772 6.209875 4.902589 2.136459 43 H 2.453475 6.805849 11.121081 6.256697 6.717754 44 H 8.051637 6.452947 7.315105 4.675889 3.140225 45 H 4.448999 8.705418 12.716635 7.148423 8.024892 46 H 4.932320 7.501102 10.268795 4.075153 6.053301 47 H 6.791851 10.872576 14.603714 8.620243 9.700294 48 H 7.136614 9.955614 12.548661 6.326481 8.164321 6 7 8 9 10 6 N 0.000000 7 N 5.135894 0.000000 8 N 6.983873 2.255800 0.000000 9 N 7.627199 10.734027 12.690526 0.000000 10 C 3.267327 3.029517 4.542737 10.441143 0.000000 11 C 2.505617 4.508620 5.991817 10.075028 1.573238 12 C 3.590042 2.448530 3.621644 10.447104 1.553831 13 C 4.715086 3.508908 4.493649 11.906529 1.543828 14 C 3.043220 5.450625 7.097649 10.130556 2.573331 15 C 1.295454 4.933905 6.520884 8.885211 2.579590 16 C 5.553390 4.389646 4.774528 12.986845 2.588223 17 C 5.557149 3.818232 4.848592 12.338400 2.559325 18 C 1.382227 6.036624 7.769586 6.870529 4.483089 19 C 6.884516 5.328821 5.357929 14.294749 3.880612 20 C 6.888821 4.854646 5.421456 13.698874 3.856644 21 C 6.072590 2.206090 1.323834 12.283946 3.634913 22 C 2.315205 6.517360 7.950280 7.776738 4.849866 23 C 7.435656 5.496004 5.636157 14.593231 4.343131 24 C 2.463403 6.750785 8.614720 5.396473 5.598409 25 C 6.439717 1.324440 1.357265 11.756774 4.184828 26 C 3.751939 7.938107 9.686746 4.829879 6.889836 27 C 2.848822 6.549109 8.599025 4.833398 5.664110 28 C 4.890670 8.796754 10.611975 3.506802 7.993453 29 C 4.235211 7.562356 9.626126 3.509172 6.960957 30 C 5.092670 8.635651 10.591219 2.585534 8.032552 31 C 6.488540 9.766566 11.727584 1.156355 9.352053 32 H 3.326858 5.031634 6.162510 10.951736 2.151429 33 H 2.957071 2.736746 4.159992 9.458368 2.162600 34 H 4.054491 3.317115 3.926168 11.104893 2.197909 35 H 2.831958 5.352824 7.237744 9.365976 2.853620 36 H 4.084278 5.595361 7.080622 11.105660 2.790818 37 H 3.256211 6.447919 8.049679 10.149799 3.517873 38 H 3.821943 1.979869 4.111737 9.773367 1.955872 39 H 5.347460 3.666536 5.075092 11.666492 2.722864 40 H 7.606695 6.154912 5.903777 15.116956 4.741314 41 H 7.633775 5.432675 6.017026 14.129046 4.723400 42 H 6.416768 3.235106 2.148857 12.881999 4.033427 43 H 3.357205 7.370627 8.680809 7.744544 5.865549 44 H 7.150673 2.103810 2.151762 11.925446 5.025572 45 H 4.110350 8.353156 9.943245 5.628125 7.178710 46 H 2.475456 5.801879 7.941619 5.648467 4.885337 47 H 5.853410 9.747462 11.484288 3.488783 8.970562 48 H 4.863553 7.692007 9.821339 3.493237 7.285417 11 12 13 14 15 11 C 0.000000 12 C 2.563717 0.000000 13 C 2.540662 2.550657 0.000000 14 C 1.539021 3.928785 3.102677 0.000000 15 C 1.511695 2.920419 3.896444 2.499616 0.000000 16 C 3.180713 3.128682 1.395102 3.863696 4.507104 17 C 3.579304 3.666655 1.399111 3.647016 4.946020 18 C 3.692653 4.468202 5.956047 4.301900 2.230051 19 C 4.456380 4.435883 2.455783 4.878882 5.841593 20 C 4.753186 4.837099 2.445973 4.701625 6.194538 21 C 4.947403 2.546809 3.685859 6.182184 5.458570 22 C 3.930225 4.603713 6.224228 4.777097 2.449915 23 C 5.081098 5.119196 2.799449 5.204652 6.543707 24 C 4.960645 5.590083 7.104598 5.356119 3.595353 25 C 5.704669 3.498248 4.336587 6.653523 6.189734 26 C 6.190184 6.738261 8.399339 6.624512 4.742833 27 C 5.248563 5.833976 7.133653 5.416542 4.137402 28 C 7.384891 7.866098 9.512071 7.704042 5.992338 29 C 6.612939 7.104527 8.411406 6.689717 5.524320 30 C 7.575201 8.034319 9.525865 7.740478 6.327883 31 C 8.950799 9.356532 10.829960 9.048034 7.739048 32 H 1.091861 2.849158 2.635088 2.150136 2.105336 33 H 2.802719 1.090438 3.481733 4.154030 2.583551 34 H 2.785610 1.087884 2.847073 4.266282 3.127785 35 H 2.174648 4.204471 3.579634 1.088927 2.766797 36 H 2.179621 4.272922 2.736787 1.091490 3.453395 37 H 2.167107 4.722094 4.038366 1.092054 2.718551 38 H 3.236685 2.421825 2.784319 3.796136 3.772829 39 H 3.769652 3.900474 2.133146 3.651825 4.984037 40 H 5.166699 5.117510 3.429718 5.657026 6.475920 41 H 5.631824 5.742588 3.428646 5.398840 7.051381 42 H 5.133187 2.886805 3.972130 6.453772 5.638219 43 H 4.961771 5.479474 7.220058 5.814548 3.507520 44 H 6.557858 4.481009 5.145531 7.378765 7.031414 45 H 6.373196 6.920631 8.658415 6.922909 4.871626 46 H 4.603571 5.230108 6.296409 4.671366 3.734897 47 H 8.320602 8.770538 10.491812 8.672219 6.886209 48 H 7.075929 7.528736 8.664927 7.023156 6.153076 16 17 18 19 20 16 C 0.000000 17 C 2.367969 0.000000 18 C 6.674172 6.883073 0.000000 19 C 1.384922 2.784363 8.031510 0.000000 20 C 2.754387 1.392671 8.212349 2.424409 0.000000 21 C 3.830656 4.385168 6.839795 4.611693 5.088327 22 C 6.673601 7.339557 1.372656 8.019261 8.596548 23 C 2.363321 2.384873 8.689544 1.385210 1.384238 24 C 7.959391 7.881432 1.474201 9.311895 9.246915 25 C 4.998936 4.484467 7.287085 5.700139 5.240260 26 C 9.169049 9.239684 2.514334 10.533151 10.599948 27 C 8.176250 7.683279 2.490466 9.485265 9.056592 28 C 10.372866 10.247706 3.786102 11.732190 11.623312 29 C 9.503850 8.864440 3.770791 10.798205 10.229942 30 C 10.531957 10.087939 4.285011 11.861532 11.463823 31 C 11.881891 11.313896 5.714179 13.199151 12.682479 32 H 2.754376 3.845222 4.312556 3.974861 4.809988 33 H 4.158354 4.515448 3.639947 5.494767 5.775797 34 H 2.920545 4.146678 4.782310 4.200800 5.147039 35 H 4.597683 3.872673 4.134350 5.616378 5.023268 36 H 3.411318 3.021358 5.369402 4.189967 3.864859 37 H 4.574214 4.644088 4.299173 5.531269 5.588105 38 H 4.071241 2.967779 4.978622 5.137848 4.291944 39 H 3.348888 1.081414 6.696641 3.865737 2.143814 40 H 2.153150 3.866010 8.670245 1.081704 3.408927 41 H 3.836572 2.164335 8.986189 3.398674 1.082253 42 H 3.743441 4.849765 7.105643 4.449051 5.429736 43 H 7.583891 8.374105 2.216362 8.916755 9.616181 44 H 5.894456 5.057377 7.997078 6.498123 5.727413 45 H 9.282932 9.619026 2.744747 10.645503 10.950505 46 H 7.425155 6.732328 2.681188 8.692154 8.096326 47 H 11.298370 11.273371 4.658511 12.664686 12.646454 48 H 9.849295 8.955080 4.636404 11.093425 10.291820 21 22 23 24 25 21 C 0.000000 22 C 6.886060 0.000000 23 C 5.163471 8.866016 0.000000 24 C 7.830909 2.542531 9.861522 0.000000 25 C 2.098109 7.694762 5.780273 7.976519 0.000000 26 C 8.890641 3.032912 11.158755 1.404695 9.110633 27 C 7.979532 3.781835 9.846899 1.403987 7.767390 28 C 9.925683 4.416684 12.277480 2.429034 9.932166 29 C 9.116246 4.963936 11.094321 2.428538 8.711939 30 C 10.035468 5.228476 12.256800 2.810942 9.757351 31 C 11.260426 6.633613 13.536813 4.240120 10.831804 32 H 5.002582 4.216411 4.833264 5.695912 6.108315 33 H 3.205600 3.853172 6.156024 4.661921 3.872101 34 H 2.654074 4.602937 5.139125 6.045488 4.150850 35 H 6.454770 4.903454 5.763796 4.939267 6.598681 36 H 6.227110 5.797546 4.352328 6.423813 6.685684 37 H 7.057750 4.637134 5.954092 5.359145 7.664475 38 H 3.723808 5.712655 5.190663 5.672553 3.208367 39 H 4.762393 7.343860 3.367059 7.528776 4.422737 40 H 5.115824 8.506519 2.160379 10.013181 6.436818 41 H 5.874490 9.472575 2.143110 9.927902 5.716656 42 H 1.079075 6.945907 5.231798 8.212184 3.154739 43 H 7.614129 1.078101 9.828292 2.949676 8.491466 44 H 3.140590 8.516979 6.395352 8.546302 1.079157 45 H 9.056397 2.736574 11.387060 2.163941 9.503146 46 H 7.366673 4.049706 8.955125 2.147447 7.044119 47 H 10.784562 5.074205 13.260767 3.409821 10.852298 48 H 9.430434 5.903452 11.260405 3.409220 8.796775 26 27 28 29 30 26 C 0.000000 27 C 2.413826 0.000000 28 C 1.385831 2.789270 0.000000 29 C 2.787522 1.387406 2.424549 0.000000 30 C 2.415480 2.416511 1.403808 1.402267 0.000000 31 C 3.721985 3.724344 2.455223 2.455993 1.429180 32 H 6.814122 6.158324 8.085037 7.539155 8.410823 33 H 5.763792 4.948139 6.861240 6.189986 7.052835 34 H 7.083031 6.498614 8.301415 7.807797 8.630003 35 H 6.269085 4.744786 7.214438 5.932279 7.077570 36 H 7.708158 6.412657 8.773794 7.656153 8.759166 37 H 6.505449 5.572683 7.607588 6.824053 7.754641 38 H 7.009408 5.318256 7.866768 6.399888 7.608430 39 H 8.918885 7.151335 9.820801 8.242123 9.526758 40 H 11.173408 10.295994 12.420446 11.635144 12.640717 41 H 11.307065 9.610072 12.260657 10.709405 11.996048 42 H 9.202264 8.523344 10.317207 9.715208 10.558613 43 H 2.925874 4.322972 4.261024 5.323089 5.305988 44 H 9.678607 8.188434 10.389188 9.011841 10.089337 45 H 1.082965 3.402236 2.128860 3.870349 3.389051 46 H 3.392016 1.081720 3.870960 2.145180 3.398551 47 H 2.145997 3.872121 1.082861 3.405576 2.157155 48 H 3.870487 2.146898 3.405761 1.082970 2.155592 31 32 33 34 35 31 C 0.000000 32 H 9.812315 0.000000 33 H 8.369222 3.278954 0.000000 34 H 9.991077 2.649614 1.773935 0.000000 35 H 8.320651 3.059317 4.259892 4.767025 0.000000 36 H 10.041374 2.496082 4.729110 4.570574 1.773982 37 H 9.065377 2.471325 4.855568 4.904238 1.771498 38 H 8.776763 4.055566 2.592195 3.474190 3.492836 39 H 10.684808 4.304082 4.557187 4.605030 3.561969 40 H 14.004428 4.504500 6.169964 4.680255 6.487701 41 H 13.154650 5.782848 6.628265 6.144988 5.575930 42 H 11.829454 4.962186 3.595596 2.558134 6.882482 43 H 6.640437 5.146914 4.695601 5.380699 5.957686 44 H 11.067159 7.043506 4.764809 5.201839 7.206411 45 H 4.582184 6.841901 5.972132 7.102838 6.727288 46 H 4.598466 5.601229 4.455149 5.998320 3.898950 47 H 2.675737 8.958043 7.751327 9.138811 8.228634 48 H 2.677234 8.069768 6.672735 8.330362 6.150296 36 37 38 39 40 36 H 0.000000 37 H 1.769168 0.000000 38 H 4.010881 4.826862 0.000000 39 H 3.158083 4.706744 2.483580 0.000000 40 H 4.997462 6.181286 6.111865 4.947372 0.000000 41 H 4.520212 6.284410 4.838393 2.491529 4.296060 42 H 6.483648 7.229315 4.546931 5.404317 4.738272 43 H 6.828833 5.595590 6.706622 8.402032 9.333964 44 H 7.382982 8.420571 3.739101 4.835765 7.268854 45 H 8.008681 6.709860 7.533336 9.410048 11.196121 46 H 5.597619 4.976694 4.405479 6.141299 9.557365 47 H 9.752125 8.513911 8.896717 10.874338 13.313628 48 H 7.908767 7.242234 6.482234 8.226202 11.989116 41 42 43 44 45 41 H 0.000000 42 H 6.304713 0.000000 43 H 10.512239 7.601319 0.000000 44 H 6.025294 4.167887 9.314582 0.000000 45 H 11.727507 9.245462 2.268267 10.152413 0.000000 46 H 8.602153 7.976775 4.796363 7.440302 4.295747 47 H 13.305956 11.128005 4.708800 11.316150 2.450548 48 H 10.669885 10.119618 6.342194 8.978741 4.953289 46 47 48 46 H 0.000000 47 H 4.953814 0.000000 48 H 2.475133 4.300129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2705240 0.0618666 0.0588114 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2948411818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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 off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.94D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-11098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1322 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2437 664. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.81326334 A.U. after 2 cycles NFock= 2 Conv=0.19D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 803 NBasis= 809 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 803 NOA= 113 NOB= 113 NVA= 690 NVB= 690 **** Warning!!: The largest alpha MO coefficient is 0.13996268D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8819, EpsInf= 1.8904) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8819, EpsInf= 1.8904) 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 7.80D-14 1.00D-09 XBig12= 5.01D+02 1.13D+01. AX will form 72 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.80D-14 1.00D-09 XBig12= 1.20D+02 1.90D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 2.32D+00 2.09D-01. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.52D-02 8.86D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 5.28D-05 5.68D-04. 143 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 8.80D-08 1.66D-05. 76 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.26D-10 1.09D-06. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 1.99D-13 6.15D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 5.02D-14 1.38D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 1.09D-13 2.22D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 9.38D-14 2.03D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 2.09D-13 2.67D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 6.22D-14 1.25D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 1.96D-13 2.39D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 2.11D-13 2.05D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 5.79D-14 1.25D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 1.92D-13 2.19D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 7.23D-14 1.24D-08. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 3.08D-13 2.83D-08. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 7.88D-14 1.39D-08. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 1.36D-13 1.67D-08. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 4.90D-14 9.78D-09. 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 1.44D-13 1.66D-08. 3 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 1.22D-13 1.62D-08. 3 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 6.54D-14 1.23D-08. 3 vectors produced by pass 25 Test12= 7.80D-14 1.00D-09 XBig12= 3.42D-14 9.51D-09. 3 vectors produced by pass 26 Test12= 7.80D-14 1.00D-09 XBig12= 5.48D-14 1.26D-08. 3 vectors produced by pass 27 Test12= 7.80D-14 1.00D-09 XBig12= 5.22D-14 1.01D-08. 3 vectors produced by pass 28 Test12= 7.80D-14 1.00D-09 XBig12= 2.21D-14 7.62D-09. 3 vectors produced by pass 29 Test12= 7.80D-14 1.00D-09 XBig12= 9.56D-14 1.67D-08. 3 vectors produced by pass 30 Test12= 7.80D-14 1.00D-09 XBig12= 4.83D-14 1.10D-08. 3 vectors produced by pass 31 Test12= 7.80D-14 1.00D-09 XBig12= 5.06D-14 1.03D-08. 3 vectors produced by pass 32 Test12= 7.80D-14 1.00D-09 XBig12= 7.16D-14 1.40D-08. 3 vectors produced by pass 33 Test12= 7.80D-14 1.00D-09 XBig12= 7.26D-14 1.30D-08. 3 vectors produced by pass 34 Test12= 7.80D-14 1.00D-09 XBig12= 4.19D-14 8.59D-09. 3 vectors produced by pass 35 Test12= 7.80D-14 1.00D-09 XBig12= 4.76D-14 9.57D-09. 3 vectors produced by pass 36 Test12= 7.80D-14 1.00D-09 XBig12= 3.04D-14 8.67D-09. 3 vectors produced by pass 37 Test12= 7.80D-14 1.00D-09 XBig12= 2.91D-14 8.96D-09. 3 vectors produced by pass 38 Test12= 7.80D-14 1.00D-09 XBig12= 6.76D-14 1.25D-08. 3 vectors produced by pass 39 Test12= 7.80D-14 1.00D-09 XBig12= 6.10D-14 1.53D-08. 3 vectors produced by pass 40 Test12= 7.80D-14 1.00D-09 XBig12= 8.52D-14 1.43D-08. 3 vectors produced by pass 41 Test12= 7.80D-14 1.00D-09 XBig12= 3.92D-14 8.92D-09. 3 vectors produced by pass 42 Test12= 7.80D-14 1.00D-09 XBig12= 4.67D-14 1.46D-08. 3 vectors produced by pass 43 Test12= 7.80D-14 1.00D-09 XBig12= 1.07D-13 1.36D-08. 3 vectors produced by pass 44 Test12= 7.80D-14 1.00D-09 XBig12= 8.92D-14 1.36D-08. 3 vectors produced by pass 45 Test12= 7.80D-14 1.00D-09 XBig12= 5.03D-14 1.11D-08. 3 vectors produced by pass 46 Test12= 7.80D-14 1.00D-09 XBig12= 6.56D-14 1.18D-08. 3 vectors produced by pass 47 Test12= 7.80D-14 1.00D-09 XBig12= 7.02D-14 1.15D-08. 3 vectors produced by pass 48 Test12= 7.80D-14 1.00D-09 XBig12= 4.97D-14 9.29D-09. 3 vectors produced by pass 49 Test12= 7.80D-14 1.00D-09 XBig12= 7.26D-14 1.24D-08. 3 vectors produced by pass 50 Test12= 7.80D-14 1.00D-09 XBig12= 4.77D-14 1.11D-08. 3 vectors produced by pass 51 Test12= 7.80D-14 1.00D-09 XBig12= 7.95D-14 1.28D-08. 3 vectors produced by pass 52 Test12= 7.80D-14 1.00D-09 XBig12= 5.13D-14 1.04D-08. 3 vectors produced by pass 53 Test12= 7.80D-14 1.00D-09 XBig12= 5.38D-14 1.26D-08. 3 vectors produced by pass 54 Test12= 7.80D-14 1.00D-09 XBig12= 1.39D-14 4.72D-09. 3 vectors produced by pass 55 Test12= 7.80D-14 1.00D-09 XBig12= 7.98D-14 1.52D-08. 3 vectors produced by pass 56 Test12= 7.80D-14 1.00D-09 XBig12= 4.49D-14 1.24D-08. 3 vectors produced by pass 57 Test12= 7.80D-14 1.00D-09 XBig12= 5.16D-14 1.19D-08. 3 vectors produced by pass 58 Test12= 7.80D-14 1.00D-09 XBig12= 1.17D-13 1.65D-08. 3 vectors produced by pass 59 Test12= 7.80D-14 1.00D-09 XBig12= 5.79D-14 9.80D-09. 3 vectors produced by pass 60 Test12= 7.80D-14 1.00D-09 XBig12= 6.91D-14 1.19D-08. 3 vectors produced by pass 61 Test12= 7.80D-14 1.00D-09 XBig12= 1.12D-13 1.49D-08. 3 vectors produced by pass 62 Test12= 7.80D-14 1.00D-09 XBig12= 3.40D-14 8.13D-09. 2 vectors produced by pass 63 Test12= 7.80D-14 1.00D-09 XBig12= 2.13D-14 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1112 with 147 vectors. Isotropic polarizability for W= 0.000000 366.89 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. ********************************************************************** Alpha occ. eigenvalues -- -88.90313 -24.71851 -24.70934 -19.13590 -14.42563 Alpha occ. eigenvalues -- -14.36387 -14.33247 -14.32644 -14.32184 -10.29062 Alpha occ. eigenvalues -- -10.28592 -10.27755 -10.26038 -10.26027 -10.24484 Alpha occ. eigenvalues -- -10.24124 -10.23509 -10.22915 -10.22389 -10.22064 Alpha occ. eigenvalues -- -10.21723 -10.21713 -10.21340 -10.20832 -10.20816 Alpha occ. eigenvalues -- -10.20644 -10.20617 -10.20216 -10.20114 -10.19632 Alpha occ. eigenvalues -- -10.17284 -7.98942 -5.95200 -5.94841 -5.94579 Alpha occ. eigenvalues -- -1.25551 -1.24834 -1.10760 -1.05125 -0.99057 Alpha occ. eigenvalues -- -0.93038 -0.92377 -0.89830 -0.89083 -0.87016 Alpha occ. eigenvalues -- -0.83959 -0.82209 -0.81267 -0.78924 -0.78358 Alpha occ. eigenvalues -- -0.77795 -0.76221 -0.74306 -0.68899 -0.67162 Alpha occ. eigenvalues -- -0.65807 -0.65432 -0.65393 -0.64184 -0.62424 Alpha occ. eigenvalues -- -0.61823 -0.60440 -0.58674 -0.57372 -0.56389 Alpha occ. eigenvalues -- -0.55837 -0.55229 -0.54047 -0.53191 -0.51811 Alpha occ. eigenvalues -- -0.51401 -0.50448 -0.49538 -0.49110 -0.48760 Alpha occ. eigenvalues -- -0.48105 -0.47436 -0.47013 -0.46475 -0.45819 Alpha occ. eigenvalues -- -0.45603 -0.45236 -0.44913 -0.44554 -0.44139 Alpha occ. eigenvalues -- -0.42987 -0.41857 -0.41543 -0.41119 -0.40540 Alpha occ. eigenvalues -- -0.39676 -0.38942 -0.38706 -0.38374 -0.38087 Alpha occ. eigenvalues -- -0.37727 -0.37714 -0.37305 -0.36579 -0.36309 Alpha occ. eigenvalues -- -0.34641 -0.34289 -0.31956 -0.31148 -0.30829 Alpha occ. eigenvalues -- -0.30553 -0.29831 -0.29277 -0.28925 -0.28445 Alpha occ. eigenvalues -- -0.28350 -0.27104 -0.24404 Alpha virt. eigenvalues -- -0.08076 -0.05115 -0.04261 -0.03559 -0.03011 Alpha virt. eigenvalues -- -0.02779 -0.01852 -0.01469 -0.00368 -0.00153 Alpha virt. eigenvalues -- 0.00329 0.00523 0.00886 0.01257 0.01473 Alpha virt. eigenvalues -- 0.01807 0.01903 0.02112 0.02132 0.02291 Alpha virt. eigenvalues -- 0.02773 0.03049 0.03784 0.04199 0.04224 Alpha virt. eigenvalues -- 0.04623 0.04771 0.04905 0.05044 0.05840 Alpha virt. eigenvalues -- 0.06148 0.06391 0.06491 0.07101 0.07220 Alpha virt. eigenvalues -- 0.07640 0.07805 0.07902 0.08364 0.08647 Alpha virt. eigenvalues -- 0.08788 0.08942 0.09216 0.09579 0.09993 Alpha virt. eigenvalues -- 0.10145 0.10253 0.10461 0.10754 0.10945 Alpha virt. eigenvalues -- 0.11012 0.11412 0.11546 0.11692 0.11859 Alpha virt. eigenvalues -- 0.12066 0.12187 0.12267 0.12482 0.12670 Alpha virt. eigenvalues -- 0.12730 0.12916 0.13074 0.13188 0.13518 Alpha virt. eigenvalues -- 0.13687 0.13818 0.14038 0.14178 0.14325 Alpha virt. eigenvalues -- 0.14586 0.14807 0.15022 0.15301 0.15602 Alpha virt. eigenvalues -- 0.15749 0.15953 0.16056 0.16347 0.16430 Alpha virt. eigenvalues -- 0.16516 0.16921 0.17135 0.17313 0.17428 Alpha virt. eigenvalues -- 0.17576 0.17919 0.18090 0.18249 0.18740 Alpha virt. eigenvalues -- 0.18993 0.19184 0.19290 0.19455 0.19569 Alpha virt. eigenvalues -- 0.20136 0.20230 0.20550 0.20725 0.21063 Alpha virt. eigenvalues -- 0.21337 0.21378 0.21982 0.22281 0.22363 Alpha virt. eigenvalues -- 0.22562 0.22628 0.22938 0.23147 0.23587 Alpha virt. eigenvalues -- 0.23763 0.23894 0.24145 0.24286 0.24468 Alpha virt. eigenvalues -- 0.24669 0.25203 0.25446 0.25564 0.25643 Alpha virt. eigenvalues -- 0.25851 0.25925 0.26193 0.26524 0.26580 Alpha virt. eigenvalues -- 0.26849 0.27097 0.27481 0.27555 0.27805 Alpha virt. eigenvalues -- 0.27890 0.28032 0.28292 0.28617 0.28976 Alpha virt. eigenvalues -- 0.29057 0.29332 0.29441 0.29701 0.30298 Alpha virt. eigenvalues -- 0.30407 0.30619 0.30843 0.30998 0.31041 Alpha virt. eigenvalues -- 0.31607 0.31816 0.32269 0.32381 0.32862 Alpha virt. eigenvalues -- 0.32901 0.33237 0.33426 0.34036 0.34270 Alpha virt. eigenvalues -- 0.34534 0.34627 0.34951 0.35547 0.35682 Alpha virt. eigenvalues -- 0.36087 0.36289 0.36511 0.36711 0.37367 Alpha virt. eigenvalues -- 0.37808 0.37857 0.38357 0.38760 0.39087 Alpha virt. eigenvalues -- 0.39694 0.39968 0.40274 0.40680 0.40979 Alpha virt. eigenvalues -- 0.41306 0.41426 0.41626 0.42367 0.42912 Alpha virt. eigenvalues -- 0.43259 0.43691 0.43854 0.44052 0.44738 Alpha virt. eigenvalues -- 0.44816 0.45398 0.46360 0.46508 0.46962 Alpha virt. eigenvalues -- 0.47351 0.47683 0.47962 0.49209 0.49615 Alpha virt. eigenvalues -- 0.50240 0.50692 0.51215 0.52583 0.53563 Alpha virt. eigenvalues -- 0.54076 0.54142 0.54981 0.55488 0.55672 Alpha virt. eigenvalues -- 0.56298 0.56819 0.57233 0.57772 0.58083 Alpha virt. eigenvalues -- 0.58438 0.58774 0.59259 0.59561 0.59808 Alpha virt. eigenvalues -- 0.60105 0.60599 0.61529 0.61793 0.62321 Alpha virt. eigenvalues -- 0.62749 0.63045 0.63302 0.63608 0.64007 Alpha virt. eigenvalues -- 0.64104 0.64519 0.65084 0.65339 0.65607 Alpha virt. eigenvalues -- 0.66338 0.66967 0.67657 0.67978 0.68512 Alpha virt. eigenvalues -- 0.68904 0.68935 0.69658 0.70004 0.70177 Alpha virt. eigenvalues -- 0.70466 0.71128 0.71812 0.71976 0.72225 Alpha virt. eigenvalues -- 0.72620 0.72985 0.73742 0.73971 0.74725 Alpha virt. eigenvalues -- 0.75249 0.75596 0.76158 0.76307 0.76662 Alpha virt. eigenvalues -- 0.76930 0.77256 0.77934 0.78296 0.78538 Alpha virt. eigenvalues -- 0.79118 0.79843 0.80178 0.80469 0.81131 Alpha virt. eigenvalues -- 0.81955 0.82191 0.82693 0.83164 0.84218 Alpha virt. eigenvalues -- 0.84418 0.85911 0.86189 0.86967 0.87568 Alpha virt. eigenvalues -- 0.87661 0.88294 0.88885 0.89085 0.89425 Alpha virt. eigenvalues -- 0.89814 0.90000 0.90214 0.90605 0.91097 Alpha virt. eigenvalues -- 0.91654 0.91862 0.92463 0.92995 0.93594 Alpha virt. eigenvalues -- 0.93988 0.94356 0.94733 0.95330 0.95556 Alpha virt. eigenvalues -- 0.96245 0.96798 0.97298 0.97537 0.98083 Alpha virt. eigenvalues -- 0.98679 0.98999 0.99251 1.00404 1.00909 Alpha virt. eigenvalues -- 1.01220 1.01278 1.02378 1.02944 1.03247 Alpha virt. eigenvalues -- 1.03683 1.04546 1.05124 1.05667 1.05818 Alpha virt. eigenvalues -- 1.05949 1.06341 1.07082 1.07799 1.08521 Alpha virt. eigenvalues -- 1.09136 1.10155 1.10409 1.11335 1.12343 Alpha virt. eigenvalues -- 1.13197 1.13697 1.14286 1.15576 1.16142 Alpha virt. eigenvalues -- 1.17334 1.17658 1.18076 1.18897 1.20769 Alpha virt. eigenvalues -- 1.21185 1.23364 1.23623 1.25010 1.27085 Alpha virt. eigenvalues -- 1.27727 1.27952 1.29151 1.29468 1.30169 Alpha virt. eigenvalues -- 1.30610 1.31658 1.32329 1.33368 1.34282 Alpha virt. eigenvalues -- 1.35160 1.36470 1.37244 1.37631 1.38886 Alpha virt. eigenvalues -- 1.39557 1.41215 1.42984 1.43872 1.44107 Alpha virt. eigenvalues -- 1.44842 1.45382 1.46514 1.47276 1.48202 Alpha virt. eigenvalues -- 1.48879 1.49439 1.49865 1.50283 1.50578 Alpha virt. eigenvalues -- 1.51364 1.51644 1.51949 1.52304 1.52728 Alpha virt. eigenvalues -- 1.53628 1.54618 1.54800 1.55190 1.55632 Alpha virt. eigenvalues -- 1.56308 1.57178 1.57827 1.58728 1.59218 Alpha virt. eigenvalues -- 1.59784 1.60266 1.60941 1.61380 1.61617 Alpha virt. eigenvalues -- 1.62422 1.63115 1.64505 1.65027 1.66432 Alpha virt. eigenvalues -- 1.66850 1.67580 1.67911 1.68021 1.68526 Alpha virt. eigenvalues -- 1.69254 1.69540 1.70608 1.71511 1.72130 Alpha virt. eigenvalues -- 1.72961 1.73609 1.73887 1.74309 1.74965 Alpha virt. eigenvalues -- 1.75251 1.75694 1.75992 1.77265 1.77973 Alpha virt. eigenvalues -- 1.78469 1.79025 1.79901 1.80955 1.81707 Alpha virt. eigenvalues -- 1.82581 1.83214 1.84197 1.85612 1.87405 Alpha virt. eigenvalues -- 1.87829 1.88725 1.88869 1.89931 1.90366 Alpha virt. eigenvalues -- 1.91169 1.91792 1.92649 1.93149 1.93843 Alpha virt. eigenvalues -- 1.94840 1.95122 1.95428 1.95717 1.96513 Alpha virt. eigenvalues -- 1.97038 1.97885 1.98510 1.98907 1.99030 Alpha virt. eigenvalues -- 1.99665 2.00754 2.01216 2.02824 2.04567 Alpha virt. eigenvalues -- 2.05080 2.05968 2.06701 2.07512 2.08440 Alpha virt. eigenvalues -- 2.08693 2.08866 2.09838 2.10331 2.11401 Alpha virt. eigenvalues -- 2.11767 2.12236 2.13453 2.13907 2.14974 Alpha virt. eigenvalues -- 2.16118 2.16953 2.19144 2.20597 2.20847 Alpha virt. eigenvalues -- 2.22240 2.23629 2.24552 2.26802 2.27738 Alpha virt. eigenvalues -- 2.28461 2.30868 2.31303 2.31923 2.33418 Alpha virt. eigenvalues -- 2.33911 2.34843 2.35382 2.36056 2.37915 Alpha virt. eigenvalues -- 2.39421 2.40811 2.43159 2.43189 2.44160 Alpha virt. eigenvalues -- 2.44658 2.45506 2.45991 2.46599 2.46935 Alpha virt. eigenvalues -- 2.49053 2.51414 2.52441 2.54617 2.55442 Alpha virt. eigenvalues -- 2.57810 2.58954 2.59740 2.60397 2.60728 Alpha virt. eigenvalues -- 2.61863 2.62285 2.62804 2.63506 2.63966 Alpha virt. eigenvalues -- 2.65274 2.66024 2.66906 2.68379 2.69123 Alpha virt. eigenvalues -- 2.69699 2.70717 2.70800 2.71122 2.71930 Alpha virt. eigenvalues -- 2.72230 2.73259 2.73913 2.74718 2.75487 Alpha virt. eigenvalues -- 2.76077 2.76411 2.77542 2.78607 2.78961 Alpha virt. eigenvalues -- 2.79533 2.80291 2.80698 2.81658 2.81932 Alpha virt. eigenvalues -- 2.82272 2.83853 2.84680 2.85175 2.85759 Alpha virt. eigenvalues -- 2.86128 2.87027 2.88426 2.89465 2.90232 Alpha virt. eigenvalues -- 2.90980 2.91345 2.92347 2.93324 2.95038 Alpha virt. eigenvalues -- 2.95242 2.95725 2.97643 2.98058 2.98460 Alpha virt. eigenvalues -- 2.98606 3.01108 3.02614 3.03483 3.05357 Alpha virt. eigenvalues -- 3.06167 3.07654 3.08135 3.09185 3.09911 Alpha virt. eigenvalues -- 3.11389 3.12773 3.13817 3.14238 3.14812 Alpha virt. eigenvalues -- 3.16760 3.18513 3.19966 3.20213 3.20373 Alpha virt. eigenvalues -- 3.22357 3.25259 3.25791 3.27195 3.29463 Alpha virt. eigenvalues -- 3.33114 3.35242 3.36884 3.38932 3.42554 Alpha virt. eigenvalues -- 3.43226 3.47046 3.49773 3.51629 3.53277 Alpha virt. eigenvalues -- 3.54533 3.55834 3.57248 3.57641 3.61250 Alpha virt. eigenvalues -- 3.63147 3.67101 3.68522 3.70880 3.73890 Alpha virt. eigenvalues -- 3.77123 3.77591 3.78326 3.81202 3.81793 Alpha virt. eigenvalues -- 3.82644 3.84104 3.84365 3.88728 3.90584 Alpha virt. eigenvalues -- 3.91652 3.92491 3.93766 3.94587 3.96780 Alpha virt. eigenvalues -- 3.98091 3.98972 4.00188 4.01279 4.03164 Alpha virt. eigenvalues -- 4.05449 4.06305 4.07380 4.09884 4.11004 Alpha virt. eigenvalues -- 4.12188 4.15387 4.16209 4.18951 4.20331 Alpha virt. eigenvalues -- 4.23708 4.27559 4.33068 4.46608 4.47846 Alpha virt. eigenvalues -- 4.58668 4.61639 4.66227 4.80238 4.81026 Alpha virt. eigenvalues -- 4.82469 4.85683 4.87106 5.07422 5.09226 Alpha virt. eigenvalues -- 5.23832 5.42543 5.49956 5.71776 6.32037 Alpha virt. eigenvalues -- 6.38555 6.42971 6.51288 6.70580 6.79551 Alpha virt. eigenvalues -- 8.06101 17.30896 17.51181 17.54096 23.55176 Alpha virt. eigenvalues -- 23.58637 23.75387 23.76916 23.85420 23.86391 Alpha virt. eigenvalues -- 23.88453 23.89544 23.92315 23.92904 23.93830 Alpha virt. eigenvalues -- 23.93979 23.97023 24.00512 24.00916 24.05515 Alpha virt. eigenvalues -- 24.08003 24.08126 24.09412 24.16069 24.16445 Alpha virt. eigenvalues -- 24.45773 35.47855 35.52490 35.65895 35.67760 Alpha virt. eigenvalues -- 35.88926 50.00639 66.78594 66.82193 189.25047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.027674 -0.006372 0.000016 0.004689 -0.061280 0.494929 2 F -0.006372 8.996256 -0.000778 0.000062 0.013055 -0.000469 3 F 0.000016 -0.000778 9.151300 0.000001 -0.000017 0.000000 4 O 0.004689 0.000062 0.000001 7.833884 0.028523 0.010614 5 N -0.061280 0.013055 -0.000017 0.028523 7.977295 -0.018697 6 N 0.494929 -0.000469 0.000000 0.010614 -0.018697 7.033327 7 N -0.014125 -0.003633 -0.000064 0.067594 0.206419 -0.004005 8 N -0.000086 0.000005 0.000029 -0.000733 0.058469 -0.000484 9 N 0.000034 -0.000000 0.000000 -0.000000 -0.000000 0.000002 10 C -0.600152 -0.074266 0.002784 0.643523 -0.713212 -0.210270 11 C 0.283510 -0.051291 0.001435 -0.081108 -0.178668 -0.320990 12 C 0.505723 -0.111040 0.001037 -0.208553 -1.225240 0.108472 13 C -0.158104 -0.364172 0.002362 -0.433150 0.015574 -0.060863 14 C 0.042385 0.007830 -0.000250 -0.040152 -0.062407 0.199546 15 C -3.931549 -0.001426 -0.000026 -0.166772 0.049215 -0.655999 16 C -0.107069 0.703148 -0.025712 -0.043414 0.605590 -0.039710 17 C 0.067749 0.064867 -0.057792 0.120079 0.446349 0.004684 18 C 3.847463 0.005281 0.000001 -0.021441 -0.000830 0.705145 19 C -0.076588 -0.077286 -0.225697 0.066589 0.048507 -0.004203 20 C 0.026156 0.003979 -0.215031 0.146559 -0.060296 0.004700 21 C 0.005556 -0.003729 -0.000612 -0.014694 -0.113944 0.006641 22 C -4.465100 -0.001801 -0.000001 -0.005755 -0.002682 -0.575745 23 C -0.009475 0.057152 0.578130 0.007088 0.104965 -0.001674 24 C 0.292448 0.000416 0.000000 -0.004859 -0.006166 -0.449070 25 C -0.001759 -0.000406 0.000103 0.003107 -0.214740 0.002089 26 C -0.649652 0.000099 -0.000000 -0.001270 -0.002136 -0.304980 27 C 0.948947 -0.000218 0.000000 0.002871 0.007155 0.604728 28 C -0.227874 0.000004 -0.000000 -0.000398 -0.000456 -0.067661 29 C 0.241542 -0.000021 -0.000000 0.006274 0.004723 0.186348 30 C -0.012589 0.000001 0.000000 0.000701 0.000453 0.009152 31 C -0.015659 0.000000 -0.000000 0.000068 0.000036 -0.002206 32 H -0.113540 0.002158 0.000034 0.018964 -0.007145 -0.011406 33 H -0.057855 0.001410 0.000003 0.009043 0.141203 -0.022268 34 H -0.089874 -0.027986 -0.000229 0.003601 -0.046460 -0.014918 35 H 0.015304 0.000369 0.000014 -0.007231 -0.002569 -0.013771 36 H -0.013436 0.001281 -0.000605 0.005733 0.008903 0.033926 37 H 0.021692 -0.000823 -0.000001 -0.001611 -0.001451 -0.008174 38 H -0.001656 -0.000410 -0.000096 0.187044 -0.031608 -0.011904 39 H -0.000191 0.001005 0.001070 0.019949 0.001813 0.002692 40 H 0.001244 -0.014729 -0.018293 -0.000125 -0.001156 -0.000153 41 H -0.000159 0.000577 -0.023726 -0.000058 -0.002483 -0.000058 42 H 0.004640 0.000176 -0.000100 0.000034 -0.135521 0.000144 43 H -0.145318 -0.000052 -0.000000 -0.000288 -0.000849 -0.008813 44 H -0.000016 0.000028 0.000002 -0.001008 -0.003012 0.000108 45 H 0.050091 0.000001 -0.000000 0.000017 -0.000116 0.001830 46 H 0.014314 -0.000029 0.000000 0.001978 -0.001408 0.035590 47 H -0.002959 -0.000000 0.000000 -0.000002 0.000004 -0.000101 48 H -0.000716 0.000000 -0.000000 -0.000142 -0.000057 -0.001493 7 8 9 10 11 12 1 S -0.014125 -0.000086 0.000034 -0.600152 0.283510 0.505723 2 F -0.003633 0.000005 -0.000000 -0.074266 -0.051291 -0.111040 3 F -0.000064 0.000029 0.000000 0.002784 0.001435 0.001037 4 O 0.067594 -0.000733 -0.000000 0.643523 -0.081108 -0.208553 5 N 0.206419 0.058469 -0.000000 -0.713212 -0.178668 -1.225240 6 N -0.004005 -0.000484 0.000002 -0.210270 -0.320990 0.108472 7 N 6.981739 -0.030145 -0.000000 -0.063180 -0.107059 -0.476978 8 N -0.030145 6.614814 -0.000000 0.001867 -0.002077 -0.007912 9 N -0.000000 -0.000000 6.958301 -0.000004 0.000037 0.000001 10 C -0.063180 0.001867 -0.000004 31.836149 -6.243367 -7.267279 11 C -0.107059 -0.002077 0.000037 -6.243367 14.382810 1.634795 12 C -0.476978 -0.007912 0.000001 -7.267279 1.634795 18.741569 13 C 0.182706 0.003104 -0.000000 5.836808 -5.362549 -3.318863 14 C -0.047916 0.001532 0.000002 1.243108 -0.970726 -0.437350 15 C -0.124487 0.006375 -0.000223 -7.480340 2.040453 2.101728 16 C 0.022451 0.005666 0.000000 -9.599359 0.561857 0.497308 17 C 0.286962 0.020985 -0.000000 1.684855 -1.252692 -3.420814 18 C 0.036811 -0.003211 -0.006231 -3.060023 1.232295 0.506732 19 C -0.010958 -0.015697 -0.000000 -0.805583 0.679082 0.115026 20 C 0.027550 0.013675 -0.000000 1.426805 0.406160 0.251877 21 C -0.111026 0.298422 0.000000 -0.331514 0.144567 -0.231992 22 C 0.012184 0.000399 0.000125 1.099102 -1.072078 -0.288856 23 C 0.042608 0.002347 0.000000 -1.554254 -0.316396 -0.563061 24 C 0.008285 -0.000313 0.051260 -0.192398 0.254187 -0.006613 25 C 0.314624 0.310974 -0.000000 0.113798 -0.009209 -0.184114 26 C 0.005396 -0.000102 0.018909 0.021290 -0.033157 -0.025763 27 C -0.009851 0.000069 0.013655 -0.124110 0.005540 0.106339 28 C 0.000501 -0.000008 -0.011431 0.037262 -0.003480 -0.008450 29 C -0.003657 0.000057 0.034796 0.053624 -0.030466 -0.000828 30 C -0.000165 -0.000001 1.042727 -0.002586 -0.021496 0.007053 31 C 0.000017 0.000000 -0.905625 0.003748 -0.008971 -0.001066 32 H 0.012600 -0.000144 0.000001 -0.854934 0.727867 0.208191 33 H -0.008085 0.013792 0.000001 0.039296 -0.072719 0.064211 34 H 0.019310 0.003560 -0.000000 0.027110 0.005105 0.248221 35 H 0.003150 -0.000010 0.000003 -0.004621 0.025298 0.008029 36 H 0.002073 -0.000086 0.000000 0.145683 -0.305568 -0.116810 37 H -0.002523 0.000019 -0.000001 -0.188797 0.037755 0.021520 38 H 0.014158 0.006192 0.000000 0.141673 -0.081120 -0.140118 39 H -0.017125 -0.000893 -0.000000 -0.058827 0.065198 0.002287 40 H -0.001873 0.000296 -0.000000 0.022215 0.000286 0.007473 41 H -0.000762 0.000233 -0.000000 0.046954 0.008200 0.026214 42 H 0.004157 -0.063966 0.000000 -0.022775 0.006198 0.053636 43 H 0.000025 0.000012 0.000004 0.011674 -0.020279 -0.003314 44 H -0.071745 -0.073034 -0.000000 0.021214 0.002305 -0.012557 45 H 0.000062 -0.000004 -0.000518 0.002555 0.000559 -0.001023 46 H -0.002028 -0.000046 -0.000992 0.013839 -0.008697 0.003881 47 H -0.000003 0.000000 0.001318 0.000040 0.000063 0.000019 48 H 0.000044 0.000000 0.002299 0.000658 0.000890 -0.000685 13 14 15 16 17 18 1 S -0.158104 0.042385 -3.931549 -0.107069 0.067749 3.847463 2 F -0.364172 0.007830 -0.001426 0.703148 0.064867 0.005281 3 F 0.002362 -0.000250 -0.000026 -0.025712 -0.057792 0.000001 4 O -0.433150 -0.040152 -0.166772 -0.043414 0.120079 -0.021441 5 N 0.015574 -0.062407 0.049215 0.605590 0.446349 -0.000830 6 N -0.060863 0.199546 -0.655999 -0.039710 0.004684 0.705145 7 N 0.182706 -0.047916 -0.124487 0.022451 0.286962 0.036811 8 N 0.003104 0.001532 0.006375 0.005666 0.020985 -0.003211 9 N -0.000000 0.000002 -0.000223 0.000000 -0.000000 -0.006231 10 C 5.836808 1.243108 -7.480340 -9.599359 1.684855 -3.060023 11 C -5.362549 -0.970726 2.040453 0.561857 -1.252692 1.232295 12 C -3.318863 -0.437350 2.101728 0.497308 -3.420814 0.506732 13 C 22.696341 0.583538 -2.678124 -3.232848 0.200569 -0.940997 14 C 0.583538 7.507788 -0.919919 -0.626564 0.198932 -0.451752 15 C -2.678124 -0.919919 22.405591 2.164472 -1.578794 -7.060253 16 C -3.232848 -0.626564 2.164472 33.481774 -4.840257 0.391690 17 C 0.200569 0.198932 -1.578794 -4.840257 13.775085 -0.048310 18 C -0.940997 -0.451752 -7.060253 0.391690 -0.048310 17.516042 19 C -3.995172 -0.204503 0.358844 -11.799240 1.934353 0.070796 20 C -3.238506 0.105134 0.006140 -4.485538 -0.543282 -0.001551 21 C -0.180307 -0.012234 0.057829 0.099540 -0.147770 0.053166 22 C 0.376089 -0.102245 2.902568 -0.003055 -0.045984 -7.495895 23 C -0.370574 -0.056818 0.031875 3.736200 -1.337910 0.003437 24 C -0.068431 -0.087504 -0.737472 -0.003104 0.001438 1.548779 25 C 0.082877 -0.000738 -0.018598 -0.035453 0.000459 0.006115 26 C -0.017899 -0.067831 -1.125435 0.006845 0.001076 -0.470955 27 C -0.004462 0.049596 -0.604559 -0.008428 0.013010 0.616420 28 C -0.001124 -0.009669 0.055063 -0.000501 0.000351 -0.151262 29 C 0.008394 0.025634 -0.005724 -0.001325 0.008350 -0.410483 30 C 0.000978 -0.006035 -0.007705 -0.000618 0.000544 -0.445884 31 C 0.000300 -0.000554 0.062637 -0.000100 0.000213 0.320247 32 H -0.633715 -0.283899 0.282480 0.016594 -0.061646 0.302317 33 H -0.014499 -0.034522 0.005148 0.039255 0.086072 -0.066982 34 H 0.092092 0.005697 0.167230 0.029420 -0.069474 -0.101244 35 H -0.054564 0.386350 -0.011670 0.007876 0.009380 0.025163 36 H 0.214738 0.510342 -0.173112 0.043812 0.071205 0.005465 37 H -0.040782 0.414560 0.126528 0.000074 -0.024867 -0.010247 38 H 0.113926 0.023129 0.047043 0.015537 0.020326 -0.052380 39 H -0.113506 0.001699 0.025529 0.053830 0.343192 0.006749 40 H 0.051001 0.006117 -0.009002 -0.282441 0.047223 -0.000835 41 H -0.001047 -0.000133 0.005189 -0.017963 -0.015647 -0.000270 42 H -0.023465 -0.000673 -0.000129 0.019316 -0.007447 0.003868 43 H 0.005671 0.003338 0.171093 0.000136 -0.001727 -0.182306 44 H 0.001510 0.000514 -0.000150 -0.002535 -0.005406 0.000381 45 H -0.000166 -0.000276 -0.055925 0.000077 0.000106 0.014392 46 H -0.005051 -0.000068 -0.004788 -0.006415 0.005592 -0.048599 47 H 0.000016 -0.000004 0.003770 -0.000002 -0.000003 -0.008579 48 H 0.000133 0.000790 -0.003312 0.000089 -0.000244 0.002270 19 20 21 22 23 24 1 S -0.076588 0.026156 0.005556 -4.465100 -0.009475 0.292448 2 F -0.077286 0.003979 -0.003729 -0.001801 0.057152 0.000416 3 F -0.225697 -0.215031 -0.000612 -0.000001 0.578130 0.000000 4 O 0.066589 0.146559 -0.014694 -0.005755 0.007088 -0.004859 5 N 0.048507 -0.060296 -0.113944 -0.002682 0.104965 -0.006166 6 N -0.004203 0.004700 0.006641 -0.575745 -0.001674 -0.449070 7 N -0.010958 0.027550 -0.111026 0.012184 0.042608 0.008285 8 N -0.015697 0.013675 0.298422 0.000399 0.002347 -0.000313 9 N -0.000000 -0.000000 0.000000 0.000125 0.000000 0.051260 10 C -0.805583 1.426805 -0.331514 1.099102 -1.554254 -0.192398 11 C 0.679082 0.406160 0.144567 -1.072078 -0.316396 0.254187 12 C 0.115026 0.251877 -0.231992 -0.288856 -0.563061 -0.006613 13 C -3.995172 -3.238506 -0.180307 0.376089 -0.370574 -0.068431 14 C -0.204503 0.105134 -0.012234 -0.102245 -0.056818 -0.087504 15 C 0.358844 0.006140 0.057829 2.902568 0.031875 -0.737472 16 C -11.799240 -4.485538 0.099540 -0.003055 3.736200 -0.003104 17 C 1.934353 -0.543282 -0.147770 -0.045984 -1.337910 0.001438 18 C 0.070796 -0.001551 0.053166 -7.495895 0.003437 1.548779 19 C 21.234971 0.194245 0.137890 -0.034503 -3.010701 0.003120 20 C 0.194245 12.963796 -0.043678 -0.011470 -1.172804 -0.001285 21 C 0.137890 -0.043678 5.980818 -0.021598 0.029435 0.000893 22 C -0.034503 -0.011470 -0.021598 17.592022 0.003426 -1.225084 23 C -3.010701 -1.172804 0.029435 0.003426 11.036423 -0.000325 24 C 0.003120 -0.001285 0.000893 -1.225084 -0.000325 10.877427 25 C 0.006316 -0.035635 -0.054289 0.002440 0.015082 0.001792 26 C 0.000513 -0.000493 0.000650 2.041642 0.000104 0.571210 27 C 0.000488 0.004795 0.003602 -2.489229 -0.000463 0.627863 28 C -0.000032 -0.000032 -0.000121 -0.237780 0.000008 -1.997156 29 C 0.000455 0.000757 0.000037 -0.305222 -0.000100 -2.896529 30 C -0.000032 0.000094 -0.000006 -0.054591 -0.000005 0.645627 31 C 0.000001 0.000012 -0.000022 -0.027565 -0.000001 -2.223510 32 H 0.413505 0.042084 -0.000431 -0.015239 -0.008640 0.031280 33 H -0.015158 0.011584 -0.029208 0.030255 0.013012 0.013719 34 H -0.038024 -0.002556 0.004801 0.050784 -0.001776 0.000787 35 H -0.007328 0.004570 -0.000105 -0.000573 0.002067 0.012711 36 H -0.048747 -0.060191 -0.002135 -0.000705 0.045450 -0.001814 37 H 0.017665 0.002343 0.000756 -0.018129 -0.006001 -0.005272 38 H -0.025106 0.027556 -0.001794 0.009978 0.014237 -0.008979 39 H 0.109034 -0.156633 0.009848 -0.001276 0.019866 -0.000750 40 H 0.771303 -0.045066 -0.001463 -0.000333 -0.284409 -0.000027 41 H -0.080327 0.564716 -0.000318 0.000071 -0.220795 -0.000007 42 H 0.008484 -0.002137 0.454741 -0.001451 0.006076 -0.000187 43 H -0.000620 -0.000161 -0.000682 0.565588 0.000067 -0.036803 44 H 0.000171 -0.002768 0.030719 -0.000051 -0.000286 0.000160 45 H 0.000020 -0.000009 0.000040 -0.078488 -0.000002 -0.027177 46 H 0.000185 0.001268 0.000267 0.019306 -0.000170 -0.225605 47 H 0.000000 0.000000 -0.000002 0.021551 -0.000000 0.042326 48 H -0.000000 -0.000052 -0.000012 -0.000557 0.000001 0.091711 25 26 27 28 29 30 1 S -0.001759 -0.649652 0.948947 -0.227874 0.241542 -0.012589 2 F -0.000406 0.000099 -0.000218 0.000004 -0.000021 0.000001 3 F 0.000103 -0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O 0.003107 -0.001270 0.002871 -0.000398 0.006274 0.000701 5 N -0.214740 -0.002136 0.007155 -0.000456 0.004723 0.000453 6 N 0.002089 -0.304980 0.604728 -0.067661 0.186348 0.009152 7 N 0.314624 0.005396 -0.009851 0.000501 -0.003657 -0.000165 8 N 0.310974 -0.000102 0.000069 -0.000008 0.000057 -0.000001 9 N -0.000000 0.018909 0.013655 -0.011431 0.034796 1.042727 10 C 0.113798 0.021290 -0.124110 0.037262 0.053624 -0.002586 11 C -0.009209 -0.033157 0.005540 -0.003480 -0.030466 -0.021496 12 C -0.184114 -0.025763 0.106339 -0.008450 -0.000828 0.007053 13 C 0.082877 -0.017899 -0.004462 -0.001124 0.008394 0.000978 14 C -0.000738 -0.067831 0.049596 -0.009669 0.025634 -0.006035 15 C -0.018598 -1.125435 -0.604559 0.055063 -0.005724 -0.007705 16 C -0.035453 0.006845 -0.008428 -0.000501 -0.001325 -0.000618 17 C 0.000459 0.001076 0.013010 0.000351 0.008350 0.000544 18 C 0.006115 -0.470955 0.616420 -0.151262 -0.410483 -0.445884 19 C 0.006316 0.000513 0.000488 -0.000032 0.000455 -0.000032 20 C -0.035635 -0.000493 0.004795 -0.000032 0.000757 0.000094 21 C -0.054289 0.000650 0.003602 -0.000121 0.000037 -0.000006 22 C 0.002440 2.041642 -2.489229 -0.237780 -0.305222 -0.054591 23 C 0.015082 0.000104 -0.000463 0.000008 -0.000100 -0.000005 24 C 0.001792 0.571210 0.627863 -1.997156 -2.896529 0.645627 25 C 5.353081 0.000561 -0.001833 0.000076 -0.000689 -0.000068 26 C 0.000561 8.883724 -1.773978 0.851985 -0.911800 -0.070472 27 C -0.001833 -1.773978 9.615245 -0.419498 -0.372249 -0.406491 28 C 0.000076 0.851985 -0.419498 10.569236 -2.409294 -0.266941 29 C -0.000689 -0.911800 -0.372249 -2.409294 12.614700 0.860163 30 C -0.000068 -0.070472 -0.406491 -0.266941 0.860163 14.866977 31 C 0.000004 -0.832377 -0.513777 0.671748 -0.381364 -12.100835 32 H -0.001415 0.029727 -0.040257 0.002038 -0.011037 -0.002149 33 H -0.009302 -0.001726 -0.023757 0.000857 -0.010292 0.000226 34 H -0.013611 -0.002839 -0.001279 0.000035 -0.000712 0.000472 35 H -0.000005 0.005593 -0.008126 0.001354 -0.015984 -0.000068 36 H 0.001012 -0.000270 0.001799 -0.000184 0.000910 -0.000175 37 H -0.000141 -0.003098 0.013856 -0.000713 0.005645 0.001178 38 H -0.011882 -0.002251 0.002169 -0.000259 0.000700 0.001239 39 H 0.002297 0.000079 0.001011 -0.000038 0.000868 -0.000015 40 H -0.000048 -0.000024 0.000053 -0.000001 0.000010 0.000000 41 H -0.002271 -0.000007 0.000016 -0.000001 0.000003 0.000002 42 H 0.029144 0.000082 -0.000068 -0.000009 -0.000028 -0.000023 43 H 0.000009 -0.008477 -0.060606 -0.021750 -0.010207 -0.004547 44 H 0.443323 0.000016 -0.000084 0.000007 -0.000104 -0.000007 45 H 0.000009 0.394616 0.004430 0.093631 -0.041489 -0.030423 46 H 0.000092 -0.031161 0.420712 -0.051945 0.241713 -0.062246 47 H 0.000000 -0.023576 0.017172 0.244218 0.075294 0.033924 48 H 0.000010 0.028000 0.009562 0.072345 0.197153 0.007708 31 32 33 34 35 36 1 S -0.015659 -0.113540 -0.057855 -0.089874 0.015304 -0.013436 2 F 0.000000 0.002158 0.001410 -0.027986 0.000369 0.001281 3 F -0.000000 0.000034 0.000003 -0.000229 0.000014 -0.000605 4 O 0.000068 0.018964 0.009043 0.003601 -0.007231 0.005733 5 N 0.000036 -0.007145 0.141203 -0.046460 -0.002569 0.008903 6 N -0.002206 -0.011406 -0.022268 -0.014918 -0.013771 0.033926 7 N 0.000017 0.012600 -0.008085 0.019310 0.003150 0.002073 8 N 0.000000 -0.000144 0.013792 0.003560 -0.000010 -0.000086 9 N -0.905625 0.000001 0.000001 -0.000000 0.000003 0.000000 10 C 0.003748 -0.854934 0.039296 0.027110 -0.004621 0.145683 11 C -0.008971 