Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_acetonitrile.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-97451.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= 97453. 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 20-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=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 = 0.02222 SCF Done: E(RB3LYP) = -1795.82503684 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89697 -24.71133 -24.70811 -19.13505 -14.42210 Alpha occ. eigenvalues -- -14.36181 -14.32876 -14.32818 -14.32626 -10.28467 Alpha occ. eigenvalues -- -10.28098 -10.27288 -10.25717 -10.25487 -10.23924 Alpha occ. eigenvalues -- -10.23785 -10.22996 -10.22961 -10.22845 -10.21792 Alpha occ. eigenvalues -- -10.21520 -10.21130 -10.20794 -10.20618 -10.20552 Alpha occ. eigenvalues -- -10.20218 -10.20052 -10.19832 -10.19547 -10.19449 Alpha occ. eigenvalues -- -10.16853 -7.98310 -5.94569 -5.94207 -5.93949 Alpha occ. eigenvalues -- -1.24827 -1.24779 -1.10512 -1.05039 -0.98621 Alpha occ. eigenvalues -- -0.93128 -0.92918 -0.89293 -0.89017 -0.86669 Alpha occ. eigenvalues -- -0.83518 -0.81590 -0.81023 -0.78460 -0.77800 Alpha occ. eigenvalues -- -0.77560 -0.75741 -0.73934 -0.68493 -0.66915 Alpha occ. eigenvalues -- -0.65269 -0.65050 -0.65028 -0.63874 -0.62077 Alpha occ. eigenvalues -- -0.61464 -0.60012 -0.58258 -0.57211 -0.55947 Alpha occ. eigenvalues -- -0.55381 -0.54746 -0.53588 -0.52786 -0.51237 Alpha occ. eigenvalues -- -0.51010 -0.49916 -0.49197 -0.48821 -0.48464 Alpha occ. eigenvalues -- -0.47749 -0.47028 -0.46425 -0.46060 -0.45331 Alpha occ. eigenvalues -- -0.45122 -0.44781 -0.44555 -0.44193 -0.43731 Alpha occ. eigenvalues -- -0.42579 -0.41609 -0.41402 -0.40772 -0.40095 Alpha occ. eigenvalues -- -0.39265 -0.39025 -0.38406 -0.38201 -0.37867 Alpha occ. eigenvalues -- -0.37672 -0.37401 -0.37123 -0.36612 -0.36069 Alpha occ. eigenvalues -- -0.35234 -0.34125 -0.31868 -0.30929 -0.30720 Alpha occ. eigenvalues -- -0.30560 -0.29578 -0.28955 -0.28601 -0.28222 Alpha occ. eigenvalues -- -0.27820 -0.26615 -0.24059 Alpha virt. eigenvalues -- -0.07928 -0.04746 -0.03708 -0.03194 -0.02567 Alpha virt. eigenvalues -- -0.02419 -0.01093 -0.00936 -0.00035 0.00342 Alpha virt. eigenvalues -- 0.00738 0.00768 0.01169 0.01361 0.01435 Alpha virt. eigenvalues -- 0.01720 0.02249 0.02427 0.02550 0.02687 Alpha virt. eigenvalues -- 0.03268 0.03335 0.03969 0.04394 0.04568 Alpha virt. eigenvalues -- 0.04775 0.05013 0.05105 0.05390 0.05977 Alpha virt. eigenvalues -- 0.06393 0.06705 0.06794 0.07386 0.07511 Alpha virt. eigenvalues -- 0.07637 0.07771 0.08186 0.08540 0.08893 Alpha virt. eigenvalues -- 0.09185 0.09339 0.09517 0.09858 0.10442 Alpha virt. eigenvalues -- 0.10523 0.10562 0.10847 0.11183 0.11334 Alpha virt. eigenvalues -- 0.11529 0.11765 0.11851 0.12024 0.12240 Alpha virt. eigenvalues -- 0.12545 0.12574 0.12652 0.12767 0.12894 Alpha virt. eigenvalues -- 0.13008 0.13252 0.13360 0.13638 0.13842 Alpha virt. eigenvalues -- 0.13919 0.14096 0.14420 0.14456 0.14671 Alpha virt. eigenvalues -- 0.14982 0.15232 0.15413 0.15680 0.15926 Alpha virt. eigenvalues -- 0.16099 0.16273 0.16468 0.16657 0.16813 Alpha virt. eigenvalues -- 0.16938 0.17272 0.17481 0.17678 0.17753 Alpha virt. eigenvalues -- 0.18016 0.18204 0.18423 0.18750 0.19057 Alpha virt. eigenvalues -- 0.19185 0.19382 0.19563 0.19798 0.19866 Alpha virt. eigenvalues -- 0.20500 0.20636 0.20869 0.21030 0.21392 Alpha virt. eigenvalues -- 0.21548 0.21593 0.22296 0.22487 0.22664 Alpha virt. eigenvalues -- 0.22871 0.22936 0.23213 0.23367 0.23677 Alpha virt. eigenvalues -- 0.23986 0.24059 0.24184 0.24470 0.24547 Alpha virt. eigenvalues -- 0.24811 0.25178 0.25612 0.25777 0.25830 Alpha virt. eigenvalues -- 0.26067 0.26363 0.26444 0.26496 0.26806 Alpha virt. eigenvalues -- 0.27147 0.27239 0.27596 0.27764 0.28034 Alpha virt. eigenvalues -- 0.28105 0.28242 0.28472 0.28851 0.29092 Alpha virt. eigenvalues -- 0.29307 0.29708 0.29761 0.30002 0.30434 Alpha virt. eigenvalues -- 0.30721 0.30972 0.31135 0.31283 0.31427 Alpha virt. eigenvalues -- 0.31876 0.32320 0.32691 0.32844 0.33193 Alpha virt. eigenvalues -- 0.33326 0.33617 0.33847 0.34383 0.34551 Alpha virt. eigenvalues -- 0.34800 0.35028 0.35359 0.35974 0.35991 Alpha virt. eigenvalues -- 0.36312 0.36653 0.36744 0.36912 0.37725 Alpha virt. eigenvalues -- 0.38287 0.38345 0.38753 0.39088 0.39470 Alpha virt. eigenvalues -- 0.40071 0.40243 0.40629 0.41003 0.41342 Alpha virt. eigenvalues -- 0.41650 0.41802 0.41996 0.42711 0.43301 Alpha virt. eigenvalues -- 0.43620 0.44061 0.44109 0.44351 0.45001 Alpha virt. eigenvalues -- 0.45130 0.45833 0.46845 0.46919 0.47494 Alpha virt. eigenvalues -- 0.47660 0.48188 0.48465 0.49544 0.50087 Alpha virt. eigenvalues -- 0.50762 0.51013 0.51544 0.52778 0.53948 Alpha virt. eigenvalues -- 0.54192 0.54409 0.55375 0.55810 0.56062 Alpha virt. eigenvalues -- 0.56810 0.57083 0.57593 0.58223 0.58500 Alpha virt. eigenvalues -- 0.58739 0.59165 0.59668 0.60004 0.60231 Alpha virt. eigenvalues -- 0.60519 0.60909 0.61809 0.62141 0.62667 Alpha virt. eigenvalues -- 0.63115 0.63398 0.63693 0.63970 0.64243 Alpha virt. eigenvalues -- 0.64516 0.64805 0.65622 0.65776 0.65983 Alpha virt. eigenvalues -- 0.66667 0.67274 0.67912 0.68347 0.68946 Alpha virt. eigenvalues -- 0.69199 0.69432 0.69941 0.70376 0.70530 Alpha virt. eigenvalues -- 0.70975 0.71465 0.72007 0.72482 0.72702 Alpha virt. eigenvalues -- 0.73005 0.73366 0.74148 0.74449 0.75104 Alpha virt. eigenvalues -- 0.75780 0.76058 0.76620 0.76909 0.77076 Alpha virt. eigenvalues -- 0.77412 0.77607 0.78255 0.78640 0.78889 Alpha virt. eigenvalues -- 0.79685 0.80253 0.80599 0.80848 0.81668 Alpha virt. eigenvalues -- 0.82415 0.82457 0.83179 0.83680 0.84542 Alpha virt. eigenvalues -- 0.84689 0.86285 0.86454 0.87380 0.87646 Alpha virt. eigenvalues -- 0.87930 0.88333 0.88581 0.89247 0.89461 Alpha virt. eigenvalues -- 0.89852 0.90139 0.90235 0.90881 0.91434 Alpha virt. eigenvalues -- 0.92132 0.92240 0.92748 0.93336 0.93941 Alpha virt. eigenvalues -- 0.94278 0.94709 0.95055 0.95497 0.95669 Alpha virt. eigenvalues -- 0.96643 0.97040 0.97661 0.97783 0.97984 Alpha virt. eigenvalues -- 0.98766 0.99319 0.99578 1.00601 1.01159 Alpha virt. eigenvalues -- 1.01551 1.01690 1.02537 1.03277 1.03483 Alpha virt. eigenvalues -- 1.04057 1.04900 1.05410 1.05961 1.06041 Alpha virt. eigenvalues -- 1.06414 1.06802 1.07077 1.08158 1.08882 Alpha virt. eigenvalues -- 1.09328 1.10486 1.10716 1.11852 1.12814 Alpha virt. eigenvalues -- 1.13227 1.14115 1.14775 1.16006 1.16456 Alpha virt. eigenvalues -- 1.17726 1.18091 1.18524 1.19483 1.20883 Alpha virt. eigenvalues -- 1.21723 1.23687 1.24053 1.25446 1.27285 Alpha virt. eigenvalues -- 1.27435 1.28272 1.29559 1.29601 1.30378 Alpha virt. eigenvalues -- 1.30727 1.31855 1.32587 1.33724 1.34879 Alpha virt. eigenvalues -- 1.35357 1.36772 1.37664 1.37941 1.39246 Alpha virt. eigenvalues -- 1.39895 1.41745 1.43199 1.44094 1.44224 Alpha virt. eigenvalues -- 1.45016 1.45870 1.46798 1.47688 1.48793 Alpha virt. eigenvalues -- 1.49453 1.49786 1.50409 1.50598 1.51025 Alpha virt. eigenvalues -- 1.51608 1.51973 1.52210 1.52586 1.53150 Alpha virt. eigenvalues -- 1.54192 1.55012 1.55295 1.55555 1.56068 Alpha virt. eigenvalues -- 1.56868 1.57546 1.58321 1.59352 1.59785 Alpha virt. eigenvalues -- 1.60148 1.60748 1.61082 1.61621 1.61923 Alpha virt. eigenvalues -- 1.62888 1.63702 1.65000 1.65486 1.66822 Alpha virt. eigenvalues -- 1.67244 1.67978 1.68077 1.68428 1.68882 Alpha virt. eigenvalues -- 1.69640 1.69941 1.71073 1.72009 1.72469 Alpha virt. eigenvalues -- 1.73263 1.73954 1.74206 1.74731 1.75222 Alpha virt. eigenvalues -- 1.75668 1.76180 1.76382 1.77716 1.78520 Alpha virt. eigenvalues -- 1.78919 1.79537 1.80205 1.81533 1.82319 Alpha virt. eigenvalues -- 1.83109 1.83775 1.84837 1.86206 1.87951 Alpha virt. eigenvalues -- 1.88311 1.89184 1.89308 1.90413 1.90781 Alpha virt. eigenvalues -- 1.91412 1.92327 1.93089 1.93580 1.94273 Alpha virt. eigenvalues -- 1.95148 1.95588 1.95937 1.96245 1.97161 Alpha virt. eigenvalues -- 1.97359 1.98205 1.98763 1.99342 1.99523 Alpha virt. eigenvalues -- 2.00161 2.01346 2.01708 2.03170 2.04934 Alpha virt. eigenvalues -- 2.05191 2.06306 2.07125 2.07933 2.08101 Alpha virt. eigenvalues -- 2.09044 2.09343 2.09737 2.10454 2.11574 Alpha virt. eigenvalues -- 2.12163 2.12703 2.13945 2.14379 2.15581 Alpha virt. eigenvalues -- 2.16563 2.17302 2.19656 2.21031 2.21292 Alpha virt. eigenvalues -- 2.22649 2.23974 2.25079 2.27314 2.28159 Alpha virt. eigenvalues -- 2.28876 2.31040 2.31794 2.32291 2.33730 Alpha virt. eigenvalues -- 2.34442 2.35330 2.35343 2.36406 2.38296 Alpha virt. eigenvalues -- 2.39959 2.41329 2.43542 2.43584 2.44759 Alpha virt. eigenvalues -- 2.45004 2.45878 2.46295 2.47033 2.47497 Alpha virt. eigenvalues -- 2.49536 2.51883 2.52989 2.55061 2.55918 Alpha virt. eigenvalues -- 2.58361 2.59463 2.60112 2.60259 2.61126 Alpha virt. eigenvalues -- 2.62310 2.62772 2.63187 2.63628 2.64186 Alpha virt. eigenvalues -- 2.65760 2.66361 2.67092 2.68716 2.69331 Alpha virt. eigenvalues -- 2.70078 2.71169 2.71285 2.71550 2.72431 Alpha virt. eigenvalues -- 2.72845 2.73892 2.74465 2.75375 2.76003 Alpha virt. eigenvalues -- 2.76519 2.76907 2.77935 2.79139 2.79373 Alpha virt. eigenvalues -- 2.80000 2.80635 2.81203 2.81919 2.82500 Alpha virt. eigenvalues -- 2.82812 2.84402 2.84580 2.85208 2.86330 Alpha virt. eigenvalues -- 2.86575 2.87332 2.88920 2.89788 2.90641 Alpha virt. eigenvalues -- 2.91336 2.91598 2.92639 2.93489 2.95456 Alpha virt. eigenvalues -- 2.95728 2.96272 2.97655 2.98097 2.98327 Alpha virt. eigenvalues -- 2.99061 3.01562 3.02836 3.03910 3.05587 Alpha virt. eigenvalues -- 3.06387 3.07841 3.08381 3.09096 3.10390 Alpha virt. eigenvalues -- 3.11674 3.13122 3.14222 3.14441 3.15108 Alpha virt. eigenvalues -- 3.17228 3.18952 3.19659 3.20347 3.20747 Alpha virt. eigenvalues -- 3.22745 3.25640 3.26251 3.27692 3.29874 Alpha virt. eigenvalues -- 3.33390 3.35510 3.37439 3.39346 3.43117 Alpha virt. eigenvalues -- 3.43401 3.47458 3.50210 3.52198 3.53877 Alpha virt. eigenvalues -- 3.54866 3.56227 3.57495 3.58003 3.61315 Alpha virt. eigenvalues -- 3.63607 3.67447 3.68868 3.71107 3.74493 Alpha virt. eigenvalues -- 3.77208 3.78160 3.79058 3.81772 3.82264 Alpha virt. eigenvalues -- 3.83263 3.84463 3.84999 3.89236 3.91064 Alpha virt. eigenvalues -- 3.92096 3.92685 3.93888 3.95230 3.97130 Alpha virt. eigenvalues -- 3.97223 3.99057 4.00649 4.01596 4.03360 Alpha virt. eigenvalues -- 4.05040 4.06257 4.07996 4.10404 4.11473 Alpha virt. eigenvalues -- 4.12696 4.15538 4.16590 4.19330 4.20625 Alpha virt. eigenvalues -- 4.24338 4.28069 4.33580 4.46942 4.47802 Alpha virt. eigenvalues -- 4.58971 4.60875 4.66496 4.80585 4.81685 Alpha virt. eigenvalues -- 4.82694 4.86097 4.87659 5.08030 5.09716 Alpha virt. eigenvalues -- 5.24092 5.42629 5.50115 5.72221 6.32096 Alpha virt. eigenvalues -- 6.39421 6.43082 6.52028 6.71091 6.80060 Alpha virt. eigenvalues -- 8.06637 17.31560 17.51674 17.54746 23.55743 Alpha virt. eigenvalues -- 23.58794 23.75923 23.77472 23.85955 23.87139 Alpha virt. eigenvalues -- 23.89123 23.90121 23.92556 23.93246 23.94144 Alpha virt. eigenvalues -- 23.94300 23.97535 24.00916 24.01220 24.06075 Alpha virt. eigenvalues -- 24.08618 24.08706 24.09673 24.16332 24.17005 Alpha virt. eigenvalues -- 24.44902 35.48134 35.52777 35.66427 35.68008 Alpha virt. eigenvalues -- 35.88264 50.00767 66.78762 66.82949 189.25547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.801691 -0.006151 0.000018 0.002998 -0.060804 0.471970 2 F -0.006151 8.989122 -0.000836 0.000183 0.012553 -0.000257 3 F 0.000018 -0.000836 9.166054 -0.000001 -0.000015 0.000000 4 O 0.002998 0.000183 -0.000001 7.870941 0.034369 0.011432 5 N -0.060804 0.012553 -0.000015 0.034369 7.884413 -0.019384 6 N 0.471970 -0.000257 0.000000 0.011432 -0.019384 7.097694 7 N -0.013336 -0.004057 -0.000069 0.068178 0.212844 -0.003007 8 N 0.000030 0.000183 0.000035 -0.000444 0.033889 -0.000505 9 N 0.000022 -0.000000 0.000000 -0.000000 -0.000000 -0.000009 10 C -0.576008 -0.076925 0.002386 0.629841 -0.734742 -0.214001 11 C 0.286006 -0.055283 0.001455 -0.091674 -0.158652 -0.310763 12 C 0.502827 -0.104858 0.000949 -0.212964 -1.272668 0.095746 13 C -0.155560 -0.361677 -0.000958 -0.407372 0.002897 -0.064366 14 C 0.043480 0.006030 -0.000261 -0.034818 -0.064660 0.202733 15 C -3.716737 0.001787 -0.000020 -0.156948 0.052669 -0.676470 16 C -0.119302 0.723687 -0.026016 -0.043753 0.653525 -0.047100 17 C 0.058833 0.060798 -0.059523 0.105707 0.404605 0.007416 18 C 3.816630 0.005102 0.000000 -0.032878 0.004294 0.760046 19 C -0.077457 -0.085732 -0.224937 0.071377 0.040433 -0.005657 20 C 0.024333 0.000506 -0.218023 0.138246 -0.075792 0.005241 21 C 0.003067 -0.004185 -0.000673 -0.011745 -0.018437 0.007238 22 C -4.401284 -0.001584 -0.000001 -0.005821 -0.001512 -0.609464 23 C -0.009803 0.058314 0.578939 0.005155 0.114343 -0.001751 24 C 0.296024 0.000397 0.000000 -0.006346 -0.005673 -0.426035 25 C -0.001588 -0.000265 0.000101 0.004108 -0.190256 0.001943 26 C -0.626182 0.000088 -0.000000 -0.001695 -0.001497 -0.290420 27 C 0.907360 -0.000188 0.000000 0.003843 0.006611 0.592524 28 C -0.224065 0.000004 -0.000000 -0.000365 -0.000381 -0.066768 29 C 0.226444 -0.000018 -0.000000 0.006956 0.004578 0.178865 30 C -0.011528 0.000001 -0.000000 0.000741 0.000427 0.009953 31 C -0.014218 0.000000 -0.000000 0.000064 0.000033 -0.001872 32 H -0.100288 0.004174 0.000031 0.018037 -0.006583 -0.011115 33 H -0.041362 0.002661 0.000002 0.011898 0.140306 -0.020439 34 H -0.099229 -0.031026 -0.000243 0.002844 -0.036602 -0.018782 35 H 0.015084 0.000435 0.000015 -0.006985 -0.003041 -0.015009 36 H -0.009751 0.001464 -0.000590 0.005612 0.008959 0.032819 37 H 0.016072 -0.000912 -0.000001 -0.001719 -0.001449 -0.004089 38 H -0.002666 -0.000522 -0.000096 0.191813 -0.036713 -0.012787 39 H -0.000544 0.000874 0.001013 0.017113 0.004128 0.002816 40 H 0.001140 -0.014435 -0.017733 -0.000109 -0.001360 -0.000131 41 H -0.000147 0.000548 -0.023216 0.000101 -0.003069 -0.000078 42 H 0.004505 0.000677 -0.000098 0.000109 -0.112243 0.000279 43 H -0.144015 -0.000056 -0.000000 -0.000292 -0.000845 -0.011128 44 H -0.000039 0.000028 0.000001 -0.000882 -0.000689 0.000101 45 H 0.045781 0.000001 -0.000000 0.000023 -0.000115 0.002592 46 H 0.013321 -0.000030 0.000000 0.002387 -0.001521 0.038107 47 H -0.002816 -0.000000 0.000000 -0.000002 0.000004 -0.000143 48 H -0.000703 0.000000 -0.000000 -0.000146 -0.000057 -0.001471 7 8 9 10 11 12 1 S -0.013336 0.000030 0.000022 -0.576008 0.286006 0.502827 2 F -0.004057 0.000183 -0.000000 -0.076925 -0.055283 -0.104858 3 F -0.000069 0.000035 0.000000 0.002386 0.001455 0.000949 4 O 0.068178 -0.000444 -0.000000 0.629841 -0.091674 -0.212964 5 N 0.212844 0.033889 -0.000000 -0.734742 -0.158652 -1.272668 6 N -0.003007 -0.000505 -0.000009 -0.214001 -0.310763 0.095746 7 N 6.994132 -0.031216 -0.000000 -0.096691 -0.107362 -0.456173 8 N -0.031216 6.671903 -0.000000 0.007912 -0.002361 -0.006688 9 N -0.000000 -0.000000 6.995074 -0.000005 0.000035 0.000001 10 C -0.096691 0.007912 -0.000005 31.185709 -6.063676 -7.043553 11 C -0.107362 -0.002361 0.000035 -6.063676 14.154078 1.620405 12 C -0.456173 -0.006688 0.000001 -7.043553 1.620405 18.412045 13 C 0.186645 0.007679 -0.000000 5.759818 -5.180148 -3.207674 14 C -0.049409 0.001571 0.000002 1.315182 -1.051336 -0.444445 15 C -0.125216 0.005940 -0.000215 -7.272656 2.075740 2.093545 16 C 0.024241 0.001491 0.000000 -9.608943 0.555905 0.567524 17 C 0.280752 0.020343 -0.000000 1.750658 -1.229849 -3.395438 18 C 0.033380 -0.002888 -0.005388 -3.010207 1.126938 0.536371 19 C -0.005553 -0.017183 -0.000000 -0.794653 0.727237 0.108333 20 C 0.028028 0.012212 -0.000000 1.442672 0.373114 0.194312 21 C -0.119480 0.300596 0.000000 -0.329156 0.135157 -0.225630 22 C 0.012774 0.000371 0.000178 0.982797 -0.991118 -0.260898 23 C 0.042751 0.001192 0.000000 -1.568669 -0.334684 -0.556109 24 C 0.007083 -0.000286 0.048159 -0.195650 0.225990 0.002971 25 C 0.327958 0.312414 -0.000000 0.100370 -0.008509 -0.181814 26 C 0.004999 -0.000090 0.015023 -0.003713 -0.043608 -0.015900 27 C -0.008386 0.000021 0.012744 -0.109574 0.010891 0.095337 28 C 0.000446 -0.000007 -0.010412 0.035554 -0.007035 -0.008035 29 C -0.002891 0.000047 0.032237 0.065646 -0.025659 -0.007503 30 C -0.000087 -0.000002 0.916452 -0.003944 -0.021331 0.007399 31 C 0.000025 0.000000 -0.753780 0.003966 -0.008835 -0.001235 32 H 0.011826 -0.000106 0.000001 -0.862870 0.741039 0.202233 33 H -0.002428 0.012063 0.000002 0.066713 -0.068220 0.039875 34 H 0.022269 0.003047 -0.000000 0.025607 -0.017398 0.243083 35 H 0.003742 -0.000024 0.000003 -0.018190 0.055880 0.008119 36 H 0.002357 -0.000064 0.000000 0.151145 -0.309174 -0.117464 37 H -0.002694 0.000018 -0.000001 -0.168433 0.015628 0.022490 38 H 0.016610 0.005283 0.000000 0.164049 -0.097161 -0.144449 39 H -0.017380 -0.000722 -0.000000 -0.065976 0.054778 0.001275 40 H -0.001857 0.000278 -0.000000 0.023346 0.001165 0.007524 41 H -0.000589 0.000200 -0.000000 0.049409 0.008885 0.025871 42 H -0.000933 -0.057024 0.000000 -0.020198 0.006452 0.054449 43 H 0.000008 0.000012 0.000019 0.008875 -0.017603 -0.001717 44 H -0.063591 -0.067292 -0.000000 0.017987 0.001902 -0.010291 45 H 0.000059 -0.000004 -0.000597 0.002109 -0.000222 -0.000884 46 H -0.002366 -0.000049 -0.001139 0.011178 -0.007637 0.005492 47 H -0.000003 0.000000 0.001705 0.000093 0.000128 0.000008 48 H 0.000046 0.000000 0.002794 0.000681 0.000818 -0.000735 13 14 15 16 17 18 1 S -0.155560 0.043480 -3.716737 -0.119302 0.058833 3.816630 2 F -0.361677 0.006030 0.001787 0.723687 0.060798 0.005102 3 F -0.000958 -0.000261 -0.000020 -0.026016 -0.059523 0.000000 4 O -0.407372 -0.034818 -0.156948 -0.043753 0.105707 -0.032878 5 N 0.002897 -0.064660 0.052669 0.653525 0.404605 0.004294 6 N -0.064366 0.202733 -0.676470 -0.047100 0.007416 0.760046 7 N 0.186645 -0.049409 -0.125216 0.024241 0.280752 0.033380 8 N 0.007679 0.001571 0.005940 0.001491 0.020343 -0.002888 9 N -0.000000 0.000002 -0.000215 0.000000 -0.000000 -0.005388 10 C 5.759818 1.315182 -7.272656 -9.608943 1.750658 -3.010207 11 C -5.180148 -1.051336 2.075740 0.555905 -1.229849 1.126938 12 C -3.207674 -0.444445 2.093545 0.567524 -3.395438 0.536371 13 C 22.237104 0.660754 -2.636136 -3.358720 0.142297 -0.956093 14 C 0.660754 7.565725 -0.981341 -0.603639 0.189834 -0.469910 15 C -2.636136 -0.981341 21.732641 2.147203 -1.589450 -6.792915 16 C -3.358720 -0.603639 2.147203 34.084299 -4.817325 0.372043 17 C 0.142297 0.189834 -1.589450 -4.817325 13.426484 -0.040170 18 C -0.956093 -0.469910 -6.792915 0.372043 -0.040170 17.120446 19 C -3.882522 -0.227592 0.395590 -12.309297 1.925557 0.067420 20 C -3.020218 0.094688 -0.008767 -4.663430 -0.261985 0.002265 21 C -0.174132 -0.012451 0.052136 0.065389 -0.141440 0.051642 22 C 0.353454 -0.111283 2.872879 0.008248 -0.044341 -7.218333 23 C -0.373272 -0.052383 0.018510 3.877170 -1.301820 0.002719 24 C -0.067103 -0.087092 -0.674012 -0.003370 0.002950 1.451295 25 C 0.073093 -0.001909 -0.017711 -0.031471 0.004530 0.005406 26 C -0.020490 -0.070494 -1.064530 0.006867 0.002128 -0.491459 27 C -0.004981 0.049929 -0.641364 -0.008004 0.011090 0.655203 28 C -0.000987 -0.009820 0.069675 -0.000468 0.000428 -0.139007 29 C 0.009531 0.024850 -0.063956 -0.000802 0.007324 -0.395447 30 C 0.000765 -0.005933 -0.018268 -0.000600 0.000471 -0.438931 31 C 0.000298 -0.000515 0.058338 -0.000098 0.000216 0.288160 32 H -0.636517 -0.290078 0.307557 0.007143 -0.059611 0.288976 33 H -0.016148 -0.035291 -0.036752 0.035707 0.084205 -0.029578 34 H 0.119042 0.007726 0.179146 0.030643 -0.066981 -0.133352 35 H -0.065478 0.366845 -0.012086 0.008543 0.010532 0.035572 36 H 0.215295 0.518830 -0.174340 0.044656 0.067429 0.003215 37 H -0.032672 0.429820 0.114402 -0.002904 -0.024870 -0.016836 38 H 0.127327 0.026239 0.035810 0.012523 0.025205 -0.051662 39 H -0.085593 0.002796 0.022905 0.064721 0.349536 0.005542 40 H 0.059025 0.005767 -0.008443 -0.292002 0.046826 -0.000738 41 H -0.004194 -0.000137 0.005495 -0.025277 -0.003042 -0.000275 42 H -0.027307 -0.000833 -0.000807 0.016746 -0.005236 0.004754 43 H 0.005393 0.002315 0.169753 0.000457 -0.001786 -0.186357 44 H 0.001443 0.000452 -0.000184 -0.002351 -0.004553 0.000278 45 H -0.000216 -0.000267 -0.052984 0.000064 0.000138 0.018151 46 H -0.005169 -0.000330 -0.000359 -0.006440 0.005275 -0.056567 47 H 0.000023 0.000001 0.004184 -0.000002 -0.000005 -0.007456 48 H 0.000126 0.000812 -0.003414 0.000083 -0.000221 0.003790 19 20 21 22 23 24 1 S -0.077457 0.024333 0.003067 -4.401284 -0.009803 0.296024 2 F -0.085732 0.000506 -0.004185 -0.001584 0.058314 0.000397 3 F -0.224937 -0.218023 -0.000673 -0.000001 0.578939 0.000000 4 O 0.071377 0.138246 -0.011745 -0.005821 0.005155 -0.006346 5 N 0.040433 -0.075792 -0.018437 -0.001512 0.114343 -0.005673 6 N -0.005657 0.005241 0.007238 -0.609464 -0.001751 -0.426035 7 N -0.005553 0.028028 -0.119480 0.012774 0.042751 0.007083 8 N -0.017183 0.012212 0.300596 0.000371 0.001192 -0.000286 9 N -0.000000 -0.000000 0.000000 0.000178 0.000000 0.048159 10 C -0.794653 1.442672 -0.329156 0.982797 -1.568669 -0.195650 11 C 0.727237 0.373114 0.135157 -0.991118 -0.334684 0.225990 12 C 0.108333 0.194312 -0.225630 -0.260898 -0.556109 0.002971 13 C -3.882522 -3.020218 -0.174132 0.353454 -0.373272 -0.067103 14 C -0.227592 0.094688 -0.012451 -0.111283 -0.052383 -0.087092 15 C 0.395590 -0.008767 0.052136 2.872879 0.018510 -0.674012 16 C -12.309297 -4.663430 0.065389 0.008248 3.877170 -0.003370 17 C 1.925557 -0.261985 -0.141440 -0.044341 -1.301820 0.002950 18 C 0.067420 0.002265 0.051642 -7.218333 0.002719 1.451295 19 C 21.569487 0.331782 0.152007 -0.031075 -3.159771 0.003193 20 C 0.331782 12.711109 -0.041037 -0.010720 -1.244780 -0.000609 21 C 0.152007 -0.041037 5.933843 -0.019416 0.026107 0.001040 22 C -0.031075 -0.010720 -0.019416 17.172091 0.003485 -1.125006 23 C -3.159771 -1.244780 0.026107 0.003485 11.120785 -0.000385 24 C 0.003193 -0.000609 0.001040 -1.125006 -0.000385 10.706392 25 C 0.006629 -0.031550 -0.075242 0.002075 0.014814 0.001487 26 C 0.000564 -0.000260 0.000861 2.000475 0.000089 0.540419 27 C 0.000616 0.003979 0.003758 -2.430277 -0.000411 0.627970 28 C -0.000034 -0.000020 -0.000115 -0.198055 0.000008 -1.925413 29 C 0.000475 0.000454 0.000055 -0.304359 -0.000083 -2.828760 30 C -0.000026 0.000080 0.000032 -0.063589 -0.000005 0.617012 31 C 0.000001 0.000011 -0.000021 -0.030971 -0.000001 -2.174353 32 H 0.418983 0.045694 -0.000310 -0.010062 -0.011212 0.029886 33 H -0.022017 0.007466 -0.027133 0.014109 0.013731 0.016182 34 H -0.037496 -0.007533 0.013365 0.065541 0.003092 -0.001084 35 H -0.005961 0.004147 -0.000099 -0.002705 0.001450 0.014930 36 H -0.055445 -0.056364 -0.002008 -0.002808 0.047744 -0.002826 37 H 0.016800 0.002166 0.000619 -0.012152 -0.006623 -0.004859 38 H -0.025902 0.020930 -0.001959 0.010408 0.014846 -0.008257 39 H 0.100303 -0.168728 0.008259 -0.000943 0.020668 -0.000723 40 H 0.776614 -0.041828 -0.001370 -0.000330 -0.292740 -0.000018 41 H -0.072818 0.566179 -0.000068 0.000078 -0.234668 -0.000000 42 H 0.009499 0.000563 0.441904 -0.001618 0.004817 -0.000119 43 H -0.000549 -0.000156 -0.000630 0.569852 0.000068 -0.040427 44 H 0.000164 -0.002531 0.026989 -0.000033 -0.000314 0.000139 45 H 0.000022 -0.000004 0.000040 -0.077144 -0.000002 -0.026865 46 H 0.000300 0.001244 0.000262 0.012362 -0.000207 -0.232295 47 H 0.000000 -0.000000 -0.000002 0.020516 -0.000000 0.042274 48 H -0.000002 -0.000046 -0.000015 0.000655 0.000001 0.094686 25 26 27 28 29 30 1 S -0.001588 -0.626182 0.907360 -0.224065 0.226444 -0.011528 2 F -0.000265 0.000088 -0.000188 0.000004 -0.000018 0.000001 3 F 0.000101 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 4 O 0.004108 -0.001695 0.003843 -0.000365 0.006956 0.000741 5 N -0.190256 -0.001497 0.006611 -0.000381 0.004578 0.000427 6 N 0.001943 -0.290420 0.592524 -0.066768 0.178865 0.009953 7 N 0.327958 0.004999 -0.008386 0.000446 -0.002891 -0.000087 8 N 0.312414 -0.000090 0.000021 -0.000007 0.000047 -0.000002 9 N -0.000000 0.015023 0.012744 -0.010412 0.032237 0.916452 10 C 0.100370 -0.003713 -0.109574 0.035554 0.065646 -0.003944 11 C -0.008509 -0.043608 0.010891 -0.007035 -0.025659 -0.021331 12 C -0.181814 -0.015900 0.095337 -0.008035 -0.007503 0.007399 13 C 0.073093 -0.020490 -0.004981 -0.000987 0.009531 0.000765 14 C -0.001909 -0.070494 0.049929 -0.009820 0.024850 -0.005933 15 C -0.017711 -1.064530 -0.641364 0.069675 -0.063956 -0.018268 16 C -0.031471 0.006867 -0.008004 -0.000468 -0.000802 -0.000600 17 C 0.004530 0.002128 0.011090 0.000428 0.007324 0.000471 18 C 0.005406 -0.491459 0.655203 -0.139007 -0.395447 -0.438931 19 C 0.006629 0.000564 0.000616 -0.000034 0.000475 -0.000026 20 C -0.031550 -0.000260 0.003979 -0.000020 0.000454 0.000080 21 C -0.075242 0.000861 0.003758 -0.000115 0.000055 0.000032 22 C 0.002075 2.000475 -2.430277 -0.198055 -0.304359 -0.063589 23 C 0.014814 0.000089 -0.000411 0.000008 -0.000083 -0.000005 24 C 0.001487 0.540419 0.627970 -1.925413 -2.828760 0.617012 25 C 5.345206 0.000430 -0.001536 0.000063 -0.000515 -0.000056 26 C 0.000430 8.717847 -1.704144 0.794026 -0.785629 -0.072220 27 C -0.001536 -1.704144 9.404931 -0.433827 -0.251586 -0.396473 28 C 0.000063 0.794026 -0.433827 10.469268 -2.352405 -0.276151 29 C -0.000515 -0.785629 -0.251586 -2.352405 12.283424 0.845209 30 C -0.000056 -0.072220 -0.396473 -0.276151 0.845209 14.455018 31 C 0.000006 -0.797920 -0.505750 0.645337 -0.340022 -11.523797 32 H -0.001033 0.028988 -0.037594 0.001982 -0.010307 -0.001983 33 H -0.004688 0.002289 -0.022940 0.002201 -0.012298 0.000471 34 H -0.013215 -0.004194 -0.002148 -0.000092 -0.000632 0.000383 35 H 0.000072 0.006367 -0.009071 0.001537 -0.016521 -0.000216 36 H 0.001005 -0.000778 0.002935 -0.000243 0.001420 -0.000164 37 H -0.000168 -0.002507 0.012435 -0.000722 0.005094 0.001259 38 H -0.009913 -0.002075 0.001113 -0.000245 0.000562 0.001123 39 H 0.001858 0.000072 0.000840 -0.000030 0.000860 -0.000007 40 H -0.000012 -0.000021 0.000047 -0.000001 0.000009 0.000000 41 H -0.002107 -0.000006 0.000011 -0.000001 -0.000001 0.000002 42 H 0.026442 0.000130 -0.000075 -0.000005 -0.000040 -0.000022 43 H -0.000010 -0.002425 -0.062685 -0.015668 -0.012596 -0.004888 44 H 0.436242 0.000009 -0.000078 0.000006 -0.000091 -0.000006 45 H 0.000009 0.392898 0.004164 0.087556 -0.034582 -0.028049 46 H 0.000031 -0.031790 0.429665 -0.050262 0.241310 -0.058170 47 H 0.000001 -0.011148 0.016901 0.257835 0.068748 0.020756 48 H 0.000012 0.026373 0.021661 0.067677 0.203951 -0.003529 31 32 33 34 35 36 1 S -0.014218 -0.100288 -0.041362 -0.099229 0.015084 -0.009751 2 F 0.000000 0.004174 0.002661 -0.031026 0.000435 0.001464 3 F -0.000000 0.000031 0.000002 -0.000243 0.000015 -0.000590 4 O 0.000064 0.018037 0.011898 0.002844 -0.006985 0.005612 5 N 0.000033 -0.006583 0.140306 -0.036602 -0.003041 0.008959 6 N -0.001872 -0.011115 -0.020439 -0.018782 -0.015009 0.032819 7 N 0.000025 0.011826 -0.002428 0.022269 0.003742 0.002357 8 N 0.000000 -0.000106 0.012063 0.003047 -0.000024 -0.000064 9 N -0.753780 0.000001 0.000002 -0.000000 0.000003 0.000000 10 C 0.003966 -0.862870 0.066713 0.025607 -0.018190 0.151145 11 C -0.008835 0.741039 -0.068220 -0.017398 0.055880 -0.309174 12 C -0.001235 0.202233 0.039875 0.243083 0.008119 -0.117464 13 C 0.000298 -0.636517 -0.016148 0.119042 -0.065478 0.215295 14 C -0.000515 -0.290078 -0.035291 0.007726 0.366845 0.518830 15 C 0.058338 0.307557 -0.036752 0.179146 -0.012086 -0.174340 16 C -0.000098 0.007143 0.035707 0.030643 0.008543 0.044656 17 C 0.000216 -0.059611 0.084205 -0.066981 0.010532 0.067429 18 C 0.288160 0.288976 -0.029578 -0.133352 0.035572 0.003215 19 C 0.000001 0.418983 -0.022017 -0.037496 -0.005961 -0.055445 20 C 0.000011 0.045694 0.007466 -0.007533 0.004147 -0.056364 21 C -0.000021 -0.000310 -0.027133 0.013365 -0.000099 -0.002008 22 C -0.030971 -0.010062 0.014109 0.065541 -0.002705 -0.002808 23 C -0.000001 -0.011212 0.013731 0.003092 0.001450 0.047744 24 C -2.174353 0.029886 0.016182 -0.001084 0.014930 -0.002826 25 C 0.000006 -0.001033 -0.004688 -0.013215 0.000072 0.001005 26 C -0.797920 0.028988 0.002289 -0.004194 0.006367 -0.000778 27 C -0.505750 -0.037594 -0.022940 -0.002148 -0.009071 0.002935 28 C 0.645337 0.001982 0.002201 -0.000092 0.001537 -0.000243 29 C -0.340022 -0.010307 -0.012298 -0.000632 -0.016521 0.001420 30 C -11.523797 -0.001983 0.000471 0.000383 -0.000216 -0.000164 31 C 23.113369 -0.000309 -0.000336 0.000099 -0.000699 -0.000046 32 H -0.000309 0.748022 -0.012522 -0.014719 0.009773 -0.035070 33 H -0.000336 -0.012522 0.639055 -0.052496 -0.000760 0.004895 34 H 0.000099 -0.014719 -0.052496 0.574963 -0.000279 -0.000853 35 H -0.000699 0.009773 -0.000760 -0.000279 0.493737 -0.034263 36 H -0.000046 -0.035070 0.004895 -0.000853 -0.034263 0.591756 37 H 0.000302 -0.010170 -0.002015 0.000503 -0.027877 -0.040307 38 H 0.000117 -0.009784 -0.002870 0.006835 0.003377 -0.002702 39 H 0.000001 -0.000546 0.003317 -0.003485 -0.004989 0.001883 40 H 0.000000 -0.002747 -0.000022 -0.000751 -0.000080 -0.000831 41 H 0.000000 0.001991 -0.000480 0.001046 0.000570 -0.003647 42 H -0.000003 0.002306 -0.001816 -0.019929 0.000040 -0.000389 43 H -0.000066 -0.000015 -0.003729 0.003816 -0.000284 0.000096 44 H 0.000001 -0.000153 -0.000253 0.000396 -0.000016 0.000045 45 H 0.044035 0.000306 -0.000644 -0.000514 0.000184 -0.000053 46 H 0.067560 -0.001339 -0.008034 -0.000060 -0.006020 -0.000737 47 H -0.119597 0.000011 0.000010 0.000018 -0.000040 0.000003 48 H -0.129119 0.000085 0.000132 -0.000017 0.000553 0.000062 37 38 39 40 41 42 1 S 0.016072 -0.002666 -0.000544 0.001140 -0.000147 0.004505 2 F -0.000912 -0.000522 0.000874 -0.014435 0.000548 0.000677 3 F -0.000001 -0.000096 0.001013 -0.017733 -0.023216 -0.000098 4 O -0.001719 0.191813 0.017113 -0.000109 0.000101 0.000109 5 N -0.001449 -0.036713 0.004128 -0.001360 -0.003069 -0.112243 6 N -0.004089 -0.012787 0.002816 -0.000131 -0.000078 0.000279 7 N -0.002694 0.016610 -0.017380 -0.001857 -0.000589 -0.000933 8 N 0.000018 0.005283 -0.000722 0.000278 0.000200 -0.057024 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.168433 0.164049 -0.065976 0.023346 0.049409 -0.020198 11 C 0.015628 -0.097161 0.054778 0.001165 0.008885 0.006452 12 C 0.022490 -0.144449 0.001275 0.007524 0.025871 0.054449 13 C -0.032672 0.127327 -0.085593 0.059025 -0.004194 -0.027307 14 C 0.429820 0.026239 0.002796 0.005767 -0.000137 -0.000833 15 C 0.114402 0.035810 0.022905 -0.008443 0.005495 -0.000807 16 C -0.002904 0.012523 0.064721 -0.292002 -0.025277 0.016746 17 C -0.024870 0.025205 0.349536 0.046826 -0.003042 -0.005236 18 C -0.016836 -0.051662 0.005542 -0.000738 -0.000275 0.004754 19 C 0.016800 -0.025902 0.100303 0.776614 -0.072818 0.009499 20 C 0.002166 0.020930 -0.168728 -0.041828 0.566179 0.000563 21 C 0.000619 -0.001959 0.008259 -0.001370 -0.000068 0.441904 22 C -0.012152 0.010408 -0.000943 -0.000330 0.000078 -0.001618 23 C -0.006623 0.014846 0.020668 -0.292740 -0.234668 0.004817 24 C -0.004859 -0.008257 -0.000723 -0.000018 -0.000000 -0.000119 25 C -0.000168 -0.009913 0.001858 -0.000012 -0.002107 0.026442 26 C -0.002507 -0.002075 0.000072 -0.000021 -0.000006 0.000130 27 C 0.012435 0.001113 0.000840 0.000047 0.000011 -0.000075 28 C -0.000722 -0.000245 -0.000030 -0.000001 -0.000001 -0.000005 29 C 0.005094 0.000562 0.000860 0.000009 -0.000001 -0.000040 30 C 0.001259 0.001123 -0.000007 0.000000 0.000002 -0.000022 31 C 0.000302 0.000117 0.000001 0.000000 0.000000 -0.000003 32 H -0.010170 -0.009784 -0.000546 -0.002747 0.001991 0.002306 33 H -0.002015 -0.002870 0.003317 -0.000022 -0.000480 -0.001816 34 H 0.000503 0.006835 -0.003485 -0.000751 0.001046 -0.019929 35 H -0.027877 0.003377 -0.004989 -0.000080 0.000570 0.000040 36 H -0.040307 -0.002702 0.001883 -0.000831 -0.003647 -0.000389 37 H 0.550452 -0.001376 0.001720 0.000235 0.000178 -0.000036 38 H -0.001376 0.430195 -0.009778 -0.000042 0.000613 0.000424 39 H 0.001720 -0.009778 0.489831 0.002293 -0.018943 0.000731 40 H 0.000235 -0.000042 0.002293 0.487829 -0.001888 -0.000281 41 H 0.000178 0.000613 -0.018943 -0.001888 0.487748 -0.000272 42 H -0.000036 0.000424 0.000731 -0.000281 -0.000272 0.470173 43 H -0.000975 0.000107 -0.000025 -0.000011 0.000001 -0.000036 44 H 0.000013 -0.001034 0.000089 0.000007 -0.000093 0.000308 45 H 0.000303 0.000020 0.000012 0.000001 -0.000000 0.000009 46 H 0.002226 -0.004994 0.000652 0.000002 -0.000027 0.000040 47 H -0.000029 -0.000017 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000123 0.000154 -0.000012 -0.000000 -0.000000 0.000000 43 44 45 46 47 48 1 S -0.144015 -0.000039 0.045781 0.013321 -0.002816 -0.000703 2 F -0.000056 0.000028 0.000001 -0.000030 -0.000000 0.000000 3 F -0.000000 0.000001 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000292 -0.000882 0.000023 0.002387 -0.000002 -0.000146 5 N -0.000845 -0.000689 -0.000115 -0.001521 0.000004 -0.000057 6 N -0.011128 0.000101 0.002592 0.038107 -0.000143 -0.001471 7 N 0.000008 -0.063591 0.000059 -0.002366 -0.000003 0.000046 8 N 0.000012 -0.067292 -0.000004 -0.000049 0.000000 0.000000 9 N 0.000019 -0.000000 -0.000597 -0.001139 0.001705 0.002794 10 C 0.008875 0.017987 0.002109 0.011178 0.000093 0.000681 11 C -0.017603 0.001902 -0.000222 -0.007637 0.000128 0.000818 12 C -0.001717 -0.010291 -0.000884 0.005492 0.000008 -0.000735 13 C 0.005393 0.001443 -0.000216 -0.005169 0.000023 0.000126 14 C 0.002315 0.000452 -0.000267 -0.000330 0.000001 0.000812 15 C 0.169753 -0.000184 -0.052984 -0.000359 0.004184 -0.003414 16 C 0.000457 -0.002351 0.000064 -0.006440 -0.000002 0.000083 17 C -0.001786 -0.004553 0.000138 0.005275 -0.000005 -0.000221 18 C -0.186357 0.000278 0.018151 -0.056567 -0.007456 0.003790 19 C -0.000549 0.000164 0.000022 0.000300 0.000000 -0.000002 20 C -0.000156 -0.002531 -0.000004 0.001244 -0.000000 -0.000046 21 C -0.000630 0.026989 0.000040 0.000262 -0.000002 -0.000015 22 C 0.569852 -0.000033 -0.077144 0.012362 0.020516 0.000655 23 C 0.000068 -0.000314 -0.000002 -0.000207 -0.000000 0.000001 24 C -0.040427 0.000139 -0.026865 -0.232295 0.042274 0.094686 25 C -0.000010 0.436242 0.000009 0.000031 0.000001 0.000012 26 C -0.002425 0.000009 0.392898 -0.031790 -0.011148 0.026373 27 C -0.062685 -0.000078 0.004164 0.429665 0.016901 0.021661 28 C -0.015668 0.000006 0.087556 -0.050262 0.257835 0.067677 29 C -0.012596 -0.000091 -0.034582 0.241310 0.068748 0.203951 30 C -0.004888 -0.000006 -0.028049 -0.058170 0.020756 -0.003529 31 C -0.000066 0.000001 0.044035 0.067560 -0.119597 -0.129119 32 H -0.000015 -0.000153 0.000306 -0.001339 0.000011 0.000085 33 H -0.003729 -0.000253 -0.000644 -0.008034 0.000010 0.000132 34 H 0.003816 0.000396 -0.000514 -0.000060 0.000018 -0.000017 35 H -0.000284 -0.000016 0.000184 -0.006020 -0.000040 0.000553 36 H 0.000096 0.000045 -0.000053 -0.000737 0.000003 0.000062 37 H -0.000975 0.000013 0.000303 0.002226 -0.000029 -0.000123 38 H 0.000107 -0.001034 0.000020 -0.004994 -0.000017 0.000154 39 H -0.000025 0.000089 0.000012 0.000652 -0.000000 -0.000012 40 H -0.000011 0.000007 0.000001 0.000002 -0.000000 -0.000000 41 H 0.000001 -0.000093 -0.000000 -0.000027 0.000000 -0.000000 42 H -0.000036 0.000308 0.000009 0.000040 -0.000000 0.000000 43 H 0.422783 -0.000001 -0.020067 0.001413 0.004394 -0.000232 44 H -0.000001 0.463251 0.000000 0.000003 0.000000 0.000002 45 H -0.020067 0.000000 0.563103 -0.007048 -0.031755 0.003684 46 H 0.001413 0.000003 -0.007048 0.547232 0.004009 -0.033964 47 H 0.004394 0.000000 -0.031755 0.004009 0.497683 -0.004294 48 H -0.000232 0.000002 0.003684 -0.033964 -0.004294 0.503722 Mulliken charges: 1 1 S -0.122053 2 F -0.120623 3 F -0.177692 4 O -0.187117 5 N 0.192883 6 N 0.313489 7 N -0.166378 8 N -0.211775 9 N -0.252906 10 C 1.034732 11 C 0.029676 12 C -1.171060 13 C 0.783696 14 C -0.910154 15 C 0.310177 16 C -1.337559 17 C 0.056080 18 C -0.183192 19 C 0.318293 20 C -0.157038 21 C -0.017611 22 C -0.135443 23 C -0.821103 24 C 1.107089 25 C -0.092735 26 C -0.495743 27 C -0.245487 28 C -0.712967 29 C -0.761343 30 C 2.052422 31 C -1.818378 32 H 0.258000 33 H 0.327985 34 H 0.259649 35 H 0.189182 36 H 0.147293 37 H 0.173786 38 H 0.331319 39 H 0.217543 40 H 0.267670 41 H 0.246117 42 H 0.203965 43 H 0.339911 44 H 0.204617 45 H 0.116754 46 H 0.132482 47 H 0.238006 48 H 0.245542 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.122053 2 F -0.120623 3 F -0.177692 4 O 0.144203 5 N 0.192883 6 N 0.313489 7 N -0.166378 8 N -0.211775 9 N -0.252906 10 C 1.034732 11 C 0.287676 12 C -0.583426 13 C 0.783696 14 C -0.399892 15 C 0.310177 16 C -1.337559 17 C 0.273623 18 C -0.183192 19 C 0.585963 20 C 0.089079 21 C 0.186353 22 C 0.204468 23 C -0.821103 24 C 1.107089 25 C 0.111882 26 C -0.378990 27 C -0.113006 28 C -0.474960 29 C -0.515800 30 C 2.052422 31 C -1.818378 Electronic spatial extent (au): = 17595.2532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2782 Y= -3.8430 Z= 5.6670 Tot= 8.6454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -268.7692 YY= -196.8920 ZZ= -171.3622 XY= -6.3948 XZ= 27.6931 YZ= -6.8301 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4281 YY= 15.4491 ZZ= 40.9790 XY= -6.3948 XZ= 27.6931 YZ= -6.8301 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -641.3679 YYY= -3.2155 ZZZ= -36.9355 XYY= 20.0545 XXY= -153.3799 XXZ= 242.5860 XZZ= -25.9835 YZZ= 12.8374 YYZ= -38.8939 XYZ= 26.2204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27681.7647 YYYY= -3253.3645 ZZZZ= -1977.4384 XXXY= -948.5815 XXXZ= 1713.2002 YYYX= 369.2663 YYYZ= 2.1429 ZZZX= 50.1316 ZZZY= 136.4316 XXYY= -4128.4887 XXZZ= -3535.0836 YYZZ= -858.9230 XXYZ= 68.4720 YYXZ= 72.9571 ZZXY= -58.4877 N-N= 3.077250242013D+03 E-N=-1.036232386940D+04 KE= 1.789717788739D+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 0.001359978 0.000689892 -0.001549745 2 9 -0.000427322 -0.000261875 -0.001298353 3 9 -0.003714393 -0.000604496 -0.000885307 4 8 0.001584067 0.001714729 -0.002194732 5 7 -0.002266597 0.001481064 0.001320560 6 7 0.000945363 0.000502222 -0.002014914 7 7 -0.001082302 0.001692818 0.000478192 8 7 -0.000191264 0.001369974 -0.001255390 9 7 0.001852154 0.000627619 -0.000840550 10 6 -0.001586793 -0.001193742 0.002651959 11 6 -0.000415820 -0.000060641 0.000515296 12 6 0.000187742 -0.001300170 0.000759207 13 6 0.000176599 0.000095666 -0.000642410 14 6 -0.000331561 -0.000125315 0.000428195 15 6 -0.001902449 -0.000979348 0.002685255 16 6 0.000254930 -0.000230712 0.001467158 17 6 0.000620806 0.000019229 0.000390568 18 6 0.000476770 -0.000033842 0.000742411 19 6 -0.000763624 -0.000134687 -0.000112714 20 6 -0.001245118 -0.000025876 -0.000771100 21 6 0.001888626 -0.005083921 0.002607949 22 6 -0.000269552 -0.000284238 0.000054089 23 6 0.005364781 0.000841115 0.001436906 24 6 -0.000841224 -0.000156042 0.000381965 25 6 0.001573119 0.001420225 -0.003407352 26 6 0.000718803 -0.000380494 0.001216182 27 6 0.000579090 0.000211587 -0.000373452 28 6 0.001180169 -0.000173259 0.000977090 29 6 -0.000374080 0.000669637 -0.002218177 30 6 0.000022155 -0.000003834 0.000043972 31 6 -0.003156575 -0.000983372 0.001255065 32 1 0.000451923 0.000102032 -0.000565240 33 1 -0.000440522 0.000384477 0.000546589 34 1 0.000369495 0.000362774 -0.000364715 35 1 -0.000042105 -0.000519276 -0.000437962 36 1 0.000139567 -0.000036594 0.000017003 37 1 -0.000155119 0.000165426 0.000048665 38 1 -0.000867780 -0.000136719 -0.000318686 39 1 -0.000763928 0.000075104 -0.000339508 40 1 0.000110822 -0.000022772 0.000244421 41 1 0.000369358 0.000073092 -0.000258319 42 1 0.000363108 -0.000091297 -0.000077766 43 1 0.000001884 -0.000097715 0.000231301 44 1 0.000056333 0.000066013 -0.000264686 45 1 0.000170298 0.000252720 -0.000303901 46 1 0.000873396 0.000373487 -0.000427526 47 1 -0.000418647 -0.000212980 0.000442420 48 1 -0.000434563 -0.000057685 -0.000019917 ------------------------------------------------------------------- Cartesian Forces: Max 0.005364781 RMS 0.001193617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004063767 RMS 0.000742667 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=-1.04707134D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10272409 RMS(Int)= 0.00326168 Iteration 2 RMS(Cart)= 0.00607488 RMS(Int)= 0.00001235 Iteration 3 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33858 -0.00118 0.00000 -0.00393 -0.00392 3.33466 R2 3.25930 -0.00122 0.00000 -0.00422 -0.00422 3.25507 R3 2.58359 -0.00132 0.00000 -0.00256 -0.00256 2.58103 R4 2.55235 0.00386 0.00000 0.00703 0.00703 2.55938 R5 2.67242 0.00293 0.00000 0.00673 0.00673 2.67915 R6 1.84084 -0.00000 0.00000 -0.00000 -0.00000 1.84084 R7 2.56966 0.00199 0.00000 0.00335 0.00335 2.57301 R8 2.75425 0.00069 0.00000 0.00185 0.00185 2.75609 R9 2.54916 -0.00284 0.00000 -0.00528 -0.00528 2.54387 R10 2.44569 0.00279 0.00000 0.00431 0.00431 2.45000 R11 2.61087 0.00169 0.00000 0.00368 0.00368 2.61454 R12 2.50364 -0.00124 0.00000 -0.00209 -0.00208 2.50155 R13 2.49827 0.00406 0.00000 0.00685 0.00685 2.50512 R14 2.56360 0.00156 0.00000 0.00322 0.00322 2.56682 R15 2.18461 0.00213 0.00000 0.00163 0.00163 2.18624 R16 2.97409 0.00072 0.00000 0.00277 0.00277 2.97686 R17 2.93613 0.00050 0.00000 0.00183 0.00183 2.93796 R18 2.91728 0.00019 0.00000 0.00068 0.00068 2.91795 R19 2.90811 0.00025 0.00000 0.00087 0.00087 2.90898 R20 2.85573 0.00082 0.00000 0.00262 0.00262 2.85835 R21 2.06436 -0.00070 0.00000 -0.00202 -0.00202 