0.727867 -0.072719 0.005105 0.025298 -0.305568 12 C -0.001066 0.208191 0.064211 0.248221 0.008029 -0.116810 13 C 0.000300 -0.633715 -0.014499 0.092092 -0.054564 0.214738 14 C -0.000554 -0.283899 -0.034522 0.005697 0.386350 0.510342 15 C 0.062637 0.282480 0.005148 0.167230 -0.011670 -0.173112 16 C -0.000100 0.016594 0.039255 0.029420 0.007876 0.043812 17 C 0.000213 -0.061646 0.086072 -0.069474 0.009380 0.071205 18 C 0.320247 0.302317 -0.066982 -0.101244 0.025163 0.005465 19 C 0.000001 0.413505 -0.015158 -0.038024 -0.007328 -0.048747 20 C 0.000012 0.042084 0.011584 -0.002556 0.004570 -0.060191 21 C -0.000022 -0.000431 -0.029208 0.004801 -0.000105 -0.002135 22 C -0.027565 -0.015239 0.030255 0.050784 -0.000573 -0.000705 23 C -0.000001 -0.008640 0.013012 -0.001776 0.002067 0.045450 24 C -2.223510 0.031280 0.013719 0.000787 0.012711 -0.001814 25 C 0.000004 -0.001415 -0.009302 -0.013611 -0.000005 0.001012 26 C -0.832377 0.029727 -0.001726 -0.002839 0.005593 -0.000270 27 C -0.513777 -0.040257 -0.023757 -0.001279 -0.008126 0.001799 28 C 0.671748 0.002038 0.000857 0.000035 0.001354 -0.000184 29 C -0.381364 -0.011037 -0.010292 -0.000712 -0.015984 0.000910 30 C -12.100835 -0.002149 0.000226 0.000472 -0.000068 -0.000175 31 C 23.905316 -0.000329 -0.000201 0.000099 -0.000657 -0.000048 32 H -0.000329 0.781359 -0.009829 -0.011647 0.008672 -0.032017 33 H -0.000201 -0.009829 0.649020 -0.057216 -0.000110 0.004552 34 H 0.000099 -0.011647 -0.057216 0.595204 -0.000592 -0.000956 35 H -0.000657 0.008672 -0.000110 -0.000592 0.476022 -0.032029 36 H -0.000048 -0.032017 0.004552 -0.000956 -0.032029 0.602525 37 H 0.000292 -0.012402 -0.002235 0.001002 -0.026341 -0.045686 38 H 0.000127 -0.009559 0.001669 0.004828 0.003972 -0.003424 39 H -0.000001 -0.000371 0.002731 -0.003147 -0.004525 0.001298 40 H 0.000000 -0.003086 0.000039 -0.000480 -0.000055 -0.000996 41 H 0.000000 0.001926 -0.000357 0.001087 0.000516 -0.003433 42 H -0.000003 0.002063 -0.001749 -0.020698 0.000047 -0.000405 43 H 0.000631 0.000054 -0.003443 0.003369 -0.000271 0.000201 44 H 0.000001 -0.000182 -0.000651 0.000418 -0.000018 0.000045 45 H 0.040552 0.000317 -0.000738 -0.000420 0.000192 -0.000057 46 H 0.064039 -0.001536 -0.007645 0.000046 -0.005755 -0.000683 47 H -0.115244 0.000014 0.000027 0.000011 -0.000042 0.000003 48 H -0.123539 0.000090 0.000119 -0.000016 0.000558 0.000059 37 38 39 40 41 42 1 S 0.021692 -0.001656 -0.000191 0.001244 -0.000159 0.004640 2 F -0.000823 -0.000410 0.001005 -0.014729 0.000577 0.000176 3 F -0.000001 -0.000096 0.001070 -0.018293 -0.023726 -0.000100 4 O -0.001611 0.187044 0.019949 -0.000125 -0.000058 0.000034 5 N -0.001451 -0.031608 0.001813 -0.001156 -0.002483 -0.135521 6 N -0.008174 -0.011904 0.002692 -0.000153 -0.000058 0.000144 7 N -0.002523 0.014158 -0.017125 -0.001873 -0.000762 0.004157 8 N 0.000019 0.006192 -0.000893 0.000296 0.000233 -0.063966 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.188797 0.141673 -0.058827 0.022215 0.046954 -0.022775 11 C 0.037755 -0.081120 0.065198 0.000286 0.008200 0.006198 12 C 0.021520 -0.140118 0.002287 0.007473 0.026214 0.053636 13 C -0.040782 0.113926 -0.113506 0.051001 -0.001047 -0.023465 14 C 0.414560 0.023129 0.001699 0.006117 -0.000133 -0.000673 15 C 0.126528 0.047043 0.025529 -0.009002 0.005189 -0.000129 16 C 0.000074 0.015537 0.053830 -0.282441 -0.017963 0.019316 17 C -0.024867 0.020326 0.343192 0.047223 -0.015647 -0.007447 18 C -0.010247 -0.052380 0.006749 -0.000835 -0.000270 0.003868 19 C 0.017665 -0.025106 0.109034 0.771303 -0.080327 0.008484 20 C 0.002343 0.027556 -0.156633 -0.045066 0.564716 -0.002137 21 C 0.000756 -0.001794 0.009848 -0.001463 -0.000318 0.454741 22 C -0.018129 0.009978 -0.001276 -0.000333 0.000071 -0.001451 23 C -0.006001 0.014237 0.019866 -0.284409 -0.220795 0.006076 24 C -0.005272 -0.008979 -0.000750 -0.000027 -0.000007 -0.000187 25 C -0.000141 -0.011882 0.002297 -0.000048 -0.002271 0.029144 26 C -0.003098 -0.002251 0.000079 -0.000024 -0.000007 0.000082 27 C 0.013856 0.002169 0.001011 0.000053 0.000016 -0.000068 28 C -0.000713 -0.000259 -0.000038 -0.000001 -0.000001 -0.000009 29 C 0.005645 0.000700 0.000868 0.000010 0.000003 -0.000028 30 C 0.001178 0.001239 -0.000015 0.000000 0.000002 -0.000023 31 C 0.000292 0.000127 -0.000001 0.000000 0.000000 -0.000003 32 H -0.012402 -0.009559 -0.000371 -0.003086 0.001926 0.002063 33 H -0.002235 0.001669 0.002731 0.000039 -0.000357 -0.001749 34 H 0.001002 0.004828 -0.003147 -0.000480 0.001087 -0.020698 35 H -0.026341 0.003972 -0.004525 -0.000055 0.000516 0.000047 36 H -0.045686 -0.003424 0.001298 -0.000996 -0.003433 -0.000405 37 H 0.565803 -0.001245 0.001637 0.000246 0.000183 -0.000035 38 H -0.001245 0.438336 -0.010047 0.000004 0.000774 0.000481 39 H 0.001637 -0.010047 0.495411 0.002303 -0.019689 0.000843 40 H 0.000246 0.000004 0.002303 0.502406 -0.002130 -0.000355 41 H 0.000183 0.000774 -0.019689 -0.002130 0.501329 -0.000336 42 H -0.000035 0.000481 0.000843 -0.000355 -0.000336 0.505224 43 H -0.001211 0.000077 -0.000027 -0.000011 0.000001 -0.000031 44 H 0.000017 -0.001371 0.000095 0.000003 -0.000100 0.000469 45 H 0.000316 0.000031 0.000011 0.000000 -0.000000 0.000008 46 H 0.002155 -0.004997 0.000626 0.000001 -0.000029 0.000036 47 H -0.000028 -0.000019 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000121 0.000161 -0.000012 -0.000000 -0.000000 0.000000 43 44 45 46 47 48 1 S -0.145318 -0.000016 0.050091 0.014314 -0.002959 -0.000716 2 F -0.000052 0.000028 0.000001 -0.000029 -0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000288 -0.001008 0.000017 0.001978 -0.000002 -0.000142 5 N -0.000849 -0.003012 -0.000116 -0.001408 0.000004 -0.000057 6 N -0.008813 0.000108 0.001830 0.035590 -0.000101 -0.001493 7 N 0.000025 -0.071745 0.000062 -0.002028 -0.000003 0.000044 8 N 0.000012 -0.073034 -0.000004 -0.000046 0.000000 0.000000 9 N 0.000004 -0.000000 -0.000518 -0.000992 0.001318 0.002299 10 C 0.011674 0.021214 0.002555 0.013839 0.000040 0.000658 11 C -0.020279 0.002305 0.000559 -0.008697 0.000063 0.000890 12 C -0.003314 -0.012557 -0.001023 0.003881 0.000019 -0.000685 13 C 0.005671 0.001510 -0.000166 -0.005051 0.000016 0.000133 14 C 0.003338 0.000514 -0.000276 -0.000068 -0.000004 0.000790 15 C 0.171093 -0.000150 -0.055925 -0.004788 0.003770 -0.003312 16 C 0.000136 -0.002535 0.000077 -0.006415 -0.000002 0.000089 17 C -0.001727 -0.005406 0.000106 0.005592 -0.000003 -0.000244 18 C -0.182306 0.000381 0.014392 -0.048599 -0.008579 0.002270 19 C -0.000620 0.000171 0.000020 0.000185 0.000000 -0.000000 20 C -0.000161 -0.002768 -0.000009 0.001268 0.000000 -0.000052 21 C -0.000682 0.030719 0.000040 0.000267 -0.000002 -0.000012 22 C 0.565588 -0.000051 -0.078488 0.019306 0.021551 -0.000557 23 C 0.000067 -0.000286 -0.000002 -0.000170 -0.000000 0.000001 24 C -0.036803 0.000160 -0.027177 -0.225605 0.042326 0.091711 25 C 0.000009 0.443323 0.000009 0.000092 0.000000 0.000010 26 C -0.008477 0.000016 0.394616 -0.031161 -0.023576 0.028000 27 C -0.060606 -0.000084 0.004430 0.420712 0.017172 0.009562 28 C -0.021750 0.000007 0.093631 -0.051945 0.244218 0.072345 29 C -0.010207 -0.000104 -0.041489 0.241713 0.075294 0.197153 30 C -0.004547 -0.000007 -0.030423 -0.062246 0.033924 0.007708 31 C 0.000631 0.000001 0.040552 0.064039 -0.115244 -0.123539 32 H 0.000054 -0.000182 0.000317 -0.001536 0.000014 0.000090 33 H -0.003443 -0.000651 -0.000738 -0.007645 0.000027 0.000119 34 H 0.003369 0.000418 -0.000420 0.000046 0.000011 -0.000016 35 H -0.000271 -0.000018 0.000192 -0.005755 -0.000042 0.000558 36 H 0.000201 0.000045 -0.000057 -0.000683 0.000003 0.000059 37 H -0.001211 0.000017 0.000316 0.002155 -0.000028 -0.000121 38 H 0.000077 -0.001371 0.000031 -0.004997 -0.000019 0.000161 39 H -0.000027 0.000095 0.000011 0.000626 -0.000000 -0.000012 40 H -0.000011 0.000003 0.000000 0.000001 -0.000000 -0.000000 41 H 0.000001 -0.000100 -0.000000 -0.000029 0.000000 -0.000000 42 H -0.000031 0.000469 0.000008 0.000036 -0.000000 0.000000 43 H 0.445642 -0.000002 -0.021989 0.001684 0.004741 -0.000308 44 H -0.000002 0.483587 0.000000 0.000009 0.000000 0.000002 45 H -0.021989 0.000000 0.607444 -0.007902 -0.036336 0.004188 46 H 0.001684 0.000009 -0.007902 0.539788 0.004345 -0.034272 47 H 0.004741 0.000000 -0.036336 0.004345 0.518150 -0.004910 48 H -0.000308 0.000002 0.004188 -0.034272 -0.004910 0.518515 Mulliken charges: 1 1 S -0.132954 2 F -0.118225 3 F -0.169291 4 O -0.155823 5 N 0.176359 6 N 0.365420 7 N -0.140031 8 N -0.163939 9 N -0.198448 10 C 0.974218 11 C 0.047708 12 C -1.162062 13 C 0.844212 14 C -0.892819 15 C 0.278696 16 C -1.340908 17 C 0.046060 18 C -0.180500 19 C 0.303944 20 C -0.157381 21 C -0.016531 22 C -0.144489 23 C -0.832414 24 C 1.129004 25 C -0.093189 26 C -0.500387 27 C -0.227784 28 C -0.712651 29 C -0.748542 30 C 2.016953 31 C -1.816436 32 H 0.242220 33 H 0.323305 34 H 0.241864 35 H 0.199805 36 H 0.142560 37 H 0.166694 38 H 0.324860 39 H 0.214103 40 H 0.254869 41 H 0.234113 42 H 0.181726 43 H 0.320074 44 H 0.189980 45 H 0.087561 46 H 0.140601 47 H 0.224806 48 H 0.233093 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.132954 2 F -0.118225 3 F -0.169291 4 O 0.169037 5 N 0.176359 6 N 0.365420 7 N -0.140031 8 N -0.163939 9 N -0.198448 10 C 0.974218 11 C 0.289927 12 C -0.596893 13 C 0.844212 14 C -0.383761 15 C 0.278696 16 C -1.340908 17 C 0.260162 18 C -0.180500 19 C 0.558813 20 C 0.076732 21 C 0.165195 22 C 0.175585 23 C -0.832414 24 C 1.129004 25 C 0.096790 26 C -0.412826 27 C -0.087183 28 C -0.487845 29 C -0.515449 30 C 2.016953 31 C -1.816436 APT charges: 1 1 S -0.179504 2 F -0.603227 3 F -0.706022 4 O -0.762103 5 N -0.336507 6 N -0.587466 7 N -0.385788 8 N -0.555449 9 N -0.548687 10 C 0.595256 11 C 0.063008 12 C 0.288793 13 C -0.209898 14 C -0.004760 15 C 0.419138 16 C 0.643548 17 C 0.021992 18 C 0.127722 19 C -0.231720 20 C -0.172861 21 C 0.374082 22 C -0.048669 23 C 0.798348 24 C 0.322799 25 C 0.294348 26 C -0.193747 27 C -0.210091 28 C 0.052412 29 C 0.086627 30 C -0.115319 31 C 0.431423 32 H 0.004465 33 H -0.017559 34 H 0.048615 35 H 0.034560 36 H -0.012283 37 H -0.011707 38 H 0.431871 39 H 0.106597 40 H 0.104291 41 H 0.075844 42 H 0.105822 43 H 0.103454 44 H 0.081061 45 H 0.055456 46 H 0.100097 47 H 0.060306 48 H 0.061429 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.179504 2 F -0.603227 3 F -0.706022 4 O -0.330232 5 N -0.336507 6 N -0.587466 7 N -0.385788 8 N -0.555449 9 N -0.548687 10 C 0.595256 11 C 0.067473 12 C 0.319849 13 C -0.209898 14 C 0.005810 15 C 0.419138 16 C 0.643548 17 C 0.128590 18 C 0.127722 19 C -0.127429 20 C -0.097017 21 C 0.479904 22 C 0.054785 23 C 0.798348 24 C 0.322799 25 C 0.375409 26 C -0.138291 27 C -0.109993 28 C 0.112718 29 C 0.148057 30 C -0.115319 31 C 0.431423 Electronic spatial extent (au): = 17637.3375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6515 Y= -3.0905 Z= 4.3448 Tot= 7.0756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -259.5515 YY= -195.7726 ZZ= -173.1248 XY= -5.5979 XZ= 24.5329 YZ= -6.0257 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0686 YY= 13.7104 ZZ= 36.3582 XY= -5.5979 XZ= 24.5329 YZ= -6.0257 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -569.3096 YYY= 7.4103 ZZZ= -45.3712 XYY= 16.8235 XXY= -129.8324 XXZ= 212.2142 XZZ= -24.7756 YZZ= 16.0486 YYZ= -40.6615 XYZ= 25.0379 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26851.2441 YYYY= -3218.0045 ZZZZ= -2008.2611 XXXY= -786.8558 XXXZ= 1515.7240 YYYX= 360.7350 YYYZ= 6.3782 ZZZX= 29.7769 ZZZY= 137.6156 XXYY= -4088.8866 XXZZ= -3534.1607 YYZZ= -864.3929 XXYZ= 50.9537 YYXZ= 61.2915 ZZXY= -44.8702 N-N= 3.075294841182D+03 E-N=-1.035862452828D+04 KE= 1.789711274153D+03 Exact polarizability: 494.348 35.681 265.751 -30.508 -40.747 340.572 Approx polarizability: 605.994 52.273 351.174 -56.210 -77.175 534.459 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.5093 0.0003 0.0013 0.0016 2.0253 3.9966 Low frequencies --- 11.3260 17.8881 22.3803 Diagonal vibrational polarizability: 54.1941943 181.7322759 66.8866259 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 -- 11.3068 17.8750 22.3569 Red. masses -- 9.4844 3.7518 7.8752 Frc consts -- 0.0007 0.0007 0.0023 IR Inten -- 0.6095 0.0202 0.4464 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.17 0.05 -0.01 -0.03 -0.02 -0.03 0.03 -0.10 2 9 -0.05 -0.07 -0.04 0.01 -0.02 -0.01 0.11 -0.00 0.02 3 9 0.07 -0.10 -0.17 -0.01 0.04 0.01 -0.06 -0.07 0.21 4 8 0.02 0.11 0.09 0.00 -0.00 -0.00 -0.08 0.06 -0.11 5 7 -0.11 0.01 0.10 0.02 -0.01 0.01 -0.04 0.02 -0.05 6 7 0.03 0.04 0.01 -0.00 -0.01 -0.01 0.03 0.06 -0.07 7 7 -0.11 0.05 0.13 0.02 -0.00 0.02 -0.13 0.03 -0.07 8 7 -0.18 -0.04 0.12 0.03 -0.00 0.03 -0.09 -0.03 0.03 9 7 0.07 -0.26 -0.13 -0.01 0.01 -0.00 0.16 -0.13 0.18 10 6 -0.01 0.06 0.05 0.00 -0.01 -0.01 -0.01 0.04 -0.09 11 6 0.02 0.07 0.03 -0.00 -0.01 -0.02 0.02 0.05 -0.13 12 6 -0.08 0.03 0.09 0.01 -0.02 0.00 0.02 0.04 -0.09 13 6 0.01 0.02 -0.01 0.00 0.00 -0.00 -0.03 0.01 -0.01 14 6 0.05 0.08 0.02 -0.00 -0.00 -0.03 0.05 0.09 -0.17 15 6 0.02 0.09 0.03 -0.00 -0.02 -0.01 0.01 0.05 -0.11 16 6 -0.01 -0.04 -0.05 0.00 -0.00 -0.00 0.04 -0.01 0.04 17 6 0.05 0.04 -0.02 -0.00 0.02 0.00 -0.10 0.00 0.02 18 6 0.03 0.07 0.01 -0.01 -0.00 -0.00 0.01 0.04 -0.05 19 6 0.01 -0.08 -0.11 -0.00 0.01 -0.00 0.03 -0.04 0.11 20 6 0.07 0.00 -0.07 -0.01 0.03 0.00 -0.11 -0.02 0.09 21 6 -0.16 -0.05 0.10 0.02 -0.01 0.02 -0.01 -0.01 0.01 22 6 0.02 0.15 0.03 -0.01 -0.02 -0.01 -0.03 0.02 -0.06 23 6 0.05 -0.06 -0.12 -0.01 0.03 0.00 -0.05 -0.04 0.14 24 6 0.03 0.01 -0.01 -0.01 0.01 0.00 0.03 0.01 -0.00 25 6 -0.15 0.02 0.14 0.02 0.00 0.03 -0.16 -0.00 -0.02 26 6 0.04 0.02 -0.01 -0.04 0.24 0.08 0.00 -0.01 0.05 27 6 0.04 -0.06 -0.04 0.03 -0.21 -0.07 0.10 0.00 -0.00 28 6 0.05 -0.05 -0.04 -0.04 0.24 0.08 0.03 -0.04 0.09 29 6 0.05 -0.13 -0.07 0.03 -0.21 -0.07 0.13 -0.03 0.04 30 6 0.05 -0.12 -0.07 -0.01 0.01 0.00 0.10 -0.05 0.09 31 6 0.06 -0.20 -0.10 -0.01 0.01 -0.00 0.13 -0.10 0.13 32 1 0.03 0.04 0.03 -0.00 -0.02 -0.02 0.03 0.00 -0.15 33 1 -0.09 0.06 0.12 0.01 -0.02 0.00 0.02 0.07 -0.15 34 1 -0.09 -0.02 0.06 0.01 -0.02 -0.00 0.09 0.03 -0.07 35 1 0.03 0.11 0.02 0.00 0.00 -0.02 0.06 0.13 -0.14 36 1 0.05 0.06 0.02 -0.00 0.01 -0.03 0.06 0.10 -0.19 37 1 0.08 0.09 0.01 -0.01 -0.01 -0.04 0.06 0.09 -0.20 38 1 -0.02 0.11 0.11 0.01 -0.00 0.01 -0.12 0.05 -0.11 39 1 0.07 0.09 0.01 -0.01 0.02 0.00 -0.15 0.02 -0.02 40 1 -0.00 -0.13 -0.14 0.00 0.00 -0.00 0.08 -0.05 0.15 41 1 0.10 0.02 -0.08 -0.01 0.04 0.01 -0.17 -0.03 0.11 42 1 -0.17 -0.09 0.08 0.02 -0.02 0.02 0.06 -0.03 0.04 43 1 0.02 0.18 0.03 -0.01 -0.03 -0.00 -0.05 0.00 -0.04 44 1 -0.16 0.04 0.17 0.03 0.01 0.04 -0.23 -0.00 -0.02 45 1 0.03 0.08 0.01 -0.07 0.43 0.15 -0.04 0.00 0.05 46 1 0.04 -0.07 -0.04 0.06 -0.38 -0.13 0.12 0.02 -0.04 47 1 0.05 -0.04 -0.04 -0.07 0.42 0.14 0.01 -0.06 0.12 48 1 0.06 -0.19 -0.09 0.06 -0.38 -0.13 0.17 -0.04 0.04 4 5 6 A A A Frequencies -- 35.8521 39.3472 48.9067 Red. masses -- 9.7592 6.9590 7.8752 Frc consts -- 0.0074 0.0063 0.0111 IR Inten -- 0.0834 1.4796 0.2216 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.03 0.04 0.03 -0.11 -0.01 -0.06 0.24 0.03 2 9 0.03 -0.10 -0.02 -0.05 0.32 0.05 -0.02 0.02 -0.02 3 9 -0.05 0.39 0.05 0.05 -0.02 -0.05 -0.04 0.09 -0.01 4 8 0.06 -0.07 0.01 0.04 0.01 -0.01 0.00 -0.09 -0.05 5 7 -0.05 -0.08 -0.02 -0.02 0.01 0.01 0.03 -0.09 0.01 6 7 0.04 -0.04 0.02 0.01 0.01 0.01 0.01 -0.14 -0.06 7 7 -0.10 -0.09 -0.04 -0.20 -0.03 -0.06 -0.10 -0.12 -0.05 8 7 -0.25 -0.22 -0.12 -0.10 -0.05 0.11 0.19 0.02 0.24 9 7 0.02 0.04 -0.01 -0.01 0.05 -0.00 -0.00 0.08 0.06 10 6 0.04 -0.06 0.01 0.03 0.03 -0.00 0.00 -0.08 -0.05 11 6 0.04 -0.05 0.03 0.00 0.03 0.02 0.00 -0.09 -0.05 12 6 0.01 -0.04 -0.00 0.06 0.05 -0.02 0.04 -0.09 -0.05 13 6 0.04 -0.03 -0.00 0.03 0.04 -0.01 0.00 -0.06 -0.04 14 6 0.05 -0.07 0.05 -0.02 -0.00 0.04 0.02 -0.09 -0.04 15 6 0.04 -0.03 0.03 0.01 -0.01 0.01 -0.01 -0.05 -0.04 16 6 0.02 -0.01 -0.01 -0.01 0.17 0.01 -0.01 0.00 -0.03 17 6 0.03 0.06 0.01 0.08 -0.12 -0.05 0.01 -0.09 -0.05 18 6 0.04 -0.00 0.02 0.02 -0.06 -0.00 -0.02 0.02 -0.02 19 6 -0.00 0.12 0.01 -0.00 0.16 0.00 -0.03 0.05 -0.01 20 6 0.00 0.19 0.03 0.08 -0.14 -0.06 -0.00 -0.05 -0.04 21 6 -0.15 -0.17 -0.08 0.04 -0.00 0.11 0.21 0.00 0.18 22 6 0.04 0.04 0.03 0.04 -0.13 -0.02 -0.06 0.23 0.02 23 6 -0.02 0.23 0.03 0.05 -0.00 -0.04 -0.02 0.03 -0.02 24 6 0.04 -0.01 0.01 0.02 -0.04 -0.00 -0.01 -0.02 -0.03 25 6 -0.21 -0.18 -0.10 -0.24 -0.06 -0.00 -0.00 -0.05 0.09 26 6 0.04 -0.01 -0.00 0.02 -0.01 -0.00 -0.02 -0.04 -0.02 27 6 0.03 0.00 0.01 0.01 -0.05 -0.01 -0.00 -0.01 -0.02 28 6 0.04 -0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.03 -0.01 29 6 0.02 0.01 0.00 0.00 -0.03 -0.01 0.00 0.00 -0.01 30 6 0.03 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 31 6 0.02 0.03 -0.01 -0.00 0.02 -0.00 -0.00 0.04 0.03 32 1 0.05 -0.04 0.04 -0.01 0.06 0.03 0.00 -0.09 -0.05 33 1 0.00 0.01 -0.02 0.06 0.09 -0.10 0.04 -0.10 -0.08 34 1 0.04 -0.05 0.01 0.14 0.04 0.01 0.07 -0.10 -0.03 35 1 0.05 -0.08 0.04 -0.02 -0.03 0.03 0.02 -0.09 -0.04 36 1 0.04 -0.07 0.05 -0.03 -0.00 0.05 0.02 -0.09 -0.05 37 1 0.04 -0.07 0.06 -0.03 -0.00 0.06 0.01 -0.09 -0.04 38 1 0.03 -0.08 -0.01 -0.05 -0.01 -0.07 -0.05 -0.10 -0.08 39 1 0.04 0.05 0.02 0.11 -0.22 -0.06 0.02 -0.15 -0.06 40 1 -0.02 0.15 0.01 -0.03 0.27 0.02 -0.04 0.11 -0.00 41 1 -0.01 0.28 0.05 0.12 -0.27 -0.09 0.00 -0.07 -0.04 42 1 -0.14 -0.18 -0.08 0.18 0.02 0.19 0.34 0.04 0.26 43 1 0.04 0.08 0.03 0.05 -0.20 -0.03 -0.10 0.40 0.06 44 1 -0.27 -0.20 -0.12 -0.38 -0.10 -0.04 -0.07 -0.05 0.09 45 1 0.05 -0.02 -0.01 0.02 0.01 0.01 -0.03 -0.07 -0.03 46 1 0.02 0.00 0.01 0.01 -0.07 -0.01 0.00 -0.01 -0.03 47 1 0.04 -0.00 -0.02 0.01 0.03 0.00 -0.02 -0.04 0.00 48 1 0.01 0.02 0.01 -0.00 -0.04 -0.01 0.01 0.02 -0.00 7 8 9 A A A Frequencies -- 54.9199 66.5741 71.1457 Red. masses -- 9.1673 6.0734 7.2649 Frc consts -- 0.0163 0.0159 0.0217 IR Inten -- 0.9006 0.3952 0.3229 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.14 0.01 -0.01 0.04 -0.03 0.12 -0.04 -0.04 2 9 -0.01 0.02 0.03 -0.05 0.19 0.05 -0.16 -0.05 0.02 3 9 0.02 -0.08 -0.00 -0.02 0.03 0.02 -0.09 0.08 -0.06 4 8 -0.01 0.05 0.05 -0.02 -0.01 -0.01 -0.07 -0.05 0.06 5 7 -0.02 0.05 0.02 0.04 -0.05 0.05 -0.08 -0.01 0.00 6 7 0.02 -0.14 -0.07 -0.01 -0.02 -0.05 -0.01 0.09 -0.05 7 7 0.06 0.08 0.06 0.23 0.07 0.18 -0.05 -0.06 -0.02 8 7 -0.10 -0.01 -0.10 -0.08 -0.15 -0.05 0.08 0.11 0.01 9 7 -0.01 0.38 0.20 0.05 -0.08 0.03 0.20 -0.05 0.17 10 6 -0.02 0.05 0.04 -0.00 -0.04 -0.01 -0.08 -0.04 0.06 11 6 -0.03 0.04 0.03 -0.00 -0.05 -0.05 -0.02 -0.00 0.10 12 6 -0.03 0.05 0.04 0.02 -0.07 0.02 -0.12 -0.03 0.05 13 6 -0.01 0.05 0.04 -0.01 -0.03 0.00 -0.07 -0.07 0.03 14 6 -0.09 0.03 0.03 -0.00 -0.02 -0.07 -0.10 -0.09 0.17 15 6 0.00 0.00 -0.02 -0.00 -0.03 -0.05 0.03 0.05 -0.01 16 6 -0.01 0.02 0.03 -0.03 0.09 0.03 -0.11 -0.04 0.01 17 6 -0.01 0.05 0.04 0.02 -0.14 -0.02 -0.03 -0.09 0.01 18 6 0.04 -0.16 -0.09 -0.02 0.04 -0.04 0.04 0.05 -0.10 19 6 0.00 -0.02 0.02 -0.04 0.12 0.04 -0.12 0.01 -0.02 20 6 -0.00 0.01 0.02 0.01 -0.14 -0.02 -0.03 -0.04 -0.02 21 6 -0.12 -0.00 -0.07 -0.14 -0.19 -0.09 -0.00 0.09 0.02 22 6 0.03 -0.02 -0.05 -0.03 0.09 -0.03 0.10 -0.02 -0.11 23 6 0.01 -0.03 0.01 -0.02 0.00 0.01 -0.08 0.01 -0.03 24 6 0.05 -0.23 -0.11 -0.02 0.06 -0.02 0.04 0.06 -0.10 25 6 0.01 0.04 -0.01 0.15 0.01 0.12 0.05 0.02 -0.01 26 6 0.04 -0.19 -0.08 -0.03 0.04 -0.01 0.02 0.05 -0.06 27 6 0.08 -0.25 -0.11 0.00 0.06 -0.02 0.10 0.06 -0.09 28 6 0.03 -0.11 -0.03 -0.02 0.03 0.01 0.04 0.03 -0.01 29 6 0.07 -0.17 -0.06 0.01 0.05 -0.01 0.13 0.04 -0.05 30 6 0.04 -0.06 -0.01 0.01 0.02 0.00 0.10 0.03 -0.01 31 6 0.02 0.16 0.09 0.03 -0.03 0.02 0.14 -0.01 0.07 32 1 -0.01 0.06 0.05 0.00 -0.07 -0.05 0.04 0.04 0.18 33 1 -0.03 0.05 0.06 0.02 -0.08 0.01 -0.12 -0.04 0.10 34 1 -0.04 0.05 0.04 0.03 -0.08 0.01 -0.17 -0.01 0.03 35 1 -0.12 0.01 0.00 -0.01 -0.00 -0.06 -0.19 -0.13 0.07 36 1 -0.11 0.04 0.08 -0.00 -0.03 -0.06 -0.13 -0.16 0.27 37 1 -0.09 0.03 0.02 0.01 -0.03 -0.09 -0.03 -0.05 0.20 38 1 0.03 0.06 0.06 0.07 0.00 0.06 -0.08 -0.05 0.04 39 1 -0.02 0.07 0.04 0.04 -0.23 -0.04 -0.00 -0.12 0.03 40 1 0.01 -0.05 0.01 -0.06 0.22 0.06 -0.15 0.05 -0.03 41 1 -0.00 0.01 0.02 0.03 -0.23 -0.04 -0.00 -0.04 -0.03 42 1 -0.20 -0.03 -0.12 -0.31 -0.30 -0.21 -0.01 0.14 0.04 43 1 0.03 0.02 -0.06 -0.04 0.14 -0.01 0.15 -0.07 -0.14 44 1 0.06 0.05 -0.00 0.26 0.09 0.20 0.09 0.00 -0.03 45 1 0.02 -0.20 -0.08 -0.04 0.04 -0.01 -0.02 0.06 -0.05 46 1 0.09 -0.30 -0.14 0.01 0.08 -0.03 0.12 0.07 -0.13 47 1 0.01 -0.05 0.01 -0.02 0.01 0.01 0.01 0.02 0.03 48 1 0.08 -0.15 -0.06 0.03 0.05 -0.00 0.17 0.04 -0.05 10 11 12 A A A Frequencies -- 94.5231 117.9478 137.5617 Red. masses -- 5.8178 4.2654 8.2395 Frc consts -- 0.0306 0.0350 0.0919 IR Inten -- 2.4799 2.8341 5.4435 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 0.03 0.01 -0.00 0.02 0.02 -0.06 0.05 2 9 -0.03 -0.02 -0.03 0.09 -0.01 -0.07 0.11 -0.05 -0.02 3 9 -0.09 0.13 0.04 -0.01 -0.00 0.05 0.05 0.09 0.05 4 8 -0.07 0.03 -0.04 0.02 -0.08 -0.12 0.06 0.03 0.04 5 7 -0.11 -0.00 -0.05 -0.02 0.02 -0.07 -0.03 0.00 -0.00 6 7 0.05 0.07 0.07 -0.02 0.04 0.02 -0.10 0.12 0.06 7 7 -0.02 0.05 0.01 0.00 0.15 0.02 -0.02 0.00 -0.00 8 7 0.03 0.10 0.04 -0.04 -0.01 0.12 0.00 0.03 -0.00 9 7 -0.08 0.13 -0.13 -0.00 0.01 0.01 0.08 0.02 0.39 10 6 -0.03 -0.01 -0.04 0.01 -0.00 -0.09 0.03 0.01 0.01 11 6 0.06 0.04 -0.03 -0.02 0.02 0.05 0.00 -0.00 0.02 12 6 -0.11 -0.01 -0.04 0.04 0.04 -0.13 -0.02 0.01 0.02 13 6 -0.02 -0.11 -0.05 0.02 0.00 -0.08 0.06 -0.03 -0.02 14 6 0.22 0.09 -0.06 -0.09 -0.17 0.20 0.15 0.07 -0.03 15 6 0.03 0.08 0.04 -0.01 0.03 0.03 -0.05 0.02 0.08 16 6 -0.03 -0.04 -0.03 0.05 -0.01 -0.06 0.08 -0.03 -0.01 17 6 -0.02 -0.19 -0.06 -0.02 0.01 -0.06 0.08 -0.09 -0.03 18 6 0.05 -0.01 0.08 -0.00 0.01 0.01 -0.08 0.12 0.01 19 6 -0.05 0.03 0.00 0.04 -0.02 -0.01 0.08 0.00 0.02 20 6 -0.03 -0.14 -0.04 -0.03 0.01 -0.02 0.08 -0.09 -0.02 21 6 -0.07 0.03 -0.03 -0.04 -0.08 -0.02 -0.02 0.02 -0.00 22 6 0.03 -0.07 0.06 0.01 -0.02 0.00 -0.01 0.05 0.01 23 6 -0.06 0.00 0.00 0.00 -0.00 0.00 0.07 -0.00 0.02 24 6 0.06 -0.05 0.07 -0.00 0.00 0.00 -0.12 0.07 -0.08 25 6 0.06 0.11 0.06 -0.01 0.14 0.14 0.00 0.01 -0.00 26 6 0.08 -0.05 0.04 -0.00 -0.00 0.00 -0.11 0.01 -0.12 27 6 0.04 -0.07 0.06 -0.01 -0.00 0.00 -0.14 -0.00 -0.11 28 6 0.07 -0.05 0.00 -0.00 -0.01 -0.00 -0.11 -0.07 -0.16 29 6 0.02 -0.08 0.03 -0.00 -0.01 -0.00 -0.13 -0.08 -0.16 30 6 0.04 -0.05 0.00 -0.00 -0.01 -0.00 -0.13 -0.09 -0.17 31 6 -0.01 0.03 -0.05 -0.00 -0.00 0.00 -0.07 -0.04 0.01 32 1 0.06 -0.04 -0.08 -0.03 0.15 0.13 -0.04 -0.05 -0.06 33 1 -0.12 0.01 0.01 0.04 0.08 -0.20 -0.02 0.03 0.05 34 1 -0.14 -0.02 -0.06 0.12 0.04 -0.10 -0.03 0.01 0.01 35 1 0.24 0.17 0.00 -0.11 -0.31 0.11 0.23 0.13 0.07 36 1 0.26 0.03 -0.14 -0.11 -0.21 0.27 0.20 0.08 -0.16 37 1 0.27 0.11 -0.08 -0.11 -0.13 0.34 0.13 0.06 -0.04 38 1 -0.08 0.03 -0.01 0.07 -0.08 -0.16 0.04 0.02 0.03 39 1 -0.01 -0.25 -0.08 -0.05 0.02 -0.08 0.09 -0.13 -0.04 40 1 -0.06 0.12 0.03 0.07 -0.03 0.00 0.07 0.04 0.03 41 1 -0.03 -0.19 -0.05 -0.07 0.03 -0.01 0.07 -0.13 -0.02 42 1 -0.12 0.00 -0.06 -0.05 -0.20 -0.07 -0.02 0.03 -0.00 43 1 0.03 -0.14 0.06 0.03 -0.05 -0.01 0.03 0.02 -0.02 44 1 0.15 0.16 0.11 0.00 0.24 0.24 0.02 0.01 -0.00 45 1 0.11 -0.04 0.05 -0.00 0.00 0.00 -0.10 0.03 -0.11 46 1 0.02 -0.08 0.08 -0.01 -0.00 0.00 -0.15 0.01 -0.08 47 1 0.09 -0.04 -0.02 -0.00 -0.01 -0.00 -0.10 -0.09 -0.19 48 1 -0.01 -0.08 0.02 -0.00 -0.01 -0.00 -0.14 -0.11 -0.17 13 14 15 A A A Frequencies -- 143.3272 160.1546 183.2906 Red. masses -- 8.1200 6.1787 7.0042 Frc consts -- 0.0983 0.0934 0.1386 IR Inten -- 5.2349 3.1948 1.7254 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.05 0.01 0.05 0.04 0.11 -0.02 0.04 -0.00 2 9 -0.12 0.07 0.02 -0.09 0.06 0.01 -0.08 -0.20 0.03 3 9 -0.04 -0.12 -0.08 -0.05 -0.08 -0.04 -0.04 0.14 -0.06 4 8 -0.08 -0.08 -0.09 -0.05 -0.06 -0.07 -0.12 0.04 -0.07 5 7 0.14 -0.04 0.02 0.02 -0.00 -0.05 0.27 0.15 0.05 6 7 -0.03 0.25 0.08 0.03 -0.12 0.05 -0.01 0.03 -0.00 7 7 0.08 -0.04 0.00 0.01 0.04 -0.02 0.11 0.15 0.00 8 7 0.02 -0.14 0.01 -0.00 -0.03 0.03 -0.08 -0.11 -0.01 9 7 -0.03 0.21 0.02 0.12 -0.17 0.13 -0.00 -0.04 0.01 10 6 -0.03 -0.03 -0.03 -0.01 -0.02 -0.03 -0.01 0.07 0.01 11 6 0.01 -0.00 -0.00 0.03 -0.00 0.01 -0.01 0.08 0.01 12 6 0.11 -0.05 -0.04 0.04 0.00 -0.07 0.19 0.10 -0.04 13 6 -0.07 0.04 0.02 -0.04 0.01 -0.00 -0.03 -0.01 0.08 14 6 0.12 -0.01 0.02 0.22 0.06 -0.03 -0.05 0.07 0.03 15 6 -0.00 0.09 0.04 0.01 -0.01 0.09 -0.01 0.06 0.00 16 6 -0.09 0.04 0.00 -0.06 0.02 -0.01 -0.04 -0.08 0.04 17 6 -0.10 0.15 0.04 -0.08 0.09 0.02 0.03 -0.14 0.04 18 6 -0.02 0.21 0.07 0.06 -0.16 0.01 0.00 -0.03 -0.01 19 6 -0.08 -0.00 -0.03 -0.06 -0.00 -0.02 -0.05 -0.06 -0.02 20 6 -0.09 0.15 0.02 -0.08 0.11 0.02 0.06 -0.19 -0.03 21 6 0.10 -0.10 0.02 0.02 -0.05 -0.02 0.16 -0.01 0.04 22 6 -0.00 0.10 0.05 0.09 -0.12 0.02 0.00 -0.05 -0.01 23 6 -0.08 0.02 -0.03 -0.07 0.01 -0.01 -0.01 -0.05 -0.03 24 6 0.00 0.10 0.04 0.02 -0.10 -0.03 -0.00 -0.03 -0.01 25 6 0.00 -0.10 -0.00 -0.01 0.03 0.03 -0.11 -0.01 -0.04 26 6 0.02 -0.01 0.00 0.04 -0.00 -0.05 -0.01 -0.01 -0.00 27 6 0.03 -0.00 0.00 -0.04 -0.03 -0.02 -0.01 -0.02 -0.00 28 6 0.05 -0.15 -0.04 -0.01 0.13 -0.07 -0.01 0.02 0.01 29 6 0.06 -0.15 -0.04 -0.09 0.10 -0.03 -0.02 0.02 0.01 30 6 0.06 -0.18 -0.05 -0.07 0.15 -0.06 -0.02 0.03 0.01 31 6 0.03 -0.04 -0.02 -0.02 0.06 -0.02 -0.02 0.01 0.01 32 1 0.01 -0.02 -0.01 -0.01 -0.06 -0.06 -0.01 0.10 0.03 33 1 0.13 -0.10 -0.13 0.04 0.01 -0.12 0.23 -0.02 -0.17 34 1 0.17 -0.05 -0.02 0.08 0.02 -0.04 0.26 0.14 0.02 35 1 0.16 -0.01 0.06 0.38 0.10 0.12 -0.08 0.06 -0.00 36 1 0.15 -0.04 -0.05 0.29 0.12 -0.23 -0.06 0.05 0.07 37 1 0.12 -0.00 0.06 0.13 0.03 -0.02 -0.02 0.07 0.03 38 1 -0.01 -0.07 -0.07 -0.02 -0.06 -0.08 -0.09 0.04 -0.06 39 1 -0.11 0.20 0.05 -0.09 0.13 0.02 0.07 -0.19 0.05 40 1 -0.07 -0.06 -0.04 -0.05 -0.04 -0.02 -0.08 -0.04 -0.03 41 1 -0.09 0.22 0.03 -0.09 0.16 0.02 0.12 -0.25 -0.06 42 1 0.14 -0.12 0.03 0.03 -0.09 -0.03 0.26 -0.04 0.07 43 1 0.01 0.03 0.03 0.11 -0.13 0.01 0.01 -0.10 -0.02 44 1 -0.06 -0.11 -0.01 -0.02 0.06 0.06 -0.29 -0.06 -0.08 45 1 0.01 0.04 0.02 0.09 -0.02 -0.06 -0.00 -0.02 -0.00 46 1 0.02 0.05 0.02 -0.06 -0.08 0.00 -0.01 -0.03 0.00 47 1 0.05 -0.20 -0.05 0.01 0.18 -0.09 -0.01 0.03 0.00 48 1 0.06 -0.19 -0.06 -0.14 0.13 -0.03 -0.03 0.02 0.01 16 17 18 A A A Frequencies -- 197.4059 212.4858 224.1143 Red. masses -- 6.1972 4.2494 1.6967 Frc consts -- 0.1423 0.1130 0.0502 IR Inten -- 2.3274 3.4440 0.0169 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.06 -0.02 0.07 0.03 0.03 -0.03 0.03 -0.04 2 9 -0.11 -0.04 0.16 0.02 0.00 0.00 -0.01 0.02 0.05 3 9 0.09 0.03 -0.12 0.02 0.01 0.00 0.04 0.01 -0.03 4 8 -0.03 -0.13 -0.03 0.01 -0.04 0.01 -0.02 -0.01 -0.02 5 7 -0.09 0.02 -0.17 0.01 -0.00 0.00 -0.02 -0.03 -0.02 6 7 0.01 -0.09 -0.03 -0.11 0.05 -0.04 0.00 0.07 -0.02 7 7 -0.08 0.14 -0.09 0.00 -0.00 0.00 -0.01 -0.02 -0.01 8 7 -0.02 0.07 0.07 0.00 -0.01 0.00 0.02 -0.00 0.01 9 7 -0.02 0.05 -0.01 -0.12 -0.02 -0.14 -0.02 -0.03 0.01 10 6 0.03 -0.05 0.04 -0.01 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.08 -0.02 -0.02 -0.00 0.04 0.02 0.01 -0.01 12 6 0.04 0.08 -0.09 0.00 -0.00 0.00 0.00 -0.01 -0.01 13 6 0.02 -0.05 0.15 0.01 0.00 0.00 0.01 -0.02 0.03 14 6 -0.01 0.02 -0.11 0.16 0.02 0.04 0.06 -0.02 0.02 15 6 0.02 -0.13 -0.03 -0.06 0.05 0.05 0.00 0.07 -0.02 16 6 -0.02 -0.04 0.13 0.01 -0.00 0.00 0.01 -0.01 0.03 17 6 0.08 0.01 0.14 0.02 0.00 0.00 0.03 0.01 0.03 18 6 -0.01 0.04 -0.00 -0.06 0.01 -0.13 -0.00 -0.01 -0.01 19 6 -0.01 -0.02 0.03 0.02 -0.01 0.00 0.01 -0.01 0.01 20 6 0.10 0.06 0.07 0.02 0.01 0.00 0.03 0.04 0.02 21 6 -0.05 -0.02 -0.08 0.00 -0.01 0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.11 0.01 0.05 -0.02 -0.11 -0.01 -0.05 -0.03 23 6 0.06 0.02 0.01 0.02 0.00 0.00 0.03 0.01 0.01 24 6 -0.01 0.05 0.00 -0.07 -0.02 -0.13 -0.00 -0.03 -0.01 25 6 -0.03 0.17 0.06 0.00 -0.01 0.00 0.02 -0.00 0.01 26 6 -0.02 0.02 0.01 -0.15 -0.06 -0.02 -0.01 -0.02 0.00 27 6 0.00 0.03 -0.00 0.02 -0.00 -0.11 -0.02 -0.02 -0.00 28 6 -0.00 -0.03 0.01 -0.10 -0.03 0.13 -0.02 0.01 0.01 29 6 0.02 -0.02 -0.00 0.08 0.02 0.04 -0.03 0.00 0.00 30 6 0.02 -0.05 0.00 0.00 0.01 0.16 -0.03 0.02 0.01 31 6 0.01 -0.03 0.00 -0.01 -0.01 0.13 -0.03 0.01 0.01 32 1 0.01 -0.13 -0.05 -0.06 -0.03 -0.01 0.04 0.00 0.01 33 1 0.03 0.18 -0.17 0.01 -0.00 -0.01 -0.00 0.01 -0.02 34 1 0.11 0.15 -0.03 0.02 0.00 0.01 0.02 -0.01 -0.01 35 1 0.13 0.01 -0.01 0.44 -0.04 0.24 -0.36 0.20 -0.20 36 1 0.01 0.21 -0.23 0.26 0.16 -0.25 0.00 -0.47 0.35 37 1 -0.18 -0.07 -0.17 -0.05 -0.04 0.13 0.57 0.18 -0.05 38 1 -0.02 -0.13 -0.10 0.02 -0.04 -0.01 -0.01 -0.01 -0.00 39 1 0.13 0.01 0.19 0.02 0.01 0.00 0.04 0.02 0.05 40 1 -0.06 -0.03 -0.02 0.01 -0.01 -0.00 -0.00 -0.02 -0.00 41 1 0.15 0.10 0.06 0.01 0.01 0.00 0.03 0.06 0.03 42 1 -0.05 -0.11 -0.12 0.01 -0.01 0.00 -0.01 -0.03 -0.02 43 1 -0.04 0.21 0.03 0.11 -0.05 -0.17 -0.01 -0.11 -0.03 44 1 -0.01 0.27 0.16 0.00 -0.00 0.01 0.04 0.01 0.02 45 1 -0.04 0.03 0.01 -0.26 -0.09 -0.04 -0.01 -0.03 -0.00 46 1 0.01 0.05 -0.01 0.08 0.02 -0.19 -0.02 -0.04 0.00 47 1 -0.01 -0.06 0.01 -0.16 -0.05 0.22 -0.02 0.02 0.01 48 1 0.04 -0.03 -0.01 0.20 0.05 0.05 -0.02 0.01 0.01 19 20 21 A A A Frequencies -- 236.2846 236.5203 274.8220 Red. masses -- 7.4397 2.2248 6.0571 Frc consts -- 0.2447 0.0733 0.2695 IR Inten -- 0.7723 0.3252 0.5275 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.00 -0.08 0.04 -0.07 0.06 0.03 -0.09 2 9 0.07 -0.30 -0.06 -0.02 -0.01 0.05 -0.07 -0.00 -0.00 3 9 0.06 -0.21 -0.06 0.04 0.01 -0.02 -0.04 -0.04 0.02 4 8 -0.00 -0.03 -0.01 -0.02 0.01 -0.02 0.03 0.08 0.03 5 7 -0.02 -0.01 -0.02 -0.03 -0.04 0.01 0.04 0.09 0.06 6 7 -0.00 0.02 0.00 0.02 0.08 -0.02 0.12 -0.17 -0.11 7 7 -0.01 0.00 -0.01 -0.00 -0.05 0.01 0.01 0.07 0.03 8 7 0.00 0.00 0.01 0.02 0.00 -0.00 -0.05 0.04 -0.03 9 7 -0.00 -0.01 -0.00 0.02 -0.02 0.02 -0.13 0.06 0.09 10 6 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 11 6 0.00 -0.00 -0.00 0.01 0.04 -0.02 0.08 -0.01 -0.03 12 6 -0.01 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.02 0.03 13 6 -0.01 0.06 0.02 0.01 -0.01 0.03 0.01 -0.02 -0.01 14 6 0.02 -0.01 0.00 0.03 -0.06 0.07 0.19 -0.16 0.09 15 6 -0.00 0.02 0.00 0.00 0.09 -0.04 0.10 -0.05 -0.08 16 6 -0.04 0.18 0.05 0.01 -0.01 0.04 -0.01 -0.00 -0.02 17 6 0.01 -0.00 0.01 0.03 0.00 0.03 -0.02 -0.00 -0.00 18 6 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.06 -0.07 -0.05 19 6 -0.11 0.48 0.11 0.01 -0.00 0.02 -0.02 0.02 -0.01 20 6 0.02 -0.05 -0.01 0.04 0.01 0.02 -0.04 0.03 0.00 21 6 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.01 0.08 0.02 22 6 0.00 -0.01 -0.00 -0.04 -0.07 -0.01 0.06 -0.03 -0.05 23 6 -0.03 0.17 0.04 0.03 0.01 0.01 -0.04 0.01 -0.00 24 6 0.00 -0.01 -0.00 0.02 -0.03 0.03 -0.01 0.09 0.04 25 6 0.00 0.01 0.01 0.03 -0.02 0.00 -0.05 0.03 -0.03 26 6 0.00 -0.01 -0.00 0.04 -0.01 0.01 -0.05 0.12 0.09 27 6 -0.00 -0.01 -0.00 -0.01 -0.02 0.02 -0.08 0.12 0.06 28 6 -0.00 0.00 0.00 0.02 0.02 -0.02 -0.04 -0.04 0.03 29 6 -0.00 0.00 0.00 -0.03 0.00 -0.00 -0.07 -0.02 0.01 30 6 -0.00 0.01 0.00 -0.02 0.02 -0.02 -0.07 -0.17 -0.01 31 6 -0.00 0.00 0.00 -0.01 0.02 -0.02 -0.09 -0.16 0.00 32 1 0.01 -0.01 -0.00 0.03 0.07 0.02 0.10 0.02 0.00 33 1 -0.01 0.01 0.01 -0.02 0.01 0.02 -0.01 -0.02 0.09 34 1 -0.02 -0.01 -0.01 -0.01 -0.04 -0.01 -0.07 0.02 0.01 35 1 -0.04 0.03 -0.03 0.45 -0.36 0.25 0.23 -0.25 0.08 36 1 0.01 -0.08 0.04 0.11 0.28 -0.25 0.24 -0.30 0.05 37 1 0.10 0.02 -0.01 -0.44 -0.20 0.28 0.24 -0.08 0.28 38 1 -0.00 -0.03 -0.03 -0.02 0.01 -0.01 -0.02 0.08 0.05 39 1 0.04 -0.13 -0.01 0.04 0.00 0.05 -0.03 0.00 -0.01 40 1 -0.13 0.56 0.13 -0.00 -0.00 0.00 -0.01 0.03 0.00 41 1 0.09 -0.33 -0.07 0.04 0.01 0.02 -0.03 0.05 0.00 42 1 -0.01 -0.02 -0.02 -0.04 0.00 -0.00 0.02 0.11 0.04 43 1 0.00 -0.03 -0.01 -0.06 -0.15 -0.00 0.03 0.06 -0.03 44 1 0.01 0.02 0.02 0.06 -0.03 0.00 -0.09 -0.01 -0.06 45 1 0.00 -0.01 -0.00 0.06 -0.00 0.01 -0.09 0.19 0.11 46 1 0.00 -0.01 -0.00 -0.02 -0.04 0.05 -0.11 0.17 0.11 47 1 -0.00 0.00 0.00 0.03 0.03 -0.04 -0.02 -0.04 -0.00 48 1 -0.00 0.00 0.00 -0.06 0.00 -0.00 -0.05 -0.02 0.01 22 23 24 A A A Frequencies -- 281.7056 283.0979 295.9177 Red. masses -- 7.0177 5.2485 8.6325 Frc consts -- 0.3281 0.2478 0.4454 IR Inten -- 0.2078 0.5104 3.9864 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.09 -0.08 0.15 0.08 0.03 -0.02 0.07 -0.08 2 9 -0.05 -0.00 -0.00 0.01 -0.00 0.01 -0.20 -0.05 -0.00 3 9 -0.03 -0.02 0.01 0.02 0.01 -0.02 -0.10 -0.04 0.15 4 8 -0.00 0.08 -0.01 -0.09 0.05 -0.09 0.43 -0.13 0.23 5 7 0.01 0.02 0.01 -0.06 -0.11 -0.05 0.05 -0.02 -0.14 6 7 0.09 0.09 -0.02 0.06 0.04 -0.00 0.02 0.14 -0.02 7 7 -0.00 0.02 0.01 -0.01 -0.10 -0.03 -0.00 0.07 -0.11 8 7 -0.01 0.02 -0.01 0.07 -0.04 0.02 0.02 -0.06 0.07 9 7 -0.09 -0.17 0.03 -0.12 0.00 0.07 -0.03 -0.02 0.02 10 6 0.03 0.01 -0.02 0.01 0.03 -0.03 0.08 -0.02 0.08 11 6 0.08 0.00 -0.04 0.03 0.08 -0.00 0.01 0.00 0.05 12 6 -0.00 0.00 0.01 0.01 -0.03 -0.04 0.02 0.01 0.01 13 6 0.01 -0.02 -0.01 0.00 0.01 0.01 0.03 0.03 -0.02 14 6 -0.01 -0.06 0.01 -0.22 0.14 -0.06 -0.05 0.12 -0.04 15 6 0.10 -0.02 -0.06 0.06 0.06 0.00 0.02 0.09 -0.04 16 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.05 17 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 18 6 0.04 0.15 0.04 0.07 -0.03 -0.02 0.01 0.01 -0.01 19 6 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.05 20 6 -0.02 0.02 0.00 0.01 -0.01 -0.00 -0.05 -0.03 -0.02 21 6 -0.00 0.03 0.01 -0.02 -0.09 -0.03 0.07 -0.10 -0.06 22 6 0.02 0.32 0.06 0.15 -0.09 -0.04 0.01 -0.09 -0.04 23 6 -0.03 0.01 -0.00 0.01 -0.00 -0.00 -0.07 -0.02 -0.02 24 6 0.05 -0.10 0.01 0.01 0.03 0.02 0.02 -0.01 0.02 25 6 -0.01 0.01 -0.01 0.07 -0.05 0.02 -0.02 0.05 0.04 26 6 0.04 -0.21 -0.00 -0.03 0.04 0.07 0.01 -0.01 0.02 27 6 -0.03 -0.20 -0.02 -0.06 0.04 0.04 -0.01 -0.01 0.02 28 6 -0.03 0.01 0.03 -0.04 -0.02 0.04 -0.00 -0.00 0.00 29 6 -0.09 -0.03 0.01 -0.07 -0.02 0.02 -0.03 -0.01 0.00 30 6 -0.14 0.17 0.09 -0.08 -0.09 0.02 -0.03 -0.00 0.00 31 6 -0.16 0.14 0.08 -0.11 -0.09 0.03 -0.04 -0.00 0.00 32 1 0.10 0.04 0.01 0.04 0.11 0.03 0.06 -0.05 0.07 33 1 -0.01 0.00 0.04 0.00 0.03 -0.07 0.01 -0.01 0.10 34 1 -0.03 -0.01 -0.01 0.06 -0.07 -0.04 -0.10 0.11 0.00 35 1 0.03 -0.18 -0.02 -0.20 0.07 -0.08 -0.03 0.19 0.00 36 1 -0.03 0.02 0.02 -0.29 0.41 0.00 -0.06 0.24 -0.06 37 1 -0.12 -0.09 0.06 -0.41 0.01 -0.19 -0.11 0.06 -0.17 38 1 -0.03 0.08 0.03 -0.08 0.06 -0.03 0.33 -0.16 -0.01 39 1 -0.02 -0.00 -0.01 0.01 -0.00 0.01 -0.05 -0.00 -0.04 40 1 -0.00 0.02 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.03 41 1 -0.02 0.03 0.00 0.01 -0.02 -0.00 -0.01 -0.03 -0.04 42 1 0.00 0.04 0.01 -0.04 -0.10 -0.04 0.12 -0.21 -0.07 43 1 0.00 0.43 0.09 0.19 -0.14 -0.07 0.01 -0.21 -0.05 44 1 -0.02 -0.00 -0.02 0.12 -0.02 0.05 -0.07 0.12 0.11 45 1 0.05 -0.34 -0.06 -0.06 0.08 0.08 0.02 0.00 0.03 46 1 -0.05 -0.32 0.01 -0.09 0.06 0.09 -0.03 -0.03 0.04 47 1 0.01 0.03 -0.02 -0.02 -0.01 0.01 0.01 0.01 -0.02 48 1 -0.09 -0.05 0.00 -0.05 -0.01 0.02 -0.04 -0.00 0.01 25 26 27 A A A Frequencies -- 315.3281 336.5494 354.4956 Red. masses -- 7.7119 7.3201 4.4611 Frc consts -- 0.4518 0.4885 0.3303 IR Inten -- 1.7381 8.6995 2.6460 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.09 -0.00 0.00 -0.02 -0.01 -0.04 -0.04 2 9 -0.24 -0.08 0.08 0.24 0.08 -0.05 0.05 -0.03 -0.03 3 9 0.00 -0.02 0.15 -0.03 0.02 -0.22 -0.09 0.08 -0.08 4 8 0.01 0.40 -0.03 -0.04 0.22 0.24 0.07 -0.01 0.01 5 7 -0.02 -0.10 -0.13 0.08 -0.03 -0.19 -0.11 -0.08 -0.01 6 7 -0.04 -0.08 0.04 0.00 0.00 -0.01 0.02 -0.07 -0.03 7 7 -0.02 -0.05 -0.10 0.01 0.08 -0.17 -0.04 -0.11 0.01 8 7 0.08 -0.06 0.04 0.04 -0.10 0.07 0.05 0.02 -0.00 9 7 0.04 0.02 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.09 0.11 -0.10 -0.06 -0.03 0.10 0.04 0.08 0.03 11 6 0.01 0.07 -0.07 -0.00 -0.02 0.02 -0.01 0.06 0.03 12 6 0.01 -0.03 -0.04 -0.07 -0.04 0.04 0.16 0.09 -0.02 13 6 0.05 0.05 0.01 -0.05 -0.06 0.01 -0.04 0.20 0.06 14 6 0.02 -0.09 0.06 0.02 -0.04 0.04 0.08 0.04 0.08 15 6 -0.04 -0.05 0.05 0.00 0.00 -0.01 0.01 -0.00 -0.01 16 6 0.03 0.02 0.00 -0.04 -0.03 0.02 -0.04 0.07 0.01 17 6 0.02 0.03 0.01 -0.05 -0.03 0.03 -0.07 0.10 0.05 18 6 -0.03 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.05 0.03 -0.05 -0.09 -0.03 0.10 -0.04 -0.06 0.02 20 6 0.03 -0.02 -0.04 -0.06 -0.00 0.09 -0.01 -0.18 0.02 21 6 0.03 -0.13 -0.07 0.12 -0.15 -0.09 -0.08 -0.03 -0.01 22 6 -0.03 0.03 0.03 -0.00 0.00 -0.00 -0.03 0.07 0.01 23 6 0.03 -0.00 -0.02 -0.07 -0.01 0.06 -0.06 -0.12 -0.00 24 6 -0.04 0.01 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 25 6 0.04 -0.01 0.01 -0.03 0.05 0.02 0.08 -0.03 0.02 26 6 -0.05 0.01 -0.05 0.01 -0.00 0.01 0.00 0.00 0.00 27 6 0.02 0.02 -0.05 -0.00 -0.00 0.01 -0.00 0.01 0.01 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.05 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 30 6 0.05 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 31 6 0.07 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 32 1 -0.11 0.19 -0.09 0.03 -0.05 0.04 -0.02 0.08 0.04 33 1 -0.01 -0.00 0.09 -0.05 -0.17 0.14 0.15 0.29 -0.29 34 1 -0.09 -0.06 -0.09 -0.24 0.16 0.05 0.45 0.06 0.10 35 1 -0.00 -0.20 -0.02 0.09 -0.08 0.07 0.07 0.07 0.09 36 1 0.02 -0.20 0.11 0.04 -0.00 -0.02 0.11 -0.07 0.04 37 1 0.06 -0.03 0.21 -0.05 -0.05 0.08 0.16 0.09 0.13 38 1 -0.13 0.40 0.15 -0.24 0.19 0.25 0.10 -0.01 -0.04 39 1 0.03 0.05 0.02 -0.07 -0.02 0.01 -0.11 0.14 0.03 40 1 0.05 0.03 -0.05 -0.07 -0.01 0.12 -0.00 -0.08 0.04 41 1 0.06 -0.03 -0.05 -0.10 0.01 0.10 0.02 -0.29 -0.01 42 1 0.05 -0.19 -0.09 0.20 -0.29 -0.11 -0.13 -0.01 -0.03 43 1 -0.03 0.08 0.03 -0.01 0.00 -0.00 -0.05 0.14 0.03 44 1 0.05 0.05 0.07 -0.11 0.14 0.11 0.17 -0.01 0.04 45 1 -0.07 0.00 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 46 1 0.05 0.05 -0.10 -0.00 -0.00 0.02 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.01 0.01 -0.01 0.00 0.01 -0.00 48 1 0.08 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 28 29 30 A A A Frequencies -- 382.2458 395.8788 407.8729 Red. masses -- 6.3350 5.1034 2.9016 Frc consts -- 0.5454 0.4712 0.2844 IR Inten -- 0.6657 5.1057 0.2074 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.04 0.09 -0.06 -0.05 -0.05 0.00 -0.00 0.00 2 9 0.00 -0.00 0.06 -0.01 0.02 0.00 -0.00 -0.00 0.02 3 9 -0.07 0.01 -0.21 -0.02 -0.08 -0.06 0.01 0.02 -0.02 4 8 0.23 0.09 -0.05 0.05 0.02 -0.03 0.03 -0.02 -0.03 5 7 -0.03 0.03 0.08 -0.02 -0.02 0.02 0.01 0.01 0.00 6 7 -0.01 0.10 0.08 0.05 -0.10 -0.02 0.00 -0.01 -0.00 7 7 -0.01 -0.00 0.07 0.01 -0.05 0.02 0.01 0.01 -0.00 8 7 -0.03 0.06 -0.04 0.02 -0.01 -0.00 -0.00 -0.01 0.00 9 7 -0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.00 0.01 0.00 10 6 0.13 0.01 -0.11 0.05 0.04 -0.01 0.00 0.01 -0.03 11 6 0.07 -0.05 -0.16 0.03 0.16 0.12 -0.01 0.02 -0.01 12 6 0.07 0.01 -0.04 0.05 0.04 -0.04 -0.06 -0.03 -0.00 13 6 0.05 -0.07 -0.00 0.07 -0.19 -0.04 -0.00 0.02 -0.00 14 6 -0.06 -0.16 -0.14 -0.01 0.22 0.15 0.00 0.01 0.00 15 6 0.01 -0.02 0.00 0.03 0.04 0.02 -0.00 0.01 0.00 16 6 0.01 -0.04 0.03 0.03 -0.09 -0.03 0.01 0.01 0.01 17 6 -0.05 -0.08 0.05 0.03 -0.20 -0.03 -0.01 0.02 0.00 18 6 0.00 0.03 0.04 0.01 -0.04 0.01 0.00 -0.01 -0.00 19 6 -0.05 -0.02 0.09 -0.02 0.02 0.02 0.00 -0.00 0.02 20 6 -0.08 0.00 0.14 -0.06 0.16 0.07 -0.00 -0.03 0.01 21 6 -0.05 0.09 0.04 -0.01 -0.01 0.02 0.01 -0.00 0.00 22 6 0.04 -0.12 0.02 -0.06 0.07 0.04 0.00 0.00 0.00 23 6 -0.11 -0.01 0.09 -0.07 0.12 0.04 0.01 -0.02 0.02 24 6 -0.03 0.02 -0.04 -0.02 -0.00 -0.04 0.00 0.00 0.00 25 6 -0.00 -0.00 -0.02 0.03 -0.04 0.00 -0.01 -0.00 0.00 26 6 -0.04 -0.00 -0.04 -0.04 -0.00 -0.04 0.03 -0.18 -0.06 27 6 -0.00 -0.00 -0.06 -0.01 0.03 -0.04 -0.03 0.19 0.07 28 6 -0.03 -0.02 -0.00 -0.03 0.02 0.01 -0.03 0.19 0.06 29 6 0.02 0.00 -0.02 0.02 0.01 -0.02 0.03 -0.18 -0.06 30 6 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 -0.01 -0.00 31 6 0.02 0.02 0.04 0.03 -0.02 0.02 0.00 -0.02 -0.01 32 1 0.01 -0.01 -0.19 0.02 0.23 0.15 -0.01 0.03 -0.01 33 1 0.06 0.10 -0.09 0.06 0.10 -0.17 -0.06 -0.08 0.14 34 1 0.16 -0.09 -0.05 0.20 0.00 0.00 -0.18 -0.06 -0.07 35 1 -0.11 -0.30 -0.26 -0.01 0.26 0.17 -0.00 0.01 0.00 36 1 -0.13 -0.11 -0.00 -0.01 0.26 0.14 0.00 -0.00 0.01 37 1 -0.13 -0.17 -0.08 -0.01 0.20 0.08 0.01 0.02 0.01 38 1 0.18 0.08 -0.02 0.02 0.02 -0.05 0.06 -0.01 -0.04 39 1 -0.11 -0.09 -0.01 0.03 -0.30 -0.07 -0.02 0.04 0.00 40 1 0.03 -0.01 0.17 0.02 -0.00 0.04 0.01 0.00 0.03 41 1 -0.12 0.04 0.15 -0.09 0.28 0.09 -0.02 -0.04 0.01 42 1 -0.08 0.16 0.05 -0.03 -0.00 0.01 0.02 -0.01 0.00 43 1 0.06 -0.23 -0.00 -0.11 0.16 0.09 -0.01 0.06 0.01 44 1 0.02 -0.05 -0.07 0.06 -0.04 -0.00 -0.02 -0.00 -0.00 45 1 -0.07 -0.01 -0.04 -0.07 -0.02 -0.04 0.07 -0.41 -0.14 46 1 0.02 -0.01 -0.09 0.01 0.07 -0.06 -0.07 0.39 0.14 47 1 -0.04 -0.05 0.02 -0.05 0.02 0.04 -0.06 0.40 0.14 48 1 0.06 0.00 -0.02 0.05 0.00 -0.02 0.07 -0.41 -0.14 31 32 33 A A A Frequencies -- 409.5585 440.5130 465.1853 Red. masses -- 2.7556 5.8566 5.2776 Frc consts -- 0.2723 0.6696 0.6729 IR Inten -- 1.1733 0.1530 0.1206 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.00 -0.09 0.01 -0.03 0.02 0.04 -0.00 2 9 0.01 0.01 -0.05 0.03 0.02 -0.04 -0.01 -0.01 0.01 3 9 -0.02 -0.04 0.07 -0.03 0.01 0.04 0.01 -0.00 -0.01 4 8 -0.08 0.05 0.11 -0.08 -0.06 0.00 0.01 0.01 -0.02 5 7 -0.04 -0.02 0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 6 7 -0.01 0.05 0.01 0.21 -0.03 0.11 -0.03 -0.12 -0.07 7 7 -0.02 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.01 0.00 8 7 0.01 0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 9 7 0.00 -0.01 -0.00 -0.05 -0.03 -0.04 0.04 -0.12 -0.03 10 6 -0.01 -0.04 0.09 0.01 -0.02 0.05 0.00 0.02 -0.02 11 6 0.01 -0.08 -0.01 0.13 0.01 0.00 -0.05 0.01 0.04 12 6 0.17 0.07 0.01 -0.03 -0.01 0.05 -0.01 0.00 -0.01 13 6 0.01 -0.05 0.01 -0.00 0.02 0.03 0.00 0.02 -0.01 14 6 -0.01 -0.07 -0.04 -0.02 0.00 0.00 0.02 0.04 0.04 15 6 0.00 -0.03 -0.01 0.14 0.00 -0.02 -0.02 -0.07 -0.01 16 6 -0.02 -0.02 -0.03 -0.02 0.01 -0.02 0.01 0.02 0.00 17 6 0.04 -0.05 -0.01 -0.01 0.10 0.03 0.00 -0.04 -0.02 18 6 -0.00 0.02 0.00 0.12 -0.00 0.17 -0.05 0.06 -0.03 19 6 -0.01 0.01 -0.06 -0.02 0.02 -0.03 0.01 -0.02 0.01 20 6 0.01 0.06 -0.04 0.03 -0.06 -0.04 -0.01 0.02 0.02 21 6 -0.04 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 22 6 0.01 -0.06 -0.01 0.02 -0.11 0.17 0.02 -0.12 -0.08 23 6 -0.01 0.05 -0.05 0.01 -0.06 -0.05 -0.00 0.02 0.02 24 6 -0.00 0.01 0.01 -0.05 0.13 -0.12 -0.04 0.29 0.14 25 6 0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 0.01 -0.06 -0.02 -0.11 0.01 -0.12 0.02 0.02 0.04 27 6 -0.01 0.05 0.02 -0.02 0.05 -0.19 -0.00 0.02 0.06 28 6 -0.01 0.05 0.02 -0.07 -0.06 -0.01 0.05 -0.17 -0.06 29 6 0.01 -0.06 -0.02 0.06 -0.01 -0.10 0.02 -0.19 -0.04 30 6 -0.00 0.01 0.00 -0.01 0.03 0.04 -0.01 0.09 0.02 31 6 -0.00 0.01 0.00 0.02 0.04 0.17 -0.06 0.31 0.06 32 1 0.04 -0.12 -0.01 0.20 -0.02 0.05 -0.07 0.04 0.03 33 1 0.19 0.23 -0.42 -0.04 -0.04 0.17 -0.01 -0.01 0.02 34 1 0.54 0.18 0.21 -0.14 0.01 0.01 -0.03 -0.02 -0.03 35 1 0.01 -0.08 -0.04 -0.05 -0.07 -0.07 0.03 0.10 0.09 36 1 -0.01 -0.03 -0.04 -0.08 0.10 0.10 0.05 -0.01 -0.01 37 1 -0.04 -0.09 -0.06 -0.09 -0.04 -0.03 0.07 0.06 0.04 38 1 -0.20 0.04 0.12 -0.06 -0.06 -0.03 0.03 0.02 -0.01 39 1 0.07 -0.09 -0.00 -0.02 0.19 0.06 0.01 -0.08 -0.03 40 1 -0.04 -0.00 -0.09 -0.05 0.09 -0.03 0.03 -0.07 0.01 41 1 0.05 0.10 -0.05 0.07 -0.07 -0.05 -0.03 0.01 0.02 42 1 -0.06 0.04 -0.01 0.02 -0.02 -0.01 -0.00 -0.01 -0.00 43 1 0.02 -0.10 -0.02 -0.11 -0.16 0.28 0.05 -0.10 -0.11 44 1 0.06 0.02 