2.06234 R22 2.06092 -0.00030 0.00000 -0.00086 -0.00086 2.06006 R23 2.05614 -0.00057 0.00000 -0.00164 -0.00164 2.05451 R24 2.63559 0.00042 0.00000 0.00093 0.00093 2.63653 R25 2.64390 0.00048 0.00000 0.00109 0.00109 2.64499 R26 2.05756 0.00008 0.00000 0.00023 0.00023 2.05779 R27 2.06279 -0.00013 0.00000 -0.00036 -0.00036 2.06243 R28 2.06386 -0.00019 0.00000 -0.00055 -0.00055 2.06331 R29 2.61702 -0.00011 0.00000 -0.00024 -0.00024 2.61679 R30 2.63115 0.00005 0.00000 0.00013 0.00012 2.63128 R31 2.04390 -0.00022 0.00000 -0.00060 -0.00060 2.04329 R32 2.59389 -0.00024 0.00000 -0.00066 -0.00066 2.59323 R33 2.78567 0.00014 0.00000 0.00039 0.00039 2.78606 R34 2.61831 -0.00023 0.00000 -0.00053 -0.00053 2.61778 R35 2.04407 0.00012 0.00000 0.00032 0.00032 2.04439 R36 2.61666 -0.00019 0.00000 -0.00043 -0.00043 2.61623 R37 2.04522 0.00012 0.00000 0.00033 0.00033 2.04555 R38 2.03952 -0.00017 0.00000 -0.00048 -0.00048 2.03904 R39 2.03722 0.00019 0.00000 0.00051 0.00051 2.03773 R40 2.65322 0.00109 0.00000 0.00242 0.00242 2.65563 R41 2.65239 0.00157 0.00000 0.00346 0.00346 2.65585 R42 2.03919 0.00023 0.00000 0.00064 0.00064 2.03983 R43 2.61902 -0.00047 0.00000 -0.00098 -0.00098 2.61804 R44 2.04709 -0.00038 0.00000 -0.00105 -0.00105 2.04603 R45 2.62186 -0.00059 0.00000 -0.00123 -0.00123 2.62062 R46 2.04462 -0.00048 0.00000 -0.00135 -0.00135 2.04327 R47 2.65202 0.00111 0.00000 0.00246 0.00246 2.65447 R48 2.04652 -0.00010 0.00000 -0.00027 -0.00027 2.04625 R49 2.64939 0.00078 0.00000 0.00172 0.00172 2.65112 R50 2.04675 -0.00002 0.00000 -0.00006 -0.00006 2.04669 R51 2.70188 -0.00141 0.00000 -0.00342 -0.00342 2.69846 A1 1.55521 0.00113 0.00000 0.00334 0.00335 1.55856 A2 1.89343 -0.00036 0.00000 -0.00224 -0.00224 1.89120 A3 2.10266 -0.00025 0.00000 -0.00062 -0.00063 2.10203 A4 1.90360 0.00061 0.00000 0.00174 0.00173 1.90533 A5 2.27691 -0.00036 0.00000 -0.00108 -0.00109 2.27582 A6 1.96900 -0.00088 0.00000 -0.00193 -0.00192 1.96708 A7 1.79505 0.00179 0.00000 0.00616 0.00616 1.80122 A8 1.79622 0.00143 0.00000 0.00796 0.00795 1.80417 A9 1.87065 0.00087 0.00000 0.00744 0.00744 1.87809 A10 1.90324 -0.00036 0.00000 -0.00244 -0.00245 1.90080 A11 1.92677 -0.00052 0.00000 -0.00553 -0.00553 1.92124 A12 1.92234 -0.00027 0.00000 0.00018 0.00018 1.92252 A13 1.90373 -0.00035 0.00000 -0.00173 -0.00172 1.90201 A14 1.93604 0.00063 0.00000 0.00222 0.00222 1.93826 A15 1.94475 0.00035 0.00000 0.00499 0.00494 1.94969 A16 1.97876 0.00027 0.00000 0.00630 0.00626 1.98502 A17 1.85505 -0.00019 0.00000 -0.00434 -0.00432 1.85073 A18 1.91929 -0.00006 0.00000 0.00357 0.00351 1.92280 A19 1.89576 -0.00041 0.00000 -0.00901 -0.00900 1.88676 A20 1.86573 -0.00003 0.00000 -0.00296 -0.00295 1.86279 A21 1.96147 -0.00034 0.00000 -0.00116 -0.00116 1.96030 A22 1.88892 -0.00056 0.00000 -0.00753 -0.00753 1.88139 A23 1.87384 0.00035 0.00000 0.00385 0.00385 1.87769 A24 1.89014 0.00065 0.00000 0.00371 0.00370 1.89385 A25 1.94382 0.00016 0.00000 0.00349 0.00349 1.94731 A26 1.90439 -0.00029 0.00000 -0.00285 -0.00285 1.90154 A27 2.15451 -0.00025 0.00000 -0.00113 -0.00114 2.15337 A28 2.10633 0.00031 0.00000 0.00112 0.00111 2.10744 A29 2.02225 -0.00006 0.00000 -0.00002 -0.00002 2.02223 A30 1.92487 0.00104 0.00000 0.00743 0.00743 1.93230 A31 1.93360 -0.00007 0.00000 -0.00076 -0.00076 1.93284 A32 1.91642 -0.00033 0.00000 -0.00266 -0.00266 1.91375 A33 1.90156 -0.00039 0.00000 -0.00129 -0.00129 1.90027 A34 1.89690 -0.00028 0.00000 -0.00103 -0.00103 1.89587 A35 1.88973 -0.00000 0.00000 -0.00186 -0.00187 1.88787 A36 1.97713 -0.00051 0.00000 -0.00131 -0.00132 1.97581 A37 2.10382 -0.00029 0.00000 -0.00165 -0.00166 2.10216 A38 2.20181 0.00080 0.00000 0.00269 0.00267 2.20448 A39 2.08437 0.00017 0.00000 0.00063 0.00061 2.08499 A40 2.03276 -0.00013 0.00000 -0.00058 -0.00060 2.03216 A41 2.16605 -0.00003 0.00000 -0.00003 -0.00004 2.16602 A42 2.13520 0.00011 0.00000 0.00070 0.00070 2.13590 A43 2.05721 0.00076 0.00000 0.00471 0.00470 2.06191 A44 2.09073 -0.00086 0.00000 -0.00536 -0.00537 2.08537 A45 1.99547 0.00016 0.00000 0.00066 0.00066 1.99612 A46 2.07692 0.00176 0.00000 0.00699 0.00699 2.08391 A47 2.21079 -0.00192 0.00000 -0.00763 -0.00764 2.20315 A48 2.04518 -0.00032 0.00000 -0.00153 -0.00153 2.04365 A49 2.11382 -0.00008 0.00000 -0.00077 -0.00077 2.11305 A50 2.12418 0.00041 0.00000 0.00230 0.00230 2.12648 A51 2.06758 -0.00055 0.00000 -0.00247 -0.00248 2.06510 A52 2.12107 -0.00017 0.00000 -0.00154 -0.00154 2.11953 A53 2.09453 0.00073 0.00000 0.00402 0.00402 2.09855 A54 1.92894 -0.00151 0.00000 -0.00618 -0.00618 1.92276 A55 2.14657 0.00045 0.00000 0.00120 0.00121 2.14778 A56 2.20766 0.00106 0.00000 0.00497 0.00497 2.21263 A57 1.92792 0.00010 0.00000 -0.00075 -0.00076 1.92716 A58 2.10363 -0.00022 0.00000 -0.00067 -0.00067 2.10297 A59 2.25162 0.00012 0.00000 0.00142 0.00142 2.25304 A60 2.06792 -0.00028 0.00000 -0.00108 -0.00108 2.06684 A61 2.08516 -0.00058 0.00000 -0.00227 -0.00227 2.08289 A62 2.13010 0.00086 0.00000 0.00335 0.00335 2.13345 A63 2.12608 -0.00163 0.00000 -0.00653 -0.00653 2.11955 A64 2.08879 0.00156 0.00000 0.00617 0.00617 2.09497 A65 2.06831 0.00007 0.00000 0.00036 0.00035 2.06866 A66 2.00094 -0.00232 0.00000 -0.00967 -0.00967 1.99127 A67 2.12537 0.00101 0.00000 0.00392 0.00392 2.12929 A68 2.15687 0.00131 0.00000 0.00575 0.00575 2.16262 A69 2.11223 -0.00009 0.00000 -0.00026 -0.00026 2.11196 A70 2.09953 0.00023 0.00000 0.00129 0.00129 2.10082 A71 2.07139 -0.00014 0.00000 -0.00101 -0.00101 2.07037 A72 2.10947 0.00037 0.00000 0.00178 0.00178 2.11125 A73 2.07340 0.00076 0.00000 0.00495 0.00495 2.07835 A74 2.10031 -0.00113 0.00000 -0.00673 -0.00673 2.09358 A75 2.09489 -0.00058 0.00000 -0.00248 -0.00248 2.09241 A76 2.10004 -0.00036 0.00000 -0.00282 -0.00282 2.09721 A77 2.08825 0.00094 0.00000 0.00531 0.00531 2.09355 A78 2.09716 -0.00102 0.00000 -0.00448 -0.00448 2.09269 A79 2.09830 0.00006 0.00000 -0.00054 -0.00054 2.09776 A80 2.08772 0.00096 0.00000 0.00502 0.00502 2.09274 A81 2.08429 0.00125 0.00000 0.00509 0.00509 2.08938 A82 2.09760 -0.00039 0.00000 -0.00163 -0.00163 2.09597 A83 2.10129 -0.00085 0.00000 -0.00347 -0.00347 2.09783 A84 3.14024 0.00004 0.00000 0.00242 0.00242 3.14266 A85 3.14117 -0.00001 0.00000 -0.00074 -0.00074 3.14042 D1 0.00873 -0.00004 0.00000 -0.00124 -0.00124 0.00750 D2 3.12069 -0.00014 0.00000 -0.01037 -0.01035 3.11034 D3 -0.00681 0.00007 0.00000 0.00345 0.00345 -0.00336 D4 3.13155 0.00003 0.00000 0.00168 0.00168 3.13322 D5 -2.73815 -0.00059 0.00000 -0.03432 -0.03433 -2.77248 D6 -0.65750 -0.00061 0.00000 -0.03121 -0.03122 -0.68871 D7 1.47368 -0.00040 0.00000 -0.03358 -0.03357 1.44011 D8 3.13525 -0.00001 0.00000 0.00069 0.00066 3.13592 D9 -0.00072 -0.00012 0.00000 -0.00599 -0.00602 -0.00674 D10 -1.02239 -0.00006 0.00000 -0.00053 -0.00054 -1.02292 D11 1.06404 0.00017 0.00000 -0.00160 -0.00159 1.06245 D12 3.11753 -0.00029 0.00000 -0.00685 -0.00685 3.11068 D13 2.11223 0.00008 0.00000 0.00777 0.00777 2.11999 D14 -2.08453 0.00031 0.00000 0.00671 0.00671 -2.07782 D15 -0.03105 -0.00014 0.00000 0.00146 0.00146 -0.02959 D16 -0.00305 0.00014 0.00000 0.00646 0.00644 0.00339 D17 -3.13993 0.00015 0.00000 0.00698 0.00697 -3.13296 D18 -3.13828 0.00001 0.00000 -0.00111 -0.00113 -3.13941 D19 0.00802 0.00003 0.00000 -0.00059 -0.00060 0.00742 D20 -0.00810 0.00000 0.00000 -0.00134 -0.00135 -0.00945 D21 -3.11808 0.00013 0.00000 0.00849 0.00850 -3.10958 D22 0.00273 0.00006 0.00000 0.00418 0.00419 0.00692 D23 -3.13428 0.00000 0.00000 0.00028 0.00025 -3.13402 D24 0.00430 0.00007 0.00000 0.00379 0.00378 0.00808 D25 3.14113 0.00009 0.00000 0.00377 0.00377 -3.13829 D26 0.00529 -0.00008 0.00000 -0.00383 -0.00383 0.00146 D27 -3.14122 -0.00010 0.00000 -0.00438 -0.00440 3.13757 D28 -0.00609 0.00001 0.00000 -0.00009 -0.00008 -0.00617 D29 3.14036 -0.00001 0.00000 -0.00006 -0.00006 3.14030 D30 -0.87591 -0.00039 0.00000 -0.06387 -0.06388 -0.93979 D31 1.30047 0.00003 0.00000 -0.05022 -0.05020 1.25026 D32 -2.93822 0.00003 0.00000 -0.05312 -0.05312 -2.99134 D33 -2.94422 -0.00032 0.00000 -0.06540 -0.06542 -3.00964 D34 -0.76785 0.00010 0.00000 -0.05175 -0.05174 -0.81959 D35 1.27665 0.00009 0.00000 -0.05465 -0.05466 1.22199 D36 1.21029 -0.00070 0.00000 -0.06716 -0.06717 1.14312 D37 -2.89652 -0.00028 0.00000 -0.05351 -0.05350 -2.95002 D38 -0.85202 -0.00029 0.00000 -0.05641 -0.05641 -0.90844 D39 1.15626 -0.00089 0.00000 -0.07779 -0.07779 1.07847 D40 -0.92946 -0.00041 0.00000 -0.07017 -0.07016 -0.99962 D41 -3.02357 -0.00057 0.00000 -0.07116 -0.07116 -3.09473 D42 -3.07873 -0.00020 0.00000 -0.07010 -0.07011 3.13435 D43 1.11874 0.00028 0.00000 -0.06248 -0.06248 1.05626 D44 -0.97537 0.00013 0.00000 -0.06348 -0.06348 -1.03885 D45 -0.96931 -0.00040 0.00000 -0.07069 -0.07069 -1.04001 D46 -3.05503 0.00008 0.00000 -0.06307 -0.06306 -3.11809 D47 1.13405 -0.00008 0.00000 -0.06406 -0.06406 1.06998 D48 -3.07895 -0.00010 0.00000 -0.11514 -0.11513 3.08911 D49 0.07866 -0.00005 0.00000 -0.11182 -0.11182 -0.03316 D50 1.15317 -0.00065 0.00000 -0.11992 -0.11993 1.03325 D51 -1.97241 -0.00060 0.00000 -0.11661 -0.11661 -2.08902 D52 -0.96720 -0.00049 0.00000 -0.12043 -0.12043 -1.08763 D53 2.19041 -0.00044 0.00000 -0.11712 -0.11712 2.07329 D54 1.12500 0.00033 0.00000 0.01365 0.01365 1.13866 D55 -0.98177 0.00017 0.00000 0.01085 0.01085 -0.97092 D56 -3.06828 0.00042 0.00000 0.01534 0.01534 -3.05294 D57 -1.08433 -0.00025 0.00000 -0.00101 -0.00102 -1.08535 D58 3.09208 -0.00041 0.00000 -0.00381 -0.00382 3.08826 D59 1.00557 -0.00015 0.00000 0.00068 0.00067 1.00624 D60 -3.12050 0.00005 0.00000 0.00574 0.00574 -3.11476 D61 1.05591 -0.00011 0.00000 0.00294 0.00294 1.05885 D62 -1.03060 0.00015 0.00000 0.00743 0.00742 -1.02317 D63 1.92568 -0.00017 0.00000 -0.00020 -0.00021 1.92547 D64 -1.24964 -0.00031 0.00000 -0.01067 -0.01069 -1.26032 D65 -2.16744 0.00046 0.00000 0.01399 0.01400 -2.15344 D66 0.94043 0.00032 0.00000 0.00352 0.00352 0.94395 D67 -0.11256 -0.00007 0.00000 0.00348 0.00348 -0.10908 D68 2.99531 -0.00021 0.00000 -0.00700 -0.00700 2.98832 D69 0.01345 -0.00024 0.00000 -0.00980 -0.00981 0.00364 D70 -3.13028 -0.00001 0.00000 0.00009 0.00009 -3.13020 D71 3.13974 -0.00029 0.00000 -0.01296 -0.01296 3.12678 D72 -0.00400 -0.00006 0.00000 -0.00307 -0.00307 -0.00706 D73 3.13012 0.00003 0.00000 0.00093 0.00093 3.13106 D74 -0.00183 -0.00008 0.00000 -0.00447 -0.00448 -0.00631 D75 0.00338 0.00008 0.00000 0.00402 0.00402 0.00740 D76 -3.12857 -0.00004 0.00000 -0.00138 -0.00139 -3.12996 D77 -3.14152 0.00023 0.00000 0.00992 0.00991 -3.13161 D78 0.00101 0.00019 0.00000 0.00807 0.00807 0.00909 D79 0.00216 0.00000 0.00000 0.00028 0.00029 0.00245 D80 -3.13849 -0.00004 0.00000 -0.00156 -0.00155 -3.14005 D81 -0.00106 -0.00004 0.00000 -0.00221 -0.00221 -0.00327 D82 -3.14135 -0.00003 0.00000 -0.00154 -0.00154 3.14030 D83 3.13071 0.00008 0.00000 0.00334 0.00333 3.13404 D84 -0.00958 0.00009 0.00000 0.00401 0.00400 -0.00558 D85 0.00398 -0.00009 0.00000 -0.00503 -0.00504 -0.00106 D86 -3.13403 -0.00005 0.00000 -0.00307 -0.00306 -3.13709 D87 3.14056 -0.00002 0.00000 -0.00072 -0.00074 3.13982 D88 0.00256 0.00002 0.00000 0.00125 0.00124 0.00379 D89 -3.02069 -0.00001 0.00000 -0.00099 -0.00099 -3.02168 D90 0.12211 0.00001 0.00000 -0.00033 -0.00033 0.12179 D91 0.12611 -0.00008 0.00000 -0.00546 -0.00546 0.12065 D92 -3.01427 -0.00006 0.00000 -0.00480 -0.00480 -3.01907 D93 3.14139 0.00002 0.00000 0.00073 0.00073 -3.14107 D94 0.00047 0.00004 0.00000 0.00177 0.00177 0.00224 D95 -0.00115 0.00006 0.00000 0.00258 0.00258 0.00143 D96 3.14112 0.00008 0.00000 0.00362 0.00363 -3.13844 D97 3.14129 0.00000 0.00000 0.00021 0.00021 3.14150 D98 -0.00098 -0.00002 0.00000 -0.00084 -0.00085 -0.00183 D99 -0.00158 -0.00001 0.00000 -0.00046 -0.00046 -0.00204 D100 3.13933 -0.00003 0.00000 -0.00151 -0.00151 3.13782 D101 -3.13491 -0.00001 0.00000 -0.00019 -0.00019 -3.13510 D102 0.01606 -0.00005 0.00000 -0.00222 -0.00223 0.01383 D103 0.00549 -0.00002 0.00000 -0.00084 -0.00084 0.00465 D104 -3.12673 -0.00006 0.00000 -0.00287 -0.00287 -3.12960 D105 3.13560 0.00001 0.00000 0.00066 0.00066 3.13626 D106 -0.00550 0.00003 0.00000 0.00131 0.00131 -0.00419 D107 -0.00483 0.00003 0.00000 0.00131 0.00131 -0.00352 D108 3.13726 0.00004 0.00000 0.00196 0.00196 3.13922 D109 -0.00258 -0.00000 0.00000 -0.00002 -0.00002 -0.00260 D110 -3.13950 -0.00002 0.00000 -0.00091 -0.00091 -3.14041 D111 3.12978 0.00004 0.00000 0.00199 0.00199 3.13178 D112 -0.00714 0.00002 0.00000 0.00111 0.00111 -0.00603 D113 0.00127 -0.00002 0.00000 -0.00092 -0.00092 0.00036 D114 -3.13979 0.00000 0.00000 0.00020 0.00020 -3.13960 D115 -3.14082 -0.00004 0.00000 -0.00157 -0.00157 3.14080 D116 0.00130 -0.00001 0.00000 -0.00046 -0.00046 0.00084 D117 -0.00108 0.00001 0.00000 0.00043 0.00043 -0.00065 D118 -3.14122 -0.00002 0.00000 -0.00076 -0.00076 3.14121 D119 3.13587 0.00003 0.00000 0.00129 0.00129 3.13716 D120 -0.00427 0.00000 0.00000 0.00010 0.00010 -0.00416 D121 0.00173 0.00000 0.00000 0.00003 0.00004 0.00176 D122 -3.14132 0.00003 0.00000 0.00123 0.00123 -3.14009 D123 -3.14039 -0.00002 0.00000 -0.00107 -0.00107 -3.14146 D124 -0.00025 0.00000 0.00000 0.00012 0.00012 -0.00013 Item Value Threshold Converged? Maximum Force 0.004064 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.630082 0.001800 NO RMS Displacement 0.103772 0.001200 NO Predicted change in Energy=-6.080771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757235 -1.683623 2.585608 2 9 0 -3.553587 -1.371283 1.700790 3 9 0 -7.046551 -1.281152 -1.429918 4 8 0 -0.939220 0.310551 -1.271871 5 7 0 -2.118331 2.108696 0.697709 6 7 0 1.548851 -1.005622 0.237973 7 7 0 -1.712278 2.820030 -0.389960 8 7 0 -3.376585 3.902011 0.670532 9 7 0 8.689551 0.921338 -1.651159 10 6 0 -1.606541 -0.197996 -0.129040 11 6 0 -0.899979 -1.546897 0.274404 12 6 0 -1.486643 0.835776 1.025969 13 6 0 -3.086039 -0.486668 -0.463770 14 6 0 -0.832775 -2.530308 -0.907982 15 6 0 0.475610 -1.357875 0.874329 16 6 0 -3.982234 -1.051904 0.443918 17 6 0 -3.599939 -0.206319 -1.735142 18 6 0 2.663230 -0.956637 1.056501 19 6 0 -5.308008 -1.329037 0.155761 20 6 0 -4.924754 -0.464263 -2.077403 21 6 0 -3.110795 2.775282 1.316436 22 6 0 2.420551 -1.294516 2.364207 23 6 0 -5.754072 -1.021781 -1.119228 24 6 0 3.963986 -0.562419 0.485323 25 6 0 -2.500273 3.883465 -0.367118 26 6 0 5.147771 -0.634677 1.239182 27 6 0 4.039261 -0.099962 -0.839690 28 6 0 6.364207 -0.254670 0.695829 29 6 0 5.251566 0.281833 -1.394392 30 6 0 6.424995 0.208184 -0.629017 31 6 0 7.676408 0.601439 -1.193287 32 1 0 -1.523029 -1.992965 1.051491 33 1 0 -0.429451 1.026482 1.211371 34 1 0 -1.944798 0.468009 1.940760 35 1 0 -0.196834 -2.137576 -1.699890 36 1 0 -1.828797 -2.715280 -1.314011 37 1 0 -0.420563 -3.483208 -0.570022 38 1 0 -1.119968 1.265814 -1.332931 39 1 0 -2.933932 0.222358 -2.471215 40 1 0 -5.961017 -1.767272 0.898674 41 1 0 -5.306605 -0.240248 -3.065192 42 1 0 -3.593254 2.414658 2.211677 43 1 0 3.106658 -1.332443 3.195229 44 1 0 -2.434550 4.660224 -1.113774 45 1 0 5.125869 -0.997041 2.259223 46 1 0 3.134253 -0.042840 -1.428589 47 1 0 7.268141 -0.316980 1.288740 48 1 0 5.294863 0.638127 -2.416256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.411763 0.000000 3 F 8.785528 4.691508 0.000000 4 O 4.662064 4.301185 6.313318 0.000000 5 N 5.120033 3.895688 6.348639 2.915969 0.000000 6 N 2.568605 5.320565 8.760063 3.194125 4.833069 7 N 5.935941 5.032769 6.808500 2.769995 1.361580 8 N 7.208003 5.375908 6.689223 4.755235 2.190872 9 N 9.362566 12.899074 15.891029 9.655576 11.123728 10 C 3.894078 2.918196 5.697299 1.417745 2.503252 11 C 2.847230 3.017790 6.384018 2.417151 3.876459 12 C 3.716832 3.098185 6.436251 2.419834 1.458462 13 C 5.049967 2.384631 4.153348 2.428460 3.003565 14 C 3.930672 3.943583 6.359545 2.866047 5.074570 15 C 1.764625 4.113107 7.867550 3.064566 4.333225 16 C 5.239130 1.365822 3.599146 3.749687 3.678035 17 C 6.311599 3.628349 3.623197 2.749764 3.670589 18 C 2.549410 6.263853 10.028331 4.472664 5.691074 19 C 6.543475 2.338139 2.353551 4.879825 4.720779 20 C 7.450873 4.120380 2.364015 4.139287 4.711409 21 C 6.037739 4.187815 6.283891 4.182101 1.346159 22 C 1.722511 6.011352 10.199097 5.204360 5.912742 23 C 7.520703 3.593993 1.354364 4.998121 5.130279 24 C 3.993939 7.658037 11.198958 5.281216 6.646394 25 C 7.093830 5.744396 6.962144 4.002646 2.104647 26 C 4.710622 8.744673 12.499740 6.652090 7.785597 27 C 5.001234 8.106888 11.164175 5.014038 6.719949 28 C 6.086978 10.030923 13.616934 7.584944 8.805621 29 C 6.316837 9.478590 12.397090 6.192065 7.875894 30 C 6.785002 10.367971 13.577264 7.392929 8.852151 31 C 8.208319 11.763507 14.844718 8.620895 10.088836 32 H 2.765649 2.220640 6.096996 3.323406 4.159707 33 H 3.262120 3.968505 7.489165 2.634181 2.070592 34 H 3.513735 2.455358 6.359946 3.370012 2.065707 35 H 4.413821 4.839382 6.908326 2.593774 5.241322 36 H 4.791545 3.724280 5.412496 3.154169 5.234654 37 H 3.818863 4.408249 7.035068 3.892840 5.979879 38 H 5.251478 4.698962 6.451420 0.974128 2.414680 39 H 6.544383 4.508801 4.500941 2.329180 3.776977 40 H 6.927312 2.568251 2.614773 5.852099 5.461662 41 H 8.413384 5.202585 2.604806 4.753255 5.462788 42 H 5.988530 3.820461 6.232614 4.858628 2.135675 43 H 2.452499 6.825959 11.157162 6.246882 6.736435 44 H 8.007329 6.749303 7.527977 4.602245 3.145117 45 H 4.434285 8.705450 12.722354 7.138888 8.035071 46 H 4.945317 7.502331 10.255836 4.091775 6.061344 47 H 6.778014 10.880770 14.602436 8.620401 9.712831 48 H 7.141375 9.964078 12.528646 6.346708 8.174032 6 7 8 9 10 6 N 0.000000 7 N 5.066051 0.000000 8 N 6.966483 2.250610 0.000000 9 N 7.633583 10.648647 12.643824 0.000000 10 C 3.277721 3.031129 4.536786 10.468011 0.000000 11 C 2.508201 4.491243 5.998424 10.087569 1.575288 12 C 3.636744 2.448067 3.619394 10.522797 1.554704 13 C 4.716350 3.581469 4.542197 11.918762 1.544114 14 C 3.051233 5.446833 7.094886 10.155829 2.577818 15 C 1.296487 4.882640 6.522832 8.890541 2.586004 16 C 5.535111 4.565077 4.995942 12.994505 2.588698 17 C 5.571544 3.812030 4.766081 12.341403 2.559936 18 C 1.383557 5.958232 7.761108 6.868388 4.495774 19 C 6.864974 5.517413 5.599933 14.291984 3.880879 20 C 6.896491 4.894288 5.386309 13.691270 3.857143 21 C 6.096771 2.206727 1.325653 12.308205 3.632157 22 C 2.316073 6.449434 7.967385 7.767465 4.861698 23 C 7.427983 5.623829 5.753209 14.583446 4.342938 24 C 2.467892 6.665363 8.593569 5.394168 5.616139 25 C 6.376888 1.323764 1.358302 11.646249 4.184945 26 C 3.753964 7.851711 9.673135 4.829022 6.905320 27 C 2.860720 6.465973 8.561036 4.829775 5.691196 28 C 4.895020 8.709898 10.590641 3.506932 8.013517 29 C 4.246440 7.479736 9.581993 3.506371 6.990349 30 C 5.099194 8.549508 10.554817 2.584874 8.057327 31 C 6.494467 9.680645 11.684873 1.156910 9.377892 32 H 3.327627 5.027774 6.191247 10.958753 2.150009 33 H 2.998438 2.725201 4.152923 9.558312 2.163698 34 H 4.156519 3.319386 3.931395 11.233733 2.200466 35 H 2.843245 5.346994 7.225394 9.398253 2.866498 36 H 4.091465 5.613120 7.079732 11.134374 2.791106 37 H 3.266478 6.436751 8.050993 10.176593 3.520458 38 H 3.840541 1.911966 4.006958 9.820723 1.956744 39 H 5.379868 3.545696 4.858637 11.673321 2.724784 40 H 7.577252 6.384020 6.234750 15.111896 4.741338 41 H 7.648134 5.425989 5.902450 14.115280 4.723690 42 H 6.483445 3.235879 2.152741 12.962207 4.031370 43 H 3.358413 7.301969 8.706667 7.728887 5.878093 44 H 7.056664 2.105207 2.155473 11.747922 5.025694 45 H 4.108599 8.267312 9.940643 5.627707 7.188019 46 H 2.493567 5.723953 7.896782 5.642740 4.918132 47 H 5.855649 9.659544 11.467008 3.492398 8.988005 48 H 4.876417 7.613579 9.766023 3.491345 7.318458 11 12 13 14 15 11 C 0.000000 12 C 2.566350 0.000000 13 C 2.539261 2.554651 0.000000 14 C 1.539367 3.936779 3.074246 0.000000 15 C 1.512575 2.947123 3.903184 2.502619 0.000000 16 C 3.126348 3.182781 1.395190 3.732613 4.489014 17 C 3.622873 3.629837 1.399670 3.707063 4.974487 18 C 3.695475 4.520522 5.965415 4.307863 2.231560 19 C 4.415004 4.477332 2.455718 4.754189 5.828157 20 C 4.785594 4.810574 2.446465 4.730790 6.218938 21 C 4.965357 2.546355 3.716189 6.187625 5.490059 22 C 3.931525 4.647063 6.242804 4.776875 2.450826 23 C 5.077419 5.124776 2.798995 5.151645 6.549516 24 C 4.967076 5.653018 7.114026 5.368688 3.599007 25 C 5.697484 3.500935 4.410275 6.649028 6.153756 26 C 6.191786 6.798760 8.409374 6.631038 4.741858 27 C 5.266015 5.906937 7.145681 5.444996 4.149677 28 C 7.390254 7.933090 9.523951 7.716689 5.993705 29 C 6.631036 7.181118 8.424506 6.720412 5.535837 30 C 7.586285 8.107211 9.537813 7.762241 6.333070 31 C 8.962358 9.430881 10.841883 9.071683 7.743735 32 H 1.091344 2.829089 2.647252 2.145862 2.104586 33 H 2.778774 1.090137 3.486140 4.159938 2.572526 34 H 2.815712 1.087199 2.827649 4.282737 3.213954 35 H 2.177418 4.234942 3.549788 1.088934 2.772493 36 H 2.179652 4.266447 2.696346 1.091390 3.455672 37 H 2.166147 4.726239 4.011895 1.091858 2.721455 38 H 3.247040 2.425653 2.773458 3.830615 3.781747 39 H 3.847812 3.834217 2.134407 3.799438 5.031379 40 H 5.104154 5.178038 3.429534 5.490455 6.449679 41 H 5.681425 5.699783 3.429145 5.469285 7.085402 42 H 5.167270 2.887314 3.979066 6.465694 5.707553 43 H 4.962897 5.523158 7.242451 5.812947 3.508509 44 H 6.542958 4.483685 5.228521 7.369653 6.974173 45 H 6.368099 6.971761 8.666637 6.920082 4.865495 46 H 4.630054 5.305610 6.310300 4.711246 3.755147 47 H 8.322245 8.834260 10.502815 8.680395 6.884307 48 H 7.098594 7.607680 8.678529 7.061290 6.167428 16 17 18 19 20 16 C 0.000000 17 C 2.368431 0.000000 18 C 6.674318 6.898082 0.000000 19 C 1.384743 2.784512 8.030607 0.000000 20 C 2.755127 1.392412 8.224432 2.425230 0.000000 21 C 4.020951 4.294338 6.879982 4.797952 5.030233 22 C 6.688949 7.364451 1.372278 8.037976 8.623846 23 C 2.362994 2.384243 8.694194 1.385271 1.384448 24 C 7.961390 7.891150 1.474321 9.309468 9.251319 25 C 5.216499 4.450516 7.219074 5.943649 5.263642 26 C 9.174067 9.249461 2.511966 10.534669 10.605872 27 C 8.179134 7.692238 2.494573 9.480137 9.056391 28 C 10.380168 10.256519 3.784188 11.733991 11.626495 29 C 9.509012 8.871502 3.773615 10.793632 10.226468 30 C 10.537999 10.094287 4.283533 11.859270 11.461536 31 C 11.888562 11.318219 5.711489 13.196277 12.677013 32 H 2.702301 3.907810 4.312628 3.945782 4.868124 33 H 4.186997 4.500415 3.677148 5.519339 5.765943 34 H 2.949885 4.087355 4.903616 4.210319 5.088704 35 H 4.483732 3.913071 4.143944 5.497388 5.029485 36 H 3.239510 3.099868 5.374984 4.023284 3.903178 37 H 4.429990 4.712105 4.305684 5.390207 5.627962 38 H 4.089202 2.911908 4.996125 5.146760 4.245444 39 H 3.349728 1.081265 6.720345 3.865756 2.142407 40 H 2.152704 3.866296 8.663698 1.081846 3.410090 41 H 3.837524 2.163999 9.001101 3.400000 1.082460 42 H 3.910669 4.737821 7.200253 4.602437 5.334537 43 H 7.609258 8.399712 2.216306 8.946786 9.646655 44 H 6.119651 5.042566 7.889650 6.763115 5.778413 45 H 9.287405 9.629119 2.740942 10.648971 10.959252 46 H 7.427575 6.743148 2.689342 8.685404 8.096057 47 H 11.305962 11.281458 4.654923 12.667574 12.649874 48 H 9.854000 8.960720 4.639915 11.086292 10.284486 21 22 23 24 25 21 C 0.000000 22 C 6.946717 0.000000 23 C 5.228485 8.890060 0.000000 24 C 7.866609 2.539363 9.860338 0.000000 25 C 2.105983 7.647622 5.934166 7.891716 0.000000 26 C 8.935194 3.023044 11.160740 1.405300 9.026980 27 C 8.002451 3.783138 9.840593 1.405415 7.671800 28 C 9.967018 4.406493 12.277442 2.429008 9.840377 29 C 9.137558 4.962517 11.085991 2.429804 8.609184 30 C 10.065092 5.220446 12.250828 2.809296 9.655914 31 C 11.286632 6.623778 13.528419 4.237259 10.724695 32 H 5.032631 4.214604 4.853549 5.698627 6.123714 33 H 3.202959 3.852087 6.162683 4.728007 3.865524 34 H 2.659481 4.726740 5.108187 6.172019 4.159350 35 H 6.459533 4.906968 5.697812 4.956682 6.582936 36 H 6.221660 5.796966 4.279447 6.436517 6.700069 37 H 7.068576 4.633789 5.899709 5.372991 7.657299 38 H 3.641570 5.723583 5.172396 5.700446 3.112897 39 H 4.571105 7.372429 3.365849 7.545745 4.244878 40 H 5.378948 8.521853 2.161137 10.006409 6.746096 41 H 5.754448 9.502568 2.144248 9.932462 5.670989 42 H 1.079014 7.067326 5.251016 8.303925 3.162623 43 H 7.685050 1.078322 9.860202 2.944748 8.445927 44 H 3.149006 8.433699 6.580611 8.412751 1.079430 45 H 9.108343 2.723648 11.392439 2.164622 9.427356 46 H 7.380894 4.057260 8.947422 2.149762 6.949134 47 H 10.829828 5.060764 13.261716 3.409275 10.761390 48 H 9.442219 5.903354 11.247957 3.410528 8.688804 26 27 28 29 30 26 C 0.000000 27 C 2.415868 0.000000 28 C 1.385408 2.790542 0.000000 29 C 2.790425 1.386775 2.427927 0.000000 30 C 2.414929 2.414759 1.404687 1.402911 0.000000 31 C 3.720066 3.720998 2.454293 2.454068 1.427965 32 H 6.810268 6.172447 8.084347 7.553290 8.416665 33 H 5.819418 5.044315 6.932599 6.294319 7.144233 34 H 7.211980 6.622874 8.432774 7.933823 8.759263 35 H 6.281850 4.778735 7.234090 5.969248 7.106192 36 H 7.714933 6.441969 8.787455 7.688997 8.782991 37 H 6.511044 5.604382 7.619642 6.857708 7.777629 38 H 7.036489 5.359691 7.901938 6.447360 7.651179 39 H 8.933951 7.168765 9.834283 8.256238 9.538522 40 H 11.171566 10.286272 12.419350 11.626650 12.635251 41 H 11.312700 9.608213 12.261865 10.702295 11.990266 42 H 9.308582 8.595897 10.419892 9.786905 10.644406 43 H 2.911896 4.320801 4.245023 5.317060 5.292423 44 H 9.542744 8.040194 10.239579 8.850166 9.927093 45 H 1.082715 3.404222 2.128097 3.873011 3.388543 46 H 3.394337 1.081252 3.871773 2.142334 3.395778 47 H 2.144611 3.873368 1.082831 3.409450 2.159742 48 H 3.873485 2.146362 3.409642 1.083064 2.157840 31 32 33 34 35 31 C 0.000000 32 H 9.818330 0.000000 33 H 8.465695 3.215359 0.000000 34 H 10.119667 2.650487 1.772054 0.000000 35 H 8.351453 3.057744 4.305904 4.806119 0.000000 36 H 10.067974 2.492154 4.726152 4.554155 1.773682 37 H 9.090310 2.462836 4.848788 4.923356 1.771265 38 H 8.822535 4.058025 2.647181 3.468990 3.545405 39 H 10.693742 4.394059 4.525536 4.528162 3.695394 40 H 13.998802 4.446350 6.204922 4.713008 6.333677 41 H 13.144241 5.859568 6.609102 6.071485 5.619044 42 H 11.911626 5.005896 3.596845 2.565199 6.896293 43 H 6.624318 5.144503 4.690873 5.507497 5.960158 44 H 10.895482 7.055789 4.757184 5.210058 7.180597 45 H 4.580416 6.830690 6.004517 7.227871 6.731015 46 H 4.593651 5.625305 4.562107 6.116390 3.944320 47 H 2.677805 8.952647 7.814333 9.269282 8.244533 48 H 2.677453 8.088978 6.788097 8.451344 6.194872 36 37 38 39 40 36 H 0.000000 37 H 1.768150 0.000000 38 H 4.043750 4.860495 0.000000 39 H 3.345171 4.864440 2.382217 0.000000 40 H 4.782253 5.983154 6.133142 4.947527 0.000000 41 H 4.613845 6.373073 4.774608 2.489255 4.297941 42 H 6.469934 7.251802 4.472273 5.212519 4.981848 43 H 6.826726 5.589650 6.717108 8.427023 9.364079 44 H 7.403046 8.406383 3.646665 4.667620 7.602540 45 H 8.005481 6.704369 7.552124 9.424668 11.196580 46 H 5.637989 5.020954 4.451980 6.162813 9.545352 47 H 9.761170 8.520338 8.929658 10.886251 13.314133 48 H 7.950271 7.284234 6.535873 8.239475 11.977877 41 42 43 44 45 41 H 0.000000 42 H 6.150564 0.000000 43 H 10.543659 7.739313 0.000000 44 H 6.005943 4.176576 9.229547 0.000000 45 H 11.737063 9.362962 2.250737 10.027048 0.000000 46 H 8.600321 8.034313 4.800367 7.295854 4.298487 47 H 13.307398 11.237596 4.688689 11.166327 2.448193 48 H 10.657569 10.177055 6.337203 8.810081 4.956050 46 47 48 46 H 0.000000 47 H 4.954600 0.000000 48 H 2.471323 4.305004 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): 0.2650977 0.0620521 0.0586530 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 3070.8956682768 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.03D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-97453.chk" B after Tr= 0.014761 -0.016055 -0.014667 Rot= 0.999999 0.000881 0.000289 -0.001050 Ang= 0.16 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= 43024107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 397. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2541 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 397. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2747 1514. Error on total polarization charges = 0.02224 SCF Done: E(RB3LYP) = -1795.82469236 A.U. after 15 cycles NFock= 15 Conv=0.90D-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 0.000233810 -0.000024808 -0.000542462 2 9 -0.001091437 0.001688971 0.000113150 3 9 -0.001516461 -0.000327797 -0.000369943 4 8 0.000811856 -0.003027934 -0.000124204 5 7 -0.000951621 0.000795123 0.000456399 6 7 0.000966246 0.000517245 -0.000626302 7 7 -0.000286567 0.000300638 -0.000758566 8 7 -0.001048608 0.002026377 0.000226580 9 7 0.000321521 0.000058210 -0.000088224 10 6 -0.000122530 -0.001552594 -0.000380468 11 6 0.000059117 0.000571232 0.000362795 12 6 0.000881627 -0.000863916 -0.000781592 13 6 -0.000108318 0.000156811 -0.000250409 14 6 0.000161601 0.000463183 0.000140533 15 6 -0.000629894 -0.000076341 0.000611580 16 6 0.000162527 -0.000175322 0.000795459 17 6 0.000312473 0.000735379 0.000991056 18 6 -0.000063074 -0.000262273 -0.000477100 19 6 -0.000626054 0.000020103 -0.000263193 20 6 -0.000900062 -0.000077441 -0.000233795 21 6 0.000905662 -0.000561094 -0.001467836 22 6 -0.000366986 0.000003031 0.000374952 23 6 0.002314851 0.000487419 0.000579205 24 6 -0.000494254 0.000073291 -0.000273801 25 6 -0.000549522 -0.001369970 0.002045797 26 6 0.000035754 -0.000019633 0.000081886 27 6 -0.000150472 -0.000386746 0.000831867 28 6 0.000188654 0.000094240 -0.000183839 29 6 0.000223288 0.000154336 -0.000256476 30 6 0.000145238 -0.000052988 0.000220640 31 6 -0.000374413 -0.000029276 -0.000008364 32 1 0.001270142 0.000213413 -0.000646242 33 1 0.000009751 -0.000063846 0.000410822 34 1 -0.000639824 -0.000249505 0.000402369 35 1 0.000064297 -0.000071072 -0.000401304 36 1 0.000101371 -0.000016573 -0.000069712 37 1 0.000092655 -0.000013202 -0.000044699 38 1 0.001236215 0.001406415 0.000214498 39 1 -0.000417161 -0.000504730 -0.000428959 40 1 0.000084595 -0.000040921 -0.000019873 41 1 0.000159834 0.000018896 0.000040897 42 1 -0.000049195 0.000050954 -0.000159969 43 1 -0.000174439 0.000027386 0.000024717 44 1 -0.000080638 -0.000153996 0.000134347 45 1 0.000055741 0.000053771 -0.000123389 46 1 -0.000065887 0.000064038 -0.000159874 47 1 -0.000064010 -0.000004484 -0.000033388 48 1 -0.000027400 -0.000053998 0.000114434 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027934 RMS 0.000653282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003569991 RMS 0.000758826 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= 3.44D-04 DEPred=-6.08D-04 R=-5.67D-01 Trust test=-5.67D-01 RLast= 4.01D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00213 0.00230 0.00251 0.00618 0.00670 Eigenvalues --- 0.00931 0.01107 0.01164 0.01339 0.01564 Eigenvalues --- 0.01594 0.01626 0.01695 0.01697 0.01753 Eigenvalues --- 0.01925 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02136 0.02141 0.02154 0.02156 0.02161 Eigenvalues --- 0.02186 0.02195 0.02198 0.02227 0.02238 Eigenvalues --- 0.02279 0.02284 0.02287 0.02336 0.02434 Eigenvalues --- 0.02451 0.02491 0.02534 0.03494 0.04546 Eigenvalues --- 0.04826 0.04930 0.05378 0.05483 0.05623 Eigenvalues --- 0.05775 0.06311 0.06953 0.09354 0.12755 Eigenvalues --- 0.14771 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.17002 Eigenvalues --- 0.17134 0.18319 0.18680 0.21367 0.22026 Eigenvalues --- 0.22324 0.22701 0.23256 0.23607 0.23713 Eigenvalues --- 0.23919 0.23997 0.24486 0.24634 0.24985 Eigenvalues --- 0.24995 0.24996 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25672 0.26676 0.27323 0.28312 Eigenvalues --- 0.28453 0.28614 0.31206 0.32142 0.34493 Eigenvalues --- 0.34570 0.34630 0.34744 0.34950 0.35084 Eigenvalues --- 0.35260 0.35585 0.35624 0.35637 0.35720 Eigenvalues --- 0.35745 0.35792 0.35802 0.36079 0.36107 Eigenvalues --- 0.36230 0.37289 0.40720 0.41382 0.42120 Eigenvalues --- 0.42276 0.42738 0.43158 0.44814 0.45110 Eigenvalues --- 0.46387 0.46423 0.46722 0.46951 0.47349 Eigenvalues --- 0.47617 0.47894 0.48199 0.48454 0.50486 Eigenvalues --- 0.51271 0.52582 0.53198 0.54068 0.56799 Eigenvalues --- 0.60557 0.65418 1.30062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.46990222D-03. DidBck=T Rises=T En-DIIS coefs: 0.43844 0.56156 Iteration 1 RMS(Cart)= 0.08522171 RMS(Int)= 0.00217854 Iteration 2 RMS(Cart)= 0.00387474 RMS(Int)= 0.00000870 Iteration 3 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33466 -0.00053 0.00220 -0.00491 -0.00270 3.33195 R2 3.25507 -0.00043 0.00237 -0.00509 -0.00272 3.25236 R3 2.58103 -0.00063 0.00144 -0.00323 -0.00180 2.57923 R4 2.55938 0.00159 -0.00395 0.00869 0.00474 2.56412 R5 2.67915 0.00031 -0.00378 0.00754 0.00376 2.68291 R6 1.84084 0.00114 0.00000 0.00082 0.00082 1.84165 R7 2.57301 -0.00044 -0.00188 0.00333 0.00145 2.57446 R8 2.75609 0.00174 -0.00104 0.00376 0.00272 2.75882 R9 2.54387 -0.00007 0.00297 -0.00575 -0.00278 2.54109 R10 2.45000 0.00085 -0.00242 0.00514 0.00272 2.45272 R11 2.61454 -0.00028 -0.00206 0.00377 0.00170 2.61625 R12 2.50155 0.00042 0.00117 -0.00198 -0.00081 2.50074 R13 2.50512 0.00002 -0.00385 0.00739 0.00355 2.50867 R14 2.56682 -0.00073 -0.00181 0.00295 0.00114 2.56796 R15 2.18624 0.00033 -0.00092 0.00186 0.00094 2.18719 R16 2.97686 -0.00071 -0.00156 0.00194 0.00038 2.97725 R17 2.93796 0.00016 -0.00103 0.00220 0.00117 2.93914 R18 2.91795 0.00098 -0.00038 0.00205 0.00167 2.91962 R19 2.90898 0.00007 -0.00049 0.00104 0.00055 2.90953 R20 2.85835 -0.00039 -0.00147 0.00235 0.00088 2.85923 R21 2.06234 -0.00127 0.00113 -0.00357 -0.00244 2.05990 R22 2.06006 0.00007 0.00048 -0.00085 -0.00037 2.05969 R23 2.05451 0.00069 0.00092 -0.00102 -0.00010 2.05441 R24 2.63653 0.00086 -0.00052 0.00174 0.00122 2.63775 R25 2.64499 0.00007 -0.00061 0.00126 0.00065 2.64564 R26 2.05779 0.00030 -0.00013 0.00058 0.00045 2.05823 R27 2.06243 -0.00006 0.00020 -0.00046 -0.00026 2.06217 R28 2.06331 0.00003 0.00031 -0.00055 -0.00025 2.06307 R29 2.61679 0.00023 0.00013 -0.00006 0.00007 2.61686 R30 2.63128 0.00029 -0.00007 0.00036 0.00029 2.63156 R31 2.04329 -0.00016 0.00034 -0.00082 -0.00049 2.04281 R32 2.59323 0.00037 0.00037 -0.00045 -0.00008 2.59315 R33 2.78606 -0.00025 -0.00022 0.00015 -0.00007 2.78600 R34 2.61778 -0.00050 0.00030 -0.00099 -0.00069 2.61709 R35 2.04439 -0.00005 -0.00018 0.00030 0.00012 2.04451 R36 2.61623 -0.00055 0.00024 -0.00093 -0.00069 2.61554 R37 2.04555 -0.00009 -0.00019 0.00026 0.00008 2.04563 R38 2.03904 -0.00013 0.00027 -0.00065 -0.00039 2.03866 R39 2.03773 -0.00009 -0.00029 0.00045 0.00017 2.03790 R40 2.65563 0.00021 -0.00136 0.00279 0.00143 2.65706 R41 2.65585 -0.00053 -0.00194 0.00329 0.00134 2.65719 R42 2.03983 -0.00021 -0.00036 0.00047 0.00011 2.03994 R43 2.61804 0.00021 0.00055 -0.00089 -0.00034 2.61770 R44 2.04603 -0.00013 0.00059 -0.00127 -0.00069 2.04535 R45 2.62062 0.00029 0.00069 -0.00111 -0.00042 2.62021 R46 2.04327 0.00014 0.00076 -0.00130 -0.00054 2.04273 R47 2.65447 -0.00018 -0.00138 0.00251 0.00113 2.65560 R48 2.04625 -0.00007 0.00015 -0.00036 -0.00021 2.04604 R49 2.65112 -0.00002 -0.00097 0.00184 0.00088 2.65199 R50 2.04669 -0.00013 0.00003 -0.00020 -0.00017 2.04653 R51 2.69846 -0.00000 0.00192 -0.00369 -0.00177 2.69669 A1 1.55856 0.00006 -0.00188 0.00364 0.00175 1.56031 A2 1.89120 0.00108 0.00126 0.00014 0.00139 1.89259 A3 2.10203 0.00261 0.00035 0.00329 0.00364 2.10568 A4 1.90533 -0.00055 -0.00097 0.00098 0.00002 1.90535 A5 2.27582 -0.00207 0.00061 -0.00428 -0.00367 2.27216 A6 1.96708 -0.00043 0.00108 -0.00262 -0.00154 1.96554 A7 1.80122 -0.00073 -0.00346 0.00549 0.00203 1.80325 A8 1.80417 -0.00184 -0.00446 0.00552 0.00106 1.80523 A9 1.87809 -0.00327 -0.00418 -0.00047 -0.00466 1.87343 A10 1.90080 0.00250 0.00137 0.00272 0.00409 1.90489 A11 1.92124 0.00090 0.00311 -0.00195 0.00116 1.92240 A12 1.92252 0.00020 -0.00010 -0.00071 -0.00081 1.92171 A13 1.90201 0.00323 0.00097 0.00566 0.00662 1.90864 A14 1.93826 -0.00357 -0.00125 -0.00512 -0.00636 1.93189 A15 1.94969 -0.00029 -0.00278 0.00411 0.00136 1.95106 A16 1.98502 -0.00018 -0.00352 0.00513 0.00164 1.98665 A17 1.85073 0.00051 0.00243 -0.00121 0.00121 1.85193 A18 1.92280 0.00007 -0.00197 0.00243 0.00049 1.92328 A19 1.88676 0.00011 0.00506 -0.00812 -0.00307 1.88369 A20 1.86279 -0.00019 0.00165 -0.00372 -0.00207 1.86072 A21 1.96030 0.00228 0.00065 0.00286 0.00350 1.96380 A22 1.88139 0.00037 0.00423 -0.00138 0.00281 1.88420 A23 1.87769 -0.00179 -0.00216 -0.00434 -0.00650 1.87119 A24 1.89385 -0.00022 -0.00208 0.00786 0.00576 1.89961 A25 1.94731 -0.00090 -0.00196 -0.00170 -0.00365 1.94366 A26 1.90154 0.00028 0.00160 -0.00359 -0.00198 1.89956 A27 2.15337 0.00052 0.00064 -0.00039 0.00020 2.15357 A28 2.10744 0.00005 -0.00063 0.00131 0.00064 2.10808 A29 2.02223 -0.00056 0.00001 -0.00069 -0.00070 2.02153 A30 1.93230 0.00035 -0.00417 0.00879 0.00462 1.93692 A31 1.93284 0.00007 0.00043 -0.00067 -0.00024 1.93260 A32 1.91375 -0.00002 0.00150 -0.00289 -0.00139 1.91236 A33 1.90027 -0.00023 0.00073 -0.00197 -0.00125 1.89902 A34 1.89587 -0.00016 0.00058 -0.00147 -0.00089 1.89498 A35 1.88787 -0.00003 0.00105 -0.00205 -0.00100 1.88686 A36 1.97581 0.00020 0.00074 -0.00106 -0.00032 1.97549 A37 2.10216 -0.00037 0.00093 -0.00240 -0.00146 2.10070 A38 2.20448 0.00016 -0.00150 0.00307 0.00158 2.20606 A39 2.08499 0.00058 -0.00034 0.00153 0.00117 2.08615 A40 2.03216 -0.00059 0.00033 -0.00155 -0.00123 2.03093 A41 2.16602 0.00002 0.00002 0.00006 0.00008 2.16610 A42 2.13590 0.00032 -0.00039 0.00130 0.00091 2.13681 A43 2.06191 0.00044 -0.00264 0.00618 0.00354 2.06545 A44 2.08537 -0.00076 0.00301 -0.00749 -0.00447 2.08089 A45 1.99612 0.00011 -0.00037 0.00085 0.00049 1.99661 A46 2.08391 -0.00030 -0.00393 0.00709 0.00316 2.08707 A47 2.20315 0.00019 0.00429 -0.00794 -0.00365 2.19950 A48 2.04365 0.00005 0.00086 -0.00161 -0.00075 2.04290 A49 2.11305 -0.00008 0.00043 -0.00097 -0.00054 2.11252 A50 2.12648 0.00003 -0.00129 0.00258 0.00128 2.12776 A51 2.06510 -0.00008 0.00139 -0.00291 -0.00152 2.06358 A52 2.11953 -0.00010 0.00087 -0.00188 -0.00101 2.11852 A53 2.09855 0.00018 -0.00226 0.00478 0.00253 2.10108 A54 1.92276 0.00149 0.00347 -0.00426 -0.00078 1.92198 A55 2.14778 -0.00067 -0.00068 0.00026 -0.00042 2.14736 A56 2.21263 -0.00082 -0.00279 0.00398 0.00118 2.21381 A57 1.92716 0.00005 0.00043 -0.00082 -0.00039 1.92677 A58 2.10297 -0.00017 0.00037 -0.00105 -0.00067 2.10230 A59 2.25304 0.00011 -0.00080 0.00186 0.00107 2.25411 A60 2.06684 -0.00013 0.00061 -0.00131 -0.00070 2.06614 A61 2.08289 -0.00013 0.00128 -0.00258 -0.00130 2.08159 A62 2.13345 0.00026 -0.00188 0.00389 0.00200 2.13545 A63 2.11955 0.00039 0.00367 -0.00643 -0.00276 2.11679 A64 2.09497 -0.00023 -0.00347 0.00632 0.00285 2.09782 A65 2.06866 -0.00016 -0.00020 0.00011 -0.00009 2.06858 A66 1.99127 0.00163 0.00543 -0.00776 -0.00233 1.98894 A67 2.12929 -0.00077 -0.00220 0.00300 0.00079 2.13008 A68 2.16262 -0.00085 -0.00323 0.00477 0.00154 2.16416 A69 2.11196 0.00008 0.00015 -0.00014 0.00001 2.11197 A70 2.10082 0.00001 -0.00072 0.00144 0.00072 2.10154 A71 2.07037 -0.00010 0.00057 -0.00129 -0.00072 2.06965 A72 2.11125 0.00014 -0.00100 0.00212 0.00113 2.11238 A73 2.07835 0.00004 -0.00278 0.00549 0.00271 2.08106 A74 2.09358 -0.00018 0.00378 -0.00761 -0.00383 2.08975 A75 2.09241 0.00001 0.00139 -0.00264 -0.00125 2.09116 A76 2.09721 -0.00002 0.00159 -0.00308 -0.00149 2.09572 A77 2.09355 0.00001 -0.00298 0.00572 0.00274 2.09630 A78 2.09269 0.00004 0.00251 -0.00477 -0.00226 2.09043 A79 2.09776 -0.00004 0.00031 -0.00066 -0.00036 2.09740 A80 2.09274 0.00000 -0.00282 0.00543 0.00261 2.09536 A81 2.08938 -0.00011 -0.00286 0.00532 0.00246 2.09185 A82 2.09597 0.00014 0.00091 -0.00155 -0.00064 2.09534 A83 2.09783 -0.00002 0.00195 -0.00377 -0.00182 2.09600 A84 3.14266 -0.00013 -0.00136 -0.00028 -0.00164 3.14102 A85 3.14042 0.00004 0.00042 0.00005 0.00047 3.14089 D1 0.00750 0.00007 0.00070 0.00034 0.00104 0.00853 D2 3.11034 0.00004 0.00581 -0.00975 -0.00394 3.10640 D3 -0.00336 -0.00011 -0.00194 0.00127 -0.00067 -0.00403 D4 3.13322 -0.00006 -0.00094 0.00049 -0.00045 3.13277 D5 -2.77248 0.00171 0.01928 -0.01361 0.00567 -2.76680 D6 -0.68871 0.00147 0.01753 -0.01322 0.00431 -0.68440 D7 1.44011 -0.00076 0.01885 -0.01905 -0.00020 1.43991 D8 3.13592 0.00014 -0.00037 0.00246 0.00211 3.13802 D9 -0.00674 0.00022 0.00338 -0.00252 0.00088 -0.00586 D10 -1.02292 -0.00067 0.00030 -0.00568 -0.00538 -1.02831 D11 1.06245 0.00067 0.00089 0.00485 0.00575 1.06819 D12 3.11068 0.00024 0.00384 -0.00237 0.00148 3.11216 D13 2.11999 -0.00078 -0.00436 0.00049 -0.00387 2.11612 D14 -2.07782 0.00055 -0.00377 0.01102 0.00726 -2.07056 D15 -0.02959 0.00013 -0.00082 0.00380 0.00299 -0.02660 D16 0.00339 -0.00028 -0.00362 0.00201 -0.00160 0.00179 D17 -3.13296 -0.00012 -0.00392 0.00521 0.00130 -3.13166 D18 -3.13941 -0.00018 0.00063 -0.00362 -0.00298 3.14080 D19 0.00742 -0.00001 0.00034 -0.00042 -0.00007 0.00735 D20 -0.00945 -0.00001 0.00076 -0.00184 -0.00109 -0.01053 D21 -3.10958 0.00004 -0.00477 0.00910 0.00433 -3.10525 D22 0.00692 -0.00008 -0.00235 0.00292 0.00057 0.00749 D23 -3.13402 0.00000 -0.00014 0.00059 0.00046 -3.13356 D24 0.00808 -0.00008 -0.00212 0.00220 0.00009 0.00817 D25 -3.13829 -0.00003 -0.00212 0.00338 0.00126 -3.13703 D26 0.00146 0.00022 0.00215 -0.00060 0.00155 0.00301 D27 3.13757 0.00004 0.00247 -0.00398 -0.00150 3.13607 D28 -0.00617 -0.00008 0.00004 -0.00106 -0.00102 -0.00719 D29 3.14030 -0.00013 0.00004 -0.00225 -0.00221 3.13809 D30 -0.93979 0.00028 0.03587 -0.05023 -0.01435 -0.95413 D31 1.25026 0.00000 0.02819 -0.03943 -0.01125 1.23902 D32 -2.99134 -0.00000 0.02983 -0.04194 -0.01211 -3.00345 D33 -3.00964 -0.00091 0.03674 -0.05282 -0.01607 -3.02572 D34 -0.81959 -0.00119 0.02906 -0.04202 -0.01297 -0.83256 D35 1.22199 -0.00120 0.03070 -0.04453 -0.01384 1.20815 D36 1.14312 0.00129 0.03772 -0.04968 -0.01195 1.13117 D37 -2.95002 0.00101 0.03004 -0.03888 -0.00885 -2.95887 D38 -0.90844 0.00100 0.03168 -0.04140 -0.00972 -0.91815 D39 1.07847 0.00269 0.04368 0.01718 0.06087 1.13934 D40 -0.99962 0.00098 0.03940 0.01200 0.05138 -0.94824 D41 -3.09473 0.00134 0.03996 0.01238 0.05235 -3.04238 D42 3.13435 0.00033 0.03937 0.01781 0.05719 -3.09165 D43 1.05626 -0.00137 0.03509 0.01262 0.04770 1.10396 D44 -1.03885 -0.00102 0.03565 0.01301 0.04866 -0.99019 D45 -1.04001 0.00218 0.03970 0.02108 0.06079 -0.97921 D46 -3.11809 0.00048 0.03541 0.01590 0.05130 -3.06679 D47 1.06998 0.00083 0.03598 0.01629 0.05227 1.12225 D48 3.08911 0.00075 0.06465 0.04927 0.11392 -3.08015 D49 -0.03316 0.00004 0.06279 0.03417 0.09696 0.06380 D50 1.03325 0.00227 0.06735 0.04761 0.11495 1.14820 D51 -2.08902 0.00155 0.06548 0.03251 0.09799 -1.99103 D52 -1.08763 0.00216 0.06763 0.04803 0.11567 -0.97197 D53 2.07329 0.00144 0.06577 0.03293 0.09870 2.17199 D54 1.13866 -0.00034 -0.00767 0.00783 0.00016 1.13882 D55 -0.97092 -0.00034 -0.00609 0.00490 -0.00120 -0.97211 D56 -3.05294 -0.00033 -0.00861 0.00968 0.00107 -3.05187 D57 -1.08535 0.00006 0.00057 -0.00400 -0.00343 -1.08878 D58 3.08826 0.00007 0.00214 -0.00694 -0.00479 3.08347 D59 1.00624 0.00007 -0.00038 -0.00215 -0.00252 1.00372 D60 -3.11476 0.00018 -0.00322 0.00376 0.00053 -3.11423 D61 1.05885 0.00019 -0.00165 0.00082 -0.00083 1.05802 D62 -1.02317 0.00019 -0.00417 0.00561 0.00144 -1.02173 D63 1.92547 0.00032 0.00012 0.00291 0.00303 1.92850 D64 -1.26032 0.00029 0.00600 -0.00872 -0.00271 -1.26303 D65 -2.15344 -0.00015 -0.00786 0.01440 0.00653 -2.14691 D66 0.94395 -0.00018 -0.00198 0.00277 0.00079 0.94475 D67 -0.10908 -0.00008 -0.00196 0.00393 0.00197 -0.10710 D68 2.98832 -0.00011 0.00393 -0.00770 -0.00377 2.98455 D69 0.00364 0.00077 0.00551 -0.00178 0.00374 0.00738 D70 -3.13020 -0.00030 -0.00005 -0.00825 -0.00829 -3.13848 D71 3.12678 0.00146 0.00728 0.01266 0.01995 -3.13646 D72 -0.00706 0.00039 0.00172 0.00620 0.00792 0.00085 D73 3.13106 0.00019 -0.00052 0.00733 0.00680 3.13786 D74 -0.00631 0.00060 0.00252 0.00896 0.01149 0.00518 D75 0.00740 -0.00048 -0.00226 -0.00669 -0.00894 -0.00154 D76 -3.12996 -0.00007 0.00078 -0.00506 -0.00426 -3.13422 D77 -3.13161 -0.00110 -0.00557 -0.00815 -0.01371 3.13787 D78 0.00909 -0.00090 -0.00453 -0.00643 -0.01096 -0.00187 D79 0.00245 -0.00005 -0.00016 -0.00185 -0.00202 0.00043 D80 -3.14005 0.00015 0.00087 -0.00013 0.00073 -3.13931 D81 -0.00327 0.00023 0.00124 0.00295 0.00420 0.00093 D82 3.14030 0.00024 0.00086 0.00327 0.00413 -3.13875 D83 3.13404 -0.00018 -0.00187 0.00134 -0.00051 3.13353 D84 -0.00558 -0.00017 -0.00225 0.00165 -0.00058 -0.00615 D85 -0.00106 0.00013 0.00283 -0.00261 0.00022 -0.00084 D86 -3.13709 0.00007 0.00172 -0.00173 -0.00002 -3.13711 D87 3.13982 0.00004 0.00041 -0.00008 0.00034 3.14016 D88 0.00379 -0.00002 -0.00070 0.00079 0.00010 0.00389 D89 -3.02168 -0.00006 0.00055 -0.00256 -0.00201 -3.02369 D90 0.12179 -0.00008 0.00018 -0.00213 -0.00194 0.11984 D91 0.12065 0.00003 0.00307 -0.00520 -0.00213 0.11852 D92 -3.01907 0.00001 0.00270 -0.00476 -0.00207 -3.02114 D93 -3.14107 -0.00001 -0.00041 0.00077 0.00036 -3.14071 D94 0.00224 -0.00022 -0.00099 -0.00237 -0.00337 -0.00112 D95 0.00143 -0.00021 -0.00145 -0.00096 -0.00241 -0.00098 D96 -3.13844 -0.00042 -0.00204 -0.00410 -0.00614 3.13860 D97 3.14150 -0.00008 -0.00012 -0.00134 -0.00146 3.14004 D98 -0.00183 0.00013 0.00048 0.00182 0.00230 0.00048 D99 -0.00204 -0.00008 0.00026 -0.00166 -0.00140 -0.00344 D100 3.13782 0.00013 0.00085 0.00151 0.00236 3.14018 D101 -3.13510 -0.00001 0.00011 -0.00038 -0.00028 -3.13537 D102 0.01383 -0.00001 0.00125 -0.00248 -0.00123 0.01261 D103 0.00465 0.00000 0.00047 -0.00081 -0.00034 0.00431 D104 -3.12960 0.00000 0.00161 -0.00290 -0.00129 -3.13089 D105 3.13626 0.00001 -0.00037 0.00080 0.00044 3.13669 D106 -0.00419 0.00002 -0.00074 0.00164 0.00090 -0.00329 D107 -0.00352 -0.00001 -0.00073 0.00124 0.00050 -0.00302 D108 3.13922 0.00000 -0.00110 0.00207 0.00097 3.14019 D109 -0.00260 0.00000 0.00001 -0.00002 -0.00001 -0.00261 D110 -3.14041 0.00000 0.00051 -0.00087 -0.00036 -3.14077 D111 3.13178 -0.00000 -0.00112 0.00205 0.00093 3.13271 D112 -0.00603 0.00000 -0.00062 0.00121 0.00059 -0.00545 D113 0.00036 0.00001 0.00051 -0.00083 -0.00031 0.00005 D114 -3.13960 -0.00000 -0.00011 0.00014 0.00004 -3.13956 D115 3.14080 -0.00000 0.00088 -0.00166 -0.00078 3.14002 D116 0.00084 -0.00001 0.00026 -0.00069 -0.00043 0.00041 D117 -0.00065 0.00000 -0.00024 0.00044 0.00020 -0.00045 D118 3.14121 0.00001 0.00043 -0.00061 -0.00018 3.14103 D119 3.13716 -0.00000 -0.00073 0.00127 0.00054 3.13770 D120 -0.00416 0.00001 -0.00006 0.00021 0.00016 -0.00401 D121 0.00176 -0.00000 -0.00002 -0.00002 -0.00004 0.00172 D122 -3.14009 -0.00001 -0.00069 0.00103 0.00034 -3.13975 D123 -3.14146 0.00001 0.00060 -0.00100 -0.00039 3.14133 D124 -0.00013 -0.00000 -0.00007 0.00005 -0.00001 -0.00014 Item Value Threshold Converged? Maximum Force 0.003570 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.511421 0.001800 NO RMS Displacement 0.086176 0.001200 NO Predicted change in Energy=-8.005887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.780923 -1.675823 2.571086 2 9 0 -3.622020 -1.100651 1.752803 3 9 0 -7.038033 -1.223868 -1.460159 4 8 0 -0.913114 0.319636 -1.276619 5 7 0 -2.180461 2.089495 0.728978 6 7 0 1.569921 -1.001745 0.221896 7 7 0 -1.840346 2.836061 -0.358655 8 7 0 -3.517677 3.824163 0.767609 9 7 0 8.733358 0.881824 -1.644248 10 6 0 -1.590922 -0.188914 -0.137498 11 6 0 -0.882850 -1.536862 0.267275 12 6 0 -1.482478 0.841332 1.022618 13 6 0 -3.070720 -0.470761 -0.480673 14 6 0 -0.822808 -2.526875 -0.910354 15 6 0 0.495520 -1.348573 0.862196 16 6 0 -4.006536 -0.910220 0.457133 17 6 0 -3.549916 -0.295270 -1.784363 18 6 0 2.686339 -0.958308 1.039482 19 6 0 -5.334929 -1.170657 0.165304 20 6 0 -4.875260 -0.543191 -2.132547 21 6 0 -3.182464 2.698814 1.386931 22 6 0 2.444371 -1.294927 2.347598 23 6 0 -5.741567 -0.977713 -1.144422 24 6 0 3.990265 -0.571201 0.470763 25 6 0 -2.673398 3.862402 -0.296510 26 6 0 5.170592 -0.649741 1.230801 27 6 0 4.074769 -0.109963 -0.854871 28 6 0 6.391715 -0.277600 0.693004 29 6 0 5.291156 0.264108 -1.405334 30 6 0 6.459937 0.183455 -0.632739 31 6 0 7.715120 0.568814 -1.191687 32 1 0 -1.501084 -1.980775 1.047625 33 1 0 -0.430936 1.075328 1.188384 34 1 0 -1.903605 0.446286 1.943746 35 1 0 -0.191860 -2.142859 -1.710810 36 1 0 -1.821321 -2.714333 -1.308682 37 1 0 -0.410002 -3.477793 -0.567987 38 1 0 -1.088525 1.276310 -1.338045 39 1 0 -2.857716 0.037454 -2.545107 40 1 0 -6.018907 -1.507978 0.932709 41 1 0 -5.227089 -0.404261 -3.146806 42 1 0 -3.619478 2.302662 2.290210 43 1 0 3.130977 -1.336499 3.178149 44 1 0 -2.665616 4.651793 -1.032784 45 1 0 5.142273 -1.009837 2.251103 46 1 0 3.174681 -0.046204 -1.450068 47 1 0 7.291385 -0.344901 1.291622 48 1 0 5.339937 0.619182 -2.427283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.515121 0.000000 3 F 8.808591 4.691209 0.000000 4 O 4.653649 4.304972 6.319076 0.000000 5 N 5.132327 3.647375 6.274289 2.959897 0.000000 6 N 2.568189 5.413845 8.773570 3.187014 4.886539 7 N 5.984274 4.809399 6.686725 2.834575 1.362345 8 N 7.209739 5.023473 6.545111 4.821238 2.190596 9 N 9.356913 12.966323 15.912404 9.669831 11.233972 10 C 3.895250 2.920593 5.700139 1.419733 2.507885 11 C 2.845171 3.146447 6.400646 2.414768 3.879102 12 C 3.722473 2.980287 6.425996 2.425454 1.459903 13 C 5.059700 2.385185 4.155254 2.431773 2.968287 14 C 3.926407 4.118508 6.374099 2.871399 5.083455 15 C 1.763195 4.220046 7.884371 3.056419 4.358777 16 C 5.289112 1.364872 3.600605 3.753359 3.522320 17 C 6.295398 3.628413 3.624136 2.754749 3.725506 18 C 2.547793 6.350156 10.044010 4.466937 5.750762 19 C 6.591405 2.336474 2.354894 4.883908 4.571322 20 C 7.443079 4.120353 2.364956 4.144356 4.730888 21 C 6.020641 3.842266 6.193445 4.231423 1.344687 22 C 1.721072 6.098576 10.218613 5.197545 5.955109 23 C 7.538914 3.591866 1.356874 5.001455 5.059532 24 C 3.991419 7.737625 11.215070 5.281104 6.724868 25 C 7.129332 5.452656 6.802519 4.075587 2.106611 26 C 4.703021 8.819628 12.514848 6.651189 7.860867 27 C 5.003852 8.186697 11.184880 5.024083 6.817192 28 C 6.079738 10.103242 13.634136 7.589245 8.893067 29 C 6.318026 9.554114 12.418775 6.205853 7.982004 30 C 6.780311 10.439617 13.596337 7.402365 8.952304 31 C 8.202436 11.831647 14.864095 8.632249 10.194310 32 H 2.760703 2.402138 6.125332 3.322605 4.138863 33 H 3.308973 3.903392 7.480295 2.622938 2.073747 34 H 3.479022 2.320005 6.382659 3.371626 2.062147 35 H 4.415775 4.984858 6.912124 2.602424 5.274459 36 H 4.785685 3.901177 5.427571 3.167150 5.230469 37 H 3.810404 4.621032 7.057404 3.895606 5.984258 38 H 5.243208 4.649933 6.454645 0.974561 2.475111 39 H 6.507722 4.511261 4.499233 2.338839 3.922905 40 H 6.996438 2.565840 2.616324 5.855803 5.264693 41 H 8.390910 5.202631 2.606924 4.757312 5.524714 42 H 5.938920 3.445483 6.179660 4.896843 2.133930 43 H 2.450800 6.905810 11.177448 6.240385 6.778441 44 H 8.056379 6.462570 7.336489 4.679563 3.147149 45 H 4.423494 8.778917 12.734957 7.133024 8.095997 46 H 4.955342 7.587185 10.280395 4.107796 6.163359 47 H 6.767164 10.949259 14.617699 8.622718 9.795853 48 H 7.143903 10.037312 12.551745 6.365093 8.287352 6 7 8 9 10 6 N 0.000000 7 N 5.166789 0.000000 8 N 7.033552 2.249057 0.000000 9 N 7.638400 10.829358 12.828183 0.000000 10 C 3.283411 3.043287 4.542730 10.488447 0.000000 11 C 2.510876 4.520071 5.994434 10.098288 1.575490 12 C 3.654480 2.452535 3.619993 10.558272 1.555324 13 C 4.723463 3.530408 4.494925 11.938160 1.544995 14 C 3.055023 5.486424 7.100252 10.172420 2.579413 15 C 1.297926 4.945494 6.547664 8.894881 2.587940 16 C 5.582168 4.403693 4.769671 13.035802 2.590186 17 C 5.544089 3.841941 4.845961 12.340341 2.561472 18 C 1.384457 6.069835 7.838097 6.866945 4.502467 19 C 6.907148 5.342324 5.349150 14.331917 3.882409 20 C 6.877066 4.876140 5.415508 13.691734 3.859094 21 C 6.134869 2.206171 1.327530 12.428851 3.632611 22 C 2.317160 6.538170 8.015452 7.760440 4.866473 23 C 7.438095 5.511972 5.626683 14.602437 4.343266 24 C 2.470904 6.803925 8.704972 5.392725 5.627235 25 C 6.475679 1.323334 1.358903 11.866521 4.196451 26 C 3.755878 7.989395 9.783475 4.827515 6.913947 27 C 2.868618 6.626754 8.703737 4.827961 5.711472 28 C 4.898574 8.863842 10.725021 3.505752 8.026213 29 C 4.254156 7.653025 9.746343 3.505340 7.012534 30 C 5.103661 8.718150 10.713007 2.584436 8.074668 31 C 6.498333 9.856027 11.857988 1.157409 9.396163 32 H 3.327371 5.029377 6.151615 10.962867 2.150198 33 H 3.041671 2.734949 4.154650 9.594036 2.168372 34 H 4.138472 3.319048 3.924103 11.234250 2.198369 35 H 2.853308 5.416223 7.266978 9.424047 2.872383 36 H 4.095870 5.631145 7.066863 11.155545 2.793296 37 H 3.267235 6.477226 8.047362 10.186541 3.520883 38 H 3.832791 1.989286 4.101964 9.834571 1.959744 39 H 5.323552 3.694296 5.074329 11.656651 2.729944 40 H 7.638838 6.164307 5.891956 15.165131 4.742608 41 H 7.609501 5.453761 6.010351 14.099851 4.724831 42 H 6.490524 3.235168 2.154911 13.041906 4.027004 43 H 3.359819 7.391434 8.754870 7.717716 5.882754 44 H 7.174712 2.105328 2.156941 12.021779 5.038745 45 H 4.108460 8.388011 10.028113 5.625658 7.191331 46 H 2.506745 5.886351 8.042729 5.638957 4.945116 47 H 5.857551 9.809711 11.597047 3.493346 8.997894 48 H 4.884524 7.794244 9.946687 3.492482 7.343905 11 12 13 14 15 11 C 0.000000 12 C 2.566301 0.000000 13 C 2.546129 2.550291 0.000000 14 C 1.539656 3.939081 3.076580 0.000000 15 C 1.513040 2.955316 3.910489 2.503661 0.000000 16 C 3.191573 3.123872 1.395836 3.823575 4.541447 17 C 3.586643 3.666785 1.400012 3.630575 4.947654 18 C 3.697316 4.540707 5.974304 4.310032 2.232358 19 C 4.468278 4.429951 2.456376 4.832764 5.874645 20 C 4.762967 4.835591 2.447508 4.674519 6.201806 21 C 4.948011 2.544194 3.680576 6.176838 5.494021 22 C 3.931499 4.662544 6.252568 4.775606 2.450983 23 C 5.090448 5.113201 2.798390 5.162255 6.562416 24 C 4.972039 5.678971 7.125506 5.375669 3.601496 25 C 5.716289 3.505032 4.355236 6.680146 6.207970 26 C 6.193507 6.821288 8.419050 6.635436 4.741364 27 C 5.279512 5.942468 7.164372 5.461759 4.158545 28 C 7.395018 7.960124 9.536903 7.725241 5.995058 29 C 6.645259 7.218743 8.444880 6.739076 5.544416 30 C 7.595133 8.139715 9.554295 7.775689 6.336893 31 C 8.971484 9.464312 10.859125 9.086179 7.747091 32 H 1.090054 2.822279 2.660751 2.142887 2.102496 33 H 2.806458 1.089942 3.484911 4.187378 2.615343 34 H 2.790228 1.087146 2.842700 4.260716 3.185447 35 H 2.181174 4.247671 3.549223 1.089171 2.779162 36 H 2.179634 4.265270 2.698188 1.091253 3.456264 37 H 2.165285 4.725999 4.016129 1.091727 2.720105 38 H 3.245503 2.432515 2.777848 3.836372 3.773628 39 H 3.779954 3.907193 2.136712 3.659105 4.977446 40 H 5.179065 5.109455 3.430055 5.606646 6.516759 41 H 5.640137 5.740881 3.429667 5.376328 7.050680 42 H 5.130629 2.882542 3.958637 6.433460 5.683657 43 H 4.962272 5.538342 7.252416 5.810789 3.508478 44 H 6.570225 4.488219 5.168123 7.412436 7.041884 45 H 6.365174 6.987369 8.672166 6.919422 4.861699 46 H 4.651332 5.347057 6.334430 4.735497 3.771025 47 H 8.323953 8.857775 10.513330 8.686187 6.882989 48 H 7.115634 7.648301 8.701518 7.083656 6.177467 16 17 18 19 20 16 C 0.000000 17 C 2.368749 0.000000 18 C 6.718335 6.877834 0.000000 19 C 1.384781 2.784560 8.071556 0.000000 20 C 2.756054 1.392563 8.210473 2.425928 0.000000 21 C 3.816902 4.376833 6.923736 4.593286 5.075715 22 C 6.733206 7.348735 1.372235 8.080555 8.614744 23 C 2.362174 2.382978 8.706286 1.384905 1.384084 24 C 8.003996 7.875029 1.474285 9.349433 9.239889 25 C 5.012300 4.502025 7.331500 5.712153 5.256280 26 C 9.213365 9.233858 2.510643 10.572256 10.594461 27 C 8.226133 7.683367 2.497199 9.524088 9.051142 28 C 10.420148 10.245668 3.783282 11.772434 11.618907 29 C 9.554837 8.866855 3.775778 10.836933 10.224313 30 C 10.579746 10.087249 4.282522 11.899133 11.457056 31 C 11.929098 11.313662 5.709541 13.235216 12.674361 32 H 2.787842 3.880567 4.310454 4.016609 4.854400 33 H 4.154762 4.521483 3.724950 5.490017 5.779291 34 H 2.910746 4.142348 4.884482 4.189432 5.140619 35 H 4.557536 3.833476 4.153468 5.560228 4.966994 36 H 3.338877 3.011011 5.377406 4.111085 3.836555 37 H 4.536338 4.633259 4.303381 5.487759 5.567609 38 H 4.064279 2.954236 4.989564 5.126368 4.275649 39 H 3.351316 1.081008 6.676628 3.865546 2.139588 40 H 2.152469 3.866401 8.723236 1.081907 3.410944 41 H 3.838506 2.163571 8.969634 3.401333 1.082501 42 H 3.719220 4.832830 7.208438 4.418364 5.407093 43 H 7.650473 8.387194 2.216896 8.987564 9.640158 44 H 5.912183 5.081367 8.025643 6.516254 5.751510 45 H 9.323570 9.609878 2.739031 10.684015 10.944638 46 H 7.480228 6.737507 2.695973 8.734259 8.094091 47 H 11.342795 11.269338 4.652558 12.703317 12.640866 48 H 9.900277 8.959859 4.642038 11.130040 10.285341 21 22 23 24 25 21 C 0.000000 22 C 6.966644 0.000000 23 C 5.145251 8.905303 0.000000 24 C 7.936020 2.536943 9.873329 0.000000 25 C 2.108804 7.731812 5.793041 8.040519 0.000000 26 C 9.000597 3.015921 11.172486 1.406057 9.177161 27 C 8.098293 3.783933 9.858869 1.406126 7.850427 28 C 10.050149 4.399337 12.291575 2.429517 10.014741 29 C 9.248069 4.961781 11.105456 2.431008 8.809729 30 C 10.167694 5.214671 12.267308 2.808292 9.852183 31 C 11.399277 6.616711 13.545346 4.235318 10.934824 32 H 4.984047 4.210337 4.877797 5.698648 6.109315 33 H 3.200943 3.902471 6.153029 4.772113 3.873154 34 H 2.649417 4.701044 5.127817 6.159762 4.157063 35 H 6.479314 4.913185 5.698912 4.971876 6.649920 36 H 6.198485 5.794759 4.290823 6.444686 6.708500 37 H 7.046895 4.627417 5.916778 5.374908 7.686034 38 H 3.719353 5.716344 5.173868 5.699053 3.206943 39 H 4.759120 7.336616 3.362898 7.507382 4.440765 40 H 5.093999 8.583379 2.161613 10.063523 6.445494 41 H 5.862111 9.478032 2.145479 9.903248 5.731487 42 H 1.078810 7.050973 5.202002 8.335327 3.165276 43 H 7.704010 1.078411 9.876000 2.941767 8.531858 44 H 3.152186 8.538292 6.416017 8.593084 1.079490 45 H 9.154351 2.714638 11.401254 2.165441 9.555823 46 H 7.483113 4.063856 8.969983 2.151834 7.127968 47 H 10.907557 5.050859 13.273756 3.409166 10.932541 48 H 9.565795 5.903186 11.269230 3.411348 8.903494 26 27 28 29 30 26 C 0.000000 27 C 2.417068 0.000000 28 C 1.385228 2.791462 0.000000 29 C 2.792645 1.386555 2.430576 0.000000 30 C 2.414417 2.413392 1.405283 1.403374 0.000000 31 C 3.718595 3.718378 2.453544 2.452365 1.427027 32 H 6.805620 6.181389 8.082255 7.562475 8.419345 33 H 5.861295 5.087356 6.973119 6.334650 7.183040 34 H 7.194013 6.624397 8.420256 7.938143 8.755353 35 H 6.295901 4.803065 7.252653 5.995855 7.128842 36 H 7.719997 6.461623 8.797635 7.711535 8.799620 37 H 6.509727 5.615849 7.621987 6.870675 7.784921 38 H 7.034571 5.367944 7.905302 6.459831 7.659705 39 H 8.898508 7.137085 9.804927 8.231316 9.512998 40 H 11.226323 10.345637 12.473766 11.684360 12.689883 41 H 11.284303 9.584579 12.237517 10.682365 11.968815 42 H 9.332972 8.655273 10.461014 9.859622 10.706507 43 H 2.902383 4.319767 4.234339 5.313815 5.283475 44 H 9.728116 8.254621 10.455263 9.093998 10.168668 45 H 1.082353 3.405351 2.127193 3.874872 3.387733 46 H 3.396318 1.080964 3.872417 2.139570 3.393181 47 H 2.143453 3.874177 1.082718 3.412533 2.161858 48 H 3.875619 2.145875 3.412718 1.082976 2.159779 31 32 33 34 35 31 C 0.000000 32 H 9.821066 0.000000 33 H 8.501736 3.241110 0.000000 34 H 10.117600 2.618336 1.770599 0.000000 35 H 8.375141 3.057662 4.338112 4.794739 0.000000 36 H 10.086448 2.488542 4.746582 4.535920 1.772972 37 H 9.098441 2.457992 4.880183 4.892653 1.770785 38 H 8.833241 4.058353 2.618331 3.481874 3.554389 39 H 10.672344 4.338366 4.572242 4.607307 3.543529 40 H 14.051677 4.543949 6.161515 4.666589 6.430065 41 H 13.125172 5.827673 6.632205 6.138624 5.517095 42 H 11.983445 4.937555 3.589871 2.551547 6.893431 43 H 6.613626 5.139087 4.739547 5.481705 5.966019 44 H 11.155969 7.048063 4.766391 5.208328 7.262678 45 H 4.578699 6.820943 6.044663 7.201330 6.740436 46 H 4.589182 5.643032 4.606488 6.127765 3.974613 47 H 2.679786 8.946682 7.852513 9.251978 8.261127 48 H 2.677821 8.101501 6.825254 8.461956 6.224386 36 37 38 39 40 36 H 0.000000 37 H 1.767292 0.000000 38 H 4.057473 4.863629 0.000000 39 H 3.189858 4.717761 2.474227 0.000000 40 H 4.909059 6.131238 6.100594 4.947393 0.000000 41 H 4.507149 6.269070 4.819093 2.484167 4.299722 42 H 6.430836 7.203034 4.541294 5.393677 4.703302 43 H 6.823147 5.581864 6.710215 8.396895 9.422940 44 H 7.419486 8.449497 3.738219 4.859645 7.283578 45 H 8.004312 6.698196 7.545283 9.386174 11.249811 46 H 5.665592 5.040220 4.465033 6.131551 9.609187 47 H 9.768173 8.519655 8.931202 10.856838 13.365832 48 H 7.977920 7.300958 6.553121 8.219112 12.034854 41 42 43 44 45 41 H 0.000000 42 H 6.282754 0.000000 43 H 10.522899 7.720141 0.000000 44 H 6.049291 4.179780 9.337671 0.000000 45 H 11.705889 9.367095 2.238623 10.188283 0.000000 46 H 8.578862 8.103546 4.804910 7.506955 4.301008 47 H 13.282145 11.271811 4.674532 11.380320 2.445696 48 H 10.640827 10.264501 6.334434 9.071685 4.957829 46 47 48 46 H 0.000000 47 H 4.955132 0.000000 48 H 2.466987 4.309044 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): 0.2694466 0.0612215 0.0584393 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 3069.4535902777 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.04D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-97453.chk" B after Tr= -0.005444 0.017438 0.002877 Rot= 0.999999 -0.000871 -0.000088 0.000855 Ang= -0.14 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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1347 326. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2633. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2095 121. Error on total polarization charges = 0.02226 SCF Done: E(RB3LYP) = -1795.82521866 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0035 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 -0.000461600 -0.000134600 0.000019643 2 9 0.000390173 -0.000503707 -0.000155039 3 9 -0.000089460 -0.000089883 0.000052640 4 8 0.000264666 -0.000166690 0.000470305 5 7 0.000697522 0.000867922 -0.001344317 6 7 0.000585417 0.000317494 0.000246458 7 7 0.001576179 -0.001941372 -0.001444509 8 7 -0.001588190 0.001032397 0.001070754 9 7 -0.000649336 -0.000196703 0.000264740 10 6 -0.000172058 0.000008087 0.000192537 11 6 -0.000287245 0.001094578 -0.000879433 12 6 0.000566958 -0.000158306 -0.000414363 13 6 -0.000183442 0.000617290 -0.000111471 14 6 0.000107942 0.000224293 0.000113981 15 6 0.000515286 0.000360723 0.000037576 16 6 0.000400503 0.000053451 0.000116606 17 6 0.000420610 -0.000239733 0.000383549 18 6 -0.000413139 -0.000145727 -0.000947127 19 6 -0.000496007 -0.000069653 -0.000457867 20 6 -0.000431531 -0.000151950 0.000154633 21 6 0.000281917 0.002042968 -0.002133457 22 6 -0.000334875 0.000009818 0.000383179 23 6 0.000227203 0.000126086 0.000038492 24 6 -0.000119435 0.000179044 -0.000551620 25 6 -0.000538409 -0.002735054 0.003364943 26 6 -0.000321601 0.000164890 -0.000546710 27 6 -0.000492879 -0.000558957 0.001183131 28 6 -0.000377060 0.000199598 -0.000718149 29 6 0.000466706 -0.000156389 0.000840071 30 6 0.000082548 -0.000022749 0.000144765 31 6 0.001324617 0.000362605 -0.000503982 32 1 -0.000889570 -0.000152795 0.000673861 33 1 0.000332842 -0.000184728 -0.000150556 34 1 -0.000079218 -0.000042571 0.000094664 35 1 0.000110333 0.000209216 -0.000039675 36 1 0.000039904 0.000006095 0.000030424 37 1 0.000194410 -0.000087203 -0.000050844 38 1 -0.000200959 -0.000297843 0.000388545 39 1 0.000236772 0.000022741 0.000037286 40 1 0.000059102 0.000042120 -0.000107086 41 1 0.000028744 0.000000387 0.000182170 42 1 -0.000297160 0.000258660 -0.000056221 43 1 -0.000214934 0.000049901 -0.000093637 44 1 -0.000061490 -0.000117793 0.000288288 45 1 -0.000015229 -0.000062325 0.000033769 46 1 -0.000514163 -0.000098487 0.000022325 47 1 0.000140509 0.000098476 -0.000260180 48 1 0.000178130 -0.000033625 0.000136909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003364943 RMS 0.000653547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003003420 RMS 0.000543540 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= -5.26D-04 DEPred=-8.01D-04 R= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 2.5227D-01 9.3940D-01 Trust test= 6.57D-01 RLast= 3.13D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00228 0.00250 0.00284 0.00618 0.00745 Eigenvalues --- 0.00926 0.01106 0.01172 0.01397 0.01571 Eigenvalues --- 0.01595 0.01624 0.01695 0.01697 0.01753 Eigenvalues --- 0.01924 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02137 0.02141 0.02154 0.02156 0.02160 Eigenvalues --- 0.02186 0.02195 0.02206 0.02227 0.02238 Eigenvalues --- 0.02279 0.02284 0.02287 0.02335 0.02439 Eigenvalues --- 0.02490 0.02520 0.02564 0.03544 0.04626 Eigenvalues --- 0.04823 0.04950 0.05389 0.05457 0.05629 Eigenvalues --- 0.05857 0.06364 0.06893 0.09394 0.12829 Eigenvalues --- 0.14362 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16090 0.16972 Eigenvalues --- 0.17193 0.18438 0.19184 0.21760 0.22116 Eigenvalues --- 0.22538 0.22794 0.23265 0.23646 0.23866 Eigenvalues --- 0.23946 0.24327 0.24619 0.24818 0.24984 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25362 0.26382 0.27214 0.28185 0.28274 Eigenvalues --- 0.28599 0.30253 0.31564 0.31936 0.34567 Eigenvalues --- 0.34620 0.34738 0.34854 0.34985 0.35086 Eigenvalues --- 0.35297 0.35567 0.35626 0.35636 0.35723 Eigenvalues --- 0.35787 0.35799 0.35841 0.36072 0.36136 Eigenvalues --- 0.36255 0.37241 0.40775 0.41390 0.41870 Eigenvalues --- 0.42208 0.42719 0.43158 0.44974 0.45282 Eigenvalues --- 0.46341 0.46443 0.46647 0.47055 0.47398 Eigenvalues --- 0.47646 0.48021 0.48206 0.48899 0.50624 Eigenvalues --- 0.50910 0.52453 0.52706 0.54136 0.58302 Eigenvalues --- 0.60785 0.65187 1.30022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.96805527D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42880 0.22110 0.35010 Iteration 1 RMS(Cart)= 0.03611511 RMS(Int)= 0.00023567 Iteration 2 RMS(Cart)= 0.00043864 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33195 -0.00024 0.00292 -0.00328 -0.00036 3.33159 R2 3.25236 0.00007 0.00303 -0.00273 0.00031 3.25266 R3 2.57923 0.00003 0.00192 -0.00185 0.00008 2.57931 R4 2.56412 0.00009 -0.00517 0.00509 -0.00008 2.56404 R5 2.68291 -0.00082 -0.00450 0.00327 -0.00123 2.68168 R6 1.84165 -0.00028 -0.00047 0.00035 -0.00011 1.84154 R7 2.57446 -0.00200 -0.00200 -0.00002 -0.00202 2.57244 R8 2.75882 -0.00048 -0.00220 0.00180 -0.00040 2.75842 R9 2.54109 0.00110 0.00344 -0.00217 0.00127 2.54236 R10 2.45272 -0.00051 -0.00306 0.00252 -0.00054 2.45218 R11 2.61625 -0.00127 -0.00226 0.00072 -0.00154 2.61470 R12 2.50074 0.00064 0.00119 -0.00051 0.00068 2.50142 R13 2.50867 -0.00205 -0.00442 0.00239 -0.00204 2.50663 R14 2.56796 -0.00058 -0.00178 0.00093 -0.00084 2.56711 R15 2.18719 -0.00073 -0.00111 0.00077 -0.00034 2.18684 R16 2.97725 -0.00211 -0.00119 -0.00318 -0.00437 2.97287 R17 2.93914 -0.00115 -0.00131 -0.00081 -0.00212 2.93701 R18 2.91962 -0.00053 -0.00119 0.00047 -0.00072 2.91890 R19 2.90953 -0.00026 -0.00062 0.00015 -0.00047 2.90906 R20 2.85923 -0.00063 -0.00142 0.00020 -0.00122 2.85801 R21 2.05990 0.00105 0.00210 -0.00075 0.00134 2.06125 R22 2.05969 0.00026 0.00051 -0.00009 0.00042 2.06011 R23 2.05441 0.00012 0.00063 -0.00023 0.00040 2.05481 R24 2.63775 -0.00033 -0.00102 0.00076 -0.00027 2.63748 R25 2.64564 -0.00062 -0.00075 0.00004 -0.00071 2.64493 R26 2.05823 0.00016 -0.00034 0.00062 0.00028 2.05852 R27 2.06217 -0.00005 0.00028 -0.00034 -0.00007 2.06210 R28 2.06307 0.00014 0.00033 -0.00010 0.00023 2.06329 R29 2.61686 0.00038 0.00004 0.00040 0.00044 2.61729 R30 2.63156 0.00034 -0.00021 0.00060 0.00039 2.63196 R31 2.04281 0.00013 0.00049 -0.00031 0.00018 2.04299 R32 2.59315 0.00059 0.00028 0.00040 0.00069 2.59383 R33 2.78600 -0.00032 -0.00010 -0.00042 -0.00052 2.78548 R34 2.61709 -0.00035 0.00058 -0.00098 -0.00040 2.61669 R35 2.04451 -0.00013 -0.00018 -0.00002 -0.00020 2.04431 R36 2.61554 -0.00021 0.00054 -0.00082 -0.00028 2.61526 R37 2.04563 -0.00018 -0.00016 -0.00012 -0.00028 2.04535 R38 2.03866 -0.00003 0.00039 -0.00042 -0.00004 2.03862 R39 2.03790 -0.00021 -0.00027 -0.00005 -0.00033 2.03757 R40 2.65706 -0.00031 -0.00166 0.00123 -0.00043 2.65663 R41 2.65719 -0.00141 -0.00198 0.00017 -0.00181 2.65538 R42 2.03994 -0.00028 -0.00029 -0.00017 -0.00045 2.03949 R43 2.61770 0.00047 0.00054 0.00004 0.00057 2.61828 R44 2.04535 0.00005 0.00076 -0.00066 0.00010 2.04545 R45 2.62021 0.00065 0.00067 0.00010 0.00077 2.62098 R46 2.04273 0.00041 0.00078 -0.00012 0.00066 2.04339 R47 2.65560 -0.00078 -0.00150 0.00050 -0.00100 2.65460 R48 2.04604 -0.00003 0.00022 -0.00026 -0.00004 2.04600 R49 2.65199 -0.00043 -0.00110 0.00055 -0.00056 2.65144 R50 2.04653 -0.00013 0.00011 -0.00032 -0.00021 2.04632 R51 2.69669 0.00073 0.00221 -0.00116 0.00105 2.69774 A1 1.56031 -0.00056 -0.00217 0.00110 -0.00108 1.55923 A2 1.89259 -0.00082 -0.00001 -0.00194 -0.00195 1.89064 A3 2.10568 -0.00098 -0.00186 0.00070 -0.00115 2.10452 A4 1.90535 0.00054 -0.00062 0.00142 0.00080 1.90615 A5 2.27216 0.00044 0.00247 -0.00212 0.00036 2.27251 A6 1.96554 -0.00010 0.00155 -0.00203 -0.00048 1.96506 A7 1.80325 -0.00238 -0.00332 -0.00194 -0.00527 1.79798 A8 1.80523 -0.00249 -0.00339 -0.00304 -0.00642 1.79881 A9 1.87343 0.00028 0.00005 -0.00241 -0.00236 1.87107 A10 1.90489 -0.00067 -0.00148 -0.00055 -0.00203 1.90286 A11 1.92240 0.00021 0.00127 0.00143 0.00271 1.92511 A12 1.92171 -0.00021 0.00040 -0.00186 -0.00147 1.92024 A13 1.90864 -0.00040 -0.00318 0.00440 0.00122 1.90986 A14 1.93189 0.00077 0.00286 -0.00107 0.00179 1.93368 A15 1.95106 0.00038 -0.00251 0.00228 -0.00021 1.95084 A16 1.98665 -0.00064 -0.00313 -0.00069 -0.00379 1.98286 A17 1.85193 -0.00008 0.00082 -0.00007 0.00074 1.85267 A18 1.92328 0.00000 -0.00151 0.00036 -0.00112 1.92216 A19 1.88369 0.00014 0.00490 -0.00126 0.00364 1.88733 A20 1.86072 0.00023 0.00222 -0.00087 0.00135 1.86206 A21 1.96380 -0.00134 -0.00159 -0.00084 -0.00243 1.96137 A22 1.88420 0.00051 0.00103 0.00054 0.00158 1.88578 A23 1.87119 0.00049 0.00236 -0.00187 0.00050 1.87169 A24 1.89961 -0.00012 -0.00459 0.00289 -0.00170 1.89791 A25 1.94366 0.00059 0.00086 0.00047 0.00133 1.94499 A26 1.89956 -0.00010 0.00213 -0.00128 0.00085 1.90041 A27 2.15357 -0.00033 0.00028 -0.00076 -0.00047 2.15311 A28 2.10808 0.00013 -0.00076 0.00095 0.00021 2.10829 A29 2.02153 0.00020 0.00041 -0.00018 0.00023 2.02176 A30 1.93692 -0.00029 -0.00524 0.00392 -0.00132 1.93560 A31 1.93260 0.00004 0.00040 -0.00009 0.00031 1.93292 A32 1.91236 0.00013 0.00173 -0.00111 0.00062 1.91298 A33 1.89902 0.00010 0.00116 -0.00107 0.00010 1.89912 A34 1.89498 0.00002 0.00087 -0.00109 -0.00022 1.89476 A35 1.88686 0.00001 0.00123 -0.00069 0.00054 1.88740 A36 1.97549 0.00063 0.00065 0.00062 0.00127 1.97676 A37 2.10070 -0.00018 0.00142 -0.00170 -0.00027 2.10042 A38 2.20606 -0.00045 -0.00184 0.00095 -0.00087 2.20518 A39 2.08615 -0.00029 -0.00088 0.00043 -0.00045 2.08571 A40 2.03093 0.00038 0.00091 -0.00032 0.00060 2.03152 A41 2.16610 -0.00009 -0.00003 -0.00011 -0.00014 2.16596 A42 2.13681 -0.00013 -0.00076 0.00054 -0.00023 2.13658 A43 2.06545 -0.00014 -0.00367 0.00317 -0.00049 2.06496 A44 2.08089 0.00027 0.00444 -0.00371 0.00072 2.08162 A45 1.99661 0.00000 -0.00051 0.00050 -0.00001 1.99660 A46 2.08707 -0.00122 -0.00425 0.00141 -0.00284 2.08423 A47 2.19950 0.00122 0.00476 -0.00191 0.00284 2.20235 A48 2.04290 -0.00001 0.00096 -0.00088 0.00008 2.04298 A49 2.11252 0.00003 0.00058 -0.00048 0.00010 2.11262 A50 2.12776 -0.00002 -0.00154 0.00136 -0.00018 2.12759 A51 2.06358 0.00008 0.00174 -0.00147 0.00027 2.06385 A52 2.11852 -0.00002 0.00112 -0.00110 0.00002 2.11854 A53 2.10108 -0.00007 -0.00285 0.00257 -0.00028 2.10079 A54 1.92198 0.00133 0.00261 0.00087 0.00348 1.92546 A55 2.14736 -0.00027 -0.00018 -0.00022 -0.00041 2.14695 A56 2.21381 -0.00106 -0.00241 -0.00067 -0.00309 2.21073 A57 1.92677 0.00003 0.00049 -0.00019 0.00030 1.92707 A58 2.10230 -0.00011 0.00062 -0.00106 -0.00044 2.10185 A59 2.25411 0.00008 -0.00111 0.00126 0.00015 2.25426 A60 2.06614 -0.00009 0.00078 -0.00093 -0.00015 2.06599 A61 2.08159 0.00014 0.00154 -0.00118 0.00036 2.08195 A62 2.13545 -0.00005 -0.00232 0.00211 -0.00021 2.13524 A63 2.11679 0.00127 0.00386 -0.00090 0.00297 2.11976 A64 2.09782 -0.00104 -0.00379 0.00140 -0.00239 2.09543 A65 2.06858 -0.00023 -0.00008 -0.00050 -0.00058 2.06800 A66 1.98894 0.00300 0.00472 0.00271 0.00742 1.99636 A67 2.13008 -0.00137 -0.00183 -0.00142 -0.00325 2.12683 A68 2.16416 -0.00163 -0.00289 -0.00128 -0.00417 2.15999 A69 2.11197 0.00014 0.00009 0.00024 0.00033 2.11230 A70 2.10154 -0.00009 -0.00086 0.00060 -0.00026 2.10128 A71 2.06965 -0.00005 0.00077 -0.00083 -0.00007 2.06959 A72 2.11238 -0.00002 -0.00127 0.00110 -0.00017 2.11221 A73 2.08106 -0.00032 -0.00328 0.00210 -0.00118 2.07987 A74 2.08975 0.00034 0.00455 -0.00320 0.00135 2.09110 A75 2.09116 0.00031 0.00158 -0.00077 0.00082 2.09198 A76 2.09572 0.00016 0.00184 -0.00108 0.00076 2.09648 A77 2.09630 -0.00047 -0.00343 0.00185 -0.00157 2.09472 A78 2.09043 0.00056 0.00286 -0.00142 0.00143 2.09186 A79 2.09740 -0.00009 0.00039 -0.00040 -0.00001 2.09739 A80 2.09536 -0.00047 -0.00325 0.00183 -0.00142 2.09393 A81 2.09185 -0.00077 -0.00319 0.00136 -0.00183 2.09001 A82 2.09534 0.00032 0.00093 -0.00017 0.00076 2.09610 A83 2.09600 0.00045 0.00226 -0.00118 0.00107 2.09708 A84 3.14102 0.00004 0.00009 0.00047 0.00056 3.14158 A85 3.14089 0.00001 -0.00001 0.00054 0.00053 3.14142 D1 0.00853 0.00004 -0.00016 0.00139 0.00123 0.00977 D2 3.10640 0.00009 0.00587 -0.00176 0.00410 3.11050 D3 -0.00403 -0.00009 -0.00082 -0.00212 -0.00294 -0.00698 D4 3.13277 -0.00005 -0.00033 -0.00125 -0.00158 3.13119 D5 -2.76680 0.00009 0.00878 -0.00204 0.00673 -2.76007 D6 -0.68440 -0.00038 0.00847 -0.00595 0.00252 -0.68188 D7 1.43991 0.00029 0.01187 -0.00672 0.00515 1.44506 D8 3.13802 0.00006 -0.00143 0.00246 0.00101 3.13903 D9 -0.00586 0.00019 0.00161 0.00370 0.00530 -0.00056 D10 -1.02831 0.00054 0.00326 0.00946 0.01273 -1.01558 D11 1.06819 -0.00009 -0.00272 0.01290 0.01017 1.07837 D12 3.11216 0.00030 0.00155 0.01070 0.01225 3.12441 D13 2.11612 0.00039 -0.00051 0.00792 0.00742 2.12354 D14 -2.07056 -0.00025 -0.00650 0.01136 0.00486 -2.06570 D15 -0.02660 0.00015 -0.00222 0.00916 0.00694 -0.01966 D16 0.00179 -0.00016 -0.00134 -0.00383 -0.00518 -0.00339 D17 -3.13166 -0.00013 -0.00318 -0.00072 -0.00390 -3.13556 D18 3.14080 -0.00002 0.00209 -0.00243 -0.00034 3.14046 D19 0.00735 0.00000 0.00025 0.00069 0.00094 0.00829 D20 -0.01053 0.00003 0.00109 -0.00023 0.00086 -0.00968 D21 -3.10525 -0.00004 -0.00545 0.00322 -0.00224 -3.10749 D22 0.00749 -0.00011 -0.00179 -0.00148 -0.00327 0.00421 D23 -3.13356 -0.00002 -0.00035 0.00010 -0.00025 -3.13381 D24 0.00817 -0.00013 -0.00137 -0.00243 -0.00380 0.00437 D25 -3.13703 -0.00009 -0.00204 -0.00016 -0.00219 -3.13922 D26 0.00301 0.00007 0.00046 0.00219 0.00264 0.00565 D27 3.13607 0.00005 0.00239 -0.00107 0.00132 3.13739 D28 -0.00719 0.00004 0.00061 0.00022 0.00083 -0.00636 D29 3.13809 -0.00000 0.00128 -0.00210 -0.00081 3.13727 D30 -0.95413 0.00003 0.03056 -0.00007 0.03049 -0.92364 D31 1.23902 -0.00017 0.02400 0.00175 0.02575 1.26476 D32 -3.00345 -0.00028 0.02552 0.00027 0.02579 -2.97767 D33 -3.02572 0.00080 0.03208 0.00304 0.03513 -2.99059 D34 -0.83256 0.00060 0.02552 0.00486 0.03038 -0.80219 D35 1.20815 0.00048 0.02704 0.00338 0.03042 1.23857 D36 1.13117 0.00022 0.03034 0.00270 0.03305 1.16422 D37 -2.95887 0.00002 0.02378 0.00453 0.02830 -2.93056 D38 -0.91815 -0.00009 0.02530 0.00304 0.02834 -0.88981 D39 1.13934 -0.00005 -0.00754 0.01503 0.00749 1.14683 D40 -0.94824 0.00023 -0.00479 0.01295 0.00817 -0.94007 D41 -3.04238 0.00007 -0.00499 0.01237 0.00739 -3.03500 D42 -3.09165 -0.00024 -0.00812 0.01070 0.00257 -3.08908 D43 1.10396 0.00005 -0.00537 0.00862 0.00325 1.10721 D44 -0.99019 -0.00012 -0.00557 0.00804 0.00247 -0.98771 D45 -0.97921 -0.00037 -0.00997 0.01429 0.00431 -0.97491 D46 -3.06679 -0.00008 -0.00722 0.01221 0.00498 -3.06181 D47 1.12225 -0.00024 -0.00743 0.01163 0.00420 1.12645 D48 -3.08015 -0.00037 -0.02477 -0.00797 -0.03273 -3.11289 D49 0.06380 -0.00010 -0.01624 -0.01080 -0.02703 0.03677 D50 1.14820 -0.00059 -0.02367 -0.00852 -0.03219 1.11600 D51 -1.99103 -0.00032 -0.01514 -0.01135 -0.02649 -2.01752 D52 -0.97197 -0.00056 -0.02390 -0.00841 -0.03232 -1.00428 D53 2.17199 -0.00029 -0.01537 -0.01124 -0.02662 2.14537 D54 1.13882 -0.00028 -0.00487 -0.00592 -0.01080 1.12802 D55 -0.97211 -0.00023 -0.00311 -0.00713 -0.01025 -0.98237 D56 -3.05187 -0.00036 -0.00598 -0.00552 -0.01151 -3.06337 D57 -1.08878 0.00027 0.00231 -0.00705 -0.00474 -1.09352 D58 3.08347 0.00032 0.00407 -0.00827 -0.00419 3.07928 D59 1.00372 0.00020 0.00121 -0.00665 -0.00544 0.99828 D60 -3.11423 -0.00009 -0.00231 -0.00550 -0.00781 -3.12204 D61 1.05802 -0.00004 -0.00055 -0.00671 -0.00726 1.05076 D62 -1.02173 -0.00016 -0.00342 -0.00510 -0.00852 -1.03025 D63 1.92850 -0.00019 -0.00166 -0.00116 -0.00282 1.92568 D64 -1.26303 -0.00010 0.00529 -0.00478 0.00051 -1.26252 D65 -2.14691 -0.00017 -0.00863 0.00166 -0.00698 -2.15388 D66 0.94475 -0.00008 -0.00169 -0.00196 -0.00364 0.94110 D67 -0.10710 0.00012 -0.00235 -0.00013 -0.00248 -0.10959 D68 2.98455 0.00021 0.00460 -0.00375 0.00085 2.98540 D69 0.00738 -0.00024 0.00130 -0.00233 -0.00104 0.00634 D70 -3.13848 0.00012 0.00470 -0.00201 0.00268 -3.13580 D71 -3.13646 -0.00050 -0.00685 0.00037 -0.00648 3.14024 D72 0.00085 -0.00014 -0.00345 0.00069 -0.00276 -0.00190 D73 3.13786 -0.00006 -0.00421 0.00234 -0.00187 3.13598 D74 0.00518 -0.00013 -0.00499 0.00317 -0.00183 0.00336 D75 -0.00154 0.00019 0.00370 -0.00028 0.00342 0.00187 D76 -3.13422 0.00013 0.00292 0.00055 0.00346 -3.13075 D77 3.13787 0.00035 0.00436 -0.00027 0.00409 -3.14123 D78 -0.00187 0.00028 0.00343 -0.00040 0.00303 0.00116 D79 0.00043 0.00001 0.00105 -0.00058 0.00047 0.00090 D80 -3.13931 -0.00006 0.00013 -0.00071 -0.00059 -3.13990 D81 0.00093 -0.00010 -0.00162 -0.00019 -0.00182 -0.00089 D82 -3.13875 -0.00007 -0.00182 0.00084 -0.00098 -3.13973 D83 3.13353 -0.00004 -0.00087 -0.00100 -0.00187 3.13166 D84 -0.00615 -0.00001 -0.00107 0.00004 -0.00103 -0.00718 D85 -0.00084 0.00013 0.00164 0.00248 0.00412 0.00328 D86 -3.13711 0.00008 0.00108 0.00153 0.00261 -3.13450 D87 3.14016 0.00004 0.00007 0.00079 0.00086 3.14102 D88 0.00389 -0.00001 -0.00049 -0.00017 -0.00066 0.00324 D89 -3.02369 -0.00005 0.00149 -0.00378 -0.00229 -3.02598 D90 0.11984 -0.00008 0.00122 -0.00438 -0.00315 0.11669 D91 0.11852 0.00004 0.00313 -0.00201 0.00113 0.11964 D92 -3.02114 0.00001 0.00286 -0.00260 0.00026 -3.02088 D93 -3.14071 -0.00004 -0.00046 -0.00041 -0.00087 -3.14158 D94 -0.00112 0.00009 0.00130 0.00005 0.00135 0.00023 D95 -0.00098 0.00004 0.00047 -0.00028 0.00020 -0.00078 D96 3.13860 0.00016 0.00224 0.00018 0.00242 3.14102 D97 3.14004 0.00008 0.00076 0.00078 0.00154 3.14158 D98 0.00048 -0.00005 -0.00102 0.00032 -0.00070 -0.00023 D99 -0.00344 0.00005 0.00096 -0.00025 0.00071 -0.00273 D100 3.14018 -0.00008 -0.00082 -0.00071 -0.00153 3.13865 D101 -3.13537 -0.00002 0.00022 -0.00071 -0.00049 -3.13586 D102 0.01261 0.00001 0.00148 -0.00139 0.00009 0.01270 D103 0.00431 0.00001 0.00049 -0.00012 0.00036 0.00467 D104 -3.13089 0.00003 0.00174 -0.00080 0.00095 -3.12995 D105 3.13669 0.00001 -0.00048 0.00078 0.00030 3.13699 D106 -0.00329 0.00001 -0.00097 0.00125 0.00027 -0.00302 D107 -0.00302 -0.00002 -0.00074 0.00020 -0.00054 -0.00356 D108 3.14019 -0.00002 -0.00124 0.00067 -0.00057 3.13961 D109 -0.00261 -0.00000 0.00001 -0.00008 -0.00006 -0.00268 D110 -3.14077 0.00001 0.00052 -0.00017 0.00035 -3.14042 D111 3.13271 -0.00002 -0.00123 0.00059 -0.00064 3.13207 D112 -0.00545 -0.00001 -0.00072 0.00050 -0.00023 -0.00567 D113 0.00005 0.00002 0.00050 -0.00007 0.00043 0.00047 D114 -3.13956 -0.00001 -0.00009 -0.00012 -0.00021 -3.13977 D115 3.14002 0.00002 0.00099 -0.00054 0.00045 3.14047 D116 0.00041 -0.00001 0.00040 -0.00058 -0.00018 0.00023 D117 -0.00045 -0.00000 -0.00027 0.00020 -0.00007 -0.00051 D118 3.14103 0.00002 0.00037 0.00023 0.00060 -3.14156 D119 3.13770 -0.00002 -0.00076 0.00029 -0.00047 3.13723 D120 -0.00401 0.00001 -0.00013 0.00031 0.00019 -0.00382 D121 0.00172 -0.00001 0.00001 -0.00013 -0.00011 0.00161 D122 -3.13975 -0.00003 -0.00062 -0.00015 -0.00078 -3.14053 D123 3.14133 0.00002 0.00060 -0.00009 0.00052 -3.14134 D124 -0.00014 -0.00000 -0.00004 -0.00011 -0.00014 -0.00029 Item Value Threshold Converged? Maximum Force 0.003003 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.142590 0.001800 NO RMS Displacement 0.036079 0.001200 NO Predicted change in Energy=-1.501108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755936 -1.691247 2.560170 2 9 0 -3.579874 -1.155905 1.750088 3 9 0 -7.063030 -1.203642 -1.392523 4 8 0 -0.921258 0.292663 -1.310188 5 7 0 -2.146360 2.084073 0.699728 6 7 0 1.563405 -1.008264 0.219136 7 7 0 -1.831406 2.810415 -0.407656 8 7 0 -3.471815 3.830233 0.754801 9 7 0 8.721757 0.909783 -1.612496 10 6 0 -1.589185 -0.201626 -0.159820 11 6 0 -0.886685 -1.550526 0.242487 12 6 0 -1.450772 0.834175 0.990614 13 6 0 -3.076247 -0.471900 -0.478297 14 6 0 -0.811338 -2.530634 -0.942203 15 6 0 0.485525 -1.361250 0.849568 16 6 0 -3.992618 -0.932221 0.468450 17 6 0 -3.581012 -0.270204 -1.768068 18 6 0 2.671927 -0.962735 1.045919 19 6 0 -5.327125 -1.185797 0.198177 20 6 0 -4.913805 -0.509329 -2.094091 21 6 0 -3.127428 2.709538 1.375218 22 6 0 2.419227 -1.300307 2.352140 23 6 0 -5.760409 -0.963846 -1.098119 24 6 0 3.977169 -0.568628 0.485803 25 6 0 -2.654875 3.843908 -0.330478 26 6 0 5.154957 -0.639482 1.250102 27 6 0 4.064564 -0.108470 -0.839001 28 6 0 6.376250 -0.260373 0.716793 29 6 0 5.281477 0.272638 -1.384476 30 6 0 6.448128 0.200097 -0.608398 31 6 0 7.703855 0.591975 -1.162996 32 1 0 -1.511905 -1.999488 1.015341 33 1 0 -0.393934 1.060924 1.132527 34 1 0 -1.856418 0.449086 1.923084 35 1 0 -0.178875 -2.133720 -1.735340 36 1 0 -1.805670 -2.723393 -1.348289 37 1 0 -0.391579 -3.480693 -0.605570 38 1 0 -1.085013 1.251360 -1.371306 39 1 0 -2.903091 0.076292 -2.535629 40 1 0 -5.995276 -1.540730 0.971411 41 1 0 -5.286028 -0.349249 -3.097739 42 1 0 -3.544023 2.327806 2.294195 43 1 0 3.097996 -1.338620 3.189039 44 1 0 -2.661237 4.624131 -1.076126 45 1 0 5.124866 -0.999580 2.270410 46 1 0 3.165740 -0.051296 -1.437404 47 1 0 7.274383 -0.321952 1.318284 48 1 0 5.332730 0.626826 -2.406494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443205 0.000000 3 F 8.774837 4.691551 0.000000 4 O 4.661389 4.304867 6.321952 0.000000 5 N 5.112495 3.695359 6.273773 2.958004 0.000000 6 N 2.568835 5.368327 8.777870 3.194494 4.853440 7 N 5.980575 4.841972 6.667271 2.825244 1.361274 8 N 7.184704 5.085651 6.545817 4.825342 2.192929 9 N 9.361132 12.919139 15.927161 9.667469 11.173240 10 C 3.888047 2.919116 5.699699 1.419083 2.504734 11 C 2.844233 3.111568 6.398502 2.410258 3.873779 12 C 3.702813 3.011693 6.428800 2.422253 1.459693 13 C 5.040309 2.384785 4.155201 2.433224 2.964023 14 C 3.927790 4.099159 6.406821 2.849299 5.076785 15 C 1.763002 4.169001 7.876071 3.062518 4.338148 16 C 5.244060 1.364912 3.600601 3.754617 3.544035 17 C 6.289842 3.627931 3.624472 2.756948 3.700116 18 C 2.548471 6.294298 