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 45 1 0.03 -0.14 -0.05 -0.23 -0.07 -0.16 0.09 -0.18 -0.03 46 1 -0.02 0.11 0.04 0.03 0.02 -0.27 0.02 -0.17 0.01 47 1 -0.02 0.11 0.04 -0.10 -0.17 0.02 0.10 -0.43 -0.17 48 1 0.02 -0.15 -0.05 0.20 -0.08 -0.12 0.03 -0.47 -0.13 34 35 36 A A A Frequencies -- 481.6605 517.0828 526.8539 Red. masses -- 3.0658 6.3633 5.7796 Frc consts -- 0.4191 1.0024 0.9452 IR Inten -- 8.8987 6.1123 31.2972 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.01 -0.22 -0.01 -0.18 0.06 -0.04 0.19 3 9 0.00 -0.02 0.00 0.23 0.06 -0.03 0.14 0.03 0.01 4 8 -0.00 -0.03 -0.01 -0.04 0.00 0.07 0.12 0.04 0.13 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.03 6 7 0.02 0.00 0.02 0.03 -0.00 0.03 0.05 -0.05 0.05 7 7 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.02 -0.00 0.03 8 7 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.02 9 7 -0.01 0.00 0.00 -0.02 -0.00 0.00 -0.05 -0.02 0.00 10 6 -0.01 0.03 0.01 -0.07 -0.03 0.02 -0.19 -0.03 -0.08 11 6 -0.01 0.00 -0.04 -0.03 -0.03 0.02 -0.09 0.03 -0.04 12 6 -0.02 0.00 0.04 0.03 0.00 -0.02 -0.02 -0.04 -0.15 13 6 -0.05 0.19 0.05 -0.01 0.04 -0.14 -0.19 -0.02 -0.06 14 6 0.01 -0.04 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.04 0.11 -0.00 16 6 -0.05 0.20 0.05 -0.02 0.04 -0.15 -0.03 -0.02 0.15 17 6 0.04 -0.18 -0.04 0.01 0.04 -0.15 -0.13 -0.00 -0.12 18 6 0.02 -0.00 0.02 0.03 -0.00 0.03 0.06 -0.04 0.05 19 6 0.03 -0.15 -0.04 -0.01 -0.06 0.21 0.00 -0.01 0.01 20 6 -0.02 0.09 0.02 -0.01 -0.05 0.20 -0.10 0.02 -0.19 21 6 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.02 22 6 0.01 -0.00 0.03 0.01 -0.00 0.03 0.02 0.02 0.07 23 6 -0.02 0.11 0.02 0.09 -0.04 0.26 0.10 0.03 -0.04 24 6 0.00 -0.00 -0.02 0.01 0.00 -0.02 0.03 0.03 -0.02 25 6 0.00 0.00 0.01 0.00 0.00 -0.00 0.01 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.02 -0.02 27 6 -0.00 0.00 -0.02 0.00 0.01 -0.02 0.01 0.03 -0.04 28 6 -0.00 0.01 0.00 0.00 0.00 -0.00 0.02 -0.01 -0.01 29 6 0.00 0.01 -0.01 0.01 0.01 -0.02 0.02 0.00 -0.04 30 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 31 6 0.00 -0.02 0.02 -0.00 -0.01 0.02 -0.02 0.01 0.07 32 1 0.00 -0.01 -0.04 -0.00 -0.06 0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.02 0.16 0.05 0.02 -0.24 0.04 -0.06 -0.57 34 1 -0.13 -0.01 -0.01 0.20 0.07 0.08 0.33 0.02 0.02 35 1 0.01 -0.07 -0.04 0.01 0.04 0.03 0.03 -0.02 0.01 36 1 0.01 -0.07 -0.02 0.01 0.00 -0.04 0.02 -0.06 -0.07 37 1 0.01 -0.02 0.03 0.01 -0.01 -0.03 0.01 0.02 0.04 38 1 -0.10 -0.05 -0.12 -0.18 -0.02 0.00 -0.02 0.01 0.04 39 1 0.14 -0.57 -0.12 -0.11 0.02 -0.26 -0.03 -0.01 -0.04 40 1 0.12 -0.58 -0.14 0.17 -0.06 0.35 -0.17 -0.04 -0.15 41 1 0.00 0.02 -0.00 -0.31 -0.14 0.30 -0.21 -0.02 -0.15 42 1 -0.00 -0.04 -0.02 -0.01 0.01 -0.00 0.01 0.05 0.04 43 1 -0.00 -0.00 0.04 -0.02 -0.02 0.06 -0.04 0.08 0.12 44 1 0.01 0.01 0.02 0.01 0.00 -0.00 0.01 -0.03 -0.02 45 1 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.02 46 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 0.02 -0.04 47 1 -0.01 0.01 0.01 0.01 0.01 -0.00 0.04 -0.02 -0.03 48 1 0.02 0.02 -0.00 0.02 0.02 -0.01 0.07 -0.00 -0.04 37 38 39 A A A Frequencies -- 537.0209 567.2701 574.7684 Red. masses -- 8.9424 4.2797 5.7221 Frc consts -- 1.5195 0.8114 1.1138 IR Inten -- 10.6150 13.5929 9.6823 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.14 0.01 -0.04 0.05 0.01 0.01 -0.01 2 9 0.00 -0.01 0.02 0.00 0.02 -0.05 0.00 -0.00 0.00 3 9 0.02 0.01 0.00 0.00 -0.01 0.02 -0.01 -0.00 -0.00 4 8 0.01 0.01 0.01 0.03 -0.03 0.02 -0.02 0.02 -0.02 5 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 6 7 0.04 -0.00 0.04 0.01 0.01 -0.03 -0.03 0.02 -0.01 7 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 7 0.29 0.10 -0.15 0.03 -0.09 -0.05 -0.08 0.02 -0.11 10 6 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.00 11 6 0.01 0.00 -0.01 0.03 0.06 -0.08 -0.04 -0.04 0.04 12 6 -0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.00 -0.01 13 6 -0.03 0.00 -0.01 -0.00 -0.02 0.03 0.01 0.01 0.00 14 6 -0.00 -0.01 -0.01 -0.01 -0.03 -0.05 0.00 0.01 0.02 15 6 0.01 0.02 -0.01 -0.02 0.17 -0.01 -0.01 -0.06 -0.00 16 6 -0.01 0.01 0.02 -0.04 -0.04 -0.02 0.01 0.01 -0.00 17 6 -0.02 0.00 -0.02 0.04 0.01 0.04 0.01 -0.01 0.00 18 6 -0.08 -0.05 0.11 0.01 -0.11 -0.04 -0.01 0.02 -0.01 19 6 0.00 -0.01 0.00 -0.05 -0.00 0.01 0.01 -0.00 -0.00 20 6 -0.01 0.00 -0.02 0.04 0.00 0.03 0.00 0.00 0.01 21 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 22 6 0.06 -0.01 0.13 -0.03 0.08 -0.00 -0.01 -0.00 -0.02 23 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 24 6 -0.25 -0.08 0.10 0.01 -0.13 -0.03 0.07 -0.04 0.10 25 6 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.01 26 6 -0.26 -0.04 -0.00 -0.03 0.08 0.04 0.06 -0.02 0.09 27 6 -0.17 -0.08 0.14 -0.02 0.09 0.04 0.06 -0.01 0.08 28 6 -0.25 -0.03 -0.03 -0.01 -0.05 -0.03 -0.10 0.04 -0.17 29 6 -0.13 -0.07 0.15 -0.00 -0.06 -0.03 -0.06 0.06 -0.20 30 6 0.08 0.03 -0.04 0.03 -0.20 -0.08 -0.07 0.02 -0.13 31 6 0.30 0.06 -0.06 -0.02 0.28 0.12 0.20 -0.10 0.44 32 1 0.02 -0.01 0.00 0.06 0.03 -0.08 -0.05 -0.02 0.03 33 1 0.00 -0.01 -0.07 -0.00 0.01 0.03 -0.00 0.00 0.00 34 1 0.04 -0.00 0.00 -0.01 0.02 0.02 -0.00 -0.01 -0.02 35 1 -0.01 -0.01 -0.02 -0.02 -0.17 -0.13 0.02 0.08 0.07 36 1 -0.01 0.01 0.00 -0.04 -0.04 0.03 0.03 -0.00 -0.04 37 1 -0.01 -0.01 -0.01 -0.06 -0.02 0.06 0.03 0.01 -0.03 38 1 -0.03 -0.00 -0.01 -0.27 -0.10 -0.22 0.39 0.10 0.25 39 1 -0.01 -0.01 -0.01 0.04 0.01 0.04 0.01 0.00 0.01 40 1 -0.01 -0.02 -0.02 -0.07 0.04 0.00 0.02 -0.02 0.00 41 1 -0.04 -0.01 -0.01 0.07 0.01 0.02 0.01 0.00 0.01 42 1 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 43 1 0.03 -0.00 0.15 -0.01 0.18 -0.01 0.02 -0.05 -0.05 44 1 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.02 -0.01 -0.01 45 1 -0.17 -0.04 -0.00 -0.06 0.40 0.15 0.23 0.04 0.11 46 1 -0.12 -0.05 0.08 -0.07 0.39 0.15 -0.04 -0.05 0.22 47 1 -0.36 -0.11 0.13 -0.06 0.22 0.06 -0.01 0.14 -0.30 48 1 -0.33 -0.09 0.13 -0.07 0.20 0.06 -0.22 0.06 -0.21 40 41 42 A A A Frequencies -- 578.0405 580.3558 607.8042 Red. masses -- 2.4314 2.0383 2.8327 Frc consts -- 0.4787 0.4045 0.6166 IR Inten -- 59.2271 26.7287 29.4508 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.03 -0.06 0.01 -0.01 0.01 -0.02 -0.04 0.07 2 9 -0.00 -0.01 0.03 0.02 0.02 -0.09 -0.03 -0.02 0.07 3 9 -0.02 0.00 -0.02 0.02 -0.01 0.05 -0.00 0.00 -0.04 4 8 -0.04 0.04 -0.03 0.02 0.01 -0.02 -0.09 -0.06 0.03 5 7 -0.02 -0.01 -0.01 -0.02 -0.01 -0.02 -0.01 -0.00 -0.02 6 7 -0.01 0.04 0.06 0.01 -0.02 -0.00 0.04 0.01 -0.08 7 7 0.00 0.01 0.01 0.01 0.01 0.01 -0.00 0.00 -0.02 8 7 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.01 9 7 0.00 -0.05 0.01 0.00 0.01 0.01 0.03 0.01 -0.01 10 6 0.01 -0.02 -0.01 -0.03 0.01 -0.02 -0.00 -0.00 0.07 11 6 -0.03 -0.08 0.08 -0.01 0.03 -0.04 0.08 0.01 -0.02 12 6 0.00 -0.02 -0.03 -0.02 -0.01 -0.06 0.02 0.05 0.07 13 6 0.01 0.02 -0.02 -0.05 -0.02 0.05 0.03 0.03 -0.05 14 6 0.00 0.02 0.03 -0.00 -0.01 -0.02 0.00 -0.03 -0.03 15 6 0.01 -0.13 0.03 -0.02 0.06 -0.00 0.04 0.14 -0.04 16 6 0.03 0.04 0.01 -0.12 -0.03 -0.01 0.10 -0.00 -0.01 17 6 -0.01 -0.01 -0.03 0.08 -0.01 0.05 -0.06 -0.01 -0.08 18 6 0.00 0.02 0.03 0.01 -0.02 0.00 0.01 -0.06 -0.04 19 6 0.04 -0.00 -0.01 -0.12 -0.04 0.02 0.10 0.02 -0.01 20 6 -0.02 -0.00 -0.01 0.08 0.01 0.03 -0.08 -0.02 -0.03 21 6 0.01 0.01 0.01 0.02 0.01 0.02 0.01 -0.01 -0.01 22 6 0.02 -0.01 0.04 0.00 0.01 0.01 -0.03 0.02 -0.04 23 6 -0.01 -0.00 0.00 0.02 0.02 -0.00 -0.02 0.04 0.03 24 6 0.01 -0.08 -0.05 -0.01 0.03 0.00 -0.02 0.02 0.01 25 6 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 26 6 0.00 0.02 -0.02 -0.00 0.00 -0.01 -0.03 0.01 0.02 27 6 -0.01 0.03 -0.02 -0.00 -0.00 -0.01 -0.01 0.00 0.01 28 6 0.03 -0.01 0.02 0.00 -0.00 0.01 -0.03 -0.02 0.00 29 6 0.02 -0.01 0.02 0.00 -0.00 0.01 -0.01 -0.01 0.01 30 6 0.03 -0.12 -0.02 -0.00 0.03 0.02 -0.00 0.02 0.01 31 6 -0.06 0.13 -0.01 -0.00 -0.02 -0.03 0.02 0.00 -0.03 32 1 -0.05 -0.06 0.08 -0.00 0.01 -0.04 0.15 -0.06 0.00 33 1 0.00 -0.00 -0.02 -0.02 -0.00 -0.06 0.02 0.08 0.06 34 1 0.01 -0.03 -0.03 0.01 -0.03 -0.05 0.04 0.10 0.10 35 1 0.01 0.16 0.12 0.01 -0.06 -0.03 -0.02 -0.12 -0.10 36 1 0.03 0.04 -0.04 -0.00 -0.03 -0.01 -0.04 0.03 0.05 37 1 0.04 -0.01 -0.10 -0.01 0.00 0.04 -0.07 -0.05 -0.01 38 1 0.60 0.16 0.43 0.77 0.15 0.41 0.66 0.08 0.42 39 1 -0.01 -0.01 -0.02 0.14 0.01 0.12 -0.09 0.01 -0.10 40 1 0.08 -0.05 0.00 -0.18 -0.06 -0.04 0.17 -0.01 0.04 41 1 -0.04 -0.00 -0.00 0.12 0.02 0.02 -0.14 -0.09 -0.02 42 1 0.03 0.03 0.02 0.04 0.02 0.04 0.02 -0.03 -0.01 43 1 -0.00 -0.15 0.05 -0.01 0.07 0.02 -0.00 0.18 -0.05 44 1 -0.03 -0.01 -0.02 -0.03 -0.02 -0.02 -0.02 0.01 0.00 45 1 -0.06 0.23 0.05 -0.01 -0.07 -0.03 -0.02 -0.06 -0.01 46 1 -0.03 0.24 0.03 0.01 -0.06 -0.04 0.00 -0.05 -0.01 47 1 -0.01 0.19 0.11 0.01 -0.07 -0.00 -0.03 -0.09 -0.01 48 1 0.03 0.18 0.09 0.02 -0.06 -0.01 -0.02 -0.08 -0.01 43 44 45 A A A Frequencies -- 612.3187 622.7523 640.2193 Red. masses -- 5.6666 5.2651 3.2127 Frc consts -- 1.2518 1.2031 0.7759 IR Inten -- 3.1109 10.3451 18.6660 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.03 0.10 0.04 -0.01 -0.09 -0.02 -0.01 0.00 2 9 0.02 -0.05 -0.02 -0.01 -0.04 -0.00 -0.01 0.02 -0.00 3 9 0.01 0.05 0.02 -0.12 0.01 -0.03 -0.04 -0.03 -0.01 4 8 0.02 0.05 0.02 -0.04 0.01 0.02 0.00 0.05 0.03 5 7 -0.02 -0.02 -0.00 -0.02 -0.02 -0.01 -0.06 -0.05 -0.04 6 7 0.05 0.05 -0.13 -0.05 -0.05 0.09 0.01 0.01 -0.02 7 7 0.03 0.04 0.04 0.02 0.03 0.02 0.06 0.06 0.06 8 7 -0.03 0.01 -0.02 -0.02 0.00 -0.01 -0.05 -0.01 -0.04 9 7 0.04 0.01 -0.01 -0.03 -0.00 0.01 0.01 0.00 -0.00 10 6 0.02 -0.11 -0.04 -0.01 -0.07 -0.01 -0.00 -0.10 -0.04 11 6 0.17 -0.03 0.08 -0.08 -0.06 0.00 0.05 -0.07 0.07 12 6 -0.02 -0.10 -0.12 -0.01 -0.05 -0.03 -0.04 -0.11 -0.12 13 6 -0.01 -0.07 -0.01 0.12 -0.03 -0.00 0.03 0.04 0.02 14 6 0.01 0.06 0.07 -0.03 -0.04 -0.05 -0.00 0.01 0.02 15 6 0.14 -0.03 -0.05 -0.14 0.23 0.13 0.02 0.07 0.03 16 6 -0.10 0.30 0.08 0.08 0.18 -0.00 0.04 -0.02 -0.02 17 6 0.00 -0.02 -0.01 0.07 -0.04 0.04 0.01 0.10 0.05 18 6 -0.02 0.05 -0.06 0.03 -0.17 -0.00 0.01 -0.04 -0.03 19 6 -0.03 -0.01 0.01 0.10 0.06 -0.03 0.05 -0.06 -0.03 20 6 -0.01 0.06 0.00 0.03 0.06 0.09 0.06 -0.10 0.02 21 6 0.02 0.05 0.03 0.02 0.03 0.01 0.05 0.07 0.05 22 6 -0.05 -0.00 -0.09 0.02 0.04 0.06 -0.01 0.01 -0.02 23 6 0.07 -0.26 -0.06 -0.01 -0.21 -0.04 -0.07 0.21 0.05 24 6 -0.01 -0.02 0.01 0.00 0.05 0.00 -0.00 0.01 0.01 25 6 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.01 26 6 -0.04 -0.03 0.04 0.03 0.06 -0.02 -0.01 0.01 0.02 27 6 -0.00 -0.02 0.03 -0.00 0.03 -0.01 0.00 0.01 0.01 28 6 -0.06 -0.00 0.00 0.06 -0.02 -0.01 -0.01 -0.01 -0.00 29 6 -0.02 -0.00 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.01 30 6 0.00 -0.01 -0.02 -0.01 0.05 0.03 -0.00 0.01 0.00 31 6 0.02 0.02 -0.03 -0.01 -0.03 0.03 0.00 0.00 -0.01 32 1 0.22 -0.01 0.14 -0.11 -0.07 -0.03 0.07 -0.06 0.09 33 1 -0.01 -0.08 -0.23 -0.00 -0.03 -0.12 -0.03 -0.07 -0.23 34 1 0.09 -0.10 -0.07 0.07 -0.02 0.01 0.07 -0.11 -0.08 35 1 -0.05 0.09 0.03 -0.02 0.01 -0.02 -0.04 0.11 0.04 36 1 -0.07 0.26 0.17 -0.02 -0.02 -0.08 -0.04 0.15 0.05 37 1 -0.07 -0.04 -0.12 -0.03 -0.06 -0.10 -0.04 -0.06 -0.15 38 1 -0.12 0.04 0.09 -0.06 0.02 0.10 -0.28 0.00 -0.00 39 1 -0.00 0.05 0.02 0.00 0.04 0.01 0.03 -0.03 0.01 40 1 -0.06 -0.04 -0.03 0.21 0.16 0.10 0.16 -0.33 -0.05 41 1 -0.11 0.44 0.09 0.04 0.41 0.14 0.20 -0.51 -0.09 42 1 0.06 0.12 0.07 0.05 0.07 0.05 0.16 0.18 0.14 43 1 0.05 -0.04 -0.17 -0.11 0.37 0.18 -0.02 0.12 -0.00 44 1 -0.02 -0.01 -0.04 -0.02 -0.00 -0.02 -0.02 -0.01 -0.03 45 1 -0.04 0.01 0.05 0.05 -0.09 -0.07 -0.01 -0.03 0.00 46 1 -0.01 0.01 0.04 0.02 -0.09 -0.06 0.01 -0.02 0.00 47 1 -0.08 0.03 0.03 0.09 -0.18 -0.08 -0.01 -0.05 -0.01 48 1 -0.06 0.03 0.02 0.07 -0.16 -0.06 -0.00 -0.04 -0.02 46 47 48 A A A Frequencies -- 659.0132 660.6968 682.9276 Red. masses -- 3.8808 7.1497 3.9794 Frc consts -- 0.9930 1.8388 1.0935 IR Inten -- 16.2421 1.5905 8.0602 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 -0.01 0.02 0.01 -0.03 0.01 -0.01 0.04 2 9 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 3 9 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.09 -0.02 -0.02 4 8 0.01 0.04 -0.02 -0.00 -0.01 0.01 -0.02 -0.03 0.08 5 7 0.19 0.11 0.14 -0.05 -0.03 -0.04 0.03 0.03 0.02 6 7 -0.00 0.02 0.01 0.01 -0.04 0.06 0.06 -0.12 -0.06 7 7 -0.14 -0.05 -0.07 0.03 0.01 0.02 0.05 0.02 0.04 8 7 0.08 0.13 0.07 -0.02 -0.04 -0.02 0.10 0.06 0.07 9 7 0.00 -0.00 0.01 0.01 -0.02 0.05 0.00 -0.00 -0.00 10 6 0.02 -0.06 -0.04 -0.01 0.02 0.01 -0.11 -0.00 -0.01 11 6 0.04 -0.07 0.06 -0.02 0.02 -0.02 -0.08 0.07 -0.06 12 6 0.06 -0.12 -0.02 -0.02 0.04 0.01 -0.07 -0.03 -0.10 13 6 -0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.01 -0.01 14 6 -0.00 0.01 0.02 -0.00 -0.01 -0.02 -0.01 0.01 -0.01 15 6 0.01 0.05 0.05 -0.02 0.01 0.03 -0.01 0.06 -0.08 16 6 -0.02 0.02 0.01 0.01 -0.01 -0.00 0.08 0.02 -0.02 17 6 -0.00 0.03 0.01 0.00 -0.01 -0.00 0.08 0.01 0.02 18 6 0.01 -0.07 -0.03 -0.00 0.02 0.03 -0.03 0.21 0.07 19 6 -0.02 -0.03 -0.00 0.00 0.01 0.00 0.08 0.02 -0.02 20 6 0.02 -0.03 -0.01 -0.00 0.01 0.01 0.07 -0.00 0.07 21 6 -0.16 -0.07 -0.12 0.04 0.01 0.03 -0.06 -0.05 -0.04 22 6 -0.01 0.01 -0.00 0.01 -0.02 0.05 0.01 -0.04 0.01 23 6 -0.01 0.05 0.01 0.00 -0.02 -0.00 -0.04 -0.01 0.01 24 6 0.01 0.00 0.01 0.04 -0.02 0.07 -0.01 0.02 0.00 25 6 -0.03 0.03 -0.01 0.01 -0.01 0.01 -0.07 -0.07 -0.06 26 6 -0.03 0.00 0.05 -0.16 -0.12 0.27 0.00 -0.07 -0.03 27 6 0.05 0.02 0.01 0.35 0.04 0.05 0.00 -0.06 -0.02 28 6 -0.05 -0.02 -0.01 -0.30 -0.04 -0.01 -0.01 0.04 0.02 29 6 0.03 0.00 -0.04 0.19 0.12 -0.23 -0.01 0.04 0.02 30 6 -0.01 0.02 -0.00 -0.03 0.01 -0.07 0.01 -0.06 -0.02 31 6 -0.02 0.01 -0.04 -0.13 0.06 -0.23 0.00 0.01 -0.00 32 1 0.04 -0.05 0.07 -0.04 0.01 -0.05 -0.02 0.03 -0.03 33 1 0.08 -0.25 0.02 -0.02 0.07 0.01 -0.04 -0.08 -0.31 34 1 0.03 -0.14 -0.04 -0.01 0.05 0.02 0.10 0.02 -0.01 35 1 -0.04 0.10 0.04 0.00 -0.05 -0.03 0.05 -0.06 0.00 36 1 -0.03 0.13 0.04 0.00 -0.05 -0.02 0.04 -0.12 -0.07 37 1 -0.03 -0.06 -0.15 0.00 0.01 0.04 0.03 0.08 0.15 38 1 0.04 0.06 0.13 -0.01 -0.02 -0.04 0.04 -0.03 0.05 39 1 0.02 0.01 0.02 -0.00 -0.01 -0.00 0.06 0.01 0.01 40 1 -0.01 -0.14 -0.04 -0.00 0.07 0.02 0.19 0.02 0.07 41 1 0.04 -0.13 -0.03 -0.01 0.06 0.02 0.14 0.02 0.05 42 1 -0.52 -0.26 -0.37 0.14 0.06 0.09 -0.20 -0.15 -0.14 43 1 -0.05 0.17 0.03 -0.04 -0.06 0.09 0.09 -0.41 -0.07 44 1 -0.07 -0.01 -0.07 0.02 0.00 0.02 -0.24 -0.19 -0.19 45 1 -0.01 -0.05 0.03 -0.08 -0.10 0.28 -0.02 0.05 0.02 46 1 0.05 -0.02 0.01 0.32 0.03 0.09 -0.01 0.04 0.01 47 1 -0.03 -0.08 -0.03 -0.27 0.00 -0.06 -0.05 0.22 0.08 48 1 0.03 -0.05 -0.06 0.13 0.13 -0.23 -0.04 0.20 0.08 49 50 51 A A A Frequencies -- 690.6312 705.6826 729.7684 Red. masses -- 3.7830 5.5641 2.1592 Frc consts -- 1.0631 1.6325 0.6775 IR Inten -- 29.6409 5.7044 11.9765 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.00 0.00 0.07 -0.01 -0.00 0.02 2 9 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.00 0.01 0.01 3 9 0.04 0.01 0.01 -0.09 -0.02 -0.01 -0.01 -0.00 0.00 4 8 0.01 0.00 -0.02 -0.01 -0.02 0.07 0.01 0.02 -0.02 5 7 -0.09 -0.04 -0.06 0.03 0.04 0.03 -0.01 -0.01 -0.00 6 7 -0.03 0.07 0.03 0.04 0.23 -0.01 0.02 0.04 -0.02 7 7 0.18 0.10 0.12 -0.03 -0.04 -0.02 0.00 0.01 0.01 8 7 0.16 0.09 0.12 -0.00 -0.03 -0.01 -0.00 0.01 -0.00 9 7 -0.00 0.00 0.00 0.02 0.01 -0.00 0.01 -0.01 -0.01 10 6 0.04 0.02 0.02 -0.13 0.05 -0.02 -0.00 0.00 -0.01 11 6 0.03 -0.01 0.01 -0.14 0.05 -0.03 -0.03 -0.06 0.04 12 6 -0.02 0.07 0.02 -0.08 -0.00 -0.11 0.01 -0.03 -0.01 13 6 -0.02 0.00 0.01 0.01 0.05 -0.01 -0.03 0.12 0.02 14 6 0.00 -0.01 -0.00 -0.01 0.03 0.03 -0.00 -0.01 0.01 15 6 0.01 -0.07 0.02 0.08 -0.23 -0.21 0.02 0.02 -0.03 16 6 -0.02 -0.01 0.01 0.06 -0.03 -0.02 0.02 -0.10 -0.02 17 6 -0.03 -0.01 -0.00 0.10 -0.00 -0.01 0.02 -0.03 -0.02 18 6 0.02 -0.10 -0.03 0.09 -0.22 -0.02 0.02 -0.01 0.00 19 6 -0.03 -0.00 0.01 0.05 0.03 -0.00 -0.01 0.02 0.01 20 6 -0.03 0.00 -0.03 0.07 0.03 0.07 -0.00 0.05 0.01 21 6 -0.05 -0.05 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.00 22 6 -0.00 0.02 -0.00 -0.01 0.06 0.05 0.02 -0.10 -0.02 23 6 0.01 -0.00 -0.00 -0.02 -0.03 0.00 0.01 -0.05 -0.01 24 6 0.00 -0.01 -0.00 0.01 -0.06 -0.03 -0.01 0.10 0.03 25 6 -0.16 -0.14 -0.12 0.04 -0.00 0.02 -0.01 0.00 -0.00 26 6 -0.00 0.03 0.01 -0.04 0.08 0.04 0.00 -0.05 -0.01 27 6 -0.00 0.03 0.01 -0.02 0.08 0.01 0.00 -0.07 -0.03 28 6 0.00 -0.02 -0.01 -0.03 -0.07 -0.01 -0.02 0.06 0.03 29 6 0.01 -0.02 -0.01 0.01 -0.05 -0.03 -0.02 0.06 0.02 30 6 -0.01 0.03 0.01 -0.02 0.09 0.04 0.02 -0.12 -0.04 31 6 -0.00 -0.01 -0.00 0.01 -0.01 -0.03 0.00 0.04 0.01 32 1 0.00 -0.00 -0.00 -0.05 0.07 0.04 -0.00 -0.02 0.08 33 1 -0.05 0.17 0.07 -0.04 -0.10 -0.29 0.01 -0.03 0.03 34 1 -0.04 0.07 0.01 0.05 0.02 -0.05 -0.02 -0.05 -0.03 35 1 -0.01 -0.00 -0.01 0.12 0.08 0.16 0.02 0.12 0.09 36 1 -0.01 0.02 0.02 0.13 -0.21 -0.20 0.03 0.00 -0.07 37 1 -0.00 -0.02 -0.03 0.13 0.15 0.20 0.04 -0.02 -0.08 38 1 -0.12 -0.02 -0.11 0.02 -0.03 -0.02 -0.05 0.01 -0.02 39 1 -0.03 -0.02 -0.01 0.10 -0.03 -0.02 0.05 -0.18 -0.04 40 1 -0.07 0.01 -0.02 0.11 0.14 0.09 -0.07 0.26 0.06 41 1 -0.05 -0.00 -0.02 0.11 0.07 0.06 -0.00 0.03 0.01 42 1 -0.14 -0.15 -0.11 -0.02 -0.04 -0.00 0.00 0.02 0.00 43 1 -0.04 0.18 0.03 -0.02 0.18 0.07 -0.15 0.75 0.16 44 1 -0.52 -0.39 -0.38 0.09 0.03 0.05 -0.01 -0.00 -0.01 45 1 0.01 -0.02 -0.01 -0.06 -0.01 0.00 0.01 -0.19 -0.06 46 1 0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.01 -0.14 -0.04 47 1 0.02 -0.11 -0.04 -0.00 -0.27 -0.06 -0.03 0.14 0.06 48 1 0.02 -0.10 -0.04 0.05 -0.25 -0.09 -0.04 0.19 0.06 52 53 54 A A A Frequencies -- 734.0992 743.7400 759.9993 Red. masses -- 2.7343 7.3662 4.9368 Frc consts -- 0.8682 2.4007 1.6801 IR Inten -- 17.9651 3.4626 7.5481 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.01 0.01 0.00 0.01 -0.03 -0.01 -0.01 2 9 -0.00 0.01 -0.00 -0.04 0.04 -0.21 -0.01 0.01 -0.02 3 9 0.01 0.00 0.00 0.18 0.04 -0.00 0.01 0.00 0.00 4 8 0.01 0.02 -0.02 0.01 -0.01 0.04 0.03 0.05 -0.02 5 7 -0.01 -0.04 -0.01 0.01 -0.00 0.01 0.03 0.15 0.03 6 7 0.03 -0.04 -0.03 0.01 0.02 -0.01 0.02 -0.03 -0.01 7 7 -0.00 0.03 0.01 -0.01 0.01 -0.00 0.00 -0.12 -0.00 8 7 -0.01 0.03 -0.01 -0.01 0.01 -0.00 0.05 -0.10 0.01 9 7 0.01 0.01 0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 10 6 0.01 -0.02 -0.01 -0.02 -0.00 -0.02 -0.06 0.06 -0.01 11 6 -0.01 -0.06 0.04 -0.06 0.04 -0.03 0.07 -0.15 0.13 12 6 0.05 -0.10 0.01 -0.01 -0.07 -0.05 -0.21 0.29 -0.16 13 6 -0.05 0.20 0.05 0.03 -0.03 0.18 -0.01 0.05 0.03 14 6 -0.00 -0.01 0.01 -0.01 0.02 0.01 0.02 -0.10 -0.06 15 6 0.01 0.07 0.00 -0.01 -0.02 -0.06 0.03 0.06 0.09 16 6 0.03 -0.16 -0.03 0.09 0.02 -0.02 0.02 -0.03 -0.01 17 6 0.01 -0.06 -0.01 -0.31 -0.17 0.39 -0.02 -0.02 0.05 18 6 0.01 0.03 0.01 0.01 -0.02 0.02 0.02 0.05 -0.02 19 6 -0.01 0.03 0.01 0.19 0.08 -0.16 0.02 0.01 -0.02 20 6 -0.02 0.08 0.01 -0.17 -0.04 -0.01 -0.01 0.02 0.02 21 6 0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.02 -0.06 0.07 22 6 -0.02 0.07 0.01 -0.00 -0.01 0.02 0.02 -0.00 -0.04 23 6 0.02 -0.07 -0.02 0.01 0.01 -0.04 0.00 -0.02 -0.01 24 6 0.02 -0.07 -0.03 -0.01 0.01 0.01 0.03 -0.03 -0.02 25 6 -0.03 0.02 -0.01 -0.00 0.01 -0.00 0.08 -0.09 0.03 26 6 -0.01 0.03 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 27 6 -0.02 0.04 0.01 0.01 -0.00 -0.00 -0.04 0.01 -0.01 28 6 0.00 -0.05 -0.01 -0.00 0.01 -0.00 0.00 -0.03 0.02 29 6 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.03 -0.02 -0.02 30 6 -0.02 0.09 0.03 0.00 -0.01 -0.00 -0.02 0.03 0.02 31 6 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.02 -0.00 -0.01 32 1 0.02 -0.04 0.08 -0.04 0.04 -0.01 0.09 -0.17 0.14 33 1 0.04 -0.08 0.07 0.00 -0.10 -0.08 -0.19 0.22 -0.17 34 1 -0.00 -0.14 -0.03 0.02 -0.08 -0.05 -0.17 0.33 -0.13 35 1 -0.01 0.10 0.06 0.04 0.01 0.05 -0.05 0.08 -0.02 36 1 -0.00 0.06 -0.02 0.04 -0.09 -0.06 -0.04 0.11 -0.02 37 1 0.00 -0.05 -0.13 0.04 0.07 0.11 -0.02 -0.22 -0.36 38 1 -0.05 0.02 0.00 0.11 0.01 0.08 -0.05 0.03 -0.07 39 1 0.07 -0.31 -0.06 -0.30 -0.15 0.42 0.01 -0.11 0.04 40 1 -0.11 0.43 0.09 0.24 0.09 -0.12 0.01 0.11 0.01 41 1 -0.01 0.02 0.00 0.05 0.05 -0.08 0.05 -0.02 -0.01 42 1 -0.00 0.06 0.00 -0.02 0.02 -0.01 -0.02 -0.20 0.01 43 1 0.12 -0.59 -0.13 -0.02 0.07 0.04 0.02 0.04 -0.04 44 1 -0.03 0.01 -0.03 0.01 0.01 -0.00 0.12 -0.06 0.07 45 1 -0.04 0.15 0.06 0.00 -0.03 -0.02 -0.05 0.07 0.06 46 1 -0.03 0.11 0.04 0.01 -0.02 -0.02 -0.08 0.06 0.05 47 1 0.01 -0.09 -0.02 -0.01 0.01 0.00 0.01 -0.02 0.01 48 1 0.02 -0.12 -0.04 0.01 0.01 0.00 -0.02 -0.02 -0.02 55 56 57 A A A Frequencies -- 770.7680 772.0264 777.3720 Red. masses -- 3.0913 2.3479 6.5556 Frc consts -- 1.0820 0.8245 2.3341 IR Inten -- 25.1304 24.1167 5.2916 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.04 -0.01 0.01 -0.02 -0.07 -0.01 -0.00 2 9 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.03 -0.04 0.08 -0.02 -0.03 0.05 0.00 -0.01 -0.01 5 7 0.02 0.02 0.02 0.01 -0.01 0.01 -0.01 -0.03 -0.01 6 7 -0.07 0.01 0.09 -0.03 -0.03 0.04 0.02 -0.02 0.10 7 7 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.02 -0.00 8 7 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.00 9 7 0.00 -0.01 -0.00 0.00 0.01 0.00 0.17 0.05 -0.08 10 6 -0.03 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.17 0.10 -0.06 0.08 0.07 -0.06 -0.09 0.02 -0.03 12 6 -0.05 -0.04 -0.09 -0.01 -0.05 -0.03 0.05 -0.05 0.05 13 6 -0.02 0.09 0.02 -0.01 0.04 0.01 0.01 -0.04 -0.01 14 6 0.04 0.03 0.00 0.02 0.03 0.01 -0.02 0.00 -0.01 15 6 0.01 -0.11 0.13 -0.00 -0.05 0.06 -0.03 -0.01 0.06 16 6 0.03 -0.05 -0.01 0.01 -0.02 -0.01 -0.01 0.02 0.00 17 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.01 -0.10 -0.07 -0.04 0.13 0.00 0.16 0.04 -0.07 19 6 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.01 0.04 0.01 -0.00 0.02 0.01 0.00 -0.02 -0.00 21 6 -0.00 0.00 0.01 0.00 0.01 -0.00 0.01 0.01 -0.02 22 6 -0.01 0.09 -0.04 0.04 -0.12 -0.06 0.10 0.06 -0.09 23 6 0.00 -0.03 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 24 6 -0.01 0.10 0.03 0.03 -0.12 -0.04 0.18 0.07 -0.08 25 6 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.00 26 6 0.01 -0.03 0.00 0.00 0.03 0.03 0.02 -0.09 0.28 27 6 0.01 -0.03 0.00 -0.01 0.03 0.01 -0.21 0.02 -0.17 28 6 0.00 0.05 0.02 0.02 -0.06 -0.02 0.02 -0.07 0.22 29 6 -0.01 0.05 0.02 0.00 -0.06 -0.02 -0.17 0.03 -0.15 30 6 0.01 -0.09 -0.03 -0.02 0.11 0.04 -0.11 -0.05 0.04 31 6 -0.00 0.03 0.01 0.01 -0.03 -0.01 0.13 0.05 -0.06 32 1 0.09 -0.04 -0.20 0.04 0.00 -0.13 -0.14 0.04 -0.05 33 1 -0.03 -0.08 -0.18 0.00 -0.07 -0.09 0.04 -0.03 0.06 34 1 0.03 -0.04 -0.06 0.04 -0.05 -0.02 0.03 -0.05 0.05 35 1 -0.08 -0.30 -0.27 -0.03 -0.18 -0.14 0.03 0.02 0.05 36 1 -0.12 0.11 0.32 -0.06 0.04 0.17 0.04 -0.11 -0.11 37 1 -0.14 0.01 0.15 -0.07 0.04 0.14 0.04 0.06 0.08 38 1 0.08 -0.03 0.06 0.06 -0.02 0.04 0.01 -0.00 -0.01 39 1 0.06 -0.19 -0.04 0.03 -0.08 -0.02 -0.03 0.11 0.03 40 1 0.00 0.18 0.06 0.01 0.08 0.03 0.02 -0.09 -0.02 41 1 0.02 -0.10 -0.02 0.01 -0.05 -0.01 -0.01 0.06 0.01 42 1 -0.03 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.04 0.00 43 1 0.09 -0.36 -0.14 -0.14 0.71 0.13 0.07 -0.10 -0.07 44 1 0.02 0.00 0.01 0.00 0.01 -0.00 -0.03 0.01 -0.01 45 1 0.06 -0.24 -0.07 -0.04 0.26 0.11 -0.26 -0.18 0.25 46 1 0.03 -0.24 -0.06 -0.06 0.27 0.11 -0.40 -0.14 0.08 47 1 0.02 0.02 -0.01 0.02 -0.02 -0.01 0.11 -0.02 0.10 48 1 -0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.04 -0.15 58 59 60 A A A Frequencies -- 838.6544 845.5841 852.6912 Red. masses -- 1.4952 1.3924 4.3448 Frc consts -- 0.6196 0.5866 1.8613 IR Inten -- 10.0237 12.8544 22.9251 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.00 -0.00 0.02 0.00 0.00 -0.14 -0.03 -0.01 2 9 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 5 7 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 6 7 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.03 -0.01 0.05 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 10 6 -0.02 0.03 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 11 6 0.02 -0.01 0.01 0.01 -0.00 0.00 -0.07 0.01 -0.01 12 6 0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.01 -0.01 0.03 13 6 -0.02 0.08 0.02 -0.00 0.01 0.00 0.00 -0.04 -0.01 14 6 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 15 6 0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.03 -0.00 0.06 16 6 0.01 -0.05 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.01 17 6 0.02 -0.08 -0.02 0.00 -0.00 -0.00 -0.00 0.02 0.01 18 6 0.01 0.01 -0.01 -0.00 -0.04 -0.00 0.11 0.03 -0.06 19 6 -0.01 0.06 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.01 20 6 0.03 -0.11 -0.02 0.00 -0.01 -0.00 -0.00 0.02 0.01 21 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 22 6 0.03 0.01 -0.01 -0.04 -0.00 0.00 0.35 0.09 -0.06 23 6 -0.01 0.05 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 24 6 -0.00 -0.00 -0.00 -0.01 0.06 0.02 0.01 0.02 -0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.01 0.01 -0.01 0.02 -0.11 -0.03 -0.04 -0.01 -0.09 27 6 0.01 -0.00 0.02 -0.01 0.03 -0.00 0.05 -0.01 0.12 28 6 -0.01 0.01 -0.01 0.02 -0.09 -0.02 -0.10 -0.02 -0.10 29 6 0.00 -0.01 0.02 -0.01 0.04 0.00 0.01 -0.02 0.14 30 6 0.00 -0.00 -0.00 -0.01 0.03 0.01 0.03 0.01 -0.01 31 6 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.01 32 1 0.02 -0.02 0.00 0.01 -0.00 -0.00 -0.10 0.04 -0.01 33 1 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 34 1 -0.01 -0.05 -0.04 -0.00 -0.00 -0.01 0.03 0.01 0.05 35 1 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 0.03 0.03 0.05 36 1 -0.01 0.03 0.03 -0.00 0.01 0.01 0.04 -0.10 -0.13 37 1 -0.01 -0.03 -0.03 -0.00 -0.00 -0.00 0.04 0.03 0.02 38 1 -0.03 -0.01 -0.05 -0.00 -0.00 -0.00 0.02 0.00 -0.01 39 1 -0.11 0.47 0.09 -0.01 0.02 0.00 0.03 -0.09 -0.01 40 1 0.08 -0.31 -0.07 0.00 -0.02 -0.00 -0.01 0.10 0.02 41 1 -0.16 0.73 0.16 -0.01 0.04 0.01 0.05 -0.18 -0.04 42 1 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.04 0.03 0.02 43 1 0.05 0.02 -0.03 -0.08 0.02 0.03 0.56 0.16 -0.22 44 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 45 1 0.01 -0.02 -0.02 -0.10 0.60 0.22 0.02 0.23 -0.02 46 1 0.01 0.00 0.01 0.03 -0.25 -0.09 0.10 -0.16 0.04 47 1 -0.02 -0.02 -0.01 -0.08 0.59 0.21 -0.20 0.17 0.07 48 1 -0.02 -0.01 0.02 0.06 -0.25 -0.10 -0.09 -0.22 0.07 61 62 63 A A A Frequencies -- 868.1014 869.3091 870.5428 Red. masses -- 1.5110 1.4932 1.6121 Frc consts -- 0.6709 0.6648 0.7198 IR Inten -- 50.7578 20.4962 38.9018 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 2 9 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 3 9 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.02 0.01 0.01 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 6 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 7 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 7 0.02 0.02 0.02 -0.02 -0.02 -0.02 -0.00 0.00 -0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 10 6 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 11 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 13 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 16 6 -0.01 0.05 0.01 -0.01 0.05 0.01 -0.00 0.00 0.00 17 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 -0.02 19 6 0.03 -0.12 -0.03 0.02 -0.11 -0.02 0.00 -0.00 -0.00 20 6 0.01 -0.04 -0.01 0.01 -0.04 -0.01 0.00 -0.00 -0.00 21 6 -0.09 -0.06 -0.07 0.09 0.07 0.07 0.00 0.00 -0.00 22 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.03 -0.00 23 6 -0.02 0.08 0.02 -0.02 0.07 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.11 0.04 25 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.02 27 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.09 -0.03 28 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 29 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.11 -0.03 30 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.08 0.03 31 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.01 32 1 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 33 1 0.00 -0.02 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 34 1 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 35 1 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.01 37 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 39 1 -0.02 0.09 0.02 -0.02 0.08 0.01 -0.00 0.00 0.00 40 1 -0.14 0.62 0.14 -0.14 0.57 0.13 -0.00 0.02 0.00 41 1 -0.05 0.22 0.05 -0.05 0.19 0.04 -0.00 0.01 0.00 42 1 0.47 0.34 0.35 -0.51 -0.37 -0.38 0.00 0.00 0.00 43 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.05 -0.03 44 1 0.07 0.05 0.05 -0.08 -0.06 -0.06 -0.00 0.00 -0.00 45 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.15 0.05 46 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.09 0.56 0.19 47 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.16 0.05 48 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.12 0.68 0.24 64 65 66 A A A Frequencies -- 903.3061 904.6936 916.6152 Red. masses -- 1.4731 2.6145 5.0921 Frc consts -- 0.7082 1.2608 2.5207 IR Inten -- 8.4748 15.1454 4.7806 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.04 -0.01 -0.01 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 4 8 0.02 0.01 -0.03 0.09 0.04 -0.14 0.02 0.01 -0.04 5 7 0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.00 0.01 0.00 6 7 0.00 0.00 0.01 0.01 -0.00 0.04 -0.15 0.02 -0.23 7 7 0.03 0.02 0.00 0.02 0.01 -0.06 0.01 0.00 -0.01 8 7 0.02 0.02 0.02 -0.02 -0.01 -0.00 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 10 6 -0.04 -0.01 0.00 -0.17 -0.02 -0.00 -0.02 -0.03 0.00 11 6 0.01 -0.01 -0.00 0.03 -0.02 -0.00 0.06 -0.03 -0.02 12 6 -0.02 -0.01 0.05 -0.09 -0.03 0.19 -0.03 0.00 0.04 13 6 -0.01 0.00 -0.00 -0.05 -0.00 -0.00 -0.01 0.02 0.00 14 6 0.00 0.00 0.01 0.02 0.01 0.03 0.05 0.05 0.04 15 6 0.00 -0.01 0.00 0.02 -0.02 0.02 -0.04 0.00 -0.08 16 6 0.00 -0.00 0.00 0.02 -0.00 0.02 0.00 -0.01 0.01 17 6 0.00 -0.00 0.01 0.01 -0.00 0.02 0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.17 -0.06 0.09 19 6 0.01 0.00 -0.00 0.05 0.01 -0.01 0.01 0.00 0.00 20 6 0.01 -0.00 0.01 0.03 -0.00 0.02 0.01 -0.01 -0.00 21 6 0.03 0.01 0.01 0.03 -0.01 -0.03 0.00 -0.00 -0.00 22 6 -0.01 -0.00 -0.01 -0.05 -0.00 -0.04 0.29 0.00 0.27 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.08 -0.02 0.03 25 6 -0.13 -0.09 -0.09 0.04 0.05 0.04 0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.05 -0.02 0.07 27 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.02 -0.07 28 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.11 -0.02 0.07 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.04 -0.13 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 0.01 0.00 -0.00 32 1 0.02 -0.03 -0.00 0.07 -0.13 -0.02 0.07 -0.16 -0.10 33 1 -0.01 -0.00 -0.09 -0.02 -0.02 -0.40 -0.02 0.02 -0.10 34 1 0.09 0.05 0.12 0.36 0.21 0.49 0.08 0.07 0.12 35 1 -0.01 -0.00 -0.01 -0.04 -0.02 -0.04 -0.07 -0.11 -0.13 36 1 -0.01 0.02 0.03 -0.04 0.10 0.12 -0.09 0.19 0.30 37 1 -0.01 -0.01 -0.01 -0.05 -0.04 -0.03 -0.11 -0.02 0.04 38 1 0.01 0.01 -0.04 0.09 0.04 -0.14 -0.00 0.01 -0.01 39 1 0.01 -0.00 0.01 0.05 -0.00 0.07 0.01 -0.01 0.01 40 1 0.02 0.01 0.01 0.09 0.03 0.03 0.02 -0.00 0.01 41 1 0.02 0.01 0.00 0.07 0.04 0.01 -0.00 0.06 0.01 42 1 -0.11 -0.09 -0.09 0.06 -0.02 -0.02 0.01 -0.01 -0.00 43 1 -0.02 -0.00 -0.00 -0.08 -0.00 -0.02 0.53 0.08 0.09 44 1 0.64 0.48 0.50 -0.33 -0.16 -0.18 -0.02 0.00 0.00 45 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.09 -0.00 0.08 46 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.03 -0.08 47 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.16 0.07 0.02 48 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.11 0.08 -0.12 67 68 69 A A A Frequencies -- 961.8604 970.3129 974.7865 Red. masses -- 2.9930 3.6488 5.8714 Frc consts -- 1.6315 2.0241 3.2871 IR Inten -- 1.7142 107.4811 13.0716 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.01 0.06 -0.01 0.12 -0.01 0.00 -0.03 3 9 -0.01 0.00 -0.00 0.12 0.02 0.04 -0.03 -0.00 -0.01 4 8 -0.01 -0.02 0.04 -0.01 -0.01 -0.00 0.00 -0.01 0.00 5 7 -0.00 -0.06 -0.00 -0.01 0.00 0.03 -0.09 -0.00 0.13 6 7 -0.01 0.01 -0.06 0.00 0.00 -0.01 -0.00 0.00 -0.00 7 7 0.01 0.01 -0.01 -0.00 0.03 -0.03 -0.11 0.17 -0.01 8 7 -0.03 0.04 0.00 0.04 -0.04 -0.02 0.30 -0.27 -0.15 9 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.10 0.24 0.01 0.01 0.01 0.01 0.01 0.02 -0.00 11 6 0.05 0.10 0.13 0.00 0.01 0.01 0.00 0.02 0.02 12 6 0.04 -0.08 0.00 -0.05 -0.03 0.02 -0.01 -0.03 0.02 13 6 -0.01 -0.06 -0.01 0.09 0.05 -0.06 -0.01 -0.01 0.02 14 6 0.01 -0.15 -0.10 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 15 6 0.06 -0.02 0.08 0.01 -0.00 0.01 0.01 -0.00 0.01 16 6 0.00 0.02 0.02 -0.05 0.01 -0.10 0.01 -0.00 0.02 17 6 0.01 -0.04 -0.00 -0.02 -0.03 -0.02 0.00 0.00 0.01 18 6 -0.05 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 19 6 0.02 -0.01 0.00 -0.10 0.02 -0.23 0.02 -0.01 0.06 20 6 0.00 0.06 0.01 -0.01 -0.04 0.25 -0.00 0.01 -0.07 21 6 0.02 0.01 -0.04 -0.00 -0.02 0.02 -0.05 -0.11 0.18 22 6 -0.00 -0.01 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.01 -0.01 0.00 -0.10 -0.01 -0.06 0.03 0.00 0.01 24 6 -0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.02 0.00 0.01 -0.00 0.03 -0.02 -0.01 0.21 -0.18 26 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.03 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.01 -0.03 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 1 0.03 0.28 0.23 -0.02 0.05 0.01 0.00 0.07 0.04 33 1 0.06 -0.15 -0.06 -0.03 0.00 -0.21 -0.02 0.02 0.00 34 1 0.06 -0.23 -0.05 0.14 -0.02 0.11 0.08 -0.16 0.01 35 1 -0.02 0.09 -0.00 0.01 -0.01 -0.01 0.00 0.03 0.02 36 1 0.03 -0.02 -0.21 0.01 -0.02 -0.03 0.01 -0.02 -0.06 37 1 0.07 -0.22 -0.39 0.01 -0.00 -0.00 0.02 -0.02 -0.06 38 1 0.16 -0.02 -0.29 0.03 -0.00 -0.00 -0.02 -0.01 0.00 39 1 -0.05 0.31 0.09 -0.42 0.12 -0.31 0.10 -0.01 0.09 40 1 0.04 0.05 0.04 -0.35 0.04 -0.45 0.08 -0.01 0.12 41 1 0.10 -0.31 -0.08 0.04 -0.14 0.23 -0.01 0.02 -0.07 42 1 0.01 0.02 -0.04 -0.03 0.04 0.03 -0.38 0.31 0.21 43 1 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 44 1 -0.00 -0.01 -0.00 -0.07 0.07 0.01 -0.27 0.39 -0.01 45 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 46 1 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 1 0.04 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 48 1 0.02 0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.01 70 71 72 A A A Frequencies -- 977.0573 986.0722 1000.6888 Red. masses -- 1.3329 1.4782 1.3498 Frc consts -- 0.7497 0.8468 0.7964 IR Inten -- 0.0820 3.3482 0.2399 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.01 -0.00 0.02 0.00 -0.00 -0.00 8 7 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 9 7 -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 -0.03 0.01 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.08 -0.04 -0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.03 0.02 -0.01 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 -0.02 0.01 0.00 0.00 0.00 0.00 14 6 -0.00 0.00 0.00 0.02 0.05 0.05 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.02 0.01 -0.03 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 0.03 -0.12 -0.03 0.00 -0.00 -0.00 18 6 -0.00 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 -0.00 19 6 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 -0.01 0.08 0.02 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 22 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 23 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 24 6 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.00 0.02 0.01 25 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 26 6 -0.02 0.10 0.03 -0.00 0.00 -0.00 -0.00 0.04 0.02 27 6 -0.00 0.03 0.01 0.00 -0.00 0.00 0.02 -0.12 -0.04 28 6 0.02 -0.11 -0.04 -0.01 0.00 -0.01 0.01 -0.04 -0.01 29 6 0.00 -0.03 -0.01 -0.00 -0.00 0.01 -0.02 0.10 0.04 30 6 -0.00 0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 31 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 -0.22 -0.11 -0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.02 -0.01 0.11 -0.00 0.00 -0.00 34 1 -0.00 0.00 0.00 -0.09 -0.00 -0.07 0.00 0.00 0.00 35 1 -0.00 0.00 0.00 -0.03 -0.06 -0.05 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 -0.04 0.09 0.18 0.00 -0.01 -0.01 37 1 0.00 -0.00 -0.00 -0.07 0.02 0.09 0.00 0.00 0.01 38 1 -0.00 -0.00 0.00 -0.04 -0.00 -0.03 -0.00 0.00 0.01 39 1 -0.00 -0.00 -0.00 -0.17 0.72 0.15 -0.00 0.01 0.00 40 1 -0.00 -0.00 -0.00 0.00 0.07 0.02 -0.00 0.00 0.00 41 1 -0.00 0.00 0.00 0.13 -0.46 -0.10 0.00 -0.01 -0.00 42 1 -0.00 0.00 0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 43 1 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.00 44 1 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 45 1 0.09 -0.59 -0.21 -0.01 0.00 -0.00 0.03 -0.18 -0.06 46 1 0.03 -0.20 -0.06 -0.00 -0.01 0.01 -0.10 0.67 0.21 47 1 -0.11 0.65 0.23 -0.02 -0.00 -0.00 -0.03 0.19 0.06 48 1 -0.03 0.19 0.06 -0.01 -0.00 0.01 0.10 -0.58 -0.20 73 74 75 A A A Frequencies -- 1007.6294 1023.9553 1030.8600 Red. masses -- 2.4760 2.6008 3.3982 Frc consts -- 1.4812 1.6066 2.1276 IR Inten -- 33.2695 57.1822 10.2459 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.01 0.00 -0.03 0.04 0.03 -0.08 0.01 -0.01 0.01 5 7 0.01 0.04 0.03 0.03 -0.02 -0.02 0.03 -0.01 -0.04 6 7 -0.00 0.00 -0.02 0.02 0.02 -0.10 0.01 -0.01 0.06 7 7 0.05 -0.00 -0.07 -0.09 -0.01 0.14 -0.13 -0.03 0.21 8 7 -0.02 0.00 0.02 0.02 0.00 -0.03 0.04 0.00 -0.05 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 10 6 0.15 -0.13 0.05 -0.02 0.01 0.14 -0.01 -0.11 -0.07 11 6 0.00 0.09 0.01 -0.05 -0.01 0.10 0.04 0.07 -0.04 12 6 -0.13 -0.04 0.00 -0.01 -0.02 -0.05 -0.01 0.05 0.03 13 6 0.05 0.08 0.04 0.02 -0.01 0.01 -0.05 0.03 -0.00 14 6 -0.07 -0.02 -0.06 -0.03 0.05 -0.11 -0.02 -0.04 0.02 15 6 0.03 -0.00 0.05 0.07 0.00 0.11 0.00 -0.01 -0.02 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.02 17 6 0.01 -0.08 -0.01 -0.00 0.01 -0.01 0.01 -0.02 -0.01 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.00 -0.04 -0.01 -0.00 19 6 -0.04 -0.03 0.07 0.00 0.00 -0.01 0.02 0.01 -0.02 20 6 -0.04 0.05 -0.08 -0.02 -0.00 -0.01 0.01 0.00 0.04 21 6 -0.01 0.01 0.01 0.06 -0.02 -0.06 0.10 -0.04 -0.09 22 6 -0.00 -0.00 0.01 -0.02 -0.01 0.03 0.01 0.01 -0.03 23 6 0.02 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.04 -0.01 0.02 25 6 0.01 -0.02 0.02 -0.02 0.04 -0.02 -0.04 0.07 -0.02 26 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 0.03 -0.10 27 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.06 -0.02 0.09 28 6 0.02 0.00 0.01 -0.01 0.00 -0.01 0.09 -0.02 0.10 29 6 0.00 0.00 -0.02 -0.00 -0.01 0.01 -0.03 0.04 -0.13 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 0.00 0.00 -0.00 32 1 -0.03 0.27 0.09 -0.03 -0.37 -0.09 0.07 0.31 0.13 33 1 -0.11 0.09 -0.33 0.00 -0.09 -0.02 -0.01 0.06 0.04 34 1 0.23 0.08 0.20 -0.06 0.06 -0.04 -0.07 0.27 0.10 35 1 0.10 0.03 0.11 0.12 -0.39 -0.21 -0.01 0.21 0.15 36 1 0.09 -0.26 -0.31 0.02 -0.35 -0.04 0.03 0.06 -0.14 37 1 0.12 0.12 0.12 -0.05 0.23 0.48 0.08 -0.07 -0.21 38 1 -0.10 0.00 0.16 -0.03 0.03 -0.02 -0.05 -0.01 0.13 39 1 -0.09 0.44 0.10 0.01 -0.04 -0.03 -0.02 0.12 0.03 40 1 -0.04 0.02 0.10 0.01 -0.01 -0.00 0.01 0.02 -0.03 41 1 0.00 -0.19 -0.13 -0.06 -0.00 0.01 0.03 -0.04 0.02 42 1 0.02 -0.02 0.01 0.09 -0.05 -0.06 0.18 -0.14 -0.11 43 1 0.02 0.01 -0.01 -0.11 -0.05 0.10 0.13 0.06 -0.13 44 1 -0.05 0.01 0.05 0.12 -0.05 -0.12 0.18 -0.07 -0.17 45 1 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.20 0.01 -0.11 46 1 0.01 -0.02 -0.02 0.01 -0.01 -0.02 -0.03 -0.07 0.23 47 1 0.02 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.08 0.23 48 1 -0.00 0.03 -0.01 0.01 0.01 0.02 -0.20 0.01 -0.15 76 77 78 A A A Frequencies -- 1033.0221 1056.3922 1064.9940 Red. masses -- 2.8440 4.0608 2.3404 Frc consts -- 1.7881 2.6700 1.5640 IR Inten -- 18.0692 69.3092 11.3491 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 2 9 -0.00 0.00 -0.00 0.01 -0.01 0.03 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 0.00 -0.00 4 8 -0.00 -0.01 0.01 -0.04 -0.02 0.02 0.02 0.02 -0.05 5 7 0.02 -0.00 -0.02 0.02 -0.01 0.03 0.00 -0.00 -0.01 6 7 -0.02 -0.01 0.01 -0.02 -0.02 0.06 0.05 -0.03 0.16 7 7 -0.07 -0.01 0.12 -0.06 -0.00 0.08 0.01 0.00 -0.01 8 7 0.02 0.00 -0.03 0.00 0.02 -0.03 -0.00 -0.00 0.01 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 6 0.01 -0.06 -0.05 0.09 0.20 0.07 -0.03 0.03 0.12 11 6 0.03 0.05 -0.02 0.00 -0.10 -0.02 0.04 -0.03 0.02 12 6 -0.02 0.03 0.03 -0.14 -0.08 -0.01 0.02 -0.02 -0.05 13 6 -0.02 0.02 -0.00 0.19 0.01 0.01 0.01 -0.01 0.02 14 6 -0.00 -0.04 0.01 0.05 0.00 0.06 -0.04 0.02 -0.01 15 6 -0.01 -0.01 -0.02 -0.10 0.03 -0.15 -0.01 0.03 -0.10 16 6 0.00 -0.00 0.01 -0.00 0.02 -0.08 0.00 0.00 0.01 17 6 0.00 -0.01 -0.00 -0.02 0.01 0.05 0.01 0.01 -0.02 18 6 -0.01 -0.00 0.00 0.04 0.00 0.01 -0.10 -0.02 0.01 19 6 0.01 0.00 -0.01 -0.12 -0.05 0.11 0.01 0.01 -0.02 20 6 0.01 0.00 0.01 -0.04 0.02 -0.13 -0.01 -0.00 0.00 21 6 0.06 -0.03 -0.06 0.09 -0.03 -0.09 -0.02 0.01 0.02 22 6 0.01 -0.00 0.01 0.02 0.01 -0.02 -0.02 0.01 -0.07 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 0.03 0.01 -0.01 -0.11 -0.03 0.05 25 6 -0.02 0.04 -0.01 -0.03 0.04 0.00 0.01 -0.01 -0.00 26 6 0.06 -0.04 0.16 -0.00 0.01 -0.02 0.01 -0.01 0.04 27 6 -0.10 0.03 -0.14 0.01 -0.01 0.02 -0.03 0.01 -0.03 28 6 -0.09 0.03 -0.14 -0.01 -0.00 0.00 0.05 0.00 0.01 29 6 0.06 -0.04 0.15 -0.01 -0.00 0.01 0.03 0.02 -0.05 30 6 0.03 0.01 -0.01 -0.00 -0.00 0.00 0.01 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 1 0.02 0.23 0.08 0.00 -0.11 -0.03 0.29 -0.14 0.16 33 1 -0.02 0.05 -0.01 -0.12 0.05 -0.43 0.02 -0.09 0.03 34 1 -0.01 0.15 0.08 0.28 -0.14 0.13 -0.05 -0.04 -0.08 35 1 -0.03 0.15 0.09 -0.07 0.04 -0.02 0.09 -0.01 0.09 36 1 0.01 0.08 -0.06 -0.06 0.20 0.21 0.05 -0.17 -0.15 37 1 0.05 -0.08 -0.18 -0.06 -0.10 -0.11 0.06 0.12 0.16 38 1 -0.02 -0.01 0.07 0.13 -0.01 -0.25 0.01 0.02 -0.06 39 1 -0.02 0.08 0.02 -0.06 -0.13 -0.05 0.01 -0.02 -0.03 40 1 0.00 0.01 -0.01 -0.06 -0.06 0.17 -0.00 0.00 -0.03 41 1 0.02 -0.02 0.00 0.09 0.09 -0.18 -0.10 -0.02 0.03 42 1 0.11 -0.09 -0.07 0.19 -0.13 -0.10 -0.05 0.05 0.02 43 1 0.03 0.01 -0.00 0.00 -0.01 -0.00 0.48 0.20 -0.48 44 1 0.10 -0.04 -0.09 0.07 -0.03 -0.08 0.00 -0.01 0.00 45 1 0.36 -0.01 0.18 -0.05 -0.00 -0.02 0.21 0.02 0.06 46 1 0.06 0.12 -0.38 -0.02 -0.02 0.07 0.03 0.05 -0.13 47 1 0.05 0.13 -0.35 -0.04 -0.02 0.03 0.09 0.03 -0.04 48 1 0.32 0.01 0.18 -0.04 -0.01 0.00 0.13 0.04 -0.04 79 80 81 A A A Frequencies -- 1097.4439 1108.0132 1121.2515 Red. masses -- 2.9659 2.4083 1.9370 Frc consts -- 2.1046 1.7420 1.4348 IR Inten -- 7.3898 124.1151 4.3363 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 2 9 -0.01 0.01 -0.05 0.02 -0.01 0.06 0.01 -0.00 0.03 3 9 -0.03 -0.00 -0.01 0.04 0.01 0.01 0.03 0.00 0.01 4 8 0.03 0.02 -0.06 0.03 0.02 -0.04 0.02 0.01 -0.02 5 7 0.02 0.00 -0.01 0.01 -0.00 -0.03 0.01 -0.00 -0.03 6 7 -0.10 -0.03 0.03 -0.01 -0.01 0.04 -0.08 -0.01 -0.01 7 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 8 7 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 9 7 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.04 -0.02 0.17 -0.06 -0.11 0.05 -0.07 0.01 0.07 11 6 0.03 0.09 0.05 -0.06 0.13 0.12 0.14 -0.03 -0.09 12 6 -0.02 -0.04 -0.06 0.05 0.01 -0.01 0.03 -0.00 -0.02 13 6 -0.03 -0.02 0.07 0.02 0.02 -0.03 -0.00 -0.00 -0.01 14 6 0.04 -0.05 -0.03 0.09 -0.04 -0.07 -0.10 0.01 0.04 15 6 -0.12 -0.01 -0.15 -0.04 -0.03 -0.09 -0.02 0.01 0.00 16 6 0.01 -0.02 0.10 -0.02 0.02 -0.11 -0.02 0.01 -0.06 17 6 0.05 0.02 -0.07 -0.03 -0.02 0.03 -0.01 -0.00 0.01 18 6 0.06 0.01 0.00 0.01 0.00 0.01 0.01 0.01 -0.03 19 6 0.06 0.03 -0.07 -0.05 -0.02 0.04 -0.02 -0.01 0.01 20 6 -0.05 -0.02 0.04 0.02 0.01 -0.04 0.01 0.00 -0.01 21 6 -0.02 0.01 0.01 -0.04 0.02 0.04 -0.03 0.01 0.02 22 6 0.05 