10.038597 4.476409 5.711285 19 C 6.545084 2.337137 2.354572 4.885967 4.589213 20 C 7.430009 4.120090 2.365045 4.147063 4.710617 21 C 5.987615 3.909844 6.201800 4.233187 1.345358 22 C 1.721235 6.030965 10.195345 5.206634 5.918537 23 C 7.508324 3.592200 1.356834 5.004115 5.058005 24 C 3.992444 7.684544 11.216833 5.287910 6.676840 25 C 7.115294 5.493861 6.785096 4.071437 2.101649 26 C 4.708915 8.764358 12.513232 6.659157 7.812164 27 C 5.000657 8.138669 11.195050 5.024076 6.763913 28 C 6.085505 10.049581 13.636467 7.593953 8.839208 29 C 6.316455 9.507354 12.432471 6.203212 7.924517 30 C 6.783661 10.390477 13.606496 7.403305 8.895267 31 C 8.206622 11.784043 14.877426 8.631559 10.135227 32 H 2.761270 2.351166 6.102964 3.318268 4.144589 33 H 3.306783 3.930131 7.482043 2.614412 2.074884 34 H 3.436757 2.361403 6.390115 3.369428 2.062486 35 H 4.418264 4.967004 6.955154 2.572785 5.252651 36 H 4.785729 3.899328 5.472791 3.143284 5.236619 37 H 3.813242 4.595540 7.093132 3.874954 5.979104 38 H 5.244477 4.665014 6.462521 0.974500 2.471650 39 H 6.517656 4.510400 4.500002 2.340125 3.882185 40 H 6.937267 2.566826 2.615704 5.857703 5.294069 41 H 8.385596 5.202218 2.606816 4.760106 5.495391 42 H 5.891788 3.526128 6.200518 4.900232 2.134289 43 H 2.450524 6.833587 11.146990 6.249682 6.739048 44 H 8.048833 6.499246 7.310187 4.673749 3.141759 45 H 4.432823 8.721679 12.728061 7.144662 8.052744 46 H 4.947443 7.542120 10.293574 4.103419 6.111100 47 H 6.775501 10.894808 14.618047 8.628740 9.742791 48 H 7.140607 9.994490 12.571143 6.358138 8.228547 6 7 8 9 10 6 N 0.000000 7 N 5.147807 0.000000 8 N 7.003673 2.254391 0.000000 9 N 7.633857 10.790425 12.759949 0.000000 10 C 3.276141 3.031911 4.542766 10.471916 0.000000 11 C 2.509489 4.509211 5.991488 10.090403 1.573177 12 C 3.615941 2.450625 3.621683 10.500583 1.554201 13 C 4.722338 3.511155 4.492812 11.932659 1.544613 14 C 3.050528 5.463797 7.100605 10.157049 2.577100 15 C 1.297640 4.934731 6.528478 8.891280 2.582250 16 C 5.562133 4.409730 4.799396 13.014554 2.589397 17 C 5.564057 3.795003 4.815638 12.360205 2.560964 18 C 1.383642 6.052234 7.797619 6.868329 4.493347 19 C 6.892849 5.343856 5.377041 14.319255 3.881875 20 C 6.895955 4.833834 5.387701 13.717665 3.858650 21 C 6.096105 2.206465 1.326453 12.351872 3.632824 22 C 2.316771 6.525518 7.973601 7.766898 4.856379 23 C 7.441464 5.491707 5.626203 14.611919 4.342867 24 C 2.467924 6.779066 8.655039 5.394411 5.615676 25 C 6.452871 1.323694 1.358458 11.818646 4.187024 26 C 3.754749 7.966129 9.728560 4.828741 6.903844 27 C 2.860958 6.593057 8.651624 4.829552 5.695160 28 C 4.895966 8.835142 10.663906 3.506601 8.013742 29 C 4.246922 7.614959 9.687782 3.506204 6.995049 30 C 5.099556 8.683589 10.650890 2.584812 8.059839 31 C 6.494319 9.819022 11.792364 1.157228 9.380658 32 H 3.327761 5.026147 6.155873 10.958887 2.149251 33 H 2.991154 2.738467 4.157535 9.521229 2.166291 34 H 4.089316 3.317958 3.925118 11.162901 2.198484 35 H 2.849941 5.379412 7.253482 9.407403 2.864302 36 H 4.092573 5.613242 7.081599 11.139860 2.796181 37 H 3.258068 6.456803 8.049106 10.165779 3.519266 38 H 3.827470 1.978983 4.107035 9.815680 1.957820 39 H 5.358599 3.626597 5.024187 11.691192 2.729113 40 H 7.614663 6.178357 5.938183 15.141752 4.741995 41 H 7.638762 5.399485 5.966699 14.142458 4.724384 42 H 6.443683 3.235115 2.152263 12.950767 4.030088 43 H 3.359230 7.379004 8.706605 7.728954 5.871735 44 H 7.158853 2.103578 2.153974 11.985684 5.027609 45 H 4.109965 8.371249 9.976327 5.626744 7.184792 46 H 2.495474 5.849892 7.995572 5.641245 4.925864 47 H 5.856144 9.782944 11.534251 3.493069 8.986775 48 H 4.875989 7.751662 9.888156 3.492277 7.324397 11 12 13 14 15 11 C 0.000000 12 C 2.562164 0.000000 13 C 2.545024 2.550627 0.000000 14 C 1.539409 3.932759 3.095708 0.000000 15 C 1.512393 2.930705 3.903895 2.501951 0.000000 16 C 3.174930 3.139074 1.395693 3.829544 4.514762 17 C 3.597353 3.656213 1.399634 3.669154 4.957733 18 C 3.695229 4.497621 5.967048 4.306282 2.231080 19 C 4.455615 4.442337 2.456363 4.847823 5.851666 20 C 4.770889 4.828354 2.447204 4.716222 6.208354 21 C 4.944912 2.544815 3.682348 6.180139 5.468186 22 C 3.929669 4.624572 6.236816 4.775244 2.449621 23 C 5.088674 5.115530 2.798377 5.193500 6.554625 24 C 4.967937 5.628964 7.119658 5.368283 3.598910 25 C 5.705673 3.500520 4.338848 6.663905 6.192600 26 C 6.192474 6.773084 8.412383 6.631692 4.741833 27 C 5.269156 5.886850 7.159146 5.445360 4.150933 28 C 7.391866 7.907926 9.530094 7.718016 5.994181 29 C 6.634543 7.160975 8.439613 6.721335 5.537301 30 C 7.588686 8.084028 9.548939 7.763257 6.333727 31 C 8.964545 9.407651 10.854089 9.072373 7.744016 32 H 1.090765 2.834430 2.647951 2.145900 2.103462 33 H 2.802614 1.090166 3.484122 4.168695 2.592382 34 H 2.786259 1.087356 2.846547 4.263895 3.148722 35 H 2.180117 4.225748 3.568834 1.089319 2.778469 36 H 2.179615 4.272319 2.727723 1.091219 3.454792 37 H 2.165612 4.720994 4.034412 1.091848 2.716391 38 H 3.239480 2.426209 2.780666 3.816085 3.771553 39 H 3.798731 3.888188 2.136144 3.702769 5.000881 40 H 5.160342 5.127675 3.429982 5.613826 6.484431 41 H 5.652822 5.729250 3.429234 5.424723 7.065140 42 H 5.129562 2.883046 3.967856 6.445640 5.650959 43 H 4.960318 5.499582 7.233384 5.811278 3.506941 44 H 6.558519 4.483348 5.147734 7.391260 7.031017 45 H 6.368262 6.945470 8.665570 6.921238 4.865499 46 H 4.635933 5.290701 6.329234 4.712695 3.758960 47 H 8.322846 8.807516 10.506462 8.681415 6.883926 48 H 7.102048 7.589417 8.696899 7.061394 6.168451 16 17 18 19 20 16 C 0.000000 17 C 2.368480 0.000000 18 C 6.689585 6.891833 0.000000 19 C 1.385013 2.784482 8.046941 0.000000 20 C 2.755729 1.392771 8.222442 2.425476 0.000000 21 C 3.851387 4.354864 6.872157 4.625768 5.058493 22 C 6.692946 7.351196 1.372598 8.041060 8.612083 23 C 2.362250 2.383221 8.700643 1.384695 1.383938 24 C 7.978095 7.892723 1.474011 9.329176 9.257904 25 C 5.023868 4.455369 7.305690 5.719994 5.211888 26 C 9.185576 9.250020 2.512295 10.548889 10.610398 27 C 8.204034 7.703515 2.494421 9.510005 9.074527 28 C 10.393578 10.262635 3.784660 11.751356 11.637370 29 C 9.533827 8.887380 3.773953 10.824707 10.249820 30 C 10.557031 10.106911 4.283531 11.883932 11.480596 31 C 11.907655 11.333917 5.711106 13.221940 12.699809 32 H 2.755374 3.875434 4.310480 3.985694 4.843765 33 H 4.167031 4.510300 3.674534 5.500649 5.771134 34 H 2.930412 4.137173 4.823750 4.206419 5.138470 35 H 4.565625 3.879214 4.151346 5.580460 5.018656 36 H 3.360295 3.057154 5.374106 4.142029 3.888290 37 H 4.540453 4.672379 4.295649 5.502015 5.612060 38 H 4.075156 2.950014 4.985960 5.137950 4.275756 39 H 3.350919 1.081104 6.707301 3.865553 2.140298 40 H 2.152648 3.866219 8.686774 1.081801 3.410376 41 H 3.838030 2.163644 8.993070 3.400671 1.082352 42 H 3.763290 4.822136 7.143100 4.462976 5.402101 43 H 7.605496 8.385914 2.217157 8.941548 9.632660 44 H 5.918728 5.027851 8.009918 6.518135 5.697608 45 H 9.294090 9.624635 2.741833 10.657061 10.957378 46 H 7.459919 6.758396 2.690998 8.723014 8.119118 47 H 11.315474 11.285736 4.654825 12.680650 12.658252 48 H 9.882209 8.981484 4.639584 11.122160 10.314065 21 22 23 24 25 21 C 0.000000 22 C 6.913655 0.000000 23 C 5.152060 8.883915 0.000000 24 C 7.874816 2.538848 9.873471 0.000000 25 C 2.102261 7.707522 5.774782 8.007546 0.000000 26 C 8.934736 3.022482 11.169806 1.405830 9.142893 27 C 8.035465 3.782987 9.865541 1.405166 7.812218 28 C 9.978667 4.406115 12.291756 2.429808 9.975125 29 C 9.179547 4.962754 11.114592 2.430410 8.766446 30 C 10.095707 5.219965 12.273669 2.809600 9.809141 31 C 11.324455 6.623005 13.554010 4.237184 10.889051 32 H 4.991427 4.210664 4.856856 5.697166 6.104333 33 H 3.201377 3.869980 6.154228 4.709590 3.872626 34 H 2.650522 4.639570 5.134704 6.093624 4.152215 35 H 6.467356 4.914489 5.738309 4.965449 6.620896 36 H 6.219427 5.793799 4.335730 6.438022 6.699741 37 H 7.051762 4.626313 5.949913 5.362572 7.671243 38 H 3.720368 5.714434 5.180839 5.690949 3.204543 39 H 4.720067 7.356112 3.363419 7.542079 4.372555 40 H 5.143188 8.530421 2.161229 10.031473 6.468966 41 H 5.832930 9.485602 2.145052 9.934622 5.671267 42 H 1.078791 6.980466 5.220645 8.260020 3.158806 43 H 7.644177 1.078237 9.848427 2.945049 8.505358 44 H 3.145169 8.524265 6.389901 8.571628 1.079250 45 H 9.091715 2.723527 11.394625 2.165121 9.526194 46 H 7.425431 4.059305 8.979087 2.150530 7.090660 47 H 10.834706 5.059504 13.272409 3.409618 10.893254 48 H 9.498069 5.903130 11.282722 3.410578 8.857838 26 27 28 29 30 26 C 0.000000 27 C 2.415634 0.000000 28 C 1.385532 2.790602 0.000000 29 C 2.790873 1.386962 2.428571 0.000000 30 C 2.414789 2.414491 1.404752 1.403079 0.000000 31 C 3.719732 3.720219 2.454106 2.453353 1.427584 32 H 6.808214 6.173454 8.083108 7.554582 8.416461 33 H 5.804774 5.013244 6.910431 6.258354 7.112359 34 H 7.127221 6.557287 8.350766 7.868967 8.685383 35 H 6.292486 4.786630 7.245139 5.977383 7.115747 36 H 7.716518 6.446460 8.790611 7.694489 8.787458 37 H 6.502313 5.593174 7.610691 6.846734 7.767227 38 H 7.027396 5.352629 7.894045 6.441295 7.644305 39 H 8.931755 7.173625 9.838585 8.267459 9.548552 40 H 11.190068 10.321305 12.440209 11.662061 12.663514 41 H 11.313803 9.622548 12.270586 10.723534 12.007873 42 H 9.250253 8.581547 10.372978 9.779866 10.620511 43 H 2.911934 4.321184 4.245181 5.317967 5.292594 44 H 9.706176 8.227402 10.428284 9.061859 10.137621 45 H 1.082407 3.403933 2.127467 3.873146 3.387888 46 H 3.394943 1.081314 3.871905 2.141046 3.394778 47 H 2.144164 3.873293 1.082695 3.410296 2.160402 48 H 3.873737 2.146145 3.410422 1.082866 2.158555 31 32 33 34 35 31 C 0.000000 32 H 9.817894 0.000000 33 H 8.429918 3.260324 0.000000 34 H 10.047046 2.634047 1.771493 0.000000 35 H 8.360288 3.059613 4.298449 4.782166 0.000000 36 H 10.072589 2.489394 4.740095 4.557311 1.773129 37 H 9.079284 2.465046 4.862846 4.897245 1.770864 38 H 8.816030 4.055408 2.604426 3.477315 3.523121 39 H 10.707817 4.342078 4.552003 4.595065 3.598051 40 H 14.027484 4.506995 6.178155 4.689904 6.442722 41 H 13.166859 5.821058 6.619389 6.132555 5.578842 42 H 11.894537 4.948782 3.588526 2.552512 6.889600 43 H 6.624299 5.139348 4.709632 5.417080 5.968213 44 H 11.122093 7.040421 4.766052 5.203268 7.229471 45 H 4.579575 6.828012 5.999801 7.138459 6.742550 46 H 4.591686 5.629544 4.529113 6.063443 3.951165 47 H 2.678891 8.950126 7.794225 9.183236 8.255797 48 H 2.677636 8.090458 6.745947 8.394087 6.200714 36 37 38 39 40 36 H 0.000000 37 H 1.767707 0.000000 38 H 4.039621 4.843504 0.000000 39 H 3.233009 4.762874 2.458015 0.000000 40 H 4.932799 6.136102 6.115126 4.947292 0.000000 41 H 4.561801 6.322379 4.815708 2.485043 4.298911 42 H 6.465615 7.217008 4.543277 5.367244 4.766966 43 H 6.822821 5.582532 6.708376 8.413492 9.361962 44 H 7.402174 8.429766 3.734594 4.782414 7.301626 45 H 8.006176 6.697638 7.542641 9.418260 11.208827 46 H 5.644728 5.010712 4.446368 6.168719 9.588797 47 H 9.763447 8.511512 8.921251 10.890006 13.330027 48 H 7.956163 7.272054 6.530627 8.255212 12.017998 41 42 43 44 45 41 H 0.000000 42 H 6.266910 0.000000 43 H 10.525886 7.639361 0.000000 44 H 5.975864 4.172707 9.322810 0.000000 45 H 11.731439 9.285564 2.251006 10.170980 0.000000 46 H 8.618461 8.037778 4.802683 7.479559 4.299454 47 H 13.314125 11.180856 4.687808 11.354008 2.446660 48 H 10.685905 10.187569 6.337744 9.036141 4.955990 46 47 48 46 H 0.000000 47 H 4.954596 0.000000 48 H 2.468771 4.306294 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): 0.2706983 0.0615345 0.0585479 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 3072.3952002971 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.99D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-97453.chk" B after Tr= -0.002872 -0.004099 0.003592 Rot= 1.000000 0.000089 -0.000015 -0.000025 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= 42933267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3430 444. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 3.81D-15 for 1642 724. Error on total polarization charges = 0.02223 SCF Done: E(RB3LYP) = -1795.82536617 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 -0.000224855 0.000108507 -0.000183942 2 9 0.000183694 0.000163731 -0.000066493 3 9 -0.000125566 -0.000030534 0.000011654 4 8 0.000084022 0.000317725 0.000010607 5 7 -0.000169103 -0.000170237 -0.000242732 6 7 0.000232367 0.000012157 0.000165413 7 7 0.000255936 -0.000055731 0.000197655 8 7 0.000019836 -0.000124658 -0.000153765 9 7 -0.000327437 -0.000090687 0.000155883 10 6 0.000079544 -0.000257134 0.000350435 11 6 -0.000082620 0.000246281 -0.000384874 12 6 -0.000242310 0.000012309 -0.000167852 13 6 0.000105635 0.000106616 -0.000368453 14 6 0.000029165 0.000104160 0.000046645 15 6 0.000205139 -0.000137940 0.000159266 16 6 0.000203939 -0.000054723 0.000248291 17 6 0.000265059 -0.000036845 0.000255108 18 6 -0.000157753 0.000182857 -0.000262296 19 6 -0.000202963 0.000006868 -0.000168724 20 6 -0.000266807 -0.000092635 0.000042975 21 6 0.000488535 0.000347265 -0.000032143 22 6 0.000026223 -0.000139256 0.000135634 23 6 0.000263818 0.000077756 -0.000017506 24 6 0.000034688 0.000038177 -0.000170597 25 6 -0.000256315 -0.000056846 0.000089739 26 6 -0.000106789 0.000091764 -0.000248195 27 6 -0.000174735 -0.000170074 0.000346838 28 6 -0.000233527 0.000046590 -0.000248037 29 6 0.000182068 -0.000076939 0.000353242 30 6 0.000019026 0.000001382 0.000036515 31 6 0.000584064 0.000157651 -0.000269878 32 1 -0.000104023 -0.000144868 0.000122856 33 1 0.000039835 -0.000058549 -0.000002828 34 1 -0.000151461 -0.000170843 0.000160360 35 1 -0.000025952 0.000068894 0.000098046 36 1 -0.000136939 0.000041553 -0.000036692 37 1 0.000032083 -0.000055349 -0.000010355 38 1 -0.000289379 -0.000180887 -0.000000738 39 1 0.000104382 -0.000012736 -0.000016159 40 1 0.000028162 0.000006626 -0.000034807 41 1 0.000016506 0.000003775 0.000070475 42 1 -0.000105006 -0.000043003 0.000020164 43 1 -0.000015660 -0.000001743 -0.000044817 44 1 -0.000016792 0.000061143 0.000020225 45 1 -0.000031323 -0.000041924 0.000069288 46 1 -0.000163215 -0.000037915 0.000023606 47 1 0.000063819 0.000037606 -0.000084592 48 1 0.000062985 0.000000664 0.000025552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584064 RMS 0.000166574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568888 RMS 0.000130801 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= -1.48D-04 DEPred=-1.50D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 4.2426D-01 3.7458D-01 Trust test= 9.83D-01 RLast= 1.25D-01 DXMaxT set to 3.75D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00236 0.00250 0.00345 0.00617 0.00765 Eigenvalues --- 0.00919 0.01104 0.01173 0.01409 0.01573 Eigenvalues --- 0.01583 0.01645 0.01696 0.01697 0.01753 Eigenvalues --- 0.01925 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02134 0.02142 0.02154 0.02156 0.02161 Eigenvalues --- 0.02186 0.02195 0.02227 0.02237 0.02266 Eigenvalues --- 0.02279 0.02284 0.02289 0.02352 0.02449 Eigenvalues --- 0.02492 0.02526 0.02634 0.03566 0.04622 Eigenvalues --- 0.04822 0.04947 0.05390 0.05469 0.05629 Eigenvalues --- 0.05856 0.06577 0.06884 0.09406 0.12832 Eigenvalues --- 0.14719 0.15944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16026 0.17003 Eigenvalues --- 0.17105 0.18497 0.19110 0.21917 0.22211 Eigenvalues --- 0.22567 0.22771 0.23141 0.23647 0.23865 Eigenvalues --- 0.23954 0.24099 0.24677 0.24741 0.24892 Eigenvalues --- 0.24986 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25407 0.26337 0.27186 0.27343 0.28233 Eigenvalues --- 0.28598 0.29299 0.31366 0.32011 0.34563 Eigenvalues --- 0.34622 0.34682 0.34752 0.34962 0.35138 Eigenvalues --- 0.35237 0.35582 0.35619 0.35636 0.35716 Eigenvalues --- 0.35756 0.35792 0.35802 0.36079 0.36141 Eigenvalues --- 0.36233 0.37259 0.40827 0.41394 0.41931 Eigenvalues --- 0.42235 0.42719 0.43215 0.44933 0.45051 Eigenvalues --- 0.46107 0.46406 0.46659 0.46926 0.47297 Eigenvalues --- 0.47568 0.47897 0.48195 0.48546 0.50615 Eigenvalues --- 0.50816 0.52489 0.52668 0.53946 0.57898 Eigenvalues --- 0.60759 0.65218 1.30129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.93089226D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00467 0.34172 0.23055 0.42306 Iteration 1 RMS(Cart)= 0.01393780 RMS(Int)= 0.00003758 Iteration 2 RMS(Cart)= 0.00008137 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33159 -0.00022 0.00379 -0.00401 -0.00022 3.33137 R2 3.25266 0.00012 0.00326 -0.00304 0.00022 3.25288 R3 2.57931 -0.00003 0.00218 -0.00216 0.00002 2.57933 R4 2.56404 0.00012 -0.00600 0.00597 -0.00003 2.56401 R5 2.68168 -0.00006 -0.00408 0.00388 -0.00020 2.68147 R6 1.84154 -0.00013 -0.00042 0.00033 -0.00009 1.84145 R7 2.57244 -0.00009 -0.00035 0.00013 -0.00021 2.57222 R8 2.75842 -0.00011 -0.00217 0.00201 -0.00015 2.75827 R9 2.54236 -0.00013 0.00279 -0.00273 0.00007 2.54242 R10 2.45218 -0.00012 -0.00306 0.00291 -0.00016 2.45203 R11 2.61470 -0.00038 -0.00113 0.00074 -0.00040 2.61431 R12 2.50142 0.00010 0.00073 -0.00061 0.00013 2.50155 R13 2.50663 -0.00010 -0.00319 0.00292 -0.00027 2.50636 R14 2.56711 -0.00021 -0.00127 0.00105 -0.00022 2.56690 R15 2.18684 -0.00037 -0.00097 0.00083 -0.00013 2.18671 R16 2.97287 -0.00039 0.00293 -0.00371 -0.00078 2.97209 R17 2.93701 -0.00029 0.00057 -0.00106 -0.00049 2.93652 R18 2.91890 -0.00057 -0.00066 -0.00005 -0.00071 2.91819 R19 2.90906 -0.00019 -0.00026 0.00001 -0.00025 2.90881 R20 2.85801 -0.00003 -0.00047 0.00033 -0.00014 2.85787 R21 2.06125 0.00021 0.00111 -0.00080 0.00031 2.06155 R22 2.06011 0.00003 0.00018 -0.00012 0.00006 2.06017 R23 2.05481 0.00025 0.00036 -0.00009 0.00027 2.05508 R24 2.63748 -0.00022 -0.00093 0.00074 -0.00019 2.63729 R25 2.64493 -0.00035 -0.00017 -0.00013 -0.00030 2.64462 R26 2.05852 -0.00006 -0.00067 0.00062 -0.00005 2.05847 R27 2.06210 0.00013 0.00039 -0.00027 0.00012 2.06223 R28 2.06329 0.00006 0.00017 -0.00009 0.00008 2.06337 R29 2.61729 0.00011 -0.00038 0.00048 0.00010 2.61740 R30 2.63196 0.00018 -0.00063 0.00078 0.00015 2.63210 R31 2.04299 0.00007 0.00039 -0.00031 0.00009 2.04308 R32 2.59383 0.00015 -0.00035 0.00050 0.00015 2.59399 R33 2.78548 -0.00010 0.00039 -0.00052 -0.00012 2.78535 R34 2.61669 -0.00007 0.00107 -0.00113 -0.00006 2.61663 R35 2.04431 -0.00004 -0.00001 -0.00004 -0.00006 2.04425 R36 2.61526 -0.00009 0.00091 -0.00097 -0.00006 2.61520 R37 2.04535 -0.00007 0.00009 -0.00017 -0.00008 2.04526 R38 2.03862 0.00007 0.00049 -0.00042 0.00007 2.03869 R39 2.03757 -0.00004 0.00000 -0.00007 -0.00006 2.03751 R40 2.65663 -0.00018 -0.00153 0.00135 -0.00018 2.65645 R41 2.65538 -0.00046 -0.00054 0.00006 -0.00048 2.65490 R42 2.03949 0.00003 0.00011 -0.00011 -0.00000 2.03948 R43 2.61828 0.00011 0.00007 0.00006 0.00012 2.61840 R44 2.04545 0.00008 0.00079 -0.00070 0.00009 2.04555 R45 2.62098 0.00022 0.00003 0.00018 0.00021 2.62119 R46 2.04339 0.00012 0.00027 -0.00010 0.00016 2.04355 R47 2.65460 -0.00025 -0.00078 0.00051 -0.00027 2.65433 R48 2.04600 0.00000 0.00030 -0.00029 0.00001 2.04600 R49 2.65144 -0.00018 -0.00075 0.00057 -0.00018 2.65125 R50 2.04632 -0.00002 0.00034 -0.00037 -0.00003 2.04629 R51 2.69774 0.00029 0.00156 -0.00122 0.00033 2.69808 A1 1.55923 -0.00007 -0.00149 0.00132 -0.00017 1.55907 A2 1.89064 -0.00030 0.00198 -0.00269 -0.00071 1.88993 A3 2.10452 -0.00018 -0.00097 0.00065 -0.00031 2.10421 A4 1.90615 -0.00003 -0.00154 0.00152 -0.00002 1.90613 A5 2.27251 0.00022 0.00250 -0.00217 0.00033 2.27284 A6 1.96506 0.00007 0.00230 -0.00226 0.00003 1.96509 A7 1.79798 -0.00003 0.00131 -0.00170 -0.00039 1.79758 A8 1.79881 -0.00000 0.00234 -0.00283 -0.00049 1.79831 A9 1.87107 0.00009 0.00224 -0.00204 0.00021 1.87128 A10 1.90286 -0.00008 0.00038 -0.00059 -0.00020 1.90266 A11 1.92511 -0.00000 -0.00112 0.00108 -0.00003 1.92507 A12 1.92024 0.00016 0.00191 -0.00154 0.00038 1.92062 A13 1.90986 -0.00014 -0.00482 0.00457 -0.00025 1.90961 A14 1.93368 -0.00002 0.00144 -0.00152 -0.00009 1.93360 A15 1.95084 -0.00019 -0.00277 0.00222 -0.00053 1.95031 A16 1.98286 -0.00003 0.00006 -0.00055 -0.00047 1.98239 A17 1.85267 0.00010 0.00030 0.00008 0.00037 1.85304 A18 1.92216 0.00016 -0.00069 0.00072 0.00006 1.92222 A19 1.88733 0.00000 0.00219 -0.00182 0.00037 1.88770 A20 1.86206 -0.00003 0.00126 -0.00095 0.00031 1.86237 A21 1.96137 -0.00018 0.00062 -0.00106 -0.00044 1.96093 A22 1.88578 -0.00003 -0.00022 -0.00011 -0.00032 1.88546 A23 1.87169 0.00023 0.00212 -0.00124 0.00089 1.87258 A24 1.89791 0.00000 -0.00364 0.00309 -0.00055 1.89736 A25 1.94499 -0.00002 -0.00042 0.00063 0.00021 1.94520 A26 1.90041 0.00001 0.00165 -0.00142 0.00023 1.90065 A27 2.15311 -0.00053 0.00081 -0.00151 -0.00069 2.15241 A28 2.10829 0.00029 -0.00110 0.00146 0.00037 2.10867 A29 2.02176 0.00025 0.00024 0.00008 0.00032 2.02208 A30 1.93560 -0.00016 -0.00485 0.00429 -0.00055 1.93504 A31 1.93292 -0.00006 0.00017 -0.00027 -0.00010 1.93281 A32 1.91298 0.00008 0.00142 -0.00112 0.00030 1.91328 A33 1.89912 0.00008 0.00126 -0.00121 0.00006 1.89918 A34 1.89476 0.00004 0.00124 -0.00115 0.00009 1.89485 A35 1.88740 0.00003 0.00091 -0.00069 0.00022 1.88763 A36 1.97676 0.00009 -0.00049 0.00069 0.00020 1.97696 A37 2.10042 0.00001 0.00193 -0.00188 0.00006 2.10048 A38 2.20518 -0.00010 -0.00129 0.00111 -0.00018 2.20501 A39 2.08571 -0.00025 -0.00058 0.00021 -0.00036 2.08534 A40 2.03152 0.00035 0.00046 0.00003 0.00050 2.03202 A41 2.16596 -0.00009 0.00010 -0.00024 -0.00014 2.16582 A42 2.13658 -0.00014 -0.00066 0.00043 -0.00023 2.13635 A43 2.06496 0.00000 -0.00381 0.00368 -0.00013 2.06482 A44 2.08162 0.00014 0.00447 -0.00412 0.00036 2.08197 A45 1.99660 -0.00002 -0.00059 0.00055 -0.00003 1.99657 A46 2.08423 -0.00033 -0.00219 0.00151 -0.00069 2.08354 A47 2.20235 0.00035 0.00278 -0.00207 0.00072 2.20307 A48 2.04298 -0.00005 0.00106 -0.00109 -0.00003 2.04295 A49 2.11262 0.00003 0.00058 -0.00053 0.00005 2.11266 A50 2.12759 0.00002 -0.00164 0.00162 -0.00002 2.12757 A51 2.06385 -0.00000 0.00178 -0.00171 0.00006 2.06391 A52 2.11854 0.00001 0.00130 -0.00127 0.00002 2.11856 A53 2.10079 -0.00000 -0.00307 0.00298 -0.00009 2.10071 A54 1.92546 0.00007 -0.00034 0.00069 0.00035 1.92581 A55 2.14695 0.00000 0.00017 -0.00016 0.00001 2.14696 A56 2.21073 -0.00007 0.00020 -0.00054 -0.00034 2.21039 A57 1.92707 -0.00007 0.00028 -0.00031 -0.00002 1.92704 A58 2.10185 0.00005 0.00116 -0.00112 0.00003 2.10189 A59 2.25426 0.00002 -0.00145 0.00143 -0.00001 2.25425 A60 2.06599 -0.00007 0.00106 -0.00116 -0.00010 2.06590 A61 2.08195 0.00003 0.00145 -0.00137 0.00008 2.08203 A62 2.13524 0.00004 -0.00252 0.00253 0.00001 2.13526 A63 2.11976 0.00035 0.00162 -0.00091 0.00071 2.12047 A64 2.09543 -0.00028 -0.00210 0.00152 -0.00058 2.09485 A65 2.06800 -0.00006 0.00048 -0.00061 -0.00013 2.06787 A66 1.99636 -0.00001 -0.00177 0.00233 0.00056 1.99692 A67 2.12683 0.00005 0.00106 -0.00120 -0.00014 2.12669 A68 2.15999 -0.00004 0.00071 -0.00113 -0.00042 2.15958 A69 2.11230 0.00004 -0.00022 0.00029 0.00007 2.11237 A70 2.10128 -0.00005 -0.00075 0.00063 -0.00012 2.10116 A71 2.06959 0.00001 0.00097 -0.00092 0.00005 2.06964 A72 2.11221 -0.00003 -0.00132 0.00124 -0.00008 2.11213 A73 2.07987 -0.00011 -0.00269 0.00233 -0.00036 2.07952 A74 2.09110 0.00013 0.00401 -0.00357 0.00044 2.09154 A75 2.09198 0.00014 0.00105 -0.00079 0.00027 2.09225 A76 2.09648 0.00005 0.00142 -0.00120 0.00021 2.09669 A77 2.09472 -0.00018 -0.00247 0.00199 -0.00048 2.09424 A78 2.09186 0.00020 0.00194 -0.00151 0.00043 2.09229 A79 2.09739 -0.00003 0.00047 -0.00047 -0.00000 2.09739 A80 2.09393 -0.00017 -0.00242 0.00199 -0.00043 2.09351 A81 2.09001 -0.00029 -0.00194 0.00139 -0.00055 2.08946 A82 2.09610 0.00013 0.00035 -0.00012 0.00023 2.09633 A83 2.09708 0.00016 0.00159 -0.00127 0.00032 2.09740 A84 3.14158 -0.00002 -0.00051 0.00014 -0.00036 3.14121 A85 3.14142 -0.00002 -0.00052 0.00012 -0.00040 3.14102 D1 0.00977 -0.00003 -0.00138 0.00059 -0.00079 0.00897 D2 3.11050 0.00003 0.00287 -0.00159 0.00127 3.11177 D3 -0.00698 0.00005 0.00191 -0.00117 0.00074 -0.00623 D4 3.13119 0.00001 0.00116 -0.00101 0.00015 3.13135 D5 -2.76007 -0.00026 0.00411 -0.00713 -0.00302 -2.76309 D6 -0.68188 -0.00007 0.00788 -0.01044 -0.00256 -0.68444 D7 1.44506 -0.00014 0.00921 -0.01202 -0.00282 1.44224 D8 3.13903 -0.00008 -0.00266 0.00180 -0.00086 3.13817 D9 -0.00056 -0.00013 -0.00330 0.00160 -0.00169 -0.00225 D10 -1.01558 0.00003 -0.00892 0.01015 0.00123 -1.01435 D11 1.07837 -0.00010 -0.01321 0.01326 0.00006 1.07843 D12 3.12441 0.00001 -0.01026 0.01089 0.00063 3.12504 D13 2.12354 0.00010 -0.00814 0.01040 0.00226 2.12580 D14 -2.06570 -0.00003 -0.01242 0.01351 0.00109 -2.06461 D15 -0.01966 0.00008 -0.00948 0.01114 0.00166 -0.01800 D16 -0.00339 0.00015 0.00348 -0.00161 0.00187 -0.00152 D17 -3.13556 -0.00000 0.00008 -0.00023 -0.00014 -3.13570 D18 3.14046 0.00008 0.00276 -0.00184 0.00093 3.14139 D19 0.00829 -0.00007 -0.00063 -0.00045 -0.00108 0.00721 D20 -0.00968 0.00001 0.00043 0.00018 0.00060 -0.00907 D21 -3.10749 -0.00007 -0.00420 0.00260 -0.00161 -3.10910 D22 0.00421 0.00003 0.00111 -0.00113 -0.00002 0.00420 D23 -3.13381 0.00001 -0.00016 0.00009 -0.00007 -3.13388 D24 0.00437 0.00008 0.00213 -0.00111 0.00101 0.00538 D25 -3.13922 0.00002 -0.00024 0.00038 0.00015 -3.13907 D26 0.00565 -0.00009 -0.00202 0.00086 -0.00117 0.00448 D27 3.13739 0.00007 0.00152 -0.00059 0.00094 3.13833 D28 -0.00636 0.00001 -0.00013 0.00020 0.00006 -0.00630 D29 3.13727 0.00007 0.00228 -0.00133 0.00095 3.13822 D30 -0.92364 -0.00000 0.00605 -0.00367 0.00238 -0.92126 D31 1.26476 0.00003 0.00296 -0.00131 0.00165 1.26641 D32 -2.97767 0.00004 0.00472 -0.00272 0.00200 -2.97567 D33 -2.99059 -0.00004 0.00322 -0.00093 0.00229 -2.98830 D34 -0.80219 -0.00001 0.00013 0.00143 0.00156 -0.80063 D35 1.23857 0.00000 0.00189 0.00002 0.00191 1.24048 D36 1.16422 -0.00003 0.00333 -0.00102 0.00232 1.16654 D37 -2.93056 0.00000 0.00025 0.00135 0.00159 -2.92898 D38 -0.88981 0.00001 0.00201 -0.00007 0.00194 -0.88787 D39 1.14683 -0.00029 -0.01433 -0.00053 -0.01487 1.13196 D40 -0.94007 -0.00014 -0.01203 -0.00179 -0.01382 -0.95389 D41 -3.03500 -0.00014 -0.01146 -0.00242 -0.01388 -3.04888 D42 -3.08908 -0.00014 -0.01028 -0.00424 -0.01452 -3.10359 D43 1.10721 0.00001 -0.00798 -0.00549 -0.01347 1.09374 D44 -0.98771 0.00001 -0.00741 -0.00612 -0.01353 -1.00125 D45 -0.97491 -0.00022 -0.01411 -0.00052 -0.01464 -0.98955 D46 -3.06181 -0.00007 -0.01181 -0.00178 -0.01359 -3.07540 D47 1.12645 -0.00007 -0.01124 -0.00241 -0.01365 1.11280 D48 -3.11289 0.00015 0.00683 0.00590 0.01272 -3.10016 D49 0.03677 0.00015 0.01084 0.00227 0.01310 0.04987 D50 1.11600 0.00012 0.00765 0.00500 0.01264 1.12865 D51 -2.01752 0.00013 0.01166 0.00136 0.01302 -2.00450 D52 -1.00428 0.00003 0.00752 0.00488 0.01240 -0.99189 D53 2.14537 0.00003 0.01153 0.00124 0.01277 2.15815 D54 1.12802 -0.00004 0.00487 -0.00572 -0.00086 1.12716 D55 -0.98237 0.00001 0.00640 -0.00689 -0.00049 -0.98286 D56 -3.06337 -0.00004 0.00426 -0.00516 -0.00090 -3.06427 D57 -1.09352 0.00003 0.00739 -0.00726 0.00013 -1.09339 D58 3.07928 0.00008 0.00892 -0.00843 0.00049 3.07977 D59 0.99828 0.00003 0.00678 -0.00670 0.00008 0.99836 D60 -3.12204 -0.00003 0.00500 -0.00548 -0.00048 -3.12253 D61 1.05076 0.00002 0.00653 -0.00665 -0.00012 1.05064 D62 -1.03025 -0.00003 0.00439 -0.00492 -0.00052 -1.03077 D63 1.92568 0.00003 0.00091 -0.00233 -0.00142 1.92426 D64 -1.26252 0.00011 0.00578 -0.00484 0.00094 -1.26158 D65 -2.15388 -0.00012 -0.00325 0.00080 -0.00245 -2.15633 D66 0.94110 -0.00005 0.00162 -0.00171 -0.00009 0.94101 D67 -0.10959 -0.00006 -0.00029 -0.00152 -0.00181 -0.11140 D68 2.98540 0.00002 0.00458 -0.00403 0.00055 2.98595 D69 0.00634 0.00006 0.00274 -0.00182 0.00092 0.00726 D70 -3.13580 -0.00000 0.00271 -0.00254 0.00016 -3.13564 D71 3.14024 0.00006 -0.00110 0.00165 0.00056 3.14079 D72 -0.00190 -0.00000 -0.00113 0.00093 -0.00020 -0.00210 D73 3.13598 -0.00001 -0.00298 0.00276 -0.00022 3.13577 D74 0.00336 0.00002 -0.00380 0.00397 0.00017 0.00352 D75 0.00187 -0.00000 0.00074 -0.00060 0.00014 0.00201 D76 -3.13075 0.00002 -0.00008 0.00060 0.00052 -3.13023 D77 -3.14123 -0.00006 0.00070 -0.00130 -0.00061 3.14135 D78 0.00116 -0.00005 0.00073 -0.00128 -0.00055 0.00061 D79 0.00090 0.00001 0.00073 -0.00060 0.00013 0.00103 D80 -3.13990 0.00001 0.00076 -0.00058 0.00019 -3.13971 D81 -0.00089 0.00001 0.00000 -0.00002 -0.00002 -0.00091 D82 -3.13973 0.00000 -0.00108 0.00104 -0.00003 -3.13976 D83 3.13166 -0.00002 0.00079 -0.00120 -0.00041 3.13125 D84 -0.00718 -0.00002 -0.00029 -0.00014 -0.00043 -0.00761 D85 0.00328 -0.00005 -0.00212 0.00153 -0.00058 0.00270 D86 -3.13450 -0.00001 -0.00129 0.00136 0.00007 -3.13443 D87 3.14102 -0.00004 -0.00076 0.00023 -0.00053 3.14049 D88 0.00324 0.00001 0.00006 0.00006 0.00013 0.00337 D89 -3.02598 -0.00001 0.00401 -0.00466 -0.00065 -3.02663 D90 0.11669 -0.00001 0.00455 -0.00529 -0.00074 0.11595 D91 0.11964 -0.00003 0.00258 -0.00330 -0.00071 0.11893 D92 -3.02088 -0.00003 0.00313 -0.00393 -0.00080 -3.02168 D93 -3.14158 0.00000 0.00032 -0.00038 -0.00006 3.14155 D94 0.00023 -0.00000 0.00010 -0.00010 0.00001 0.00024 D95 -0.00078 -0.00001 0.00029 -0.00040 -0.00012 -0.00090 D96 3.14102 -0.00001 0.00007 -0.00012 -0.00005 3.14097 D97 3.14158 -0.00001 -0.00067 0.00067 0.00000 3.14159 D98 -0.00023 -0.00000 -0.00045 0.00039 -0.00006 -0.00029 D99 -0.00273 -0.00000 0.00040 -0.00038 0.00002 -0.00271 D100 3.13865 0.00000 0.00062 -0.00067 -0.00004 3.13860 D101 -3.13586 0.00000 0.00075 -0.00078 -0.00003 -3.13589 D102 0.01270 0.00000 0.00165 -0.00158 0.00008 0.01277 D103 0.00467 0.00000 0.00021 -0.00016 0.00006 0.00473 D104 -3.12995 0.00000 0.00112 -0.00096 0.00016 -3.12979 D105 3.13699 -0.00000 -0.00086 0.00086 0.00000 3.13699 D106 -0.00302 -0.00000 -0.00142 0.00139 -0.00002 -0.00304 D107 -0.00356 -0.00000 -0.00034 0.00026 -0.00008 -0.00364 D108 3.13961 -0.00000 -0.00089 0.00078 -0.00011 3.13950 D109 -0.00268 -0.00000 0.00008 -0.00009 -0.00002 -0.00269 D110 -3.14042 0.00000 0.00027 -0.00022 0.00004 -3.14037 D111 3.13207 -0.00000 -0.00082 0.00070 -0.00012 3.13195 D112 -0.00567 -0.00000 -0.00063 0.00057 -0.00006 -0.00573 D113 0.00047 0.00000 0.00017 -0.00010 0.00007 0.00054 D114 -3.13977 -0.00000 0.00010 -0.00014 -0.00004 -3.13981 D115 3.14047 0.00000 0.00072 -0.00063 0.00009 3.14057 D116 0.00023 -0.00000 0.00065 -0.00067 -0.00002 0.00022 D117 -0.00051 0.00000 -0.00025 0.00025 0.00000 -0.00051 D118 -3.14156 0.00000 -0.00015 0.00025 0.00009 -3.14147 D119 3.13723 -0.00000 -0.00043 0.00037 -0.00006 3.13717 D120 -0.00382 0.00000 -0.00033 0.00037 0.00004 -0.00379 D121 0.00161 -0.00000 0.00013 -0.00015 -0.00003 0.00158 D122 -3.14053 -0.00000 0.00003 -0.00015 -0.00012 -3.14065 D123 -3.14134 0.00000 0.00020 -0.00011 0.00008 -3.14125 D124 -0.00029 0.00000 0.00010 -0.00011 -0.00001 -0.00030 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.100271 0.001800 NO RMS Displacement 0.013953 0.001200 NO Predicted change in Energy=-2.502069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752020 -1.702955 2.556440 2 9 0 -3.585164 -1.138386 1.757920 3 9 0 -7.066470 -1.208466 -1.386772 4 8 0 -0.925808 0.292119 -1.307481 5 7 0 -2.133337 2.082698 0.700191 6 7 0 1.559731 -1.010728 0.218209 7 7 0 -1.801700 2.806443 -0.403878 8 7 0 -3.441168 3.842585 0.746111 9 7 0 8.711800 0.930314 -1.609854 10 6 0 -1.592279 -0.206558 -0.158295 11 6 0 -0.889370 -1.556426 0.238391 12 6 0 -1.453291 0.825335 0.995226 13 6 0 -3.079188 -0.476238 -0.476173 14 6 0 -0.812445 -2.530347 -0.951118 15 6 0 0.482355 -1.368298 0.846746 16 6 0 -3.996955 -0.926313 0.473994 17 6 0 -3.582260 -0.285189 -1.768049 18 6 0 2.667562 -0.965744 1.045596 19 6 0 -5.331810 -1.179677 0.204965 20 6 0 -4.915351 -0.524689 -2.092917 21 6 0 -3.112427 2.718631 1.368813 22 6 0 2.414877 -1.308549 2.350542 23 6 0 -5.763615 -0.968529 -1.093593 24 6 0 3.971759 -0.566771 0.486661 25 6 0 -2.615699 3.847920 -0.332623 26 6 0 5.150142 -0.636428 1.249973 27 6 0 4.057226 -0.102955 -0.836726 28 6 0 6.370149 -0.252540 0.716972 29 6 0 5.272969 0.282951 -1.381719 30 6 0 6.440384 0.211669 -0.606850 31 6 0 7.694920 0.608387 -1.161156 32 1 0 -1.514684 -2.009614 1.008927 33 1 0 -0.395334 1.041179 1.145787 34 1 0 -1.870294 0.442457 1.923758 35 1 0 -0.180172 -2.128141 -1.741702 36 1 0 -1.806477 -2.721967 -1.358647 37 1 0 -0.391549 -3.481704 -0.619476 38 1 0 -1.092536 1.250427 -1.365830 39 1 0 -2.902703 0.052692 -2.538062 40 1 0 -6.001286 -1.526255 0.980797 41 1 0 -5.286535 -0.372974 -3.098200 42 1 0 -3.540483 2.340694 2.284125 43 1 0 3.093254 -1.348318 3.187647 44 1 0 -2.608176 4.628662 -1.077714 45 1 0 5.121574 -0.999463 2.269336 46 1 0 3.157682 -0.046826 -1.434302 47 1 0 7.268923 -0.313244 1.317599 48 1 0 5.322840 0.639950 -2.402810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446069 0.000000 3 F 8.770531 4.691854 0.000000 4 O 4.661041 4.302929 6.321848 0.000000 5 N 5.109023 3.688085 6.286729 2.948736 0.000000 6 N 2.568832 5.371866 8.776469 3.194220 4.841523 7 N 5.968219 4.838986 6.693532 2.811674 1.361160 8 N 7.184227 5.084738 6.573060 4.811453 2.193110 9 N 9.362169 12.916529 15.924131 9.663447 11.148152 10 C 3.886480 2.917495 5.699100 1.418974 2.504083 11 C 2.844113 3.122663 6.396780 2.410013 3.873491 12 C 3.700410 2.997129 6.427911 2.421780 1.459613 13 C 5.037830 2.384455 4.154968 2.432795 2.970962 14 C 3.928751 4.118788 6.407027 2.847132 5.074619 15 C 1.762886 4.174662 7.873938 3.062777 4.332747 16 C 5.243330 1.364923 3.600553 3.753687 3.546601 17 C 6.284684 3.627728 3.624573 2.757199 3.714630 18 C 2.548613 6.295537 10.036270 4.475656 5.697450 19 C 6.543412 2.337552 2.354464 4.885338 4.595494 20 C 7.424549 4.120069 2.365059 4.147353 4.726470 21 C 5.991229 3.905312 6.216896 4.222773 1.345393 22 C 1.721350 6.031637 10.191834 5.206097 5.908508 23 C 7.504373 3.592441 1.356818 5.003934 5.070164 24 C 3.992696 7.684395 11.214455 5.286095 6.658639 25 C 7.106365 5.493039 6.818184 4.055835 2.101282 26 C 4.710394 8.764447 12.511005 6.657322 7.793906 27 C 4.999796 8.136978 11.192020 5.020789 6.742571 28 C 6.086930 10.048708 13.633864 7.591182 8.818327 29 C 6.316004 9.504949 12.429244 6.199229 7.901064 30 C 6.784517 10.388763 13.603682 7.399875 8.872306 31 C 8.207721 11.781872 14.874491 8.627769 10.111026 32 H 2.761663 2.367892 6.099470 3.318206 4.150309 33 H 3.291904 3.911551 7.481899 2.619354 2.074602 34 H 3.446681 2.338235 6.378511 3.369801 2.063177 35 H 4.418574 4.982062 6.956499 2.569470 5.244889 36 H 4.786669 3.922301 5.473481 3.140527 5.237409 37 H 3.815513 4.619775 7.093019 3.873051 5.978120 38 H 5.244907 4.655903 6.460222 0.974452 2.458532 39 H 6.511010 4.509976 4.500327 2.340890 3.898606 40 H 6.936931 2.567491 2.615529 5.856891 5.297575 41 H 8.379018 5.202156 2.606760 4.760773 5.513687 42 H 5.903460 3.518932 6.205208 4.892118 2.134355 43 H 2.450626 6.832968 11.142929 6.249005 6.728786 44 H 8.036626 6.500320 7.351460 4.657119 3.141393 45 H 4.435125 8.722851 12.726320 7.143713 8.037143 46 H 4.945300 7.539745 10.290041 4.099495 6.089812 47 H 6.777614 10.894308 14.615695 8.626189 9.722357 48 H 7.139731 9.991331 12.567576 6.353451 8.203945 6 7 8 9 10 6 N 0.000000 7 N 5.124159 0.000000 8 N 6.988728 2.254754 0.000000 9 N 7.632926 10.747461 12.717174 0.000000 10 C 3.274693 3.030238 4.542235 10.467738 0.000000 11 C 2.509240 4.503274 5.993226 10.088724 1.572763 12 C 3.612919 2.450239 3.621810 10.494119 1.553941 13 C 4.720955 3.523237 4.503025 11.928580 1.544239 14 C 3.050211 5.455220 7.099650 10.154868 2.576181 15 C 1.297557 4.920308 6.523608 8.890572 2.581444 16 C 5.563210 4.418514 4.808881 13.011607 2.588494 17 C 5.559829 3.819627 4.835228 12.355015 2.560765 18 C 1.383432 6.025336 7.779865 6.868716 4.491321 19 C 6.893624 5.359246 5.393559 14.316725 3.881110 20 C 6.892330 4.862522 5.413537 13.713118 3.858338 21 C 6.087780 2.206388 1.326311 12.324077 3.633131 22 C 2.316639 6.503808 7.962515 7.768428 4.854478 23 C 7.440027 5.515695 5.650229 14.608551 4.342283 24 C 2.467193 6.745699 8.629091 5.394870 5.612864 25 C 6.429937 1.323762 1.358343 11.766732 4.185280 26 C 3.754423 7.932004 9.701857 4.828943 6.901322 27 C 2.859094 6.555835 8.619661 4.830159 5.691037 28 C 4.895277 8.797317 10.631690 3.506649 8.010522 29 C 4.245176 7.574638 9.650639 3.506662 6.990567 30 C 5.098604 8.643264 10.614101 2.584917 8.056041 31 C 6.493437 9.777050 11.752028 1.157157 9.376669 32 H 3.327917 5.027206 6.166737 10.958201 2.149289 33 H 2.982114 2.737788 4.157490 9.515552 2.165677 34 H 4.097037 3.318286 3.926241 11.167145 2.198513 35 H 2.849057 5.363697 7.243816 9.404185 2.862465 36 H 4.092209 5.610252 7.084883 11.137164 2.795355 37 H 3.258056 6.447930 8.050479 10.164532 3.518668 38 H 3.828384 1.962002 4.086031 9.812595 1.957214 39 H 5.351748 3.653778 5.043711 11.684539 2.729050 40 H 7.616842 6.190809 5.952623 15.140049 4.741147 41 H 7.633915 5.432507 5.996252 14.137436 4.724221 42 H 6.442998 3.235065 2.151982 12.933317 4.031056 43 H 3.359051 7.356743 8.695127 7.731509 5.869682 44 H 7.131170 2.103554 2.153632 11.920688 5.025607 45 H 4.110228 8.340427 9.954204 5.626889 7.183169 46 H 2.492659 5.813638 7.964078 5.642149 4.920959 47 H 5.855768 9.745365 11.502328 3.492608 8.983905 48 H 4.873959 7.710285 9.847863 3.492583 7.319378 11 12 13 14 15 11 C 0.000000 12 C 2.561951 0.000000 13 C 2.544153 2.550030 0.000000 14 C 1.539277 3.931863 3.095652 0.000000 15 C 1.512322 2.929300 3.902624 2.501835 0.000000 16 C 3.179565 3.132121 1.395593 3.839918 4.516471 17 C 3.590752 3.660802 1.399473 3.657867 4.952916 18 C 3.694895 4.493543 5.964942 4.306425 2.230857 19 C 4.458512 4.437060 2.456233 4.856490 5.852519 20 C 4.765291 4.831672 2.446978 4.707463 6.203912 21 C 4.949338 2.544969 3.689480 6.182537 5.467906 22 C 3.929463 4.620938 6.234406 4.775914 2.449411 23 C 5.087049 5.114686 2.798161 5.193617 6.552623 24 C 4.967054 5.623856 7.116959 5.367629 3.598340 25 C 5.702036 3.500056 4.351295 6.657068 6.180435 26 C 6.192366 6.768085 8.409941 6.632056 4.741989 27 C 5.266618 5.880779 7.155260 5.442335 4.149081 28 C 7.391195 7.902243 9.526994 7.717550 5.993987 29 C 6.631930 7.154483 8.435338 6.718060 5.535582 30 C 7.587219 8.077954 9.545290 7.761489 6.333037 31 C 8.962990 9.401426 10.850208 9.070338 7.743388 32 H 1.090927 2.835647 2.646590 2.146178 2.103747 33 H 2.795530 1.090198 3.483732 4.162546 2.581733 34 H 2.792527 1.087501 2.839911 4.268667 3.158124 35 H 2.179585 4.223107 3.568563 1.089295 2.777835 36 H 2.179474 4.271864 2.727976 1.091283 3.454697 37 H 2.165747 4.720715 4.034448 1.091888 2.716616 38 H 3.239324 2.425991 2.778425 3.813750 3.772730 39 H 3.788333 3.896396 2.135954 3.682345 4.993472 40 H 5.165632 5.120004 3.429862 5.627128 6.486950 41 H 5.645216 5.734618 3.429004 5.411257 7.059275 42 H 5.138187 2.883391 3.970787 6.452599 5.657376 43 H 4.960112 5.495684 7.230709 5.812147 3.506709 44 H 6.552994 4.482871 5.161754 7.381875 7.015586 45 H 6.369175 6.941332 8.663953 6.922970 4.866432 46 H 4.632000 5.284349 6.324631 4.707787 3.755908 47 H 8.322736 8.802119 10.503695 8.681655 6.884210 48 H 7.098702 7.582676 8.692059 7.056906 6.166278 16 17 18 19 20 16 C 0.000000 17 C 2.368495 0.000000 18 C 6.689101 6.887673 0.000000 19 C 1.385066 2.784568 8.046265 0.000000 20 C 2.755682 1.392849 8.218598 2.425430 0.000000 21 C 3.855996 4.368476 6.862023 4.634329 5.074764 22 C 6.691721 7.346817 1.372679 8.039358 8.607614 23 C 2.362245 2.383307 8.698327 1.384663 1.383906 24 C 7.976830 7.888359 1.473946 9.327990 9.254010 25 C 5.035057 4.480768 7.278990 5.739599 5.244687 26 C 9.184528 9.245900 2.512652 10.547913 10.606674 27 C 8.201568 7.698202 2.493733 9.507809 9.069895 28 C 10.391816 10.258013 3.784944 11.749790 11.633230 29 C 9.530870 8.881843 3.773493 10.822116 10.244996 30 C 10.554680 10.101914 4.283815 11.881896 11.476208 31 C 11.904997 11.328795 5.711565 13.219650 12.695313 32 H 2.760681 3.867830 4.310707 3.988183 4.836422 33 H 4.158606 4.517322 3.663210 5.494192 5.776825 34 H 2.915139 4.133974 4.831805 4.191379 5.132389 35 H 4.574006 3.869285 4.150878 5.588244 5.011619 36 H 3.373594 3.042844 5.374173 4.153494 3.877148 37 H 4.552433 4.660211 4.296590 5.512278 5.601763 38 H 4.069250 2.952732 4.986454 5.132664 4.277102 39 H 3.350869 1.081149 6.701319 3.865682 2.140625 40 H 2.152701 3.866275 8.687191 1.081771 3.410295 41 H 3.837938 2.163691 8.988330 3.400547 1.082307 42 H 3.762749 4.828781 7.141870 4.463717 5.409176 43 H 7.603490 8.381626 2.217196 8.939046 9.628108 44 H 5.932474 5.056811 7.977420 6.542190 5.736786 45 H 9.293878 9.621195 2.742417 10.656798 10.954201 46 H 7.456803 6.752409 2.689707 8.720208 8.113938 47 H 11.314041 11.281409 4.655348 12.679398 12.654361 48 H 9.878652 8.975501 4.638994 11.119043 10.308878 21 22 23 24 25 21 C 0.000000 22 C 6.908912 0.000000 23 C 5.165984 8.880620 0.000000 24 C 7.858610 2.539324 9.870973 0.000000 25 C 2.101646 7.687343 5.804019 7.972159 0.000000 26 C 8.918553 3.024016 11.167483 1.405732 9.106166 27 C 8.014341 3.782782 9.862257 1.404913 7.771194 28 C 9.958514 4.407707 12.288979 2.429827 9.932818 29 C 9.154935 4.962997 11.111049 2.430231 8.720131 30 C 10.071956 5.221296 12.270590 2.809955 9.762693 31 C 11.298346 6.624615 13.550771 4.237715 10.839276 32 H 5.003859 4.211042 4.853644 5.696983 6.109230 33 H 3.200966 3.856157 6.154039 4.700154 3.872145 34 H 2.651759 4.648748 5.123791 6.100276 4.152597 35 H 6.462555 4.914517 5.739301 4.964072 6.605346 36 H 6.224520 5.794452 4.336328 6.437239 6.698581 37 H 7.056956 4.628136 5.949784 5.362726 7.665019 38 H 3.703222 5.715044 5.178499 5.690432 3.183475 39 H 4.734436 7.350380 3.363659 7.535974 4.398873 40 H 5.149283 8.529678 