0.00 0.02 0.00 0.00 -0.01 0.04 0.00 0.03 23 6 0.04 0.00 0.03 -0.07 -0.01 -0.03 -0.05 -0.01 -0.02 24 6 0.08 0.03 -0.05 0.01 0.00 -0.00 0.03 0.02 -0.04 25 6 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 26 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.01 0.01 27 6 0.02 -0.00 0.02 0.00 -0.00 0.00 0.03 0.00 0.01 28 6 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 29 6 -0.02 -0.02 0.04 0.00 -0.00 0.00 -0.02 -0.02 0.03 30 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 31 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.19 0.10 0.19 0.01 0.06 0.14 0.31 0.02 0.09 33 1 -0.02 -0.08 -0.04 0.07 -0.16 0.10 0.05 -0.14 0.04 34 1 0.00 0.03 -0.02 -0.14 0.15 -0.04 -0.09 0.08 -0.04 35 1 -0.05 0.01 -0.07 -0.10 -0.16 -0.29 0.12 0.21 0.33 36 1 -0.03 0.12 0.06 -0.08 0.16 0.22 0.10 -0.17 -0.32 37 1 -0.02 -0.12 -0.15 -0.14 -0.16 -0.13 0.18 0.13 0.06 38 1 -0.03 0.02 0.01 -0.09 0.02 0.15 0.05 0.01 -0.09 39 1 0.11 0.05 -0.01 -0.08 0.01 0.00 -0.03 -0.02 -0.01 40 1 -0.19 0.02 -0.29 0.32 -0.01 0.36 0.24 0.00 0.23 41 1 -0.54 -0.17 0.20 0.40 0.13 -0.16 0.21 0.07 -0.08 42 1 -0.05 0.05 0.02 -0.09 0.08 0.04 -0.06 0.06 0.03 43 1 -0.22 -0.09 0.25 0.04 0.04 -0.03 -0.24 -0.13 0.27 44 1 0.02 -0.01 -0.01 0.02 -0.02 -0.01 0.03 -0.02 -0.02 45 1 -0.14 -0.01 -0.03 0.00 0.00 -0.01 -0.17 -0.03 0.00 46 1 -0.03 -0.04 0.10 -0.02 -0.02 0.03 0.07 0.02 -0.03 47 1 -0.05 -0.01 0.00 -0.02 -0.01 0.01 0.07 0.04 -0.09 48 1 -0.09 -0.03 0.03 0.01 -0.00 0.00 -0.16 -0.03 0.03 82 83 84 A A A Frequencies -- 1139.5221 1148.7384 1159.3313 Red. masses -- 1.4325 1.5464 2.2579 Frc consts -- 1.0960 1.2023 1.7880 IR Inten -- 5.5072 38.1879 10.9111 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 -0.02 0.00 -0.04 0.00 0.00 0.01 3 9 0.01 0.00 0.00 -0.04 -0.01 -0.01 0.01 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.03 5 7 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.03 -0.02 0.09 6 7 -0.03 -0.00 -0.02 -0.03 -0.01 0.01 -0.05 -0.02 0.04 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.03 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.03 -0.04 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 0.00 0.02 -0.03 -0.01 -0.02 0.05 0.01 -0.10 11 6 0.03 -0.00 -0.03 0.03 0.01 0.04 0.07 -0.02 0.12 12 6 0.00 -0.00 -0.01 0.02 0.01 0.01 -0.02 0.03 0.02 13 6 -0.01 -0.00 0.00 0.04 0.02 -0.03 -0.12 -0.01 -0.03 14 6 -0.02 -0.00 0.01 -0.01 0.01 -0.02 -0.02 0.04 -0.07 15 6 -0.01 -0.00 0.02 -0.02 -0.00 -0.03 -0.05 0.01 -0.09 16 6 -0.01 0.00 -0.01 0.07 -0.00 0.07 -0.03 -0.01 0.00 17 6 0.01 0.00 -0.00 -0.08 -0.02 -0.00 -0.01 -0.00 -0.01 18 6 0.01 0.00 0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 19 6 0.00 0.00 -0.01 -0.01 -0.02 0.06 0.04 0.01 -0.03 20 6 -0.00 -0.00 -0.00 0.06 0.01 0.01 0.03 -0.00 0.04 21 6 -0.01 0.00 0.01 -0.01 0.01 0.00 0.07 -0.02 -0.07 22 6 -0.01 -0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 23 6 -0.01 -0.00 -0.00 0.08 0.01 0.03 -0.03 -0.00 -0.01 24 6 0.05 -0.00 0.04 0.02 0.00 -0.01 0.03 0.01 -0.02 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.04 0.02 0.04 26 6 0.04 0.03 -0.06 0.01 0.00 -0.01 0.01 0.00 -0.00 27 6 -0.07 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 28 6 -0.08 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 29 6 0.05 0.02 -0.05 0.00 0.00 0.00 0.00 -0.00 0.01 30 6 0.03 -0.01 0.05 -0.00 -0.00 0.00 -0.01 -0.00 0.00 31 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.04 0.02 -0.01 0.14 -0.04 0.10 0.23 -0.06 0.23 33 1 0.01 -0.03 -0.00 0.03 -0.07 0.03 -0.10 0.38 0.05 34 1 -0.01 0.02 -0.00 -0.04 0.07 0.01 0.13 -0.35 -0.07 35 1 0.02 0.06 0.08 0.04 -0.05 -0.01 0.12 -0.21 -0.09 36 1 0.02 -0.02 -0.07 0.01 -0.08 -0.04 0.02 -0.22 -0.05 37 1 0.04 0.02 -0.01 0.01 0.05 0.08 0.00 0.16 0.26 38 1 0.02 0.00 -0.03 0.01 0.00 0.03 -0.07 -0.01 0.11 39 1 0.03 0.00 0.02 -0.42 -0.05 -0.31 0.04 0.01 0.05 40 1 0.08 0.00 0.06 -0.46 -0.03 -0.32 0.26 0.02 0.16 41 1 -0.01 -0.00 0.00 0.48 0.15 -0.13 0.18 0.04 -0.01 42 1 -0.01 0.01 0.01 -0.05 0.06 0.01 0.14 -0.11 -0.09 43 1 0.01 0.01 -0.01 -0.03 -0.01 0.04 -0.03 -0.02 0.05 44 1 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.18 0.11 0.14 45 1 0.38 0.07 -0.04 0.02 0.00 -0.01 -0.02 -0.00 -0.01 46 1 -0.35 -0.18 0.40 -0.04 -0.03 0.06 -0.04 -0.03 0.07 47 1 -0.31 -0.15 0.30 -0.03 -0.01 0.02 -0.02 -0.00 0.00 48 1 0.49 0.08 -0.01 0.04 0.01 0.00 0.01 -0.00 0.01 85 86 87 A A A Frequencies -- 1166.9073 1187.8882 1200.1282 Red. masses -- 1.8032 2.3561 1.4401 Frc consts -- 1.4467 1.9588 1.2221 IR Inten -- 52.5306 12.8600 10.1001 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.00 0.00 -0.00 5 7 0.04 -0.05 -0.01 0.01 0.01 0.02 0.00 0.00 -0.00 6 7 0.01 0.00 -0.00 0.03 0.01 -0.02 0.01 0.00 -0.00 7 7 0.01 -0.03 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 0.07 -0.02 -0.07 0.01 0.00 -0.01 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.01 -0.02 10 6 -0.01 -0.01 0.00 0.12 0.02 0.17 0.01 0.00 0.01 11 6 -0.00 -0.00 -0.02 -0.05 0.01 -0.08 -0.00 -0.00 -0.01 12 6 -0.01 0.03 -0.02 -0.04 -0.04 -0.06 -0.00 -0.00 -0.00 13 6 0.02 0.00 0.01 -0.15 -0.04 0.01 -0.00 -0.00 0.00 14 6 0.00 -0.00 0.01 0.02 -0.03 0.05 -0.00 -0.00 0.00 15 6 0.01 -0.00 0.01 0.01 0.00 0.03 0.00 0.00 0.01 16 6 0.00 0.00 -0.01 -0.02 -0.02 0.07 -0.00 -0.00 0.00 17 6 0.01 0.00 0.00 -0.05 0.01 -0.07 -0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.03 -0.01 0.02 19 6 -0.01 -0.00 0.00 0.06 0.02 -0.02 0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.01 0.06 0.00 0.05 0.00 0.00 0.00 21 6 0.03 0.06 -0.10 0.02 -0.00 -0.02 -0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 0.02 23 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.04 0.01 -0.02 25 6 -0.08 -0.05 0.16 -0.01 -0.00 0.02 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.01 -0.04 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.01 0.04 28 6 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.04 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.01 0.03 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.13 -0.04 0.06 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 32 1 -0.02 0.01 -0.03 -0.20 0.02 -0.19 -0.02 0.00 -0.02 33 1 0.00 -0.03 -0.01 -0.09 0.17 -0.02 -0.00 -0.00 -0.00 34 1 -0.07 0.15 0.00 0.09 -0.12 -0.04 0.00 0.01 0.00 35 1 -0.01 0.03 0.02 -0.09 0.15 0.06 -0.00 0.01 0.01 36 1 -0.00 0.02 0.00 -0.01 0.16 0.04 0.00 0.01 -0.00 37 1 0.00 -0.01 -0.02 0.00 -0.10 -0.15 0.00 -0.00 -0.01 38 1 0.02 0.00 -0.01 0.03 0.01 -0.03 0.01 0.00 -0.01 39 1 0.03 0.00 0.03 -0.32 -0.03 -0.32 -0.01 -0.00 -0.01 40 1 -0.02 -0.00 -0.01 0.28 0.03 0.16 0.01 0.00 0.01 41 1 -0.08 -0.02 0.01 0.53 0.15 -0.10 0.01 0.00 -0.00 42 1 -0.37 0.60 -0.08 0.02 0.01 -0.02 -0.01 0.01 0.00 43 1 0.00 0.00 -0.00 0.04 0.02 -0.05 0.17 0.06 -0.14 44 1 -0.43 0.17 0.42 -0.05 0.02 0.05 0.00 -0.00 -0.00 45 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.38 -0.03 -0.07 46 1 0.00 0.00 -0.01 0.04 0.02 -0.06 -0.12 -0.11 0.27 47 1 0.00 -0.00 0.00 -0.01 -0.01 0.02 0.31 0.22 -0.50 48 1 0.00 0.00 -0.00 -0.04 -0.00 -0.01 0.50 0.06 0.08 88 89 90 A A A Frequencies -- 1219.4643 1225.6344 1232.6029 Red. masses -- 2.0754 1.8028 2.0278 Frc consts -- 1.8184 1.5956 1.8152 IR Inten -- 22.8450 27.8055 1.9318 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 2 9 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.01 -0.00 0.01 -0.03 -0.01 0.03 0.00 0.00 -0.00 5 7 0.02 -0.00 -0.03 0.06 -0.03 -0.05 -0.01 0.02 -0.00 6 7 -0.04 -0.00 -0.02 0.00 -0.00 0.01 -0.02 0.00 -0.03 7 7 -0.01 0.01 0.01 -0.04 0.05 0.00 0.01 -0.02 0.01 8 7 -0.00 -0.02 0.02 -0.02 -0.05 0.07 0.01 0.01 -0.02 9 7 0.04 0.01 -0.02 -0.03 -0.01 0.01 -0.06 -0.02 0.03 10 6 0.03 0.02 -0.03 0.10 0.05 -0.06 -0.02 -0.01 0.01 11 6 0.03 -0.02 0.01 0.01 -0.05 0.04 0.01 0.01 -0.01 12 6 -0.01 -0.01 0.01 -0.04 -0.02 0.02 0.01 -0.01 -0.00 13 6 -0.02 -0.00 -0.01 -0.06 -0.01 -0.02 0.01 0.00 0.00 14 6 -0.01 0.01 -0.01 0.00 0.03 -0.03 -0.01 -0.01 0.01 15 6 -0.02 -0.00 0.01 -0.01 0.01 -0.03 -0.00 -0.01 0.02 16 6 -0.01 -0.00 0.01 -0.03 -0.01 0.03 0.01 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 -0.01 0.06 0.01 0.00 -0.00 -0.02 -0.02 0.05 19 6 0.01 0.00 -0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 20 6 0.00 -0.00 0.01 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.01 -0.00 0.01 22 6 -0.09 -0.03 0.06 0.01 0.01 -0.01 -0.07 -0.03 0.05 23 6 -0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.00 0.00 24 6 0.13 0.03 -0.03 -0.01 -0.00 0.00 0.12 0.03 -0.05 25 6 0.01 -0.01 -0.00 0.03 -0.02 -0.01 -0.01 0.01 0.00 26 6 0.05 0.03 -0.05 -0.02 -0.01 0.03 -0.04 -0.02 0.05 27 6 0.08 0.03 -0.03 -0.03 -0.01 0.00 -0.04 0.00 -0.03 28 6 -0.08 -0.02 0.01 0.02 0.01 -0.01 0.00 0.01 -0.04 29 6 -0.08 -0.03 0.04 0.02 0.01 -0.01 0.02 -0.01 0.03 30 6 -0.11 -0.04 0.06 0.07 0.02 -0.04 0.18 0.06 -0.07 31 6 0.02 0.01 -0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.01 32 1 -0.03 0.06 0.00 -0.09 0.13 0.07 -0.00 -0.01 -0.04 33 1 0.01 -0.08 -0.05 0.00 -0.12 -0.11 0.01 -0.01 0.01 34 1 0.00 0.13 0.07 0.04 0.30 0.18 -0.02 -0.03 -0.02 35 1 0.03 -0.03 0.01 0.05 -0.11 -0.07 0.00 0.03 0.03 36 1 0.00 -0.05 -0.02 -0.01 -0.08 0.04 0.01 0.00 -0.03 37 1 0.02 0.04 0.05 -0.03 0.06 0.11 0.02 0.00 -0.01 38 1 0.04 -0.00 -0.06 0.09 -0.00 -0.15 -0.01 0.00 0.01 39 1 0.01 0.00 0.01 0.01 0.01 0.00 0.00 -0.00 0.00 40 1 0.04 0.00 0.03 0.14 0.01 0.09 -0.02 -0.00 -0.02 41 1 0.01 0.00 0.01 0.04 0.01 0.01 -0.01 -0.00 -0.00 42 1 -0.11 0.13 0.02 -0.35 0.45 0.04 0.10 -0.14 0.00 43 1 0.46 0.18 -0.38 -0.04 -0.02 0.03 0.43 0.16 -0.34 44 1 0.10 -0.07 -0.07 0.36 -0.24 -0.25 -0.12 0.08 0.09 45 1 0.24 0.05 -0.04 -0.18 -0.03 0.02 -0.53 -0.08 0.01 46 1 0.25 0.13 -0.27 -0.12 -0.06 0.12 -0.26 -0.13 0.28 47 1 -0.21 -0.10 0.19 0.05 0.02 -0.04 -0.04 -0.02 0.03 48 1 -0.33 -0.06 0.03 0.03 0.01 -0.01 -0.24 -0.04 0.00 91 92 93 A A A Frequencies -- 1240.1669 1252.8990 1279.3108 Red. masses -- 2.5110 3.1268 2.0794 Frc consts -- 2.2754 2.8919 2.0051 IR Inten -- 11.2912 73.1995 42.9022 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.01 -0.01 0.01 -0.07 0.02 -0.00 0.03 3 9 -0.00 -0.00 -0.00 0.07 0.01 0.02 -0.08 -0.02 -0.01 4 8 0.02 0.01 -0.02 0.00 -0.00 0.01 0.01 0.00 -0.00 5 7 0.01 -0.14 0.15 -0.01 -0.02 0.02 -0.00 -0.01 0.01 6 7 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.02 0.10 -0.08 0.00 0.01 -0.01 0.00 0.00 -0.00 8 7 -0.05 -0.01 0.07 -0.01 0.00 0.01 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.07 -0.06 0.04 -0.07 -0.01 -0.10 -0.01 -0.01 -0.00 11 6 -0.01 0.05 -0.03 -0.00 0.01 0.01 0.00 0.00 -0.00 12 6 -0.03 0.12 -0.04 0.01 0.02 0.01 0.00 0.01 0.00 13 6 0.03 0.01 0.00 0.14 -0.00 0.16 0.01 -0.00 0.02 14 6 -0.01 -0.03 0.02 -0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.01 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 0.02 0.01 -0.03 -0.02 -0.05 0.22 -0.12 -0.01 -0.07 17 6 -0.01 -0.00 0.01 0.11 0.05 -0.08 -0.03 -0.02 0.07 18 6 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.02 -0.01 0.01 -0.03 -0.01 -0.00 0.01 0.00 -0.01 20 6 -0.00 0.00 -0.01 -0.06 -0.00 -0.05 0.06 0.01 0.01 21 6 0.10 -0.03 -0.10 0.01 -0.01 -0.01 0.00 -0.00 -0.00 22 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.01 -0.00 0.02 -0.16 -0.02 -0.09 0.22 0.06 -0.06 24 6 0.03 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.02 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 27 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 28 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 0.01 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 1 0.08 -0.16 -0.08 0.04 -0.06 0.01 0.01 0.01 0.01 33 1 -0.08 0.27 0.12 0.01 -0.02 0.03 0.01 -0.02 -0.01 34 1 0.00 -0.32 -0.20 -0.02 0.01 -0.00 -0.02 -0.03 -0.03 35 1 -0.04 0.10 0.06 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 36 1 0.01 0.06 -0.04 0.00 -0.02 -0.01 0.00 -0.00 -0.00 37 1 0.03 -0.05 -0.08 0.00 0.01 0.02 -0.01 -0.00 -0.00 38 1 -0.08 0.00 0.14 0.01 0.00 0.05 0.01 0.01 0.02 39 1 0.04 0.00 0.05 -0.46 0.01 -0.61 -0.55 -0.06 -0.39 40 1 -0.12 -0.01 -0.08 0.31 0.00 0.31 0.34 0.02 0.27 41 1 -0.01 -0.00 -0.01 -0.11 -0.01 -0.05 -0.44 -0.14 0.19 42 1 -0.22 0.38 -0.08 -0.00 0.01 -0.01 0.01 -0.01 -0.01 43 1 0.08 0.03 -0.06 0.01 0.00 -0.01 0.00 0.00 0.00 44 1 0.40 -0.25 -0.29 0.02 -0.01 -0.02 -0.01 0.00 0.00 45 1 -0.05 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 46 1 -0.02 -0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.01 47 1 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1298.0862 1311.5641 1322.7944 Red. masses -- 4.8337 3.1092 2.4837 Frc consts -- 4.7989 3.1513 2.5606 IR Inten -- 12.5191 46.8629 5.6900 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 5 7 -0.00 -0.01 0.01 -0.04 0.15 -0.08 -0.01 -0.04 0.05 6 7 -0.14 -0.01 -0.07 -0.01 -0.00 -0.00 0.01 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.07 0.14 -0.03 -0.01 0.04 -0.03 8 7 -0.00 0.01 0.00 0.11 -0.01 -0.13 0.01 0.04 -0.05 9 7 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.02 -0.01 -0.00 -0.02 -0.01 -0.01 -0.04 -0.02 0.01 11 6 0.05 0.01 0.01 -0.01 0.03 0.01 0.01 -0.11 -0.03 12 6 0.00 0.01 -0.00 0.03 -0.07 0.04 0.01 0.02 -0.02 13 6 0.00 0.00 0.00 0.01 -0.00 0.01 -0.02 -0.04 0.18 14 6 -0.02 -0.00 -0.01 -0.00 -0.01 0.00 0.03 0.05 -0.03 15 6 -0.03 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.08 0.04 -0.07 17 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.09 18 6 0.25 0.01 0.20 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.00 -0.08 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.09 0.03 -0.05 21 6 0.00 -0.00 -0.00 -0.02 -0.00 0.03 0.01 -0.03 0.01 22 6 0.00 0.03 -0.14 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 0.12 24 6 0.01 -0.10 0.30 0.00 -0.00 0.01 0.01 -0.00 0.01 25 6 0.00 0.01 -0.01 -0.04 -0.18 0.22 -0.01 -0.02 0.03 26 6 -0.14 -0.00 -0.06 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 27 6 -0.02 0.03 -0.08 0.00 0.00 -0.00 0.01 0.00 -0.01 28 6 0.07 0.04 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.01 29 6 -0.09 0.01 -0.09 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 30 6 0.08 -0.03 0.12 0.00 -0.00 0.01 0.01 -0.01 0.02 31 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.01 -0.01 -0.03 0.08 -0.13 -0.02 -0.22 0.74 0.29 33 1 0.02 -0.04 -0.01 -0.03 0.22 0.02 0.01 -0.07 0.04 34 1 -0.03 0.01 -0.01 0.11 -0.35 -0.04 -0.07 0.13 -0.01 35 1 0.04 0.01 0.05 -0.01 0.02 0.01 0.04 -0.12 -0.11 36 1 -0.00 -0.02 -0.02 0.00 0.01 -0.03 -0.02 -0.07 0.15 37 1 0.04 0.02 0.01 0.01 -0.01 -0.02 -0.09 0.05 0.12 38 1 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.10 0.01 -0.15 39 1 -0.01 0.00 -0.01 -0.02 -0.00 -0.02 -0.04 0.00 -0.06 40 1 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.03 0.01 -0.00 41 1 -0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.07 -0.01 0.00 42 1 0.01 -0.01 -0.00 0.07 -0.11 0.02 0.07 -0.11 0.01 43 1 0.01 0.04 -0.17 -0.00 0.00 -0.00 -0.00 -0.01 0.01 44 1 -0.02 0.02 0.01 0.51 -0.56 -0.14 0.03 -0.05 0.00 45 1 -0.42 -0.04 -0.08 -0.01 -0.00 -0.00 0.03 0.00 0.00 46 1 0.25 0.20 -0.48 0.00 0.00 -0.01 -0.02 -0.01 0.03 47 1 0.05 0.03 -0.06 -0.00 -0.00 -0.00 0.01 0.01 -0.02 48 1 0.27 0.07 -0.06 0.00 0.00 -0.00 -0.04 -0.00 -0.01 97 98 99 A A A Frequencies -- 1325.1485 1331.6677 1344.4716 Red. masses -- 2.7894 3.3059 1.8645 Frc consts -- 2.8859 3.4540 1.9857 IR Inten -- 10.8455 13.8555 9.2018 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.01 -0.01 5 7 0.00 0.01 -0.01 0.02 0.11 -0.11 -0.01 0.07 -0.03 6 7 0.05 0.00 0.03 -0.00 -0.00 0.00 0.02 0.00 0.01 7 7 0.00 -0.01 0.01 0.01 -0.08 0.06 -0.01 -0.02 0.03 8 7 -0.00 -0.01 0.01 -0.01 -0.11 0.12 -0.00 -0.07 0.07 9 7 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 10 6 0.01 0.00 0.00 -0.01 0.01 -0.07 -0.07 -0.02 0.05 11 6 -0.01 0.00 -0.00 -0.00 0.07 0.03 -0.02 -0.07 -0.05 12 6 -0.00 -0.01 0.00 -0.00 -0.06 0.05 0.02 -0.04 -0.00 13 6 0.00 0.00 -0.02 -0.02 -0.04 0.17 0.03 0.01 -0.05 14 6 0.00 -0.00 0.00 -0.02 -0.03 0.02 0.03 0.03 -0.02 15 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.02 16 6 -0.01 -0.00 0.01 0.09 0.04 -0.08 -0.03 -0.01 0.02 17 6 0.01 -0.00 0.01 -0.08 -0.00 -0.08 0.04 0.00 0.03 18 6 -0.09 -0.00 -0.08 0.00 0.00 0.00 -0.05 -0.00 -0.03 19 6 0.01 -0.00 0.01 -0.08 -0.00 -0.08 0.03 -0.00 0.04 20 6 -0.01 -0.00 0.01 0.11 0.04 -0.05 -0.05 -0.01 0.01 21 6 -0.00 0.01 -0.00 -0.02 0.08 -0.05 0.00 0.05 -0.06 22 6 0.03 -0.00 0.03 0.00 0.00 -0.00 0.01 -0.00 0.01 23 6 0.00 0.00 -0.02 -0.00 -0.03 0.12 0.00 0.01 -0.04 24 6 0.05 -0.01 0.05 0.00 -0.00 0.00 0.05 -0.01 0.04 25 6 0.00 0.00 -0.01 0.03 0.03 -0.07 0.03 -0.01 -0.03 26 6 -0.12 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.07 0.05 -0.12 0.00 0.00 -0.00 0.00 0.00 -0.01 28 6 0.02 0.03 -0.09 -0.00 0.00 -0.00 0.01 0.01 -0.03 29 6 -0.10 -0.01 -0.03 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 30 6 0.12 -0.06 0.24 0.00 -0.00 0.00 -0.01 0.00 -0.02 31 6 -0.01 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.05 -0.03 0.03 0.13 -0.47 -0.17 0.01 0.53 0.35 33 1 -0.01 0.04 0.01 -0.09 0.42 -0.03 -0.10 0.43 0.13 34 1 0.02 -0.02 0.00 0.14 -0.37 -0.02 0.08 -0.27 -0.07 35 1 -0.01 0.00 -0.01 -0.01 0.04 0.05 -0.00 -0.07 -0.10 36 1 0.00 0.01 0.00 0.02 0.01 -0.10 -0.01 -0.02 0.11 37 1 -0.01 -0.01 -0.00 0.05 -0.03 -0.08 -0.09 0.01 0.07 38 1 -0.01 -0.00 0.02 -0.06 -0.01 0.08 -0.00 0.00 0.00 39 1 0.01 -0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.02 40 1 -0.01 -0.00 -0.00 0.07 0.00 0.04 -0.06 -0.01 -0.04 41 1 0.01 0.00 -0.00 -0.14 -0.04 0.03 0.04 0.01 -0.02 42 1 -0.01 0.02 -0.00 -0.17 0.28 -0.05 -0.04 0.12 -0.06 43 1 -0.10 -0.05 0.13 -0.00 0.00 0.00 -0.02 -0.02 0.03 44 1 -0.01 0.01 -0.00 -0.06 0.09 -0.01 -0.04 0.04 0.02 45 1 0.43 0.06 0.02 0.00 0.00 -0.00 -0.20 -0.03 -0.02 46 1 -0.25 -0.15 0.34 -0.00 -0.00 0.00 0.08 0.05 -0.12 47 1 0.17 0.14 -0.32 0.00 0.00 -0.00 -0.13 -0.08 0.18 48 1 -0.50 -0.06 -0.07 -0.01 -0.00 -0.00 0.19 0.02 0.03 100 101 102 A A A Frequencies -- 1349.6031 1367.4699 1385.4366 Red. masses -- 2.1850 1.7601 1.8741 Frc consts -- 2.3448 1.9392 2.1194 IR Inten -- 2.2971 9.9835 26.1448 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.01 0.00 -0.01 -0.00 0.01 0.00 -0.01 0.02 0.02 5 7 -0.01 0.04 -0.01 0.05 -0.01 -0.01 -0.02 -0.02 0.08 6 7 -0.07 -0.01 -0.04 -0.01 -0.00 -0.00 0.01 0.00 0.01 7 7 -0.01 -0.01 0.01 0.05 -0.06 -0.02 -0.06 0.09 0.00 8 7 0.00 -0.04 0.03 -0.02 0.08 -0.05 0.01 -0.05 0.03 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.04 -0.01 0.03 -0.04 0.01 -0.00 -0.01 -0.02 -0.01 11 6 0.01 -0.03 -0.02 -0.01 0.01 -0.00 0.02 0.03 0.04 12 6 0.01 -0.02 0.00 0.00 -0.09 -0.05 0.02 -0.08 -0.07 13 6 0.02 0.01 -0.02 0.01 -0.00 -0.01 0.00 0.00 -0.01 14 6 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.01 0.00 -0.02 16 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 17 6 0.02 0.00 0.02 0.00 -0.00 0.01 -0.00 -0.00 0.01 18 6 0.16 0.01 0.11 0.01 0.00 0.01 -0.01 -0.00 -0.00 19 6 0.02 -0.00 0.02 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 20 6 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 21 6 0.00 0.03 -0.03 0.01 -0.11 0.09 -0.01 0.09 -0.07 22 6 -0.04 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 24 6 -0.12 0.01 -0.09 -0.00 0.00 -0.00 0.00 0.00 0.00 25 6 0.02 -0.01 -0.02 -0.07 0.08 0.02 0.10 -0.10 -0.03 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.02 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.04 -0.03 0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.10 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.01 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.08 0.28 0.09 0.09 -0.06 0.04 -0.12 -0.15 -0.19 33 1 -0.04 0.18 0.05 -0.20 0.70 0.32 -0.10 0.29 0.35 34 1 0.03 -0.15 -0.05 0.03 0.37 0.15 0.04 0.50 0.19 35 1 0.02 -0.03 -0.02 -0.02 -0.00 -0.01 0.02 0.03 0.05 36 1 -0.01 -0.02 0.05 0.01 -0.00 -0.01 -0.01 0.01 -0.03 37 1 -0.03 0.01 0.03 -0.01 -0.02 -0.02 0.04 0.01 0.00 38 1 0.01 0.00 -0.01 0.07 0.01 -0.13 0.20 0.01 -0.36 39 1 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.01 40 1 -0.03 -0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.00 0.01 41 1 0.02 0.01 -0.01 -0.04 -0.01 0.01 -0.04 -0.01 0.01 42 1 -0.00 0.04 -0.04 -0.20 0.15 0.13 0.23 -0.21 -0.10 43 1 0.08 0.05 -0.14 0.00 0.00 -0.01 -0.01 -0.00 0.01 44 1 -0.02 0.02 0.02 0.11 -0.04 -0.12 -0.18 0.07 0.17 45 1 0.41 0.05 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.15 -0.10 0.21 -0.00 -0.00 0.00 0.00 0.00 0.00 47 1 0.30 0.19 -0.40 0.01 0.01 -0.01 -0.01 -0.01 0.01 48 1 -0.40 -0.05 -0.06 -0.01 -0.00 -0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1397.6904 1405.1062 1427.3452 Red. masses -- 1.4656 1.2378 1.3829 Frc consts -- 1.6869 1.4398 1.6600 IR Inten -- 18.3869 3.7857 114.1181 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.01 0.00 -0.01 0.01 0.01 0.03 -0.05 -0.04 5 7 -0.00 -0.02 0.02 0.00 -0.00 0.00 -0.03 0.02 0.02 6 7 -0.04 -0.01 -0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 7 7 -0.02 0.03 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 8 7 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 9 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.05 0.04 -0.02 0.02 -0.00 -0.01 -0.02 0.11 0.00 11 6 -0.11 0.00 -0.08 -0.05 0.01 -0.03 0.03 -0.02 -0.01 12 6 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.05 -0.03 13 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 14 6 0.03 0.04 0.05 0.02 -0.07 -0.09 -0.01 -0.01 -0.02 15 6 0.05 -0.00 0.05 0.01 -0.01 0.03 -0.02 -0.00 0.00 16 6 0.02 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.02 17 6 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 18 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 19 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.03 -0.01 -0.01 20 6 0.02 0.01 0.00 0.01 0.00 0.00 0.03 0.01 0.01 21 6 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.02 22 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 24 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.02 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 26 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 0.01 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 1 0.64 -0.14 0.47 0.31 -0.08 0.22 -0.10 0.09 -0.05 33 1 0.00 -0.06 0.01 0.01 -0.02 -0.02 -0.02 -0.01 0.13 34 1 0.01 0.18 0.07 -0.00 0.00 0.00 0.04 0.29 0.13 35 1 -0.14 -0.19 -0.22 0.05 0.47 0.23 0.07 0.06 0.09 36 1 0.13 -0.10 -0.14 -0.22 0.29 0.35 -0.06 0.06 0.09 37 1 -0.12 -0.12 -0.23 -0.04 0.12 0.51 0.06 0.04 0.07 38 1 -0.05 -0.01 0.09 0.06 0.01 -0.11 -0.44 -0.04 0.75 39 1 0.01 -0.00 0.02 0.01 -0.00 0.02 0.02 -0.02 0.04 40 1 0.03 -0.00 0.04 0.02 -0.00 0.02 0.04 -0.00 0.06 41 1 -0.04 -0.01 0.02 -0.03 -0.01 0.02 -0.07 -0.03 0.04 42 1 0.06 -0.07 -0.02 0.01 -0.01 0.00 0.02 0.01 -0.03 43 1 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.00 -0.00 44 1 -0.04 0.01 0.04 -0.01 0.01 0.01 0.03 -0.03 -0.01 45 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 47 1 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.01 48 1 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 1438.5493 1442.5347 1476.5164 Red. masses -- 3.0019 3.6584 2.8883 Frc consts -- 3.6602 4.4853 3.7099 IR Inten -- 11.2066 20.6772 37.7737 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.02 0.00 -0.04 0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.01 -0.00 0.03 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.01 5 7 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.21 -0.17 -0.11 6 7 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.07 0.07 0.03 8 7 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.04 -0.05 9 7 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 -0.06 0.07 -0.03 0.02 -0.01 11 6 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.01 0.04 0.00 -0.10 0.08 0.00 13 6 -0.00 -0.00 0.00 0.01 0.04 -0.15 0.00 -0.00 0.01 14 6 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.01 15 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 16 6 -0.01 -0.00 -0.00 0.20 0.01 0.16 -0.01 0.00 -0.01 17 6 0.00 0.00 -0.00 -0.14 -0.04 0.02 0.01 0.00 0.00 18 6 -0.11 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.00 -0.18 -0.04 0.01 0.01 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.19 0.03 0.05 -0.01 -0.00 -0.01 21 6 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.13 0.07 0.11 22 6 0.04 0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.04 0.03 -0.18 -0.00 -0.00 0.01 24 6 0.09 -0.01 0.09 0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.05 -0.05 -0.02 26 6 0.17 0.06 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.16 -0.04 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.17 -0.04 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 0.15 0.05 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.04 -0.03 0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.04 -0.00 -0.03 -0.14 0.11 -0.05 -0.02 0.05 0.01 33 1 -0.00 -0.00 0.01 0.00 -0.05 0.05 -0.14 0.16 0.33 34 1 0.01 -0.00 0.00 0.11 -0.26 -0.07 0.55 -0.39 0.09 35 1 0.00 -0.00 0.00 -0.01 -0.06 -0.04 0.08 -0.02 0.05 36 1 -0.00 0.00 -0.00 0.03 -0.05 -0.04 -0.03 -0.01 0.07 37 1 0.01 0.00 -0.00 -0.01 -0.02 -0.06 0.02 0.01 -0.03 38 1 0.01 0.00 -0.01 0.15 0.01 -0.27 -0.15 -0.02 0.25 39 1 -0.00 0.00 -0.01 0.08 -0.03 0.25 -0.01 -0.00 -0.02 40 1 -0.00 0.00 -0.01 0.15 -0.04 0.33 -0.01 0.00 -0.01 41 1 0.01 0.00 -0.01 -0.46 -0.17 0.28 0.01 0.00 -0.01 42 1 0.00 -0.00 0.00 -0.02 0.01 0.01 0.08 -0.23 0.11 43 1 -0.11 -0.04 0.08 -0.01 -0.00 0.00 0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.17 0.09 0.14 45 1 -0.49 -0.03 -0.15 -0.01 -0.00 -0.00 0.00 0.00 0.00 46 1 0.09 0.13 -0.35 0.00 0.00 -0.01 -0.00 -0.00 0.00 47 1 0.06 0.13 -0.35 -0.00 0.00 -0.00 0.00 0.00 0.00 48 1 -0.47 -0.03 -0.15 -0.01 -0.00 -0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1487.7546 1490.2167 1496.5330 Red. masses -- 1.2333 1.0771 1.8845 Frc consts -- 1.6083 1.4093 2.4867 IR Inten -- 9.3044 9.7565 5.7480 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 7 -0.05 0.04 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 6 7 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.01 7 7 0.03 -0.04 -0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 8 7 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 0.00 -0.02 -0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.00 11 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.02 0.01 12 6 -0.03 0.03 -0.06 -0.01 0.01 -0.01 0.00 -0.00 0.01 13 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 0.01 0.00 0.00 -0.03 -0.03 0.02 0.02 -0.03 0.02 15 6 0.01 0.00 -0.00 -0.02 -0.01 0.01 0.07 0.02 -0.02 16 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.01 0.02 0.01 -0.02 -0.08 -0.05 0.15 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 0.02 0.00 -0.03 0.00 0.00 -0.00 -0.01 0.00 0.01 22 6 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.05 0.04 -0.12 23 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 25 6 -0.05 0.04 0.02 -0.01 0.01 0.00 0.01 -0.01 -0.00 26 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.04 -0.00 0.02 27 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.05 0.03 -0.07 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.04 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.01 0.05 30 6 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.06 -0.01 -0.01 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 -0.02 -0.02 0.05 0.04 0.09 -0.12 0.05 -0.05 33 1 -0.00 -0.41 0.56 -0.00 -0.08 0.12 -0.00 0.04 -0.04 34 1 0.60 -0.04 0.20 0.12 -0.02 0.04 -0.04 0.00 -0.01 35 1 -0.07 0.11 -0.00 -0.01 -0.35 -0.16 -0.45 0.15 -0.28 36 1 0.04 -0.12 -0.02 -0.05 0.58 -0.17 0.14 0.26 -0.40 37 1 -0.16 -0.06 0.03 0.59 0.26 0.05 -0.02 0.08 0.35 38 1 0.04 0.00 -0.08 0.03 0.00 -0.05 -0.03 -0.00 0.06 39 1 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 40 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 41 1 0.02 0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.00 42 1 0.00 0.04 -0.03 -0.00 0.01 -0.01 0.00 -0.01 0.01 43 1 -0.01 -0.00 0.00 0.04 0.01 -0.01 -0.19 -0.05 0.04 44 1 0.10 -0.05 -0.08 0.02 -0.01 -0.02 -0.01 0.01 0.01 45 1 -0.01 -0.00 0.00 0.03 0.01 -0.00 -0.13 -0.03 0.01 46 1 -0.01 -0.01 0.01 0.02 0.02 -0.04 -0.14 -0.09 0.20 47 1 -0.01 -0.00 0.01 0.02 0.01 -0.03 -0.12 -0.08 0.16 48 1 -0.01 -0.00 0.00 0.03 0.01 -0.01 -0.18 -0.04 0.03 112 113 114 A A A Frequencies -- 1498.9272 1516.4610 1536.9029 Red. masses -- 1.4412 3.0562 3.5980 Frc consts -- 1.9078 4.1409 5.0073 IR Inten -- 6.4424 141.5371 97.3899 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 5 7 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.06 -0.12 0.04 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.09 -0.07 -0.05 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.10 -0.15 0.01 9 7 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.01 -0.01 0.00 -0.03 -0.01 -0.00 -0.00 0.00 0.00 11 6 -0.04 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 13 6 0.00 -0.00 0.00 0.18 0.04 0.01 -0.00 -0.00 -0.00 14 6 -0.04 0.02 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.04 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.10 -0.05 0.12 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.12 0.00 -0.14 -0.00 0.00 -0.00 18 6 -0.06 -0.04 0.10 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.09 0.01 -0.14 0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 -0.09 -0.04 0.10 0.00 -0.00 0.00 21 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.15 0.25 -0.04 22 6 0.03 0.03 -0.08 0.00 0.00 -0.00 -0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.19 0.03 0.05 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.19 0.16 0.09 26 6 0.02 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.03 0.02 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.03 -0.01 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.05 -0.01 -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 1 0.06 -0.03 0.04 -0.00 0.01 0.00 0.00 -0.00 -0.00 33 1 0.01 -0.04 0.02 -0.01 0.04 0.01 -0.01 0.19 -0.15 34 1 0.02 0.00 0.01 -0.01 -0.02 -0.01 -0.23 0.14 -0.06 35 1 0.52 -0.28 0.28 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 36 1 -0.20 -0.05 0.42 0.01 -0.00 -0.02 0.00 -0.00 -0.00 37 1 0.26 0.02 -0.36 -0.02 -0.00 0.01 0.00 0.00 0.00 38 1 0.03 0.00 -0.05 0.00 -0.00 -0.03 0.02 0.01 -0.02 39 1 0.00 0.00 0.00 0.47 0.04 0.37 -0.00 -0.00 -0.00 40 1 0.00 0.00 0.00 0.38 0.03 0.25 -0.00 -0.00 0.00 41 1 0.01 0.00 -0.00 0.47 0.12 -0.06 -0.00 -0.00 0.00 42 1 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.37 -0.42 -0.09 43 1 -0.13 -0.03 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.40 -0.22 -0.33 45 1 -0.09 -0.02 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 46 1 -0.10 -0.07 0.14 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.08 -0.05 0.11 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.13 -0.03 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1550.0448 1551.4796 1592.5498 Red. masses -- 7.2394 3.3010 6.8091 Frc consts -- 10.2481 4.6815 10.1749 IR Inten -- 19.2753 39.1639 0.2859 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.32 -0.10 0.16 -0.06 -0.02 0.02 -0.09 -0.03 0.06 7 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 0.01 0.00 -0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.01 10 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.07 -0.02 0.00 -0.02 -0.01 -0.00 -0.02 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.48 0.13 -0.14 0.12 0.03 -0.03 0.12 0.04 -0.05 16 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.07 0.05 -0.17 -0.14 -0.06 0.13 -0.00 0.04 -0.14 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 -0.06 -0.04 0.14 0.04 0.03 -0.09 -0.01 -0.02 0.07 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.09 -0.00 -0.03 0.17 0.06 -0.09 0.16 -0.08 0.33 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 6 0.12 0.00 0.04 -0.11 -0.00 -0.04 -0.17 0.03 -0.16 27 6 0.01 -0.01 0.04 -0.01 -0.04 0.10 -0.01 0.08 -0.23 28 6 -0.01 0.03 -0.11 -0.05 -0.05 0.12 -0.02 -0.08 0.24 29 6 -0.05 0.01 -0.05 -0.15 -0.01 -0.04 0.17 -0.02 0.14 30 6 0.04 -0.04 0.13 0.14 0.04 -0.06 -0.13 0.07 -0.28 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.02 32 1 -0.39 0.01 -0.25 -0.08 0.00 -0.05 -0.11 0.00 -0.07 33 1 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.00 -0.01 34 1 -0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.00 35 1 0.11 -0.04 0.07 0.03 -0.01 0.02 0.02 -0.00 0.01 36 1 -0.09 0.11 0.13 -0.02 0.03 0.04 -0.02 0.02 0.03 37 1 0.13 0.04 -0.02 0.03 0.01 -0.00 0.02 0.00 -0.00 38 1 -0.02 -0.00 0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.01 39 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 40 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.12 0.02 0.03 -0.18 -0.05 0.06 0.03 -0.00 0.06 44 1 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.33 -0.05 0.01 0.46 0.07 -0.01 0.28 0.09 -0.14 46 1 0.03 0.00 0.00 0.25 0.13 -0.26 -0.28 -0.09 0.13 47 1 -0.16 -0.06 0.09 0.26 0.15 -0.30 0.31 0.12 -0.20 48 1 0.02 0.02 -0.05 0.44 0.07 0.01 -0.27 -0.08 0.11 118 119 120 A A A Frequencies -- 1627.4785 1644.9462 1651.0869 Red. masses -- 8.2647 5.6527 7.4558 Frc consts -- 12.8975 9.0118 11.9753 IR Inten -- 55.6532 105.0394 128.9417 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 3 9 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.01 0.00 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 13 6 0.03 0.08 -0.34 0.00 0.00 -0.00 -0.23 -0.05 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.10 -0.07 0.20 -0.01 -0.00 0.00 0.37 0.09 -0.03 17 6 0.12 -0.03 0.25 -0.01 -0.00 -0.00 0.29 0.04 0.13 18 6 0.00 0.00 0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 19 6 -0.09 0.05 -0.30 0.01 0.00 0.00 -0.31 -0.04 -0.13 20 6 0.10 0.08 -0.24 0.01 0.00 -0.00 -0.34 -0.09 0.05 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 -0.01 0.00 -0.00 0.00 23 6 -0.06 -0.12 0.46 -0.00 -0.00 0.00 0.21 0.05 -0.02 24 6 0.00 0.00 -0.00 -0.18 -0.05 0.07 -0.01 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.29 0.06 -0.05 0.01 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.09 -0.16 0.01 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.21 -0.09 0.16 -0.01 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.28 -0.06 0.04 -0.01 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.03 -0.02 0.00 -0.00 0.01 0.01 -0.00 -0.04 34 1 -0.04 -0.04 -0.04 0.01 -0.00 0.00 -0.03 -0.01 -0.01 35 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 38 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 39 1 -0.34 -0.06 -0.15 0.00 -0.00 0.01 -0.18 0.02 -0.30 40 1 0.32 0.07 0.02 -0.00 0.00 -0.01 0.19 -0.03 0.32 41 1 -0.24 -0.02 -0.16 -0.01 -0.00 0.00 0.32 0.11 -0.16 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 -0.00 0.00 -0.39 -0.02 -0.10 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.11 -0.13 0.33 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.00 0.11 0.13 -0.33 0.00 0.00 -0.01 48 1 -0.00 -0.00 -0.00 0.36 0.02 0.11 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2323.1343 3047.0789 3077.4740 Red. masses -- 12.6794 1.0360 1.0837 Frc consts -- 40.3180 5.6673 6.0471 IR Inten -- 168.6196 26.2735 3.1330 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.51 -0.16 0.23 -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 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.01 -0.01 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 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 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 30 6 -0.10 -0.03 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 0.71 0.23 -0.31 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 -0.02 -0.01 0.02 -0.58 -0.41 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.01 -0.01 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.05 35 1 -0.00 0.00 -0.00 -0.26 -0.17 0.30 0.08 0.05 -0.09 36 1 -0.00 0.00 0.00 0.55 0.09 0.23 0.00 -0.00 0.00 37 1 -0.00 -0.00 -0.00 -0.26 0.58 -0.21 -0.02 0.03 -0.01 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3085.8943 3109.2724 3140.7875 Red. masses -- 1.0627 1.1022 1.1014 Frc consts -- 5.9624 6.2783 6.4011 IR Inten -- 19.6972 32.6594 8.8331 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -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 0.01 0.00 -0.01 12 6 -0.06 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.07 0.04 -0.04 0.06 0.05 -0.05 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 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 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.04 -0.03 0.05 -0.02 -0.02 0.03 -0.07 -0.05 0.09 33 1 0.86 0.18 0.09 0.01 0.00 0.00 0.01 0.00 0.00 34 1 -0.18 -0.17 0.39 -0.00 -0.00 0.00 0.01 0.01 -0.02 35 1 0.01 0.00 -0.01 -0.07 -0.02 0.05 -0.53 -0.34 0.63 36 1 -0.00 -0.00 -0.00 0.64 0.12 0.27 -0.32 -0.05 -0.14 37 1 -0.00 0.01 -0.00 0.25 -0.61 0.21 0.11 -0.21 0.07 38 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3153.5347 3184.5423 3192.5239 Red. masses -- 1.1032 1.0881 1.0903 Frc consts -- 6.4640 6.5013 6.5472 IR Inten -- 0.6937 5.9780 2.3735 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 0.06 0.03 -0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 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 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 0.02 -0.07 0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 28 6 -0.00 0.00 -0.00 0.04 -0.00 0.03 -0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.03 -0.08 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 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.43 -0.09 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.33 -0.32 0.76 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.03 0.00 -0.04 0.00 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.02 -0.28 0.78 0.00 0.01 -0.04 46 1 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.28 0.02 -0.19 47 1 0.00 -0.00 0.00 -0.46 0.03 -0.31 0.05 -0.00 0.03 48 1 -0.00 0.00 -0.00 -0.00 -0.02 0.06 -0.04 -0.31 0.88 130 131 132 A A A Frequencies -- 3200.6367 3202.5555 3212.6632 Red. masses -- 1.0953 1.0897 1.0937 Frc consts -- 6.6106 6.5848 6.6511 IR Inten -- 5.4682 0.4628 0.8521 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.00 0.00 -0.02 -0.01 0.03 -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 -0.02 0.01 -0.07 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 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 0.02 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.00 -0.04 28 6 -0.06 0.00 -0.04 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 0.01 -0.03 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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.31 0.15 -0.36 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.03 0.01 -0.03 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.29 -0.11 0.81 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 -0.03 0.00 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.02 -0.19 0.52 0.00 0.00 -0.00 0.00 0.01 -0.03 46 1 0.05 -0.00 0.03 0.00 0.00 0.00 0.78 -0.05 0.52 47 1 0.69 -0.04 0.46 -0.00 0.00 -0.00 -0.04 0.00 -0.03 48 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.11 0.32 133 134 135 A A A Frequencies -- 3215.7168 3216.9005 3252.1140 Red. masses -- 1.0934 1.0936 1.0961 Frc consts -- 6.6618 6.6681 6.8303 IR Inten -- 3.8932 0.9570 1.1395 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.04 0.02 -0.05 -0.02 -0.01 0.02 -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 0.02 0.01 -0.03 0.05 0.02 -0.06 -0.00 -0.00 0.00 20 6 -0.02 0.00 -0.04 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.04 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.05 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 39 1 -0.49 -0.23 0.56 0.24 0.11 -0.27 0.00 0.00 -0.00 40 1 -0.25 -0.13 0.30 -0.56 -0.28 0.66 0.00 0.00 -0.00 41 1 0.16 -0.06 0.43 -0.06 0.02 -0.16 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.20 0.18 -0.44 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.62 -0.59 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 3254.6082 3256.5544 3601.4290 Red. masses -- 1.0947 1.1016 1.0678 Frc consts -- 6.8318 6.8831 8.1597 IR Inten -- 3.1395 2.5030 412.0314 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.06 0.01 5 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 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 0.03 0.03 -0.07 -0.00 0.00 0.00 22 6 -0.05 0.00 -0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.03 0.03 0.00 -0.00 0.00 26 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.14 0.98 -0.09 39 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.00 -0.33 -0.30 0.73 -0.00 0.00 0.00 43 1 0.62 -0.04 0.77 0.00 -0.00 0.00 -0.00 -0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.01 0.37 -0.35 0.00 0.00 -0.00 45 1 -0.00 -0.02 0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6671.28043******************** X 0.99974 0.01735 -0.01493 Y -0.01171 0.94812 0.31770 Z 0.01967 -0.31744 0.94807 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01298 0.00297 0.00282 Rotational constants (GHZ): 0.27052 0.06187 0.05881 Zero-point vibrational energy 934404.1 (Joules/Mol) 223.32793 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.27 25.72 32.17 51.58 56.61 (Kelvin) 70.37 79.02 95.79 102.36 136.00 169.70 197.92 206.22 230.43 263.71 284.02 305.72 322.45 339.96 340.30 395.41 405.31 407.31 425.76 453.69 484.22 510.04 549.97 569.58 586.84 589.26 633.80 669.30 693.00 743.97 758.03 772.65 816.18 826.96 831.67 835.00 874.49 880.99 896.00 921.13 948.17 950.60 982.58 993.66 1015.32 1049.97 1056.21 1070.08 1093.47 1108.96 1110.77 1118.46 1206.64 1216.61 1226.83 1249.00 1250.74 1252.52 1299.66 1301.65 1318.80 1383.90 1396.06 1402.50 1405.77 1418.74 1439.77 1449.75 1473.24 1483.18 1486.29 1519.91 1532.29 1578.98 1594.18 1613.23 1639.52 1652.78 1668.02 1678.92 1709.11 1726.72 1754.54 1763.41 1773.44 1784.32 1802.64 1840.64 1867.66 1887.05 1903.21 1906.59 1915.97 1934.39 1941.78 1967.48 1993.33 2010.96 2021.63 2053.63 2069.75 2075.49 2124.38 2140.55 2144.09 2153.18 2156.62 2181.85 2211.26 2230.17 2232.23 2291.32 2341.58 2366.71 2375.55 3342.47 4384.07 4427.80 4439.91 4473.55 4518.89 4537.23 4581.85 4593.33 4605.00 4607.76 4622.31 4626.70 4628.40 4679.07 4682.66 4685.46 5181.65 Zero-point correction= 0.355896 (Hartree/Particle) Thermal correction to Energy= 0.382523 Thermal correction to Enthalpy= 0.383467 Thermal correction to Gibbs Free Energy= 0.295076 Sum of electronic and zero-point Energies= -1795.457368 Sum of electronic and thermal Energies= -1795.430740 Sum of electronic and thermal Enthalpies= -1795.429796 Sum of electronic and thermal Free Energies= -1795.518188 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 240.037 102.156 186.036 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.033 Vibrational 238.259 96.195 104.888 Vibration 1 0.593 1.987 7.767 Vibration 2 0.593 1.986 6.857 Vibration 3 0.593 1.985 6.413 Vibration 4 0.594 1.982 5.476 Vibration 5 0.594 1.981 5.292 Vibration 6 0.595 1.978 4.861 Vibration 7 0.596 1.976 4.632 Vibration 8 0.598 1.970 4.252 Vibration 9 0.598 1.968 4.121 Vibration 10 0.603 1.953 3.564 Vibration 11 0.608 1.934 3.134 Vibration 12 0.614 1.916 2.838 Vibration 13 0.616 1.910 2.759 Vibration 14 0.622 1.891 2.548 Vibration 15 0.631 1.863 2.295 Vibration 16 0.637 1.844 2.157 Vibration 17 0.644 1.822 2.022 Vibration 18 0.649 1.804 1.926 Vibration 19 0.655 1.785 1.831 Vibration 20 0.655 1.785 1.829 Vibration 21 0.677 1.720 1.566 Vibration 22 0.681 1.708 1.523 Vibration 23 0.682 1.705 1.515 