2.161166 10.031271 6.486064 41 H 5.851407 9.480287 2.144934 9.929994 5.709442 42 H 1.078826 6.984820 5.225156 8.253364 3.158216 43 H 7.639287 1.078202 9.844663 2.945829 8.484417 44 H 3.144516 8.499087 6.425387 8.528501 1.079248 45 H 9.079313 2.725497 11.392874 2.165001 9.493824 46 H 7.404017 4.058171 8.975253 2.150154 7.050863 47 H 10.815143 5.061557 13.269902 3.409696 10.851003 48 H 9.470997 5.903157 11.278774 3.410372 8.808924 26 27 28 29 30 26 C 0.000000 27 C 2.415237 0.000000 28 C 1.385596 2.790334 0.000000 29 C 2.790367 1.387074 2.427974 0.000000 30 C 2.414908 2.414804 1.404609 1.402983 0.000000 31 C 3.720081 3.720764 2.454298 2.453650 1.427761 32 H 6.809086 6.171544 8.083510 7.552701 8.415934 33 H 5.794611 5.006464 6.901401 6.252428 7.105411 34 H 7.134739 6.561496 8.357287 7.872600 8.690490 35 H 6.291866 4.782875 7.243594 5.973249 7.112972 36 H 7.716795 6.443185 8.789965 7.690815 8.785337 37 H 6.503905 5.590594 7.611449 6.844006 7.766369 38 H 7.026640 5.350854 7.892315 6.438627 7.641987 39 H 8.925940 7.166545 9.832303 8.260252 9.541915 40 H 11.190111 10.320021 12.439628 11.660340 12.662392 41 H 11.309299 9.617330 12.265737 10.718194 12.002886 42 H 9.244441 8.569499 10.363467 9.764715 10.606988 43 H 2.914130 4.321544 4.247705 5.318957 5.294813 44 H 9.660786 8.177643 10.375805 9.005002 10.080078 45 H 1.082457 3.403555 2.127597 3.872688 3.388000 46 H 3.394534 1.081400 3.871723 2.141485 3.395237 47 H 2.144354 3.873027 1.082698 3.409634 2.159980 48 H 3.873214 2.146231 3.409756 1.082849 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.817331 0.000000 33 H 8.423865 3.252540 0.000000 34 H 10.051744 2.641217 1.771784 0.000000 35 H 8.357194 3.059564 4.292840 4.785404 0.000000 36 H 10.070095 2.489578 4.735482 4.559807 1.773198 37 H 9.078174 2.465802 4.855167 4.904464 1.770934 38 H 8.813257 4.055311 2.614975 3.475502 3.519717 39 H 10.701134 4.331378 4.564510 4.596262 3.578044 40 H 14.026072 4.512652 6.168115 4.672268 6.454428 41 H 13.161815 5.811536 6.628356 6.128270 5.567373 42 H 11.878768 4.965398 3.588387 2.553958 6.889809 43 H 6.626923 5.139769 4.695650 5.425965 5.968411 44 H 11.059989 7.043898 4.765570 5.203616 7.210441 45 H 4.579909 6.830004 5.988560 7.147361 6.743208 46 H 4.592433 5.626092 4.523774 6.066013 3.945584 47 H 2.678639 8.951240 7.784909 9.190419 8.254829 48 H 2.677585 8.087761 6.741738 8.396391 6.195364 36 37 38 39 40 36 H 0.000000 37 H 1.767936 0.000000 38 H 4.036048 4.841641 0.000000 39 H 3.208032 4.741184 2.466861 0.000000 40 H 4.949661 6.152544 6.108391 4.947390 0.000000 41 H 4.544735 6.306280 4.819353 2.485478 4.298738 42 H 6.473570 7.228209 4.528057 5.375427 4.765239 43 H 6.823714 5.584745 6.708835 8.408215 9.360155 44 H 7.399553 8.420300 3.713845 4.812365 7.323500 45 H 8.007945 6.700842 7.542652 9.413136 11.209632 46 H 5.639591 5.005934 4.444312 6.160881 9.586872 47 H 9.763562 8.513180 8.919633 10.884025 13.329789 48 H 7.951096 7.267913 6.527255 8.247589 12.015701 41 42 43 44 45 41 H 0.000000 42 H 6.275517 0.000000 43 H 10.520648 7.644059 0.000000 44 H 6.022651 4.172045 9.296445 0.000000 45 H 11.727389 9.283755 2.253680 10.130526 0.000000 46 H 8.612765 8.024486 4.802129 7.431854 4.298991 47 H 13.309484 11.172324 4.690913 11.301196 2.447000 48 H 10.680282 10.169483 6.338570 8.975896 4.955516 46 47 48 46 H 0.000000 47 H 4.954417 0.000000 48 H 2.469328 4.305492 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): 0.2702056 0.0616613 0.0586225 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 3072.9231880062 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.99D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-97453.chk" B after Tr= 0.000210 0.000819 0.000835 Rot= 1.000000 -0.000050 -0.000070 0.000004 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= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1459 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2923 1263. Error on total polarization charges = 0.02223 SCF Done: E(RB3LYP) = -1795.82537480 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 -0.000112678 0.000033151 -0.000187786 2 9 0.000086938 -0.000096591 -0.000099504 3 9 -0.000140405 -0.000023005 -0.000002885 4 8 0.000090537 -0.000319753 -0.000020492 5 7 -0.000204630 -0.000240016 0.000098411 6 7 0.000133240 -0.000040887 0.000089760 7 7 -0.000236343 0.000250887 0.000191085 8 7 0.000236273 -0.000091258 -0.000221760 9 7 -0.000203126 -0.000061536 0.000082802 10 6 0.000007874 -0.000040202 0.000150620 11 6 -0.000071909 0.000143490 -0.000263296 12 6 0.000119500 0.000055949 0.000023243 13 6 0.000072713 0.000157561 -0.000281546 14 6 -0.000006258 0.000018283 0.000034340 15 6 0.000091612 -0.000117456 0.000215051 16 6 0.000081734 -0.000045771 0.000215413 17 6 0.000174850 -0.000065387 0.000139038 18 6 -0.000096569 0.000122178 -0.000122250 19 6 -0.000124246 -0.000002486 -0.000071762 20 6 -0.000207038 -0.000070164 0.000022264 21 6 0.000288403 -0.000003272 0.000053579 22 6 0.000050097 -0.000068686 0.000085843 23 6 0.000274800 0.000058242 -0.000015249 24 6 0.000045866 0.000004407 -0.000081279 25 6 -0.000205074 0.000287444 -0.000134006 26 6 -0.000039784 0.000066741 -0.000137816 27 6 -0.000087230 -0.000076050 0.000139411 28 6 -0.000155829 0.000007264 -0.000111972 29 6 0.000097905 -0.000046507 0.000194335 30 6 -0.000003199 0.000000269 -0.000011970 31 6 0.000338418 0.000105723 -0.000132535 32 1 -0.000124625 -0.000128446 0.000126309 33 1 -0.000028770 0.000031944 -0.000015241 34 1 -0.000006925 -0.000021285 -0.000012096 35 1 -0.000030228 0.000034742 0.000083787 36 1 -0.000080747 0.000022675 -0.000018706 37 1 0.000005346 -0.000032350 -0.000008771 38 1 -0.000047807 0.000172051 -0.000041807 39 1 0.000080004 0.000036299 0.000007827 40 1 0.000010221 0.000006550 -0.000017362 41 1 0.000010051 0.000005202 0.000037093 42 1 -0.000056836 -0.000050318 0.000022516 43 1 0.000010869 -0.000004724 -0.000025386 44 1 -0.000013180 0.000046341 -0.000012406 45 1 -0.000019672 -0.000026434 0.000054420 46 1 -0.000069459 -0.000017807 0.000015493 47 1 0.000036680 0.000017929 -0.000036391 48 1 0.000028640 0.000005067 0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338418 RMS 0.000116421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439332 RMS 0.000092435 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= -8.62D-06 DEPred=-2.50D-05 R= 3.45D-01 Trust test= 3.45D-01 RLast= 5.36D-02 DXMaxT set to 3.75D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00278 0.00613 0.00702 0.00829 Eigenvalues --- 0.00907 0.01100 0.01178 0.01453 0.01578 Eigenvalues --- 0.01596 0.01669 0.01696 0.01702 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02130 0.02141 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02238 0.02267 Eigenvalues --- 0.02279 0.02284 0.02289 0.02346 0.02442 Eigenvalues --- 0.02483 0.02528 0.02910 0.03632 0.04743 Eigenvalues --- 0.04827 0.04994 0.05432 0.05464 0.05620 Eigenvalues --- 0.05848 0.06604 0.07124 0.09371 0.12875 Eigenvalues --- 0.14276 0.15799 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16026 0.16057 0.16872 Eigenvalues --- 0.17214 0.18366 0.19259 0.21781 0.22022 Eigenvalues --- 0.22132 0.22549 0.22796 0.23354 0.23648 Eigenvalues --- 0.23956 0.24061 0.24423 0.24734 0.24910 Eigenvalues --- 0.24988 0.25000 0.25000 0.25000 0.25016 Eigenvalues --- 0.25413 0.26743 0.27219 0.28039 0.28592 Eigenvalues --- 0.28805 0.30942 0.31804 0.32622 0.34463 Eigenvalues --- 0.34572 0.34676 0.34782 0.35027 0.35171 Eigenvalues --- 0.35228 0.35575 0.35616 0.35636 0.35707 Eigenvalues --- 0.35746 0.35791 0.35804 0.36077 0.36176 Eigenvalues --- 0.36237 0.38041 0.40510 0.41378 0.41692 Eigenvalues --- 0.42180 0.42704 0.43213 0.44525 0.45064 Eigenvalues --- 0.45956 0.46400 0.46693 0.47020 0.47234 Eigenvalues --- 0.47532 0.47882 0.48196 0.48474 0.50322 Eigenvalues --- 0.51142 0.52361 0.52961 0.53827 0.58163 Eigenvalues --- 0.61016 0.65216 1.29949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.88340094D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56660 0.44300 -0.02254 -0.00755 0.02049 Iteration 1 RMS(Cart)= 0.00766491 RMS(Int)= 0.00001422 Iteration 2 RMS(Cart)= 0.00002711 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33137 -0.00017 0.00021 -0.00104 -0.00083 3.33054 R2 3.25288 0.00008 0.00003 0.00020 0.00023 3.25311 R3 2.57933 -0.00005 0.00007 -0.00024 -0.00017 2.57916 R4 2.56401 0.00014 -0.00019 0.00066 0.00046 2.56448 R5 2.68147 0.00002 -0.00011 0.00015 0.00004 2.68151 R6 1.84145 0.00018 0.00003 0.00012 0.00015 1.84160 R7 2.57222 0.00022 -0.00001 0.00009 0.00008 2.57230 R8 2.75827 0.00027 -0.00001 0.00045 0.00043 2.75870 R9 2.54242 -0.00015 0.00013 -0.00040 -0.00027 2.54216 R10 2.45203 -0.00003 -0.00006 0.00003 -0.00003 2.45199 R11 2.61431 -0.00017 0.00006 -0.00065 -0.00059 2.61371 R12 2.50155 0.00007 0.00000 0.00018 0.00018 2.50173 R13 2.50636 0.00015 -0.00009 0.00012 0.00003 2.50640 R14 2.56690 -0.00024 0.00001 -0.00047 -0.00046 2.56644 R15 2.18671 -0.00023 0.00001 -0.00021 -0.00020 2.18650 R16 2.97209 -0.00008 0.00024 -0.00142 -0.00118 2.97091 R17 2.93652 0.00015 0.00014 -0.00035 -0.00021 2.93631 R18 2.91819 -0.00029 0.00026 -0.00164 -0.00137 2.91682 R19 2.90881 -0.00011 0.00008 -0.00057 -0.00049 2.90832 R20 2.85787 0.00005 -0.00002 0.00001 -0.00001 2.85786 R21 2.06155 0.00021 -0.00005 0.00069 0.00064 2.06220 R22 2.06017 -0.00002 0.00000 0.00001 0.00001 2.06018 R23 2.05508 -0.00000 -0.00008 0.00037 0.00029 2.05537 R24 2.63729 -0.00001 0.00004 -0.00021 -0.00016 2.63713 R25 2.64462 -0.00021 0.00009 -0.00070 -0.00061 2.64401 R26 2.05847 -0.00007 0.00001 -0.00015 -0.00014 2.05833 R27 2.06223 0.00008 -0.00004 0.00030 0.00025 2.06248 R28 2.06337 0.00003 -0.00002 0.00014 0.00013 2.06350 R29 2.61740 0.00006 -0.00004 0.00024 0.00021 2.61761 R30 2.63210 0.00012 -0.00007 0.00043 0.00036 2.63247 R31 2.04308 0.00006 -0.00002 0.00019 0.00017 2.04325 R32 2.59399 0.00006 -0.00005 0.00032 0.00027 2.59426 R33 2.78535 -0.00003 0.00004 -0.00025 -0.00021 2.78514 R34 2.61663 -0.00004 0.00004 -0.00021 -0.00017 2.61646 R35 2.04425 -0.00002 0.00001 -0.00011 -0.00010 2.04415 R36 2.61520 -0.00008 0.00004 -0.00026 -0.00022 2.61498 R37 2.04526 -0.00004 0.00003 -0.00019 -0.00016 2.04510 R38 2.03869 0.00006 -0.00001 0.00016 0.00014 2.03883 R39 2.03751 -0.00001 0.00001 -0.00010 -0.00009 2.03742 R40 2.65645 -0.00010 0.00001 -0.00027 -0.00026 2.65619 R41 2.65490 -0.00020 0.00010 -0.00087 -0.00077 2.65413 R42 2.03948 0.00004 -0.00002 0.00009 0.00007 2.03955 R43 2.61840 0.00002 -0.00002 0.00018 0.00016 2.61855 R44 2.04555 0.00006 -0.00001 0.00018 0.00017 2.04572 R45 2.62119 0.00011 -0.00005 0.00042 0.00037 2.62156 R46 2.04355 0.00005 -0.00003 0.00028 0.00025 2.04380 R47 2.65433 -0.00011 0.00004 -0.00045 -0.00040 2.65392 R48 2.04600 0.00001 0.00001 0.00000 0.00001 2.04601 R49 2.65125 -0.00010 0.00003 -0.00032 -0.00029 2.65096 R50 2.04629 -0.00000 0.00001 -0.00007 -0.00005 2.04624 R51 2.69808 0.00015 -0.00004 0.00055 0.00050 2.69858 A1 1.55907 0.00000 -0.00003 -0.00002 -0.00005 1.55901 A2 1.88993 0.00003 0.00032 -0.00103 -0.00071 1.88922 A3 2.10421 0.00044 0.00009 0.00077 0.00086 2.10507 A4 1.90613 -0.00027 -0.00002 -0.00058 -0.00060 1.90553 A5 2.27284 -0.00017 -0.00007 -0.00019 -0.00026 2.27258 A6 1.96509 0.00006 0.00004 -0.00004 0.00000 1.96509 A7 1.79758 0.00028 -0.00003 0.00037 0.00034 1.79792 A8 1.79831 0.00020 -0.00002 -0.00013 -0.00016 1.79815 A9 1.87128 0.00002 -0.00020 0.00035 0.00014 1.87142 A10 1.90266 -0.00002 0.00006 0.00040 0.00047 1.90313 A11 1.92507 0.00002 0.00014 -0.00035 -0.00021 1.92486 A12 1.92062 0.00019 -0.00017 0.00139 0.00122 1.92184 A13 1.90961 -0.00027 0.00007 -0.00159 -0.00152 1.90809 A14 1.93360 0.00006 0.00009 -0.00016 -0.00007 1.93352 A15 1.95031 -0.00016 0.00011 -0.00107 -0.00096 1.94935 A16 1.98239 0.00013 0.00002 0.00019 0.00021 1.98260 A17 1.85304 0.00002 -0.00008 0.00043 0.00035 1.85340 A18 1.92222 0.00005 -0.00011 0.00050 0.00038 1.92261 A19 1.88770 0.00000 0.00010 -0.00030 -0.00020 1.88750 A20 1.86237 -0.00004 -0.00003 0.00028 0.00025 1.86262 A21 1.96093 0.00030 0.00014 0.00031 0.00045 1.96139 A22 1.88546 -0.00002 0.00027 0.00006 0.00034 1.88579 A23 1.87258 -0.00018 -0.00037 0.00004 -0.00033 1.87224 A24 1.89736 -0.00008 0.00007 -0.00024 -0.00016 1.89719 A25 1.94520 -0.00008 -0.00010 -0.00031 -0.00041 1.94479 A26 1.90065 0.00005 -0.00001 0.00015 0.00014 1.90078 A27 2.15241 -0.00016 0.00032 -0.00153 -0.00121 2.15120 A28 2.10867 0.00003 -0.00019 0.00074 0.00055 2.10922 A29 2.02208 0.00013 -0.00013 0.00077 0.00064 2.02272 A30 1.93504 -0.00010 0.00001 -0.00081 -0.00079 1.93425 A31 1.93281 -0.00004 0.00007 -0.00035 -0.00029 1.93253 A32 1.91328 0.00005 -0.00005 0.00060 0.00055 1.91383 A33 1.89918 0.00005 0.00002 0.00002 0.00004 1.89923 A34 1.89485 0.00003 -0.00001 0.00018 0.00017 1.89502 A35 1.88763 0.00001 -0.00004 0.00039 0.00035 1.88798 A36 1.97696 0.00002 -0.00004 0.00030 0.00026 1.97722 A37 2.10048 0.00002 0.00003 0.00001 0.00003 2.10051 A38 2.20501 -0.00004 -0.00001 -0.00019 -0.00020 2.20481 A39 2.08534 -0.00006 0.00013 -0.00064 -0.00052 2.08482 A40 2.03202 0.00014 -0.00018 0.00104 0.00086 2.03288 A41 2.16582 -0.00008 0.00006 -0.00040 -0.00034 2.16548 A42 2.13635 -0.00006 0.00007 -0.00046 -0.00039 2.13596 A43 2.06482 -0.00004 -0.00009 -0.00001 -0.00010 2.06473 A44 2.08197 0.00010 0.00002 0.00046 0.00048 2.08246 A45 1.99657 -0.00001 -0.00001 -0.00002 -0.00003 1.99654 A46 2.08354 -0.00012 0.00009 -0.00101 -0.00093 2.08261 A47 2.20307 0.00013 -0.00008 0.00104 0.00096 2.20403 A48 2.04295 -0.00003 0.00006 -0.00022 -0.00016 2.04279 A49 2.11266 0.00002 0.00000 0.00007 0.00007 2.11274 A50 2.12757 0.00001 -0.00006 0.00015 0.00009 2.12766 A51 2.06391 -0.00002 0.00005 -0.00011 -0.00007 2.06385 A52 2.11856 0.00001 0.00004 -0.00006 -0.00003 2.11853 A53 2.10071 0.00001 -0.00008 0.00018 0.00010 2.10080 A54 1.92581 0.00006 0.00002 0.00052 0.00054 1.92636 A55 2.14696 -0.00003 -0.00003 -0.00006 -0.00009 2.14687 A56 2.21039 -0.00003 0.00000 -0.00043 -0.00043 2.20995 A57 1.92704 -0.00006 0.00003 -0.00021 -0.00017 1.92687 A58 2.10189 0.00005 0.00000 0.00012 0.00012 2.10201 A59 2.25425 0.00001 -0.00004 0.00008 0.00004 2.25429 A60 2.06590 -0.00006 0.00007 -0.00039 -0.00032 2.06558 A61 2.08203 0.00001 0.00003 -0.00002 0.00001 2.08204 A62 2.13526 0.00005 -0.00010 0.00041 0.00031 2.13556 A63 2.12047 0.00013 -0.00011 0.00111 0.00100 2.12147 A64 2.09485 -0.00010 0.00006 -0.00082 -0.00075 2.09410 A65 2.06787 -0.00003 0.00005 -0.00029 -0.00025 2.06762 A66 1.99692 -0.00028 0.00006 -0.00018 -0.00012 1.99679 A67 2.12669 0.00016 -0.00006 0.00035 0.00029 2.12698 A68 2.15958 0.00012 0.00000 -0.00017 -0.00017 2.15941 A69 2.11237 0.00002 -0.00002 0.00015 0.00012 2.11249 A70 2.10116 -0.00003 0.00001 -0.00020 -0.00019 2.10097 A71 2.06964 0.00001 0.00001 0.00006 0.00006 2.06970 A72 2.11213 -0.00002 -0.00002 -0.00006 -0.00008 2.11205 A73 2.07952 -0.00005 0.00001 -0.00044 -0.00043 2.07908 A74 2.09154 0.00007 0.00001 0.00050 0.00051 2.09205 A75 2.09225 0.00008 -0.00004 0.00048 0.00044 2.09268 A76 2.09669 0.00002 -0.00001 0.00027 0.00026 2.09696 A77 2.09424 -0.00009 0.00005 -0.00075 -0.00070 2.09354 A78 2.09229 0.00010 -0.00005 0.00069 0.00064 2.09293 A79 2.09739 -0.00002 0.00002 -0.00006 -0.00005 2.09734 A80 2.09351 -0.00008 0.00003 -0.00062 -0.00059 2.09292 A81 2.08946 -0.00014 0.00009 -0.00095 -0.00087 2.08859 A82 2.09633 0.00006 -0.00005 0.00044 0.00039 2.09671 A83 2.09740 0.00009 -0.00003 0.00051 0.00048 2.09788 A84 3.14121 0.00001 0.00013 -0.00022 -0.00008 3.14113 A85 3.14102 0.00000 0.00019 -0.00055 -0.00037 3.14066 D1 0.00897 0.00000 0.00037 -0.00129 -0.00093 0.00805 D2 3.11177 0.00001 -0.00025 0.00191 0.00166 3.11343 D3 -0.00623 0.00001 -0.00041 0.00167 0.00126 -0.00498 D4 3.13135 0.00000 -0.00011 0.00042 0.00031 3.13166 D5 -2.76309 -0.00019 0.00200 -0.00728 -0.00528 -2.76837 D6 -0.68444 0.00003 0.00172 -0.00522 -0.00350 -0.68794 D7 1.44224 0.00010 0.00196 -0.00538 -0.00342 1.43882 D8 3.13817 -0.00001 0.00034 -0.00129 -0.00095 3.13722 D9 -0.00225 -0.00004 0.00090 -0.00403 -0.00314 -0.00539 D10 -1.01435 -0.00003 -0.00033 0.00236 0.00203 -1.01232 D11 1.07843 0.00005 0.00003 0.00230 0.00233 1.08075 D12 3.12504 0.00001 -0.00003 0.00252 0.00249 3.12753 D13 2.12580 0.00001 -0.00102 0.00575 0.00473 2.13053 D14 -2.06461 0.00009 -0.00066 0.00569 0.00503 -2.05958 D15 -0.01800 0.00005 -0.00072 0.00591 0.00519 -0.01281 D16 -0.00152 0.00004 -0.00097 0.00417 0.00320 0.00168 D17 -3.13570 -0.00001 -0.00014 -0.00003 -0.00017 -3.13587 D18 3.14139 0.00000 -0.00035 0.00108 0.00074 -3.14106 D19 0.00721 -0.00005 0.00049 -0.00312 -0.00263 0.00458 D20 -0.00907 -0.00002 -0.00021 0.00053 0.00032 -0.00875 D21 -3.10910 -0.00003 0.00045 -0.00290 -0.00246 -3.11156 D22 0.00420 0.00003 -0.00012 0.00081 0.00069 0.00489 D23 -3.13388 0.00001 0.00002 0.00006 0.00008 -3.13381 D24 0.00538 0.00004 -0.00055 0.00270 0.00215 0.00753 D25 -3.13907 0.00001 -0.00018 0.00061 0.00043 -3.13864 D26 0.00448 -0.00002 0.00059 -0.00234 -0.00175 0.00273 D27 3.13833 0.00004 -0.00028 0.00205 0.00177 3.14010 D28 -0.00630 -0.00001 -0.00000 -0.00031 -0.00031 -0.00661 D29 3.13822 0.00002 -0.00039 0.00183 0.00144 3.13966 D30 -0.92126 0.00002 0.00075 -0.00091 -0.00015 -0.92141 D31 1.26641 0.00006 0.00071 -0.00096 -0.00025 1.26616 D32 -2.97567 0.00009 0.00063 -0.00024 0.00039 -2.97528 D33 -2.98830 -0.00007 0.00089 -0.00235 -0.00146 -2.98976 D34 -0.80063 -0.00003 0.00084 -0.00241 -0.00156 -0.80219 D35 1.24048 0.00000 0.00076 -0.00169 -0.00092 1.23956 D36 1.16654 -0.00009 0.00084 -0.00201 -0.00117 1.16537 D37 -2.92898 -0.00005 0.00079 -0.00206 -0.00127 -2.93024 D38 -0.88787 -0.00002 0.00071 -0.00134 -0.00063 -0.88850 D39 1.13196 0.00012 0.00732 0.00067 0.00800 1.13996 D40 -0.95389 0.00001 0.00684 0.00056 0.00740 -0.94649 D41 -3.04888 0.00004 0.00687 0.00072 0.00759 -3.04128 D42 -3.10359 0.00025 0.00701 0.00213 0.00914 -3.09445 D43 1.09374 0.00013 0.00653 0.00202 0.00855 1.10229 D44 -1.00125 0.00017 0.00656 0.00218 0.00874 -0.99251 D45 -0.98955 0.00007 0.00705 0.00095 0.00799 -0.98155 D46 -3.07540 -0.00004 0.00657 0.00083 0.00740 -3.06800 D47 1.11280 -0.00001 0.00659 0.00100 0.00759 1.12039 D48 -3.10016 -0.00016 -0.00494 -0.00136 -0.00630 -3.10647 D49 0.04987 -0.00010 -0.00490 0.00110 -0.00380 0.04607 D50 1.12865 -0.00004 -0.00482 -0.00062 -0.00544 1.12321 D51 -2.00450 0.00002 -0.00478 0.00185 -0.00293 -2.00743 D52 -0.99189 -0.00013 -0.00471 -0.00119 -0.00590 -0.99779 D53 2.15815 -0.00008 -0.00467 0.00127 -0.00340 2.15475 D54 1.12716 0.00004 -0.00001 0.00052 0.00051 1.12767 D55 -0.98286 0.00007 -0.00009 0.00127 0.00118 -0.98168 D56 -3.06427 0.00005 -0.00005 0.00062 0.00057 -3.06370 D57 -1.09339 -0.00005 -0.00003 0.00070 0.00067 -1.09272 D58 3.07977 -0.00002 -0.00011 0.00145 0.00134 3.08111 D59 0.99836 -0.00004 -0.00007 0.00081 0.00074 0.99910 D60 -3.12253 -0.00002 0.00001 0.00026 0.00027 -3.12225 D61 1.05064 0.00001 -0.00007 0.00101 0.00094 1.05158 D62 -1.03077 -0.00001 -0.00003 0.00037 0.00034 -1.03043 D63 1.92426 0.00004 0.00055 -0.00239 -0.00183 1.92243 D64 -1.26158 0.00005 -0.00015 0.00127 0.00112 -1.26045 D65 -2.15633 -0.00003 0.00062 -0.00327 -0.00265 -2.15898 D66 0.94101 -0.00002 -0.00008 0.00039 0.00031 0.94132 D67 -0.11140 -0.00003 0.00066 -0.00320 -0.00254 -0.11394 D68 2.98595 -0.00002 -0.00004 0.00046 0.00042 2.98637 D69 0.00726 -0.00005 -0.00025 0.00030 0.00005 0.00731 D70 -3.13564 0.00001 0.00006 0.00079 0.00085 -3.13478 D71 3.14079 -0.00011 -0.00030 -0.00205 -0.00234 3.13845 D72 -0.00210 -0.00004 0.00002 -0.00156 -0.00154 -0.00364 D73 3.13577 -0.00001 -0.00003 -0.00074 -0.00077 3.13499 D74 0.00352 -0.00004 -0.00015 -0.00085 -0.00100 0.00252 D75 0.00201 0.00004 0.00001 0.00156 0.00157 0.00358 D76 -3.13023 0.00002 -0.00011 0.00145 0.00134 -3.12889 D77 3.14135 0.00008 0.00028 0.00106 0.00133 -3.14050 D78 0.00061 0.00006 0.00024 0.00069 0.00093 0.00154 D79 0.00103 0.00001 -0.00003 0.00058 0.00055 0.00158 D80 -3.13971 -0.00001 -0.00006 0.00021 0.00015 -3.13957 D81 -0.00091 -0.00002 -0.00002 -0.00062 -0.00064 -0.00154 D82 -3.13976 -0.00002 -0.00002 -0.00065 -0.00067 -3.14043 D83 3.13125 0.00001 0.00010 -0.00051 -0.00041 3.13084 D84 -0.00761 0.00000 0.00010 -0.00054 -0.00044 -0.00805 D85 0.00270 -0.00003 0.00039 -0.00177 -0.00138 0.00132 D86 -3.13443 -0.00001 0.00006 -0.00038 -0.00033 -3.13476 D87 3.14049 -0.00001 0.00025 -0.00097 -0.00072 3.13978 D88 0.00337 0.00000 -0.00009 0.00042 0.00033 0.00370 D89 -3.02663 -0.00001 0.00031 -0.00217 -0.00187 -3.02850 D90 0.11595 -0.00001 0.00032 -0.00223 -0.00190 0.11404 D91 0.11893 -0.00003 0.00046 -0.00302 -0.00256 0.11637 D92 -3.02168 -0.00003 0.00047 -0.00307 -0.00260 -3.02427 D93 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 D94 0.00024 0.00002 0.00002 0.00048 0.00050 0.00074 D95 -0.00090 0.00002 0.00003 0.00038 0.00041 -0.00049 D96 3.14097 0.00003 0.00005 0.00086 0.00091 -3.14131 D97 3.14159 0.00000 0.00003 0.00003 0.00005 -3.14155 D98 -0.00029 -0.00001 0.00001 -0.00046 -0.00045 -0.00074 D99 -0.00271 0.00000 0.00003 0.00006 0.00008 -0.00263 D100 3.13860 -0.00001 0.00001 -0.00043 -0.00042 3.13818 D101 -3.13589 0.00000 0.00001 -0.00004 -0.00003 -3.13592 D102 0.01277 0.00000 0.00003 0.00003 0.00006 0.01283 D103 0.00473 -0.00000 0.00000 0.00001 0.00001 0.00474 D104 -3.12979 -0.00000 0.00002 0.00008 0.00010 -3.12969 D105 3.13699 -0.00000 -0.00002 0.00001 -0.00001 3.13698 D106 -0.00304 -0.00000 -0.00003 -0.00001 -0.00003 -0.00308 D107 -0.00364 0.00000 -0.00000 -0.00005 -0.00005 -0.00369 D108 3.13950 -0.00000 -0.00001 -0.00006 -0.00007 3.13943 D109 -0.00269 0.00000 0.00001 0.00001 0.00001 -0.00268 D110 -3.14037 -0.00000 0.00001 0.00002 0.00003 -3.14035 D111 3.13195 0.00000 -0.00001 -0.00007 -0.00007 3.13188 D112 -0.00573 -0.00000 -0.00001 -0.00005 -0.00006 -0.00579 D113 0.00054 0.00000 -0.00000 0.00007 0.00006 0.00060 D114 -3.13981 -0.00000 0.00001 -0.00008 -0.00007 -3.13988 D115 3.14057 0.00000 0.00001 0.00008 0.00009 3.14065 D116 0.00022 0.00000 0.00002 -0.00007 -0.00004 0.00017 D117 -0.00051 -0.00000 -0.00001 0.00001 0.00000 -0.00051 D118 -3.14147 -0.00000 -0.00002 0.00007 0.00006 -3.14141 D119 3.13717 0.00000 -0.00001 0.00001 -0.00001 3.13716 D120 -0.00379 -0.00000 -0.00002 0.00007 0.00005 -0.00374 D121 0.00158 -0.00000 0.00001 -0.00005 -0.00004 0.00154 D122 -3.14065 0.00000 0.00001 -0.00011 -0.00010 -3.14074 D123 -3.14125 0.00000 -0.00000 0.00009 0.00009 -3.14116 D124 -0.00030 0.00000 -0.00000 0.00003 0.00003 -0.00026 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.058985 0.001800 NO RMS Displacement 0.007662 0.001200 NO Predicted change in Energy=-9.399753D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750405 -1.698800 2.558924 2 9 0 -3.577160 -1.143949 1.753305 3 9 0 -7.060093 -1.208257 -1.390518 4 8 0 -0.920138 0.293240 -1.307832 5 7 0 -2.138703 2.084009 0.701011 6 7 0 1.561167 -1.012377 0.220247 7 7 0 -1.817775 2.808885 -0.405527 8 7 0 -3.455100 3.837696 0.753636 9 7 0 8.711603 0.922537 -1.615390 10 6 0 -1.588355 -0.203113 -0.158630 11 6 0 -0.888803 -1.553511 0.239705 12 6 0 -1.450672 0.830169 0.993652 13 6 0 -3.074231 -0.472417 -0.478129 14 6 0 -0.813917 -2.527661 -0.949408 15 6 0 0.483036 -1.367961 0.848580 16 6 0 -3.990752 -0.927322 0.470813 17 6 0 -3.576852 -0.279234 -1.769513 18 6 0 2.668064 -0.966412 1.048305 19 6 0 -5.325359 -1.181809 0.201042 20 6 0 -4.909825 -0.519678 -2.094986 21 6 0 -3.115059 2.716973 1.376130 22 6 0 2.414144 -1.307241 2.353681 23 6 0 -5.757302 -0.967233 -1.096813 24 6 0 3.972302 -0.569204 0.488505 25 6 0 -2.637652 3.845624 -0.330867 26 6 0 5.150965 -0.635076 1.251468 27 6 0 4.057192 -0.110739 -0.836350 28 6 0 6.370639 -0.252594 0.716483 29 6 0 5.272819 0.273725 -1.383119 30 6 0 6.440740 0.206401 -0.608936 31 6 0 7.695132 0.601617 -1.165324 32 1 0 -1.515772 -2.005296 1.010200 33 1 0 -0.393270 1.051382 1.140306 34 1 0 -1.862527 0.445282 1.923828 35 1 0 -0.180008 -2.126636 -1.739184 36 1 0 -1.808422 -2.715919 -1.357711 37 1 0 -0.395904 -3.480414 -0.617908 38 1 0 -1.089306 1.251009 -1.369246 39 1 0 -2.897252 0.061245 -2.538471 40 1 0 -5.994235 -1.532086 0.975656 41 1 0 -5.281215 -0.365786 -3.099770 42 1 0 -3.535499 2.337896 2.294586 43 1 0 3.091778 -1.346187 3.191365 44 1 0 -2.639389 4.625580 -1.076871 45 1 0 5.122903 -0.994178 2.272333 46 1 0 3.157133 -0.057680 -1.433666 47 1 0 7.269817 -0.310311 1.316808 48 1 0 5.322308 0.626627 -2.405622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436744 0.000000 3 F 8.765991 4.692396 0.000000 4 O 4.659478 4.300679 6.321422 0.000000 5 N 5.109640 3.687301 6.279616 2.954184 0.000000 6 N 2.568642 5.363765 8.772631 3.193202 4.848482 7 N 5.975177 4.835379 6.677539 2.819286 1.361201 8 N 7.183184 5.082423 6.561631 4.820669 2.193420 9 N 9.363599 12.908608 15.916571 9.657175 11.155441 10 C 3.884839 2.914793 5.698050 1.418994 2.504554 11 C 2.843745 3.112232 6.392311 2.409635 3.873835 12 C 3.700067 2.999361 6.426900 2.422104 1.459842 13 C 5.035429 2.383944 4.154637 2.432027 2.966630 14 C 3.929696 4.105463 6.399228 2.845564 5.074095 15 C 1.762446 4.165801 7.870061 3.062450 4.337210 16 C 5.237743 1.364834 3.600601 3.752602 3.542766 17 C 6.282968 3.627393 3.624870 2.756630 3.709000 18 C 2.548682 6.287397 10.032117 4.473622 5.703568 19 C 6.537721 2.338195 2.354371 4.884511 4.590240 20 C 7.422089 4.120079 2.365178 4.147054 4.719735 21 C 5.986641 3.906727 6.214906 4.230345 1.345251 22 C 1.721474 6.023524 10.187737 5.204388 5.912725 23 C 7.499990 3.592690 1.357063 5.003147 5.063250 24 C 3.992899 7.676224 11.209498 5.282670 6.665514 25 C 7.111291 5.488377 6.798717 4.064941 2.101669 26 C 4.712312 8.757337 12.506740 6.653576 7.799723 27 C 4.998466 8.127555 11.185064 5.015905 6.750520 28 C 6.088772 10.041326 13.628547 7.586252 8.824333 29 C 6.315282 9.495740 12.421635 6.193445 7.908943 30 C 6.785650 10.380845 13.597228 7.394492 8.879652 31 C 8.209213 11.774123 14.867515 8.621965 10.118548 32 H 2.761891 2.354451 6.094112 3.318331 4.148018 33 H 3.299086 3.915661 7.480479 2.616439 2.075051 34 H 3.439164 2.344077 6.382301 3.369695 2.063245 35 H 4.418420 4.970291 6.949860 2.567033 5.246005 36 H 4.787709 3.908701 5.463897 3.137925 5.233233 37 H 3.818433 4.604574 7.083151 3.871858 5.978268 38 H 5.245611 4.655702 6.457455 0.974531 2.465986 39 H 6.510498 4.509335 4.500963 2.340358 3.893740 40 H 6.929985 2.568587 2.615282 5.855988 5.293080 41 H 8.377242 5.202084 2.606858 4.760709 5.506615 42 H 5.893536 3.523913 6.211115 4.898791 2.134240 43 H 2.450784 6.825221 11.138812 6.247076 6.732461 44 H 8.044097 6.494365 7.326298 4.666726 3.141837 45 H 4.438171 8.716817 12.723509 7.140964 8.042090 46 H 4.942306 7.529107 10.281896 4.094278 6.098324 47 H 6.780375 10.887717 14.611031 8.621390 9.727910 48 H 7.138391 9.981590 12.558705 6.347001 8.212297 6 7 8 9 10 6 N 0.000000 7 N 5.139152 0.000000 8 N 6.997903 2.254539 0.000000 9 N 7.631657 10.765216 12.733385 0.000000 10 C 3.273827 3.030795 4.543688 10.463190 0.000000 11 C 2.509095 4.506640 5.992922 10.086624 1.572138 12 C 3.614458 2.451078 3.622231 10.492257 1.553828 13 C 4.718708 3.514384 4.498820 11.922463 1.543513 14 C 3.050444 5.457313 7.098872 10.152976 2.574609 15 C 1.297539 4.930777 6.528154 8.889704 2.581086 16 C 5.558221 4.410107 4.803364 13.004770 2.586927 17 C 5.558407 3.806743 4.830137 12.348041 2.560246 18 C 1.383117 6.040632 7.788416 6.869334 4.489590 19 C 6.888637 5.347589 5.385040 14.309577 3.879744 20 C 6.890341 4.847101 5.405329 13.705958 3.857701 21 C 6.091897 2.205832 1.326328 12.330415 3.634999 22 C 2.316474 6.516507 7.967343 7.770677 4.852917 23 C 7.436173 5.500620 5.640180 14.601005 4.340989 24 C 2.466158 6.762822 8.640449 5.395613 5.610143 25 C 6.444686 1.323858 1.358099 11.789827 4.186043 26 C 3.753987 7.947945 9.711740 4.829407 6.898797 27 C 2.856482 6.574576 8.634392 4.830953 5.686830 28 C 4.894338 8.813721 10.643167 3.506946 8.007113 29 C 4.242782 7.593368 9.666653 3.507156 6.985875 30 C 5.097372 8.661257 10.628761 2.585076 8.052132 31 C 6.492327 9.795137 11.767850 1.157049 9.372521 32 H 3.328283 5.027109 6.161767 10.957423 2.149255 33 H 2.987546 2.740006 4.157868 9.513631 2.165461 34 H 4.092510 3.318812 3.926081 11.160916 2.198231 35 H 2.848269 5.368453 7.246629 9.400719 2.860337 36 H 4.092205 5.606265 7.079492 11.134436 2.792923 37 H 3.259423 6.451519 8.049506 10.165020 3.517610 38 H 3.830720 1.971395 4.098117 9.809501 1.956811 39 H 5.351700 3.642011 5.040907 11.677303 2.728871 40 H 7.610837 6.180171 5.943993 15.132757 4.739679 41 H 7.632745 5.415986 5.987712 14.130184 4.723768 42 H 6.442299 3.234659 2.151835 12.933780 4.033159 43 H 3.358829 7.369257 8.699240 7.735272 5.867940 44 H 7.149388 2.103838 2.153347 11.951885 5.026342 45 H 4.110638 8.355072 9.961706 5.627340 7.181667 46 H 2.488771 5.833007 7.979967 5.643225 4.915945 47 H 5.855256 9.761155 11.512905 3.492341 8.980847 48 H 4.871109 7.729386 9.865839 3.492756 7.314007 11 12 13 14 15 11 C 0.000000 12 C 2.562433 0.000000 13 C 2.541682 2.549277 0.000000 14 C 1.539016 3.931408 3.091141 0.000000 15 C 1.512316 2.931220 3.900808 2.501950 0.000000 16 C 3.172950 3.132754 1.395507 3.830195 4.511281 17 C 3.589756 3.658757 1.399150 3.655380 4.952013 18 C 3.694566 4.493848 5.962213 4.307267 2.230578 19 C 4.452268 4.437284 2.456031 4.846438 5.847342 20 C 4.763215 4.829857 2.446603 4.703276 6.202187 21 C 4.948203 2.544898 3.689465 6.181389 5.469121 22 C 3.929249 4.621147 6.232042 4.777050 2.449121 23 C 5.082547 5.113488 2.797585 5.185915 6.548813 24 C 4.965994 5.623349 7.113183 5.367592 3.597588 25 C 5.703918 3.500892 4.342553 6.657880 6.189609 26 C 6.192413 6.767202 8.406653 6.633668 4.742257 27 C 5.263302 5.879692 7.149568 5.438933 4.146587 28 C 7.390480 7.900766 9.522657 7.718094 5.993777 29 C 6.628569 7.152901 8.429055 6.714479 5.533320 30 C 7.585491 8.076618 9.540051 7.760223 6.332235 31 C 8.961173 9.399954 10.844582 9.068788 7.742698 32 H 1.091267 2.836260 2.644548 2.146051 2.104175 33 H 2.800375 1.090203 3.482650 4.165742 2.589641 34 H 2.789190 1.087653 2.842498 4.265380 3.153676 35 H 2.178730 4.222046 3.564158 1.089223 2.777001 36 H 2.179136 4.269852 2.721992 1.091417 3.454778 37 H 2.165965 4.721312 4.030014 1.091955 2.717642 38 H 3.239484 2.427134 2.775646 3.811883 3.774920 39 H 3.789402 3.893550 2.135679 3.683455 4.994106 40 H 5.158247 5.120990 3.429696 5.615402 6.480596 41 H 5.644118 5.732319 3.428579 5.408744 7.058358 42 H 5.135229 2.883084 3.974742 6.450128 5.654462 43 H 4.959869 5.495481 7.228300 5.813461 3.506372 44 H 6.555843 4.483889 5.151422 7.383593 7.027050 45 H 6.370638 6.940832 8.662002 6.926544 4.867766 46 H 4.626800 5.283182 6.317828 4.701547 3.751836 47 H 8.322787 8.800685 10.499877 8.683268 6.884639 48 H 7.094269 7.580880 8.684756 7.051479 6.163340 16 17 18 19 20 16 C 0.000000 17 C 2.368627 0.000000 18 C 6.683925 6.885585 0.000000 19 C 1.385177 2.784781 8.041086 0.000000 20 C 2.755756 1.393041 8.216097 2.425454 0.000000 21 C 3.855817 4.368705 6.864350 4.633223 5.074027 22 C 6.686720 7.345037 1.372824 8.034271 8.605314 23 C 2.362147 2.383323 8.694154 1.384573 1.383789 24 C 7.971122 7.884951 1.473833 9.322254 9.250355 25 C 5.025394 4.468362 7.294410 5.725537 5.227882 26 C 9.179642 9.242713 2.513137 10.543039 10.603375 27 C 8.194198 7.692711 2.492744 9.500296 9.064149 28 C 10.386243 10.253461 3.785328 11.744169 11.628610 29 C 9.523304 8.875344 3.772864 10.814320 10.238285 30 C 10.548328 10.096283 4.284276 11.875364 11.470434 31 C 11.898508 11.322481 5.712292 13.212901 12.688835 32 H 2.752906 3.867059 4.311058 3.980681 4.834133 33 H 4.159973 4.513622 3.667659 5.494986 5.773614 34 H 2.919698 4.135772 4.825523 4.196025 5.134982 35 H 4.565546 3.866828 4.150630 5.579589 5.008001 36 H 3.362312 3.038809 5.374813 4.141504 3.871143 37 H 4.541643 4.657486 4.299346 5.500344 5.596713 38 H 4.068087 2.947837 4.987919 5.131135 4.272984 39 H 3.350939 1.081239 6.700282 3.865982 2.141168 40 H 2.152800 3.866437 8.681053 1.081719 3.410243 41 H 3.837927 2.163776 8.986563 3.400471 1.082222 42 H 3.767632 4.834044 7.138337 4.469323 5.415057 43 H 7.598623 8.379697 2.217311 8.934050 9.625709 44 H 5.920830 5.041408 7.997237 6.524818 5.715340 45 H 9.290245 9.619428 2.743219 10.653245 10.952363 46 H 7.448193 6.745994 2.687966 8.711406 8.107194 47 H 11.309148 11.277259 4.656038 12.674498 12.650212 48 H 9.870245 8.967735 4.638145 11.110263 10.300828 21 22 23 24 25 21 C 0.000000 22 C 6.908111 0.000000 23 C 5.164327 8.876601 0.000000 24 C 7.862412 2.539967 9.865944 0.000000 25 C 2.101336 7.699316 5.786405 7.990843 0.000000 26 C 8.920702 3.026032 11.163110 1.405595 9.123761 27 C 8.020736 3.782528 9.855238 1.404506 7.792898 28 C 9.961523 4.409824 12.283554 2.429864 9.951967 29 C 9.161845 4.963380 11.103401 2.429990 8.743068 30 C 10.077538 5.223187 12.264080 2.810539 9.784604 31 C 11.304599 6.626912 13.543780 4.238566 10.862151 32 H 4.999145 4.211468 4.848469 5.696796 6.106581 33 H 3.199679 3.862247 6.152426 4.702059 3.874196 34 H 2.651300 4.641770 5.127255 6.093813 4.152926 35 H 6.463765 4.914527 5.732631 4.962849 6.609936 36 H 6.220732 5.795590 4.326618 6.436899 6.692972 37 H 7.055324 4.631349 5.940540 5.364748 7.666724 38 H 3.713465 5.716555 5.175422 5.690720 3.194939 39 H 4.735444 7.349614 3.363931 7.533314 4.388898 40 H 5.148256 8.523517 2.161094 10.024784 6.472513 41 H 5.850583 9.478661 2.144816 9.926967 5.691328 42 H 1.078903 6.977734 5.230858 8.251075 3.157908 43 H 7.637354 1.078155 9.840644 2.946943 8.496316 44 H 3.144242 8.515002 6.403228 8.552815 1.079285 45 H 9.079639 2.728002 11.389939 2.164839 9.509287 46 H 7.411751 4.056776 8.967045 2.149628 7.073293 47 H 10.817284 5.064241 13.265102 3.409798 10.869433 48 H 9.479471 5.903238 11.269921 3.410059 8.833318 26 27 28 29 30 26 C 0.000000 27 C 2.414591 0.000000 28 C 1.385679 2.789883 0.000000 29 C 2.789590 1.387270 2.427045 0.000000 30 C 2.415100 2.415284 1.404395 1.402830 0.000000 31 C 3.720629 3.721597 2.454619 2.454088 1.428028 32 H 6.810367 6.169037 8.084165 7.550290 8.415420 33 H 5.796122 5.006426 6.901481 6.251158 7.104754 34 H 7.127995 6.555212 8.350433 7.866288 8.684250 35 H 6.291901 4.778369 7.242466 5.968403 7.110192 36 H 7.718211 6.439270 8.790182 7.686520 8.783467 37 H 6.508323 5.588604 7.614823 6.842042 7.767393 38 H 7.026126 5.350213 7.890620 6.436763 7.640084 39 H 8.923132 7.161779 9.827870 8.254092 9.536366 40 H 11.184640 10.311875 12.433599 11.652093 12.655507 41 H 11.306466 9.612178 12.261415 10.711839 11.997328 42 H 9.240201 8.570154 10.360146 9.765899 10.606558 43 H 2.917042 4.322134 4.251108 5.320428 5.297959 44 H 9.684280 8.205777 10.401601 9.035234 10.109246 45 H 1.082547 3.402957 2.127784 3.872000 3.388185 46 H 3.393920 1.081531 3.871402 2.142081 3.395879 47 H 2.144592 3.872580 1.082702 3.408622 2.159364 48 H 3.872410 2.146356 3.408748 1.082821 2.157674 31 32 33 34 35 31 C 0.000000 32 H 9.816805 0.000000 33 H 8.422616 3.258868 0.000000 34 H 10.045703 2.638235 1.771999 0.000000 35 H 8.354072 3.059101 4.293803 4.781557 0.000000 36 H 10.067800 2.489505 4.736592 4.556821 1.773276 37 H 9.078960 2.465931 4.860916 4.901275 1.771041 38 H 8.810769 4.055510 2.611929 3.477270 3.517408 39 H 10.694678 4.332683 4.558914 4.596765 3.578980 40 H 14.019103 4.503526 6.170270 4.677609 6.444306 41 H 13.155362 5.810199 6.624094 6.130400 5.565438 42 H 11.879088 4.959058 3.586236 2.553093 6.889315 43 H 6.630653 5.140177 4.701142 5.418592 5.968583 44 H 11.090646 7.041796 4.768209 5.204095 7.216622 45 H 4.580438 6.832814 5.991157 7.140709 6.745042 46 H 4.593487 5.621542 4.523352 6.059927 3.938328 47 H 2.678336 8.952852 7.785131 9.183632 8.254576 48 H 2.677547 8.084195 6.739574 8.390404 6.188706 36 37 38 39 40 36 H 0.000000 37 H 1.768323 0.000000 38 H 4.031597 4.840628 0.000000 39 H 3.208175 4.742220 2.459937 0.000000 40 H 4.936304 6.138137 6.107578 4.947635 0.000000 41 H 4.540726 6.302921 4.814648 2.486100 4.298576 42 H 6.470171 7.224431 4.537494 5.380421 4.770924 43 H 6.825116 5.588328 6.710146 8.407161 9.354119 44 H 7.393712 8.423242 3.725046 4.799574 7.306484 45 H 8.011546 6.707615 7.542778 9.411728 11.205421 46 H 5.632827 5.000464 4.443992 6.155511 9.577381 47 H 9.764959 8.517979 8.917822 10.879822 13.324571 48 H 7.944686 7.263722 6.524778 8.240053 12.006549 41 42 43 44 45 41 H 0.000000 42 H 6.281441 0.000000 43 H 10.518867 7.635279 0.000000 44 H 5.998757 4.171719 9.312686 0.000000 45 H 11.726041 9.277453 2.256989 10.151454 0.000000 46 H 8.606773 8.026828 4.801607 7.460556 4.298338 47 H 13.305550 11.167986 4.694999 11.326301 2.447436 48 H 10.672461 10.172569 6.339836 9.008098 4.954799 46 47 48 46 H 0.000000 47 H 4.954100 0.000000 48 H 2.470012 4.304315 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): 0.2701958 0.0616651 0.0586535 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 3073.4083222442 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.99D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-97453.chk" B after Tr= 0.000169 -0.000555 -0.000182 Rot= 1.000000 -0.000022 0.000033 -0.000003 Ang= -0.00 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= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2028 1636. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2294 79. Error on total polarization charges = 0.02223 SCF Done: E(RB3LYP) = -1795.82538083 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.000020845 -0.000054299 -0.000103527 2 9 -0.000101841 0.000007892 -0.000010316 3 9 -0.000013563 0.000011826 0.000001663 4 8 0.000119503 0.000204117 0.000032530 5 7 0.000057686 0.000141907 0.000109635 6 7 -0.000047331 -0.000052960 0.000016681 7 7 -0.000229707 -0.000115396 -0.000204870 8 7 0.000240483 -0.000124907 -0.000015182 9 7 -0.000009120 -0.000014381 -0.000008800 10 6 -0.000101461 0.000016138 0.000089578 11 6 0.000036893 -0.000127034 0.000005209 12 6 0.000116987 0.000087677 0.000105847 13 6 -0.000057824 -0.000019014 -0.000152855 14 6 0.000009934 -0.000080273 -0.000058624 15 6 -0.000097069 0.000072140 0.000133455 16 6 -0.000114230 -0.000028071 0.000088596 17 6 -0.000036339 0.000039210 0.000000783 18 6 -0.000016849 -0.000045308 0.000061231 19 6 0.000070212 0.000002028 0.000091880 20 6 -0.000024629 -0.000014406 0.000012593 21 6 -0.000227816 -0.000274465 0.000158898 22 6 0.000069414 0.000068977 0.000002673 23 6 0.000058825 0.000005227 -0.000062383 24 6 0.000076473 -0.000044255 0.000062046 25 6 0.000150199 0.000269279 -0.000098375 26 6 0.000054824 0.000019248 0.000033628 27 6 0.000051622 0.000079901 -0.000208004 28 6 -0.000026891 -0.000050970 0.000100411 29 6 -0.000045014 -0.000003514 -0.000033162 30 6 -0.000029635 0.000003787 -0.000066512 31 6 -0.000049622 0.000016063 0.000039412 32 1 0.000106014 0.000015688 -0.000048577 33 1 0.000004119 0.000001645 0.000026802 34 1 0.000004354 0.000029845 -0.000057499 35 1 -0.000005968 -0.000019283 0.000001631 36 1 0.000038067 -0.000011808 0.000001988 37 1 -0.000020406 0.000015559 -0.000009216 38 1 -0.000068893 -0.000015636 -0.000051852 39 1 -0.000020140 0.000010240 0.000014990 40 1 -0.000019183 -0.000007080 0.000002132 41 1 -0.000011518 0.000000247 -0.000015656 42 1 -0.000005492 -0.000019678 0.000006346 43 1 0.000042234 -0.000006239 0.000003613 44 1 0.000009006 -0.000002631 -0.000026013 45 1 -0.000001705 0.000004624 0.000018523 46 1 0.000063769 0.000007730 0.000012421 47 1 -0.000000334 -0.000011546 0.000031242 48 1 -0.000018883 0.000012160 -0.000035015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274465 RMS 0.000078974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265200 RMS 0.000061660 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= -6.03D-06 DEPred=-9.40D-06 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 6.2997D-01 9.6073D-02 Trust test= 6.42D-01 RLast= 3.20D-02 DXMaxT set to 3.75D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00249 0.00273 0.00583 0.00666 0.00778 Eigenvalues --- 0.00886 0.01086 0.01200 0.01479 0.01555 Eigenvalues --- 0.01592 0.01641 0.01696 0.01702 0.01753 Eigenvalues --- 0.01927 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02138 0.02141 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02237 0.02279 Eigenvalues --- 0.02284 0.02288 0.02317 0.02413 0.02473 Eigenvalues --- 0.02515 0.02859 0.02913 0.03663 0.04740 Eigenvalues --- 0.04863 0.05090 0.05417 0.05497 0.05624 Eigenvalues --- 0.05841 0.06596 0.07567 0.09374 0.12893 Eigenvalues --- 0.14543 0.15861 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16025 0.16038 0.16062 0.16845 Eigenvalues --- 0.17216 0.18565 0.19243 0.21848 0.22088 Eigenvalues --- 0.22376 0.22554 0.23088 0.23620 0.23731 Eigenvalues --- 0.24046 0.24369 0.24615 0.24904 0.24968 Eigenvalues --- 0.24995 0.25000 0.25000 0.25012 0.25388 Eigenvalues --- 0.26148 0.26925 0.27758 0.28392 0.28595 Eigenvalues --- 0.30627 0.30956 0.31775 0.32745 0.34569 Eigenvalues --- 0.34669 0.34698 0.34812 0.35022 0.35185 Eigenvalues --- 0.35385 0.35575 0.35632 0.35641 0.35714 Eigenvalues --- 0.35790 0.35803 0.35903 0.36077 0.36181 Eigenvalues --- 0.36321 0.37906 0.40877 0.41412 0.41696 Eigenvalues --- 0.42253 0.42655 0.43428 0.44869 0.45358 Eigenvalues --- 0.45784 0.46452 0.46699 0.47080 0.47453 Eigenvalues --- 0.47599 0.48074 0.48344 0.48923 0.50249 Eigenvalues --- 0.51367 0.52359 0.52975 0.54008 0.58410 Eigenvalues --- 0.60940 0.65244 1.29796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.55829234D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10379 0.13343 -0.08591 -0.08176 -0.02944 RFO-DIIS coefs: -0.04011 Iteration 1 RMS(Cart)= 0.00272135 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33054 -0.00004 -0.00054 0.00008 -0.00046 3.33008 R2 3.25311 0.00004 -0.00024 0.00024 0.00000 3.25312 R3 2.57916 -0.00004 -0.00023 0.00005 -0.00018 2.57898 R4 2.56448 0.00001 0.00064 -0.00027 0.00037 2.56485 R5 2.68151 0.00011 0.00030 0.00002 0.00033 2.68184 R6 1.84160 -0.00000 0.00003 0.00003 0.00006 1.84166 R7 2.57230 0.00015 -0.00011 0.00033 0.00022 2.57251 R8 2.75870 -0.00008 0.00021 -0.00014 0.00008 2.75878 R9 2.54216 -0.00008 -0.00023 -0.00005 -0.00027 2.54188 R10 2.45199 0.00004 0.00024 -0.00009 0.00015 2.45215 R11 2.61371 0.00009 -0.00012 0.00013 0.00001 2.61372 R12 2.50173 -0.00006 0.00001 -0.00005 -0.00004 2.50169 R13 2.50640 0.00006 0.00015 0.00006 0.00021 2.50661 R14 2.56644 0.00008 -0.00002 0.00003 0.00001 2.56645 R15 2.18650 -0.00001 0.00003 -0.00005 -0.00002 2.18648 R16 2.97091 0.00026 -0.00083 0.00104 0.00021 2.97112 R17 2.93631 -0.00001 -0.00030 0.00022 -0.00008 2.93623 R18 2.91682 0.00027 -0.00028 0.00051 0.00023 2.91705 R19 2.90832 0.00011 -0.00011 0.00021 0.00011 2.90842 R20 2.85786 0.00007 -0.00005 0.00021 0.00015 2.85802 R21 2.06220 -0.00010 0.00009 -0.00014 -0.00005 2.06215 R22 2.06018 0.00001 0.00002 -0.00001 0.00001 2.06019 R23 2.05537 -0.00006 0.00008 -0.00013 -0.00005 2.05532 R24 2.63713 0.00021 0.00002 0.00025 0.00027 2.63740 R25 2.64401 0.00004 -0.00015 0.00005 -0.00010 2.64391 R26 2.05833 -0.00001 0.00006 -0.00009 -0.00004 2.05830 R27 2.06248 -0.00003 0.00001 -0.00002 -0.00001 2.06247 R28 2.06350 -0.00002 0.00003 -0.00004 -0.00001 2.06348 R29 2.61761 -0.00006 0.00011 -0.00011 -0.00000 2.61760 R30 2.63247 -0.00000 0.00016 -0.00004 0.00011 2.63258 R31 2.04325 -0.00002 0.00001 -0.00001 -0.00000 2.04324 R32 2.59426 -0.00006 0.00014 -0.00012 0.00002 2.59428 R33 2.78514 0.00007 -0.00012 0.00018 0.00006 2.78520 R34 2.61646 0.00004 -0.00016 0.00012 -0.00005 2.61642 R35 2.04415 0.00002 -0.00003 0.00003 0.00000 2.04415 R36 2.61498 -0.00005 -0.00014 -0.00002 -0.00017 2.61482 R37 2.04510 0.00002 -0.00006 0.00005 -0.00001 2.04509 R38 2.03883 0.00001 -0.00002 0.00006 0.00004 2.03887 R39 2.03742 0.00003 -0.00004 0.00007 0.00003 2.03745 R40 2.65619 0.00001 0.00006 -0.00005 0.00001 2.65620 R41 2.65413 0.00019 -0.00024 0.00032 0.00008 2.65421 R42 2.03955 0.00002 -0.00003 0.00008 0.00005 2.03960 R43 2.61855 -0.00010 0.00007 -0.00016 -0.00009 2.61846 R44 2.04572 0.00002 -0.00003 0.00008 0.00004 2.04576 R45 2.62156 -0.00009 0.00013 -0.00014 -0.00001 2.62155 R46 2.04380 -0.00006 0.00007 -0.00012 -0.00005 2.04375 R47 2.65392 0.00011 -0.00008 0.00015 0.00007 2.65399 R48 2.04601 0.00002 -0.00003 0.00005 0.00002 2.04603 R49 2.65096 0.00002 -0.00003 0.00001 -0.00001 2.65095 R50 2.04624 0.00003 -0.00006 0.00009 0.00003 2.04627 R51 2.69858 -0.00006 0.00003 -0.00005 -0.00002 2.69856 A1 1.55901 0.00007 0.00005 0.00016 0.00021 1.55922 A2 1.88922 0.00001 -0.00053 0.00032 -0.00021 1.88900 A3 2.10507 -0.00008 0.00007 0.00003 0.00010 2.10517 A4 1.90553 0.00011 0.00012 0.00005 0.00018 1.90570 A5 2.27258 -0.00004 -0.00019 -0.00008 -0.00028 2.27231 A6 1.96509 0.00004 -0.00025 0.00028 0.00003 1.96512 A7 1.79792 0.00004 -0.00047 0.00066 0.00019 1.79811 A8 1.79815 0.00024 -0.00071 0.00123 0.00052 1.79867 A9 1.87142 0.00004 -0.00032 0.00037 0.00005 1.87147 A10 1.90313 -0.00010 -0.00012 -0.00065 -0.00077 1.90236 A11 1.92486 -0.00001 0.00024 -0.00041 -0.00017 1.92469 A12 1.92184 -0.00000 -0.00006 0.00043 0.00038 1.92221 A13 1.90809 0.00004 0.00036 0.00002 0.00038 1.90847 A14 1.93352 0.00003 -0.00011 0.00025 0.00013 1.93366 A15 1.94935 0.00007 0.00003 0.00021 0.00025 1.94960 A16 1.98260 -0.00000 -0.00030 0.00048 0.00018 1.98277 A17 1.85340 -0.00000 0.00015 -0.00006 0.00009 1.85349 A18 1.92261 -0.00003 0.00006 0.00008 0.00013 1.92274 A19 1.88750 -0.00001 0.00004 -0.00032 -0.00027 1.88723 A20 1.86262 -0.00002 0.00004 -0.00048 -0.00044 1.86218 A21 1.96139 -0.00016 -0.00023 -0.00013 -0.00036 1.96103 A22 1.88579 0.00003 0.00009 -0.00007 0.00002 1.88581 A23 1.87224 0.00005 -0.00005 0.00004 -0.00000 1.87224 A24 1.89719 0.00004 0.00014 -0.00002 0.00012 1.89732 A25 1.94479 0.00006 0.00009 0.00009 0.00018 1.94497 A26 1.90078 -0.00002 -0.00005 0.00009 0.00004 1.90082 A27 2.15120 0.00013 -0.00039 0.00034 -0.00005 2.15115 A28 2.10922 -0.00006 0.00027 -0.00024 0.00003 2.10925 A29 2.02272 -0.00007 0.00013 -0.00010 0.00003 2.02275 A30 1.93425 0.00002 0.00021 -0.00012 0.00008 1.93433 A31 1.93253 0.00003 -0.00005 0.00007 0.00001 1.93254 A32 1.91383 -0.00001 0.00002 0.00001 0.00003 1.91386 A33 1.89923 -0.00002 -0.00011 0.00006 -0.00005 1.89918 A34 1.89502 -0.00001 -0.00010 0.00006 -0.00003 1.89499 A35 1.88798 -0.00002 0.00003 -0.00008 -0.00005 1.88793 A36 1.97722 -0.00007 0.00019 -0.00029 -0.00010 1.97712 A37 2.10051 0.00006 -0.00019 0.00024 0.00005 2.10056 A38 2.20481 0.00001 0.00002 -0.00002 0.00000 2.20481 A39 2.08482 0.00012 -0.00010 0.00026 0.00016 2.08499 A40 2.03288 -0.00011 0.00019 -0.00026 -0.00008 2.03281 A41 2.16548 -0.00000 -0.00008 -0.00000 -0.00009 2.16539 A42 2.13596 0.00004 -0.00004 0.00007 0.00003 2.13600 A43 2.06473 -0.00001 0.00032 -0.00023 0.00009 2.06482 A44 2.08246 -0.00002 -0.00028 0.00016 -0.00012 2.08234 A45 1.99654 -0.00000 0.00005 -0.00004 0.00001 1.99655 A46 2.08261 0.00015 -0.00019 0.00039 0.00020 2.08281 A47 2.20403 -0.00014 0.00014 -0.00035 -0.00021 2.20381 A48 2.04279 0.00000 -0.00013 0.00005 -0.00008 2.04271 A49 2.11274 0.00001 -0.00003 0.00008 0.00005 2.11278 A50 2.12766 -0.00002 0.00016 -0.00013 0.00003 2.12769 A51 2.06385 -0.00000 -0.00016 0.00003 -0.00013 2.06372 A52 2.11853 0.00001 -0.00013 0.00011 -0.00002 2.11851 A53 2.10080 -0.00000 0.00028 -0.00014 0.00015 2.10095 A54 1.92636 -0.00021 0.00036 -0.00077 -0.00041 1.92595 A55 2.14687 0.00010 -0.00005 0.00025 0.00020 2.14707 A56 2.20995 0.00012 -0.00031 0.00051 0.00019 2.21015 A57 1.92687 -0.00003 -0.00004 -0.00013 -0.00017 1.92670 A58 2.10201 0.00004 -0.00012 0.00027 0.00015 2.10216 A59 2.25429 -0.00001 0.00016 -0.00013 0.00002 2.25431 A60 2.06558 -0.00002 -0.00017 0.00002 -0.00015 2.06542 A61 2.08204 -0.00002 -0.00011 0.00002 -0.00008 2.08196 A62 2.13556 0.00003 0.00028 -0.00004 0.00024 2.13580 A63 2.12147 -0.00017 0.00027 -0.00048 -0.00022 2.12125 A64 2.09410 0.00013 -0.00013 0.00033 0.00020 2.09430 A65 2.06762 0.00004 -0.00014 0.00015 0.00001 2.06763 A66 1.99679 -0.00018 0.00069 -0.00116 -0.00047 1.99633 A67 2.12698 0.00007 -0.00028 0.00048 0.00020 2.12717 A68 2.15941 0.00012 -0.00041 0.00069 0.00028 2.15968 A69 2.11249 -0.00002 0.00007 -0.00008 -0.00001 2.11248 A70 2.10097 0.00001 0.00001 -0.00001 0.00001 2.10098 A71 2.06970 0.00001 -0.00008 0.00009 0.00001 2.06971 A72 2.11205 -0.00002 0.00010 -0.00009 0.00000 2.11205 A73 2.07908 0.00003 0.00008 0.00003 0.00011 2.07919 A74 2.09205 -0.00002 -0.00018 0.00006 -0.00011 2.09194 A75 2.09268 -0.00002 0.00005 -0.00004 0.00000 2.09269 A76 2.09696 -0.00002 -0.00002 -0.00004 -0.00007 2.09689 A77 2.09354 0.00004 -0.00002 0.00009 0.00007 2.09360 A78 2.09293 -0.00005 0.00005 -0.00009 -0.00005 2.09288 A79 2.09734 0.00001 -0.00005 0.00001 -0.00004 2.09730 A80 2.09292 0.00005 0.00001 0.00008 0.00009 2.09300 A81 2.08859 0.00008 -0.00012 0.00016 0.00004 2.08863 A82 2.09671 -0.00004 0.00010 -0.00010 -0.00000 2.09671 A83 2.09788 -0.00004 0.00002 -0.00006 -0.00004 2.09784 A84 3.14113 0.00001 -0.00003 0.00053 0.00050 3.14163 A85 3.14066 0.00003 -0.00005 0.00099 0.00094 3.14160 D1 0.00805 0.00004 -0.00007 0.00143 0.00136 0.00941 D2 3.11343 0.00000 0.00040 -0.00031 0.00010 3.11353 D3 -0.00498 -0.00004 -0.00005 -0.00114 -0.00119 -0.00616 D4 3.13166 -0.00000 -0.00013 -0.00005 -0.00018 3.13147 D5 -2.76837 -0.00002 -0.00123 -0.00203 -0.00326 -2.77163 D6 -0.68794 -0.00005 -0.00154 -0.00167 -0.00321 -0.69115 D7 1.43882 -0.00009 -0.00160 -0.00205 -0.00365 1.43517 D8 3.13722 0.00011 0.00002 0.00264 0.00266 3.13988 D9 -0.00539 0.00014 -0.00011 0.00327 0.00317 -0.00222 D10 -1.01232 0.00005 0.00203 0.00107 0.00310 -1.00922 D11 1.08075 0.00002 0.00213 0.00092 0.00305 1.08380 D12 3.12753 0.00004 0.00209 0.00101 0.00310 3.13063 D13 2.13053 0.00002 0.00219 0.00029 0.00248 2.13301 D14 -2.05958 -0.00001 0.00229 0.00014 0.00243 -2.05716 D15 -0.01281 0.00001 0.00225 0.00023 0.00248 -0.01033 D16 0.00168 -0.00013 0.00014 -0.00317 -0.00304 -0.00136 D17 -3.13587 -0.00004 -0.00027 -0.00106 -0.00133 -3.13720 D18 -3.14106 -0.00010 -0.00001 -0.00246 -0.00247 3.13965 D19 0.00458 -0.00001 -0.00042 -0.00035 -0.00076 0.00381 D20 -0.00875 -0.00002 0.00018 -0.00130 -0.00113 -0.00988 D21 -3.11156 0.00001 -0.00033 0.00055 0.00022 -3.11134 D22 0.00489 -0.00000 -0.00022 0.00041 0.00019 0.00508 D23 -3.13381 -0.00000 -0.00000 0.00012 0.00012 -3.13369 D24 0.00753 -0.00010 0.00005 -0.00241 -0.00237 0.00517 D25 -3.13864 -0.00003 -0.00001 -0.00064 -0.00065 -3.13929 D26 0.00273 0.00007 -0.00010 0.00159 0.00148 0.00421 D27 3.14010 -0.00003 0.00033 -0.00063 -0.00030 3.13979 D28 -0.00661 0.00002 0.00003 0.00059 0.00062 -0.00598 D29 3.13966 -0.00005 0.00010 -0.00122 -0.00113 3.13854 D30 -0.92141 -0.00004 0.00160 -0.00057 0.00103 -0.92037 D31 1.26616 -0.00003 0.00146 0.00009 0.00155 1.26772 D32 -2.97528 -0.00006 0.00144 -0.00027 0.00117 -2.97410 D33 -2.98976 0.00006 0.00196 -0.00024 0.00172 -2.98804 D34 -0.80219 0.00007 0.00183 0.00042 0.00224 -0.79995 D35 1.23956 0.00005 0.00181 0.00006 0.00186 1.24142 D36 1.16537 -0.00001 0.00190 -0.00084 0.00107 1.16644 D37 -2.93024 0.00001 0.00177 -0.00018 0.00159 -2.92866 D38 -0.88850 -0.00002 0.00174 -0.00054 0.00121 -0.88729 D39 1.13996 -0.00004 -0.00045 -0.00023 -0.00068 1.13928 D40 -0.94649 -0.00001 -0.00052 -0.00004 -0.00056 -0.94705 D41 -3.04128 -0.00004 -0.00060 -0.00020 -0.00080 -3.04208 D42 -3.09445 -0.00006 -0.00094 0.00008 -0.00086 -3.09530 D43 1.10229 -0.00002 -0.00101 0.00027 -0.00074 1.10155 D44 -0.99251 -0.00006 -0.00109 0.00011 -0.00098 -0.99348 D45 -0.98155 0.00002 -0.00060 0.00056 -0.00004 -0.98159 D46 -3.06800 0.00005 -0.00066 0.00074 0.00008 -3.06792 D47 1.12039 0.00002 -0.00075 0.00059 -0.00016 1.12023 D48 -3.10647 0.00008 0.00072 0.00095 0.00167 -3.10480 D49 0.04607 0.00006 0.00088 0.00019 0.00107 0.04714 D50 1.12321 0.00002 0.00075 0.00073 0.00148 1.12469 D51 -2.00743 -0.00001 0.00091 -0.00003 0.00088 -2.00655 D52 -0.99779 -0.00003 0.00065 0.00002 0.00068 -0.99712 D53 2.15475 -0.00006 0.00082 -0.00074 0.00008 2.15482 D54 1.12767 0.00001 -0.00123 0.00183 0.00060 1.12827 D55 -0.98168 -0.00000 -0.00119 0.00179 0.00060 -0.98108 D56 -3.06370 0.00001 -0.00120 0.00184 0.00064 -3.06306 D57 -1.09272 -0.00002 -0.00090 0.00098 0.00008 -1.09264 D58 3.08111 -0.00003 -0.00087 0.00094 0.00008 3.08119 D59 0.99910 -0.00002 -0.00088 0.00099 0.00011 0.99921 D60 -3.12225 0.00003 -0.00100 0.00169 0.00069 -3.12156 D61 1.05158 0.00002 -0.00097 0.00165 0.00069 1.05227 D62 -1.03043 0.00003 -0.00098 0.00170 0.00072 -1.02971 D63 1.92243 -0.00001 -0.00075 0.00031 -0.00044 1.92199 D64 -1.26045 -0.00005 -0.00020 -0.00168 -0.00188 -1.26233 D65 -2.15898 0.00005 -0.00090 0.00103 0.00013 -2.15885 D66 0.94132 0.00001 -0.00034 -0.00096 -0.00130 0.94002 D67 -0.11394 0.00001 -0.00079 0.00042 -0.00037 -0.11431 D68 2.98637 -0.00003 -0.00024 -0.00157 -0.00181 2.98456 D69 0.00731 0.00001 -0.00007 -0.00012 -0.00019 0.00712 D70 -3.13478 -0.00001 -0.00004 -0.00027 -0.00031 -3.13510 D71 3.13845 0.00003 -0.00023 0.00061 0.00038 3.13884 D72 -0.00364 0.00002 -0.00020 0.00046 0.00026 -0.00338 D73 3.13499 0.00000 0.00010 0.00007 0.00017 3.13516 D74 0.00252 0.00001 0.00028 -0.00005 0.00023 0.00276 D75 0.00358 -0.00002 0.00025 -0.00064 -0.00039 0.00319 D76 -3.12889 -0.00002 0.00044 -0.00076 -0.00032 -3.12922 D77 -3.14050 -0.00002 0.00006 -0.00017 -0.00012 -3.14062 D78 0.00154 -0.00001 -0.00001 -0.00010 -0.00012 0.00142 D79 0.00158 -0.00000 0.00003 -0.00002 0.00000 0.00158 D80 -3.13957 0.00000 -0.00004 0.00005 0.00001 -3.13956 D81 -0.00154 0.00001 -0.00014 0.00040 0.00025 -0.00129 D82 -3.14043 0.00001 0.00000 0.00009 0.00009 -3.14034 D83 3.13084 0.00001 -0.00033 0.00051 0.00019 3.13103 D84 -0.00805 0.00000 -0.00018 0.00021 0.00003 -0.00802 D85 0.00132 0.00003 0.00016 0.00069 0.00084 0.00217 D86 -3.13476 -0.00001 0.00025 -0.00053 -0.00027 -3.13503 D87 3.13978 0.00003 -0.00008 0.00100 0.00092 3.14070 D88 0.00370 -0.00001 0.00002 -0.00022 -0.00019 0.00351 D89 -3.02850 -0.00003 -0.00087 -0.00119 -0.00206 -3.03056 D90 0.11404 -0.00002 -0.00100 -0.00085 -0.00185 0.11219 D91 0.11637 -0.00003 -0.00063 -0.00151 -0.00215 0.11423 D92 -3.02427 -0.00002 -0.00076 -0.00117 -0.00193 -3.02620 D93 3.14155 0.00001 -0.00009 0.00028 0.00019 -3.14145 D94 0.00074 -0.00001 0.00010 -0.00026 -0.00016 0.00058 D95 -0.00049 0.00000 -0.00002 0.00021 0.00019 -0.00031 D96 -3.14131 -0.00001 0.00017 -0.00033 -0.00016 -3.14147 D97 -3.14155 -0.00001 0.00015 -0.00046 -0.00032 3.14132 D98 -0.00074 0.00000 -0.00004 0.00008 0.00004 -0.00070 D99 -0.00263 -0.00001 0.00000 -0.00016 -0.00015 -0.00278 D100 3.13818 0.00001 -0.00018 0.00038 0.00020 3.13837 D101 -3.13592 0.00000 -0.00011 0.00013 0.00002 -3.13590 D102 0.01283 -0.00000 -0.00014 0.00003 -0.00011 0.01273 D103 0.00474 -0.00001 0.00001 -0.00020 -0.00019 0.00455 D104 -3.12969 -0.00001 -0.00001 -0.00030 -0.00032 -3.13001 D105 3.13698 -0.00000 0.00010 -0.00013 -0.00003 3.13695 D106 -0.00308 -0.00000 0.00015 -0.00022 -0.00007 -0.00314 D107 -0.00369 0.00001 -0.00002 0.00020 0.00018 -0.00351 D108 3.13943 0.00000 0.00003 0.00011 0.00014 3.13957 D109 -0.00268 0.00000 -0.00001 0.00012 0.00011 -0.00257 D110 -3.14035 -0.00000 0.00000 -0.00004 -0.00003 -3.14038 D111 3.13188 0.00001 0.00001 0.00022 0.00023 3.13211 D112 -0.00579 0.00000 0.00003 0.00006 0.00009 -0.00570 D113 0.00060 -0.00000 0.00003 -0.00011 -0.00009 0.00052 D114 -3.13988 -0.00000 -0.00004 0.00001 -0.00003 -3.13991 D115 3.14065 -0.00000 -0.00002 -0.00003 -0.00005 3.14061 D116 0.00017 0.00000 -0.00008 0.00009 0.00001 0.00018 D117 -0.00051 -0.00000 0.00002 -0.00003 -0.00001 -0.00052 D118 -3.14141 -0.00001 0.00008 -0.00020 -0.00013 -3.14154 D119 3.13716 0.00000 0.00000 0.00013 0.00013 3.13730 D120 -0.00374 -0.00000 0.00006 -0.00004 0.00001 -0.00372 D121 0.00154 0.00000 -0.00003 0.00003 -0.00000 0.00154 D122 -3.14074 0.00000 -0.00008 0.00020 0.00012 -3.14063 D123 -3.14116 -0.00000 0.00004 -0.00009 -0.00006 -3.14122 D124 -0.00026 0.00000 -0.00002 0.00008 0.00006 -0.00020 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.010407 0.001800 NO RMS Displacement 0.002721 0.001200 NO Predicted change in Energy=-2.768653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750195 -1.700453 2.556544 2 9 0 -3.576930 -1.143194 1.754436 3 9 0 -7.062416 -1.207745 -1.386411 4 8 0 -0.922406 0.294221 -1.309273 5 7 0 -2.138753 2.083515 0.700069 6 7 0 1.561715 -1.012481 0.218838 7 7 0 -1.821340 2.806430 -0.408905 8 7 0 -3.451954 3.839084 0.755604 9 7 0 8.713772 0.922039 -1.611967 10 6 0 -1.589182 -0.203455 -0.159594 11 6 0 -0.888372 -1.553813 0.237090 12 6 0 -1.450362 0.829784 0.992533 13 6 0 -3.075435 -0.472858 -0.477845 14 6 0 -0.812647 -2.526800 -0.952995 15 6 0 0.483197 -1.368019 0.846701 16 6 0 -3.991335 -0.927120 0.472215 17 6 0 -3.579170 -0.279800 -1.768755 18 6 0 2.668237 -0.966506 1.047401 19 6 0 -5.326238 -1.181313 0.203634 20 6 0 -4.912510 -0.520140 -2.093058 21 6 0 -3.112757 2.717534 1.377304 22 6 0 2.413768 -1.307484 2.352640 23 6 0 -5.759056 -0.967143 -1.093970 24 6 0 3.972866 -0.569252 0.488467 25 6 0 -2.637977 3.845496 -0.331527 26 6 0 5.150504 -0.632979 1.253202 27 6 0 4.059242 -0.112740 -0.837012 28 6 0 6.370605 -0.250534 0.719288 29 6 0 5.275343 0.271693 -1.382732 30 6 0 6.442210 0.206398 -0.606802 31 6 0 7.697059 0.601724 -1.162045 32 1 0 -1.514842 -2.007171 1.007031 33 1 0 -0.392845 1.051103 1.138223 34 1 0 -1.861429 0.445148 1.923129 35 1 0 -0.178683 -2.124797 -1.742202 36 1 0 -1.806922 -2.715119 -1.361819 37 1 0 -0.394351 -3.479706 -0.622315 38 1 0 -1.094813 1.251405 -1.371292 39 1 0 -2.900279 0.060441 -2.538441 40 1 0 -5.994633 -1.531049 0.978908 41 1 0 -5.284712 -0.366405 -3.097559 42 1 0 -3.531095 2.339557 2.297197 43 1 0 3.091072 -1.346680 3.190598 44 1 0 -2.640920 4.624988 -1.078049 45 1 0 5.121251 -0.990266 2.274696 46 1 0 3.160043 -0.061183 -1.435707 47 1 0 7.268951 -0.306577 1.321039 48 1 0 5.325936 0.623039 -2.405734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435981 0.000000 3 F 8.765076 4.692302 0.000000 4 O 4.660565 4.301043 6.321516 0.000000 5 N 5.109886 3.686692 6.279192 2.952715 0.000000 6 N 2.568412 5.364775 8.774427 3.195849 4.848735 7 N 5.976511 4.833391 6.673679 2.816014 1.361316 8 N 7.182473 5.082950 6.564613 4.819583 2.193081 9 N 9.363360 12.909656 15.920897 9.661352 11.156695 10 C 3.884726 2.915092 5.698242 1.419166 2.504252 11 C 2.843637 3.114368 6.393304 2.409902 3.874011 12 C 3.700093 2.999238 6.426978 2.421543 1.459883 13 C 5.034874 2.384099 4.154704 2.432121 2.966462 14 C 3.929655 4.109234 6.402137 2.845548 5.074070 15 C 1.762204 4.166432 7.870753 3.063819 4.336958 16 C 5.236849 1.364738 3.600663 3.752825 3.542302 17 C 6.282505 3.627441 3.624951 2.756632 3.708794 18 C 2.548544 6.287545 10.033307 4.476166 5.703544 19 C 6.536722 2.338059 2.354412 4.884651 4.589729 20 C 7.421467 4.120095 2.365215 4.147099 4.719567 21 C 5.985952 3.906777 6.216569 4.229395 1.345107 22 C 1.721475 6.022732 10.187664 5.206258 5.912301 23 C 7.498957 3.592504 1.357261 5.003057 5.062775 24 C 3.992764 7.676686 11.211614 5.285939 6.665871 25 C 7.111837 5.488160 6.798800 4.063339 2.101902 26 C 4.711785 8.756692 12.508131 6.656292 7.798626 27 C 4.998684 8.129487 11.188930 5.020505 6.752873 28 C 6.088249 10.041007 13.630710 7.589455 8.823680 29 C 6.315395 9.497708 12.426143 6.198225 7.911357 30 C 6.785416 10.381715 13.600827 7.398564 8.880563 31 C 8.208949 11.775119 14.871672 8.626206 10.119603 32 H 2.761424 2.357387 6.094524 3.318531 4.149362 33 H 3.299885 3.915744 7.480598 2.616016 2.075101 34 H 3.438808 2.343978 6.382427 3.369416 2.063257 35 H 4.418382 4.973741 6.953658 2.567528 5.245613 36 H 4.787689 3.913428 5.467449 3.137078 5.233391 37 H 3.818491 4.608366 7.085812 3.872115 5.978383 38 H 5.248373 4.654587 6.454450 0.974562 2.464296 39 H 6.510422 4.509477 4.500983 2.340404 3.893674 40 H 6.928949 2.568494 2.615229 5.856182 5.292507 41 H 8.376674 5.202093 2.606935 4.760683 5.506464 42 H 5.892231 3.525089 6.214704 4.898498 2.134243 43 H 2.450894 6.823944 11.138295 6.248951 6.732015 44 H 8.044945 6.493921 7.325672 4.665008 3.142127 45 H 4.437334 8.715068 12.723708 7.142866 8.039604 46 H 4.942939 7.532235 10.286676 4.099840 6.102336 47 H 6.779641 10.886730 14.612681 8.624258 9.726408 48 H 7.138643 9.984368 12.564316 6.352333 8.215874 6 7 8 9 10 6 N 0.000000 7 N 5.140351 0.000000 8 N 6.997334 2.254187 0.000000 9 N 7.631916 10.769720 12.732614 0.000000 10 C 3.275040 3.029103 4.544186 10.465515 0.000000 11 C 2.509242 4.505492 5.993676 10.087122 1.572247 12 C 3.614575 2.451282 3.621932 10.492929 1.553785 13 C 4.720139 3.511586 4.500667 11.925493 1.543635 14 C 3.050237 5.454983 7.099981 10.152901 2.574961 15 C 1.297620 4.930868 6.527452 8.889982 2.581394 16 C 5.559483 4.407340 4.804991 13.007035 2.587124 17 C 5.560220 3.803154 4.832575 12.352548 2.560328 18 C 1.383120 6.042531 7.786885 6.869304 4.490512 19 C 6.890038 5.344306 5.387207 14.312316 3.879913 20 C 6.892232 4.843322 5.408413 13.710832 3.857860 21 C 6.091449 2.205948 1.326439 12.329897 3.635315 22 C 2.316491 6.518171 7.965198 7.770389 4.853226 23 C 7.437688 5.496797 5.643001 14.604797 4.340982 24 C 2.466334 6.765599 8.639025 5.395551 5.611610 25 C 6.445173 1.323836 1.358106 11.791876 4.186112 26 C 3.754110 7.949764 9.708205 4.829509 6.899555 27 C 2.856921 6.579215 8.635474 4.830732 5.689624 28 C 4.894532 8.816224 10.639970 3.507152 8.008300 29 C 4.243249 7.598430 9.667703 3.506893 6.988815 30 C 5.097704 8.665194 10.627654 2.585053 8.054268 31 C 6.492685 9.799381 11.766834 1.157038 9.374833 32 H 3.328041 5.026885 6.163953 10.957371 2.149403 33 H 2.987299 2.741418 4.156607 9.513711 2.165518 34 H 4.092335 3.318983 3.925772 11.160610 2.198304 35 H 2.848141 5.365911 7.247153 9.400847 2.861069 36 H 4.092086 5.603192 7.081468 11.134474 2.793065 37 H 3.258977 6.449601 8.050608 10.164285 3.517890 38 H 3.835471 1.967773 4.095837 9.817065 1.956842 39 H 5.353797 3.638611 5.043135 11.682761 2.729017 40 H 7.612161 6.177064 5.945873 15.134975 4.739904 41 H 7.634753 5.412087 5.990993 14.135934 4.723890 42 H 6.441463 3.234845 2.152058 12.931655 4.034075 43 H 3.358865 7.371331 8.696696 7.734758 5.868178 44 H 7.150183 2.103953 2.153533 11.955164 5.026288 45 H 4.110638 8.355608 9.956411 5.627546 7.181556 46 H 2.489406 5.838810 7.983260 5.642845 4.919741 47 H 5.855398 9.763037 11.508433 3.492783 8.981616 48 H 4.871619 7.735507 9.868554 3.492406 7.317588 11 12 13 14 15 11 C 0.000000 12 C 2.562823 0.000000 13 C 2.542212 2.549460 0.000000 14 C 1.539071 3.931719 3.092677 0.000000 15 C 1.512397 2.930913 3.901230 2.502178 0.000000 16 C 3.174336 3.132728 1.395651 3.833309 4.511770 17 C 3.589836 3.658922 1.399096 3.656244 4.952540 18 C 3.694726 4.493610 5.963206 4.307280 2.230671 19 C 4.453598 4.437261 2.456102 4.849807 5.847900 20 C 4.763588 4.830076 2.446630 4.704818 6.202801 21 C 4.948978 2.544643 3.690741 6.182543 5.468470 22 C 3.929421 4.620531 6.232142 4.777416 2.449208 23 C 5.083254 5.113442 2.797454 5.188388 6.549247 24 C 4.966305 5.623414 7.114885 5.367583 3.597798 25 C 5.704120 3.501154 4.342921 6.657643 6.189563 26 C 6.192612 6.766023 8.407630 6.634233 4.742287 27 C 5.263960 5.881439 7.152782 5.438423 4.147133 28 C 7.390791 7.899954 9.524191 7.718616 5.993878 29 C 6.629304 7.154611 8.432595 6.714154 5.533867 30 C 7.586035 8.077077 9.542724 7.760359 6.332558 31 C 8.961783 9.400507 10.847557 9.068984 7.743046 32 H 1.091241 2.837725 2.644697 2.145878 2.103897 33 H 2.800567 1.090206 3.482875 4.165432 2.589322 34 H 2.790235 1.087626 2.842749 4.266674 3.153338 35 H 2.178826 4.222025 3.566325 1.089204 2.777268 36 H 2.179192 4.270415 2.723650 1.091414 3.454980 37 H 2.166033 4.721715 4.031155 1.091948 2.717963 38 H 3.240179 2.427312 2.773840 3.811748 3.777696 39 H 3.789085 3.893831 2.135683 3.683160 4.994757 40 H 5.159914 5.120948 3.429813 5.619319 6.481230 41 H 5.644257 5.732535 3.428577 5.409790 7.058979 42 H 5.136765 2.882883 3.977206 6.452530 5.653724 43 H 4.960048 5.494825 7.228197 5.813868 3.506468 44 H 6.555807 4.484229 5.151415 7.382838 7.027154 45 H 6.370635 6.938488 8.661977 6.927487 4.867588 46 H 4.627727 5.286398 6.322038 4.700484 3.752694 47 H 8.323007 8.799184 10.500949 8.684057 6.884628 48 H 7.095127 7.583480 8.689118 7.050826 6.163989 16 17 18 19 20 16 C 0.000000 17 C 2.368723 0.000000 18 C 6.684482 6.887118 0.000000 19 C 1.385177 2.784832 8.041748 0.000000 20 C 2.755871 1.393102 8.217631 2.425513 0.000000 21 C 3.856758 4.370268 6.863008 4.634437 5.075929 22 C 6.686256 7.345565 1.372832 8.033793 8.605725 23 C 2.362070 2.383207 8.695099 1.384549 1.383701 24 C 7.972254 7.887464 1.473864 9.323577 9.252924 25 C 5.025479 4.468729 7.294705 5.725553 5.228314 26 C 9.179853 9.244684 2.513015 10.543453 10.605398 27 C 8.196895 7.696843 2.492955 9.503264 9.068405 28 C 10.386945 10.256181 3.785208 11.745143 11.631452 29 C 9.526243 8.880065 3.773020 10.817638 10.243238 30 C 10.550261 10.100227 4.284269 11.877664 11.474602 31 C 11.900703 11.326894 5.712272 13.215543 12.693566 32 H 2.754189 3.866555 4.310773 3.981736 4.833835 33 H 4.160056 4.513811 3.667318 5.495043 5.773851 34 H 2.919721 4.135963 4.824680 4.196063 5.135235 35 H 4.568851 3.868854 4.150720 5.583347 5.010704 36 H 3.366346 3.039282 5.374853 4.145936 3.872638 37 H 4.544446 4.657981 4.299253 5.503481 5.597846 38 H 4.066242 2.945266 4.992970 5.128690 4.270144 39 H 3.351079 1.081237 6.702332 3.866032 2.141148 40 H 2.152828 3.866489 8.681515 1.081720 3.410265 41 H 3.838034 2.163815 8.988338 3.400540 1.082215 42 H 3.770088 4.836870 7.136088 4.472368 5.418535 43 H 7.597771 8.380068 2.217343 8.933107 9.625877 44 H 5.920544 5.041263 7.998093 6.524322 5.715129 45 H 9.289357 9.620373 2.743008 10.652503 10.953295 46 H 7.451995 6.750979 2.688365 8.715452 8.112267 47 H 11.309271 11.279595 4.655851 12.674878 12.652654 48 H 9.874063 8.973393 4.638336 11.114553 10.306814 21 22 23 24 25 21 C 0.000000 22 C 6.906122 0.000000 23 C 5.165940 8.876373 0.000000 24 C 7.861237 2.539865 9.867762 0.000000 25 C 2.101861 7.699226 5.786531 7.991598 0.000000 26 C 8.917558 3.025466 11.164201 1.405601 9.122968 27 C 8.021921 3.782708 9.858753 1.404550 7.795889 28 C 9.958744 4.409256 12.285362 2.429817 9.951695 29 C 9.162978 4.963407 11.107477 2.430025 8.746298 30 C 10.076700 5.222880 12.267250 2.810499 9.786143 31 C 11.303853 6.626557 13.547436 4.238513 10.863922 32 H 5.001327 4.211200 4.848630 5.696619 6.107936 33 H 3.198761 3.861971 6.152416 4.701826 3.874198 34 H 2.650940 4.640421 5.127275 6.093132 4.153176 35 H 6.464386 4.914929 5.735934 4.962959 6.609276 36 H 6.222678 5.795935 4.329726 6.436945 6.692819 37 H 7.056486 4.631894 5.942684 5.364436 7.666616 38 H 3.711659 5.720640 5.172429 5.696918 3.192456 39 H 4.736913 7.350713 3.363782 7.536499 4.389295 40 H 5.149211 8.522812 2.161091 10.025797 6.472373 41 H 5.852560 9.479287 2.144820 9.929929 5.691770 42 H 1.078923 6.974623 5.234319 8.248764 3.158433 43 H 7.635009 1.078170 9.840037 2.946772 8.496237 44 H 3.144801 8.515499 6.402730 8.554313 1.079311 45 H 9.074799 2.727117 11.389887 2.164868 9.506977 46 H 7.415007 4.057310 8.971504 2.149712 7.078022 47 H 10.813338 5.063479 13.266408 3.409743 10.868206 48 H 9.482080 5.903369 11.275037 3.410097 8.838013 26 27 28 29 30 26 C 0.000000 27 C 2.414643 0.000000 28 C 1.385631 2.789885 0.000000 29 C 2.789653 1.387263 2.427099 0.000000 30 C 2.415093 2.415239 1.404432 1.402822 0.000000 31 C 3.720599 3.721535 2.454637 2.454045 1.428015 32 H 6.809982 6.169261 8.083864 7.550550 8.415404 33 H 5.794660 5.007711 6.900292 6.252284 7.104690 34 H 7.125894 6.556216 8.348628 7.867167 8.683776 35 H 6.292710 4.777839 7.243270 5.968147 7.110543 36 H 7.718771 6.438919 8.790742 7.686349 8.783706 37 H 6.508982 5.587222 7.615254 6.840808 7.766993 38 H 7.031562 5.358230 7.896760 6.445065 7.647431 39 H 8.925946 7.166574 9.831521 8.259606 9.541207 40 H 11.184625 10.314532 12.434075 11.655023 12.657340 41 H 11.309020 9.616855 12.264916 10.717395 12.002194 42 H 9.235587 8.570311 10.355773 9.765822 10.604262 43 H 2.916185 4.322222 4.250205 5.320293 5.297397 44 H 9.684382 8.209527 10.402343 9.039427 10.111838 45 H 1.082571 3.403035 2.127765 3.872088 3.388210 46 H 3.393983 1.081504 3.871378 2.141986 3.395777 47 H 2.144517 3.872594 1.082714 3.408701 2.159447 48 H 3.872490 2.146340 3.408846 1.082838 2.157734 31 32 33 34 35 31 C 0.000000 32 H 9.816841 0.000000 33 H 8.422573 3.260235 0.000000 34 H 10.045273 2.640687 1.772004 0.000000 35 H 8.354509 3.058994 4.292908 4.782354 0.000000 36 H 10.068119 2.489569 4.736482 4.558634 1.773227 37 H 9.078563 2.465488 4.860837 4.902661 1.770999 38 H 8.818327 4.056003 2.613531 3.477206 3.517898 39 H 10.700049 4.331839 4.559221 4.597045 3.579993 40 H 14.021228 4.505109 6.170325 4.677636 6.448430 41 H 13.160922 5.809620 6.624314 6.130644 5.567807 42 H 11.876778 4.962242 3.584960 2.552743 6.890999 43 H 6.630000 5.139908 4.700987 5.417045 5.969026 44 H 11.093581 7.042808 4.768475 5.204396 7.215491 45 H 4.580439 6.832189 5.988657 7.137354 6.746253 46 H 4.593349 5.622134 4.526070 6.062453 3.936945 47 H 2.678431 8.952410 7.783305 9.181037 8.255702 48 H 2.677582 8.084629 6.741464 8.392194 6.188029 36 37 38 39 40 36 H 0.000000 37 H 1.768280 0.000000 38 H 4.029950 4.840973 0.000000 39 H 3.206806 4.741714 2.457710 0.000000 40 H 4.941452 6.142014 6.105220 4.947687 0.000000 41 H 4.541395 6.303578 4.811710 2.486027 4.298600 42 H 6.473865 7.226793 4.536227 5.382908 4.773730 43 H 6.825501 5.588943 6.714351 8.408220 9.352838 44 H 7.392783 8.422638 3.722566 4.799489 7.305836 45 H 8.012424 6.709088 7.547037 9.413566 11.204212 46 H 5.632014 4.998163 4.453183 6.161033 9.581178 47 H 9.765770 8.518895 8.923480 10.883176 13.324377 48 H 7.944226 7.261872 6.533830 8.246499 12.010461 41 42 43 44 45 41 H 0.000000 42 H 6.284966 0.000000 43 H 10.519296 7.631487 0.000000 44 H 5.998504 4.172276 9.313318 0.000000 45 H 11.727506 9.270993 2.255556 10.150039 0.000000 46 H 8.612131 8.029287 4.802078 7.465875 4.298444 47 H 13.308720 11.162253 4.693798 11.326142 2.447347 48 H 10.679114 10.174035 6.339822 9.013831 4.954905 46 47 48 46 H 0.000000 47 H 4.954088 0.000000 48 H 2.469859 4.304455 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): 0.2703151 0.0616464 0.0586343 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 3073.2676402879 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.99D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-97453.chk" B after Tr= -0.000111 -0.000196 0.000286 Rot= 1.000000 -0.000032 -0.000011 0.000018 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= 42661323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 1639 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 1651 1446. Error on total polarization charges = 0.02223 SCF Done: E(RB3LYP) = -1795.82538340 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 -0.000011968 0.000034990 0.000027925 2 9 -0.000038821 -0.000006363 0.000010553 3 9 0.000093168 0.000019738 0.000019642 4 8 0.000133382 -0.000010888 0.000039520 5 7 -0.000093602 -0.000086737 -0.000149630 6 7 -0.000085463 0.000036588 0.000014290 7 7 0.000093973 0.000067362 0.000066277 8 7 0.000044296 -0.000067936 0.000016458 9 7 0.000017064 0.000021486 0.000010437 10 6 -0.000026070 0.000080600 -0.000047898 11 6 0.000021964 -0.000116252 0.000025297 12 6 0.000051427 0.000033166 0.000065618 13 6 -0.000046134 -0.000044458 -0.000007877 14 6 0.000003296 -0.000036284 -0.000053688 15 6 -0.000006257 -0.000029872 -0.000003288 16 6 -0.000093153 -0.000012416 -0.000003468 17 6 -0.000062057 0.000007400 -0.000043893 18 6 -0.000020744 -0.000021868 0.000045328 19 6 0.000107539 0.000000366 0.000086827 20 6 0.000050156 0.000007439 0.000017282 21 6 -0.000007039 0.000098627 0.000143953 22 6 0.000052385 -0.000018471 -0.000035870 23 6 -0.000134721 -0.000010326 -0.000078624 24 6 0.000051174 -0.000009182 0.000050542 25 6 -0.000067096 -0.000009802 -0.000029794 26 6 0.000033336 0.000002833 0.000038461 27 6 0.000045970 0.000052142 -0.000167170 28 6 0.000000928 -0.000030794 0.000078434 29 6 -0.000043952 0.000000052 -0.000028787 30 6 -0.000014161 0.000022809 -0.000020327 31 6 -0.000070247 -0.000045829 -0.000010262 32 1 0.000044251 0.000036163 -0.000027474 33 1 0.000000824 -0.000006092 0.000012868 34 1 -0.000002320 0.000031665 -0.000036613 35 1 -0.000002234 -0.000009036 -0.000002705 36 1 0.000025794 -0.000003126 0.000006133 37 1 -0.000017455 0.000016996 0.000003622 38 1 -0.000039007 0.000021046 -0.000033184 39 1 -0.000014692 0.000005169 0.000018015 40 1 -0.000018226 -0.000004229 0.000000787 41 1 -0.000017764 -0.000000852 -0.000013886 42 1 0.000003737 0.000000444 -0.000007246 43 1 0.000020355 -0.000013676 -0.000002294 44 1 0.000006972 -0.000016410 -0.000000754 45 1 0.000005385 0.000008059 -0.000002051 46 1 0.000038990 0.000002791 0.000013457 47 1 -0.000000858 -0.000006588 0.000017228 48 1 -0.000012322 0.000009556 -0.000022171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167170 RMS 0.000047634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174349 RMS 0.000031841 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= -2.57D-06 DEPred=-2.77D-06 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 6.2997D-01 4.2281D-02 Trust test= 9.29D-01 RLast= 1.41D-02 DXMaxT set to 3.75D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00249 0.00283 0.00438 0.00637 0.00745 Eigenvalues --- 0.00878 0.01068 0.01197 0.01476 0.01496 Eigenvalues --- 0.01598 0.01646 0.01696 0.01736 0.01753 Eigenvalues --- 0.01939 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02138 0.02147 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02238 0.02279 Eigenvalues --- 0.02284 0.02287 0.02355 0.02458 0.02475 Eigenvalues --- 0.02515 0.02908 0.03608 0.04030 0.04752 Eigenvalues --- 0.04868 0.05277 0.05478 0.05563 0.05635 Eigenvalues --- 0.05866 0.06840 0.07687 0.09430 0.12912 Eigenvalues --- 0.14991 0.15915 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16009 0.16025 0.16037 0.16090 0.16866 Eigenvalues --- 0.17255 0.18633 0.19214 0.21933 0.22216 Eigenvalues --- 0.22621 0.23048 0.23155 0.23635 0.23930 Eigenvalues --- 0.24084 0.24449 0.24658 0.24946 0.24975 Eigenvalues --- 0.25000 0.25000 0.25010 0.25218 0.25435 Eigenvalues --- 0.26345 0.26926 0.27810 0.28508 0.29245 Eigenvalues --- 0.30520 0.30949 0.31988 0.32366 0.34569 Eigenvalues --- 0.34676 0.34762 0.34851 0.35011 0.35183 Eigenvalues --- 0.35376 0.35585 0.35631 0.35637 0.35722 Eigenvalues --- 0.35788 0.35802 0.35919 0.36086 0.36215 Eigenvalues --- 0.36259 0.38056 0.40968 0.41428 0.41870 Eigenvalues --- 0.42195 0.42683 0.43386 0.45002 0.45493 Eigenvalues --- 0.46024 0.46446 0.46777 0.47107 0.47461 Eigenvalues --- 0.47658 0.48091 0.48335 0.49167 0.50739 Eigenvalues --- 0.51125 0.52720 0.53336 0.54019 0.58777 Eigenvalues --- 0.61225 0.65276 1.30011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.00336542D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34777 0.00600 -0.17220 -0.12234 -0.00919 RFO-DIIS coefs: -0.01138 -0.03866 Iteration 1 RMS(Cart)= 0.00258977 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33008 0.00003 -0.00080 0.00049 -0.00031 3.32977 R2 3.25312 0.00003 -0.00016 0.00024 0.00009 3.25320 R3 2.57898 -0.00000 -0.00030 0.00017 -0.00014 2.57885 R4 2.56485 -0.00010 0.00079 -0.00063 0.00016 2.56501 R5 2.68184 0.00004 0.00046 -0.00020 0.00027 2.68210 R6 1.84166 0.00003 0.00009 -0.00001 0.00008 1.84174 R7 2.57251 -0.00001 0.00015 -0.00009 0.00006 2.57257 R8 2.75878 -0.00000 0.00034 -0.00026 0.00008 2.75886 R9 2.54188 0.00006 -0.00045 0.00038 -0.00007 2.54182 R10 2.45215 -0.00001 0.00028 -0.00021 0.00007 2.45222 R11 2.61372 0.00005 -0.00014 0.00013 -0.00002 2.61370 R12 2.50169 -0.00000 -0.00001 0.00001 0.00000 2.50169 R13 2.50661 -0.00005 0.00036 -0.00034 0.00002 2.50663 R14 2.56645 0.00001 -0.00007 0.00002 -0.00005 2.56640 R15 2.18648 0.00002 -0.00001 -0.00001 -0.00002 2.18646 R16 2.97112 0.00011 -0.00062 0.00079 0.00017 2.97129 R17 2.93623 0.00008 -0.00019 0.00027 0.00008 2.93631 R18 2.91705 0.00017 -0.00047 0.00089 0.00042 2.91747 R19 2.90842 0.00005 -0.00015 0.00028 0.00013 2.90855 R20 2.85802 0.00001 0.00010 -0.00001 0.00008 2.85810 R21 2.06215 -0.00006 0.00015 -0.00021 -0.00006 2.06208 R22 2.06019 0.00000 -0.00001 0.00003 0.00002 2.06021 R23 2.05532 -0.00004 0.00009 -0.00016 -0.00008 2.05524 R24 2.63740 0.00009 0.00008 0.00018 0.00026 2.63766 R25 2.64391 0.00005 -0.00027 0.00023 -0.00005 2.64386 R26 2.05830 -0.00000 -0.00002 -0.00001 -0.00003 2.05827 R27 2.06247 -0.00003 0.00008 -0.00012 -0.00004 2.06244 R28 2.06348 -0.00002 0.00003 -0.00007 -0.00003 2.06345 R29 2.61760 -0.00006 0.00011 -0.00017 -0.00006 2.61755 R30 2.63258 -0.00003 0.00024 -0.00016 0.00007 2.63265 R31 2.04324 -0.00002 0.00004 -0.00006 -0.00003 2.04322 R32 2.59428 -0.00003 0.00014 -0.00013 0.00001 2.59429 R33 2.78520 0.00006 -0.00010 0.00022 0.00013 2.78533 R34 2.61642 0.00006 -0.00017 0.00020 0.00004 2.61646 R35 2.04415 0.00001 -0.00004 0.00005 0.00001 2.04417 R36 2.61482 -0.00001 -0.00021 0.00008 -0.00014 2.61468 R37 2.04509 0.00002 -0.00008 0.00009 0.00001 2.04510 R38 2.03887 -0.00001 0.00004 -0.00003 0.00001 2.03888 R39 2.03745 0.00001 -0.00003 0.00005 0.00002 2.03747 R40 2.65620 0.00002 0.00002 0.00000 0.00002 2.65622 R41 2.65421 0.00014 -0.00024 0.00040 0.00016 2.65438 R42 2.03960 -0.00001 0.00004 -0.00004 0.00000 2.03960 R43 2.61846 -0.00006 0.00003 -0.00014 -0.00011 2.61835 R44 2.04576 -0.00000 0.00002 0.00001 0.00003 2.04579 R45 2.62155 -0.00007 0.00014 -0.00021 -0.00006 2.62148 R46 2.04375 -0.00004 0.00006 -0.00013 -0.00007 2.04367 R47 2.65399 0.00008 -0.00008 0.00018 0.00011 2.65410 R48 2.04603 0.00001 -0.00001 0.00004 0.00003 2.04606 R49 2.65095 0.00002 -0.00006 0.00005 -0.00001 2.65094 R50 2.04627 0.00002 -0.00004 0.00009 0.00005 2.04632 R51 2.69856 -0.00005 0.00007 -0.00012 -0.00005 2.69851 A1 1.55922 0.00001 0.00018 -0.00007 0.00010 1.55933 A2 1.88900 0.00002 -0.00059 0.00035 -0.00024 1.88877 A3 2.10517 0.00003 0.00037 -0.00019 0.00018 2.10535 A4 1.90570 0.00002 -0.00004 0.00019 0.00015 1.90586 A5 2.27231 -0.00005 -0.00033 -0.00001 -0.00034 2.27197 A6 1.96512 0.00001 -0.00016 0.00020 0.00003 1.96516 A7 1.79811 -0.00002 0.00014 -0.00021 -0.00007 1.79804 A8 1.79867 0.00003 0.00001 0.00015 0.00016 1.79883 A9 1.87147 -0.00002 0.00002 -0.00033 -0.00031 1.87116 A10 1.90236 -0.00000 -0.00015 -0.00037 -0.00052 1.90183 A11 1.92469 0.00002 -0.00014 0.00042 0.00029 1.92498 A12 1.92221 -0.00002 0.00051 -0.00049 0.00002 1.92224 A13 1.90847 0.00001 -0.00011 0.00031 0.00020 1.90867 A14 1.93366 0.00001 -0.00012 0.00042 0.00030 1.93396 A15 1.94960 0.00004 -0.00010 0.00034 0.00024 1.94983 A16 1.98277 -0.00003 0.00015 -0.00030 -0.00015 1.98262 A17 1.85349 -0.00001 0.00016 -0.00012 0.00004 1.85353 A18 1.92274 -0.00001 0.00029 -0.00020 0.00008 1.92282 A19 1.88723 -0.00000 -0.00038 0.00037 -0.00001 1.88722 A20 1.86218 0.00001 -0.00015 -0.00007 -0.00022 1.86196 A21 1.96103 0.00008 -0.00006 0.00016 0.00010 1.96113 A22 1.88581 -0.00001 0.00001 0.00011 0.00012 1.88593 A23 1.87224 -0.00005 -0.00010 -0.00021 -0.00031 1.87193 A24 1.89732 -0.00003 0.00022 -0.00022 -0.00001 1.89731 A25 1.94497 -0.00001 -0.00001 0.00010 0.00009 1.94506 A26 1.90082 0.00001 -0.00005 0.00006 0.00001 1.90083 A27 2.15115 0.00006 -0.00063 0.00060 -0.00004 2.15111 A28 2.10925 -0.00002 0.00036 -0.00029 0.00007 2.10932 A29 2.02275 -0.00005 0.00027 -0.00031 -0.00003 2.02272 A30 1.93433 0.00002 0.00009 -0.00001 0.00008 1.93441 A31 1.93254 0.00001 -0.00014 0.00016 0.00002 1.93256 A32 1.91386 -0.00002 0.00012 -0.00018 -0.00005 1.91381 A33 1.89918 -0.00001 -0.00010 0.00009 -0.00001 1.89917 A34 1.89499 0.00000 -0.00003 0.00005 0.00002 1.89500 A35 1.88793 -0.00000 0.00006 -0.00011 -0.00005 1.88787 A36 1.97712 -0.00002 0.00010 -0.00013 -0.00002 1.97710 A37 2.10056 0.00006 -0.00012 0.00032 0.00021 2.10077 A38 2.20481 -0.00004 0.00003 -0.00020 -0.00017 2.20464 A39 2.08499 0.00005 -0.00014 0.00028 0.00014 2.08513 A40 2.03281 -0.00006 0.00032 -0.00042 -0.00010 2.03271 A41 2.16539 0.00001 -0.00018 0.00014 -0.00004 2.16535 A42 2.13600 0.00003 -0.00011 0.00016 0.00006 2.13605 A43 2.06482 -0.00001 0.00030 -0.00029 0.00001 2.06482 A44 2.08234 -0.00001 -0.00019 0.00013 -0.00006 2.08227 A45 1.99655 -0.00000 0.00004 -0.00004 -0.00000 1.99655 A46 2.08281 0.00008 -0.00012 0.00033 0.00020 2.08302 A47 2.20381 -0.00008 0.00009 -0.00029 -0.00020 2.20362 A48 2.04271 0.00001 -0.00018 0.00015 -0.00003 2.04268 A49 2.11278 0.00001 -0.00000 0.00009 0.00009 2.11287 A50 2.12769 -0.00002 0.00018 -0.00023 -0.00005 2.12764 A51 2.06372 0.00000 -0.00021 0.00013 -0.00008 2.06364 A52 2.11851 0.00001 -0.00012 0.00016 0.00004 2.11855 A53 2.10095 -0.00001 0.00034 -0.00029 0.00005 2.10100 A54 1.92595 -0.00004 0.00004 -0.00023 -0.00019 1.92576 A55 2.14707 0.00002 0.00004 0.00011 0.00015 2.14722 A56 2.21015 0.00002 -0.00008 0.00012 0.00004 2.21019 A57 1.92670 -0.00000 -0.00016 0.00005 -0.00010 1.92660 A58 2.10216 0.00001 0.00002 0.00011 0.00013 2.10229 A59 2.25431 -0.00001 0.00014 -0.00016 -0.00003 2.25429 A60 2.06542 0.00001 -0.00027 0.00017 -0.00010 2.06532 A61 2.08196 0.00000 -0.00014 0.00011 -0.00004 2.08193 A62 2.13580 -0.00001 0.00041 -0.00028 0.00014 2.13593 A63 2.12125 -0.00010 0.00019 -0.00043 -0.00024 2.12101 A64 2.09430 0.00007 -0.00006 0.00024 0.00018 2.09449 A65 2.06763 0.00003 -0.00013 0.00019 0.00006 2.06769 A66 1.99633 -0.00000 -0.00016 0.00010 -0.00006 1.99627 A67 2.12717 -0.00002 0.00014 -0.00018 -0.00004 2.12713 A68 2.15968 0.00002 0.00001 0.00008 0.00010 2.15978 A69 2.11248 -0.00002 0.00006 -0.00010 -0.00004 2.11244 A70 2.10098 0.00001 -0.00001 0.00006 0.00004 2.10102 A71 2.06971 0.00000 -0.00005 0.00004 -0.00000 2.06970 A72 2.11205 -0.00001 0.00007 -0.00010 -0.00003 2.11202 A73 2.07919 0.00002 0.00008 -0.00001 0.00006 2.07925 A74 2.09194 -0.00001 -0.00015 0.00011 -0.00004 2.09191 A75 2.09269 -0.00002 0.00009 -0.00012 -0.00002 2.09266 A76 2.09689 -0.00001 -0.00003 -0.00001 -0.00004 2.09684 A77 2.09360 0.00003 -0.00006 0.00013 0.00007 2.09367 A78 2.09288 -0.00004 0.00009 -0.00015 -0.00007 2.09281 A79 2.09730 0.00001 -0.00007 0.00004 -0.00003 2.09727 A80 2.09300 0.00003 -0.00002 0.00011 0.00009 2.09310 A81 2.08863 0.00006 -0.00018 0.00028 0.00010 2.08873 A82 2.09671 -0.00003 0.00013 -0.00016 -0.00003 2.09668 A83 2.09784 -0.00004 0.00005 -0.00012 -0.00007 2.09778 A84 3.14163 -0.00003 0.00012 -0.00146 -0.00134 3.14029 A85 3.14160 -0.00003 0.00015 -0.00148 -0.00133 3.14027 D1 0.00941 -0.00003 0.00008 -0.00090 -0.00082 0.00859 D2 3.11353 -0.00002 0.00050 -0.00105 -0.00055 3.11298 D3 -0.00616 0.00002 0.00009 0.00059 0.00069 -0.00548 D4 3.13147 0.00002 0.00002 0.00068 0.00070 3.13217 D5 -2.77163 -0.00001 -0.00419 0.00046 -0.00373 -2.77536 D6 -0.69115 -0.00005 -0.00366 -0.00051 -0.00417 -0.69532 D7 1.43517 -0.00002 -0.00399 0.00004 -0.00395 1.43122 D8 3.13988 -0.00002 0.00062 0.00009 0.00072 3.14060 D9 -0.00222 -0.00005 -0.00019 -0.00093 -0.00112 -0.00335 D10 -1.00922 -0.00001 0.00248 -0.00074 0.00174 -1.00748 D11 1.08380 -0.00000 0.00272 -0.00084 0.00188 1.08568 D12 3.13063 -0.00002 0.00261 -0.00082 0.00179 