Vibration 24 0.690 1.681 1.440 Vibration 25 0.703 1.644 1.334 Vibration 26 0.717 1.602 1.228 Vibration 27 0.730 1.566 1.146 Vibration 28 0.752 1.508 1.030 Vibration 29 0.763 1.479 0.978 Vibration 30 0.772 1.453 0.934 Vibration 31 0.774 1.449 0.928 Vibration 32 0.800 1.382 0.825 Vibration 33 0.823 1.327 0.751 Vibration 34 0.838 1.291 0.706 Vibration 35 0.872 1.212 0.617 Vibration 36 0.882 1.191 0.594 Vibration 37 0.892 1.168 0.572 Vibration 38 0.923 1.102 0.510 Vibration 39 0.931 1.086 0.495 Vibration 40 0.935 1.079 0.489 Vibration 41 0.937 1.074 0.485 Vibration 42 0.967 1.015 0.436 Vibration 43 0.972 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.188267-135 -135.725226 -312.518882 Total V=0 0.944699D+28 27.975293 64.415493 Vib (Bot) 0.189463-151 -151.722475 -349.353910 Vib (Bot) 1 0.183252D+02 1.263048 2.908276 Vib (Bot) 2 0.115894D+02 1.064060 2.450088 Vib (Bot) 3 0.926444D+01 0.966819 2.226184 Vib (Bot) 4 0.577278D+01 0.761385 1.753153 Vib (Bot) 5 0.525867D+01 0.720876 1.659878 Vib (Bot) 6 0.422732D+01 0.626065 1.441568 Vib (Bot) 7 0.376219D+01 0.575441 1.325002 Vib (Bot) 8 0.309935D+01 0.491270 1.131191 Vib (Bot) 9 0.289842D+01 0.462161 1.064166 Vib (Bot) 10 0.217343D+01 0.337145 0.776304 Vib (Bot) 11 0.173342D+01 0.238905 0.550099 Vib (Bot) 12 0.147910D+01 0.169999 0.391437 Vib (Bot) 13 0.141739D+01 0.151490 0.348819 Vib (Bot) 14 0.126225D+01 0.101146 0.232898 Vib (Bot) 15 0.109455D+01 0.039235 0.090343 Vib (Bot) 16 0.101107D+01 0.004782 0.011012 Vib (Bot) 17 0.933790D+00 -0.029751 -0.068504 Vib (Bot) 18 0.881067D+00 -0.054991 -0.126622 Vib (Bot) 19 0.831245D+00 -0.080271 -0.184831 Vib (Bot) 20 0.830328D+00 -0.080750 -0.185934 Vib (Bot) 21 0.701483D+00 -0.153983 -0.354559 Vib (Bot) 22 0.681876D+00 -0.166295 -0.382908 Vib (Bot) 23 0.678020D+00 -0.168758 -0.388579 Vib (Bot) 24 0.644136D+00 -0.191023 -0.439846 Vib (Bot) 25 0.597804D+00 -0.223442 -0.514493 Vib (Bot) 26 0.552930D+00 -0.257330 -0.592524 Vib (Bot) 27 0.518931D+00 -0.284891 -0.655985 Vib (Bot) 28 0.472264D+00 -0.325815 -0.750217 Vib (Bot) 29 0.451583D+00 -0.345263 -0.794996 Vib (Bot) 30 0.434456D+00 -0.362054 -0.833659 Vib (Bot) 31 0.432125D+00 -0.364391 -0.839041 Vib (Bot) 32 0.392270D+00 -0.406414 -0.935804 Vib (Bot) 33 0.364062D+00 -0.438824 -1.010430 Vib (Bot) 34 0.346734D+00 -0.460004 -1.059198 Vib (Bot) 35 0.312996D+00 -0.504461 -1.161564 Vib (Bot) 36 0.304443D+00 -0.516494 -1.189272 Vib (Bot) 37 0.295856D+00 -0.528920 -1.217884 Vib (Bot) 38 0.272040D+00 -0.565368 -1.301808 Vib (Bot) 39 0.266506D+00 -0.574292 -1.322357 Vib (Bot) 40 0.264135D+00 -0.578174 -1.331294 Vib (Bot) 41 0.262473D+00 -0.580916 -1.337608 Vib (Bot) 42 0.243696D+00 -0.613151 -1.411832 Vib (Bot) 43 0.240765D+00 -0.618407 -1.423936 Vib (V=0) 0.950701D+12 11.978044 27.580466 Vib (V=0) 1 0.188320D+02 1.274897 2.935558 Vib (V=0) 2 0.121002D+02 1.082791 2.493218 Vib (V=0) 3 0.977793D+01 0.990247 2.280127 Vib (V=0) 4 0.629439D+01 0.798954 1.839659 Vib (V=0) 5 0.578239D+01 0.762107 1.754816 Vib (V=0) 6 0.475679D+01 0.677314 1.559572 Vib (V=0) 7 0.429527D+01 0.632991 1.457515 Vib (V=0) 8 0.363942D+01 0.561032 1.291824 Vib (V=0) 9 0.344123D+01 0.536714 1.235830 Vib (V=0) 10 0.273020D+01 0.436194 1.004374 Vib (V=0) 11 0.230410D+01 0.362501 0.834688 Vib (V=0) 12 0.206133D+01 0.314147 0.723351 Vib (V=0) 13 0.200300D+01 0.301681 0.694645 Vib (V=0) 14 0.185768D+01 0.268970 0.619326 Vib (V=0) 15 0.170334D+01 0.231303 0.532594 Vib (V=0) 16 0.162795D+01 0.211641 0.487321 Vib (V=0) 17 0.155923D+01 0.192910 0.444191 Vib (V=0) 18 0.151305D+01 0.179854 0.414130 Vib (V=0) 19 0.147004D+01 0.167328 0.385286 Vib (V=0) 20 0.146925D+01 0.167096 0.384752 Vib (V=0) 21 0.136144D+01 0.133998 0.308542 Vib (V=0) 22 0.134555D+01 0.128900 0.296803 Vib (V=0) 23 0.134244D+01 0.127896 0.294491 Vib (V=0) 24 0.131542D+01 0.119065 0.274156 Vib (V=0) 25 0.127934D+01 0.106986 0.246343 Vib (V=0) 26 0.124547D+01 0.095335 0.219516 Vib (V=0) 27 0.122062D+01 0.086579 0.199357 Vib (V=0) 28 0.118777D+01 0.074734 0.172081 Vib (V=0) 29 0.117374D+01 0.069572 0.160196 Vib (V=0) 30 0.116238D+01 0.065350 0.150473 Vib (V=0) 31 0.116086D+01 0.064779 0.149158 Vib (V=0) 32 0.113551D+01 0.055192 0.127084 Vib (V=0) 33 0.111850D+01 0.048636 0.111988 Vib (V=0) 34 0.110846D+01 0.044720 0.102972 Vib (V=0) 35 0.108989D+01 0.037381 0.086074 Vib (V=0) 36 0.108539D+01 0.035587 0.081942 Vib (V=0) 37 0.108097D+01 0.033815 0.077862 Vib (V=0) 38 0.106921D+01 0.029065 0.066925 Vib (V=0) 39 0.106659D+01 0.027998 0.064468 Vib (V=0) 40 0.106548D+01 0.027545 0.063425 Vib (V=0) 41 0.106471D+01 0.027229 0.062698 Vib (V=0) 42 0.105623D+01 0.023757 0.054703 Vib (V=0) 43 0.105495D+01 0.023231 0.053492 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.276634D+08 7.441906 17.135622 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007840 -0.000000910 0.000009632 2 9 -0.000000508 -0.000001692 0.000003591 3 9 0.000002233 0.000000459 -0.000000258 4 8 -0.000009815 0.000009761 0.000005019 5 7 -0.000003913 0.000005729 -0.000008729 6 7 -0.000006909 0.000004078 -0.000000483 7 7 0.000000177 0.000002004 0.000005506 8 7 -0.000008874 -0.000002939 0.000003883 9 7 0.000010357 -0.000007712 -0.000003578 10 6 -0.000001223 0.000001342 -0.000007909 11 6 0.000003780 -0.000002849 0.000006977 12 6 -0.000003882 -0.000003366 -0.000003096 13 6 0.000002633 -0.000002998 0.000020859 14 6 -0.000001384 0.000002955 0.000006720 15 6 -0.000002268 0.000000079 -0.000018570 16 6 0.000006065 0.000003751 -0.000014523 17 6 -0.000004144 0.000000712 -0.000005353 18 6 0.000013294 0.000001247 0.000005900 19 6 -0.000005760 0.000000127 -0.000007067 20 6 0.000009572 0.000002628 -0.000003303 21 6 0.000001226 -0.000001706 0.000013381 22 6 -0.000005660 -0.000001529 -0.000005923 23 6 -0.000008450 -0.000006495 0.000011551 24 6 -0.000006360 -0.000001875 -0.000000477 25 6 0.000012968 -0.000004698 -0.000015005 26 6 -0.000005550 0.000001531 0.000002426 27 6 0.000001833 -0.000003994 0.000009668 28 6 0.000007880 0.000002164 -0.000006047 29 6 0.000000164 0.000002692 -0.000009442 30 6 0.000004071 -0.000010645 0.000006615 31 6 -0.000014354 0.000020209 0.000001628 32 1 0.000000040 -0.000000068 -0.000001697 33 1 -0.000000895 0.000002677 0.000000159 34 1 0.000002594 -0.000000676 -0.000000526 35 1 0.000000396 -0.000001991 -0.000001666 36 1 -0.000000514 -0.000000692 -0.000000810 37 1 0.000001861 -0.000000932 -0.000000925 38 1 0.000005291 -0.000004680 0.000002552 39 1 -0.000003735 -0.000000611 -0.000001803 40 1 0.000001193 -0.000000456 0.000001279 41 1 0.000000836 -0.000000193 0.000000139 42 1 0.000001661 -0.000002998 0.000000894 43 1 -0.000001877 -0.000001345 0.000000674 44 1 -0.000000932 -0.000000080 -0.000000082 45 1 0.000001264 0.000002560 -0.000001182 46 1 -0.000000306 0.000001859 -0.000001833 47 1 -0.000002211 0.000000230 -0.000000859 48 1 0.000000295 -0.000000666 0.000002093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020859 RMS 0.000005833 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018951 RMS 0.000003287 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00089 0.00230 0.00280 0.00301 0.00490 Eigenvalues --- 0.00521 0.00866 0.00968 0.01422 0.01476 Eigenvalues --- 0.01537 0.01666 0.01734 0.01755 0.01787 Eigenvalues --- 0.01826 0.01925 0.02167 0.02271 0.02300 Eigenvalues --- 0.02340 0.02349 0.02379 0.02463 0.02478 Eigenvalues --- 0.02630 0.02750 0.02868 0.02880 0.03368 Eigenvalues --- 0.03668 0.03688 0.03749 0.04170 0.04361 Eigenvalues --- 0.04489 0.04575 0.04710 0.04849 0.05175 Eigenvalues --- 0.05339 0.05791 0.06081 0.06429 0.07225 Eigenvalues --- 0.07452 0.08220 0.08223 0.08229 0.09407 Eigenvalues --- 0.10021 0.10688 0.10921 0.11249 0.11583 Eigenvalues --- 0.11690 0.11818 0.11908 0.12081 0.12353 Eigenvalues --- 0.12675 0.13327 0.13982 0.14715 0.15879 Eigenvalues --- 0.16165 0.17171 0.17334 0.17608 0.17704 Eigenvalues --- 0.18061 0.18268 0.18551 0.19260 0.19377 Eigenvalues --- 0.19544 0.19814 0.20351 0.20503 0.20697 Eigenvalues --- 0.21680 0.22421 0.22644 0.23022 0.23975 Eigenvalues --- 0.25329 0.25824 0.26131 0.26398 0.27858 Eigenvalues --- 0.28172 0.29079 0.29208 0.30396 0.31056 Eigenvalues --- 0.32990 0.33600 0.33654 0.33804 0.34076 Eigenvalues --- 0.34167 0.34776 0.34886 0.35202 0.35653 Eigenvalues --- 0.35889 0.36069 0.36151 0.36238 0.36364 Eigenvalues --- 0.36764 0.36839 0.36954 0.37128 0.37198 Eigenvalues --- 0.37399 0.37579 0.38685 0.40227 0.41487 Eigenvalues --- 0.41518 0.42415 0.42792 0.43924 0.45210 Eigenvalues --- 0.45232 0.45961 0.46217 0.47183 0.47526 Eigenvalues --- 0.48157 0.48737 0.50674 0.51584 0.51877 Eigenvalues --- 0.56263 0.59677 1.21604 Angle between quadratic step and forces= 79.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00176638 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33558 0.00001 0.00000 0.00006 0.00006 3.33564 R2 3.25722 -0.00001 0.00000 -0.00004 -0.00004 3.25717 R3 2.58238 0.00000 0.00000 0.00002 0.00002 2.58240 R4 2.55753 -0.00000 0.00000 -0.00001 -0.00001 2.55752 R5 2.67594 -0.00001 0.00000 -0.00003 -0.00003 2.67591 R6 1.84119 -0.00001 0.00000 -0.00001 -0.00001 1.84118 R7 2.57085 -0.00000 0.00000 -0.00002 -0.00002 2.57083 R8 2.75621 -0.00000 0.00000 -0.00001 -0.00001 2.75620 R9 2.54612 -0.00000 0.00000 0.00000 0.00000 2.54612 R10 2.44805 0.00000 0.00000 -0.00002 -0.00002 2.44803 R11 2.61203 0.00001 0.00000 0.00004 0.00004 2.61207 R12 2.50283 -0.00001 0.00000 -0.00002 -0.00002 2.50281 R13 2.50168 0.00000 0.00000 0.00001 0.00001 2.50169 R14 2.56486 0.00001 0.00000 0.00004 0.00004 2.56490 R15 2.18519 0.00001 0.00000 0.00001 0.00001 2.18520 R16 2.97299 0.00001 0.00000 0.00001 0.00001 2.97300 R17 2.93632 -0.00001 0.00000 -0.00001 -0.00001 2.93631 R18 2.91741 -0.00000 0.00000 -0.00000 -0.00000 2.91741 R19 2.90833 -0.00000 0.00000 -0.00001 -0.00001 2.90832 R20 2.85669 -0.00000 0.00000 -0.00002 -0.00002 2.85667 R21 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06331 R22 2.06063 -0.00000 0.00000 -0.00000 -0.00000 2.06063 R23 2.05580 -0.00000 0.00000 -0.00000 -0.00000 2.05580 R24 2.63636 -0.00001 0.00000 -0.00003 -0.00003 2.63633 R25 2.64394 0.00001 0.00000 0.00003 0.00003 2.64397 R26 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R27 2.06262 0.00000 0.00000 0.00001 0.00001 2.06262 R28 2.06368 0.00000 0.00000 0.00000 0.00000 2.06369 R29 2.61712 0.00001 0.00000 0.00002 0.00002 2.61714 R30 2.63177 -0.00000 0.00000 -0.00002 -0.00002 2.63175 R31 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R32 2.59394 -0.00000 0.00000 0.00000 0.00000 2.59394 R33 2.78584 -0.00000 0.00000 -0.00001 -0.00001 2.78583 R34 2.61767 -0.00001 0.00000 -0.00002 -0.00002 2.61764 R35 2.04412 0.00000 0.00000 0.00000 0.00000 2.04412 R36 2.61583 0.00001 0.00000 0.00003 0.00003 2.61586 R37 2.04516 -0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03916 0.00000 0.00000 0.00000 0.00000 2.03916 R39 2.03732 -0.00000 0.00000 -0.00001 -0.00001 2.03731 R40 2.65449 0.00000 0.00000 0.00002 0.00002 2.65450 R41 2.65315 -0.00000 0.00000 -0.00000 -0.00000 2.65315 R42 2.03931 0.00000 0.00000 -0.00000 -0.00000 2.03931 R43 2.61884 0.00001 0.00000 0.00001 0.00001 2.61885 R44 2.04651 -0.00000 0.00000 -0.00001 -0.00001 2.04650 R45 2.62182 0.00000 0.00000 0.00001 0.00001 2.62182 R46 2.04415 0.00000 0.00000 -0.00000 -0.00000 2.04415 R47 2.65281 -0.00000 0.00000 -0.00001 -0.00001 2.65281 R48 2.04631 -0.00000 0.00000 -0.00001 -0.00001 2.04630 R49 2.64990 0.00000 0.00000 -0.00000 -0.00000 2.64990 R50 2.04652 -0.00000 0.00000 -0.00001 -0.00001 2.04651 R51 2.70076 0.00000 0.00000 -0.00000 -0.00000 2.70075 A1 1.55691 0.00000 0.00000 -0.00001 -0.00001 1.55690 A2 1.89193 0.00000 0.00000 0.00005 0.00005 1.89198 A3 2.10403 -0.00001 0.00000 -0.00004 -0.00004 2.10399 A4 1.90448 0.00001 0.00000 0.00002 0.00002 1.90450 A5 2.27468 -0.00000 0.00000 0.00002 0.00002 2.27469 A6 1.96770 0.00000 0.00000 0.00002 0.00002 1.96772 A7 1.79642 0.00000 0.00000 0.00001 0.00001 1.79643 A8 1.79740 0.00000 0.00000 0.00000 0.00000 1.79740 A9 1.87062 0.00000 0.00000 0.00004 0.00004 1.87065 A10 1.90299 -0.00001 0.00000 0.00001 0.00001 1.90300 A11 1.92647 0.00000 0.00000 -0.00002 -0.00002 1.92645 A12 1.92226 0.00000 0.00000 -0.00003 -0.00003 1.92223 A13 1.90568 -0.00000 0.00000 0.00001 0.00001 1.90569 A14 1.93480 0.00000 0.00000 -0.00001 -0.00001 1.93478 A15 1.94684 0.00000 0.00000 0.00001 0.00001 1.94685 A16 1.98034 0.00000 0.00000 0.00002 0.00002 1.98036 A17 1.85443 -0.00000 0.00000 -0.00000 -0.00000 1.85443 A18 1.92051 -0.00000 0.00000 0.00000 0.00000 1.92051 A19 1.89241 -0.00000 0.00000 -0.00003 -0.00003 1.89238 A20 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86430 A21 1.96148 -0.00001 0.00000 -0.00002 -0.00002 1.96147 A22 1.88781 0.00000 0.00000 -0.00003 -0.00003 1.88777 A23 1.87272 0.00001 0.00000 0.00004 0.00004 1.87275 A24 1.89310 0.00000 0.00000 0.00002 0.00002 1.89312 A25 1.94409 0.00000 0.00000 -0.00001 -0.00001 1.94408 A26 1.90324 -0.00000 0.00000 -0.00001 -0.00001 1.90324 A27 2.15316 0.00001 0.00000 0.00005 0.00005 2.15321 A28 2.10761 -0.00000 0.00000 -0.00002 -0.00002 2.10759 A29 2.02234 -0.00001 0.00000 -0.00003 -0.00003 2.02231 A30 1.92889 0.00000 0.00000 0.00002 0.00002 1.92891 A31 1.93312 0.00000 0.00000 0.00000 0.00000 1.93312 A32 1.91528 0.00000 0.00000 0.00001 0.00001 1.91529 A33 1.90062 -0.00000 0.00000 -0.00002 -0.00002 1.90061 A34 1.89599 -0.00000 0.00000 -0.00002 -0.00002 1.89597 A35 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A36 1.97687 -0.00000 0.00000 -0.00002 -0.00002 1.97686 A37 2.10269 -0.00001 0.00000 -0.00007 -0.00007 2.10261 A38 2.20308 0.00001 0.00000 0.00009 0.00009 2.20317 A39 2.08460 0.00000 0.00000 0.00000 0.00000 2.08460 A40 2.03259 -0.00000 0.00000 -0.00003 -0.00003 2.03256 A41 2.16599 0.00000 0.00000 0.00003 0.00003 2.16602 A42 2.13556 0.00000 0.00000 0.00001 0.00001 2.13557 A43 2.06050 0.00000 0.00000 0.00002 0.00002 2.06052 A44 2.08709 -0.00000 0.00000 -0.00003 -0.00003 2.08706 A45 1.99604 -0.00000 0.00000 -0.00004 -0.00004 1.99599 A46 2.07940 0.00000 0.00000 -0.00002 -0.00002 2.07938 A47 2.20774 0.00000 0.00000 0.00006 0.00006 2.20780 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04397 A49 2.11373 -0.00000 0.00000 -0.00003 -0.00003 2.11370 A50 2.12549 0.00000 0.00000 0.00002 0.00002 2.12551 A51 2.06593 0.00000 0.00000 0.00001 0.00001 2.06594 A52 2.11999 -0.00000 0.00000 -0.00001 -0.00001 2.11998 A53 2.09726 0.00000 0.00000 -0.00000 -0.00000 2.09726 A54 1.92763 -0.00001 0.00000 -0.00002 -0.00002 1.92761 A55 2.14717 0.00000 0.00000 -0.00002 -0.00002 2.14715 A56 2.20837 0.00001 0.00000 0.00004 0.00004 2.20841 A57 1.92721 0.00000 0.00000 0.00004 0.00004 1.92725 A58 2.10312 -0.00000 0.00000 -0.00007 -0.00007 2.10305 A59 2.25285 0.00000 0.00000 0.00003 0.00003 2.25288 A60 2.06672 0.00000 0.00000 0.00003 0.00003 2.06675 A61 2.08389 0.00000 0.00000 -0.00000 -0.00000 2.08389 A62 2.13258 -0.00000 0.00000 -0.00002 -0.00002 2.13255 A63 2.12382 0.00000 0.00000 0.00005 0.00005 2.12387 A64 2.09111 -0.00000 0.00000 -0.00001 -0.00001 2.09110 A65 2.06825 -0.00000 0.00000 -0.00004 -0.00004 2.06821 A66 1.99883 -0.00000 0.00000 -0.00001 -0.00001 1.99882 A67 2.12621 0.00000 0.00000 0.00002 0.00002 2.12622 A68 2.15814 0.00000 0.00000 -0.00001 -0.00001 2.15813 A69 2.11223 0.00000 0.00000 0.00002 0.00002 2.11225 A70 2.10026 0.00000 0.00000 0.00006 0.00006 2.10031 A71 2.07066 -0.00000 0.00000 -0.00007 -0.00007 2.07059 A72 2.11042 0.00000 0.00000 0.00004 0.00004 2.11046 A73 2.07606 -0.00000 0.00000 -0.00001 -0.00001 2.07605 A74 2.09670 -0.00000 0.00000 -0.00003 -0.00003 2.09668 A75 2.09377 0.00000 0.00000 0.00001 0.00001 2.09378 A76 2.09883 -0.00000 0.00000 -0.00002 -0.00002 2.09881 A77 2.09057 0.00000 0.00000 0.00001 0.00001 2.09058 A78 2.09522 -0.00000 0.00000 -0.00001 -0.00001 2.09521 A79 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 A80 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A81 2.08646 -0.00000 0.00000 -0.00001 -0.00001 2.08645 A82 2.09687 0.00000 0.00000 0.00001 0.00001 2.09688 A83 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A84 3.14047 -0.00001 0.00000 -0.00009 -0.00009 3.14038 A85 3.14079 0.00002 0.00000 0.00031 0.00031 3.14110 D1 0.00887 -0.00000 0.00000 -0.00002 -0.00002 0.00885 D2 3.11696 0.00000 0.00000 0.00001 0.00001 3.11697 D3 -0.00639 0.00000 0.00000 0.00007 0.00007 -0.00632 D4 3.13213 0.00000 0.00000 0.00034 0.00034 3.13246 D5 -2.75482 0.00000 0.00000 0.00052 0.00052 -2.75430 D6 -0.67442 0.00000 0.00000 0.00051 0.00051 -0.67391 D7 1.45485 0.00000 0.00000 0.00049 0.00049 1.45535 D8 3.13859 -0.00000 0.00000 -0.00014 -0.00014 3.13846 D9 -0.00192 -0.00000 0.00000 -0.00004 -0.00004 -0.00195 D10 -1.01500 0.00000 0.00000 -0.00018 -0.00018 -1.01518 D11 1.07439 -0.00000 0.00000 -0.00018 -0.00018 1.07420 D12 3.12534 0.00000 0.00000 -0.00019 -0.00019 3.12515 D13 2.12525 0.00000 0.00000 -0.00030 -0.00030 2.12495 D14 -2.06855 -0.00000 0.00000 -0.00030 -0.00030 -2.06885 D15 -0.01759 0.00000 0.00000 -0.00031 -0.00031 -0.01790 D16 -0.00178 0.00000 0.00000 0.00005 0.00005 -0.00173 D17 -3.13815 0.00000 0.00000 0.00002 0.00002 -3.13813 D18 3.14104 0.00000 0.00000 0.00016 0.00016 3.14120 D19 0.00467 0.00000 0.00000 0.00013 0.00013 0.00479 D20 -0.00876 0.00000 0.00000 -0.00003 -0.00003 -0.00879 D21 -3.11455 0.00000 0.00000 -0.00007 -0.00007 -3.11462 D22 0.00374 -0.00000 0.00000 0.00009 0.00009 0.00383 D23 -3.13444 -0.00000 0.00000 -0.00008 -0.00008 -3.13453 D24 0.00507 0.00000 0.00000 0.00002 0.00002 0.00509 D25 -3.14061 0.00000 0.00000 0.00001 0.00001 -3.14060 D26 0.00454 -0.00000 0.00000 -0.00004 -0.00004 0.00451 D27 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D28 -0.00613 0.00000 0.00000 0.00001 0.00001 -0.00612 D29 3.13963 0.00000 0.00000 0.00002 0.00002 3.13965 D30 -0.89623 -0.00000 0.00000 0.00002 0.00002 -0.89621 D31 1.28469 -0.00000 0.00000 0.00004 0.00004 1.28474 D32 -2.95527 -0.00000 0.00000 0.00005 0.00005 -2.95522 D33 -2.96418 0.00000 0.00000 -0.00000 -0.00000 -2.96418 D34 -0.78326 0.00000 0.00000 0.00002 0.00002 -0.78324 D35 1.25997 0.00000 0.00000 0.00003 0.00003 1.25999 D36 1.19067 -0.00000 0.00000 0.00002 0.00002 1.19069 D37 -2.91160 -0.00000 0.00000 0.00005 0.00005 -2.91155 D38 -0.86837 0.00000 0.00000 0.00005 0.00005 -0.86832 D39 1.15001 -0.00000 0.00000 -0.00014 -0.00014 1.14988 D40 -0.93628 0.00000 0.00000 -0.00010 -0.00010 -0.93639 D41 -3.03105 -0.00000 0.00000 -0.00010 -0.00010 -3.03115 D42 -3.08520 -0.00000 0.00000 -0.00010 -0.00010 -3.08531 D43 1.11169 0.00000 0.00000 -0.00007 -0.00007 1.11162 D44 -0.98308 -0.00000 0.00000 -0.00007 -0.00007 -0.98315 D45 -0.97422 -0.00000 0.00000 -0.00012 -0.00012 -0.97433 D46 -3.06051 0.00000 0.00000 -0.00008 -0.00008 -3.06060 D47 1.12791 0.00000 0.00000 -0.00008 -0.00008 1.12782 D48 -3.09152 0.00000 0.00000 -0.00008 -0.00008 -3.09160 D49 0.06339 0.00000 0.00000 -0.00010 -0.00010 0.06329 D50 1.13965 -0.00000 0.00000 -0.00012 -0.00012 1.13952 D51 -1.98863 -0.00000 0.00000 -0.00014 -0.00014 -1.98877 D52 -0.98111 -0.00000 0.00000 -0.00008 -0.00008 -0.98119 D53 2.17380 -0.00000 0.00000 -0.00010 -0.00010 2.17370 D54 1.12743 0.00000 0.00000 -0.00009 -0.00009 1.12734 D55 -0.98050 0.00000 0.00000 -0.00008 -0.00008 -0.98059 D56 -3.06518 -0.00000 0.00000 -0.00008 -0.00008 -3.06526 D57 -1.08647 -0.00000 0.00000 -0.00012 -0.00012 -1.08659 D58 3.08878 -0.00000 0.00000 -0.00012 -0.00012 3.08867 D59 1.00411 -0.00000 0.00000 -0.00012 -0.00012 1.00399 D60 -3.11968 0.00000 0.00000 -0.00010 -0.00010 -3.11978 D61 1.05558 -0.00000 0.00000 -0.00009 -0.00009 1.05548 D62 -1.02910 -0.00000 0.00000 -0.00010 -0.00010 -1.02920 D63 1.92273 0.00000 0.00000 0.00058 0.00058 1.92331 D64 -1.25702 0.00000 0.00000 0.00062 0.00062 -1.25640 D65 -2.16545 0.00000 0.00000 0.00061 0.00061 -2.16484 D66 0.93799 0.00000 0.00000 0.00065 0.00065 0.93863 D67 -0.11472 0.00000 0.00000 0.00057 0.00057 -0.11415 D68 2.98872 0.00000 0.00000 0.00061 0.00061 2.98933 D69 0.01041 -0.00000 0.00000 0.00000 0.00000 0.01041 D70 -3.13263 0.00000 0.00000 -0.00001 -0.00001 -3.13264 D71 3.13928 -0.00000 0.00000 0.00002 0.00002 3.13930 D72 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00375 D73 3.13260 -0.00000 0.00000 0.00001 0.00001 3.13261 D74 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D75 0.00337 -0.00000 0.00000 -0.00001 -0.00001 0.00336 D76 -3.12864 -0.00000 0.00000 -0.00002 -0.00002 -3.12866 D77 -3.14116 0.00000 0.00000 -0.00001 -0.00001 -3.14116 D78 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D79 0.00184 0.00000 0.00000 0.00001 0.00001 0.00185 D80 -3.13897 0.00000 0.00000 0.00001 0.00001 -3.13896 D81 -0.00118 0.00000 0.00000 0.00001 0.00001 -0.00118 D82 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D83 3.13069 0.00000 0.00000 0.00001 0.00001 3.13070 D84 -0.00909 -0.00000 0.00000 0.00001 0.00001 -0.00909 D85 0.00309 -0.00000 0.00000 -0.00011 -0.00011 0.00298 D86 -3.13509 -0.00000 0.00000 -0.00040 -0.00040 -3.13550 D87 3.14097 -0.00000 0.00000 0.00008 0.00008 3.14105 D88 0.00279 -0.00000 0.00000 -0.00021 -0.00021 0.00258 D89 -3.02590 -0.00000 0.00000 -0.00336 -0.00336 -3.02926 D90 0.11676 -0.00000 0.00000 -0.00336 -0.00336 0.11340 D91 0.11955 -0.00000 0.00000 -0.00355 -0.00355 0.11600 D92 -3.02097 -0.00000 0.00000 -0.00356 -0.00356 -3.02453 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D94 0.00064 -0.00000 0.00000 -0.00001 -0.00001 0.00063 D95 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D96 3.14144 -0.00000 0.00000 -0.00002 -0.00002 3.14143 D97 3.14128 -0.00000 0.00000 -0.00001 -0.00001 3.14127 D98 -0.00094 0.00000 0.00000 0.00001 0.00001 -0.00093 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13886 0.00000 0.00000 0.00001 0.00001 3.13888 D101 -3.13564 -0.00000 0.00000 -0.00021 -0.00021 -3.13584 D102 0.01427 -0.00000 0.00000 -0.00042 -0.00042 0.01385 D103 0.00490 -0.00000 0.00000 -0.00020 -0.00020 0.00470 D104 -3.12838 -0.00000 0.00000 -0.00042 -0.00042 -3.12879 D105 3.13644 0.00000 0.00000 0.00018 0.00018 3.13662 D106 -0.00421 0.00000 0.00000 0.00019 0.00019 -0.00401 D107 -0.00412 0.00000 0.00000 0.00018 0.00018 -0.00394 D108 3.13842 0.00000 0.00000 0.00019 0.00019 3.13861 D109 -0.00248 0.00000 0.00000 0.00009 0.00009 -0.00239 D110 -3.13981 -0.00000 0.00000 -0.00003 -0.00003 -3.13984 D111 3.13094 0.00000 0.00000 0.00030 0.00030 3.13124 D112 -0.00639 0.00000 0.00000 0.00018 0.00018 -0.00621 D113 0.00093 -0.00000 0.00000 -0.00005 -0.00005 0.00088 D114 -3.13986 -0.00000 0.00000 -0.00005 -0.00005 -3.13992 D115 3.14157 -0.00000 0.00000 -0.00006 -0.00006 3.14151 D116 0.00077 -0.00000 0.00000 -0.00006 -0.00006 0.00071 D117 -0.00081 -0.00000 0.00000 0.00004 0.00004 -0.00077 D118 -3.14138 -0.00000 0.00000 -0.00003 -0.00003 -3.14141 D119 3.13654 0.00000 0.00000 0.00017 0.00017 3.13671 D120 -0.00403 -0.00000 0.00000 0.00009 0.00009 -0.00394 D121 0.00158 0.00000 0.00000 -0.00006 -0.00006 0.00152 D122 -3.14104 0.00000 0.00000 0.00001 0.00001 -3.14103 D123 -3.14081 0.00000 0.00000 -0.00006 -0.00006 -3.14087 D124 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00023 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.011798 0.001800 NO RMS Displacement 0.001766 0.001200 NO Predicted change in Energy=-3.378814D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7651 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7236 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3665 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3534 -DE/DX = 0.0 ! ! R5 R(4,10) 1.416 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9743 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3604 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4585 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3473 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2954 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3822 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3244 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3238 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3573 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1564 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5732 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5538 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5438 -DE/DX = 0.0 ! ! R19 R(11,14) 1.539 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5117 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0919 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0904 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0879 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3951 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3991 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0889 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0915 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0921 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3849 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3927 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0814 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3727 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4742 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3852 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3843 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0823 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0791 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0781 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4047 -DE/DX = 0.0 ! ! R41 R(24,27) 1.404 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0792 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.083 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3874 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0817 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4038 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0829 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4023 -DE/DX = 0.0 ! ! R50 R(29,48) 1.083 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4292 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2039 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.4022 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.5497 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1199 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3304 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.7423 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.9279 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.9834 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1805 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0341 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.3774 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1355 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.1879 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.855 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.5463 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.466 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2508 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0373 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.4253 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.8165 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3837 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.1615 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3009 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.468 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.3879 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.0475 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.37 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.7558 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8701 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.5184 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7596 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.7383 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8967 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6312 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2362 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2655 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.4709 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.2322 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.439 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4572 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.1038 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.359 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0592 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.5796 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.362 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.1399 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4978 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1108 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1064 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7829 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3698 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.4657 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.1644 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4438 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0228 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.5326 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4235 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.4959 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0803 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4158 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3979 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1863 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.6889 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8113 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.4997 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.5239 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8237 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.652 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.0231 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3392 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6362 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9204 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.9489 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1308 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9649 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2532 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7816 -DE/DX = 0.0 ! ! A78 A(27,29,30) 120.0467 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.197 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7563 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.5448 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1426 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.3125 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9304 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9718 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.507 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.5895 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.362 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.4769 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -157.8099 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -38.6123 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 83.3852 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 179.8203 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1119 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.1652 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 61.5473 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.0581 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.7508 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.5366 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.0258 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0992 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8019 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.9773 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.2746 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.5036 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.4546 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2195 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5951 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2915 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9429 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2583 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9481 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3506 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8886 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.349 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 73.6099 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -169.3216 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -169.8351 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -44.8762 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 72.1923 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.2217 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -166.8193 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -49.7509 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.883 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.6511 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.6723 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.775 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.6909 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.3303 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.8252 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.3594 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.6195 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.1356 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.6264 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.2899 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.9481 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.2183 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.5438 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5919 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1834 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.6266 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.2571 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.9676 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.5244 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.7501 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.4746 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9686 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.1974 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.9866 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.0363 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.7797 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.5401 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.2759 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.5963 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.4871 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8685 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2149 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.4854 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.0339 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1927 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2588 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9754 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0698 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1058 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8491 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0676 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9639 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.3758 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.5205 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1706 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.6506 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9691 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.1479 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -173.5638 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 6.4972 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.6463 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.2927 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9989 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.036 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0444 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9905 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9818 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0534 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1205 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8444 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.6705 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.7935 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2693 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.2667 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7153 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.23 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.2257 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.829 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1367 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8996 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.407 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3559 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0505 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9041 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9951 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0406 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0441 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9896 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.72 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2255 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0868 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9678 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9585 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0131 -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 0.278376D+01 0.707561D+01 0.236017D+02 x -0.183003D+01 -0.465147D+01 -0.155156D+02 y -0.121588D+01 -0.309046D+01 -0.103087D+02 z 0.170937D+01 0.434479D+01 0.144927D+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 0.366890D+03 0.543675D+02 0.604920D+02 aniso 0.228788D+03 0.339029D+02 0.377220D+02 xx 0.494348D+03 0.732549D+02 0.815070D+02 yx 0.356814D+02 0.528744D+01 0.588307D+01 yy 0.265751D+03 0.393802D+02 0.438164D+02 zx -0.305084D+02 -0.452088D+01 -0.503015D+01 zy -0.407474D+02 -0.603814D+01 -0.671834D+01 zz 0.340572D+03 0.504675D+02 0.561527D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.77227787 -1.00596424 3.47325068 9 -2.37728631 0.83802049 7.39533093 9 -11.06507682 -0.74196316 8.18888179 8 -3.01651656 -0.32006952 -0.62239111 7 -2.77382772 4.74822208 1.72002774 7 2.77575273 -2.03860058 -0.82995463 7 -3.97086134 4.93269311 -0.54764574 7 -5.10139387 8.16914640 1.98594847 7 9.71658364 -2.66537709 -13.44644040 6 -2.33497553 0.04271175 1.93974301 6 -0.42751016 -2.12229727 2.65596871 6 -1.04260192 2.66385193 2.22494619 6 -4.68826243 -0.14700150 3.65361042 6 -1.47158071 -4.74291112 1.94838470 6 2.17248260 -1.76708460 1.52701537 6 -4.61818472 0.23824683 6.26072963 6 -7.05262380 -0.75919293 2.64098182 6 5.31997499 -1.64661465 -1.27265290 6 -6.70659106 0.05648254 7.82752603 6 -9.21212427 -0.96664439 4.13085502 6 -3.48099412 6.69764694 3.19731764 6 6.69719335 -1.06181154 0.84626713 6 -8.99145337 -0.55130655 6.70405702 6 6.29502630 -1.87179503 -3.87254712 6 -5.34592746 7.00773903 -0.28778019 6 8.89328466 -1.75153411 -4.40255225 6 4.60588661 -2.21340225 -5.88980226 6 9.78056760 -1.95307546 -6.85824798 6 5.47524848 -2.41896285 -8.35473288 6 8.07313909 -2.28856426 -8.86063367 6 8.98035129 -2.49775756 -11.39584549 1 -0.20456374 -2.04071567 4.70558422 1 0.50970406 2.77662041 0.87445615 1 -0.30092395 2.93144959 4.12353241 1 -1.68006089 -4.90932865 -0.09202633 1 -3.30589115 -5.06302192 2.83564146 1 -0.17412798 -6.20931128 2.60036076 1 -3.62025837 1.28366125 -1.29583525 1 -7.17895232 -1.09482223 0.62911672 1 -6.54837548 0.37876362 9.83987431 1 -11.02770775 -1.44290128 3.31874305 1 -2.77803599 6.96811675 5.09227162 1 8.68804090 -0.66320862 1.01449326 1 -6.54727470 7.69614189 -1.78499531 1 10.24740515 -1.51253236 -2.88682443 1 2.60241300 -2.31358814 -5.49658094 1 11.78886057 -1.86029518 -7.23974099 1 4.15242694 -2.67904333 -9.89445046 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.278376D+01 0.707561D+01 0.236017D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.278376D+01 0.707561D+01 0.236017D+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 0.366890D+03 0.543675D+02 0.604920D+02 aniso 0.228788D+03 0.339029D+02 0.377220D+02 xx 0.391519D+03 0.580172D+02 0.645528D+02 yx -0.107702D+02 -0.159598D+01 -0.177577D+01 yy 0.249418D+03 0.369599D+02 0.411234D+02 zx -0.714588D+02 -0.105891D+02 -0.117820D+02 zy 0.266919D+02 0.395533D+01 0.440089D+01 zz 0.459734D+03 0.681255D+02 0.757999D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\23-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,0.735635132,-1.7 214492769,2.5562659359\F,-3.5727343161,-1.0944559254,1.7697427536\F,-7 .0664740424,-1.19728264,-1.3598751596\O,-0.9222181918,0.2784711141,-1. 3255992609\N,-2.1201776298,2.0792387867,0.691421516\N,1.556206357,-1.0 207509925,0.2247504647\N,-1.8125064149,2.8021375986,-0.4192258701\N,-3 .4366320573,3.8331993676,0.758806018\N,8.6937003086,0.9494471294,-1.60 51837408\C,-1.58359085,-0.2085942581,-0.1721102658\C,-0.8898180531,-1. 5639634893,0.2237843265\C,-1.428777721,0.8269289703,0.9759818025\C,-3. 0738197972,-0.4717143547,-0.477708001\C,-0.8015291525,-2.5249903589,-0 .9750562634\C,0.4769478997,-1.3820331158,0.8435210789\C,-3.9898917715, -0.9011310133,0.482876749\C,-3.5800803481,-0.3007530909,-1.7707601226\ C,2.6591670405,-0.9750263589,1.056578593\C,-5.3270680914,-1.1514845888 ,0.2234728174\C,-4.9156267743,-0.5386209824,-2.0858288566\C,-3.0916295 106,2.7140237153,1.3760219846\C,2.4006448977,-1.3215387261,2.359375809 7\C,-5.7643791645,-0.9603342467,-1.0769225335\C,3.9626324305,-0.570974 0738,0.4989157849\C,-2.6310723404,3.8398020384,-0.3335305554\C,5.14248 34624,-0.6369522362,1.2583678842\C,4.0420275269,-0.1051130994,-0.82314 64709\C,6.3595507894,-0.2469357198,0.7224922963\C,5.2557416304,0.28684 94576,-1.3691861857\C,6.4261104435,0.2200651838,-0.5996863659\C,7.6792 823744,0.6230136543,-1.1562357445\H,-1.5241250843,-2.020614421,0.98620 51901\H,-0.368087152,1.0455594675,1.1032281242\H,-1.8270538099,0.44315 38536,1.912776428\H,-0.1568323092,-2.1114157821,-1.7490620067\H,-1.790 8255716,-2.7067576763,-1.3988532205\H,-0.3875443158,-3.4820911076,-0.6 507782911\H,-1.0728579159,1.2393114718,-1.3837848409\H,-2.8975518132,0 .019530508,-2.5460215649\H,-5.9961522676,-1.4811103653,1.0068988755\H, -5.2917942712,-0.4022354918,-3.0913980805\H,-3.5039158975,2.3360733924 ,2.2988304092\H,3.0760291809,-1.3618365327,3.1987415607\H,-2.640537642 2,4.6201796175,-1.0788493881\H,5.1174017802,-1.003234858,2.2772015272\ H,3.1383429622,-0.0541444824,-1.4154928764\H,7.261719935,-0.3045245013 ,1.318614599\H,5.3032811263,0.6458944394,-2.3897988634\\Version=ES64L- G16RevA.03\HF=-1795.8132633\RMSD=1.912e-09\RMSF=5.833e-06\ZeroPoint=0. 3558957\Thermal=0.3825229\Dipole=-1.8300277,-1.2158796,1.7093728\Dipol eDeriv=-0.3361412,-0.1532275,0.2457417,-0.0717931,0.076339,0.1445493,- 0.1425048,0.0743581,-0.2787093,-0.4562445,-0.0146464,-0.2720486,0.0363 307,-0.2095581,0.1570316,-0.3428499,0.1351621,-1.143878,-1.6201995,-0. 2903608,-0.3197064,-0.2708546,-0.2087841,-0.0423361,-0.2979727,-0.0428 226,-0.2890822,-0.7778179,-0.1145691,0.0487765,0.0013474,-0.8159854,0. 1171839,0.0515315,0.1031089,-0.6925046,-0.2461938,0.2131464,-0.0649233 ,0.3564935,-0.6850811,-0.0202111,-0.1454537,0.1066372,-0.0782469,-0.80 15611,-0.1716832,0.2573724,-0.1589507,-0.2948087,0.1519716,0.1521009,0 .1381656,-0.6660281,-0.462505,0.2273441,0.1821637,0.0847434,-0.3356087 ,-0.069359,0.2886886,-0.3673288,-0.3592502,-0.4510609,0.180132,0.08235 08,0.1950406,-0.7390876,0.046353,0.0091266,0.185102,-0.4761977,-0.8227 349,-0.1328522,0.195381,-0.1523453,-0.3970706,0.0573332,0.2133488,0.05 45123,-0.4262557,0.7630455,0.172438,-0.0684714,0.0100308,0.5507579,-0. 1163397,-0.1281641,-0.0736585,0.4719641,0.1330573,-0.016035,0.0306663, -0.071414,0.0754083,0.0302973,-0.0860699,-0.0756027,-0.0194415,0.22170 96,-0.2231332,0.0178631,-0.2180758,0.5570029,-0.0267446,0.1075883,-0.0 360576,0.0876679,-0.1300482,-0.0426451,0.1238828,0.0868678,-0.1731315, 0.096867,-0.0545176,0.0213955,-0.3265128,-0.1012938,0.0146158,-0.06752 85,0.1111844,0.0372066,-0.0230879,0.0022081,0.0319802,0.0498084,0.3722 295,0.0233079,0.0915692,0.089767,-0.0183505,-0.1854922,0.4266095,-0.23 0308,0.9035348,0.6012919,0.0817097,0.2290937,0.0479433,0.1615017,-0.19 61967,0.289193,-0.1871099,1.1678501,0.0661146,0.0338332,0.0478564,0.02 07383,-0.1145845,-0.0357688,0.1421653,-0.0055572,0.1144467,0.3313839,0 .0821364,-0.0909129,0.04127,0.0623539,-0.0176071,0.1456505,0.0722351,- 0.0105714,-0.3377151,-0.0216033,-0.1468259,-0.015147,-0.138667,-0.0134 321,-0.1762471,-0.0201639,-0.2187774,-0.3569321,-0.0521425,-0.0203062, -0.1005736,-0.1489652,-0.0407156,0.1695518,0.0131964,-0.0126848,0.3351 663,-0.4177487,-0.0804576,-0.3322646,0.6275004,0.0106913,-0.0527073,0. 032239,0.1595798,0.0852777,0.1740185,-0.2928554,0.129322,-0.1864595,-0 .1082569,-0.1659138,-0.0745337,-0.044824,1.7466105,0.3278124,0.3226718 ,0.3191768,0.1751203,-0.0110574,0.2630591,-0.019212,0.473314,0.6786685 ,0.1466342,-0.2109966,0.1792371,0.0804481,-0.0886219,-0.3117922,-0.098 546,0.2092806,0.2263842,-0.068924,-0.2019081,-0.0732922,0.2511301,-0.1 228162,-0.2079596,-0.1376427,0.4055282,-0.5080231,-0.0615704,0.0481667 ,-0.0554703,-0.1188664,-0.0558646,-0.0065482,-0.0717945,0.0456493,-0.2 067844,-0.0797302,0.2168464,-0.1164646,-0.1658825,0.0828097,0.3337977, 0.0871904,-0.2576048,0.1849208,0.0228367,0.0583534,0.0927189,-0.069976 1,-0.0382551,-0.1583312,-0.0705612,0.0422904,0.2303297,0.112835,-0.189 7739,0.0501634,-0.0554072,-0.0966512,0.0392048,-0.0506666,0.0849587,-0 .4036652,-0.1369012,0.2296906,-0.1431041,0.0040173,0.0296026,0.2089117 ,0.022883,0.0536908,0.8777785,0.2267283,-0.3448307,0.2533583,0.2045909 ,-0.0838653,-0.3736424,-0.0803466,0.2119002,0.0348636,-0.0148407,0.027 8142,-0.0415116,0.025694,-0.0039674,0.0463814,0.0343945,-0.0471631,-0. 0878482,0.0317465,-0.0409429,-0.1115328,-0.0223028,-0.034527,-0.037532 5,-0.0014002,0.0574745,0.1092305,0.0304636,0.0686536,0.042936,0.030066 3,0.0217768,0.023662,0.0368908,0.0065471,0.0434247,-0.0196101,0.073219 7,-0.0561111,0.0576865,0.048257,0.0572558,-0.0084045,0.0025676,-0.1092 77,-0.0561715,-0.0820043,-0.0942717,0.0805738,-0.037162,-0.1406101,-0. 0437055,-0.0081447,0.0413856,0.0988803,-0.0128691,0.1089034,-0.1178561 ,0.021099,-0.0060168,0.0497809,0.0413489,0.3635949,-0.0299664,-0.02903 18,-0.0866662,0.6218772,0.0663876,-0.0434193,0.1049988,0.3101402,0.125 9371,-0.009689,0.0573519,-0.0122008,0.125562,0.034426,0.0494585,0.0342 499,0.0682934,0.0707157,-0.0338662,0.0204337,-0.0319319,0.1769587,0.03 04806,0.0272318,0.0342038,0.0651978,0.060232,-0.018582,-0.0438282,-0.0 138701,0.1649718,0.0294036,-0.0625457,0.0224989,0.0023267,0.1371256,0. 0116618,0.0255558,0.01194,0.0950424,0.0652101,0.0223873,0.0690426,0.08 52969,0.0139132,-0.0186393,-0.0693119,-0.0300685,0.1879892,0.0033829,- 0.0454754,0.0084698,0.1084591,0.119642,0.0198932,0.0257128,0.0148696,0 .0661861,0.0556882,0.0278497,0.0575327,0.0573557,0.1071544,-0.0176116, 0.0287601,-0.0153015,0.1104542,0.0706783,0.0164159,0.0697132,-0.051241 2,0.07515,0.0063488,-0.0568023,0.0172128,0.1408514,0.0105143,-0.084343 7,0.0114669,0.0842903,-0.0230295,-0.0072693,-0.0587758,-0.0070227,0.14 36445,0.0238665,-0.0630234,0.0219471,0.0603031,0.0827376,-0.0145037,0. 0091638,-0.0213568,0.125498,0.0624745,0.0202631,0.0620669,-0.0239472\P olar=494.3483586,35.6814354,265.7510147,-30.508388,-40.7473951,340.571 6843\Quadrupole=-37.2247438,10.1933128,27.0314309,-4.1618958,18.239611 7,-4.4799296\PG=C01 [X(C22H17F2N5O1S1)]\NImag=0\\0.27975960,0.05718649 ,0.06498242,-0.03222959,-0.05171458,0.23405560,0.00002606,-0.00007526, 0.00007060,0.10187050,-0.00001375,-0.00001707,-0.00000303,-0.00073685, 0.03532274,0.00013880,-0.00017730,0.00018521,0.08536337,-0.04611500,0. 31624668,-0.00008554,0.00001256,-0.00018008,-0.00252434,0.00023292,-0. 00363903,0.35318987,-0.00001401,0.00000058,-0.00003478,0.00013646,0.00 006640,-0.00043239,0.06134649,0.03665615,-0.00001771,-0.00000086,-0.00 002751,-0.00316254,-0.00031458,-0.00196105,0.06570880,0.00248246,0.079 32055,-0.00003235,0.00005225,-0.00026819,0.00109787,-0.00023851,0.0016 4815,-0.00177763,-0.00032959,-0.00028567,0.15596196,0.00012339,-0.0001 2641,0.00018076,0.00020250,0.00047977,0.00072973,-0.00088014,-0.000255 82,-0.00025557,-0.04868412,0.58921582,-0.00002614,-0.00026276,-0.00006 302,0.00046261,0.00011643,0.00093972,0.00012951,-0.00008124,0.00034486 ,-0.10732706,-0.07289690,0.25722963,0.00006349,0.00015949,0.00017832,- 0.00032147,-0.00006285,0.00015050,-0.00014191,-0.00003890,-0.00002534, 0.00073982,-0.00152442,-0.00157286,0.45661845,0.00002142,-0.00008326,0 .00013016,-0.00003686,0.00027597,0.00037784,-0.00048980,-0.00007003,-0 .00009320,-0.00139496,0.00014109,0.00344618,-0.26691013,0.63139483,-0. 00008896,-0.00002195,0.00014849,0.00032671,0.00019848,0.00010011,-0.00 003821,-0.00001874,-0.00001637,-0.00098726,0.00474606,0.00093605,-0.15 864258,-0.11184618,0.47139554,-0.02322291,-0.02412344,0.06794068,-0.00 049986,0.00027652,-0.00039292,-0.00036408,-0.00005478,-0.00008955,-0.0 0170902,0.00189050,-0.00121654,0.00045909,0.00044163,0.00010683,0.6134 7737,-0.00889039,0.01212841,0.03309887,-0.00013426,0.00015309,-0.00014 869,0.00002432,0.00001291,-0.00000529,0.00226750,0.00016081,0.00036570 ,0.00042815,-0.00003409,0.00015160,0.12051442,0.13740954,-0.00117045,0 .01871539,-0.06273983,-0.00007277,0.00000811,0.00027276,-0.00010483,-0 .00001786,-0.00000051,-0.00212021,0.00032103,0.00034207,0.00001927,0.0 0004895,0.00005287,-0.05286118,-0.08485420,0.42113244,-0.00002940,-0.0 0003462,-0.00002072,0.00028911,0.00017008,0.00000626,0.00024898,0.0000 3878,0.00003765,0.00175720,0.00577711,0.00076337,-0.10104453,0.0130133 2,0.02832148,-0.00000243,0.00012125,-0.00006343,0.35234947,0.00003162, 0.00007637,0.00006971,-0.00025704,-0.00017224,-0.00016521,-0.00018460, -0.00002204,-0.00002206,0.00402019,-0.01672322,-0.00267083,-0.01839129 ,-0.12447580,0.07796183,0.00023706,0.00001171,0.00009546,-0.19757046,0 .44069504,-0.00000221,-0.00002337,0.00005541,-0.00003759,0.00000632,0. 00069879,-0.00060803,-0.00010525,-0.00008398,0.00145624,-0.00317259,0. 00164104,0.05832929,0.03737139,-0.18534899,0.00011135,-0.00016179,0.00 008648,-0.14850139,-0.05556455,0.36402969,-0.00001124,-0.00001799,-0.0 0005477,0.00013462,0.00005030,-0.00022033,0.00036688,0.00004537,0.0000 5728,-0.00017854,0.00319808,-0.00006416,-0.02211880,0.03505614,0.02266 379,-0.00006171,0.00006022,-0.00008075,-0.03506893,0.06486473,0.028481 97,0.31517896,0.00000623,-0.00001504,-0.00002571,-0.00031532,-0.000191 65,-0.00016158,-0.00055849,-0.00009435,-0.00012682,-0.00053284,0.00012 353,-0.00112261,0.07919980,-0.07088833,-0.02055924,0.00004861,-0.00024 505,0.00000774,0.01525761,0.00321199,0.00791133,-0.16236507,0.45559354 ,-0.00001669,0.00002144,0.00006079,0.00018317,0.00005564,0.00037124,0. 00016081,0.00001873,0.00006581,-0.00000226,-0.00327729,0.00145975,-0.0 2051593,0.04162818,0.00854971,-0.00006052,0.00001533,0.00009529,0.0753 6947,-0.05943821,-0.01256554,-0.12853979,-0.12253978,0.39488692,-0.000 83238,-0.00015181,-0.00026696,-0.00006505,0.00001305,-0.00003831,-0.00 013791,-0.00002370,-0.00003089,-0.00011126,0.00010878,-0.00009137,-0.0 0005941,0.00009228,-0.00003524,0.00006909,-0.00012088,0.00023998,-0.00 005801,0.00002860,0.00006264,-0.00004711,0.00009876,-0.00002920,0.9396 0005,-0.00027107,-0.00002892,-0.00008010,-0.00002091,0.00000720,-0.000 01443,-0.00004025,-0.00000597,-0.00000927,-0.00002819,0.00005539,-0.00 003561,-0.00001999,0.00003582,-0.00000944,0.00001388,-0.00004643,0.000 07915,-0.00001362,0.00001411,0.00002298,-0.00001290,0.00004037,-0.0000 1577,0.29606512,0.11566919,0.00038014,0.00007618,0.00009860,0.00003193 ,-0.00000742,0.00002850,0.00005798,0.00000968,0.00001470,0.00004277,-0 .00005600,0.00005937,0.00002686,-0.00003940,0.00001526,0.00001819,0.00 006991,-0.00011127,0.00002268,-0.00001133,-0.00002250,0.00001856,-0.00 004486,0.00002000,-0.40780601,-0.13054437,0.19912855,-0.00082627,0.000 17974,0.00017361,-0.00102363,0.00240048,-0.00607638,0.00306054,0.00065 474,0.00087914,-0.09563300,-0.02137857,0.05663484,-0.00030635,0.014738 72,0.01479478,0.00303858,0.00002014,0.00052240,-0.00048369,0.00204591, 0.00112451,-0.00244980,0.00090605,-0.00015186,0.00006450,0.00001738,-0 .00002226,0.43163796,-0.00067895,-0.00036537,-0.00211508,0.00073541,-0 .00369933,-0.00272740,0.00124579,-0.00029458,0.00015474,0.00030526,-0. 10324308,0.01075090,0.00885157,-0.03541993,-0.02230240,-0.00347144,-0. 00150194,0.00139452,-0.00172617,0.00419528,-0.00128788,0.00006609,-0.0 0086943,0.00252647,-0.00013310,-0.00005885,0.00006682,0.01288207,0.448 06762,-0.00125045,0.00047244,0.00021500,-0.00169540,-0.00149111,-0.000 00907,-0.00034742,-0.00019786,0.00004964,0.05229805,0.04384815,-0.1582 0713,0.00275875,0.00177000,0.01322701,0.00201265,0.00118096,-0.0009672 2,0.00238268,-0.00637477,0.00047245,0.00022627,0.00348616,-0.00437593, 0.00003010,0.00001825,-0.00002608,-0.00102757,-0.00715820,0.46071384,- 0.00128145,0.00040014,-0.00182351,0.00016578,0.00040446,0.00165252,-0. 00069824,-0.00001945,-0.00006617,0.00764279,-0.01726051,0.00691949,0.0 0010631,-0.00092303,-0.00087355,-0.03331225,-0.00444995,-0.00501463,-0 .00005694,-0.00020967,-0.00024454,0.00029738,-0.00024755,0.00018347,0. 00012142,0.00004263,-0.00005583,-0.08110362,0.01926683,-0.00617519,0.5 0570205,0.00431176,-0.00005534,0.00253616,0.00267145,-0.00062922,0.001 31664,-0.00078831,-0.00016308,-0.00011390,-0.00057831,-0.02144248,0.01 504628,-0.00025155,-0.00115719,-0.00257336,-0.00975870,-0.00655329,-0. 00624419,-0.00009941,-0.00012293,-0.00014680,0.00023059,-0.00009308,0. 00014312,0.00001555,-0.00000356,-0.00000860,0.01635106,-0.10304951,0.0 0748968,0.05605759,0.41937205,-0.01949942,-0.00221132,-0.01212539,-0.0 0113232,0.00095874,-0.00043171,-0.00019156,0.00000445,-0.00004537,-0.0 0464583,0.03633912,-0.01661627,0.00008403,-0.00573135,-0.00470690,0.01 447712,-0.00088387,0.01391956,-0.00022253,0.00148077,-0.00055568,0.000 58406,-0.00118835,0.00128291,0.00000695,0.00000089,-0.00000341,-0.0027 4735,-0.00101631,-0.07097536,-0.06455795,-0.03700422,0.52374041,-0.000 32769,0.00018400,-0.00008200,-0.00110288,-0.00273995,0.00131063,-0.000 98965,-0.00029748,-0.00019220,-0.00115921,0.00790957,0.02208250,-0.114 99696,0.06548273,0.00716440,-0.00020632,-0.00081558,-0.00017406,0.0070 3132,-0.01159635,-0.00591849,0.00257441,0.00462966,0.00469543,0.000077 70,0.00002613,-0.00003915,-0.07834006,-0.01435441,-0.01443746,0.000981 39,0.01050717,0.01045518,0.59568758,0.00017621,-0.00073809,-0.00009774 ,-0.00121844,-0.00068749,0.00016285,0.00054572,0.00004340,0.00009579,- 0.00034315,0.00732475,0.01292315,0.05723620,-0.16067582,0.02876312,-0. 00058357,-0.00041112,0.00006499,0.00280431,-0.02010286,0.00760851,0.00 128574,0.00813172,-0.00154878,-0.00008844,-0.00003642,0.00003989,-0.01 033375,-0.10062152,-0.03849137,0.00203875,-0.02295921,-0.01599514,0.04 166685,0.44805309,-0.00011847,0.00083401,-0.00016067,-0.00238362,-0.00 182246,-0.00161444,0.00027754,0.00004308,0.00000662,0.00786271,-0.0135 4215,-0.04827938,0.01191647,0.02537771,-0.09843630,0.00042424,-0.00040 923,-0.00010358,-0.02176847,0.02812708,-0.00575097,0.00700475,-0.00494 083,0.00447278,0.00001629,0.00000286,-0.00000698,-0.01157063,-0.022264 52,-0.10824701,0.00268772,0.00034650,0.00928818,-0.05192328,-0.0690256 6,0.55388492,-0.00009797,-0.00007197,-0.00033222,0.01459150,0.00569644 ,-0.01559552,-0.00284850,0.00005035,-0.00187634,-0.02767557,-0.0120848 3,0.01401065,-0.00078944,0.00129273,0.00033188,-0.00020692,0.00004449, 0.00010656,-0.00009841,-0.00081859,0.00033430,-0.00023272,0.00051293,- 0.00062045,0.00000612,0.00000305,-0.00000569,-0.13347437,-0.01384173,- 0.01588012,-0.02228568,0.00808526,-0.00975423,-0.00617345,-0.00679764, -0.00990574,0.57751978,0.00025330,-0.00010493,0.00045038,-0.00169604,0 .00319943,0.00867341,-0.00016992,-0.00089016,-0.00162610,-0.01802422,- 0.00215693,0.00607720,-0.00208786,-0.00024678,-0.00002482,0.00024336,0 .00020966,-0.00017106,0.00004842,-0.00020608,-0.00048697,0.00013775,-0 .00010372,-0.00010157,0.00006686,0.00002613,-0.00003139,-0.00719610,-0 .07186801,-0.00014477,0.02302165,0.00470751,0.00700393,-0.02074122,-0. 00434407,-0.00824573,0.09097985,0.21228002,0.00009471,-0.00008033,0.00 007274,0.01799582,0.01647441,-0.04798518,-0.00213225,-0.00161461,0.003 65646,0.03530089,0.01275281,-0.00551410,-0.00010520,0.00072207,0.00027 895,-0.00015347,-0.00009714,0.00001127,-0.00002727,0.00040758,0.000191 56,-0.00021794,-0.00027142,0.00023276,-0.00002271,-0.00000781,0.000014 82,-0.02515246,-0.00305803,-0.09055783,-0.00960549,0.00127716,-0.00256 225,-0.02532750,-0.00586464,-0.00616928,0.01291229,-0.10272807,0.63918 765,-0.00174143,-0.00068691,-0.00177983,-0.00076336,0.00020761,-0.0003 5589,-0.00007257,-0.00001889,-0.00002783,0.00001330,0.00047255,0.00015 684,0.00011464,0.00112406,0.00057333,0.00034665,-0.00080222,-0.0005380 7,-0.00006623,0.00000489,0.00027766,-0.00020443,0.00031432,-0.00023713 ,-0.00011452,-0.00003903,0.00005513,-0.00032525,0.00933184,0.01091811, -0.07659612,0.00154098,0.00621848,-0.00118746,0.00119838,-0.00156949,- 0.00007898,0.00127132,0.00084748,0.57916019,0.00063295,-0.00011539,0.0 0101612,-0.00072335,0.00037376,-0.00044773,0.00012823,0.00002765,0.000 02790,0.00023421,0.00040978,-0.00195356,0.00027198,-0.00153496,-0.0014 0923,0.00191521,0.00093765,-0.00047532,-0.00002006,0.00038722,-0.00024 190,0.00022555,-0.00038323,0.00034927,0.00006389,0.00002034,-0.0000277 9,0.00621445,-0.02728697,-0.02131491,0.00417509,-0.10627713,-0.0434188 8,0.00232046,-0.00198177,0.00316871,-0.00046368,-0.00046322,-0.0007762 1,0.00625635,0.52200861,-0.00012915,-0.00114389,0.00092591,0.00034821, -0.00009406,-0.00001561,-0.00010644,-0.00002738,-0.00002655,0.00080588 ,0.00024049,-0.00028058,-0.00026580,0.00147345,0.00103087,0.00284970,0 .00005015,-0.00117511,-0.00005913,-0.00021664,0.00025773,-0.00024228,0 .00039224,-0.00030923,0.00000034,-0.00000210,-0.00000131,0.00224048,0. 00013287,0.00968492,0.00943293,-0.04408976,-0.13431860,-0.00133615,0.0 0180409,-0.00152949,0.00073563,0.00015759,0.00045645,0.00524258,-0.065 24421,0.50065600,-0.03979732,0.00345651,-0.01548393,0.00050615,-0.0001 9756,-0.00000968,0.00040289,0.00008047,0.00009836,-0.00167648,-0.00351 111,0.00266795,-0.00025546,-0.00123415,-0.00077995,-0.33621855,-0.0885 8423,0.13419406,0.00005019,-0.00020577,-0.00029145,0.00023372,-0.00019 671,0.00014753,-0.00028383,-0.00009147,0.00009159,-0.01977623,0.012399 49,-0.01072151,-0.16344786,-0.01982341,-0.04010127,-0.00016707,0.00214 857,0.00047584,0.00024886,0.00069862,-0.00085227,-0.00085281,-0.008032 95,-0.01215558,0.71663554,0.00648341,-0.04000725,0.01027194,-0.0003552 1,0.00002082,-0.00054997,0.00046176,0.00006363,0.00008443,-0.00194375, 0.00043985,-0.00033227,0.00013472,0.00023578,0.00008678,-0.08580381,-0 .08860400,0.05066703,-0.00005712,0.00004859,0.00011798,-0.00006524,0.0 0005807,-0.00000241,-0.00016709,-0.00004046,0.00007390,0.02463100,0.00 731559,0.00738696,-0.01385319,-0.06445249,0.00310752,0.00283147,-0.001 88240,0.00066980,0.00146582,-0.00446526,0.00111182,-0.01899618,-0.0054 8608,-0.01049261,0.12416674,0.18982345,-0.02972956,0.00705527,-0.09413 362,0.00081009,-0.00034035,-0.00052066,0.00078188,0.00013870,0.0001253 0,0.00092978,-0.00238116,0.00135535,0.00044496,-0.00095726,-0.00073680 ,0.12810292,0.04989842,-0.16703051,0.00015524,-0.00023335,-0.00052712, 0.00034979,-0.00044791,0.00001372,0.00062570,0.00021553,-0.00028656,-0 .01158373,0.00499232,-0.00644108,-0.04588692,-0.00056682,-0.09941478,0 .00044264,-0.00040211,0.00147314,-0.00013318,-0.00033808,0.00060704,-0 .02463023,-0.00947268,-0.01651791,-0.02065289,-0.05413367,0.39000064,- 0.00003432,0.00004917,-0.00003145,-0.08942039,0.00128139,-0.05738009,0 .00333385,-0.00253944,0.00711468,-0.00578751,-0.00272829,0.00096371,0. 00037770,0.00036508,-0.00007579,0.00040172,0.00019934,0.00006186,-0.00 011703,-0.00009178,0.00046307,-0.00016327,0.00037845,-0.00028566,0.000 07238,0.00002256,-0.00003385,-0.01715628,-0.00820873,0.01866662,-0.000 78333,-0.00203479,0.00145717,-0.00052880,-0.00037276,0.00198130,-0.215 21572,-0.04456322,0.04745059,0.00034473,-0.00009396,-0.00007149,-0.000 33917,0.00024110,-0.00054804,0.67019772,0.00004708,0.00000868,0.000101 01,0.00039813,-0.04598606,0.03165446,-0.00124950,0.00616913,0.00442122 ,-0.00073476,0.00098521,0.00009599,-0.00059655,-0.00018471,-0.00020202 ,-0.00009574,-0.00008183,0.00003724,0.00000184,0.00009173,0.00025551,- 0.00007033,0.00015054,-0.00003525,-0.00000025,-0.00000107,0.00000065,- 0.00689804,0.00039478,0.00252865,0.00077840,-0.00010663,-0.00035233,0. 00033045,-0.00060767,0.00011709,-0.06006788,-0.08753328,0.03723478,-0. 00007292,-0.00050477,-0.00009911,0.00001508,-0.00016797,-0.00005878,0. 11896104,0.19622929,-0.00022787,0.00021273,-0.00037077,-0.05452459,0.0 3269986,-0.23820023,0.00133176,0.00307937,-0.00484578,-0.00757569,-0.0 0304848,0.00181225,-0.00062375,-0.00110453,-0.00028439,0.00054308,0.00 024314,-0.00026093,0.00006123,0.00031240,-0.00114727,0.00041330,0.0000 7008,-0.00040910,0.00002792,0.00001292,-0.00002541,0.01049782,0.000683 43,0.01108463,-0.00233967,-0.00248058,0.00106134,-0.00158826,-0.000194 45,0.00272086,0.11125121,0.05214972,-0.18228635,0.00072063,0.00101220, -0.00025957,-0.00003126,0.00104452,0.00031405,0.00797720,-0.09412229,0 .57442486,-0.00000905,0.00002743,-0.00001523,-0.00525664,-0.00475937,0 .00856130,0.00282509,-0.00051481,-0.00183362,-0.00168184,0.00060737,-0 .00466689,0.00059687,-0.00002525,0.00032659,0.00016256,0.00007593,-0.0 0002655,0.00007010,-0.00004704,-0.00005193,0.00004649,-0.00012705,0.00 010759,-0.00001655,-0.00000603,0.00000958,-0.01328107,0.00184512,-0.02 812332,-0.00151039,-0.00151694,-0.00005210,-0.00359003,0.00113049,0.00 043462,-0.14621231,-0.01191306,-0.03415133,0.00019428,0.00051640,-0.00 020985,-0.00016521,0.00053640,0.00015379,0.06379732,0.01600034,-0.0068 4904,0.67767358,-0.00006241,-0.00001738,0.00001920,-0.00268340,0.00531 092,0.00329512,-0.00249246,0.00582990,0.00253165,-0.00043752,0.0005253 0,-0.00017302,-0.00035698,-0.00014789,-0.00022897,0.00008247,0.0000679 2,0.00004902,-0.00002846,0.00009329,-0.00018044,-0.00001576,-0.0001121 2,0.00007821,-0.00000427,0.00000021,0.00000215,-0.00097280,0.00400711, -0.00539307,0.00007590,-0.00110835,-0.00020734,-0.00146572,-0.00082656 ,-0.00047699,0.00082235,-0.07015914,0.04096288,0.00013078,-0.00022599, 0.00004836,0.00012587,0.00015399,-0.00014054,0.00351864,0.00110127,0.0 1093361,0.12476734,0.19336398,-0.00000289,0.00002595,0.00012781,-0.000 29846,0.00130095,0.00010024,0.00715449,0.00466490,-0.00632270,-0.00056 353,0.00192334,-0.00592931,0.00025814,0.00045703,0.00034341,0.00028684 ,0.00009436,-0.00000328,-0.00012144,-0.00035106,0.00018063,-0.00002192 ,0.00030198,-0.00023585,0.00003270,0.00001174,-0.00001748,-0.01523384, -0.00288099,0.00144109,0.00160378,-0.00105489,0.00069198,0.00105757,0. 00022059,0.00048242,-0.09060516,0.02820646,-0.28103231,0.00016102,-0.0 0019232,0.00005335,-0.00009577,-0.00038536,-0.00046875,0.04789926,0.02 391123,-0.05378373,-0.01227562,-0.11646394,0.65660454,-0.03171337,-0.0 0732812,-0.00421385,-0.00004485,0.00005634,-0.00007299,0.00003203,0.00 000508,0.00000082,0.00119538,0.00014561,-0.00020935,0.00008417,-0.0000 4775,-0.00002233,-0.16943179,-0.00497704,-0.07284653,0.00003278,-0.000 07268,-0.00007410,0.00003209,-0.00008277,-0.00002105,-0.00076119,-0.00 028056,0.00031312,-0.00138261,-0.00034741,0.00023929,0.00186126,-0.001 64613,0.00424491,-0.00036453,-0.00012698,-0.00028689,0.00010332,0.0003 7083,-0.00013788,0.00014506,0.00012857,0.00010571,-0.09832370,-0.02653 281,0.01894276,0.00005875,-0.00006645,0.00014374,-0.00003916,-0.000019 55,0.00000576,0.61361146,-0.02019257,0.00128210,0.00733106,0.00000097, 0.00000151,-0.00007083,-0.00000543,-0.00000051,0.00000047,0.00058477,- 0.00016755,-0.00008688,-0.00006406,-0.00002990,-0.00004997,-0.00427841 ,-0.07183308,0.00419773,-0.00001553,-0.00002826,-0.00001445,0.00002565 ,0.00002181,0.00001360,-0.00039602,0.00004231,0.00020761,-0.00121775,- 0.00044037,0.00024961,-0.00298343,0.00585079,0.00104742,0.00001071,0.0 0013617,-0.00003455,-0.00010156,0.00024104,-0.00012665,0.00040607,0.00 027061,0.00042540,-0.01447932,0.00240189,0.00217207,-0.00004472,0.0000 3426,0.00006253,0.00001665,0.00000744,0.00003508,0.10567890,0.20848081 ,0.05267985,0.01932861,-0.02908691,0.00007603,-0.00002006,0.00029683,- 0.00013202,-0.00002515,-0.00002081,0.00030664,0.00053621,-0.00029880,- 0.00016558,0.00007379,0.00004738,-0.07576662,0.00287597,-0.15279639,-0 .00000010,-0.00003295,0.00006547,-0.00003490,0.00009047,-0.00005681,0. 00107243,0.00039404,-0.00044000,-0.00176594,-0.00035150,-0.00033582,0. 00542656,0.00240179,-0.00074125,0.00017337,-0.00016576,-0.00052268,0.0 0004734,0.00058803,-0.00005798,-0.00116921,0.00005973,-0.00026588,-0.0 2609694,-0.00741996,0.01594440,-0.00007610,0.00005940,-0.00037876,-0.0 0017450,-0.00004135,0.00002024,-0.04735509,-0.12173226,0.63499570,-0.0 0001010,-0.00000238,-0.00004373,-0.01529239,-0.00120568,-0.01743345,-0 .03442288,0.00194885,-0.05113262,-0.00123336,-0.00027831,-0.00013505,- 0.00002201,-0.00011204,0.00045426,-0.00002636,-0.00001614,0.00000214,0 .00007308,-0.00018307,-0.00032912,0.00021870,-0.00009000,0.00003909,-0 .00003138,-0.00000916,0.00001287,0.00342057,-0.00123460,0.00337643,0.0 0002733,0.00035648,-0.00004221,-0.00039933,0.00020585,-0.00053626,-0.0 3620327,-0.02233252,0.05165010,-0.00006205,0.00022742,-0.00011198,0.00 015835,0.00002774,0.00002174,-0.32492694,-0.04735155,-0.05936362,-0.03 727066,-0.00172496,-0.03166873,0.00001891,0.00003646,-0.00000735,0.688 74730,-0.00002968,-0.00001442,-0.00003444,0.00731515,0.00716300,0.0042 0200,-0.00631956,0.00730900,-0.00881411,-0.00062697,-0.00046088,0.0001 2430,0.00015043,-0.00003839,0.00002584,-0.00001197,0.00000732,0.000012 14,-0.00004837,-0.00014065,0.00000485,-0.00000147,0.00001434,-0.000052 65,-0.00000235,-0.00000030,0.00000199,-0.00020987,0.00390364,0.0024213 4,-0.00069800,-0.00011248,-0.00026623,0.00071397,0.00021209,0.00025602 ,-0.01240508,0.00457284,0.00322974,-0.00001109,0.00005739,-0.00006586, 0.00000422,0.00019531,0.00005335,-0.06351913,-0.07492895,-0.00173789,- 0.00168987,-0.00017625,-0.00065064,0.00000477,-0.00002818,-0.00004920, 0.13378646,0.17682665,0.00000655,-0.00001935,0.00001801,-0.05489247,-0 .00456763,-0.03015111,-0.01398367,-0.00025995,-0.00638915,0.00246209,0 .00118357,-0.00079204,-0.00001825,0.00008024,0.00011279,-0.00008590,-0 .00007764,0.00006043,-0.00004555,0.00001886,0.00006019,-0.00005029,-0. 00003904,0.00005090,-0.00001933,-0.00000691,0.00001131,0.00007765,0.00 180586,-0.00287594,-0.00048789,0.00038217,-0.00013242,-0.00020560,-0.0 0034339,-0.00043814,0.00895357,-0.00754106,0.04760920,-0.00002566,0.00 004133,0.00002598,0.00004356,0.00010485,-0.00009892,0.01174527,0.01503 952,-0.11460111,-0.03084318,-0.00058070,-0.02939259,-0.00001596,-0.000 01200,0.00001288,-0.00760771,-0.13464929,0.70869294,-0.00003052,-0.000 01208,-0.00007662,0.00249603,0.00150388,-0.00235592,-0.04989047,-0.019 65163,0.02868053,-0.00070550,-0.00051717,-0.00015148,-0.00007344,-0.00 004174,-0.00029091,-0.00021967,0.00000082,-0.00003163,0.00017444,0.000 08987,-0.00001459,0.00008164,-0.00024068,0.00013450,-0.00003246,-0.000 00972,0.00001337,0.00282204,-0.00062120,-0.00093634,-0.00042072,-0.000 12441,-0.00045692,-0.00094219,0.00008250,-0.00013216,-0.00441984,0.014 79765,-0.07474919,-0.00017271,-0.00035848,-0.00003177,0.00010883,0.000 20706,0.00032297,-0.06143365,-0.01924175,0.02154418,-0.31656215,-0.054 45179,-0.01864998,0.00000103,-0.00002805,0.00001442,0.05373160,0.00145 381,0.03959143,0.65463648,-0.00002954,0.00001790,-0.00004839,0.0014965 7,-0.00104319,-0.00030397,-0.01101536,0.00356002,0.00497636,-0.0006932 5,0.00030298,-0.00052384,-0.00002332,-0.00013358,-0.00008549,-0.000102 61,0.00000948,-0.00002321,-0.00007473,-0.00012368,-0.00009333,0.000001 72,-0.00000808,-0.00004851,-0.00001363,-0.00000254,0.00000673,-0.00121 036,0.00583311,0.00241686,-0.00134289,-0.00053250,-0.00043029,0.001422 35,0.00004659,0.00015737,0.00549659,0.01092550,-0.01785255,-0.00020093 ,-0.00027470,-0.00009027,0.00002123,0.00040346,0.00014702,-0.01912189, -0.00633985,0.00646785,-0.04130210,-0.07266573,0.01237319,-0.00001602, -0.00000914,-0.00003702,0.01077925,0.00659726,0.02096245,0.11044501,0. 17600313,0.00001812,-0.00000802,0.00003110,-0.00266336,-0.00036195,-0. 00271655,-0.00942601,-0.00381651,0.01465874,0.00192514,-0.00000184,0.0 0233466,0.00019923,-0.00002794,0.00001593,0.00002213,-0.00002243,0.000 05218,-0.00002136,0.00008351,0.00010583,-0.00004655,-0.00001143,0.0000 9274,0.00000843,0.00000190,-0.00000130,0.00135197,0.00264468,-0.004914 10,-0.00040804,-0.00012010,-0.00026875,-0.00048222,0.00024090,-0.00007 061,-0.03486235,-0.00834481,0.00779020,-0.00007416,-0.00002662,-0.0000 7556,-0.00004045,0.00014195,-0.00004424,0.02221329,0.00667345,-0.00695 306,-0.07998757,-0.00197241,-0.13509240,-0.00005255,-0.00000329,-0.000 02348,-0.00189126,0.01120894,-0.04352232,0.05417592,-0.12049216,0.7204 6507,0.00003445,0.00000428,-0.00001850,-0.00027578,-0.00001391,0.00020 777,-0.00062502,-0.00010064,-0.00012380,-0.00058159,0.00189457,-0.0008 7989,-0.19410362,0.07956583,0.10006560,0.00010064,-0.00012072,0.000006 97,-0.02994235,-0.00113171,0.06696578,-0.11025944,0.06787253,-0.022185 71,0.00008106,0.00003008,-0.00003669,0.00105974,-0.00460114,0.00288521 ,-0.00016994,-0.00038712,-0.00172244,-0.01118458,0.00939978,-0.0056492 9,0.00116828,-0.00038272,-0.00025035,0.00040735,-0.00062061,0.00045259 ,-0.00037504,0.00008754,-0.00039009,0.00039632,0.00010287,-0.00055715, -0.00002779,-0.00006345,0.00058436,-0.00002977,-0.00001054,0.00007954, -0.00001642,-0.00001779,0.00003744,-0.00035775,0.00002215,-0.00000188, 0.41181892,-0.00001635,0.00001173,0.00002718,0.00041560,0.00032555,0.0 0038895,0.00074821,0.00012334,0.00016614,0.00022910,-0.00146028,0.0008 1078,0.07897430,-0.13438205,-0.03502047,-0.00011268,0.00020011,0.00004 178,0.02661284,-0.01496105,-0.00447182,0.06546410,-0.28710555,0.113861 46,-0.00008152,-0.00003160,0.00003599,0.00220452,-0.00037338,-0.001997 77,0.00001836,-0.00025521,0.00040064,0.01283999,-0.01494382,-0.0109564 0,-0.00019630,0.00016372,0.00036831,-0.00017820,0.00013233,-0.00014212 ,0.00005549,-0.00005981,0.00017001,-0.00082313,-0.00049106,-0.00035644 ,-0.00020720,0.00027208,-0.00055072,0.00006514,-0.00001967,-0.00004023 ,0.00001732,-0.00009549,0.00004899,0.00035351,-0.00000230,-0.00000921, -0.10952890,0.54378858,0.00000650,0.00001585,0.00002441,-0.00001174,-0 .00000520,-0.00080963,0.00034257,0.00007541,0.00004200,0.00011503,-0.0 0087218,0.00079060,0.10257905,-0.03955251,-0.16043657,0.00002318,0.000 19295,-0.00002743,0.03879501,0.03443118,-0.06797895,-0.01996114,0.1106 9185,-0.15789863,-0.00003624,-0.00001457,0.00001691,-0.00093185,0.0005 8085,-0.00223353,0.00000783,0.00017272,0.00077636,-0.01157520,-0.00296 319,0.00955852,-0.00013616,0.00015983,0.00016490,-0.00014139,0.0002642 7,-0.00023204,0.00016550,-0.00007576,0.00035851,-0.00010619,-0.0002639 7,0.00122360,0.00008226,0.00015338,-0.00035170,0.00006055,-0.00001313, -0.00006555,-0.00001915,-0.00002898,-0.00006674,0.00008725,0.00004718, -0.00007997,-0.25296997,-0.23897388,0.71539847,-0.17208855,-0.03074765 ,0.00239991,0.00003303,-0.00002436,0.00059279,-0.00031494,-0.00005706, -0.00004499,-0.00012010,0.00063643,-0.00016106,-0.00018414,0.00028869, 0.00017205,-0.00216716,-0.00036524,-0.01047715,-0.00004745,0.00001008, 0.00018438,-0.00010594,0.00018316,-0.00004761,0.00034442,0.00010518,-0 .00017000,-0.00080184,-0.00146705,0.00007183,0.00334345,0.00020668,-0. 00060216,0.00027233,-0.00017184,-0.00053406,0.00000604,0.00073061,-0.0 0004073,-0.00222090,0.00043827,0.00001739,-0.03240641,-0.00042557,-0.0 3620834,0.00000356,0.00011535,-0.00076923,-0.00021251,-0.00002139,0.00 012238,-0.10317314,-0.01673133,0.03549482,-0.00004797,-0.00004535,0.00 004330,-0.00005074,-0.00007970,0.00001222,0.00015577,-0.00010408,-0.00 013604,0.49060448,-0.03531893,-0.03944001,0.00288140,0.00007947,-0.000 00727,0.00022575,-0.00002061,-0.00000170,-0.00000009,0.00004656,0.0003 2133,-0.00006606,-0.00013431,0.00005884,0.00014035,0.01184714,0.010857 88,0.01305182,0.00004137,-0.00004755,0.00004112,0.00000108,0.00001635, -0.00000638,0.00031514,0.00008409,-0.00014545,-0.00008135,-0.00031067, -0.00030792,-0.00023287,0.00164051,0.00158032,0.00025110,0.00014407,-0 .00041355,0.00000459,0.00015801,0.00004989,-0.00003901,-0.00030199,0.0 0040901,-0.00724798,0.00716191,0.00107183,-0.00006086,0.00002095,-0.00 027772,-0.00005149,0.00001120,0.00000665,-0.02206100,-0.07968081,0.068 58403,0.00000191,0.00000841,0.00002733,0.00000932,-0.00001908,0.000003 22,0.00000546,0.00001760,-0.00002318,0.05777532,0.12251619,0.02499907, 0.00786331,-0.04156484,-0.00005708,0.00001746,0.00017356,-0.00012548,- 0.00001884,-0.00001902,-0.00061561,0.00039424,-0.00003905,0.00002014,0 .00011788,0.00006876,-0.06621241,0.00106223,-0.05680178,-0.00002029,0. 00007693,0.00008364,-0.00004766,0.00005519,0.00000368,-0.00074610,-0.0 0024952,0.00033928,0.00067186,-0.00075658,-0.00054502,-0.00038717,0.00 141148,-0.00516462,-0.00001515,-0.00007267,0.00002905,-0.00004015,0.00 006461,0.00011547,-0.00077362,0.00049314,-0.00013188,-0.00567945,0.007 34952,-0.02932670,0.00004758,0.00001954,-0.00022647,0.00000193,-0.0000 0327,0.00004546,0.06044447,0.07447060,-0.33411753,-0.00002507,-0.00001 024,0.00001998,-0.00005056,-0.00003152,0.00003142,0.00004955,-0.000030 98,-0.00004289,0.12890308,-0.11263429,0.71535816,0.00007284,0.00000360 ,0.00016419,-0.00359626,-0.00304615,0.00181731,-0.27048341,-0.04277111 ,-0.04506963,0.00123094,0.00083906,-0.00066317,0.00002464,0.00043322,0 .00008542,0.00034526,0.00000194,0.00009686,-0.00018727,0.00019910,0.00 041810,-0.00023573,0.00045181,-0.00009837,0.00012787,0.00003688,-0.000 05255,-0.00306129,-0.00068234,0.00028457,0.00047200,0.00034413,0.00030 784,0.00069762,-0.00043342,-0.00009223,0.00004359,-0.00308207,0.015184 57,0.00000144,-0.00007985,0.00001118,-0.00034606,-0.00029021,-0.000681 11,-0.00595803,0.00808868,-0.03825340,-0.04619611,-0.01325554,0.008970 22,-0.00003905,0.00000335,0.00007274,-0.12788813,0.00408251,-0.0849348 9,-0.17667515,-0.05325686,0.12369158,0.00049549,-0.00060954,-0.0002480 0,0.00023386,0.00000387,0.00011255,0.61419314,0.00002091,0.00000681,0. 00003862,-0.00435438,0.00656480,0.00137148,-0.04295826,-0.05063056,-0. 00096947,0.00021852,0.00028941,-0.00003545,0.00008257,0.00012872,0.000 12850,0.00008434,-0.00000622,0.00001684,-0.00000901,0.00000534,0.00012 212,-0.00002079,0.00009957,-0.00000782,0.00002217,0.00000548,-0.000009 09,-0.00030485,-0.00097119,0.00035773,0.00023991,0.00026977,0.00020351 ,0.00006951,0.00000794,-0.00014364,-0.00331285,-0.00652415,0.01832767, 0.00001728,0.00009998,0.00004534,-0.00007771,-0.00011987,-0.00018140,0 .02176270,0.00390928,-0.01215100,-0.02551227,-0.00139194,-0.01034706,0 .00000239,0.00000378,0.00002348,-0.01137604,-0.07371938,0.03808598,-0. 03746874,-0.09009284,0.07039247,0.00013036,-0.00013567,-0.00011780,0.0 0005136,-0.00000800,0.00002342,0.10437564,0.19940903,0.00001496,-0.000 00642,-0.00001328,0.00766665,0.00276486,0.00392132,-0.04457375,-0.0008 8157,-0.08284596,0.00017208,-0.00007477,-0.00010385,-0.00005633,0.0001 1518,-0.00023717,-0.00000106,0.00003410,-0.00003856,0.00006863,0.00012 806,0.00005566,-0.00004384,0.00001777,-0.00001761,0.00002564,0.0000080 2,-0.00001444,-0.00124666,0.00012676,-0.00222349,-0.00017509,-0.000320 85,-0.00006651,-0.00012835,-0.00000056,0.00026181,0.01620481,0.0191195 8,-0.06772936,-0.00002092,-0.00026409,0.00004519,-0.00010859,0.0000426 4,0.00009360,-0.09959517,-0.02673629,0.01094525,0.06422910,0.00282242, 0.05767378,-0.00000608,-0.00002821,0.00001007,-0.01549755,0.05401967,- 0.31924640,0.05283436,0.05388193,-0.25247742,-0.00007000,0.00002993,0. 00010851,-0.00000674,-0.00000065,-0.00000408,0.01232147,-0.11652866,0. 68123979,0.00581512,-0.00071168,0.00238661,0.00014388,-0.00003752,0.00 012534,0.00022775,0.00003763,0.00005773,-0.00006316,-0.00040741,0.0004 6594,0.00015216,-0.00016949,0.00005008,-0.04435639,-0.00941989,0.00441 645,0.00005963,-0.00003290,-0.00011401,0.00005510,-0.00021713,0.000121 29,0.00252777,0.00063810,-0.00073218,0.00024372,0.00052843,-0.00030140 ,-0.00094279,-0.00054528,0.00072472,-0.00018623,0.00022027,-0.00000242 ,-0.00004828,-0.00024841,0.00011700,0.00047308,-0.00014446,-0.00003911 ,0.00339932,0.00211502,-0.00898735,-0.00015001,0.00001200,-0.00011997, 0.00006928,0.00002132,-0.00008194,-0.18760519,-0.03367212,0.03434018,0 .00005414,0.00000814,0.00005472,0.00005442,0.00002937,0.00001437,-0.00 018325,0.00018192,0.00010088,-0.00773954,-0.00692925,0.01646869,-0.000 19977,-0.00003688,-0.00005507,0.63387630,-0.00003663,0.00566275,0.0027 0730,0.00004250,-0.00002262,0.00001221,0.00006800,0.00001173,0.0000173 9,0.00004246,-0.00016910,0.00012292,0.00007228,-0.00005486,-0.00000118 ,-0.00508385,-0.00145420,-0.00237041,0.00000584,-0.00001618,-0.0000469 1,0.00001808,-0.00007131,0.00003403,0.00059610,0.00051916,-0.00036758, -0.00020978,0.00012811,-0.00002647,-0.00015163,0.00076415,0.00002008,- 0.00003852,0.00000936,0.00002026,-0.00002166,-0.00004122,0.00000424,0. 00029768,0.00000855,-0.00010770,0.00170775,0.00302774,-0.00085805,-0.0 0004464,-0.00000058,-0.00001488,0.00000903,0.00001059,-0.00001231,-0.0 3657081,-0.07437945,0.02287792,0.00000072,-0.00000207,0.00001380,0.000 01330,0.00000190,-0.00000898,-0.00005385,0.00004627,0.00004116,-0.0097 3642,0.00045152,0.00728310,-0.00005387,-0.00000456,-0.00001637,0.06759 541,0.21732337,-0.00072498,0.00213057,-0.00393637,-0.00009083,0.000025 25,-0.00001742,-0.00015394,-0.00002540,-0.00003567,0.00000772,0.000300 44,-0.00026096,-0.00009290,0.00012169,0.00000278,-0.01672918,-0.006679 07,0.01288604,-0.00002652,0.00002419,0.00008021,-0.00003962,0.00013337 ,-0.00007520,-0.00079294,-0.00043163,0.00111918,-0.00006051,-0.0004835 8,0.00026701,-0.00045890,-0.00013297,0.00100384,0.00012713,-0.00013480 ,-0.00005705,0.00002847,0.00019302,-0.00008405,-0.00018913,0.00016971, 0.00013914,-0.00610038,-0.00037663,-0.00140140,0.00009514,-0.00000737, 0.00000737,-0.00004751,-0.00001020,0.00006943,0.04565257,0.02497284,-0 .11846031,-0.00003162,-0.00000075,-0.00002104,-0.00004595,-0.00002050, -0.00000468,0.00011839,-0.00010804,-0.00006845,0.03113852,0.01054496,- 0.01267640,0.00013403,0.00002212,0.00002064,0.03865926,-0.14388886,0.6 0699377,0.00000905,0.00005163,0.00003697,0.00005554,-0.00002162,0.0000 6836,-0.00003045,0.00000540,0.00001090,0.00050791,-0.00303344,0.001510 08,-0.00670583,0.04706109,-0.01683383,0.00000484,0.00006362,0.00006442 ,-0.19177806,0.14546230,0.01106402,-0.15583970,0.00875064,0.09422172,- 0.00000479,-0.00000760,0.00000719,0.00009408,0.00230405,-0.00382141,0. 00011727,0.00011189,0.00096902,-0.00043336,-0.00162736,0.00579328,-0.0 0049771,0.00000874,0.00016426,-0.00016976,0.00024792,-0.00019889,0.000 07762,-0.00002707,0.00007108,-0.00004704,0.00002131,-0.00001530,0.0000 8108,-0.00000966,-0.00026292,-0.00000536,-0.00001074,-0.00006498,-0.00 013452,-0.00004460,-0.00000636,0.00014828,-0.00002000,0.00005857,0.019 05507,-0.04727460,0.03456659,-0.00006744,-0.00003740,-0.00000032,0.000 04976,-0.00004122,0.00009575,0.00007625,0.00002508,-0.00005188,0.38067 911,-0.00001252,-0.00002143,-0.00007955,-0.00013898,0.00000301,-0.0001 9468,0.00011106,0.00001910,0.00001967,-0.00005062,0.00422885,-0.001229 40,0.02431623,-0.09156535,0.06950300,-0.00003705,-0.00001070,-0.000063 90,0.13090281,-0.26064694,0.00355996,0.00969449,-0.10142628,0.00779264 ,-0.00000949,-0.00000197,0.00000361,-0.00051704,-0.00151598,0.00363859 ,-0.00005797,-0.00001968,-0.00088534,-0.00218115,0.00241282,0.00254624 ,0.00051401,0.00017178,-0.00020337,0.00012544,-0.00020623,0.00017501,- 0.00005423,-0.00000858,0.00006318,0.00006694,-0.00000285,0.00032652,-0 .00015314,-0.00005579,0.00009251,0.00004681,-0.00000326,0.00004493,0.0 0008882,0.00003853,0.00000737,-0.00013624,0.00005838,-0.00010993,-0.00 906981,-0.01206396,0.03429161,0.00002454,0.00001962,-0.00001151,-0.000 13638,-0.00001548,-0.00012864,-0.00004739,-0.00001254,0.00002777,-0.17 140666,0.67716359,0.00001233,-0.00003983,0.00000718,0.00011386,0.00004 160,0.00016377,-0.00001756,-0.00001048,-0.00002160,-0.00001602,-0.0028 0723,-0.00023068,0.00370953,0.03821290,-0.02964382,0.00003289,-0.00004 729,-0.00000451,0.02661962,-0.01760047,-0.09845306,0.09347836,0.009607 37,-0.21559011,0.00001650,0.00001260,-0.00001394,0.00094697,-0.0008254 0,0.00012897,-0.00007654,-0.00007460,-0.00037718,0.00592568,0.00319950 ,-0.00798693,0.00008667,0.00010072,0.00009200,0.00009872,-0.00015318,0 .00014867,-0.00004603,0.00000113,-0.00012953,-0.00011564,-0.00002672,- 0.00032306,-0.00016568,-0.00004822,0.00007599,-0.00002741,-0.00001893, 0.00004198,-0.00001163,0.00000868,0.00000784,0.00001802,0.00000480,0.0 0000166,-0.00217554,0.08533260,-0.06869547,0.00006271,0.00003704,0.000 01907,-0.00000122,0.00000874,0.00003931,-0.00005828,-0.00002766,0.0000 4307,-0.13482620,-0.27476592,0.60728366,-0.00025669,0.00042509,-0.0025 9807,-0.00007883,0.00002186,-0.00002602,-0.00015247,-0.00002570,-0.000 03447,-0.00002647,0.00023569,-0.00020181,-0.00008126,0.00011395,-0.000 01378,0.00252086,-0.00042915,0.00286262,-0.00004085,0.00002475,0.00007 787,-0.00004398,0.00011993,-0.00005435,-0.00343265,-0.00077818,0.00128 658,-0.00005293,-0.00033508,0.00011988,0.00023307,0.00003518,0.0001697 5,0.00008806,-0.00011893,-0.00003484,0.00001934,0.00015913,-0.00005004 ,-0.00026889,0.00012206,0.00004735,-0.00401041,-0.00144970,0.00183751, 0.00008519,-0.00000377,0.00001421,-0.00003814,-0.00000732,0.00004752,- 0.03769641,-0.00388859,-0.00761820,-0.00003163,-0.00000358,-0.00002309 ,-0.00003787,-0.00002279,0.00000061,0.00010217,-0.00009764,-0.00005525 ,0.00023013,0.00139490,-0.00406489,0.00013425,0.00002544,0.00002570,-0 .23909670,-0.00792221,-0.06075133,-0.00003364,0.00001612,0.00002738,0. 65037928,-0.00034788,-0.00037096,-0.00020987,-0.00001498,0.00001254,-0 .00000015,-0.00003170,-0.00000564,-0.00000663,-0.00001548,0.00006925,- 0.00000825,-0.00002912,0.00002957,-0.00000091,-0.00191660,0.00146264,0 .00140858,-0.00000592,0.00001444,0.00002490,-0.00001074,0.00002955,-0. 00001174,-0.00076738,-0.00134483,-0.00043725,0.00005832,-0.00007026,0. 00002928,0.00004706,-0.00024062,0.00010262,-0.00003186,-0.00003967,0.0 0003294,0.00000526,0.00002639,-0.00000507,-0.00007359,0.00001379,0.000 00890,-0.00082449,-0.00007347,0.00007639,0.00002350,0.00000206,0.00000 290,-0.00000220,-0.00000338,0.00000752,-0.00905685,0.00358287,-0.00498 785,-0.00000297,0.00000047,-0.00000249,-0.00000612,-0.00000059,0.00000 420,0.00001652,-0.00002124,-0.00002292,-0.00044951,0.00094621,-0.00065 504,0.00002693,0.00000285,0.00000402,0.01049596,-0.07403681,0.02886205 ,-0.00000198,0.00000690,0.00000578,0.08395296,0.21134817,0.00044614,0. 00026841,-0.00060013,0.00002394,-0.00000390,0.00000603,0.00003525,0.00 000607,0.00000796,0.00000862,-0.00007068,0.00007893,0.00001493,-0.0000 2586,0.00000394,0.00483869,0.00192915,-0.00148892,0.00001279,-0.000001 38,-0.00001506,0.00000925,-0.00002808,0.00001241,0.00103055,-0.0004944 7,0.00057959,-0.00001349,0.00008501,-0.00005196,0.00017965,0.00003903, -0.00034800,-0.00004949,0.00001965,0.00001746,-0.00000995,-0.00003526, 0.00001960,-0.00000215,-0.00003852,-0.00002428,0.00033080,0.00001359,0 .00093078,-0.00002087,-0.00000014,-0.00000506,0.00000955,0.00000549,-0 .00001565,0.00560278,-0.00307962,0.01544382,0.00000562,0.00000250,0.00 000635,0.00001135,0.00000478,0.00000117,-0.00002892,0.00002246,0.00001 339,0.00207330,0.00081727,-0.00052026,-0.00002980,-0.00000706,-0.00000 412,-0.11149131,0.01981909,-0.17809117,0.00001073,-0.00000301,-0.00000 714,0.00614632,-0.18659006,0.66607469,-0.00315553,-0.00054978,0.000864 88,-0.00007216,0.00002788,-0.00010450,-0.00006063,-0.00000880,-0.00002 069,0.00013306,0.00023105,-0.00030813,-0.00006003,0.00004639,-0.000008 88,-0.00063225,-0.00099337,0.00166693,0.00000134,-0.00000522,0.0000187 0,-0.00000471,0.00007394,-0.00006841,-0.00193880,-0.00083198,0.0021160 7,-0.00007291,-0.00026870,0.00024157,0.00027172,0.00004560,-0.00007167 ,0.00006302,-0.00006691,0.00000339,0.00004636,0.00008707,-0.00008271,- 0.00017311,0.00004104,0.00004689,0.00023789,-0.00030345,0.00202307,0.0 0007075,-0.00001548,0.00012658,-0.00002813,-0.00000613,0.00003971,-0.0 0339291,-0.01345554,0.03632882,-0.00001181,-0.00000116,-0.00003412,-0. 00001887,-0.00001002,-0.00001602,0.00007000,-0.00006706,-0.00003634,-0 .00243086,-0.00025537,-0.00270926,0.00005148,0.00000987,0.00002401,-0. 12383226,-0.00014486,-0.02825679,-0.00004534,0.00003693,0.00002690,0.0 3616462,0.01378908,-0.02516556,0.72349104,-0.00107027,-0.00034938,0.00 035385,-0.00002274,0.00001311,-0.00002708,-0.00003778,-0.00000416,-0.0 0001017,0.00004537,0.00011202,-0.00004771,-0.00002726,0.00002961,-0.00 000378,-0.00008563,-0.00031012,0.00177945,0.00000663,0.00002651,0.0000 2936,0.00000017,0.00004407,-0.00003486,-0.00082014,-0.00156177,0.00002 959,0.00002697,-0.00009713,0.00005601,0.00005249,0.00008322,-0.0000411 8,-0.00004001,-0.00002979,0.00001486,0.00000278,0.00004722,-0.00001488 ,-0.00003416,0.00002907,-0.00001006,0.00041052,-0.00024629,0.00071875, 0.00004332,-0.00001195,0.00002026,0.00000407,-0.00001115,0.00000934,-0 .00687811,-0.00046804,0.01262520,-0.00001959,0.00000871,-0.00000736,-0 .00000440,0.00000644,-0.00000223,0.00002173,-0.00003024,-0.00002954,0. 00028287,0.00186470,-0.00163430,0.00003725,-0.00000096,0.00000979,-0.0 1860420,-0.09284125,0.06665749,-0.00002299,0.00001840,0.00001944,0.025 59960,0.00827580,0.00863222,0.07974883,0.20187621,0.00176320,0.0001197 6,-0.00010015,0.00006021,-0.00001304,0.00003322,0.00010847,0.00001896, 0.00002532,0.00017215,-0.00010212,0.00008779,0.00004558,-0.00008012,0. 