3.13241 D13 2.13301 0.00003 0.00349 0.00053 0.00402 2.13703 D14 -2.05716 0.00004 0.00373 0.00042 0.00415 -2.05300 D15 -0.01033 0.00002 0.00362 0.00045 0.00406 -0.00627 D16 -0.00136 0.00005 0.00028 0.00060 0.00088 -0.00048 D17 -3.13720 0.00002 -0.00044 0.00080 0.00036 -3.13684 D18 3.13965 0.00001 -0.00064 -0.00056 -0.00120 3.13846 D19 0.00381 -0.00002 -0.00136 -0.00035 -0.00171 0.00210 D20 -0.00988 0.00002 -0.00022 0.00093 0.00071 -0.00917 D21 -3.11134 0.00002 -0.00067 0.00108 0.00041 -3.11093 D22 0.00508 -0.00001 0.00030 -0.00047 -0.00016 0.00491 D23 -3.13369 -0.00001 0.00007 -0.00059 -0.00052 -3.13421 D24 0.00517 0.00005 0.00005 0.00099 0.00104 0.00620 D25 -3.13929 0.00002 0.00003 0.00040 0.00043 -3.13887 D26 0.00421 -0.00002 -0.00023 0.00001 -0.00022 0.00399 D27 3.13979 0.00001 0.00052 -0.00021 0.00031 3.14011 D28 -0.00598 -0.00002 0.00011 -0.00065 -0.00054 -0.00652 D29 3.13854 0.00001 0.00013 -0.00005 0.00008 3.13862 D30 -0.92037 -0.00002 -0.00064 -0.00001 -0.00066 -0.92103 D31 1.26772 -0.00002 -0.00023 -0.00025 -0.00047 1.26724 D32 -2.97410 -0.00003 -0.00022 -0.00057 -0.00080 -2.97490 D33 -2.98804 0.00001 -0.00076 0.00089 0.00014 -2.98790 D34 -0.79995 0.00001 -0.00034 0.00066 0.00032 -0.79963 D35 1.24142 -0.00000 -0.00034 0.00033 -0.00000 1.24141 D36 1.16644 0.00000 -0.00086 0.00048 -0.00038 1.16606 D37 -2.92866 0.00000 -0.00044 0.00024 -0.00020 -2.92886 D38 -0.88729 -0.00001 -0.00044 -0.00008 -0.00052 -0.88781 D39 1.13928 0.00004 0.00038 0.00069 0.00107 1.14035 D40 -0.94705 0.00002 0.00026 0.00060 0.00086 -0.94619 D41 -3.04208 0.00003 0.00019 0.00060 0.00080 -3.04129 D42 -3.09530 -0.00000 0.00061 -0.00020 0.00040 -3.09490 D43 1.10155 -0.00002 0.00049 -0.00030 0.00019 1.10174 D44 -0.99348 -0.00002 0.00042 -0.00029 0.00013 -0.99336 D45 -0.98159 0.00001 0.00072 0.00014 0.00086 -0.98073 D46 -3.06792 -0.00001 0.00060 0.00005 0.00065 -3.06727 D47 1.12023 -0.00001 0.00054 0.00006 0.00059 1.12082 D48 -3.10480 -0.00000 -0.00003 0.00035 0.00032 -3.10448 D49 0.04714 -0.00001 0.00033 -0.00039 -0.00006 0.04709 D50 1.12469 0.00000 0.00010 0.00031 0.00041 1.12510 D51 -2.00655 -0.00000 0.00046 -0.00043 0.00003 -2.00652 D52 -0.99712 0.00002 -0.00038 0.00044 0.00005 -0.99706 D53 2.15482 0.00001 -0.00002 -0.00030 -0.00032 2.15450 D54 1.12827 -0.00000 0.00013 0.00055 0.00068 1.12895 D55 -0.98108 -0.00001 0.00029 0.00034 0.00063 -0.98045 D56 -3.06306 -0.00000 0.00023 0.00049 0.00072 -3.06234 D57 -1.09264 0.00001 -0.00020 0.00084 0.00064 -1.09200 D58 3.08119 -0.00000 -0.00005 0.00063 0.00059 3.08177 D59 0.99921 0.00001 -0.00011 0.00078 0.00067 0.99988 D60 -3.12156 0.00001 0.00004 0.00083 0.00086 -3.12070 D61 1.05227 -0.00000 0.00019 0.00062 0.00081 1.05308 D62 -1.02971 0.00001 0.00013 0.00077 0.00090 -1.02881 D63 1.92199 -0.00002 -0.00108 -0.00014 -0.00123 1.92076 D64 -1.26233 -0.00001 -0.00060 -0.00031 -0.00091 -1.26324 D65 -2.15885 0.00001 -0.00088 -0.00008 -0.00096 -2.15981 D66 0.94002 0.00001 -0.00040 -0.00025 -0.00065 0.93937 D67 -0.11431 0.00000 -0.00127 0.00021 -0.00106 -0.11536 D68 2.98456 0.00001 -0.00079 0.00004 -0.00074 2.98382 D69 0.00712 0.00000 -0.00014 -0.00004 -0.00017 0.00695 D70 -3.13510 -0.00000 -0.00003 -0.00015 -0.00018 -3.13528 D71 3.13884 0.00001 -0.00048 0.00067 0.00019 3.13902 D72 -0.00338 0.00001 -0.00038 0.00056 0.00018 -0.00320 D73 3.13516 0.00000 0.00001 0.00007 0.00008 3.13524 D74 0.00276 -0.00000 0.00005 0.00002 0.00007 0.00283 D75 0.00319 -0.00001 0.00035 -0.00062 -0.00027 0.00292 D76 -3.12922 -0.00001 0.00039 -0.00068 -0.00028 -3.12950 D77 -3.14062 -0.00000 0.00026 -0.00029 -0.00003 -3.14064 D78 0.00142 -0.00000 0.00013 -0.00015 -0.00002 0.00141 D79 0.00158 -0.00000 0.00016 -0.00018 -0.00002 0.00156 D80 -3.13956 0.00000 0.00003 -0.00004 -0.00001 -3.13957 D81 -0.00129 0.00000 -0.00012 0.00032 0.00020 -0.00109 D82 -3.14034 0.00000 -0.00012 0.00019 0.00007 -3.14027 D83 3.13103 0.00001 -0.00016 0.00037 0.00021 3.13124 D84 -0.00802 0.00000 -0.00016 0.00024 0.00008 -0.00794 D85 0.00217 -0.00001 -0.00024 -0.00022 -0.00046 0.00171 D86 -3.13503 -0.00001 -0.00016 -0.00031 -0.00047 -3.13550 D87 3.14070 -0.00001 0.00001 -0.00009 -0.00008 3.14062 D88 0.00351 -0.00000 0.00009 -0.00018 -0.00009 0.00341 D89 -3.03056 -0.00002 -0.00177 -0.00098 -0.00275 -3.03331 D90 0.11219 -0.00002 -0.00175 -0.00091 -0.00266 0.10953 D91 0.11423 -0.00002 -0.00203 -0.00112 -0.00315 0.11108 D92 -3.02620 -0.00002 -0.00201 -0.00105 -0.00306 -3.02926 D93 -3.14145 0.00000 0.00005 0.00005 0.00010 -3.14135 D94 0.00058 -0.00000 0.00010 -0.00017 -0.00006 0.00051 D95 -0.00031 -0.00000 0.00018 -0.00009 0.00009 -0.00022 D96 -3.14147 -0.00000 0.00023 -0.00031 -0.00008 -3.14154 D97 3.14132 -0.00000 -0.00006 -0.00013 -0.00019 3.14114 D98 -0.00070 0.00000 -0.00012 0.00009 -0.00002 -0.00073 D99 -0.00278 -0.00000 -0.00007 0.00000 -0.00006 -0.00285 D100 3.13837 0.00000 -0.00012 0.00022 0.00010 3.13848 D101 -3.13590 -0.00000 -0.00006 -0.00002 -0.00008 -3.13598 D102 0.01273 -0.00000 -0.00014 -0.00009 -0.00024 0.01249 D103 0.00455 -0.00000 -0.00008 -0.00009 -0.00017 0.00437 D104 -3.13001 -0.00000 -0.00017 -0.00016 -0.00033 -3.13034 D105 3.13695 0.00000 0.00005 0.00001 0.00007 3.13702 D106 -0.00314 0.00000 0.00007 -0.00007 0.00000 -0.00314 D107 -0.00351 0.00000 0.00007 0.00008 0.00016 -0.00336 D108 3.13957 0.00000 0.00009 -0.00000 0.00009 3.13967 D109 -0.00257 0.00000 0.00004 0.00005 0.00009 -0.00248 D110 -3.14038 -0.00000 -0.00003 -0.00001 -0.00003 -3.14041 D111 3.13211 0.00000 0.00012 0.00012 0.00024 3.13235 D112 -0.00570 0.00000 0.00006 0.00006 0.00012 -0.00558 D113 0.00052 -0.00000 -0.00002 -0.00003 -0.00005 0.00047 D114 -3.13991 0.00000 -0.00004 0.00002 -0.00003 -3.13993 D115 3.14061 0.00000 -0.00004 0.00005 0.00001 3.14062 D116 0.00018 0.00000 -0.00007 0.00010 0.00004 0.00022 D117 -0.00052 0.00000 0.00002 0.00000 0.00002 -0.00050 D118 -3.14154 -0.00000 -0.00001 -0.00003 -0.00004 -3.14159 D119 3.13730 0.00000 0.00008 0.00006 0.00014 3.13744 D120 -0.00372 0.00000 0.00005 0.00002 0.00007 -0.00365 D121 0.00154 -0.00000 -0.00003 -0.00001 -0.00004 0.00150 D122 -3.14063 0.00000 0.00000 0.00002 0.00003 -3.14060 D123 -3.14122 -0.00000 -0.00000 -0.00006 -0.00006 -3.14128 D124 -0.00020 -0.00000 0.00003 -0.00002 0.00000 -0.00020 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.014134 0.001800 NO RMS Displacement 0.002589 0.001200 NO Predicted change in Energy=-9.949965D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750274 -1.698173 2.556478 2 9 0 -3.578147 -1.143920 1.753638 3 9 0 -7.062544 -1.207712 -1.388225 4 8 0 -0.922060 0.295186 -1.308684 5 7 0 -2.140096 2.083262 0.701144 6 7 0 1.561832 -1.011770 0.218475 7 7 0 -1.825212 2.805919 -0.408756 8 7 0 -3.451777 3.839641 0.760336 9 7 0 8.715827 0.919629 -1.610423 10 6 0 -1.589483 -0.203245 -0.159533 11 6 0 -0.888119 -1.553552 0.236704 12 6 0 -1.450807 0.829799 0.992843 13 6 0 -3.075786 -0.472913 -0.478416 14 6 0 -0.811947 -2.526425 -0.953535 15 6 0 0.483337 -1.367208 0.846512 16 6 0 -3.992011 -0.927518 0.471374 17 6 0 -3.579262 -0.279368 -1.769326 18 6 0 2.668440 -0.965610 1.046897 19 6 0 -5.326783 -1.181710 0.202308 20 6 0 -4.912504 -0.519812 -2.094121 21 6 0 -3.111271 2.718187 1.381515 22 6 0 2.414078 -1.306136 2.352280 23 6 0 -5.759169 -0.967188 -1.095402 24 6 0 3.973317 -0.569095 0.487839 25 6 0 -2.641436 3.845168 -0.329481 26 6 0 5.150186 -0.629801 1.254021 27 6 0 4.060728 -0.116345 -0.838954 28 6 0 6.370552 -0.248266 0.720221 29 6 0 5.277131 0.267164 -1.384564 30 6 0 6.443200 0.204779 -0.607205 31 6 0 7.698356 0.599210 -1.162326 32 1 0 -1.514250 -2.007333 1.006625 33 1 0 -0.393342 1.051582 1.138270 34 1 0 -1.861430 0.444851 1.923460 35 1 0 -0.177602 -2.124455 -1.742429 36 1 0 -1.806033 -2.714634 -1.362817 37 1 0 -0.393939 -3.479397 -0.622740 38 1 0 -1.097705 1.251730 -1.372142 39 1 0 -2.900284 0.061367 -2.538698 40 1 0 -5.995477 -1.531693 0.977222 41 1 0 -5.284478 -0.365748 -3.098660 42 1 0 -3.527022 2.340781 2.302817 43 1 0 3.091575 -1.345482 3.190089 44 1 0 -2.646310 4.624350 -1.076318 45 1 0 5.120076 -0.983862 2.276631 46 1 0 3.162159 -0.067057 -1.438714 47 1 0 7.268296 -0.301922 1.323116 48 1 0 5.328525 0.615560 -2.408564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437001 0.000000 3 F 8.765921 4.692164 0.000000 4 O 4.659363 4.301586 6.322229 0.000000 5 N 5.108401 3.686520 6.279049 2.953005 0.000000 6 N 2.568275 5.365964 8.774950 3.195320 4.849378 7 N 5.976001 4.832179 6.670700 2.815907 1.361346 8 N 7.179886 5.083158 6.567322 4.821149 2.192916 9 N 9.363012 12.911891 15.922687 9.662807 11.160128 10 C 3.884069 2.915455 5.698512 1.419308 2.504407 11 C 2.843695 3.115307 6.394023 2.409815 3.874219 12 C 3.698697 2.999991 6.427482 2.421242 1.459923 13 C 5.034936 2.384257 4.154747 2.432665 2.966632 14 C 3.930233 4.109984 6.402962 2.846005 5.074559 15 C 1.762038 4.167539 7.871456 3.063261 4.336966 16 C 5.237445 1.364666 3.600666 3.753426 3.542199 17 C 6.282553 3.627495 3.624957 2.757359 3.708967 18 C 2.548499 6.288968 10.033967 4.475495 5.704138 19 C 6.537544 2.337901 2.354430 4.885275 4.589537 20 C 7.421837 4.120105 2.365199 4.147865 4.719718 21 C 5.983002 3.907982 6.220668 4.230928 1.345071 22 C 1.721520 6.024238 10.188593 5.205450 5.912256 23 C 7.499561 3.592370 1.357345 5.003669 5.062658 24 C 3.992755 7.678364 11.212389 5.285753 6.667407 25 C 7.110633 5.487058 6.796965 4.064169 2.101867 26 C 4.711373 8.757723 12.508646 6.655466 7.798371 27 C 4.999025 8.132026 11.190173 5.021770 6.757247 28 C 6.087824 10.042248 13.631367 7.589070 8.824258 29 C 6.315600 9.500285 12.427504 6.199718 7.916037 30 C 6.785243 10.383638 13.601847 7.399141 8.883324 31 C 8.208734 11.777133 14.872800 8.627017 10.122750 32 H 2.761466 2.358639 6.095759 3.318575 4.149453 33 H 3.298535 3.916872 7.481032 2.615198 2.075233 34 H 3.437188 2.345239 6.383558 3.369210 2.063033 35 H 4.418515 4.974700 6.954733 2.568465 5.246648 36 H 4.788400 3.914054 5.468306 3.137412 5.233673 37 H 3.819609 4.608775 7.086383 3.872584 5.978704 38 H 5.248906 4.654270 6.452009 0.974605 2.465064 39 H 6.510252 4.509585 4.500951 2.341149 3.893908 40 H 6.930146 2.568399 2.615136 5.856827 5.292266 41 H 8.377004 5.202107 2.606916 4.761464 5.506659 42 H 5.888357 3.528080 6.222178 4.900329 2.134300 43 H 2.451029 6.825629 11.139393 6.248201 6.732126 44 H 8.044147 6.492296 7.322115 4.665694 3.142094 45 H 4.436634 8.715401 12.723895 7.141278 8.037382 46 H 4.943611 7.535414 10.288255 4.102312 6.108745 47 H 6.779034 10.887590 14.613172 8.623505 9.725934 48 H 7.139005 9.987417 12.565987 6.354698 8.222210 6 7 8 9 10 6 N 0.000000 7 N 5.142006 0.000000 8 N 6.997577 2.254124 0.000000 9 N 7.632484 10.775694 12.735681 0.000000 10 C 3.275269 3.028654 4.545243 10.467347 0.000000 11 C 2.509207 4.505524 5.994420 10.087828 1.572338 12 C 3.614833 2.451470 3.621753 10.495023 1.553829 13 C 4.720543 3.509918 4.502666 11.927395 1.543860 14 C 3.050019 5.455032 7.101609 10.153092 2.575299 15 C 1.297659 4.931540 6.527161 8.890447 2.581380 16 C 5.560236 4.405473 4.806367 13.009034 2.587422 17 C 5.560451 3.800900 4.835461 12.354435 2.560556 18 C 1.383110 6.044523 7.786502 6.869233 4.490722 19 C 6.890730 5.341871 5.388971 14.314207 3.880172 20 C 6.892543 4.840693 5.411698 13.712672 3.858149 21 C 6.091234 2.206063 1.326449 12.331534 3.636679 22 C 2.316484 6.519501 7.963766 7.769755 4.853254 23 C 7.438099 5.493981 5.645655 14.606534 4.341168 24 C 2.466531 6.768865 8.639631 5.395406 5.612279 25 C 6.446516 1.323838 1.358081 11.797755 4.186304 26 C 3.754269 7.951425 9.706359 4.829034 6.899509 27 C 2.857345 6.585513 8.639751 4.830979 5.691577 28 C 4.894739 8.818910 10.639114 3.506593 8.008630 29 C 4.243684 7.605310 9.672488 3.507329 6.990878 30 C 5.097988 8.670175 10.629815 2.585013 8.055488 31 C 6.492980 9.804885 11.769558 1.157025 9.376219 32 H 3.327853 5.026668 6.164558 10.957669 2.149492 33 H 2.987667 2.742487 4.155735 9.515760 2.165557 34 H 4.092364 3.318913 3.925133 11.162083 2.198374 35 H 2.847603 5.366739 7.249448 9.400901 2.861820 36 H 4.091791 5.602419 7.083416 11.134573 2.793181 37 H 3.259121 6.449769 8.051807 10.164388 3.518104 38 H 3.837530 1.967963 4.097121 9.822040 1.956840 39 H 5.353887 3.636619 5.046100 11.684705 2.729220 40 H 7.613077 6.174700 5.947158 15.136953 4.740229 41 H 7.634966 5.409397 5.994659 14.137736 4.724179 42 H 6.440536 3.234987 2.152090 12.931375 4.035999 43 H 3.358864 7.372965 8.695094 7.733554 5.868303 44 H 7.151978 2.103933 2.153565 11.962791 5.026237 45 H 4.110703 8.355283 9.951985 5.626891 7.180699 46 H 2.489940 5.847107 7.990135 5.643249 4.922698 47 H 5.855582 9.764729 11.506052 3.491875 8.981550 48 H 4.872116 7.744214 9.875745 3.493322 7.320343 11 12 13 14 15 11 C 0.000000 12 C 2.562953 0.000000 13 C 2.542650 2.549945 0.000000 14 C 1.539140 3.932019 3.093156 0.000000 15 C 1.512442 2.930728 3.901610 2.502342 0.000000 16 C 3.175080 3.133338 1.395791 3.834015 4.512515 17 C 3.590258 3.659255 1.399070 3.656885 4.952849 18 C 3.694753 4.493842 5.963679 4.307083 2.230719 19 C 4.454345 4.437826 2.456169 4.850565 5.848667 20 C 4.764141 4.830542 2.446678 4.705529 6.203266 21 C 4.949824 2.544448 3.693741 6.184279 5.467896 22 C 3.929552 4.620349 6.232632 4.777526 2.449250 23 C 5.083843 5.113894 2.797413 5.189060 6.549804 24 C 4.966465 5.624327 7.115669 5.367257 3.597998 25 C 5.704461 3.501227 4.342426 6.658354 6.189995 26 C 6.192687 6.765483 8.407887 6.634570 4.742289 27 C 5.264379 5.884530 7.154506 5.437332 4.147672 28 C 7.390931 7.900013 9.524731 7.718793 5.993937 29 C 6.629768 7.157777 8.434456 6.713181 5.534377 30 C 7.586313 8.078747 9.543948 7.759934 6.332803 31 C 8.962099 9.402400 10.848932 9.068542 7.743302 32 H 1.091208 2.837874 2.645409 2.145906 2.103746 33 H 2.800777 1.090215 3.483283 4.165695 2.589254 34 H 2.790358 1.087586 2.843582 4.266966 3.152983 35 H 2.178929 4.222604 3.567183 1.089187 2.777208 36 H 2.179254 4.270635 2.723922 1.091394 3.455128 37 H 2.166041 4.721891 4.031387 1.091930 2.718393 38 H 3.240667 2.428140 2.772354 3.812001 3.779016 39 H 3.789410 3.894002 2.135654 3.683824 4.994934 40 H 5.160809 5.121612 3.429941 5.620169 6.482220 41 H 5.644778 5.732954 3.428628 5.410510 7.059391 42 H 5.137943 2.882666 3.981926 6.454854 5.652697 43 H 4.960216 5.494813 7.228807 5.813926 3.506527 44 H 6.556046 4.484336 5.150148 7.383329 7.027854 45 H 6.370577 6.936424 8.661611 6.928374 4.867395 46 H 4.628330 5.291151 6.324464 4.698660 3.753497 47 H 8.323098 8.798445 10.501180 8.684577 6.884595 48 H 7.095714 7.587807 8.691530 7.049438 6.164636 16 17 18 19 20 16 C 0.000000 17 C 2.368796 0.000000 18 C 6.685378 6.887366 0.000000 19 C 1.385145 2.784850 8.042613 0.000000 20 C 2.755956 1.393140 8.217995 2.425556 0.000000 21 C 3.859433 4.374032 6.862025 4.637696 5.080268 22 C 6.687236 7.345884 1.372838 8.034848 8.606253 23 C 2.362035 2.383120 8.695633 1.384568 1.383627 24 C 7.973404 7.887977 1.473931 9.324628 9.253473 25 C 5.024336 4.468162 7.296081 5.723931 5.227308 26 C 9.180464 9.244819 2.512913 10.544078 10.605653 27 C 8.198875 7.698156 2.493221 9.504977 9.069571 28 C 10.387782 10.256589 3.785094 11.745944 11.631922 29 C 9.528313 8.881578 3.773195 10.819445 10.244582 30 C 10.551732 10.101221 4.284235 11.878980 11.475538 31 C 11.902292 11.328063 5.712214 13.216965 12.694654 32 H 2.755321 3.867304 4.310650 3.982962 4.834819 33 H 4.160769 4.513937 3.667687 5.495676 5.774119 34 H 2.920843 4.136679 4.824674 4.197230 5.136204 35 H 4.569825 3.869930 4.150086 5.584339 5.011773 36 H 3.366977 3.039755 5.374637 4.146704 3.873269 37 H 4.544809 4.658447 4.299416 5.503910 5.598351 38 H 4.065056 2.942812 4.995217 5.126951 4.267588 39 H 3.351163 1.081224 6.702377 3.866039 2.141133 40 H 2.152856 3.866515 8.682670 1.081726 3.410261 41 H 3.838125 2.163875 8.988570 3.400585 1.082220 42 H 3.775205 4.842546 7.133954 4.478751 5.425459 43 H 7.598901 8.380481 2.217345 8.934339 9.626520 44 H 5.918573 5.039555 8.000141 6.521515 5.712615 45 H 9.289362 9.620008 2.742826 10.652644 10.953149 46 H 7.454594 6.752861 2.688758 8.717657 8.113860 47 H 11.309789 11.279770 4.655690 12.675419 12.652939 48 H 9.876615 8.975422 4.638573 11.116764 10.308571 21 22 23 24 25 21 C 0.000000 22 C 6.904132 0.000000 23 C 5.169958 8.877126 0.000000 24 C 7.861060 2.539802 9.868455 0.000000 25 C 2.101984 7.699741 5.784951 7.994291 0.000000 26 C 8.914984 3.024878 11.164570 1.405610 9.123717 27 C 8.025124 3.782993 9.860024 1.404637 7.802061 28 C 9.957014 4.408673 12.285905 2.429747 9.953593 29 C 9.166460 4.963502 11.108877 2.430053 8.753229 30 C 10.077705 5.222570 12.268237 2.810396 9.790821 31 C 11.305274 6.626190 13.548544 4.238384 10.869277 32 H 5.002155 4.211202 4.849717 5.696582 6.107986 33 H 3.197479 3.861899 6.152789 4.702910 3.874576 34 H 2.650258 4.640022 5.128329 6.093715 4.152868 35 H 6.466577 4.914579 5.736881 4.962194 6.610847 36 H 6.224994 5.796132 4.330399 6.436548 6.693033 37 H 7.057690 4.632360 5.943088 5.364342 7.667236 38 H 3.713162 5.722466 5.170051 5.700017 3.193144 39 H 4.740388 7.350794 3.363666 7.536829 4.389168 40 H 5.152047 8.524217 2.161083 10.027110 6.470526 41 H 5.857086 9.479707 2.144785 9.930312 5.690856 42 H 1.078926 6.971307 5.241471 8.247218 3.158550 43 H 7.632801 1.078181 9.840945 2.946592 8.496920 44 H 3.144930 8.516659 6.399653 8.557915 1.079312 45 H 9.069811 2.726171 11.389857 2.164917 9.505389 46 H 7.420727 4.057903 8.973192 2.149797 7.086439 47 H 10.810175 5.062712 13.266749 3.409686 10.868865 48 H 9.487671 5.903605 11.276810 3.410154 8.847217 26 27 28 29 30 26 C 0.000000 27 C 2.414768 0.000000 28 C 1.385571 2.789932 0.000000 29 C 2.789766 1.387229 2.427212 0.000000 30 C 2.415072 2.415161 1.404488 1.402817 0.000000 31 C 3.720534 3.721415 2.454641 2.453971 1.427989 32 H 6.809809 6.169471 8.083715 7.550760 8.415396 33 H 5.794062 5.011209 6.900336 6.255739 7.106480 34 H 7.125010 6.558797 8.348276 7.869793 8.684974 35 H 6.292696 4.776213 7.243138 5.966742 7.109787 36 H 7.719026 6.437735 8.790823 7.685233 8.783153 37 H 6.509973 5.585779 7.615910 6.839454 7.766586 38 H 7.033707 5.363334 7.899547 6.450431 7.651567 39 H 8.925945 7.167733 9.831827 8.261022 9.542113 40 H 11.185518 10.316441 12.435108 11.656998 12.658848 41 H 11.309190 9.617762 12.265292 10.718502 12.002970 42 H 9.231374 8.572172 10.352282 9.767792 10.603586 43 H 2.915208 4.322410 4.249215 5.320220 5.296805 44 H 9.686172 8.216744 10.405467 9.047707 10.117898 45 H 1.082588 3.403186 2.127723 3.872220 3.388220 46 H 3.394077 1.081466 3.871386 2.141902 3.395664 47 H 2.144451 3.872658 1.082731 3.408831 2.159553 48 H 3.872630 2.146315 3.409005 1.082865 2.157808 31 32 33 34 35 31 C 0.000000 32 H 9.816849 0.000000 33 H 8.424545 3.260479 0.000000 34 H 10.046661 2.640894 1.771984 0.000000 35 H 8.353776 3.059027 4.293272 4.782819 0.000000 36 H 10.067531 2.489914 4.736615 4.559060 1.773191 37 H 9.078074 2.465137 4.861166 4.902692 1.770981 38 H 8.822726 4.056296 2.615025 3.477834 3.518853 39 H 10.701161 4.332427 4.559098 4.597514 3.581181 40 H 14.022820 4.506495 6.171156 4.678936 6.449461 41 H 13.161859 5.810576 6.624471 6.131560 5.568896 42 H 11.876422 4.963613 3.583036 2.551991 6.893545 43 H 6.629312 5.139959 4.701120 5.416816 5.968589 44 H 11.100507 7.042686 4.769164 5.204126 7.216966 45 H 4.580401 6.831887 5.986374 7.134940 6.746790 46 H 4.593189 5.622557 4.531422 6.066523 3.934352 47 H 2.678510 8.952190 7.782470 9.179868 8.255942 48 H 2.677587 8.084965 6.746104 8.395894 6.186182 36 37 38 39 40 36 H 0.000000 37 H 1.768216 0.000000 38 H 4.029127 4.841535 0.000000 39 H 3.207220 4.742328 2.455017 0.000000 40 H 4.942324 6.142529 6.103698 4.947702 0.000000 41 H 4.542026 6.304155 4.808968 2.486034 4.298577 42 H 6.477337 7.228386 4.537944 5.387837 4.779804 43 H 6.825694 5.589281 6.716363 8.408365 9.354462 44 H 7.392485 8.423160 3.722936 4.798320 7.302796 45 H 8.013248 6.711066 7.547994 9.413080 11.204646 46 H 5.630130 4.995569 4.459828 6.162765 9.583538 47 H 9.766210 8.520126 8.925706 10.883272 13.325151 48 H 7.942651 7.259782 6.540284 8.248477 12.012796 41 42 43 44 45 41 H 0.000000 42 H 6.292051 0.000000 43 H 10.519816 7.627687 0.000000 44 H 5.995905 4.172397 9.314744 0.000000 45 H 11.727343 9.264245 2.253883 10.149436 0.000000 46 H 8.613380 8.033796 4.802622 7.475222 4.298577 47 H 13.308956 11.157176 4.692505 11.328056 2.447260 48 H 10.680592 10.178124 6.339918 9.024593 4.955064 46 47 48 46 H 0.000000 47 H 4.954112 0.000000 48 H 2.469761 4.304640 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): 0.2703262 0.0616222 0.0586282 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 3073.1067229148 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.00D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-97453.chk" B after Tr= -0.000079 0.000104 0.000044 Rot= 1.000000 -0.000044 0.000011 0.000015 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42797187. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1282 579. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3572 233. Error on total polarization charges = 0.02223 SCF Done: E(RB3LYP) = -1795.82538437 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 0.000019397 -0.000048355 0.000080996 2 9 0.000014533 -0.000001224 0.000025743 3 9 0.000137398 0.000021627 0.000025693 4 8 0.000004505 -0.000036081 0.000028187 5 7 0.000050747 -0.000095584 -0.000101217 6 7 -0.000056087 -0.000016370 -0.000009337 7 7 -0.000026724 -0.000023650 0.000032879 8 7 -0.000040027 -0.000032223 0.000020617 9 7 0.000029784 -0.000003785 -0.000067172 10 6 0.000021109 0.000099126 -0.000109537 11 6 0.000007423 -0.000070461 0.000042384 12 6 0.000001905 0.000017300 0.000059495 13 6 -0.000003085 -0.000028068 0.000099286 14 6 -0.000000875 0.000004933 -0.000019186 15 6 0.000022738 0.000041796 -0.000077647 16 6 -0.000036636 0.000012177 -0.000064677 17 6 -0.000051403 -0.000006059 -0.000048252 18 6 0.000000839 -0.000024060 0.000027979 19 6 0.000098735 0.000002943 0.000050002 20 6 0.000094798 0.000027135 0.000007442 21 6 -0.000039894 0.000116685 0.000027288 22 6 0.000007646 0.000019626 -0.000034047 23 6 -0.000229720 -0.000028083 -0.000056339 24 6 0.000006921 0.000002052 0.000022055 25 6 0.000016905 0.000024244 0.000045673 26 6 0.000003111 -0.000000391 0.000032116 27 6 0.000022252 0.000015754 -0.000073987 28 6 0.000047964 -0.000013565 0.000035341 29 6 -0.000033818 -0.000002838 -0.000021116 30 6 -0.000021849 -0.000006148 -0.000065250 31 6 -0.000044205 0.000013389 0.000130417 32 1 -0.000000258 0.000029877 -0.000021510 33 1 -0.000004833 -0.000016445 -0.000001870 34 1 -0.000009516 0.000005865 -0.000002031 35 1 0.000002365 0.000000968 -0.000006688 36 1 0.000010817 0.000001211 0.000006960 37 1 -0.000006755 0.000010158 0.000008303 38 1 -0.000003277 -0.000004793 -0.000003606 39 1 -0.000007134 0.000000250 0.000002363 40 1 -0.000009666 -0.000001968 0.000000517 41 1 -0.000013684 0.000000267 -0.000008683 42 1 0.000010095 -0.000002240 -0.000011227 43 1 -0.000005943 -0.000006433 -0.000000545 44 1 0.000002020 -0.000011390 0.000005963 45 1 0.000011099 0.000013446 -0.000018372 46 1 0.000008914 0.000000987 0.000008110 47 1 -0.000004180 -0.000003415 -0.000000091 48 1 -0.000004449 0.000001813 -0.000003423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229720 RMS 0.000043558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141258 RMS 0.000021085 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= -9.64D-07 DEPred=-9.95D-07 R= 9.69D-01 Trust test= 9.69D-01 RLast= 1.33D-02 DXMaxT set to 3.75D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00220 0.00260 0.00298 0.00629 0.00740 Eigenvalues --- 0.00876 0.01053 0.01196 0.01446 0.01484 Eigenvalues --- 0.01609 0.01647 0.01700 0.01753 0.01925 Eigenvalues --- 0.02042 0.02052 0.02112 0.02118 0.02128 Eigenvalues --- 0.02142 0.02154 0.02156 0.02162 0.02186 Eigenvalues --- 0.02194 0.02213 0.02229 0.02245 0.02280 Eigenvalues --- 0.02284 0.02301 0.02361 0.02471 0.02479 Eigenvalues --- 0.02743 0.02908 0.03661 0.04546 0.04809 Eigenvalues --- 0.04965 0.05358 0.05483 0.05590 0.05641 Eigenvalues --- 0.05889 0.06966 0.07809 0.09444 0.12874 Eigenvalues --- 0.14924 0.15928 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16014 0.16024 0.16052 0.16086 0.16944 Eigenvalues --- 0.17449 0.18638 0.19298 0.21950 0.22242 Eigenvalues --- 0.22595 0.23094 0.23384 0.23648 0.24011 Eigenvalues --- 0.24111 0.24423 0.24639 0.24948 0.24966 Eigenvalues --- 0.25000 0.25007 0.25069 0.25135 0.25543 Eigenvalues --- 0.26213 0.26965 0.27826 0.28564 0.29795 Eigenvalues --- 0.30680 0.31208 0.31946 0.32597 0.34568 Eigenvalues --- 0.34683 0.34752 0.34836 0.35013 0.35202 Eigenvalues --- 0.35302 0.35623 0.35625 0.35638 0.35729 Eigenvalues --- 0.35782 0.35795 0.35844 0.36088 0.36219 Eigenvalues --- 0.36291 0.38222 0.40937 0.41412 0.42052 Eigenvalues --- 0.42645 0.42853 0.43793 0.45037 0.45382 Eigenvalues --- 0.46428 0.46630 0.46981 0.47108 0.47416 Eigenvalues --- 0.47661 0.48053 0.48137 0.48714 0.50715 Eigenvalues --- 0.51642 0.52929 0.53816 0.54157 0.59764 Eigenvalues --- 0.61634 0.65268 1.30399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.40468699D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02082 0.41731 -0.21968 -0.15390 -0.05984 RFO-DIIS coefs: 0.02309 -0.00502 -0.02279 Iteration 1 RMS(Cart)= 0.00251521 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32977 0.00008 -0.00057 0.00048 -0.00008 3.32969 R2 3.25320 0.00000 -0.00010 0.00018 0.00007 3.25328 R3 2.57885 0.00003 -0.00023 0.00018 -0.00005 2.57880 R4 2.56501 -0.00014 0.00056 -0.00059 -0.00003 2.56498 R5 2.68210 -0.00003 0.00040 -0.00030 0.00009 2.68220 R6 1.84174 -0.00000 0.00008 -0.00004 0.00003 1.84177 R7 2.57257 -0.00005 0.00021 -0.00022 -0.00001 2.57256 R8 2.75886 -0.00000 0.00024 -0.00021 0.00003 2.75888 R9 2.54182 0.00009 -0.00037 0.00040 0.00003 2.54185 R10 2.45222 -0.00003 0.00022 -0.00022 0.00000 2.45222 R11 2.61370 0.00003 -0.00003 0.00000 -0.00003 2.61367 R12 2.50169 0.00002 -0.00004 0.00007 0.00003 2.50172 R13 2.50663 -0.00005 0.00033 -0.00036 -0.00003 2.50659 R14 2.56640 0.00000 -0.00001 -0.00004 -0.00005 2.56635 R15 2.18646 0.00005 -0.00000 -0.00001 -0.00001 2.18645 R16 2.97129 0.00005 -0.00016 0.00029 0.00013 2.97141 R17 2.93631 0.00002 -0.00005 0.00008 0.00003 2.93635 R18 2.91747 -0.00000 -0.00018 0.00031 0.00013 2.91760 R19 2.90855 -0.00001 -0.00004 0.00007 0.00003 2.90858 R20 2.85810 0.00000 0.00014 -0.00008 0.00005 2.85815 R21 2.06208 -0.00003 0.00003 -0.00005 -0.00002 2.06206 R22 2.06021 -0.00001 -0.00002 0.00002 0.00000 2.06021 R23 2.05524 -0.00000 0.00002 -0.00004 -0.00002 2.05522 R24 2.63766 -0.00004 0.00013 -0.00005 0.00008 2.63775 R25 2.64386 0.00004 -0.00016 0.00014 -0.00002 2.64383 R26 2.05827 0.00001 -0.00003 0.00001 -0.00002 2.05824 R27 2.06244 -0.00001 0.00004 -0.00007 -0.00002 2.06241 R28 2.06345 -0.00001 0.00001 -0.00003 -0.00002 2.06343 R29 2.61755 -0.00004 0.00005 -0.00011 -0.00006 2.61749 R30 2.63265 -0.00004 0.00015 -0.00013 0.00002 2.63267 R31 2.04322 -0.00001 0.00001 -0.00002 -0.00001 2.04321 R32 2.59429 -0.00002 0.00006 -0.00006 0.00000 2.59429 R33 2.78533 0.00002 -0.00002 0.00011 0.00009 2.78541 R34 2.61646 0.00006 -0.00009 0.00016 0.00007 2.61652 R35 2.04417 0.00001 -0.00001 0.00002 0.00001 2.04417 R36 2.61468 0.00004 -0.00016 0.00011 -0.00005 2.61463 R37 2.04510 0.00001 -0.00004 0.00005 0.00001 2.04511 R38 2.03888 -0.00002 0.00003 -0.00004 -0.00001 2.03887 R39 2.03747 -0.00000 0.00000 -0.00000 0.00000 2.03747 R40 2.65622 0.00003 0.00003 -0.00001 0.00002 2.65624 R41 2.65438 0.00005 -0.00005 0.00014 0.00009 2.65447 R42 2.03960 -0.00001 0.00005 -0.00006 -0.00000 2.03960 R43 2.61835 -0.00001 -0.00003 -0.00003 -0.00006 2.61829 R44 2.04579 -0.00002 0.00002 -0.00002 0.00000 2.04580 R45 2.62148 -0.00003 0.00005 -0.00009 -0.00004 2.62144 R46 2.04367 -0.00001 -0.00000 -0.00004 -0.00004 2.04363 R47 2.65410 0.00003 0.00001 0.00004 0.00005 2.65415 R48 2.04606 -0.00000 0.00000 0.00001 0.00002 2.04608 R49 2.65094 0.00002 -0.00002 0.00002 -0.00000 2.65094 R50 2.04632 0.00000 -0.00001 0.00003 0.00003 2.04635 R51 2.69851 -0.00004 -0.00000 -0.00003 -0.00003 2.69848 A1 1.55933 -0.00002 0.00019 -0.00018 0.00001 1.55934 A2 1.88877 0.00000 -0.00032 0.00014 -0.00019 1.88858 A3 2.10535 0.00005 0.00030 -0.00012 0.00018 2.10554 A4 1.90586 -0.00003 -0.00001 0.00002 0.00001 1.90587 A5 2.27197 -0.00002 -0.00029 0.00010 -0.00019 2.27178 A6 1.96516 -0.00000 -0.00007 0.00010 0.00003 1.96518 A7 1.79804 0.00001 0.00030 -0.00032 -0.00001 1.79802 A8 1.79883 -0.00003 0.00034 -0.00030 0.00004 1.79887 A9 1.87116 -0.00002 0.00009 -0.00019 -0.00010 1.87106 A10 1.90183 0.00003 -0.00021 0.00008 -0.00013 1.90170 A11 1.92498 0.00001 -0.00020 0.00038 0.00018 1.92516 A12 1.92224 -0.00000 0.00043 -0.00038 0.00005 1.92229 A13 1.90867 0.00000 -0.00003 -0.00005 -0.00007 1.90859 A14 1.93396 -0.00002 -0.00007 0.00015 0.00007 1.93403 A15 1.94983 0.00000 0.00002 0.00004 0.00006 1.94990 A16 1.98262 0.00002 0.00026 -0.00026 -0.00000 1.98262 A17 1.85353 -0.00002 0.00008 -0.00013 -0.00005 1.85348 A18 1.92282 -0.00003 0.00024 -0.00024 -0.00000 1.92282 A19 1.88722 0.00001 -0.00041 0.00043 0.00002 1.88724 A20 1.86196 0.00001 -0.00024 0.00022 -0.00003 1.86193 A21 1.96113 0.00002 -0.00002 0.00004 0.00002 1.96115 A22 1.88593 0.00001 -0.00002 0.00019 0.00017 1.88610 A23 1.87193 -0.00003 -0.00011 -0.00010 -0.00021 1.87172 A24 1.89731 -0.00002 0.00022 -0.00029 -0.00007 1.89724 A25 1.94506 0.00000 -0.00001 0.00006 0.00005 1.94511 A26 1.90083 0.00001 -0.00005 0.00010 0.00005 1.90088 A27 2.15111 0.00000 -0.00036 0.00027 -0.00009 2.15103 A28 2.10932 -0.00000 0.00020 -0.00013 0.00007 2.10939 A29 2.02272 -0.00000 0.00015 -0.00014 0.00002 2.02273 A30 1.93441 0.00001 0.00012 -0.00011 0.00001 1.93442 A31 1.93256 -0.00000 -0.00009 0.00008 -0.00000 1.93256 A32 1.91381 -0.00002 0.00006 -0.00012 -0.00006 1.91374 A33 1.89917 0.00000 -0.00007 0.00010 0.00002 1.89919 A34 1.89500 0.00001 -0.00002 0.00006 0.00004 1.89505 A35 1.88787 0.00001 -0.00000 -0.00001 -0.00001 1.88786 A36 1.97710 0.00000 -0.00001 0.00000 -0.00000 1.97710 A37 2.10077 0.00002 -0.00004 0.00020 0.00015 2.10092 A38 2.20464 -0.00003 0.00004 -0.00020 -0.00016 2.20448 A39 2.08513 -0.00001 -0.00002 0.00004 0.00002 2.08514 A40 2.03271 0.00000 0.00014 -0.00012 0.00002 2.03273 A41 2.16535 0.00001 -0.00012 0.00009 -0.00003 2.16531 A42 2.13605 0.00000 -0.00004 0.00005 0.00001 2.13606 A43 2.06482 0.00000 0.00021 -0.00022 -0.00001 2.06482 A44 2.08227 -0.00001 -0.00017 0.00017 -0.00000 2.08227 A45 1.99655 0.00000 0.00002 -0.00003 -0.00000 1.99654 A46 2.08302 0.00001 0.00008 -0.00001 0.00007 2.08309 A47 2.20362 -0.00002 -0.00010 0.00004 -0.00006 2.20355 A48 2.04268 0.00001 -0.00013 0.00013 0.00000 2.04268 A49 2.11287 0.00000 0.00001 0.00005 0.00006 2.11293 A50 2.12764 -0.00001 0.00012 -0.00018 -0.00007 2.12757 A51 2.06364 0.00001 -0.00017 0.00015 -0.00002 2.06362 A52 2.11855 0.00001 -0.00007 0.00011 0.00004 2.11859 A53 2.10100 -0.00001 0.00024 -0.00026 -0.00002 2.10098 A54 1.92576 0.00003 -0.00019 0.00016 -0.00003 1.92573 A55 2.14722 -0.00002 0.00009 -0.00005 0.00004 2.14726 A56 2.21019 -0.00001 0.00010 -0.00011 -0.00001 2.21018 A57 1.92660 0.00002 -0.00014 0.00011 -0.00003 1.92657 A58 2.10229 -0.00002 0.00006 -0.00002 0.00004 2.10233 A59 2.25429 -0.00000 0.00008 -0.00009 -0.00001 2.25428 A60 2.06532 0.00002 -0.00019 0.00016 -0.00003 2.06529 A61 2.08193 0.00001 -0.00011 0.00012 0.00001 2.08193 A62 2.13593 -0.00004 0.00031 -0.00028 0.00002 2.13596 A63 2.12101 -0.00001 -0.00005 -0.00003 -0.00008 2.12092 A64 2.09449 0.00000 0.00010 -0.00006 0.00004 2.09453 A65 2.06769 0.00001 -0.00005 0.00009 0.00004 2.06773 A66 1.99627 0.00003 -0.00045 0.00044 -0.00001 1.99626 A67 2.12713 -0.00002 0.00023 -0.00027 -0.00004 2.12709 A68 2.15978 -0.00001 0.00021 -0.00017 0.00005 2.15983 A69 2.11244 -0.00000 0.00002 -0.00003 -0.00001 2.11243 A70 2.10102 0.00001 0.00000 0.00004 0.00004 2.10106 A71 2.06970 -0.00001 -0.00002 -0.00000 -0.00003 2.06968 A72 2.11202 -0.00000 0.00005 -0.00008 -0.00003 2.11199 A73 2.07925 -0.00000 0.00011 -0.00012 -0.00001 2.07925 A74 2.09191 0.00000 -0.00016 0.00020 0.00004 2.09195 A75 2.09266 -0.00002 0.00003 -0.00005 -0.00003 2.09264 A76 2.09684 0.00001 -0.00006 0.00007 0.00001 2.09685 A77 2.09367 0.00002 0.00004 -0.00002 0.00002 2.09369 A78 2.09281 -0.00002 -0.00001 -0.00001 -0.00002 2.09279 A79 2.09727 0.00000 -0.00005 0.00004 -0.00001 2.09726 A80 2.09310 0.00001 0.00006 -0.00003 0.00003 2.09313 A81 2.08873 0.00004 -0.00003 0.00009 0.00006 2.08879 A82 2.09668 -0.00004 0.00005 -0.00012 -0.00007 2.09661 A83 2.09778 0.00000 -0.00002 0.00003 0.00002 2.09779 A84 3.14029 0.00009 0.00016 0.00221 0.00238 3.14267 A85 3.14027 0.00005 0.00028 0.00094 0.00122 3.14149 D1 0.00859 0.00002 0.00033 -0.00001 0.00032 0.00891 D2 3.11298 0.00001 0.00015 -0.00009 0.00007 3.11305 D3 -0.00548 -0.00001 -0.00014 -0.00016 -0.00030 -0.00577 D4 3.13217 -0.00000 0.00003 0.00011 0.00014 3.13231 D5 -2.77536 -0.00001 -0.00345 0.00083 -0.00261 -2.77798 D6 -0.69532 -0.00000 -0.00300 0.00032 -0.00268 -0.69800 D7 1.43122 -0.00000 -0.00336 0.00079 -0.00256 1.42865 D8 3.14060 0.00001 0.00100 -0.00001 0.00099 -3.14159 D9 -0.00335 0.00000 0.00048 -0.00065 -0.00017 -0.00351 D10 -1.00748 -0.00000 0.00182 -0.00054 0.00128 -1.00620 D11 1.08568 -0.00000 0.00206 -0.00074 0.00131 1.08700 D12 3.13241 -0.00000 0.00192 -0.00058 0.00135 3.13376 D13 2.13703 0.00001 0.00245 0.00026 0.00271 2.13974 D14 -2.05300 0.00001 0.00270 0.00005 0.00275 -2.05025 D15 -0.00627 0.00001 0.00256 0.00022 0.00278 -0.00349 D16 -0.00048 0.00001 -0.00041 0.00078 0.00036 -0.00012 D17 -3.13684 0.00000 -0.00044 0.00044 -0.00001 -3.13684 D18 3.13846 -0.00000 -0.00100 0.00005 -0.00094 3.13752 D19 0.00210 -0.00001 -0.00103 -0.00029 -0.00131 0.00079 D20 -0.00917 -0.00001 -0.00043 0.00018 -0.00025 -0.00942 D21 -3.11093 -0.00000 -0.00023 0.00025 0.00002 -3.11091 D22 0.00491 0.00000 0.00032 -0.00031 0.00001 0.00492 D23 -3.13421 0.00000 0.00007 -0.00011 -0.00004 -3.13425 D24 0.00620 -0.00001 -0.00041 0.00033 -0.00008 0.00612 D25 -3.13887 0.00001 -0.00006 0.00029 0.00023 -3.13864 D26 0.00399 -0.00002 0.00015 -0.00054 -0.00038 0.00360 D27 3.14011 -0.00001 0.00018 -0.00018 0.00000 3.14011 D28 -0.00652 0.00002 0.00017 0.00012 0.00029 -0.00623 D29 3.13862 -0.00000 -0.00018 0.00016 -0.00002 3.13860 D30 -0.92103 0.00001 -0.00115 0.00018 -0.00097 -0.92201 D31 1.26724 -0.00001 -0.00061 -0.00032 -0.00093 1.26631 D32 -2.97490 0.00001 -0.00071 -0.00028 -0.00100 -2.97590 D33 -2.98790 -0.00002 -0.00119 0.00040 -0.00078 -2.98868 D34 -0.79963 -0.00003 -0.00065 -0.00009 -0.00074 -0.80037 D35 1.24141 -0.00002 -0.00075 -0.00006 -0.00081 1.24061 D36 1.16606 0.00001 -0.00135 0.00050 -0.00086 1.16520 D37 -2.92886 -0.00000 -0.00082 0.00000 -0.00081 -2.92967 D38 -0.88781 0.00001 -0.00092 0.00004 -0.00088 -0.88870 D39 1.14035 0.00003 0.00047 0.00045 0.00091 1.14126 D40 -0.94619 0.00001 0.00037 0.00037 0.00074 -0.94545 D41 -3.04129 0.00001 0.00030 0.00040 0.00069 -3.04059 D42 -3.09490 0.00002 0.00070 0.00004 0.00074 -3.09416 D43 1.10174 0.00000 0.00060 -0.00003 0.00056 1.10230 D44 -0.99336 0.00001 0.00053 -0.00001 0.00052 -0.99284 D45 -0.98073 0.00001 0.00090 -0.00017 0.00073 -0.98000 D46 -3.06727 -0.00001 0.00080 -0.00025 0.00055 -3.06672 D47 1.12082 -0.00001 0.00073 -0.00022 0.00051 1.12133 D48 -3.10448 -0.00001 0.00057 -0.00013 0.00044 -3.10404 D49 0.04709 -0.00001 0.00050 -0.00010 0.00040 0.04748 D50 1.12510 0.00000 0.00060 -0.00010 0.00050 1.12561 D51 -2.00652 0.00000 0.00053 -0.00007 0.00046 -2.00606 D52 -0.99706 0.00002 0.00013 0.00031 0.00044 -0.99662 D53 2.15450 0.00002 0.00006 0.00034 0.00040 2.15490 D54 1.12895 0.00001 0.00060 -0.00010 0.00050 1.12945 D55 -0.98045 0.00000 0.00067 -0.00021 0.00046 -0.97999 D56 -3.06234 0.00001 0.00069 -0.00017 0.00052 -3.06182 D57 -1.09200 0.00000 0.00006 0.00040 0.00046 -1.09155 D58 3.08177 -0.00001 0.00013 0.00029 0.00042 3.08220 D59 0.99988 0.00000 0.00015 0.00033 0.00048 1.00037 D60 -3.12070 -0.00000 0.00046 0.00002 0.00048 -3.12022 D61 1.05308 -0.00001 0.00053 -0.00008 0.00044 1.05352 D62 -1.02881 -0.00000 0.00055 -0.00004 0.00050 -1.02831 D63 1.92076 0.00000 -0.00064 0.00016 -0.00048 1.92028 D64 -1.26324 -0.00001 -0.00085 0.00009 -0.00077 -1.26401 D65 -2.15981 0.00000 -0.00023 -0.00017 -0.00040 -2.16022 D66 0.93937 -0.00001 -0.00044 -0.00025 -0.00069 0.93868 D67 -0.11536 0.00001 -0.00073 0.00033 -0.00040 -0.11576 D68 2.98382 -0.00000 -0.00094 0.00026 -0.00068 2.98314 D69 0.00695 0.00000 -0.00014 0.00008 -0.00006 0.00689 D70 -3.13528 0.00000 -0.00016 0.00015 -0.00001 -3.13528 D71 3.13902 0.00000 -0.00008 0.00005 -0.00002 3.13900 D72 -0.00320 0.00000 -0.00009 0.00013 0.00003 -0.00317 D73 3.13524 0.00000 0.00009 -0.00010 -0.00001 3.13523 D74 0.00283 0.00000 0.00010 -0.00014 -0.00003 0.00279 D75 0.00292 0.00000 0.00003 -0.00008 -0.00005 0.00287 D76 -3.12950 -0.00000 0.00004 -0.00012 -0.00007 -3.12957 D77 -3.14064 -0.00000 0.00006 -0.00003 0.00003 -3.14061 D78 0.00141 -0.00000 0.00001 0.00003 0.00004 0.00145 D79 0.00156 -0.00000 0.00008 -0.00010 -0.00002 0.00154 D80 -3.13957 -0.00000 0.00003 -0.00004 -0.00001 -3.13958 D81 -0.00109 -0.00000 0.00003 0.00002 0.00005 -0.00104 D82 -3.14027 0.00000 -0.00003 0.00005 0.00002 -3.14025 D83 3.13124 -0.00000 0.00002 0.00005 0.00007 3.13131 D84 -0.00794 0.00000 -0.00004 0.00008 0.00004 -0.00790 D85 0.00171 0.00001 -0.00007 0.00030 0.00023 0.00194 D86 -3.13550 -0.00000 -0.00025 -0.00000 -0.00026 -3.13576 D87 3.14062 0.00001 0.00021 0.00008 0.00029 3.14091 D88 0.00341 -0.00000 0.00002 -0.00022 -0.00019 0.00322 D89 -3.03331 -0.00002 -0.00150 -0.00094 -0.00244 -3.03576 D90 0.10953 -0.00002 -0.00141 -0.00104 -0.00244 0.10709 D91 0.11108 -0.00001 -0.00179 -0.00072 -0.00251 0.10857 D92 -3.02926 -0.00002 -0.00169 -0.00081 -0.00251 -3.03177 D93 -3.14135 -0.00000 0.00010 -0.00010 0.00000 -3.14134 D94 0.00051 0.00000 -0.00001 0.00003 0.00002 0.00053 D95 -0.00022 -0.00000 0.00016 -0.00016 -0.00001 -0.00022 D96 -3.14154 -0.00000 0.00005 -0.00004 0.00001 -3.14153 D97 3.14114 0.00000 -0.00016 0.00014 -0.00002 3.14112 D98 -0.00073 0.00000 -0.00005 0.00001 -0.00003 -0.00076 D99 -0.00285 0.00000 -0.00010 0.00011 0.00001 -0.00283 D100 3.13848 -0.00000 0.00002 -0.00002 -0.00000 3.13847 D101 -3.13598 -0.00000 -0.00002 -0.00010 -0.00012 -3.13610 D102 0.01249 -0.00000 -0.00012 -0.00012 -0.00024 0.01226 D103 0.00437 -0.00000 -0.00011 -0.00001 -0.00012 0.00426 D104 -3.13034 -0.00000 -0.00021 -0.00002 -0.00024 -3.13057 D105 3.13702 0.00000 0.00001 0.00007 0.00009 3.13711 D106 -0.00314 0.00000 0.00002 0.00002 0.00004 -0.00310 D107 -0.00336 0.00000 0.00011 -0.00002 0.00009 -0.00327 D108 3.13967 -0.00000 0.00011 -0.00007 0.00004 3.13971 D109 -0.00248 0.00000 0.00005 0.00005 0.00010 -0.00238 D110 -3.14041 -0.00000 -0.00004 0.00001 -0.00003 -3.14044 D111 3.13235 0.00000 0.00015 0.00007 0.00022 3.13257 D112 -0.00558 0.00000 0.00007 0.00002 0.00009 -0.00549 D113 0.00047 -0.00000 -0.00005 0.00000 -0.00005 0.00042 D114 -3.13993 0.00000 -0.00003 0.00002 -0.00001 -3.13994 D115 3.14062 -0.00000 -0.00005 0.00005 0.00000 3.14062 D116 0.00022 0.00000 -0.00003 0.00007 0.00004 0.00026 D117 -0.00050 -0.00000 0.00001 -0.00007 -0.00006 -0.00056 D118 -3.14159 -0.00000 -0.00006 -0.00007 -0.00013 3.14147 D119 3.13744 0.00000 0.00010 -0.00002 0.00007 3.13751 D120 -0.00365 -0.00000 0.00003 -0.00002 0.00001 -0.00364 D121 0.00150 0.00000 -0.00001 0.00004 0.00003 0.00153 D122 -3.14060 0.00000 0.00006 0.00004 0.00010 -3.14050 D123 -3.14128 0.00000 -0.00003 0.00003 -0.00001 -3.14129 D124 -0.00020 0.00000 0.00004 0.00003 0.00006 -0.00014 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.013879 0.001800 NO RMS Displacement 0.002515 0.001200 NO Predicted change in Energy=-5.546519D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750671 -1.696856 2.556904 2 9 0 -3.579177 -1.143717 1.752689 3 9 0 -7.061329 -1.208358 -1.391586 4 8 0 -0.921092 0.296727 -1.307372 5 7 0 -2.142035 2.083192 0.702772 6 7 0 1.562127 -1.011579 0.218579 7 7 0 -1.828796 2.806091 -0.407428 8 7 0 -3.453435 3.839669 0.764439 9 7 0 8.715698 0.916206 -1.614240 10 6 0 -1.589377 -0.202460 -0.158989 11 6 0 -0.887867 -1.552823 0.237064 12 6 0 -1.451739 0.830141 0.993934 13 6 0 -3.075432 -0.472517 -0.479025 14 6 0 -0.811637 -2.525615 -0.953257 15 6 0 0.483603 -1.366441 0.846897 16 6 0 -3.992210 -0.927376 0.470174 17 6 0 -3.578065 -0.279076 -1.770265 18 6 0 2.668812 -0.965158 1.046861 19 6 0 -5.326693 -1.181915 0.200164 20 6 0 -4.911020 -0.519892 -2.096005 21 6 0 -3.111915 2.718181 1.384963 22 6 0 2.414504 -1.304897 2.352461 23 6 0 -5.758232 -0.967482 -1.097882 24 6 0 3.973807 -0.569274 0.487511 25 6 0 -2.644767 3.845439 -0.326583 26 6 0 5.150184 -0.627089 1.254689 27 6 0 4.061804 -0.120109 -0.840513 28 6 0 6.370659 -0.246344 0.720651 29 6 0 5.278330 0.262606 -1.386350 30 6 0 6.443887 0.203082 -0.608003 31 6 0 7.699176 0.596821 -1.163277 32 1 0 -1.513945 -2.006683 1.006964 33 1 0 -0.394452 1.052554 1.139693 34 1 0 -1.862360 0.444524 1.924262 35 1 0 -0.176950 -2.123773 -1.741927 36 1 0 -1.805655 -2.713514 -1.362815 37 1 0 -0.394027 -3.478718 -0.622366 38 1 0 -1.098997 1.252815 -1.371696 39 1 0 -2.898655 0.061902 -2.539143 40 1 0 -5.995896 -1.532087 0.974559 41 1 0 -5.282370 -0.365927 -3.100798 42 1 0 -3.526261 2.340635 2.306837 43 1 0 3.092120 -1.344098 3.190182 44 1 0 -2.650830 4.624695 -1.073330 45 1 0 5.119599 -0.978143 2.278323 46 1 0 3.163611 -0.073050 -1.440978 47 1 0 7.268027 -0.297708 1.324318 