00002679,-0.00197608,0.00107211,-0.00285136,0.00004335,-0.00002912,-0. 00005156,0.00003924,-0.00008707,0.00002893,0.00225209,0.00012090,-0.00 058966,-0.00008914,0.00011912,0.00000490,-0.00013196,0.00004005,0.0000 5608,-0.00008137,0.00008522,-0.00001267,-0.00000105,-0.00005653,0.0000 1041,0.00011931,-0.00007862,0.00001350,-0.00036822,0.00010833,-0.00161 168,-0.00005034,-0.00000596,-0.00002533,0.00002213,-0.00000121,-0.0000 2972,0.01825481,0.01017050,-0.01631995,0.00002141,0.00001115,0.0000173 8,0.00002774,0.00001715,-0.00000499,-0.00007069,0.00007102,0.00003141, -0.00294673,-0.00122636,0.00534740,-0.00009641,-0.00002153,-0.00002241 ,0.02338988,0.07517439,-0.27593041,0.00001265,0.00000655,-0.00002228,- 0.05882865,0.00296616,-0.03021330,0.05527559,-0.15373076,0.61101861,0. 00010247,-0.00019107,0.00140700,0.00002074,-0.00000630,0.00001665,0.00 004163,0.00000670,0.00001036,-0.00003539,-0.00007572,0.00008340,0.0000 2754,-0.00003050,0.00000548,-0.00359894,-0.00081486,0.00061260,0.00001 090,-0.00000172,-0.00001982,0.00001052,-0.00003578,0.00002234,-0.00040 040,0.00075102,-0.00325568,0.00005970,0.00010595,-0.00005874,-0.000168 70,-0.00006490,0.00011313,-0.00003405,0.00003642,0.00001590,-0.0000112 6,-0.00004982,0.00002091,0.00010596,-0.00002378,-0.00001505,0.00138958 ,0.00074870,-0.00175743,-0.00002606,0.00000088,-0.00001598,0.00001315, 0.00000360,-0.00001458,0.00409236,0.00171628,-0.00731639,0.00000857,0. 00000186,0.00000965,0.00000919,0.00000515,0.00000211,-0.00003427,0.000 03044,0.00001713,0.00051769,-0.00045841,0.00128698,-0.00003590,-0.0000 0659,-0.00000993,-0.05874724,-0.00152371,-0.02676811,0.00001373,-0.000 00862,-0.00001012,-0.29577787,-0.07430736,0.10168540,-0.01899525,-0.01 093891,0.02455013,0.71823316,-0.00004311,0.00014843,0.00040932,0.00000 547,-0.00000033,-0.00000255,0.00002455,0.00000478,0.00000493,0.0000045 4,-0.00002743,-0.00000394,0.00001414,-0.00001685,-0.00000129,-0.000457 76,0.00050232,-0.00008504,0.00000587,-0.00000244,-0.00001076,0.0000058 1,-0.00001423,0.00000573,0.00306565,0.00265896,-0.00115855,0.00004232, 0.00005359,-0.00000645,0.00001591,-0.00016921,-0.00003547,0.00000760,0 .00001241,-0.00001088,0.00000479,-0.00002911,0.00000701,0.00000199,-0. 00002070,-0.00001947,0.00055868,0.00007563,-0.00033409,-0.00001233,0.0 0000096,0.00000730,0.00000416,0.00000215,-0.00000592,0.00170959,0.0057 2307,0.00111871,0.00000432,-0.00000066,0.00000086,0.00000489,0.0000042 3,-0.00000082,-0.00000481,0.00001264,0.00000861,0.00009864,-0.00047419 ,0.00064200,-0.00002214,-0.00000306,-0.00000339,-0.01605554,0.01047221 ,-0.02191771,-0.00000186,-0.00000137,-0.00000166,-0.05367261,-0.086200 77,0.04966632,-0.01201856,-0.01243632,0.01546523,0.07679570,0.20010554 ,0.00018443,0.00012116,-0.00067854,-0.00001903,0.00000390,0.00000901,- 0.00005209,-0.00000906,-0.00001060,-0.00002592,0.00005459,-0.00004111, -0.00002328,0.00003983,-0.00000492,0.00052796,0.00005773,0.00070056,-0 .00002061,0.00000923,0.00002905,-0.00001780,0.00003820,-0.00000873,-0. 00987979,-0.00227984,0.00352147,0.00000161,-0.00009333,0.00002211,0.00 000207,-0.00003961,0.00010131,0.00004162,-0.00003579,-0.00002235,0.000 00218,0.00004625,-0.00000619,-0.00007813,0.00003810,0.00002055,-0.0012 4251,-0.00061275,0.00061593,0.00002101,0.00000571,-0.00001724,-0.00001 179,-0.00000277,0.00001372,-0.00707723,0.00115377,0.00009924,-0.000010 41,-0.00000443,-0.00000400,-0.00001310,-0.00000648,0.00000274,0.000032 96,-0.00002928,-0.00001534,-0.00046484,0.00043090,-0.00172598,0.000045 93,0.00000962,0.00000635,0.01602087,-0.01429516,0.05527163,-0.00000584 ,-0.00000238,0.00000677,0.04134965,0.03929949,-0.15405040,0.02781836,0 .01604637,-0.03776326,0.05964417,-0.15614550,0.61252377,0.00178715,0.0 0038053,-0.00010361,0.00004570,-0.00001420,0.00005154,0.00005432,0.000 00851,0.00001516,0.00000441,-0.00009127,0.00011488,0.00003487,-0.00004 008,0.00002058,-0.00065234,-0.00002817,0.00005429,0.00001965,-0.000009 47,-0.00002177,0.00001485,-0.00005516,0.00003195,0.00924952,0.00231390 ,-0.00296164,-0.00001793,0.00009493,-0.00008253,-0.00007213,0.00001473 ,0.00000874,-0.00004746,0.00004265,-0.00001692,-0.00001614,-0.00003090 ,0.00002968,0.00005924,-0.00002127,-0.00000232,-0.00008449,-0.00010627 ,-0.00058123,-0.00004439,0.00000563,-0.00005643,0.00000995,0.00000546, -0.00001924,0.00464553,0.00144102,-0.00521939,0.00001039,-0.00000052,0 .00001722,0.00001456,0.00000219,0.00000021,-0.00004883,0.00004663,0.00 002271,-0.00225747,-0.00094876,0.00259613,-0.00004904,-0.00000675,-0.0 0001578,0.02447220,-0.02213820,0.07357712,0.00001603,-0.00000517,-0.00 001785,-0.06135861,-0.00852358,-0.00343026,-0.29239349,-0.05278645,0.0 4028883,0.03433925,0.02631793,-0.06376953,0.64345867,0.00060330,-0.000 44191,-0.00012008,0.00000881,0.00000460,0.00001462,0.00002366,0.000003 68,0.00000603,0.00003714,0.00001289,-0.00000447,0.00001446,-0.00001246 ,0.00001711,0.00025988,0.00015196,-0.00035015,0.00002014,-0.00000736,- 0.00001000,0.00000735,-0.00001714,0.00000262,-0.00000976,0.00112861,0. 00168345,-0.00002287,-0.00000960,0.00001169,-0.00001502,-0.00006770,0. 00000552,0.00000365,-0.00000416,-0.00001951,0.00000410,-0.00000414,0.0 0000206,-0.00000443,-0.00000714,-0.00000716,-0.00021682,0.00025000,-0. 00011353,-0.00001850,0.00000341,-0.00000300,-0.00000164,0.00000586,-0. 00000739,0.00093525,0.00576517,0.00264358,0.00001619,-0.00000015,0.000 00193,0.00000327,0.00000272,0.00000418,-0.00000344,0.00001236,0.000008 02,-0.00120285,-0.00035009,0.00069900,-0.00002518,-0.00000437,-0.00000 739,-0.00801582,-0.00232536,0.01897402,-0.00000567,0.00000527,-0.00000 180,-0.00705340,-0.00540392,-0.00170600,-0.07319334,-0.08758522,0.0391 2509,0.01251234,0.00968129,0.00376753,0.08277383,0.21205712,-0.0000857 8,-0.00027061,-0.00014872,-0.00001223,0.00000357,-0.00000336,-0.000025 24,-0.00000416,-0.00000639,-0.00006867,0.00002345,-0.00001628,-0.00000 937,0.00002161,-0.00001031,-0.00084698,-0.00064292,0.00077629,-0.00001 306,0.00001096,0.00001151,-0.00001153,0.00002479,-0.00000945,0.0037840 1,0.00281680,-0.00460006,0.00004557,-0.00000725,-0.00001786,0.00002118 ,-0.00002755,-0.00001495,0.00003024,-0.00002550,0.00000328,0.00000098, 0.00000446,0.00000316,-0.00001499,0.00001225,-0.00001599,0.00030452,0. 00013110,0.00035551,0.00000987,0.00000371,0.00000018,-0.00000653,0.000 00103,0.00000693,-0.00324316,0.00310542,-0.00410921,-0.00000250,-0.000 00191,-0.00000340,-0.00000562,-0.00000202,0.00000403,0.00002206,-0.000 01707,-0.00000959,0.00138208,0.00040558,-0.00034455,0.00002069,0.00000 351,0.00000627,0.03235692,0.01210251,-0.01399517,-0.00000561,-0.000006 42,0.00001218,-0.00684870,-0.00238362,-0.00157531,0.10004604,0.0491570 1,-0.15524561,-0.02409648,0.01037011,-0.03294879,0.00911902,-0.1843841 6,0.67555200,-0.00198136,-0.00033426,-0.00041333,-0.00008121,0.0000249 8,-0.00006984,-0.00012987,-0.00002124,-0.00003233,-0.00006388,0.000197 61,-0.00018833,-0.00007126,0.00009699,-0.00002965,0.00046820,-0.000256 63,0.00046903,-0.00003676,0.00003174,0.00006330,-0.00003633,0.00011739 ,-0.00005967,-0.01450164,-0.01091484,0.01626048,0.00003754,-0.00022584 ,0.00010352,0.00019947,0.00002061,-0.00001711,0.00008557,-0.00010935,0 .00001494,0.00002104,0.00009786,-0.00004413,-0.00016756,0.00008149,0.0 0000347,-0.00035502,-0.00025838,0.00144260,0.00008584,-0.00000860,0.00 006719,-0.00002538,-0.00000616,0.00004339,-0.00311644,-0.00117847,0.00 286727,-0.00003078,-0.00000128,-0.00002715,-0.00003306,-0.00001334,-0. 00000044,0.00009708,-0.00009553,-0.00005079,0.00165579,0.00090097,-0.0 0212462,0.00011674,0.00001824,0.00002944,-0.00786864,0.00923930,-0.027 91385,-0.00003370,0.00001245,0.00003474,0.01926947,-0.00832157,0.02949 872,-0.05866299,-0.01639866,0.01607700,-0.11422326,-0.01514761,0.01882 735,-0.23590660,0.01097006,-0.11758118,0.64610302,-0.00031127,-0.00002 149,-0.00044962,-0.00001622,-0.00000122,-0.00001172,-0.00004288,-0.000 00750,-0.00001038,-0.00002818,0.00006578,-0.00003972,-0.00002666,0.000 03382,-0.00000913,0.00074095,-0.00010953,0.00002130,-0.00000980,0.0000 0520,0.00002124,-0.00001133,0.00003806,-0.00001596,-0.01088296,0.01397 180,0.00374237,-0.00000150,-0.00007361,0.00002503,0.00007133,0.0000311 5,-0.00001879,0.00001226,-0.00001816,0.00001305,0.00000402,0.00003738, -0.00001072,-0.00005633,0.00003159,0.00001182,-0.00051652,-0.00027990, 0.00063958,0.00002026,-0.00000242,0.00001208,-0.00001035,-0.00000375,0 .00000920,-0.00127111,-0.00122760,0.00098979,-0.00000439,-0.00000077,- 0.00000820,-0.00000953,-0.00000891,0.00000175,0.00002319,-0.00003084,- 0.00001434,0.00000022,0.00014503,-0.00059449,0.00003553,0.00000819,0.0 0000984,0.00986991,-0.00803697,0.00964679,-0.00000732,0.00000480,0.000 00967,-0.02333739,-0.00105473,0.01263922,-0.00179315,0.01130064,-0.012 63050,0.00158167,-0.08842116,0.07731070,-0.00569161,-0.06981610,0.0201 5044,0.08042378,0.20244856,-0.00006351,-0.00010189,0.00108504,0.000027 84,-0.00000983,0.00000669,0.00006162,0.00001042,0.00001357,0.00000817, -0.00008899,0.00007611,0.00003350,-0.00004577,0.00000746,-0.00157901,- 0.00029009,-0.00003347,0.00001856,-0.00001128,-0.00003215,0.00001889,- 0.00004775,0.00002027,0.01608976,0.00370031,0.01418015,0.00002839,0.00 013196,-0.00004138,-0.00011746,-0.00004828,0.00000729,-0.00003801,0.00 005513,0.00001765,-0.00000776,-0.00006097,0.00001779,0.00011254,-0.000 04513,-0.00001416,0.00124554,0.00058964,-0.00115430,-0.00003475,-0.000 00039,-0.00000084,0.00001558,0.00000021,-0.00002041,0.00255492,0.00058 007,-0.00230977,0.00001472,0.00000118,0.00000795,0.00001453,0.00000819 ,-0.00000002,-0.00004303,0.00003827,0.00002233,0.00084439,-0.00030378, 0.00066535,-0.00005494,-0.00000916,-0.00001003,-0.02909702,0.00948715, -0.04790525,0.00001252,-0.00000521,-0.00001010,0.07285439,0.02036844,- 0.01491904,-0.02698331,-0.01989669,0.05168378,-0.02946333,0.06943596,- 0.27772364,-0.06928052,0.02816815,-0.17837553,0.01639765,-0.15270249,0 .58790086,0.00119411,0.00019455,0.00054377,0.00008514,-0.00001960,0.00 005731,0.00016950,0.00002873,0.00003929,0.00011559,-0.00015809,0.00014 513,0.00007914,-0.00011583,0.00004295,-0.00052425,0.00005784,-0.000260 43,0.00006757,-0.00003557,-0.00007766,0.00005549,-0.00012893,0.0000458 7,-0.92900171,-0.28643790,0.39418251,-0.00005874,0.00019544,-0.0000647 8,-0.00017436,-0.00003690,-0.00000618,-0.00010154,0.00011534,-0.000018 16,-0.00001169,-0.00009448,0.00003686,0.00015929,-0.00008079,-0.000008 52,0.00058466,0.00031637,-0.00103843,-0.00009379,0.00000302,-0.0000460 9,0.00002268,0.00000744,-0.00004434,0.00178488,0.00093927,-0.00195374, 0.00003883,0.00000238,0.00002697,0.00004050,0.00001629,-0.00000769,-0. 00010587,0.00010539,0.00004900,-0.00061703,-0.00057481,0.00136502,-0.0 0015581,-0.00002628,-0.00003384,-0.00476827,-0.00072773,0.00073414,0.0 0001367,0.00000778,-0.00002683,0.00948788,0.00064179,-0.00064263,0.000 90385,0.00192671,-0.00925152,-0.01124258,-0.01021960,0.02401648,-0.049 76629,-0.01178284,0.00949947,-0.23374362,-0.05171824,0.06409410,1.2142 4855,0.00038536,0.00002917,0.00014151,0.00002652,-0.00000620,0.0000176 8,0.00005374,0.00000882,0.00001246,0.00003955,-0.00006608,0.00004742,0 .00002566,-0.00004255,0.00001290,-0.00018037,0.00008677,-0.00009414,0. 00001836,-0.00001299,-0.00002686,0.00001754,-0.00004684,0.00001722,-0. 28642424,-0.13141582,0.12655962,-0.00002528,0.00006959,-0.00002659,-0. 00005976,0.00002317,0.00000621,-0.00003330,0.00003902,-0.00000518,-0.0 0000516,-0.00003110,0.00001016,0.00005584,-0.00003004,0.00000488,0.000 18599,0.00005048,-0.00038490,-0.00002730,-0.00000170,-0.00001829,0.000 00848,0.00000157,-0.00001329,0.00078512,-0.00071063,-0.00097950,0.0000 0898,0.00000235,0.00001023,0.00001296,0.00000521,-0.00000412,-0.000036 75,0.00003784,0.00001690,-0.00015977,-0.00007789,0.00048603,-0.0000477 8,-0.00000920,-0.00001069,-0.00083561,-0.00178267,0.00079584,0.0000077 0,0.00000124,-0.00001244,0.00137028,0.00632161,0.00422721,0.00123847,0 .00786263,0.00038274,-0.01479116,-0.00564352,0.01024336,-0.00727803,0. 00045181,-0.00344653,-0.05162071,-0.07702612,0.03002457,0.35615769,0.2 0721409,-0.00060794,-0.00013754,-0.00009192,-0.00004079,0.00000817,-0. 00002675,-0.00007888,-0.00001346,-0.00001827,-0.00006524,0.00006697,-0 .00005841,-0.00003368,0.00005433,-0.00002075,0.00006210,-0.00009740,0. 00022566,-0.00003383,0.00001674,0.00003402,-0.00002673,0.00005863,-0.0 0001940,0.39418872,0.12657018,-0.21299932,0.00003800,-0.00007896,0.000 01712,0.00006741,0.00001768,0.00001015,0.00004895,-0.00005370,0.000008 38,0.00000421,0.00003850,-0.00001426,-0.00006429,0.00003763,-0.0000014 2,-0.00008512,-0.00011295,0.00042341,0.00004283,0.00000195,0.00002105, -0.00001137,-0.00000013,0.00002156,-0.00068118,-0.00067104,0.00081768, -0.00001737,-0.00000374,-0.00001241,-0.00001821,-0.00001003,0.00000285 ,0.00004770,-0.00004733,-0.00002226,0.00032630,0.00027390,-0.00064634, 0.00007268,0.00001382,0.00001647,0.00068368,0.00067752,-0.00324952,-0. 00000496,-0.00000561,0.00001273,-0.00317210,0.00379857,-0.00509500,-0. 00685419,0.00095539,0.00192495,0.03756576,0.01248781,-0.01758584,-0.00 378884,-0.00571917,0.01512834,0.06375241,0.02994272,-0.11354943,-0.481 74037,-0.16569712,0.33428079,-0.00018902,-0.00009454,-0.00105741,-0.00 239794,0.00079603,0.00186947,0.00011908,0.00002462,0.00003962,-0.00044 313,0.00420160,-0.00158124,0.00003280,-0.00012307,-0.00014400,-0.00489 587,-0.00093161,-0.00383258,-0.00007257,0.00011412,0.00005965,-0.00005 741,-0.00001391,0.00004411,-0.00000439,-0.00000192,0.00000172,0.007256 04,0.00459239,-0.00932843,-0.13759322,-0.06525629,0.10316396,0.0000721 4,-0.00028931,0.00015881,0.00033150,0.00026145,-0.00067772,-0.00002372 ,0.00057949,0.00086429,-0.02024729,-0.01330367,0.02244022,-0.00151977, 0.00098959,-0.00158532,-0.00019760,0.00006525,0.00003191,-0.00018825,0 .00002459,0.00094994,-0.00002803,-0.00006477,0.00010083,0.00014598,0.0 0004880,0.00002773,-0.00002807,0.00003188,0.00002130,-0.00059483,-0.00 005315,0.00019912,-0.00013073,-0.00003048,0.00005922,-0.00032018,0.000 08920,-0.00041840,0.00005193,-0.00004472,0.00000429,-0.00007064,-0.000 05101,0.00009788,0.00006019,0.00000998,0.00000478,-0.00004373,0.000003 05,-0.00004885,-0.00001649,-0.00000636,-0.00000485,0.00001016,0.000014 00,0.00000307,0.00000141,-0.00000082,-0.00000178,0.15882369,0.00012313 ,0.00066814,-0.00051529,-0.00089449,0.00043547,-0.00119905,-0.00018725 ,-0.00001546,-0.00005404,0.00210770,-0.00702137,0.00220358,0.00029223, 0.00014200,-0.00016191,-0.00098818,0.00078803,-0.00032231,-0.00001003, -0.00016124,-0.00010631,0.00010649,0.00004778,-0.00011039,-0.00000279, 0.00000019,0.00000205,-0.01603488,-0.01153691,0.01886816,-0.06393092,- 0.09384161,0.07621064,-0.00066515,0.00031334,0.00055465,-0.00061782,0. 00080415,-0.00064565,0.01349515,0.00825291,-0.01714275,-0.00171193,-0. 00297501,0.00332693,0.00143042,-0.00024080,0.00211340,0.00031611,0.000 14347,0.00033632,0.00017014,0.00043198,0.00015824,0.00009081,-0.000011 27,-0.00018972,-0.00029238,-0.00013617,-0.00006051,0.00011296,-0.00012 578,-0.00002155,-0.00026472,-0.00027767,0.00020221,0.00018335,0.000081 75,-0.00015996,-0.00002157,-0.00001314,-0.00007425,-0.00008249,0.00011 936,-0.00006571,-0.00001335,-0.00001145,0.00000849,0.00001518,0.000013 24,0.00000939,-0.00000744,-0.00000211,-0.00000591,-0.00000448,0.000000 34,-0.00000272,0.00000034,0.00000903,0.00000252,0.00000247,-0.00000326 ,-0.00000445,0.06740810,0.10537026,-0.00100740,-0.00019266,0.00102446, 0.00220206,-0.00086660,-0.00035308,0.00009092,-0.00000052,0.00002130,- 0.00070847,0.00263364,-0.00001493,-0.00006636,0.00009373,0.00006135,-0 .00247785,-0.00003349,-0.00132273,-0.00004031,0.00013635,0.00005275,-0 .00008271,0.00002091,0.00002153,-0.00000870,-0.00000298,0.00000587,0.0 0473864,0.00322469,-0.00663425,0.10545761,0.07942662,-0.17316458,-0.00 013440,-0.00033337,-0.00006817,0.00015516,0.00011468,0.00017652,0.0149 5938,0.00861876,-0.02020112,-0.01087536,-0.00721655,0.00983727,-0.0004 6774,0.00019908,-0.00030306,-0.00026506,-0.00002977,-0.00025982,-0.000 49916,-0.00004549,0.00087506,-0.00020816,-0.00002189,-0.00007443,0.000 20540,0.00007037,0.00000642,0.00000926,0.00002441,0.00000053,0.0002369 9,-0.00003954,-0.00065159,-0.00012499,-0.00007666,0.00013016,-0.000147 96,0.00008792,-0.00022973,0.00001988,-0.00003713,0.00004006,-0.0000517 2,-0.00003378,0.00005122,-0.00001322,0.00000420,0.00000054,-0.00000848 ,0.00000097,-0.00002654,0.00000821,-0.00000017,0.00000236,-0.00001467, 0.00000328,0.00001078,0.00001408,0.00000103,-0.00000678,-0.11013498,-0 .08193884,0.19210809,0.00001164,0.00059010,0.00016028,-0.00012672,-0.0 0015190,-0.00005665,-0.00010666,-0.00002191,-0.00002703,0.00132712,0.0 0105234,0.00080200,-0.01776117,0.00742196,0.00008169,-0.00026888,0.000 73342,0.00028863,0.00101730,-0.00166496,0.00101115,0.00047266,0.001351 25,-0.00079364,-0.00001737,-0.00000727,0.00000795,-0.00423844,-0.00289 082,-0.00029668,-0.00008404,-0.00005143,-0.00034249,-0.29791198,-0.058 08520,-0.02839928,0.00043770,-0.00024508,-0.00047575,0.00007018,-0.000 12016,0.00001066,-0.00021338,0.00114731,-0.00004241,0.00023301,0.00018 099,0.00006308,0.00008216,-0.00021460,0.00027471,-0.00010061,-0.000071 96,-0.00004673,-0.00006145,0.00002757,-0.00003857,-0.00005943,-0.00001 627,-0.00005394,0.00083012,-0.00144295,-0.00261836,-0.00001313,-0.0001 0756,-0.00003751,0.00012348,0.00002715,0.00000370,0.00005060,-0.000016 25,-0.00003599,-0.00086346,0.00107533,0.00062510,-0.00003259,0.0000199 2,0.00000903,-0.00003611,0.00001401,0.00003062,0.00001530,-0.00001465, -0.00001428,0.00001528,-0.00001443,-0.00000983,-0.00003091,0.00001123, 0.00001933,0.00002479,0.00000769,-0.00001065,-0.00001014,0.00011610,-0 .00000489,0.32572097,0.00025683,-0.00036828,0.00037274,-0.00029744,-0. 00048056,0.00012848,-0.00051312,-0.00011919,-0.00010931,0.00119686,0.0 0127369,0.00206826,0.04036031,-0.00518865,0.00261477,0.00082175,0.0003 5289,-0.00011793,-0.00062825,0.00329963,-0.00181602,-0.00025071,-0.003 61219,0.00081406,-0.00005307,-0.00001901,0.00002349,-0.02192381,-0.005 70921,-0.00237754,-0.00079116,0.00057738,0.00016560,-0.06357793,-0.059 25041,-0.00526476,0.00117729,-0.00214658,-0.00348984,0.00021722,0.0000 1607,-0.00007993,-0.00028708,-0.00163446,0.00024561,0.00028311,0.00031 922,-0.00016437,-0.00071774,-0.00041819,0.00039269,0.00026034,-0.00014 786,-0.00010898,-0.00010619,0.00013448,-0.00000694,-0.00031597,0.00024 581,-0.00014873,-0.00060156,0.00180451,0.00419126,-0.00011290,-0.00005 928,-0.00002706,0.00041025,0.00007660,-0.00004709,0.00016760,0.0001172 3,-0.00009680,0.00163431,-0.00107486,-0.00146738,-0.00010046,-0.000010 53,0.00002527,-0.00005971,-0.00007552,0.00004733,0.00002662,0.00000875 ,-0.00002348,0.00003335,0.00003143,-0.00000291,-0.00008229,-0.00002619 ,0.00003247,0.00007248,0.00002227,-0.00003181,0.00003482,-0.00001763,- 0.00006745,0.05356291,0.07365225,0.00012575,0.00032792,-0.00035488,0.0 0112586,0.00052313,0.00101163,-0.00029974,-0.00007670,-0.00004356,0.00 014480,0.00092156,0.00327302,-0.00792567,0.00207525,0.00049964,0.00016 789,0.00045524,-0.00022573,-0.00002152,-0.00083154,0.00046345,-0.00016 307,0.00077033,-0.00078039,-0.00000430,-0.00000066,0.00000035,-0.02463 276,-0.00944109,-0.00589078,-0.00003222,0.00098364,0.00033784,-0.02505 489,-0.00437887,-0.05257488,0.00074543,-0.00284072,-0.00291120,-0.0000 0384,0.00006844,-0.00011145,-0.00012102,-0.00049244,0.00113520,-0.0004 8652,0.00035504,-0.00169345,-0.00074632,-0.00026757,0.00020661,0.00026 312,0.00005347,0.00010814,-0.00001798,0.00005915,0.00009638,-0.0002174 6,0.00027869,-0.00002871,0.00071235,-0.00109131,-0.00057183,-0.0002295 0,-0.00013079,-0.00010004,0.00020731,0.00002643,-0.00007095,-0.0000680 0,0.00001127,0.00001681,-0.00075249,0.00030748,0.00051471,0.00001522,- 0.00002966,-0.00000296,0.00005363,0.00001753,0.00001073,-0.00001967,0. 00002424,0.00000290,-0.00001518,0.00001285,-0.00000437,0.00001532,-0.0 0002428,-0.00001097,-0.00000269,0.00000482,-0.00000367,0.00001702,0.00 009289,0.00002792,0.03169987,0.00724151,0.05286919,-0.00022612,0.00035 586,-0.00031948,-0.00167981,-0.00188452,0.00135996,0.00017768,0.000028 85,0.00006052,0.00153751,-0.00004670,-0.00010857,0.00644643,0.00939025 ,-0.01982373,-0.00013897,0.00025119,-0.00020304,-0.00184696,0.00249943 ,0.00058572,0.00005229,-0.00056758,-0.00016866,0.00002923,0.00000999,- 0.00001422,0.00040529,0.00168750,-0.00440685,0.00017012,0.00024726,0.0 0066201,-0.09001484,-0.03785829,0.09458672,0.00020526,0.00020667,0.000 25813,-0.00014488,0.00015281,-0.00011375,-0.00004326,-0.00034740,0.000 80566,-0.00093549,-0.00009526,-0.00216233,-0.00009639,-0.00000187,0.00 004463,0.00024502,0.00010920,0.00005535,0.00006307,-0.00002381,0.00023 172,0.00013552,0.00000283,0.00004466,0.00058705,0.00032929,-0.00036716 ,-0.00022450,-0.00025512,-0.00011297,-0.00015470,-0.00005317,-0.000023 92,-0.00013278,0.00000672,0.00004252,0.00040019,0.00111648,-0.00095207 ,0.00004994,-0.00000546,-0.00001000,0.00006672,0.00002052,-0.00002844, -0.00002297,0.00000285,0.00000642,-0.00002861,-0.00000733,0.00000245,0 .00005256,0.00000829,-0.00001972,-0.00004239,-0.00001228,0.00001763,0. 00019056,0.00002575,-0.00004115,-0.00808443,-0.00997245,0.02602222,0.0 9354754,0.00047654,-0.00038581,0.00002184,-0.00149824,-0.00190276,0.00 141777,0.00006321,0.00001173,0.00004369,0.00052292,-0.00218953,-0.0074 0405,-0.01221232,-0.01604042,0.03055175,-0.00001241,-0.00003764,0.0000 3954,0.00438412,-0.00354081,-0.00127595,-0.00009704,0.00008702,-0.0003 6192,-0.00000190,-0.00000125,0.00000096,0.00891736,0.01131954,-0.01451 246,0.00037773,0.00072975,-0.00012740,-0.03152079,-0.08184299,0.076903 91,-0.00005063,0.00012361,0.00104875,-0.00016775,0.00003664,0.00013742 ,0.00014898,-0.00003623,-0.00013683,-0.00095072,0.00030583,-0.00206147 ,-0.00014322,0.00006270,-0.00006622,-0.00011796,0.00000283,-0.00002072 ,0.00002177,-0.00006655,0.00029822,0.00011267,-0.00001850,0.00009378,- 0.00072375,0.00078735,0.00044627,0.00002067,0.00002486,0.00010623,-0.0 0006607,-0.00004309,0.00000501,0.00002671,-0.00001053,-0.00000291,-0.0 0047918,-0.00087173,0.00197991,-0.00000617,-0.00000476,0.00000426,-0.0 0002161,-0.00000020,0.00000032,0.00000531,0.00000047,-0.00000204,0.000 00463,-0.00000626,0.00000013,-0.00000905,-0.00000462,0.00000390,0.0000 0362,0.00000279,-0.00000012,0.00008393,-0.00063222,-0.00019892,-0.0023 0742,-0.00163700,0.00447546,0.03412631,0.09731250,-0.00014882,-0.00003 217,0.00010594,0.00238886,0.00169418,0.00116453,0.00011813,0.00003435, 0.00005371,-0.00017020,-0.00257047,-0.00522461,0.00147815,0.00362192,- 0.00650663,-0.00018714,0.00003670,0.00002517,-0.00059312,0.00028665,0. 00135769,-0.00042502,0.00028930,-0.00013748,-0.00000807,-0.00000356,0. 00000427,0.00941857,0.00922978,-0.01631470,0.00002983,0.00088016,0.000 40351,0.08571985,0.08354521,-0.25073119,-0.00009977,-0.00011900,0.0010 2319,-0.00021795,-0.00011406,-0.00003240,0.00032887,-0.00026556,0.0000 8127,-0.00129133,-0.00011337,-0.00197304,-0.00019836,0.00014977,-0.000 21571,-0.00001410,-0.00001108,0.00008226,-0.00001630,-0.00011994,0.000 14631,0.00020545,-0.00002529,0.00009740,0.00061307,-0.00122849,0.00062 859,0.00003712,0.00009230,-0.00002821,-0.00015196,-0.00003680,0.000065 27,0.00004150,0.00000316,-0.00002232,0.00049688,-0.00010427,-0.0000977 8,-0.00001376,-0.00000918,0.00000462,-0.00002377,-0.00001356,0.0000056 3,0.00000467,0.00000507,-0.00000064,0.00001026,0.00000625,0.00000095,- 0.00001581,-0.00001009,0.00000291,0.00001208,0.00000610,-0.00000459,0. 00000152,-0.00064178,0.00022331,-0.00124682,-0.00245330,0.00543751,-0. 09593756,-0.09143979,0.26903155,0.00002979,-0.00007308,0.00021808,-0.0 0003325,0.00000514,-0.00002753,-0.00002084,0.00000480,-0.00001802,0.00 032830,-0.00065219,-0.00050160,-0.00002799,0.00002804,0.00006135,0.000 17963,-0.00009905,-0.00034700,0.00003066,-0.00014593,-0.00004654,0.000 04718,0.00000198,-0.00003790,0.00001993,0.00000754,-0.00001114,-0.0003 4728,-0.00093684,0.00158186,-0.00142340,0.00055314,0.00099524,0.000057 05,0.00011084,-0.00008212,-0.00019538,0.00013303,-0.00007595,-0.144030 37,-0.06234119,0.11439443,0.00016347,0.00072331,-0.00082009,0.00010397 ,0.00006737,0.00001196,-0.00001783,0.00002863,0.00022612,-0.00005563,0 .00000966,-0.00012409,0.00006831,0.00002167,-0.00004977,0.00000109,-0. 00002823,-0.00004207,0.00001445,-0.00001619,-0.00001156,0.00000166,0.0 0001145,0.00008393,0.00001923,-0.00000455,0.00000984,0.00001313,-0.000 04707,0.00001717,-0.00003406,0.00003962,-0.00001659,0.00000614,0.00003 328,-0.00000099,-0.00001005,0.00003528,-0.00001771,0.00000537,-0.00000 715,0.00000468,-0.00000771,-0.00000597,0.00001568,0.00001993,0.0000031 7,-0.00000428,-0.00002339,-0.00000888,0.00001531,0.00084735,0.00002857 ,-0.00021673,0.00000543,-0.00001224,0.00001403,0.00001011,-0.00003672, -0.00006967,0.15162635,0.00010148,0.00004328,0.00009719,0.00026497,-0. 00010218,0.00009638,-0.00001813,-0.00000659,0.00000050,0.00038454,-0.0 0152549,0.00023308,-0.00002586,0.00003895,0.00001723,0.00014258,-0.000 42190,-0.00014188,-0.00002800,0.00010557,0.00006065,-0.00005681,0.0000 1364,0.00003250,-0.00000234,-0.00000409,0.00000025,0.00060700,0.001400 48,-0.00023597,0.01339180,0.00815945,-0.01666075,-0.00018605,0.0000221 5,0.00003003,-0.00002461,-0.00010580,0.00015635,-0.06447377,-0.0871748 5,0.07718938,0.00039743,0.00087001,0.00061114,-0.00018262,0.00006879,- 0.00028834,-0.00000958,-0.00001609,-0.00004456,-0.00017768,-0.00002143 ,-0.00000066,-0.00001835,-0.00000679,0.00003962,0.00002849,0.00001519, 0.00003375,0.00000084,0.00001118,-0.00000360,-0.00001344,0.00008106,0. 00009658,0.00001132,-0.00000574,0.00002565,0.00002929,-0.00001330,-0.0 0001181,0.00003428,-0.00005289,0.00002638,-0.00000934,-0.00000906,0.00 000734,-0.00002214,-0.00002542,-0.00002365,0.00000611,0.00000408,-0.00 000143,0.00000972,0.00000130,0.00000748,-0.00000372,0.,0.00000360,0.00 000561,0.00000232,-0.00000135,0.00017438,-0.00263885,-0.00372915,-0.00 001176,-0.00001349,-0.00003871,-0.00002203,0.00013354,0.00011663,0.068 62081,0.09373252,0.00010471,-0.00003541,0.00026322,0.00035121,-0.00014 853,0.00015059,0.00004095,0.00001005,0.00001538,-0.00065052,0.00083530 ,0.00078227,-0.00001756,-0.00006568,-0.00005193,0.00012732,0.00021942, 0.00084420,-0.00002910,0.00010456,0.00001349,-0.00002423,-0.00002641,0 .00005155,0.00001214,0.00000493,-0.00000651,0.00005398,0.00176724,-0.0 0063617,0.01501733,0.00802560,-0.02065616,0.00002594,0.00004280,-0.000 02706,-0.00010283,-0.00015243,0.00002004,0.11241668,0.07365905,-0.1812 1860,0.00209074,0.00097038,0.00011835,-0.00026867,0.00010894,-0.000362 19,-0.00000495,0.00000506,-0.00004121,-0.00079080,0.00001991,-0.000077 61,0.00003440,0.00001690,0.00004242,0.00004669,0.00001514,0.00003386,- 0.00004170,0.00003745,0.00000967,0.00008236,0.00001658,0.00027081,-0.0 0003548,-0.00003330,-0.00001093,0.00004811,-0.00000571,-0.00000849,0.0 0003637,-0.00005147,0.00002039,-0.00001963,0.00000761,-0.00000642,-0.0 0002766,0.00002480,-0.00002355,0.00002008,0.00000242,-0.00000413,-0.00 000518,-0.00000860,0.00001806,0.00000823,0.00000102,0.00000890,-0.0000 1063,-0.00000642,0.00000962,-0.00032269,-0.00372757,-0.00299651,-0.000 00319,-0.00005434,-0.00001964,-0.00001226,0.00006810,0.00011686,-0.125 01870,-0.07907770,0.19844914,0.00004725,-0.00018598,0.00024437,0.00006 871,-0.00009029,0.00014456,0.00000231,0.00000291,-0.00000565,0.0001083 2,-0.00016613,0.00024424,0.00002300,-0.00004575,-0.00002535,0.00054110 ,0.00011668,-0.00050855,0.00002002,-0.00001051,-0.00001544,0.00002722, -0.00003168,0.00002109,-0.00003358,-0.00001145,0.00001564,-0.00027730, 0.00022455,-0.00064291,0.00354869,0.00069969,0.00184616,0.00003342,-0. 00014793,0.00007376,-0.00054921,0.00086591,0.00055059,-0.26691601,-0.0 4008247,-0.09145951,-0.00031667,0.00032194,0.00039137,0.00017826,0.000 45088,-0.00022348,-0.00057127,0.00064184,0.00003499,0.00019773,-0.0000 7790,-0.00009093,-0.00009750,-0.00005861,-0.00008270,0.00023119,0.0002 0023,0.00000518,-0.00002444,0.00001020,0.00001487,-0.00009170,-0.00000 593,-0.00010606,-0.00005726,-0.00012436,0.00015265,0.00004910,0.000012 13,-0.00003741,0.00001002,-0.00001312,-0.00001150,-0.00003261,-0.00000 967,0.00001207,-0.00001319,-0.00002114,0.00002944,0.00000526,0.0000054 8,-0.00000959,0.00001764,0.00000436,-0.00001465,-0.00003669,-0.0000080 5,0.00001275,0.00004186,0.00001433,-0.00002045,0.00050874,-0.00034647, -0.00044235,-0.00000662,0.00002670,0.00000916,-0.00000162,0.00001316,0 .00001638,-0.01566352,-0.00147700,-0.00766361,0.28892542,-0.00047393,- 0.00022439,-0.00036838,0.00017746,-0.00012758,0.00039138,-0.00035214,- 0.00006677,-0.00006187,0.00029321,-0.00010118,0.00016453,0.00004292,0. 00007137,0.00002489,-0.00029370,0.00022623,-0.00003435,-0.00000154,0.0 0001840,0.00004391,-0.00001390,0.00002531,-0.00000790,-0.00003640,-0.0 0001297,0.00001721,-0.00120931,0.00033049,-0.00004574,-0.01908628,-0.0 0455181,-0.00746917,0.00002324,0.00016211,-0.00009231,0.00025554,-0.00 041973,-0.00012373,-0.03779665,-0.05392037,-0.01523801,0.00122416,-0.0 0163651,-0.00262412,0.00027838,0.00024313,-0.00072174,0.00043752,-0.00 023304,0.00025807,0.00007867,-0.00006565,-0.00019924,-0.00016608,-0.00 007398,-0.00003658,0.00007955,0.00005179,0.00011790,0.00004468,-0.0000 2607,-0.00000995,-0.00041819,-0.00001637,-0.00032726,0.00031724,0.0000 1339,0.00010797,0.00010366,0.00004387,-0.00007244,-0.00000187,-0.00001 372,0.00001183,-0.00007172,-0.00001751,0.00000887,-0.00004444,-0.00001 686,0.00004294,0.00001828,0.00000613,-0.00001733,0.00001814,0.00000198 ,-0.00000738,-0.00005191,-0.00001738,0.00002598,0.00004844,0.00001755, -0.00002098,0.00033958,0.00070299,0.00054172,0.00003248,0.00009137,0.0 0005976,-0.00004851,0.00001280,0.00000422,-0.01093094,-0.00235411,-0.0 0558748,0.04129061,0.05580882,-0.00027581,-0.00027967,-0.00039663,0.00 003972,-0.00003441,0.00011764,-0.00018821,-0.00001958,-0.00005336,0.00 002773,-0.00012260,0.00010077,0.00005558,0.00005394,0.00003211,0.00049 902,-0.00001878,0.00036033,0.00002372,-0.00000969,0.00001234,0.0000097 3,-0.00000304,-0.00000587,-0.00005690,-0.00001842,0.00002607,-0.000608 21,0.00057664,0.00066362,-0.02329122,-0.00437787,-0.01124299,-0.000028 65,0.00016340,-0.00010295,-0.00005685,0.00002753,0.00027749,-0.0901652 6,-0.01586784,-0.08506492,0.00168434,-0.00312185,-0.00269626,0.0002984 5,0.00014468,-0.00037643,0.00010197,0.00013217,0.00035476,-0.00041697, 0.00023344,-0.00050897,0.00003269,0.00003869,-0.00007253,-0.00002519,- 0.00001254,0.00001895,0.00001810,-0.00001073,0.00000527,-0.00076978,-0 .00004832,-0.00003246,0.00015641,-0.00002441,0.00007719,0.00021776,0.0 0011637,-0.00013575,-0.00000952,-0.00000385,-0.00000016,-0.00013772,-0 .00002865,0.00001605,-0.00007900,-0.00002000,0.00005218,0.00005065,0.0 0000708,-0.00004338,0.00002645,0.00000236,-0.00000254,-0.00007866,-0.0 0002917,0.00005506,0.00007821,0.00002651,-0.00003209,-0.00018626,0.000 87466,0.00072250,0.00001928,0.00009648,0.00003501,-0.00004260,-0.00001 646,-0.00002222,0.02082918,0.00245188,0.01072318,0.10077241,0.02062620 ,0.09136741,0.00011046,-0.00000900,0.00015354,0.00007273,-0.00009424,0 .00020906,-0.00016358,-0.00003179,-0.00003143,0.00026484,-0.00030568,- 0.00021921,0.00003626,0.00010459,0.00006335,0.00012245,0.00004074,-0.0 0000398,0.00001548,-0.00005877,0.00003094,-0.00000218,0.00003702,-0.00 004557,0.00001394,0.00000526,-0.00000640,0.00000479,-0.00032366,0.0008 0918,-0.00206278,0.00088912,-0.00029661,-0.00003237,0.00007704,-0.0001 7965,0.00008652,0.00023082,0.00017507,-0.08479374,0.08774281,-0.030891 41,0.00018948,-0.00095150,-0.00018426,0.00020804,0.00021562,-0.0004035 3,-0.00002654,0.00001534,0.00019358,-0.00009067,0.00010114,-0.00002477 ,-0.00010782,-0.00004678,-0.00003541,0.00007446,0.00007299,0.00003129, 0.00008016,-0.00004907,-0.00001461,0.00008337,-0.00000297,0.00007506,0 .00013980,-0.00001293,0.00007989,-0.00002335,-0.00000017,0.00002181,-0 .00003846,0.00002833,0.00000238,0.00001416,-0.00000312,-0.00001019,0.0 0001114,0.00000120,-0.00000608,-0.00000346,0.00000073,0.00000535,-0.00 001072,0.00000362,0.00000588,0.00001251,0.00000343,-0.00000541,-0.0000 1703,-0.00000804,0.00000840,-0.00009865,0.00015568,-0.00009882,0.00001 865,0.00001963,0.00004443,-0.00001458,-0.00000514,-0.00002021,0.008313 31,-0.01729492,0.00479111,-0.01000539,0.02597412,-0.00833215,0.0875831 9,-0.00022386,0.00007807,-0.00027387,0.00003430,0.00001738,-0.00011441 ,0.00016563,0.00003447,0.00002975,0.00015395,-0.00007584,-0.00015170,0 .00003487,-0.00053602,-0.00031988,-0.00089445,0.00030321,0.00021274,0. 00006013,0.00000417,-0.00017424,0.00012987,-0.00018947,0.00011208,0.00 001950,0.00001012,-0.00000901,-0.00076362,-0.00088329,-0.00337698,0.00 672428,-0.01777191,0.00508749,0.00056008,-0.00028374,0.00082976,-0.000 46199,0.00004677,-0.00010984,0.08662900,-0.24723619,0.07121489,0.00143 949,0.00026250,0.00062178,0.00000606,-0.00000079,0.00017071,-0.0000014 6,0.00006285,-0.00002654,-0.00003893,-0.00012125,0.00000884,0.00001855 ,0.00000490,-0.00003827,0.00008338,0.00004136,-0.00001263,-0.00024236, 0.00009791,0.00011184,0.00007272,-0.00002073,-0.00009309,-0.00012834,- 0.00004000,0.00002268,-0.00006074,-0.00002096,0.00001477,0.00007150,-0 .00004847,-0.00007400,0.00001679,0.00001033,-0.00000443,0.00002657,0.0 0001880,-0.00000420,-0.00001185,-0.00000176,0.00000580,-0.00001808,0.0 0000043,0.00000612,0.00002419,0.00000616,-0.00000909,-0.00002714,-0.00 001183,0.00001088,0.00014212,0.00093424,0.00003688,-0.00002227,-0.0000 4260,0.00000353,0.00004670,-0.00000185,0.00000937,0.00469135,-0.009993 56,0.00316122,-0.00185642,0.00617153,-0.00165427,-0.09642180,0.2690608 7,0.00002041,0.00011639,0.00001434,0.00000574,0.00001312,0.00002592,-0 .00000644,-0.00000062,-0.00000052,-0.00037150,0.00102232,0.00047625,0. 00013861,-0.00064986,-0.00053925,-0.00009406,0.00017606,-0.00003427,-0 .00001152,0.00018866,-0.00008903,0.00008240,-0.00017623,0.00016397,0.0 0002241,0.00000548,-0.00001069,-0.00022248,-0.00263205,-0.00549763,0.0 1029296,-0.02510536,0.00606941,0.00068038,-0.00071939,0.00096282,-0.00 053266,0.00000041,-0.00009854,-0.03162077,0.07358211,-0.07151743,0.000 72873,-0.00057921,0.00082715,0.00007559,0.00006278,-0.00003234,0.00002 205,0.00009508,-0.00001261,0.00003931,-0.00009661,0.00015538,-0.000059 86,-0.00001207,-0.00004062,0.00010158,0.00006730,0.00004862,-0.0002336 0,0.00006641,0.00011706,0.00013438,0.00001615,0.00001438,0.00002290,-0 .00003746,0.00007205,-0.00008028,-0.00002782,0.00002854,0.00012144,-0. 00011377,-0.00004491,0.00004199,0.00000771,-0.00000052,0.00001769,0.00 001099,-0.00002644,-0.00001528,-0.00000755,0.00001153,-0.00000521,-0.0 0001034,0.00000075,0.00003145,0.00001622,-0.00001765,-0.00002959,-0.00 000885,0.00001378,0.00015793,0.00072047,0.00134307,-0.00001837,-0.0000 0779,0.00004496,0.00004969,0.00002447,0.00005449,-0.01053320,0.0187724 6,-0.00637905,-0.00325024,0.01041737,-0.00430203,0.03424610,-0.0750448 3,0.07796799,0.00001451,0.00001112,-0.00000734,-0.00013755,0.00005955, -0.00051359,0.00030171,0.00006889,0.00001915,-0.03041264,0.08441510,0. 01321684,-0.00089364,-0.00033057,0.00347240,-0.00020561,-0.00025607,0. 00021108,-0.00280045,-0.00310435,-0.00134943,0.00151173,0.00086269,-0. 00117387,0.00004265,0.00000736,-0.00001390,0.00072808,-0.02157136,0.00 094125,-0.00095846,0.00025273,0.00106031,0.00181561,-0.00028977,0.0016 2461,-0.00045701,-0.00114767,0.00167853,-0.00011802,0.00027834,-0.0000 0533,0.00051357,0.00018798,0.00007356,-0.00079153,0.00022295,0.0004922 8,-0.00037118,-0.00007320,0.00066660,-0.00008041,-0.00003699,-0.000172 31,0.00023283,-0.00002599,0.00020104,-0.00018460,0.00021423,-0.0003438 9,0.00101008,-0.00071636,-0.00032427,0.00000454,-0.00004078,0.00004786 ,-0.00013675,-0.00005888,-0.00022334,0.00005434,0.00002075,-0.00003249 ,-0.00238819,0.00162415,-0.00016402,-0.00000334,-0.00000571,0.00001003 ,-0.00008327,-0.00006454,-0.00005865,0.00001644,0.00000039,0.00001432, 0.00000492,-0.00001390,0.00002051,-0.00000197,0.00000388,0.00000049,-0 .00004078,-0.00001158,0.00002418,0.00042577,-0.00017507,0.00008129,-0. 00033837,0.00003241,-0.00067752,-0.00039460,0.00024598,0.00008423,0.00 009237,-0.00018015,-0.00019955,0.00005931,0.00004703,-0.00005144,0.000 05372,0.00002833,-0.00001044,0.03461510,-0.00003890,0.00002775,-0.0002 1396,-0.00011491,0.00004618,-0.00073080,0.00080062,0.00015006,0.000111 40,0.06267371,-0.44767968,0.03557482,0.00055392,0.00339629,-0.00355697 ,-0.00039583,0.00013305,-0.00024287,-0.00046189,0.00373276,-0.00158461 ,-0.00302054,-0.00051406,0.00391262,-0.00007494,-0.00003694,0.00003338 ,-0.00231701,-0.01436832,0.00813667,-0.00075617,0.00077258,-0.00042294 ,0.00044153,0.00407823,-0.00278986,0.00110181,0.00034028,-0.00191894,- 0.00020332,0.00016513,0.00006123,0.00067563,-0.00009901,0.00099774,0.0 0038044,-0.00003915,0.00157641,0.00005429,0.00001282,0.00033574,0.0001 7631,0.00009873,-0.00008998,0.00045367,0.00013522,-0.00032669,0.000234 78,0.00011265,-0.00038084,-0.00274309,0.00153819,0.00193750,-0.0002848 6,-0.00005806,-0.00020401,-0.00053830,-0.00011072,-0.00012250,0.000145 79,0.00006381,-0.00012188,0.00333421,-0.00514716,0.00230528,-0.0000995 5,-0.00002989,0.00002219,-0.00002028,-0.00006191,0.00008603,0.00002070 ,0.00001190,-0.00003439,0.00003071,0.00000888,-0.00003222,-0.00009736, -0.00002991,0.00004056,0.00009658,0.00003976,-0.00004577,0.00011866,0. 00050691,-0.00031793,0.00015762,0.00017055,0.00038059,0.00027246,-0.00 132592,-0.00090089,0.00015026,-0.00019238,-0.00004477,0.00001750,-0.00 008257,-0.00000920,-0.00002515,0.00018254,-0.00004615,-0.05960178,0.45 373933,0.00005534,0.00007135,-0.00006706,-0.00015578,-0.00012920,-0.00 035430,0.00007011,0.00002066,-0.00005619,0.01959843,-0.00296875,-0.035 12266,0.00331388,-0.00179565,-0.00535378,-0.00006045,-0.00017781,0.000 11701,-0.00128001,0.00403929,-0.00383008,-0.00182019,0.00096895,0.0009 2735,0.00000799,0.00000256,-0.00001137,-0.00450324,0.03772707,-0.00815 390,0.00362228,0.00234314,-0.00591789,-0.00041064,0.00152158,-0.000696 18,0.00014106,-0.00019107,-0.00011987,0.00059279,-0.00099296,-0.000177 19,0.00078489,0.00011710,0.00028089,0.00026697,0.00004786,0.00023867,- 0.00036270,0.00007583,0.00091461,-0.00017858,0.00000352,-0.00010105,-0 .00002337,0.00002188,-0.00017433,0.00014589,0.00013830,-0.00029539,0.0 0023266,0.00016008,-0.00033362,-0.00009091,-0.00012172,0.00000688,-0.0 0003276,-0.00008197,0.00016717,-0.00004341,0.00000672,0.00001644,0.000 49538,-0.00148214,0.00197175,-0.00000062,-0.00002008,-0.00001450,0.000 04390,-0.00000762,-0.00002139,-0.00000212,0.00001269,-0.00000649,-0.00 002789,-0.00000072,0.00001787,0.00002495,-0.00000503,0.00000180,-0.000 01549,-0.00000414,0.00000789,-0.00085794,0.00168864,-0.00051154,-0.000 45433,-0.00024776,-0.00087175,-0.00020535,0.00037005,0.00067644,-0.000 34286,0.00009024,0.00042750,0.00001252,0.00008920,0.00002104,-0.000143 09,-0.00016932,0.00019573,-0.01763560,-0.04069732,0.05647514,-0.000000 71,0.00000592,0.00004672,0.00029319,0.00046984,-0.00174906,-0.00152314 ,-0.00054718,0.00090965,-0.00242682,-0.00007652,-0.00119377,0.00001234 ,0.00005586,-0.00015655,0.00003642,-0.00004992,0.00004055,-0.00015116, 0.00015670,0.00006631,-0.00013341,0.00007051,0.00002447,0.00001790,0.0 0000526,-0.00000719,-0.00094112,0.00094683,-0.00006692,-0.00020265,-0. 00006448,0.00008737,0.00023112,-0.00039675,0.00039530,0.01180046,0.003 06657,-0.00677914,0.00009062,0.00001403,-0.00003195,-0.00004606,0.0000 5252,-0.00017842,-0.00061680,-0.00108121,-0.00136229,-0.16622367,-0.05 680708,0.12931891,-0.00003616,-0.00000081,0.00001013,-0.00041033,0.000 37643,-0.00073631,-0.01403160,-0.00869382,0.02082768,0.00006328,-0.000 01466,0.00000158,0.00003664,0.00000348,0.00002228,-0.00274551,-0.00161 744,-0.00244873,-0.00001170,-0.00000707,0.00001076,0.00001802,-0.00004 820,0.00005341,0.00001353,0.00000322,-0.00000221,-0.00000944,0.0000006 1,-0.00001695,-0.00000142,-0.00000235,0.00000761,-0.00000249,-0.000002 63,0.00000606,0.00001227,0.00000333,-0.00000626,-0.00002043,-0.0000065 1,0.00001050,0.00007953,-0.00009820,0.00006517,0.00000591,0.00002078,- 0.00003214,0.00002622,0.00015950,0.00014251,-0.00010453,0.00008124,0.0 0000542,0.00002084,0.00000893,-0.00002108,-0.00000670,-0.00004554,0.00 003071,-0.00065690,-0.00109835,-0.00069290,0.17650933,0.00001530,-0.00 000487,0.00000799,-0.00009622,-0.00003928,0.00007915,-0.00018630,-0.00 018839,0.00012193,-0.00070160,-0.00095360,-0.00101471,0.00004905,0.000 12344,-0.00004690,0.00001346,-0.00003555,-0.00001479,0.00005307,0.0000 4555,0.00009630,-0.00004396,-0.00003734,0.00008207,0.00000054,-0.00000 202,-0.00000033,0.00014506,-0.00355826,-0.00051091,0.00059122,0.000359 03,0.00036891,-0.00068098,0.00002224,-0.00004512,-0.00225288,0.0036615 7,0.00371140,0.00009180,0.00017299,0.00004736,0.00000031,-0.00018515,0 .00002613,-0.00074651,0.00522845,0.00155757,-0.05615886,-0.06551188,0. 06449159,0.00001453,0.00000836,0.00002057,0.00036598,-0.00120623,-0.00 043218,-0.00291159,0.00290474,0.00379083,-0.00005531,0.00000723,0.0000 2306,0.00001845,-0.00000082,-0.00000050,-0.00177432,0.00640796,0.00066 529,-0.00000392,-0.00000113,0.00000180,0.00012533,-0.00009855,-0.00006 590,0.00000387,-0.00000413,-0.00000206,0.00000274,-0.00000215,-0.00000 036,-0.00000121,0.00000054,0.00000107,0.00000037,-0.00000244,-0.000001 55,0.00000035,0.00000013,-0.00000106,-0.00000074,0.00000110,-0.0000002 1,0.00002108,-0.00002653,-0.00000388,0.00003793,-0.00009732,-0.0001563 1,0.00000277,0.00000947,0.00001011,0.00009772,-0.00003139,0.00001159,- 0.00016128,-0.00017811,0.00006836,-0.00006524,-0.00001246,-0.00008360, -0.00085225,-0.00010349,-0.00068677,0.06396431,0.05720684,0.00001820,- 0.00000632,0.00002681,0.00076785,0.00065134,-0.00205692,-0.00078014,-0 .00030139,0.00036163,0.00173951,-0.00044961,0.00285774,0.00007401,0.00 009484,-0.00021424,0.00003015,-0.00005042,0.00004269,-0.00001279,0.000 30658,0.00020072,-0.00013966,-0.00000276,0.00010055,0.00001225,0.00000 327,-0.00000623,0.00284863,0.00039718,-0.00181541,0.00002141,0.0000899 6,-0.00000877,-0.00027325,0.00000556,0.00005549,0.01740207,0.00876711, -0.01760317,-0.00003892,-0.00004874,-0.00001289,-0.00003215,0.00002232 ,-0.00009098,-0.00331482,0.00104375,-0.00241877,0.12832132,0.06475614, -0.20529041,-0.00003398,-0.00001430,0.00000902,-0.00059764,-0.00039591 ,-0.00022992,-0.00684950,-0.00265525,0.00945858,-0.00004562,0.00004002 ,0.00000273,0.00003795,0.00000383,0.00002766,-0.00218806,0.00077642,0. 00097349,-0.00001599,-0.00000641,0.00001255,0.00015876,-0.00017120,0.0 0001816,0.00001190,0.00000116,-0.00000428,0.00000157,0.00000176,-0.000 01324,-0.00000233,-0.00000135,0.00000485,-0.00000439,-0.00000400,0.000 00526,0.00001181,0.00000351,-0.00000473,-0.00001523,-0.00000466,0.0000 0758,0.00005100,-0.00011963,0.00006797,-0.00003710,-0.00007992,-0.0000 5910,-0.00000561,0.00008981,0.00012006,-0.00006903,0.00004358,0.000035 09,0.00004159,0.00007781,-0.00001572,0.00002123,-0.00002572,0.00004062 ,-0.00095790,-0.00089162,-0.00039769,-0.13679710,-0.07109525,0.2153454 0,-0.00000594,0.00000073,-0.00001635,0.00266743,0.00142021,0.00096257, 0.00107579,0.00092370,0.00139695,-0.00069442,-0.00027892,0.00030920,-0 .00001158,-0.00003656,0.00000298,0.00001063,0.00001873,-0.00001620,0.0 0002455,-0.00000634,-0.00005347,0.00002908,-0.00002299,-0.00000323,0.0 0000025,0.00000049,-0.00000031,0.00074944,-0.00020239,0.00093409,-0.00 002910,-0.00011259,0.00001493,-0.00003412,0.00011776,0.00005740,-0.004 44563,-0.00146273,-0.00257756,-0.00000748,0.00001673,-0.00002939,0.000 01720,0.00004177,0.00005549,-0.01244490,-0.00894285,0.02269724,-0.0005 4695,0.00041681,-0.00097498,0.00000402,-0.00000206,-0.00002165,-0.1660 3606,-0.05985905,0.12798402,-0.00003431,-0.00042414,-0.00293413,-0.000 04147,0.00001642,0.00005118,-0.00003990,-0.00000629,-0.00001081,0.0101 0599,0.00318214,-0.00839792,-0.00000157,0.00000151,-0.00000231,0.00001 114,-0.00000247,-0.00001442,-0.00000190,0.00000038,0.00000111,0.000003 85,0.00000123,0.00000096,-0.00000014,0.00000004,-0.00000165,-0.0000018 5,0.00000021,-0.00000042,0.00000095,-0.00000019,0.00000079,-0.00000051 ,-0.00000036,0.00000007,-0.00002328,0.00002571,-0.00002001,-0.00000767 ,-0.00003418,-0.00004247,-0.00002496,-0.00004198,-0.00003140,0.0000075 5,-0.00000543,-0.00000370,0.00000061,-0.00001962,0.00000435,-0.0000156 5,0.00001809,0.00000972,-0.00002164,0.00012923,0.00000253,0.00000015,- 0.00003258,0.00004485,0.16929250,-0.00000156,0.00000869,-0.00000418,0. 00144095,-0.00387466,-0.00103086,0.00104470,-0.00379143,-0.00117973,0. 00008390,-0.00031706,-0.00001566,-0.00001635,-0.00004110,0.00002632,-0 .00000954,-0.00001425,-0.00000137,0.00003749,-0.00000010,-0.00008742,0 .00006280,-0.00000668,0.00000370,-0.00000241,-0.00000196,0.00000083,0. 00000067,0.00058374,0.00026726,0.00001273,0.00000274,-0.00007261,-0.00 006276,0.00003368,0.00005093,-0.00152550,0.00419632,0.00019407,0.00000 484,-0.00001648,-0.00000061,0.00002005,0.00000608,0.00001812,-0.002697 86,0.00264363,0.00458475,0.00041985,-0.00117118,-0.00045591,-0.0000025 3,0.00000533,-0.00000235,-0.05987405,-0.06001079,0.06902326,-0.0003292 8,0.00428559,0.00125891,-0.00004659,0.00002233,0.00005478,-0.00000749, -0.00000823,-0.00000568,-0.00327196,0.00322398,0.00223201,0.00000570,0 .00000279,-0.00000395,-0.00000121,-0.00001285,0.00001400,-0.00000387,- 0.00000287,-0.00000015,-0.00000196,-0.00000300,0.00000162,0.00000120,0 .00000049,-0.00000114,0.00000140,-0.00000024,-0.00000075,-0.00000311,- 0.00000106,0.00000143,0.00000343,0.00000162,-0.00000113,-0.00000581,0. 00001401,0.00002938,0.00000518,-0.00001086,-0.00000874,-0.00000382,0.0 0001369,-0.00000384,-0.00000672,-0.00000231,0.00000102,-0.00000561,0.0 0000981,-0.00001947,0.00001025,-0.00000068,0.00000056,-0.00007223,0.00 003837,0.00002189,-0.00003681,0.00007908,0.00002434,0.06504682,0.05383 187,-0.00000189,0.00000218,-0.00000469,0.00087772,-0.00103148,0.001097 66,0.00079071,-0.00131038,0.00237940,-0.00015772,-0.00015005,0.0000928 1,-0.00000435,-0.00001830,0.00000808,0.00000505,-0.00000040,-0.0000092 2,0.00000986,-0.00000144,-0.00002201,0.00001041,-0.00000133,-0.0000063 9,-0.00000006,-0.00000021,-0.00000025,-0.00007650,0.00004154,0.0003481 2,0.00002778,-0.00000652,-0.00001009,0.00001063,0.00003551,0.00002092, -0.00233019,0.00035662,0.00067835,0.00000273,-0.00000159,-0.00000196,0 .00001915,-0.00000149,0.00002451,-0.00542423,-0.00195434,0.00746001,-0 .00108442,-0.00051231,-0.00024670,0.00000061,0.00000361,-0.00000542,0. 12821357,0.06909573,-0.20736819,-0.00315161,0.00118488,-0.00388613,-0. 00001254,-0.00000584,0.00002420,-0.00001383,-0.00000479,-0.00000593,0. 02026161,0.00879326,-0.01398678,0.00000001,0.00000065,-0.00000123,0.00 000410,0.00000105,-0.00000512,-0.00000095,-0.00000032,0.00000065,0.000 00117,-0.00000017,0.00000029,0.00000015,-0.00000002,-0.00000076,-0.000 00040,-0.00000014,-0.00000040,0.00000024,-0.00000052,0.00000021,0.0000 0002,0.00000025,0.00000011,-0.00001107,0.00000967,0.00000943,0.0000016 6,-0.00000015,-0.00000529,-0.00001156,-0.00001372,-0.00000020,-0.00000 148,-0.00000223,0.00000018,-0.00000339,0.00000023,-0.00000941,0.000000 38,0.00000292,0.00000188,-0.00002075,0.00002729,-0.00000159,0.00006286 ,0.00003495,0.00001823,-0.13886374,-0.07498806,0.21402183,-0.00000535, -0.00000200,-0.00001012,0.00020778,0.00023787,-0.00012926,0.00194175,0 .00163616,-0.00098987,-0.00001397,-0.00014549,0.00025676,0.00001162,-0 .00003501,0.00000072,-0.00002108,0.00000571,0.00000273,0.00002222,0.00 001242,-0.00003361,0.00002218,-0.00005712,0.00003755,-0.00000560,-0.00 000177,0.00000371,0.00057682,0.00031394,-0.00130928,-0.00013043,-0.000 15311,-0.00004395,-0.00036497,0.00010470,0.00003504,-0.00441151,-0.002 32898,-0.00074751,-0.00002494,0.00001209,-0.00002741,0.00002536,0.0000 8430,0.00005672,-0.00153423,-0.00037200,0.00063612,-0.00547339,0.00445 342,-0.02814218,-0.00000616,-0.00000293,-0.00002059,-0.00204613,-0.002 21855,0.00265851,-0.08849753,0.00742707,-0.09126627,-0.00006526,0.0000 5077,0.00003969,-0.00002995,-0.00000378,-0.00000580,0.00968252,-0.0029 2250,0.01875303,0.00001833,0.00000508,-0.00001333,0.00003335,-0.000018 13,-0.00002895,-0.00000999,-0.00000183,0.00000294,-0.00000818,-0.00000 240,0.00000671,0.00000314,0.00000172,-0.00000235,0.00000394,0.00000230 ,-0.00000199,-0.00000891,-0.00000320,0.00000370,0.00000812,0.00000247, -0.00000381,-0.00000108,-0.00000555,0.00000503,-0.00002377,-0.00011011 ,-0.00007820,0.00000579,0.00000472,0.00001448,-0.00001094,-0.00000158, 0.00000123,0.00001381,-0.00001287,-0.00001330,-0.00000817,0.00001760,0 .00001453,-0.00000311,0.00007194,-0.00003760,0.00103244,0.00112378,0.0 0060411,0.00047231,-0.00017423,0.00087702,0.08862722,-0.00000226,0.000 00280,-0.00001274,0.00022087,-0.00059240,-0.00014856,0.00142908,-0.003 47009,-0.00153119,-0.00002258,-0.00001495,0.00005208,0.00002446,-0.000 05704,0.00000214,-0.00002220,-0.00001277,-0.00000603,0.00001817,0.0000 0347,-0.00001215,0.00003336,-0.00002015,0.00003500,-0.00000217,-0.0000 0218,0.00000081,0.00006885,0.00039336,-0.00021819,-0.00014771,0.000004 17,-0.00005024,0.00001621,0.00008728,0.00002252,-0.00244372,0.00579649 ,0.00091221,0.00003799,0.00001133,0.00001503,0.00000520,0.00002680,0.0 0003642,-0.00034957,-0.00058578,-0.00010168,-0.00182227,0.00324433,-0. 00597659,-0.00000132,-0.00000190,-0.00000175,-0.00232980,0.00390264,0. 00193254,0.00726209,-0.04001926,0.03924927,-0.00004206,0.00002727,-0.0 0000057,-0.00001033,-0.00000221,-0.00000595,0.00375306,0.00322408,0.00 915665,0.00000514,0.00000174,-0.00000485,0.00000507,-0.00000705,-0.000 01745,-0.00000351,-0.00000130,0.00000086,-0.00000190,-0.00000493,0.000 00106,0.00000094,0.00000038,-0.00000098,0.00000156,0.00000077,-0.00000 071,-0.00000327,-0.00000085,0.00000128,0.00000320,0.00000169,-0.000001 09,-0.00000762,-0.00001737,0.00000588,0.00001265,0.00000422,0.00000256 ,-0.00000446,-0.00000973,-0.00001020,0.00000005,0.00000510,0.00000197, -0.00002235,0.00000632,0.00000082,-0.00000407,-0.00000267,-0.00000306, -0.00000142,0.00005514,0.00002767,0.00120156,-0.00396746,-0.00089755,0 .00013797,0.00029743,0.00042261,-0.00697845,0.03170063,-0.00000330,0.0 0000110,-0.00000831,-0.00008899,-0.00015680,-0.00007006,-0.00013674,-0 .00132486,0.00166841,-0.00010148,-0.00004580,0.00000603,0.00000549,-0. 00004239,0.00000394,-0.00001688,0.00000230,-0.00000384,0.00002005,-0.0 0000512,-0.00002585,0.00003100,-0.00002905,0.00002196,-0.00000493,-0.0 0000169,0.00000192,0.00029928,0.00014182,-0.00008276,-0.00006117,-0.00 004726,-0.00002832,-0.00007407,0.00007511,0.00001323,-0.00061889,0.000 88092,0.00199164,-0.00000988,0.00000763,-0.00000708,0.00001496,0.00002 518,0.00003478,0.00089213,-0.00002578,0.00051384,-0.00015978,0.0006165 6,-0.00062301,-0.00000028,-0.00000054,-0.00000684,0.00305345,0.0020829 7,-0.00132676,-0.08996299,0.03957003,-0.30479853,-0.00003676,0.0000427 1,0.00000470,-0.00001335,-0.00000136,-0.00000456,-0.01154341,0.0020389 8,-0.01678424,0.00000847,0.00000304,-0.00000575,-0.00000260,-0.0000015 5,-0.00000524,-0.00000594,-0.00000181,0.00000104,-0.00000218,-0.000002 30,0.00000372,0.00000159,0.00000129,-0.00000188,0.00000185,0.00000091, -0.00000068,-0.00000486,-0.00000205,0.00000224,0.00000609,0.00000217,- 0.00000269,-0.00000091,-0.00000672,0.00000262,0.00000363,-0.00002267,- 0.00001431,0.00000584,-0.00000453,-0.00000148,0.00000094,-0.00000080,0 .00000343,-0.00000232,-0.00000976,-0.00000706,-0.00000566,0.00000686,0 .00000097,0.00001202,0.00006325,0.00001366,0.00011379,-0.00105655,0.00 042118,-0.00050690,0.00010609,-0.00061060,0.09889965,-0.04287493,0.319 70873,0.00001383,0.00001664,-0.00001584,-0.00008050,-0.00002098,-0.000 04357,-0.00003037,-0.00000488,0.00000080,-0.00000007,0.00007560,-0.000 40116,-0.00689584,-0.01054660,0.01769206,0.00001316,-0.00000463,-0.000 01994,0.00065780,0.00412835,0.00337304,0.00530853,0.00082391,-0.012089 30,0.00000944,0.00000198,-0.00000507,0.00020281,0.00037329,0.00018714, -0.00000864,0.00001717,-0.00002071,-0.00030024,-0.00168846,-0.00007673 ,0.00001405,0.00001430,-0.00002354,0.00000707,0.00000578,0.00000878,0. 00000415,0.00000705,0.00004818,0.00010584,-0.00002313,0.00004149,-0.00 001085,-0.00000463,0.00001975,-0.00000308,-0.00000709,-0.00000820,-0.0 0002350,0.00003088,0.00001714,-0.00002438,-0.00000855,-0.00000423,-0.0 8921994,-0.02936594,0.10665055,-0.00001988,-0.00002533,-0.00000639,0.0 0000205,0.00001274,-0.00004638,-0.00001678,-0.00000511,0.00000717,0.00 265742,0.00484793,0.00064203,0.00000742,0.00000682,0.00000077,0.000009 82,0.00000445,-0.00000560,-0.00000294,-0.00000411,-0.00000020,-0.00000 583,-0.00000450,0.00000081,0.00000927,0.00000496,-0.00000224,-0.000012 04,-0.00000333,0.00000572,0.00000467,0.00000918,0.00000130,-0.00004589 ,0.00007504,0.00009290,0.00001092,0.00042092,-0.00018659,0.00000095,-0 .00000145,-0.00000314,-0.00000378,-0.00000662,-0.00000756,-0.00000137, -0.00000260,-0.00000287,0.00014008,-0.00033731,0.00005476,0.00000582,- 0.00000928,-0.00000167,-0.00000390,-0.00003618,-0.00000565,-0.00000392 ,-0.00000366,-0.00000127,0.08663972,0.00000166,-0.00000100,-0.00000445 ,0.00008111,-0.00019270,0.00024603,0.00006737,0.00000823,0.00002504,-0 .00006202,-0.00012632,0.00007829,0.00602698,0.00800241,-0.01705378,-0. 00002477,-0.00000559,0.00000283,0.00485835,0.00008203,-0.00090983,-0.0 1268109,-0.00641693,0.02038094,-0.00000519,-0.00000277,0.00000162,0.00 013756,0.00006745,-0.00012719,0.00000626,-0.00001104,-0.00001973,-0.00 084765,0.00067825,-0.00092920,0.00001390,0.00000302,0.00006734,-0.0000 0491,-0.00000222,0.00000381,0.00002193,0.00000783,0.00000982,-0.000127 83,-0.00008446,-0.00050064,-0.00003674,0.00000165,-0.00001812,-0.00000 047,-0.00000315,0.00000325,0.00000839,0.00000571,0.00005785,0.00002633 ,-0.00000271,0.00002122,-0.03157236,-0.08509491,0.09518391,0.00000119, -0.00000065,-0.00000248,-0.00008719,-0.00000157,-0.00004547,0.00001417 ,0.00000585,-0.00000676,0.00367776,-0.00300419,0.00433551,-0.00000740, -0.00000360,0.00000088,-0.00000481,-0.00000600,0.00000422,0.00000200,0 .00000092,-0.00000206,0.00000288,0.00000110,-0.00000050,-0.00000750,-0 .00000265,0.00000297,0.00000698,0.00000276,-0.00000267,0.00000836,-0.0 0001882,0.00000697,-0.00010342,-0.00000598,0.00021879,0.00006325,-0.00 002841,0.00017357,-0.00000120,0.00000232,0.00000514,-0.00000105,-0.000 00599,-0.00000590,-0.00000222,0.00000324,0.00000041,0.00003014,0.00017 535,0.00002894,0.00000860,-0.00000036,0.00001126,-0.00001495,-0.000017 78,-0.00000658,-0.00000005,-0.00000104,0.00000239,0.03115653,0.0854478 6,0.00000115,0.00000136,-0.00000366,0.00004115,-0.00002302,0.00017371, 0.00009299,0.00001677,0.00002790,-0.00007895,-0.00009783,0.00010214,0. 00122653,0.00553417,-0.00827402,-0.00001176,0.00000439,-0.00001144,0.0 0239087,0.00034312,0.00236809,0.00092400,0.00212384,-0.00641139,-0.000 00554,-0.00000270,0.00000180,0.00021652,-0.00007901,-0.00013345,0.0000 0910,-0.00003405,-0.00001762,-0.00059085,-0.00006785,-0.00050144,0.000 04532,0.00007057,0.00003410,-0.00000712,0.00000309,0.00000021,0.000020 99,0.00000660,0.00004502,-0.00007492,-0.00011792,-0.00023461,-0.000053 06,0.00001644,-0.00005244,0.00000275,-0.00000499,-0.00000660,-0.000071 99,0.00002258,0.00004071,0.00004448,-0.00000260,0.00000141,0.10909468, 0.09211438,-0.26749556,-0.00001564,-0.00000736,-0.00000791,-0.00012131 ,-0.00001418,-0.00003687,0.00001311,0.00000238,-0.00000924,0.00191463, 0.00266194,0.00148067,-0.00000800,0.00000313,0.00000429,-0.00000313,-0 .00000174,0.00000522,0.00000240,-0.00000167,-0.00000397,0.00000275,-0. 00000081,-0.00000178,-0.00000697,-0.00000093,0.00000357,0.00000710,0.0 0000295,-0.00000301,0.00000688,-0.00001657,0.00000690,-0.00003771,-0.0 0006516,0.00021714,0.00019797,-0.00032771,0.00030579,-0.00000111,0.000 00062,0.00000404,-0.00000274,-0.00001063,-0.00000909,-0.00000603,0.000 00536,0.00000044,0.00002428,0.00015307,0.00006252,0.00000720,-0.000001 56,0.00001068,-0.00000420,-0.00003022,0.00000187,0.00000270,-0.0000019 3,0.00000230,-0.11562751,-0.10230271,0.27824686,-0.01066930,0.00184052 ,-0.01565778,-0.00002746,0.00001256,0.00000155,-0.00003750,-0.00000605 ,-0.00000763,0.00005034,0.00011429,-0.00005452,-0.00001221,0.00003678, -0.00000530,0.00195659,-0.00162136,0.00243443,-0.00001126,0.00000903,0 .00002425,-0.00001120,0.00002563,-0.00000796,-0.00001508,0.00000110,0. 00000802,0.00004182,-0.00022865,-0.00001113,0.00029912,-0.00023496,-0. 00126146,0.00000075,-0.00003462,0.00000208,0.00000995,0.00003912,0.000 00211,-0.00040491,0.00017930,-0.00008644,-0.00490824,-0.00165927,0.002 32164,0.00003099,-0.00000252,0.00000337,-0.00000121,-0.00000187,0.0000 1392,0.00929182,0.00095556,0.00498285,-0.00000663,-0.00000028,-0.00000 541,-0.00001331,-0.00000444,0.00000300,0.00002653,-0.00001648,-0.00001 653,-0.16808572,0.00226489,-0.15289186,0.00003289,0.00000612,0.0000016 4,-0.00049790,0.00073956,-0.00073974,-0.00000796,0.00000875,0.00000143 ,-0.00070936,-0.00028205,0.00083859,0.00010620,0.00004811,-0.00010902, 0.00006120,0.00012402,-0.00010542,-0.00008628,-0.00000448,-0.00011642, -0.00003117,-0.00006169,0.00009482,0.00003256,0.00000005,-0.00002998,0 .00023653,0.00014928,-0.00008541,-0.00002110,0.00000083,0.00000975,0.0 0002335,-0.00001405,-0.00001444,0.00001681,-0.00000747,-0.00003962,0.0 0000133,-0.00010995,-0.00010674,0.00001317,-0.00001082,0.00001980,0.00 000234,-0.00002371,-0.00001761,0.00000181,-0.00000099,0.00000154,-0.00 000104,-0.00000188,-0.00000139,-0.00000206,-0.00000158,-0.00000161,-0. 00000291,-0.00000335,-0.00000402,0.17482737,-0.00302221,-0.00197800,-0 .00553822,-0.00000857,0.00000602,0.00003220,-0.00004511,-0.00000864,-0 .00000939,-0.00003765,0.00003489,-0.00001025,0.00002326,0.00001086,0.0 0000861,-0.00061010,0.00621233,0.00316064,-0.00000831,0.00000398,0.000 00194,-0.00000761,0.00000509,-0.00000344,0.00002608,-0.00002371,-0.000 01846,-0.00042966,-0.00021199,-0.00031657,-0.00054258,0.00225836,0.000 39778,-0.00005108,-0.00007618,-0.00003249,-0.00000702,0.00013576,-0.00 001651,0.00059958,0.00001202,0.00018868,-0.00231552,-0.00019200,0.0009 2119,0.00001716,-0.00000453,-0.00004537,-0.00003283,-0.00001922,0.0000 0867,0.00585479,0.00040970,0.00268130,-0.00001297,-0.00000320,-0.00000 542,-0.00001290,-0.00001424,-0.00000503,0.00000914,-0.00000914,-0.0000 0274,0.00176841,-0.02536638,0.01448450,0.00003242,0.00000620,0.0000071 4,0.00088853,-0.00247251,-0.00100288,0.00000343,-0.00000633,0.00000261 ,-0.00003545,-0.00001470,0.00003183,-0.00010384,-0.00010713,0.00014297 ,-0.00004949,-0.00047488,-0.00007902,0.00008542,0.00019384,0.00007128, -0.00003450,0.00007588,-0.00009596,-0.00004639,0.00008810,0.00003881,0 .00007995,-0.00005015,-0.00009178,0.00002244,0.00002818,0.00000035,-0. 00000523,0.00001034,0.00000664,0.00000141,-0.00002067,-0.00007317,0.00 001765,0.00013981,0.00012576,0.00000108,-0.00002115,-0.00001986,0.0000 2600,-0.00001260,-0.00000738,-0.00000021,0.00001607,0.00000408,-0.0000 0344,0.00000030,-0.00000053,-0.00000500,0.00000017,-0.00000173,0.00000 570,0.00000231,0.00000088,-0.00175174,0.02070414,0.00654892,-0.0007722 2,0.00705727,0.00000281,-0.00000145,-0.00000908,0.00000704,0.00000104, 0.00000075,-0.00013483,-0.00001322,0.00001609,0.00000934,-0.00001038,0 .00000133,-0.00150908,0.00220610,-0.00437693,0.00000427,0.00000702,-0. 00000472,0.00000163,-0.00000544,0.00000198,-0.00006797,-0.00002209,0.0 0001601,0.00006477,0.00011150,-0.00007577,-0.00034708,0.00020170,0.001 09556,-0.00001942,0.00000292,0.00000479,-0.00000454,-0.00002148,0.0000 0130,0.00029527,-0.00005514,0.00007042,0.00515284,0.00170134,-0.002223 94,-0.00000741,-0.00000134,0.00000735,-0.00000194,-0.00000158,-0.00000 584,-0.01857697,-0.00250506,-0.00675939,-0.00000157,0.00000056,0.00000 058,0.00000239,0.00000174,0.00000010,-0.00001001,0.00000356,0.00000643 ,-0.15117704,0.01506716,-0.23778226,-0.00000611,-0.00000153,0.00000238 ,-0.00039224,-0.00073377,0.00029011,0.00000195,-0.00000623,0.00000215, -0.00026746,0.00019066,-0.00058779,0.00009095,0.00003707,-0.00006940,0 .00018929,-0.00015346,0.00037523,-0.00002904,0.00002250,0.00007632,-0. 00009137,-0.00003392,0.00004055,0.00007787,0.00001497,0.00003047,-0.00 015644,-0.00007484,0.00000043,0.00001793,-0.00001445,-0.00001922,-0.00 001376,0.00000815,0.00000853,0.00000282,0.00001538,0.00005953,-0.00001 244,0.00006602,0.00009844,-0.00000737,0.00000080,-0.00001326,0.0000062 7,-0.00001474,0.00001682,0.00000184,0.00000205,0.00000276,0.00000034,0 .00000096,0.00000084,0.00000024,0.00000049,0.00000019,0.00000091,0.000 00061,0.00000152,0.15953131,-0.01523740,0.24196496,-0.00000090,-0.0000 0839,0.00000615,0.00001411,0.00000953,-0.00001735,-0.00000010,0.000004 20,-0.00000337,0.00001990,-0.00006186,0.00004961,0.00088562,0.00645317 ,0.00197620,-0.00002023,-0.00000277,0.00000351,-0.00011320,0.01189429, -0.01674666,0.00046814,-0.01617294,0.01172530,-0.00000055,-0.00000329, 0.00000112,0.00002709,0.00009905,-0.00021499,-0.00000575,0.00000057,0. 00006064,0.00137787,0.00040111,-0.00054993,-0.00002020,0.00001065,0.00 001727,-0.00001284,0.00001428,-0.00001358,0.00002809,-0.00000148,0.000 01005,-0.00000211,-0.00001363,0.00000190,0.00001043,0.00000860,-0.0000 0675,0.00000688,-0.00000162,0.00000322,-0.00000832,0.00000022,-0.00000 758,0.00000118,0.00001097,0.00000184,0.00007201,0.00218662,0.00595777, -0.00000199,0.00000267,-0.00000674,-0.00000879,-0.00000907,0.00002280, 0.00001313,0.00000270,-0.00000974,-0.04501464,0.00942685,0.00624767,-0 .00000388,-0.00000042,0.00000168,-0.00000613,-0.00000542,0.00000381,0. 00000141,-0.00000072,-0.00000107,0.00000372,-0.00000206,-0.00000253,-0 .00000743,-0.00000100,0.00000147,0.00000256,0.00000242,-0.00000081,0.0 0000448,-0.00001609,0.00000536,-0.00001009,-0.00015744,0.00014307,-0.0 0019063,0.00035271,-0.00007366,-0.00000115,0.00000507,0.00000485,-0.00 000051,-0.00000301,-0.00000212,-0.00000187,0.00000696,0.00000719,-0.00 009122,0.00009414,-0.00007113,0.00001238,-0.00000208,0.00000164,0.0000 0041,-0.00000065,0.,0.00000030,-0.00000962,-0.00000517,0.00089415,-0.0 0062674,0.00044031,-0.00000164,0.00000057,0.00000024,0.04168069,0.0000 0388,0.00000431,-0.00000966,-0.00004623,-0.00001146,-0.00004998,-0.000 01220,0.00000126,-0.00000943,0.00003472,-0.00009644,-0.00016290,0.0054 5633,-0.00106964,0.00055486,0.00000104,-0.00000170,-0.00000866,-0.0033 6792,-0.01463313,0.01473331,-0.00201322,0.00475604,-0.00434623,0.00000 132,0.00000029,-0.00000168,0.00003459,0.00023403,0.00006040,-0.0000208 4,-0.00000209,-0.00001282,-0.00036756,0.00036019,0.00132292,0.00003934 ,-0.00000488,-0.00001665,0.00001047,-0.00000679,0.00001517,-0.00001541 ,-0.00000009,0.00000190,0.00004084,-0.00000964,0.00003290,-0.00001550, -0.00000594,0.00003098,0.00000505,0.00000065,0.00000754,-0.00001537,0. 00000683,-0.00001638,-0.00001688,0.00002147,-0.00001093,0.00284514,0.0 0226138,-0.00011129,0.00000230,-0.00000860,-0.00000248,-0.00001038,-0. 00001360,0.00002448,-0.00001138,-0.00000360,0.00000646,0.01112472,-0.2 0632887,0.15289376,0.00000437,0.00000295,-0.00000071,0.00000718,0.0000 0352,-0.00000201,-0.00000197,-0.00000054,-0.00000022,-0.00000312,-0.00 000048,0.00000145,0.00000526,0.00000095,-0.00000185,-0.00000272,-0.000 00058,0.00000120,0.00000597,0.00000163,0.00000143,-0.00003125,-0.00007 652,0.00007667,0.00025872,-0.00035411,0.00002162,0.00000064,-0.0000007 8,-0.00000067,-0.00000340,-0.00000306,-0.00000149,0.00000005,-0.000005 74,-0.00000745,-0.00010782,0.00008897,0.00018695,0.00001836,-0.0000213 5,0.00000157,-0.00000273,-0.00000216,-0.00000154,-0.00000971,-0.000012 73,-0.00000642,0.00007074,0.00053645,0.00012105,0.00000102,0.00000078, -0.00000017,-0.01389756,0.21439550,0.00000084,0.00000034,-0.00000377,- 0.00000668,-0.00000178,0.00001718,0.00000319,0.00000093,-0.00000040,0. 00003879,0.00002135,-0.00005108,0.00310950,-0.00105081,0.00387067,-0.0 0001024,-0.00000054,-0.00000311,-0.00213868,-0.00509706,0.00388577,-0. 00200881,0.01480434,-0.01410014,-0.00000040,-0.00000127,-0.00000066,-0 .00003307,0.00014895,-0.00004127,-0.00000574,0.00000600,0.00002189,0.0 0013793,0.00024973,0.00081616,0.00001271,0.00000355,0.00000019,-0.0000 0409,0.00000456,-0.00000136,0.00000579,0.00000053,0.00000812,0.0000030 1,-0.00000538,-0.00003336,-0.00001124,-0.00000743,0.00000238,0.0000065 1,-0.00000090,0.00000476,-0.00000850,0.00000192,-0.00000219,0.00000434 ,0.00000300,0.00000125,0.00529889,0.00080085,-0.00188555,0.00000067,-0 .00000391,-0.00000385,-0.00001301,-0.00000176,0.00000544,0.00000065,0. 00000035,-0.00000048,0.00486664,0.15460995,-0.19047073,-0.00000054,0.0 0000064,-0.00000010,0.00000164,-0.00000100,0.00000039,-0.00000022,-0.0 0000050,-0.00000093,-0.00000064,-0.00000092,0.00000072,-0.00000050,-0. 00000043,0.00000004,0.00000023,0.00000101,0.00000012,0.00000480,-0.000 00248,0.00000204,-0.00002695,-0.00005178,0.00009055,0.00007167,-0.0001 6815,0.00008636,0.00000053,0.00000038,0.00000119,-0.00000132,-0.000001 97,-0.00000067,0.00000001,0.00000177,0.00000062,-0.00008995,-0.0000041 0,0.00000443,0.00000495,-0.00000379,0.00000655,-0.00000208,-0.00000369 ,-0.00000122,-0.00000395,-0.00000295,0.00000013,-0.00024296,0.00106393 ,0.00006532,-0.00000032,0.00000111,-0.00000023,-0.00896422,-0.16531543 ,0.19770728,-0.00006890,-0.00008964,0.00017712,0.00001770,-0.00000576, 0.00001236,0.00003015,0.00000505,0.00000723,0.00000372,-0.00004794,0.0 0004612,0.00001649,-0.00002142,0.00000221,0.00033961,0.00001617,0.0001 5181,0.00000728,-0.00000439,-0.00001318,0.00000795,-0.00002405,0.00001 233,-0.00045336,-0.00000452,-0.00009140,0.00000652,0.00006764,-0.00002 961,-0.00004614,-0.00001208,0.00002974,-0.00001818,0.00002391,0.000000 79,-0.00000549,-0.00002757,0.00001256,0.00005609,-0.00002321,-0.000006 04,0.00009419,-0.00002302,0.00013109,-0.00001968,0.00000174,-0.0000116 8,0.00000682,0.00000180,-0.00000985,0.00064228,0.00060010,0.00017237,0 .00000632,0.00000075,0.00000615,0.00000739,0.00000417,0.00000029,-0.00 002092,0.00001978,0.00001090,-0.00108078,-0.00000621,-0.00018355,-0.00 002668,-0.00000507,-0.00000624,0.00614588,0.00917913,-0.02477482,0.000 00701,-0.00000355,-0.00000574,-0.05819008,-0.00497751,0.00344677,-0.00 445851,-0.00092257,-0.00260433,0.00228354,-0.00995441,0.02784535,-0.00 098594,0.00005681,-0.00008852,-0.00403910,-0.00239909,0.00136196,0.000 26895,-0.00050978,0.00128872,-0.00000254,-0.00000096,0.00000658,0.0000 0538,0.00001592,-0.00000254,-0.00000824,0.00000221,0.00000314,-0.00000 221,0.00000153,0.00000045,0.00000678,0.00001535,0.00002377,-0.00000309 ,-0.00000428,-0.00000718,0.00000312,0.00001728,-0.00000454,-0.00000183 ,-0.00000058,-0.00000219,-0.00000010,0.00000056,-0.00000004,0.00000208 ,0.00000055,0.00000112,-0.00000228,0.00000155,0.00000144,-0.00149416,- 0.00030704,0.00087085,0.00000095,-0.00000105,0.00000001,0.05974304,0.0 0007358,-0.00017602,-0.00011103,-0.00000168,-0.00000209,-0.00000360,-0 .00000135,-0.00000070,-0.00000084,0.00000047,-0.00001298,-0.00001033,- 0.00000102,-0.00000538,-0.00000155,-0.00004585,-0.00008789,-0.00006836 ,-0.00000096,-0.00000385,-0.00000502,-0.00000095,-0.00000329,-0.000001 97,-0.00010580,-0.00021300,-0.00006661,-0.00001496,0.00000830,-0.00000 494,-0.00001490,0.00007699,0.00000405,0.00000651,0.00000072,-0.0000000 8,0.00000118,0.00000123,-0.00000287,0.00000847,0.00000030,0.00000324,- 0.00000784,0.00000569,-0.00006709,0.00000042,-0.00000055,0.00000211,-0 .00000066,-0.00000236,0.00000020,0.00047763,-0.00267636,-0.00106910,-0 .00000071,-0.00000161,-0.00000049,-0.00000028,-0.00000171,-0.00000101, 0.00000087,0.00000168,0.00000270,-0.00003772,-0.00002244,0.00027162,0. 00000123,0.00000172,0.00000118,-0.00080529,0.00259722,0.00117775,0.000 00127,-0.00000203,0.00000098,-0.00506669,-0.07149328,0.09557947,-0.000 55137,0.00595352,0.00144922,0.00037739,0.00070090,0.00859886,0.0000010 7,-0.00096103,-0.00053388,-0.00244204,0.00639890,0.00218806,0.00002432 ,0.00039726,0.00051552,0.00000404,0.00000185,0.00000082,0.00000060,0.0 0000140,0.00000377,0.00000088,0.00000125,0.00000068,-0.00000586,0.0000 0276,-0.00000315,0.00000169,0.00000115,0.00000449,-0.00000212,-0.00000 594,0.00000049,0.00000297,0.00000840,0.00000788,-0.00000017,0.00000184 ,0.00000064,-0.00000018,0.00000114,0.00000036,-0.00000054,0.00000096,0 .00000014,0.00000205,0.00000149,0.00000088,-0.00050942,0.00080544,0.00 008016,0.00000080,0.00000023,0.00000070,0.00780856,0.06319705,-0.00022 471,-0.00022600,0.00030317,0.00000314,-0.00000275,0.00000690,0.0000022 4,-0.00000005,0.00000124,-0.00001803,-0.00002051,0.00002153,0.00000399 ,-0.00000396,-0.00000300,-0.00034565,-0.00019655,0.00007691,-0.0000031 3,0.00000012,-0.00000077,-0.00000157,-0.00000575,0.00000661,0.00018373 ,-0.00003569,-0.00005628,0.00001485,0.00002638,-0.00002319,-0.00006536 ,0.00002119,0.00006030,-0.00000373,0.00000493,0.00000247,-0.00000370,- 0.00000880,0.00000576,0.00003322,0.00000218,0.00000029,0.00025503,0.00 003811,-0.00000263,-0.00000448,0.00000236,-0.00000810,0.00000206,0.000 00084,-0.00000288,0.00147392,-0.00058318,-0.00075128,0.00000034,-0.000 00082,0.00000247,0.00000031,-0.00000049,0.00000102,-0.00000487,0.00000 455,0.00000366,0.00048311,0.00000840,-0.00018140,-0.00000168,0.0000005 0,-0.00000193,0.00228762,0.00571254,-0.01194256,0.00000568,-0.00000323 ,-0.00000361,0.00428019,0.09532029,-0.30274981,-0.00354058,0.00147453, 0.00072933,-0.00139688,0.00382456,-0.00813217,-0.00022336,-0.00055393, 0.00034534,0.00165390,0.00222308,0.00219700,-0.00018110,0.00031516,-0. 00031867,-0.00000914,0.00000107,-0.00000551,0.00000231,0.00000316,-0.0 0000415,-0.00000287,0.00000078,0.00000156,-0.00000086,0.00000183,0.000 00144,0.00000037,0.00000523,0.00001150,-0.00000173,-0.00000502,-0.0000 0160,0.00000951,0.00000340,-0.00000367,0.00000126,0.00000044,0.0000002 1,-0.00000048,0.00000053,-0.00000006,0.00000065,0.00000050,0.00000018, -0.00000042,0.00000053,0.00000026,0.00109994,0.00034645,0.00059389,0.0 0000094,-0.00000075,-0.00000010,-0.00651682,-0.10607925,0.32036629,-0. 00013810,-0.00002764,-0.00017628,0.00001328,0.00000002,-0.00000642,0.0 0004431,0.00000802,0.00000906,0.00019245,0.00000381,-0.00004748,0.0000 0841,-0.00002820,0.00001614,-0.00111269,-0.00080017,0.00210078,0.00002 047,-0.00002901,-0.00002696,0.00001951,-0.00003132,0.00000240,-0.00013 174,-0.00006781,0.00023894,-0.00009970,-0.00004029,0.00011485,-0.00001 163,-0.00000853,0.00000497,-0.00002165,0.00003320,-0.00001099,0.000014 27,-0.00000311,-0.00002473,0.00000552,-0.00002379,0.00002236,-0.000322 94,-0.00008841,0.00030330,-0.00001009,-0.00000393,0.00002224,0.0000059 5,-0.00000169,-0.00000854,-0.00088490,0.00026305,0.00019128,0.00001156 ,0.00000459,-0.00000024,0.00001024,0.00000753,-0.00000603,-0.00002194, 0.00002151,0.00001113,0.00007998,0.00007883,-0.00038570,-0.00003940,-0 .00000965,-0.00000823,0.00563381,-0.00008003,0.00086609,-0.00000089,0. 00001183,-0.00001140,0.00101820,-0.00126030,0.00081877,-0.25429946,0.0 0998949,-0.13347281,0.00021216,0.00002358,0.00065263,-0.01709319,0.001 65084,-0.01500568,-0.00201229,-0.00248479,0.00239285,-0.00072492,0.000 03466,-0.00073202,0.00001250,0.00000908,-0.00000056,0.00001047,0.00001 486,0.00001471,0.00000555,-0.00000734,-0.00000505,-0.00002284,-0.00003 899,-0.00002798,0.00001725,0.00001219,-0.00000079,0.00000272,0.0000085 6,-0.00001412,-0.00005241,0.00006899,-0.00000757,-0.00001433,0.0000000 2,-0.00000962,0.00000206,0.00000024,0.00000045,0.00000198,0.00000077,0 .00000155,-0.00000096,0.00000139,0.00000268,-0.00000065,0.00002434,-0. 00004586,0.00000159,-0.00000003,0.00000063,0.00024377,-0.00009768,0.00 029371,0.26857712,-0.00013322,0.00027181,-0.00026986,0.00000965,-0.000 01149,0.00000183,0.00001275,-0.00000004,0.00000320,-0.00006184,-0.0001 4946,0.00005902,0.00000886,-0.00001529,-0.00002202,0.00007625,-0.00028 791,0.00026072,-0.00002855,-0.00001437,-0.00001399,-0.00000740,-0.0000 2038,0.00002973,-0.00000763,-0.00024681,0.00004636,-0.00000670,0.00010 927,-0.00007067,-0.00001415,0.00003805,0.00001204,0.00001845,0.0000285 8,0.00002191,-0.00000622,-0.00003052,0.00000948,0.00002081,-0.00002677 ,0.00004951,-0.00035319,-0.00024571,-0.00001663,-0.00001580,0.00000816 ,-0.00000484,0.00000357,-0.00000646,-0.00000693,0.00064072,-0.00289636 ,-0.00079314,0.00000400,-0.00000597,0.00000370,0.00000014,-0.00000451, -0.00000118,-0.00001672,0.00001612,0.00001698,0.00013981,0.00016930,-0 .00027047,-0.00001196,0.00000266,-0.00000171,0.00909522,0.00364732,0.0 0550006,0.00002825,-0.00002342,-0.00001580,-0.00139955,0.00479129,0.00 376955,0.00916732,-0.04170203,0.01317525,0.00002441,-0.00113508,-0.000 12552,-0.00786706,0.00395373,-0.00489708,-0.00248000,0.00619197,0.0028 2949,-0.00042215,0.00056135,-0.00012052,0.00001684,-0.00000911,-0.0000 0249,0.00000758,0.00001617,-0.00002427,-0.00001194,0.00000332,0.000003 96,-0.00004707,0.00002021,-0.00004142,0.00002781,0.00001352,-0.0000069 1,-0.00001225,-0.00001858,0.00000136,0.00008947,0.00004763,-0.00000722 ,0.00000151,0.00000970,0.00000209,-0.00000127,0.00000347,0.00000073,0. 00000034,0.00000382,0.00000107,0.00000008,0.00000325,0.00000247,0.0000 3536,-0.00008166,-0.00006959,0.00000653,-0.00000344,0.00000074,0.00047 498,0.00011773,0.00030224,-0.00810100,0.03139302,-0.00005754,-0.000056 45,0.00083744,-0.00002633,0.00000421,-0.00001750,-0.00004445,-0.000007 65,-0.00001139,-0.00010719,0.00004585,-0.00009723,-0.00002525,0.000034 86,-0.00001339,-0.00087369,-0.00060662,0.00042565,-0.00002543,0.000006 39,0.00001795,-0.00001687,0.00003960,-0.00001284,0.00009465,0.00002853 ,-0.00026401,0.00006603,-0.00006369,0.00002354,0.00003130,0.00000180,0 .00000876,0.00005782,-0.00002793,0.00000851,0.00000698,0.00002714,-0.0 0001440,-0.00005827,0.00003214,0.00001476,0.00109270,0.00018683,-0.000 18396,0.00002433,0.00000201,0.00001067,-0.00001309,-0.00000774,0.00001 952,-0.00135040,-0.00125302,-0.00056449,-0.00000951,-0.00000293,-0.000 00829,-0.00001148,-0.00000577,-0.00000082,0.00003310,-0.00002921,-0.00 001837,-0.00004917,-0.00001337,0.00008192,0.00003828,0.00000697,0.0000 1043,-0.02524743,0.00121968,-0.01186216,-0.00000595,-0.00000464,0.0000 1135,0.00131859,0.00378764,-0.00406776,-0.13172686,0.01357051,-0.14344 028,0.00076557,-0.00002708,-0.00066332,0.01275268,-0.00031597,0.010768 28,0.00267665,0.00280864,0.00063452,0.00056913,0.00008541,0.00062593,- 0.00003004,-0.00001441,-0.00001550,-0.00000548,-0.00002564,-0.00002318 ,-0.00000055,-0.00000115,-0.00000450,0.00000677,0.00000153,0.00003298, -0.00001645,-0.00002003,-0.00002306,0.00000695,0.00000610,0.00000710,0 .00002138,-0.00002907,0.00003371,0.00000357,0.00000258,0.00000821,-0.0 0000082,-0.00000012,-0.00000013,-0.00000500,0.00000009,-0.00000134,0.0 0000325,-0.00000126,-0.00000146,-0.00002350,-0.00005669,0.00008757,-0. 00000090,0.00000203,0.00000100,-0.00128986,0.00006720,-0.00066646,0.14 162902,-0.01747115,0.14807204,-0.00012803,-0.00003930,0.00005217,-0.00 000827,0.00000231,-0.00000085,-0.00001645,-0.00000280,-0.00000336,-0.0 0001589,0.00002097,-0.00001276,-0.00000767,0.00001299,-0.00000311,-0.0 0049260,-0.00009151,0.00022308,-0.00000605,0.00000475,0.00000992,-0.00 000552,0.00001336,-0.00000309,0.00020410,0.00001819,-0.00017670,0.0000 1305,-0.00002561,0.00000442,0.00000125,-0.00001790,0.00003542,0.000008 51,-0.00001279,0.00000104,0.00000095,0.00001179,-0.00000216,-0.0000164 9,0.00001262,0.00000006,-0.00006669,0.00000300,-0.00008199,0.00000884, 0.00000008,-0.00000043,-0.00000263,-0.00000042,0.00000429,-0.00016130, 0.00030233,-0.00111625,-0.00000325,-0.00000070,-0.00000173,-0.00000426 ,-0.00000201,0.00000104,0.00001056,-0.00001029,-0.00000586,0.00001082, -0.00001138,-0.00000880,0.00001471,0.00000285,0.00000204,-0.00252191,- 0.00268816,0.00286793,-0.00000170,0.00000047,0.00000170,-0.01733463,0. 00218616,-0.01630538,0.00006203,-0.00008832,0.00079488,-0.25387720,0.0 0970378,-0.13161847,0.00134367,-0.00102856,0.00072037,0.00498844,-0.00 103364,0.00395953,0.00059051,0.00051479,0.00058878,-0.00001334,-0.0000 0187,-0.00000838,-0.00000190,-0.00000942,-0.00000221,0.00000258,-0.000 00114,-0.00000150,0.00000304,-0.00000071,0.00000275,-0.00000468,-0.000 00621,-0.00000863,0.00000151,0.00000171,0.00000301,0.00000364,-0.00001 290,-0.00000056,0.00000215,-0.00000011,0.00000142,-0.00000023,-0.00000 043,-0.00000019,-0.00000073,-0.00000038,-0.00000065,0.00000031,-0.0000 0113,-0.00000115,-0.00001248,0.00000350,-0.00000622,-0.00000056,0.0000 0013,-0.00000039,0.00087504,0.00077052,0.00036925,-0.00005269,0.000147 56,-0.00003867,0.26637132,-0.00002165,0.00000544,0.00004240,-0.0000015 5,-0.00000131,-0.00000173,-0.00000300,-0.00000092,-0.00000074,-0.00000 247,-0.00000379,-0.00000346,-0.00000066,-0.00000132,-0.00000070,-0.000 11905,-0.00030660,0.00002013,-0.00000207,-0.00000217,-0.00000171,-0.00 000092,-0.00000163,-0.00000016,-0.00024219,0.00039274,0.00013708,-0.00 000557,-0.00000169,0.00000299,-0.00000909,0.00002213,0.00001091,0.0000 0279,0.00000259,-0.00000006,-0.00000034,0.00000166,-0.00000267,0.00000 086,0.00000565,0.00000320,0.00001301,-0.00000099,-0.00007564,0.0000017 2,0.00000025,0.00000102,-0.00000046,-0.00000098,0.00000129,-0.00012830 ,0.00027091,-0.00038487,-0.00000081,-0.00000013,-0.00000070,-0.0000008 3,-0.00000068,-0.00000012,-0.00000012,0.00000055,-0.00000009,0.0000182 7,0.00000432,-0.00000348,0.00000271,0.00000044,0.00000026,-0.00271282, 0.00633020,0.00305747,0.00000090,-0.00000016,-0.00000051,-0.00763123,0 .00439068,-0.00502964,-0.00010191,-0.00108449,-0.00007723,0.00927026,- 0.04080068,0.01509637,-0.00126786,0.00465772,0.00364743,0.00887632,0.0 0255095,0.00554459,0.00115537,-0.00311097,-0.00132988,-0.00000361,0.00 000193,0.00000029,0.00000007,-0.00000046,0.00000004,0.00000142,0.00000 088,-0.00000029,-0.00000017,0.00000073,-0.00000001,-0.00000091,-0.0000 0116,-0.00000098,0.00000042,-0.00000169,0.00000106,0.00000055,0.000003 93,0.00000235,0.00000008,0.00000101,0.00000051,-0.00000018,0.00000073, 0.00000015,-0.00000043,0.00000044,-0.00000002,0.00000089,0.00000064,0. 00000042,0.00000208,-0.00000322,0.00000709,0.00000080,0.00000028,0.000 00063,0.00090637,-0.00375436,-0.00164935,0.00014847,-0.00074665,-0.000 29512,-0.00854492,0.03074780,0.00000989,0.00001398,-0.00003797,-0.0000 0116,-0.00000054,-0.00000204,-0.00000379,-0.00000080,-0.00000089,-0.00 000447,-0.00000532,0.00000350,-0.00000063,0.00000093,-0.00000158,0.000 28056,-0.00002596,-0.00008515,-0.00000235,-0.00000002,0.00000025,-0.00 000150,0.00000067,0.00000030,0.00057948,0.00026995,-0.00001169,-0.0000 0115,0.00000448,-0.00000388,0.00000990,0.00001591,-0.00001549,0.000001 33,-0.00000050,0.00000123,-0.00000082,-0.00000006,-0.00000010,-0.00000 009,0.00000098,-0.00000101,0.00002071,-0.00001047,0.00006767,0.0000013 3,0.00000025,0.00000146,0.00000038,-0.00000028,0.00000021,0.00023854,- 0.00009043,0.00057400,-0.00000109,-0.00000035,-0.00000064,-0.00000058, -0.00000031,0.00000055,0.00000063,-0.00000114,0.00000056,-0.00001984,0 .00001464,-0.00000496,0.00000383,0.00000071,0.00000096,0.00248805,0.00 299863,0.00029908,0.00000156,-0.00000141,-0.00000029,0.01220773,-0.000 36723,0.01071368,0.00068792,-0.00013514,-0.00035255,-0.13041387,0.0151 1845,-0.14269671,0.00165785,0.00379756,-0.00403876,-0.02480800,0.00098 111,-0.01165146,-0.00120971,-0.00164968,0.00035294,0.00000650,0.000001 15,0.00000423,-0.00000020,0.,-0.00000040,0.00000108,0.00000073,0.00000 036,0.00000005,0.00000100,-0.00000048,-0.00000045,-0.00000010,0.000000 03,-0.00000003,-0.00000043,0.00000102,0.00000347,0.00000094,-0.0000001 7,0.00000070,0.00000028,0.00000028,0.00000006,0.00000022,0.00000014,-0 .00000004,0.00000018,-0.00000012,0.00000058,0.00000023,0.00000022,0.00 000938,-0.00000058,-0.00000902,0.00000046,-0.00000016,0.00000007,-0.00 004022,-0.00166543,0.00028775,-0.00000724,-0.00029271,-0.00002564,0.13 957906,-0.01909153,0.14713614,-0.00009402,-0.00001976,0.00007180,-0.00 000600,0.00000459,-0.00001294,0.00000301,0.00000111,-0.00000089,0.0000 2606,0.00004126,-0.00005208,-0.00000582,0.00000087,0.00000368,-0.00002 534,0.00001319,-0.00007905,0.00000844,-0.00000074,-0.00000217,0.000004 77,0.00000689,-0.00001359,-0.00018662,-0.00021165,0.00027316,-0.000019 06,-0.00004593,0.00004213,0.00001890,0.00000115,0.00000663,0.00000573, -0.00000690,-0.00000292,0.00000772,0.00001439,-0.00001245,-0.00002315, 0.00000419,0.00000743,-0.00002345,-0.00001424,0.00001989,0.00000553,-0 .00000325,0.00001664,-0.00000515,-0.00000179,0.00000610,0.00063987,-0. 00027021,0.00119744,0.00000114,0.00000045,-0.00000401,0.00000010,0.000 00009,-0.00000417,0.00000677,-0.00000467,-0.00000622,-0.00038106,-0.00 006861,0.00005581,-0.00000478,-0.00000149,0.00000208,-0.00436454,-0.00 248808,0.00128515,-0.00001229,0.00000848,0.00000832,-0.00091839,0.0000 3177,-0.00000085,0.00308130,-0.00943852,0.02681679,-0.00431696,-0.0009 1888,-0.00255925,-0.05867116,-0.00724976,0.01070815,0.00399198,0.00890 299,-0.02549780,0.00122491,0.00111216,-0.00073543,-0.00000312,0.000000 12,-0.00000629,-0.00000187,-0.00000699,0.00000611,0.00000524,-0.000003 06,-0.00000318,-0.00000020,-0.00000453,0.00000035,-0.00000165,-0.00000 565,-0.00000891,0.00000134,0.00000422,0.00000099,-0.00002281,-0.000006 64,0.00001292,-0.00000349,-0.00000025,-0.00000008,0.00000039,-0.000000 37,0.00000006,-0.00000172,-0.00000054,0.00000008,0.00000060,-0.0000006 0,-0.00000026,0.00000928,-0.00000441,0.00000406,-0.00000237,0.00000203 ,0.00000053,0.00010012,0.00014953,0.00008990,0.00090428,0.00094737,-0. 00013856,0.00024015,0.00039977,-0.00127382,0.05880741,-0.00007890,0.00 000676,0.00002792,-0.00000477,-0.00000089,-0.00000629,-0.00000676,-0.0 0000163,-0.00000210,-0.00000686,-0.00000542,-0.00001333,-0.00000370,0. 00000031,-0.00000387,-0.00007653,0.00002746,-0.00000684,-0.00000710,-0 .00000444,-0.00000078,-0.00000335,-0.00000081,0.00000260,0.00003442,0. 00046471,0.00011097,0.00000049,-0.00000475,0.00000551,0.00000817,0.000 00644,0.00000290,0.00000704,0.00000113,0.00000098,0.00000121,0.0000013 5,-0.00000401,-0.00001327,0.00000261,0.00000517,0.00000398,-0.00000614 ,0.00003578,0.00000437,0.00000006,0.00000567,-0.00000142,-0.00000183,0 .00000314,0.00023672,-0.00011371,0.00035813,-0.00000222,-0.00000155,-0 .00000216,-0.00000145,-0.00000241,-0.00000102,0.00000131,-0.00000071,0 .00000090,-0.00005040,-0.00016326,-0.00004511,0.00000588,0.00000245,0. 00000239,-0.00248860,0.00653946,0.00225559,0.00000413,-0.00000097,-0.0 0000426,-0.00004766,-0.00087035,-0.00053541,0.00032771,0.00148598,0.00 813560,-0.00064874,0.00568361,0.00147134,-0.00670077,-0.07136101,0.094 61723,-0.00101269,0.00286748,0.00049915,0.00051820,-0.00331394,-0.0013 7876,-0.00000120,-0.00000106,-0.00000297,-0.00000230,-0.00000126,0.000 00128,0.00000297,0.,-0.00000070,-0.00000157,0.00000452,0.00000004,-0.0 0000079,-0.00000302,-0.00000540,-0.00000042,-0.00000271,0.00000407,0.0 0000546,0.00001037,0.00000222,-0.00000006,0.00000291,0.00000156,-0.000 00022,0.00000084,0.00000028,-0.00000107,0.00000104,-0.00000005,0.00000 136,0.00000073,0.00000068,-0.00000029,0.00001168,-0.00000207,0.0000023 5,0.00000027,0.00000077,0.00015379,-0.00086026,-0.00026978,0.00081384, -0.00373945,-0.00163098,-0.00010121,0.00043148,0.00011757,0.00913091,0 .06290792,0.00008123,0.00002519,-0.00002529,0.00000662,-0.00000353,0.0 0000630,0.00000906,0.00000120,0.00000237,-0.00000085,-0.00002889,0.000 02116,0.00000706,-0.00000886,-0.00000011,0.00006772,0.00003472,0.00000 124,-0.00000314,-0.00000515,-0.00000658,0.00000093,-0.00001263,0.00000 964,-0.00047142,-0.00001869,0.00032345,0.00000025,0.00002968,-0.000014 99,-0.00001480,0.00000196,-0.00000539,-0.00000537,0.00001303,-0.000000 30,-0.00000313,-0.00001147,0.00000543,0.00001637,-0.00000805,-0.000001 38,0.00000677,0.00000806,-0.00002927,-0.00000674,0.00000089,-0.0000076 3,0.00000270,0.00000063,-0.00000413,-0.00038608,0.00003767,-0.00041477 ,0.00000155,0.00000019,0.00000262,0.00000271,0.00000050,0.00000054,-0. 00000959,0.00000955,0.00000635,0.00013471,-0.00002481,-0.00000132,-0.0 0000776,-0.00000101,-0.00000221,0.00141549,0.00223842,0.00192057,0.000 00767,-0.00000382,-0.00000686,0.00013898,-0.00050902,0.00047127,-0.001 42901,0.00341635,-0.00637729,-0.00344300,0.00130842,0.00084911,0.00927 108,0.09437236,-0.30759654,0.00319823,0.00538900,-0.01088553,0.0010419 6,-0.00108397,-0.00021081,0.00000248,0.00000020,0.00000318,0.00000225, 0.00000810,-0.00000282,-0.00000442,0.00000130,0.00000165,-0.00000137,0 .00000198,-0.00000076,0.00000332,0.00000522,0.00000759,-0.00000138,-0. 00000320,-0.00000243,0.00000810,0.00001492,-0.00000163,-0.00000031,0.0 0000088,-0.00000030,-0.00000025,0.00000065,0.00000004,0.00000079,0.000 00069,0.00000048,-0.00000041,0.00000104,0.00000088,-0.00000416,0.00000 546,0.00000418,0.00000224,-0.00000071,0.00000058,0.00006511,-0.0002665 6,-0.00016725,0.00033175,-0.00155735,0.00025965,0.00018734,0.00037303, -0.00050559,-0.01022128,-0.10375355,0.32237290\\-0.00000784,0.00000091 ,-0.00000963,0.00000051,0.00000169,-0.00000359,-0.00000223,-0.00000046 ,0.00000026,0.00000982,-0.00000976,-0.00000502,0.00000391,-0.00000573, 0.00000873,0.00000691,-0.00000408,0.00000048,-0.00000018,-0.00000200,- 0.00000551,0.00000887,0.00000294,-0.00000388,-0.00001036,0.00000771,0. 00000358,0.00000122,-0.00000134,0.00000791,-0.00000378,0.00000285,-0.0 0000698,0.00000388,0.00000337,0.00000310,-0.00000263,0.00000300,-0.000 02086,0.00000138,-0.00000296,-0.00000672,0.00000227,-0.00000008,0.0000 1857,-0.00000607,-0.00000375,0.00001452,0.00000414,-0.00000071,0.00000 535,-0.00001329,-0.00000125,-0.00000590,0.00000576,-0.00000013,0.00000 707,-0.00000957,-0.00000263,0.00000330,-0.00000123,0.00000171,-0.00001 338,0.00000566,0.00000153,0.00000592,0.00000845,0.00000650,-0.00001155 ,0.00000636,0.00000188,0.00000048,-0.00001297,0.00000470,0.00001500,0. 00000555,-0.00000153,-0.00000243,-0.00000183,0.00000399,-0.00000967,-0 .00000788,-0.00000216,0.00000605,-0.00000016,-0.00000269,0.00000944,-0 .00000407,0.00001065,-0.00000661,0.00001435,-0.00002021,-0.00000163,-0 .00000004,0.00000007,0.00000170,0.00000089,-0.00000268,-0.00000016,-0. 00000259,0.00000068,0.00000053,-0.00000040,0.00000199,0.00000167,0.000 00051,0.00000069,0.00000081,-0.00000186,0.00000093,0.00000093,-0.00000 529,0.00000468,-0.00000255,0.00000374,0.00000061,0.00000180,-0.0000011 9,0.00000046,-0.00000128,-0.00000084,0.00000019,-0.00000014,-0.0000016 6,0.00000300,-0.00000089,0.00000188,0.00000134,-0.00000067,0.00000093, 0.00000008,0.00000008,-0.00000126,-0.00000256,0.00000118,0.00000031,-0 .00000186,0.00000183,0.00000221,-0.00000023,0.00000086,-0.00000030,0.0 0000067,-0.00000209\\\@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 1 days 3 hours 15 minutes 24.8 seconds. Elapsed time: 0 days 6 hours 49 minutes 11.9 seconds. File lengths (MBytes): RWF= 2765 Int= 0 D2E= 0 Chk= 68 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 23 07:36:42 2023.