48 1 0 5.330199 0.608216 -2.411285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438503 0.000000 3 F 8.766787 4.692124 0.000000 4 O 4.658518 4.301658 6.322570 0.000000 5 N 5.108260 3.685193 6.278542 2.953445 0.000000 6 N 2.568234 5.366932 8.774700 3.194771 4.851069 7 N 5.976407 4.830209 6.668116 2.816156 1.361339 8 N 7.179175 5.081986 6.568707 4.822613 2.192894 9 N 9.363129 12.912918 15.920991 9.661555 11.163368 10 C 3.883957 2.915438 5.698542 1.419357 2.504450 11 C 2.843802 3.115707 6.393965 2.409818 3.874329 12 C 3.698540 2.999636 6.427572 2.421182 1.459939 13 C 5.035369 2.384285 4.154709 2.432915 2.966399 14 C 3.930505 4.109873 6.402028 2.846576 5.074790 15 C 1.761993 4.168483 7.871582 3.062707 4.337594 16 C 5.238460 1.364640 3.600638 3.753647 3.541295 17 C 6.282710 3.627507 3.624927 2.757775 3.709232 18 C 2.548505 6.290266 10.033983 4.474614 5.705706 19 C 6.538635 2.337863 2.354428 4.885526 4.588636 20 C 7.422233 4.120122 2.365169 4.148293 4.719796 21 C 5.982104 3.907405 6.222925 4.232235 1.345088 22 C 1.721560 6.025771 10.189142 5.204399 5.912924 23 C 7.500351 3.592366 1.357330 5.004002 5.062198 24 C 3.992797 7.679728 11.212211 5.285035 6.669741 25 C 7.110593 5.485269 6.795669 4.065262 2.101863 26 C 4.711250 8.758804 12.508465 6.654170 7.799147 27 C 4.999217 8.133699 11.189820 5.022048 6.761944 28 C 6.087698 10.043387 13.631043 7.587979 8.825702 29 C 6.315729 9.501933 12.427025 6.200018 7.920908 30 C 6.785212 10.385016 13.601362 7.398703 8.886564 31 C 8.208679 11.778522 14.872233 8.626693 10.126247 32 H 2.761665 2.359237 6.096215 3.318632 4.148989 33 H 3.298341 3.916866 7.481066 2.614718 2.075370 34 H 3.437103 2.345082 6.384054 3.369167 2.062884 35 H 4.418448 4.974735 6.953805 2.569320 5.247539 36 H 4.788799 3.913567 5.467032 3.138005 5.233373 37 H 3.820094 4.608502 7.085136 3.873114 5.978826 38 H 5.249354 4.653648 6.450362 0.974624 2.465943 39 H 6.510031 4.509595 4.500922 2.341615 3.894625 40 H 6.931604 2.568433 2.615070 5.857082 5.291158 41 H 8.377264 5.202130 2.606874 4.761957 5.506999 42 H 5.886936 3.528540 6.226588 4.901731 2.134334 43 H 2.451094 6.827353 11.140178 6.247093 6.732749 44 H 8.044303 6.490208 7.319720 4.666699 3.142077 45 H 4.436404 8.716215 12.723845 7.139499 8.036508 46 H 4.943893 7.537309 10.287894 4.103582 6.115139 47 H 6.778850 10.888575 14.612867 8.622112 9.726473 48 H 7.139211 9.989240 12.565417 6.355650 8.228438 6 7 8 9 10 6 N 0.000000 7 N 5.144399 0.000000 8 N 6.999173 2.254109 0.000000 9 N 7.632114 10.780280 12.739410 0.000000 10 C 3.275547 3.028270 4.546013 10.467271 0.000000 11 C 2.509135 4.505646 5.994933 10.087215 1.572404 12 C 3.616144 2.451604 3.621700 10.496989 1.553847 13 C 4.720614 3.508347 4.503780 11.926778 1.543928 14 C 3.049632 5.455239 7.102564 10.151510 2.575420 15 C 1.297661 4.932601 6.527684 8.890167 2.581455 16 C 5.560670 4.403331 4.806411 13.009017 2.587461 17 C 5.560003 3.799411 4.837801 12.352719 2.560656 18 C 1.383097 6.046962 7.787684 6.869194 4.490875 19 C 6.890950 5.339348 5.389230 14.313732 3.880187 20 C 6.892074 4.838756 5.414099 13.710650 3.858251 21 C 6.092473 2.206079 1.326431 12.334292 3.637589 22 C 2.316470 6.520951 7.963735 7.770011 4.853227 23 C 7.437921 5.491543 5.647037 14.605122 4.341213 24 C 2.466609 6.772312 8.641724 5.395326 5.612623 25 C 6.448704 1.323854 1.358053 11.802484 4.186576 26 C 3.754399 7.953334 9.706417 4.829639 6.899310 27 C 2.857408 6.591615 8.644914 4.830252 5.692724 28 C 4.894858 8.821620 10.640030 3.507485 8.008612 29 C 4.243761 7.611757 9.678067 3.506370 6.992003 30 C 5.098061 8.674859 10.633220 2.584992 8.056018 31 C 6.493061 9.809915 11.773397 1.157019 9.376815 32 H 3.327762 5.026174 6.164436 10.957171 2.149501 33 H 2.989532 2.743322 4.155261 9.518276 2.165521 34 H 4.093495 3.318870 3.924757 11.164175 2.198419 35 H 2.846919 5.367778 7.251197 9.398775 2.862182 36 H 4.091374 5.601726 7.084109 11.132697 2.793092 37 H 3.258911 6.450083 8.052452 10.162986 3.518159 38 H 3.839014 1.968524 4.098569 9.823461 1.956771 39 H 5.353127 3.635847 5.049055 11.682401 2.729327 40 H 7.613550 6.172066 5.946766 15.136943 4.740279 41 H 7.634282 5.407690 5.997675 14.135050 4.724315 42 H 6.441261 3.235007 2.152068 12.933267 4.037221 43 H 3.358850 7.374434 8.694824 7.734086 5.868280 44 H 7.154412 2.103922 2.153564 11.968435 5.026343 45 H 4.110872 8.355470 9.949878 5.627836 7.180009 46 H 2.489923 5.855067 7.997408 5.642191 4.924545 47 H 5.855730 9.766510 11.505699 3.493489 8.981252 48 H 4.872195 7.752246 9.883306 3.491668 7.321924 11 12 13 14 15 11 C 0.000000 12 C 2.563068 0.000000 13 C 2.542693 2.550079 0.000000 14 C 1.539156 3.932223 3.092714 0.000000 15 C 1.512470 2.931236 3.901782 2.502376 0.000000 16 C 3.175290 3.133238 1.395836 3.833611 4.513048 17 C 3.590120 3.659565 1.399057 3.656168 4.952681 18 C 3.694738 4.494979 5.963838 4.306857 2.230729 19 C 4.454448 4.437759 2.456159 4.849911 5.849090 20 C 4.764023 4.830831 2.446681 4.704651 6.203167 21 C 4.950306 2.544363 3.695447 6.185139 5.468218 22 C 3.929634 4.620803 6.232942 4.777646 2.449263 23 C 5.083813 5.114003 2.797390 5.188208 6.549950 24 C 4.966485 5.625956 7.115851 5.366894 3.598077 25 C 5.704877 3.501300 4.342056 6.659085 6.190917 26 C 6.192787 6.765863 8.407760 6.634963 4.742353 27 C 5.264323 5.887897 7.155069 5.435954 4.147797 28 C 7.391005 7.900849 9.524653 7.718964 5.993995 29 C 6.629724 7.161123 8.434986 6.711888 5.534491 30 C 7.586301 8.080862 9.544135 7.759357 6.332861 31 C 8.962100 9.404640 10.849141 9.067946 7.743364 32 H 1.091195 2.837536 2.645765 2.145924 2.103742 33 H 2.801105 1.090215 3.483352 4.166266 2.590029 34 H 2.790281 1.087575 2.843993 4.266832 3.153388 35 H 2.178943 4.223225 3.566899 1.089176 2.777029 36 H 2.179255 4.270481 2.723139 1.091383 3.455161 37 H 2.166003 4.722016 4.030846 1.091921 2.718581 38 H 3.241032 2.428844 2.771268 3.812374 3.779852 39 H 3.789186 3.894405 2.135636 3.683195 4.994508 40 H 5.161035 5.121509 3.429971 5.619619 6.482874 41 H 5.644617 5.733336 3.428648 5.409588 7.059162 42 H 5.138491 2.882524 3.984733 6.455833 5.652685 43 H 4.960320 5.495224 7.229207 5.814068 3.506543 44 H 6.556440 4.484422 5.149277 7.384036 7.028916 45 H 6.370765 6.935563 8.661245 6.929454 4.867464 46 H 4.628178 5.295848 6.325393 4.696333 3.753622 47 H 8.323224 8.798610 10.500941 8.685153 6.884659 48 H 7.095646 7.592065 8.692310 7.047616 6.164780 16 17 18 19 20 16 C 0.000000 17 C 2.368835 0.000000 18 C 6.686046 6.886971 0.000000 19 C 1.385114 2.784853 8.043132 0.000000 20 C 2.755999 1.393150 8.217646 2.425583 0.000000 21 C 3.860291 4.376792 6.862806 4.638937 5.083210 22 C 6.688162 7.345751 1.372839 8.035772 8.606299 23 C 2.362042 2.383093 8.695689 1.384605 1.383603 24 C 7.974081 7.887492 1.473977 9.325084 9.252953 25 C 5.022967 4.468432 7.298103 5.722279 5.227128 26 C 9.180904 9.244122 2.512905 10.544420 10.605020 27 C 8.199801 7.697877 2.493334 9.505489 9.069049 28 C 10.388243 10.255868 3.785073 11.746244 11.631193 29 C 9.529200 8.881246 3.773261 10.819897 10.243962 30 C 10.552371 10.100636 4.284221 11.879306 11.474788 31 C 11.902935 11.327480 5.712184 13.217266 12.693859 32 H 2.755874 3.867585 4.310664 3.983493 4.835191 33 H 4.160798 4.514032 3.669246 5.495686 5.774228 34 H 2.921086 4.137242 4.825822 4.197549 5.136825 35 H 4.569569 3.869275 4.149468 5.583786 5.010910 36 H 3.366179 3.038740 5.374397 4.145650 3.872058 37 H 4.544217 4.657625 4.299452 5.503003 5.597274 38 H 4.064038 2.941313 4.996519 5.125628 4.265985 39 H 3.351198 1.081220 6.701564 3.866038 2.141136 40 H 2.152867 3.866523 8.683536 1.081730 3.410258 41 H 3.838174 2.163912 8.987961 3.400610 1.082227 42 H 3.777610 4.846476 7.134054 4.481962 5.430027 43 H 7.599989 8.380434 2.217344 8.935487 9.626699 44 H 5.916689 5.039093 8.002515 6.519107 5.711489 45 H 9.289620 9.619205 2.742813 10.652947 10.952536 46 H 7.455746 6.752857 2.688870 8.718268 8.113470 47 H 11.310128 11.278941 4.655669 12.675666 12.652160 48 H 9.877660 8.975264 4.638670 11.117265 10.307986 21 22 23 24 25 21 C 0.000000 22 C 6.903804 0.000000 23 C 5.172197 8.877631 0.000000 24 C 7.862585 2.539805 9.868365 0.000000 25 C 2.101982 7.700614 5.783838 7.997372 0.000000 26 C 8.914599 3.024644 11.164408 1.405620 9.124976 27 C 8.029376 3.783174 9.859888 1.404685 7.808187 28 C 9.957356 4.408458 12.285646 2.429720 9.955767 29 C 9.170945 4.963595 11.108647 2.430053 8.759866 30 C 10.080228 5.222478 12.267923 2.810335 9.795387 31 C 11.308111 6.626063 13.548179 4.238308 10.874315 32 H 5.002073 4.211363 4.850184 5.696613 6.107736 33 H 3.196728 3.862463 6.152839 4.705036 3.874801 34 H 2.649858 4.640624 5.128834 6.095317 4.152673 35 H 6.468073 4.914286 5.736071 4.961415 6.612474 36 H 6.225745 5.796311 4.329167 6.436120 6.693112 37 H 7.058175 4.632811 5.941979 5.364202 7.667893 38 H 3.714607 5.723279 5.168478 5.701754 3.194271 39 H 4.743406 7.350210 3.363636 7.535898 4.390334 40 H 5.152723 8.525553 2.161081 10.027921 6.468449 41 H 5.860430 9.479534 2.144758 9.929457 5.691118 42 H 1.078924 6.970270 5.245708 8.247941 3.158539 43 H 7.632233 1.078183 9.841650 2.946550 8.497694 44 H 3.144932 8.517847 6.397578 8.561504 1.079309 45 H 9.067454 2.725766 11.389736 2.164953 9.504623 46 H 7.426920 4.058175 8.973127 2.149819 7.094623 47 H 10.809369 5.062430 13.266465 3.409675 10.869896 48 H 9.493826 5.903775 11.276576 3.410176 8.855827 26 27 28 29 30 26 C 0.000000 27 C 2.414845 0.000000 28 C 1.385541 2.789978 0.000000 29 C 2.789815 1.387207 2.427275 0.000000 30 C 2.415052 2.415126 1.404516 1.402816 0.000000 31 C 3.720467 3.721376 2.454602 2.453968 1.427974 32 H 6.809939 6.169385 8.083795 7.550670 8.415360 33 H 5.794602 5.015434 6.901410 6.259822 7.109074 34 H 7.125479 6.561899 8.349167 7.872909 8.687025 35 H 6.292704 4.774333 7.242942 5.965008 7.108834 36 H 7.719339 6.436274 8.790896 7.683793 8.782438 37 H 6.511022 5.584109 7.616621 6.837895 7.766140 38 H 7.034500 5.366651 7.900706 6.453760 7.653775 39 H 8.924779 7.167040 9.830639 8.260284 9.541087 40 H 11.186268 10.317243 12.435807 11.657743 12.659523 41 H 11.308256 9.616803 12.264210 10.717405 12.001788 42 H 9.230119 8.575535 10.351689 9.771318 10.605153 43 H 2.914766 4.322609 4.248819 5.320306 5.296633 44 H 9.687968 8.223553 10.408297 9.055240 10.123294 45 H 1.082590 3.403277 2.127681 3.872271 3.388202 46 H 3.394120 1.081445 3.871411 2.141888 3.395631 47 H 2.144435 3.872713 1.082739 3.408896 2.159598 48 H 3.872693 2.146300 3.409084 1.082880 2.157838 31 32 33 34 35 31 C 0.000000 32 H 9.816811 0.000000 33 H 8.427229 3.260340 0.000000 34 H 10.048834 2.640312 1.772005 0.000000 35 H 8.352834 3.059030 4.294193 4.783064 0.000000 36 H 10.066774 2.490092 4.736804 4.558651 1.773189 37 H 9.077585 2.464917 4.861818 4.902361 1.770992 38 H 8.825056 4.056418 2.616020 3.478419 3.519742 39 H 10.700148 4.332590 4.559195 4.598075 3.580560 40 H 14.023466 4.507125 6.171208 4.679214 6.448994 41 H 13.160601 5.810922 6.624620 6.132253 5.567932 42 H 11.878258 4.963694 3.581843 2.551503 6.895021 43 H 6.629083 5.140166 4.701557 5.417435 5.968284 44 H 11.106506 7.042394 4.769581 5.203948 7.218651 45 H 4.580321 6.832141 5.985396 7.134220 6.747467 46 H 4.593168 5.622356 4.537253 6.070676 3.931334 47 H 2.678470 8.952338 7.782730 9.180132 8.256153 48 H 2.677631 8.084827 6.751186 8.399802 6.183890 36 37 38 39 40 36 H 0.000000 37 H 1.768189 0.000000 38 H 4.028797 4.842094 0.000000 39 H 3.206451 4.741643 2.453564 0.000000 40 H 4.941377 6.141699 6.102476 4.947707 0.000000 41 H 4.540847 6.303014 4.807362 2.486079 4.298556 42 H 6.478523 7.228830 4.539446 5.391664 4.782472 43 H 6.825928 5.589754 6.717153 8.407818 9.356087 44 H 7.392390 8.423884 3.723813 4.798865 7.299951 45 H 8.014271 6.713192 7.547896 9.411805 11.205395 46 H 5.627767 4.992544 4.464588 6.162407 9.584372 47 H 9.766704 8.521472 8.926349 10.881962 13.325828 48 H 7.940628 7.257411 6.544525 8.247960 12.013545 41 42 43 44 45 41 H 0.000000 42 H 6.296977 0.000000 43 H 10.519759 7.626304 0.000000 44 H 5.995160 4.172391 9.315874 0.000000 45 H 11.726496 9.260993 2.253015 10.149135 0.000000 46 H 8.612513 8.039053 4.802949 7.484096 4.298637 47 H 13.307847 11.155396 4.691970 11.329717 2.447215 48 H 10.679466 10.183262 6.340108 9.034326 4.955130 46 47 48 46 H 0.000000 47 H 4.954146 0.000000 48 H 2.469761 4.304720 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): 0.2702587 0.0616051 0.0586302 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 3073.0100470332 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.00D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-97453.chk" B after Tr= -0.000018 -0.000016 -0.000161 Rot= 1.000000 -0.000043 -0.000003 0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42729228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2350 1700. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2272 2141. Error on total polarization charges = 0.02223 SCF Done: E(RB3LYP) = -1795.82538466 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 0.000027562 -0.000024094 0.000103397 2 9 0.000022555 -0.000004928 0.000033594 3 9 0.000127318 0.000020047 0.000022833 4 8 -0.000059911 -0.000031493 0.000026868 5 7 0.000080920 -0.000068496 -0.000075864 6 7 -0.000043599 -0.000003138 -0.000013250 7 7 -0.000027509 -0.000021059 0.000041164 8 7 -0.000037518 0.000008735 0.000049663 9 7 0.000081708 0.000021863 0.000026974 10 6 0.000031961 0.000078180 -0.000116501 11 6 0.000004920 -0.000040748 0.000047742 12 6 -0.000017014 -0.000003700 0.000041804 13 6 0.000011899 -0.000017899 0.000134491 14 6 -0.000004162 0.000018698 -0.000000949 15 6 0.000024424 0.000027508 -0.000116557 16 6 -0.000007103 0.000022977 -0.000091718 17 6 -0.000042202 -0.000004811 -0.000043402 18 6 0.000019571 -0.000003982 0.000026998 19 6 0.000069369 0.000004717 0.000021472 20 6 0.000101399 0.000033049 -0.000000126 21 6 -0.000055286 0.000081279 -0.000012233 22 6 -0.000009773 -0.000007780 -0.000041491 23 6 -0.000224725 -0.000037757 -0.000025090 24 6 -0.000017589 0.000005322 0.000014594 25 6 0.000014780 -0.000012069 0.000011014 26 6 -0.000014324 -0.000011559 0.000032100 27 6 0.000021354 -0.000010241 -0.000015950 28 6 0.000041887 0.000004380 0.000007071 29 6 -0.000016148 0.000015411 -0.000041700 30 6 0.000035656 -0.000001204 0.000065950 31 6 -0.000130150 -0.000026626 -0.000079143 32 1 -0.000015720 0.000025765 -0.000017835 33 1 -0.000002058 -0.000011516 -0.000003013 34 1 -0.000003480 -0.000004817 0.000006540 35 1 0.000005338 0.000002512 -0.000012706 36 1 0.000008043 -0.000000593 0.000004896 37 1 0.000001511 0.000005319 0.000005303 38 1 0.000016606 -0.000019652 0.000012559 39 1 -0.000006876 -0.000001567 -0.000005833 40 1 -0.000004137 -0.000001231 0.000001160 41 1 -0.000008337 0.000001343 -0.000005250 42 1 0.000012670 -0.000004642 -0.000008851 43 1 -0.000015301 -0.000008611 0.000000971 44 1 0.000001771 -0.000006027 0.000008663 45 1 0.000010028 0.000012492 -0.000022346 46 1 -0.000001501 0.000001828 0.000000415 47 1 -0.000008321 -0.000001148 -0.000005385 48 1 -0.000000505 -0.000000035 0.000006955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224725 RMS 0.000043017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130678 RMS 0.000020751 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= -2.92D-07 DEPred=-5.55D-07 R= 5.27D-01 Trust test= 5.27D-01 RLast= 1.01D-02 DXMaxT set to 3.75D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00142 0.00254 0.00295 0.00628 0.00749 Eigenvalues --- 0.00875 0.01040 0.01195 0.01467 0.01492 Eigenvalues --- 0.01615 0.01646 0.01746 0.01765 0.01943 Eigenvalues --- 0.02042 0.02053 0.02113 0.02118 0.02139 Eigenvalues --- 0.02144 0.02154 0.02156 0.02162 0.02186 Eigenvalues --- 0.02195 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02292 0.02359 0.02461 0.02472 0.02541 Eigenvalues --- 0.02908 0.03621 0.04227 0.04770 0.04879 Eigenvalues --- 0.05340 0.05481 0.05558 0.05640 0.05841 Eigenvalues --- 0.06721 0.07141 0.07760 0.09425 0.12835 Eigenvalues --- 0.14799 0.15944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16014 0.16026 0.16042 0.16098 0.17064 Eigenvalues --- 0.17420 0.18659 0.19297 0.21817 0.22159 Eigenvalues --- 0.22544 0.23045 0.23391 0.23654 0.23997 Eigenvalues --- 0.24046 0.24416 0.24675 0.24943 0.24992 Eigenvalues --- 0.25002 0.25031 0.25102 0.25414 0.25648 Eigenvalues --- 0.26145 0.26976 0.27697 0.28559 0.29447 Eigenvalues --- 0.30871 0.31458 0.32167 0.32421 0.34569 Eigenvalues --- 0.34681 0.34725 0.34841 0.35015 0.35192 Eigenvalues --- 0.35309 0.35620 0.35633 0.35666 0.35723 Eigenvalues --- 0.35787 0.35792 0.35865 0.36092 0.36215 Eigenvalues --- 0.36297 0.38156 0.40952 0.41412 0.41931 Eigenvalues --- 0.42599 0.42751 0.43903 0.45073 0.45300 Eigenvalues --- 0.46245 0.46490 0.46972 0.47212 0.47488 Eigenvalues --- 0.47594 0.48116 0.48382 0.48658 0.50457 Eigenvalues --- 0.51812 0.52596 0.53533 0.54016 0.58803 Eigenvalues --- 0.61172 0.65294 1.30750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.24163677D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81616 0.35179 -0.03024 -0.12250 -0.03733 RFO-DIIS coefs: 0.00523 0.01920 -0.00055 -0.00174 Iteration 1 RMS(Cart)= 0.00118835 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32969 0.00009 -0.00011 0.00036 0.00024 3.32993 R2 3.25328 -0.00002 -0.00002 0.00006 0.00004 3.25332 R3 2.57880 0.00004 -0.00005 0.00012 0.00007 2.57887 R4 2.56498 -0.00013 0.00012 -0.00038 -0.00026 2.56472 R5 2.68220 -0.00007 0.00012 -0.00025 -0.00013 2.68206 R6 1.84177 -0.00002 0.00002 -0.00005 -0.00003 1.84174 R7 2.57256 -0.00006 0.00009 -0.00017 -0.00008 2.57248 R8 2.75888 -0.00001 0.00004 -0.00011 -0.00006 2.75882 R9 2.54185 0.00008 -0.00010 0.00025 0.00016 2.54200 R10 2.45222 -0.00003 0.00006 -0.00014 -0.00008 2.45215 R11 2.61367 0.00003 0.00004 -0.00002 0.00002 2.61370 R12 2.50172 0.00001 -0.00003 0.00005 0.00003 2.50175 R13 2.50659 -0.00003 0.00010 -0.00020 -0.00010 2.50649 R14 2.56635 0.00002 0.00002 -0.00003 -0.00000 2.56634 R15 2.18645 0.00007 0.00001 0.00001 0.00001 2.18646 R16 2.97141 0.00000 0.00011 0.00003 0.00014 2.97155 R17 2.93635 -0.00000 0.00005 -0.00002 0.00002 2.93637 R18 2.91760 -0.00005 0.00009 -0.00010 -0.00001 2.91759 R19 2.90858 -0.00002 0.00004 -0.00005 -0.00001 2.90857 R20 2.85815 -0.00001 0.00006 -0.00006 -0.00001 2.85815 R21 2.06206 -0.00001 -0.00004 0.00001 -0.00003 2.06203 R22 2.06021 -0.00000 -0.00001 0.00000 -0.00000 2.06020 R23 2.05522 0.00001 -0.00003 0.00003 -0.00000 2.05522 R24 2.63775 -0.00007 0.00008 -0.00015 -0.00007 2.63767 R25 2.64383 0.00004 -0.00000 0.00007 0.00006 2.64389 R26 2.05824 0.00001 -0.00001 0.00002 0.00001 2.05825 R27 2.06241 -0.00001 -0.00000 -0.00002 -0.00003 2.06239 R28 2.06343 -0.00000 -0.00001 -0.00000 -0.00001 2.06342 R29 2.61749 -0.00002 -0.00001 -0.00005 -0.00006 2.61743 R30 2.63267 -0.00005 0.00002 -0.00009 -0.00007 2.63260 R31 2.04321 -0.00000 -0.00001 0.00000 -0.00000 2.04321 R32 2.59429 -0.00001 -0.00001 -0.00002 -0.00003 2.59426 R33 2.78541 0.00000 0.00002 0.00002 0.00004 2.78546 R34 2.61652 0.00003 -0.00001 0.00010 0.00009 2.61661 R35 2.04417 0.00000 0.00000 0.00001 0.00001 2.04419 R36 2.61463 0.00005 -0.00004 0.00011 0.00007 2.61470 R37 2.04511 0.00001 0.00000 0.00002 0.00002 2.04514 R38 2.03887 -0.00001 0.00001 -0.00003 -0.00002 2.03885 R39 2.03747 -0.00001 0.00001 -0.00002 -0.00001 2.03746 R40 2.65624 0.00002 0.00002 -0.00000 0.00002 2.65625 R41 2.65447 0.00002 0.00006 0.00000 0.00007 2.65454 R42 2.03960 -0.00001 0.00002 -0.00003 -0.00002 2.03958 R43 2.61829 0.00002 -0.00003 0.00004 0.00000 2.61830 R44 2.04580 -0.00002 0.00001 -0.00003 -0.00003 2.04577 R45 2.62144 -0.00001 -0.00002 -0.00002 -0.00004 2.62140 R46 2.04363 0.00000 -0.00003 0.00001 -0.00002 2.04362 R47 2.65415 0.00001 0.00004 -0.00002 0.00003 2.65418 R48 2.04608 -0.00001 0.00001 -0.00001 -0.00000 2.04608 R49 2.65094 0.00001 0.00001 0.00000 0.00002 2.65095 R50 2.04635 -0.00001 0.00001 -0.00001 0.00000 2.04635 R51 2.69848 -0.00002 -0.00003 0.00000 -0.00003 2.69845 A1 1.55934 -0.00002 0.00007 -0.00015 -0.00008 1.55926 A2 1.88858 -0.00000 0.00000 0.00000 0.00001 1.88859 A3 2.10554 0.00003 0.00006 -0.00001 0.00005 2.10559 A4 1.90587 -0.00003 0.00003 -0.00009 -0.00006 1.90581 A5 2.27178 0.00000 -0.00009 0.00010 0.00001 2.27179 A6 1.96518 -0.00001 0.00001 0.00002 0.00003 1.96521 A7 1.79802 0.00001 0.00013 -0.00014 -0.00001 1.79802 A8 1.79887 -0.00004 0.00022 -0.00029 -0.00007 1.79881 A9 1.87106 -0.00001 0.00001 0.00002 0.00004 1.87109 A10 1.90170 0.00004 -0.00012 0.00029 0.00017 1.90187 A11 1.92516 -0.00001 -0.00006 0.00014 0.00008 1.92524 A12 1.92229 -0.00002 0.00008 -0.00018 -0.00010 1.92218 A13 1.90859 0.00001 0.00007 -0.00020 -0.00013 1.90847 A14 1.93403 -0.00002 0.00002 -0.00007 -0.00006 1.93397 A15 1.94990 0.00001 0.00007 -0.00008 -0.00001 1.94989 A16 1.98262 0.00001 0.00009 -0.00008 0.00001 1.98263 A17 1.85348 -0.00002 0.00001 -0.00015 -0.00014 1.85334 A18 1.92282 -0.00002 0.00006 -0.00016 -0.00010 1.92272 A19 1.88724 0.00001 -0.00014 0.00025 0.00012 1.88735 A20 1.86193 0.00001 -0.00013 0.00026 0.00013 1.86206 A21 1.96115 -0.00001 0.00003 -0.00006 -0.00003 1.96111 A22 1.88610 0.00002 -0.00003 0.00015 0.00012 1.88622 A23 1.87172 -0.00000 -0.00006 0.00002 -0.00004 1.87168 A24 1.89724 -0.00001 0.00009 -0.00019 -0.00011 1.89714 A25 1.94511 0.00000 -0.00001 0.00003 0.00002 1.94513 A26 1.90088 -0.00000 -0.00003 0.00008 0.00005 1.90093 A27 2.15103 0.00001 0.00001 0.00006 0.00006 2.15109 A28 2.10939 -0.00001 0.00000 -0.00004 -0.00004 2.10935 A29 2.02273 0.00000 -0.00001 -0.00002 -0.00002 2.02271 A30 1.93442 0.00001 0.00007 -0.00008 -0.00001 1.93441 A31 1.93256 0.00000 -0.00000 0.00002 0.00002 1.93257 A32 1.91374 -0.00002 -0.00001 -0.00007 -0.00008 1.91366 A33 1.89919 -0.00000 -0.00002 0.00007 0.00005 1.89924 A34 1.89505 0.00000 -0.00001 0.00004 0.00003 1.89508 A35 1.88786 0.00000 -0.00003 0.00002 -0.00000 1.88785 A36 1.97710 0.00000 -0.00004 0.00004 -0.00001 1.97709 A37 2.10092 -0.00001 0.00001 0.00006 0.00007 2.10099 A38 2.20448 0.00000 0.00002 -0.00009 -0.00007 2.20441 A39 2.08514 -0.00002 0.00005 -0.00008 -0.00003 2.08512 A40 2.03273 0.00001 -0.00004 0.00004 0.00000 2.03273 A41 2.16531 0.00001 -0.00001 0.00004 0.00003 2.16534 A42 2.13606 0.00000 0.00002 -0.00001 0.00001 2.13607 A43 2.06482 0.00001 0.00004 -0.00008 -0.00004 2.06478 A44 2.08227 -0.00001 -0.00006 0.00009 0.00003 2.08231 A45 1.99654 0.00000 0.00000 -0.00001 -0.00001 1.99654 A46 2.08309 -0.00001 0.00012 -0.00013 -0.00001 2.08308 A47 2.20355 0.00001 -0.00012 0.00014 0.00001 2.20357 A48 2.04268 0.00001 -0.00002 0.00009 0.00006 2.04274 A49 2.11293 -0.00000 0.00001 0.00001 0.00002 2.11295 A50 2.12757 -0.00001 0.00002 -0.00010 -0.00008 2.12749 A51 2.06362 0.00001 -0.00004 0.00010 0.00006 2.06368 A52 2.11859 0.00000 -0.00001 0.00005 0.00004 2.11863 A53 2.10098 -0.00001 0.00005 -0.00015 -0.00010 2.10088 A54 1.92573 0.00004 -0.00015 0.00022 0.00007 1.92580 A55 2.14726 -0.00003 0.00005 -0.00012 -0.00006 2.14720 A56 2.21018 -0.00001 0.00010 -0.00011 -0.00001 2.21017 A57 1.92657 0.00002 -0.00004 0.00010 0.00006 1.92663 A58 2.10233 -0.00003 0.00004 -0.00009 -0.00005 2.10228 A59 2.25428 0.00000 0.00000 -0.00001 -0.00001 2.25427 A60 2.06529 0.00003 -0.00004 0.00012 0.00008 2.06537 A61 2.08193 0.00001 -0.00003 0.00008 0.00005 2.08198 A62 2.13596 -0.00004 0.00007 -0.00020 -0.00013 2.13583 A63 2.12092 0.00002 -0.00012 0.00014 0.00001 2.12094 A64 2.09453 -0.00002 0.00011 -0.00015 -0.00004 2.09449 A65 2.06773 -0.00000 0.00001 0.00001 0.00003 2.06776 A66 1.99626 0.00003 -0.00024 0.00030 0.00007 1.99632 A67 2.12709 -0.00002 0.00010 -0.00016 -0.00006 2.12703 A68 2.15983 -0.00001 0.00014 -0.00014 -0.00000 2.15982 A69 2.11243 -0.00000 -0.00001 -0.00000 -0.00001 2.11241 A70 2.10106 0.00001 0.00001 0.00003 0.00004 2.10110 A71 2.06968 -0.00001 0.00000 -0.00003 -0.00003 2.06965 A72 2.11199 0.00001 0.00001 -0.00002 -0.00001 2.11198 A73 2.07925 -0.00001 0.00006 -0.00011 -0.00005 2.07920 A74 2.09195 -0.00000 -0.00007 0.00013 0.00006 2.09201 A75 2.09264 -0.00001 -0.00002 -0.00002 -0.00003 2.09260 A76 2.09685 0.00000 -0.00004 0.00006 0.00002 2.09687 A77 2.09369 0.00001 0.00006 -0.00005 0.00001 2.09370 A78 2.09279 -0.00001 -0.00005 0.00002 -0.00003 2.09277 A79 2.09726 0.00001 -0.00001 0.00003 0.00002 2.09729 A80 2.09313 0.00001 0.00006 -0.00006 0.00000 2.09313 A81 2.08879 0.00002 0.00006 0.00000 0.00006 2.08885 A82 2.09661 0.00001 -0.00001 -0.00002 -0.00003 2.09658 A83 2.09779 -0.00003 -0.00005 0.00002 -0.00003 2.09776 A84 3.14267 -0.00013 -0.00059 -0.00104 -0.00164 3.14103 A85 3.14149 -0.00003 -0.00032 0.00047 0.00014 3.14163 D1 0.00891 0.00000 -0.00003 0.00034 0.00031 0.00922 D2 3.11305 0.00000 -0.00019 0.00025 0.00006 3.11310 D3 -0.00577 -0.00000 0.00006 -0.00033 -0.00027 -0.00604 D4 3.13231 -0.00000 0.00010 -0.00013 -0.00003 3.13228 D5 -2.77798 0.00001 -0.00077 0.00064 -0.00013 -2.77811 D6 -0.69800 0.00001 -0.00073 0.00060 -0.00013 -0.69813 D7 1.42865 0.00001 -0.00083 0.00079 -0.00004 1.42861 D8 -3.14159 0.00001 0.00030 0.00013 0.00042 -3.14117 D9 -0.00351 0.00000 0.00017 -0.00004 0.00013 -0.00338 D10 -1.00620 0.00000 0.00026 -0.00017 0.00009 -1.00611 D11 1.08700 -0.00000 0.00037 -0.00035 0.00001 1.08701 D12 3.13376 0.00000 0.00029 -0.00018 0.00011 3.13387 D13 2.13974 0.00000 0.00042 0.00003 0.00045 2.14019 D14 -2.05025 -0.00000 0.00053 -0.00015 0.00037 -2.04988 D15 -0.00349 0.00001 0.00045 0.00002 0.00047 -0.00302 D16 -0.00012 -0.00000 -0.00024 0.00024 0.00000 -0.00012 D17 -3.13684 0.00000 -0.00004 0.00005 0.00002 -3.13683 D18 3.13752 -0.00001 -0.00038 0.00005 -0.00033 3.13719 D19 0.00079 -0.00000 -0.00018 -0.00013 -0.00031 0.00048 D20 -0.00942 -0.00000 -0.00002 -0.00024 -0.00026 -0.00968 D21 -3.11091 -0.00000 0.00016 -0.00015 0.00001 -3.11091 D22 0.00492 0.00000 0.00007 -0.00002 0.00005 0.00497 D23 -3.13425 0.00000 -0.00005 0.00015 0.00010 -3.13415 D24 0.00612 -0.00000 -0.00006 -0.00017 -0.00023 0.00590 D25 -3.13864 -0.00000 -0.00001 0.00005 0.00004 -3.13860 D26 0.00360 0.00000 0.00019 -0.00032 -0.00013 0.00347 D27 3.14011 -0.00000 -0.00002 -0.00013 -0.00015 3.13996 D28 -0.00623 0.00000 -0.00008 0.00031 0.00023 -0.00600 D29 3.13860 -0.00000 -0.00013 0.00009 -0.00004 3.13856 D30 -0.92201 0.00002 -0.00050 0.00015 -0.00035 -0.92236 D31 1.26631 0.00000 -0.00028 -0.00020 -0.00048 1.26583 D32 -2.97590 0.00001 -0.00038 -0.00002 -0.00041 -2.97631 D33 -2.98868 -0.00001 -0.00041 -0.00011 -0.00052 -2.98921 D34 -0.80037 -0.00003 -0.00019 -0.00046 -0.00065 -0.80102 D35 1.24061 -0.00002 -0.00029 -0.00028 -0.00058 1.24003 D36 1.16520 0.00001 -0.00053 0.00023 -0.00031 1.16489 D37 -2.92967 -0.00000 -0.00031 -0.00012 -0.00044 -2.93011 D38 -0.88870 0.00001 -0.00041 0.00005 -0.00036 -0.88905 D39 1.14126 0.00001 0.00025 0.00005 0.00030 1.14156 D40 -0.94545 0.00000 0.00021 0.00004 0.00025 -0.94521 D41 -3.04059 0.00000 0.00019 0.00005 0.00024 -3.04035 D42 -3.09416 0.00001 0.00024 0.00015 0.00039 -3.09378 D43 1.10230 0.00001 0.00020 0.00013 0.00033 1.10264 D44 -0.99284 0.00001 0.00018 0.00014 0.00033 -0.99251 D45 -0.98000 0.00000 0.00039 -0.00027 0.00012 -0.97988 D46 -3.06672 -0.00001 0.00036 -0.00029 0.00007 -3.06665 D47 1.12133 -0.00000 0.00034 -0.00027 0.00006 1.12139 D48 -3.10404 -0.00001 0.00044 -0.00029 0.00015 -3.10389 D49 0.04748 -0.00001 0.00020 0.00003 0.00023 0.04771 D50 1.12561 -0.00001 0.00042 -0.00029 0.00013 1.12574 D51 -2.00606 -0.00000 0.00018 0.00004 0.00021 -2.00584 D52 -0.99662 0.00002 0.00026 0.00012 0.00038 -0.99624 D53 2.15490 0.00002 0.00002 0.00044 0.00046 2.15536 D54 1.12945 0.00001 0.00034 -0.00034 0.00000 1.12945 D55 -0.97999 0.00000 0.00032 -0.00038 -0.00006 -0.98005 D56 -3.06182 0.00001 0.00036 -0.00038 -0.00002 -3.06184 D57 -1.09155 0.00000 0.00011 -0.00005 0.00006 -1.09148 D58 3.08220 -0.00000 0.00009 -0.00009 0.00000 3.08220 D59 1.00037 0.00000 0.00014 -0.00009 0.00005 1.00041 D60 -3.12022 -0.00001 0.00031 -0.00041 -0.00010 -3.12032 D61 1.05352 -0.00001 0.00029 -0.00045 -0.00016 1.05336 D62 -1.02831 -0.00001 0.00033 -0.00045 -0.00012 -1.02842 D63 1.92028 -0.00000 -0.00012 0.00022 0.00009 1.92037 D64 -1.26401 -0.00000 -0.00031 0.00012 -0.00019 -1.26420 D65 -2.16022 -0.00000 0.00010 -0.00009 0.00002 -2.16020 D66 0.93868 -0.00000 -0.00009 -0.00019 -0.00027 0.93841 D67 -0.11576 0.00001 -0.00010 0.00028 0.00017 -0.11559 D68 2.98314 0.00000 -0.00029 0.00018 -0.00011 2.98302 D69 0.00689 0.00000 -0.00005 0.00009 0.00003 0.00692 D70 -3.13528 0.00000 -0.00013 0.00022 0.00010 -3.13519 D71 3.13900 -0.00000 0.00017 -0.00022 -0.00005 3.13896 D72 -0.00317 0.00000 0.00010 -0.00009 0.00001 -0.00315 D73 3.13523 0.00000 0.00008 -0.00013 -0.00005 3.13519 D74 0.00279 0.00000 0.00008 -0.00015 -0.00007 0.00273 D75 0.00287 0.00000 -0.00014 0.00017 0.00003 0.00290 D76 -3.12957 0.00000 -0.00014 0.00015 0.00001 -3.12956 D77 -3.14061 -0.00000 -0.00008 0.00009 0.00001 -3.14060 D78 0.00145 0.00000 -0.00006 0.00010 0.00004 0.00148 D79 0.00154 -0.00000 -0.00001 -0.00004 -0.00005 0.00149 D80 -3.13958 -0.00000 0.00001 -0.00003 -0.00003 -3.13961 D81 -0.00104 -0.00000 0.00009 -0.00013 -0.00004 -0.00108 D82 -3.14025 0.00000 0.00003 -0.00002 0.00001 -3.14024 D83 3.13131 -0.00000 0.00009 -0.00011 -0.00002 3.13129 D84 -0.00790 0.00000 0.00004 -0.00000 0.00003 -0.00786 D85 0.00194 -0.00000 -0.00009 0.00027 0.00019 0.00212 D86 -3.13576 -0.00000 -0.00013 0.00005 -0.00008 -3.13584 D87 3.14091 -0.00000 0.00005 0.00009 0.00013 3.14105 D88 0.00322 -0.00000 0.00001 -0.00014 -0.00013 0.00309 D89 -3.03576 -0.00001 -0.00028 -0.00090 -0.00117 -3.03693 D90 0.10709 -0.00002 -0.00022 -0.00104 -0.00126 0.10583 D91 0.10857 -0.00001 -0.00042 -0.00070 -0.00112 0.10745 D92 -3.03177 -0.00002 -0.00036 -0.00085 -0.00121 -3.03298 D93 -3.14134 -0.00000 0.00006 -0.00013 -0.00007 -3.14141 D94 0.00053 0.00000 -0.00006 0.00009 0.00004 0.00057 D95 -0.00022 -0.00000 0.00005 -0.00014 -0.00009 -0.00032 D96 -3.14153 0.00000 -0.00007 0.00008 0.00001 -3.14152 D97 3.14112 0.00000 -0.00010 0.00021 0.00011 3.14123 D98 -0.00076 0.00000 0.00002 -0.00001 0.00001 -0.00075 D99 -0.00283 0.00000 -0.00005 0.00011 0.00006 -0.00278 D100 3.13847 -0.00000 0.00007 -0.00012 -0.00005 3.13842 D101 -3.13610 -0.00000 0.00002 -0.00012 -0.00010 -3.13620 D102 0.01226 -0.00000 -0.00002 -0.00014 -0.00016 0.01209 D103 0.00426 0.00000 -0.00004 0.00002 -0.00002 0.00424 D104 -3.13057 -0.00000 -0.00008 0.00000 -0.00008 -3.13065 D105 3.13711 0.00000 -0.00001 0.00009 0.00008 3.13719 D106 -0.00310 0.00000 -0.00002 0.00008 0.00007 -0.00304 D107 -0.00327 -0.00000 0.00005 -0.00005 -0.00000 -0.00327 D108 3.13971 -0.00000 0.00004 -0.00006 -0.00002 3.13969 D109 -0.00238 -0.00000 0.00001 0.00002 0.00003 -0.00235 D110 -3.14044 0.00000 -0.00001 0.00001 -0.00001 -3.14045 D111 3.13257 0.00000 0.00005 0.00004 0.00009 3.13266 D112 -0.00549 0.00000 0.00002 0.00003 0.00005 -0.00544 D113 0.00042 0.00000 -0.00002 0.00003 0.00001 0.00043 D114 -3.13994 -0.00000 -0.00000 0.00001 0.00000 -3.13994 D115 3.14062 0.00000 -0.00002 0.00005 0.00003 3.14065 D116 0.00026 -0.00000 0.00000 0.00002 0.00002 0.00028 D117 -0.00056 0.00000 0.00001 -0.00003 -0.00002 -0.00058 D118 3.14147 0.00000 -0.00001 -0.00000 -0.00002 3.14145 D119 3.13751 0.00000 0.00004 -0.00002 0.00002 3.13753 D120 -0.00364 0.00000 0.00001 0.00001 0.00002 -0.00363 D121 0.00153 -0.00000 -0.00001 0.00001 -0.00000 0.00153 D122 -3.14050 -0.00000 0.00002 -0.00002 -0.00000 -3.14050 D123 -3.14129 0.00000 -0.00003 0.00004 0.00001 -3.14128 D124 -0.00014 -0.00000 0.00000 0.00001 0.00001 -0.00013 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006458 0.001800 NO RMS Displacement 0.001188 0.001200 YES Predicted change in Energy=-3.007829D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750988 -1.696488 2.557288 2 9 0 -3.579655 -1.143363 1.752325 3 9 0 -7.060516 -1.208926 -1.393336 4 8 0 -0.920678 0.297443 -1.306735 5 7 0 -2.142928 2.083192 0.703643 6 7 0 1.562180 -1.011529 0.218694 7 7 0 -1.829818 2.806508 -0.406269 8 7 0 -3.454612 3.839527 0.765986 9 7 0 8.716499 0.914391 -1.614115 10 6 0 -1.589288 -0.201946 -0.158716 11 6 0 -0.887812 -1.552383 0.237437 12 6 0 -1.452263 0.830333 0.994584 13 6 0 -3.075198 -0.472225 -0.479225 14 6 0 -0.811542 -2.525202 -0.952853 15 6 0 0.483698 -1.366058 0.847187 16 6 0 -3.992259 -0.927156 0.469609 17 6 0 -3.577375 -0.278990 -1.770708 18 6 0 2.668979 -0.965038 1.046838 19 6 0 -5.326557 -1.181978 0.199108 20 6 0 -4.910130 -0.520038 -2.096935 21 6 0 -3.112936 2.717907 1.386068 22 6 0 2.414785 -1.304447 2.352530 23 6 0 -5.757738 -0.967721 -1.099136 24 6 0 3.973953 -0.569358 0.487235 25 6 0 -2.645817 3.845813 -0.324937 26 6 0 5.150223 -0.625790 1.254696 27 6 0 4.061996 -0.121892 -0.841396 28 6 0 6.370663 -0.245363 0.720345 29 6 0 5.278461 0.260506 -1.387533 30 6 0 6.443905 0.202359 -0.608898 31 6 0 7.699133 0.595781 -1.164488 32 1 0 -1.514010 -2.006051 1.007329 33 1 0 -0.395057 1.052951 1.140601 34 1 0 -1.863003 0.444313 1.924691 35 1 0 -0.176791 -2.123387 -1.741490 36 1 0 -1.805528 -2.713136 -1.362437 37 1 0 -0.393962 -3.478268 -0.621840 38 1 0 -1.098726 1.253490 -1.371044 39 1 0 -2.897696 0.062034 -2.539325 40 1 0 -5.996007 -1.532228 0.973262 41 1 0 -5.281152 -0.366253 -3.101891 42 1 0 -3.527197 2.339986 2.307814 43 1 0 3.092508 -1.343593 3.190163 44 1 0 -2.651948 4.625308 -1.071422 45 1 0 5.119608 -0.975438 2.278794 46 1 0 3.163856 -0.075953 -1.442011 47 1 0 7.267964 -0.295628 1.324202 48 1 0 5.330401 0.604798 -2.412910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439412 0.000000 3 F 8.767254 4.692107 0.000000 4 O 4.658422 4.301619 6.322520 0.000000 5 N 5.108496 3.684369 6.278379 2.953712 0.000000 6 N 2.568312 5.367297 8.774309 3.194514 4.851835 7 N 5.976637 4.829382 6.667699 2.816519 1.361296 8 N 7.179365 5.081111 6.569025 4.823209 2.192969 9 N 9.363047 12.913662 15.920786 9.661795 11.165359 10 C 3.884228 2.915459 5.698476 1.419287 2.504404 11 C 2.843966 3.115798 6.393720 2.409855 3.874283 12 C 3.698808 2.999240 6.427538 2.421285 1.459904 13 C 5.035765 2.384265 4.154647 2.432923 2.966220 14 C 3.930567 4.109734 6.401272 2.846835 5.074827 15 C 1.762122 4.168897 7.871454 3.062496 4.337868 16 C 5.239148 1.364679 3.600577 3.753618 3.540762 17 C 6.282959 3.627520 3.624839 2.757823 3.709442 18 C 2.548562 6.290862 10.033793 4.474237 5.706482 19 C 6.539288 2.337871 2.354404 4.885491 4.588179 20 C 7.422538 4.120133 2.365117 4.148303 4.719899 21 C 5.982353 3.906581 6.223222 4.232709 1.345170 22 C 1.721581 6.026566 10.189306 5.203996 5.913347 23 C 7.500936 3.592454 1.357190 5.004087 5.062108 24 C 3.992874 7.680295 11.211829 5.284608 6.670764 25 C 7.110739 5.484428 6.795692 4.065829 2.101834 26 C 4.711307 8.759355 12.508168 6.653504 7.799506 27 C 4.999318 8.134225 11.189127 5.021894 6.763921 28 C 6.087764 10.043914 13.630578 7.587314 8.826306 29 C 6.315809 9.502409 12.426166 6.199775 7.922891 30 C 6.785253 10.385475 13.600605 7.398182 8.887857 31 C 8.208705 11.778942 14.871334 8.626145 10.127609 32 H 2.761959 2.359267 6.096092 3.318587 4.148455 33 H 3.298459 3.916588 7.480994 2.614674 2.075423 34 H 3.437463 2.344636 6.384093 3.369223 2.062824 35 H 4.418428 4.974603 6.952922 2.569591 5.247826 36 H 4.788903 3.913240 5.466123 3.138415 5.233287 37 H 3.820014 4.608371 7.084354 3.873307 5.978765 38 H 5.249343 4.653530 6.450343 0.974609 2.466392 39 H 6.510051 4.509579 4.500855 2.341645 3.895074 40 H 6.932392 2.568446 2.615051 5.857052 5.290575 41 H 8.377502 5.202153 2.606797 4.762018 5.507297 42 H 5.887123 3.527752 6.227169 4.902130 2.134363 43 H 2.451077 6.828267 11.140489 6.246658 6.733159 44 H 8.044415 6.489357 7.319658 4.667236 3.142023 45 H 4.436475 8.716797 12.723776 7.138718 8.036214 46 H 4.943931 7.537777 10.287069 4.103796 6.117818 47 H 6.778930 10.889113 14.612476 8.621335 9.726703 48 H 7.139315 9.989712 12.564392 6.355634 8.230990 6 7 8 9 10 6 N 0.000000 7 N 5.145254 0.000000 8 N 7.000034 2.254166 0.000000 9 N 7.632341 10.782570 12.741948 0.000000 10 C 3.275609 3.028190 4.546209 10.467743 0.000000 11 C 2.509051 4.505736 5.995041 10.087419 1.572477 12 C 3.616812 2.451572 3.621727 10.498385 1.553859 13 C 4.720510 3.508045 4.503966 11.927061 1.543925 14 C 3.049309 5.455527 7.102816 10.151435 2.575473 15 C 1.297620 4.932932 6.528016 8.890302 2.581524 16 C 5.560744 4.402676 4.806055 13.009448 2.587468 17 C 5.559619 3.799467 4.838601 12.352653 2.560653 18 C 1.383108 6.047748 7.788522 6.869164 4.490936 19 C 6.890873 5.338697 5.388974 14.313978 3.880165 20 C 6.891625 4.838654 5.414854 13.710424 3.858220 21 C 6.093289 2.206062 1.326377 12.336503 3.637775 22 C 2.316461 6.521317 7.964133 7.769757 4.853294 23 C 7.437727 5.491213 5.647362 14.605173 4.341287 24 C 2.466633 6.773373 8.642890 5.395269 5.612655 25 C 6.449539 1.323867 1.358051 11.804975 4.186674 26 C 3.754484 7.953644 9.706754 4.829136 6.899159 27 C 2.857328 6.593811 8.647307 4.830670 5.692932 28 C 4.894913 8.822192 10.640697 3.506804 8.008461 29 C 4.243675 7.613976 9.680578 3.506995 6.992126 30 C 5.098007 8.676240 10.634845 2.584982 8.055949 31 C 6.492983 9.811377 11.775170 1.157026 9.376711 32 H 3.327757 5.025805 6.164005 10.957384 2.149447 33 H 2.990447 2.743412 4.155263 9.519880 2.165452 34 H 4.094116 3.318801 3.924703 11.165571 2.198445 35 H 2.846500 5.368349 7.251750 9.398666 2.862211 36 H 4.091075 5.601903 7.084282 11.132625 2.793166 37 H 3.258495 6.450315 8.052563 10.162704 3.518178 38 H 3.839010 1.969049 4.099351 9.824089 1.956702 39 H 5.352542 3.636266 5.050217 11.682126 2.729270 40 H 7.613586 6.171293 5.946209 15.137315 4.740274 41 H 7.633732 5.407818 5.998775 14.134630 4.724313 42 H 6.441958 3.234962 2.152005 12.935298 4.037410 43 H 3.358839 7.374751 8.695179 7.733618 5.868352 44 H 7.155223 2.103892 2.153552 11.971091 5.026397 45 H 4.111035 8.355070 9.949358 5.627061 7.179765 46 H 2.489700 5.858167 8.000647 5.642893 4.924947 47 H 5.855820 9.766648 11.505857 3.492292 8.981021 48 H 4.872099 7.755184 9.886622 3.492790 7.322180 11 12 13 14 15 11 C 0.000000 12 C 2.563047 0.000000 13 C 2.542636 2.550037 0.000000 14 C 1.539151 3.932258 3.092438 0.000000 15 C 1.512465 2.931519 3.901800 2.502280 0.000000 16 C 3.175280 3.133041 1.395797 3.833290 4.513246 17 C 3.589976 3.659718 1.399089 3.655706 4.952515 18 C 3.694708 4.495634 5.963833 4.306612 2.230725 19 C 4.454338 4.437604 2.456116 4.849395 5.849184 20 C 4.763829 4.830925 2.446681 4.704044 6.202981 21 C 4.950344 2.544412 3.695630 6.185237 5.468541 22 C 3.929661 4.621186 6.233084 4.777550 2.449276 23 C 5.083742 5.114076 2.797468 5.187677 6.549990 24 C 4.966438 5.626754 7.115758 5.366577 3.598080 25 C 5.705030 3.501261 4.342076 6.659480 6.191231 26 C 6.192840 6.766149 8.407593 6.635035 4.742417 27 C 5.264104 5.889364 7.154959 5.435043 4.147708 28 C 7.391006 7.901297 9.524427 7.718894 5.994031 29 C 6.629481 7.162529 8.434781 6.710980 5.534387 30 C 7.586137 8.081768 9.543856 7.758827 6.332786 31 C 8.961899 9.405565 10.848798 9.067354 7.743265 32 H 1.091179 2.837085 2.645709 2.145995 2.103823 33 H 2.801121 1.090213 3.483268 4.166436 2.590349 34 H 2.790093 1.087574 2.843989 4.266597 3.153643 35 H 2.178933 4.223433 3.566568 1.089179 2.776875 36 H 2.179253 4.270423 2.722830 1.091369 3.455085 37 H 2.165936 4.721956 4.030591 1.091915 2.718411 38 H 3.241083 2.429042 2.771258 3.812593 3.779768 39 H 3.788982 3.894621 2.135638 3.682760 4.994170 40 H 5.160959 5.121305 3.429935 5.619128 6.483062 41 H 5.644417 5.733526 3.428679 5.408959 7.058918 42 H 5.138418 2.882529 3.985024 6.455756 5.652917 43 H 4.960356 5.495586 7.229404 5.813982 3.506555 44 H 6.556612 4.484358 5.149241 7.384508 7.029211 45 H 6.370958 6.935379 8.661104 6.929924 4.867622 46 H 4.627787 5.297820 6.325328 4.694879 3.753405 47 H 8.323291 8.798795 10.500692 8.685298 6.884739 48 H 7.095347 7.593841 8.692135 7.046427 6.164661 16 17 18 19 20 16 C 0.000000 17 C 2.368811 0.000000 18 C 6.686309 6.886666 0.000000 19 C 1.385083 2.784815 8.043277 0.000000 20 C 2.755971 1.393112 8.217312 2.425570 0.000000 21 C 3.859999 4.377480 6.863650 4.638760 5.083847 22 C 6.688644 7.345654 1.372824 8.036206 8.606242 23 C 2.362101 2.383136 8.695675 1.384652 1.383641 24 C 7.974263 7.887026 1.474000 9.325117 9.252421 25 C 5.022494 4.469010 7.298843 5.721859 5.227594 26 C 9.181077 9.243609 2.512940 10.544503 10.604495 27 C 8.199891 7.697292 2.493355 9.505334 9.068293 28 C 10.388352 10.255240 3.785101 11.746229 11.630511 29 C 9.529206 8.880524 3.773263 10.819639 10.243040 30 C 10.552370 10.099879 4.284197 11.879101 11.473893 31 C 11.902868 11.326622 5.712142 13.216975 12.692833 32 H 2.755881 3.867520 4.310762 3.983445 4.835114 33 H 4.160639 4.514082 3.670067 5.495545 5.774237 34 H 2.920946 4.137416 4.826568 4.197460 5.136967 35 H 4.569215 3.868673 4.149090 5.583213 5.010146 36 H 3.365696 3.038288 5.374167 4.144938 3.871397 37 H 4.543917 4.657188 4.299119 5.502491 5.596678 38 H 4.063957 2.941416 4.996361 5.125567 4.266042 39 H 3.351156 1.081219 6.700994 3.865998 2.141122 40 H 2.152855 3.866491 8.683842 1.081736 3.410245 41 H 3.838159 2.163913 8.987496 3.400597 1.082240 42 H 3.777498 4.847256 7.134832 4.482027 5.430842 43 H 7.600576 8.380391 2.217323 8.936061 9.626726 44 H 5.916170 5.039599 8.003203 6.518616 5.711886 45 H 9.289866 9.618785 2.742883 10.653174 10.952170 46 H 7.455791 6.752294 2.688818 8.718009 8.112668 47 H 11.310251 11.278303 4.655717 12.675702 12.651502 48 H 9.877641 8.974519 4.638686 11.116923 10.306967 21 22 23 24 25 21 C 0.000000 22 C 6.904280 0.000000 23 C 5.172531 8.877922 0.000000 24 C 7.863715 2.539820 9.868185 0.000000 25 C 2.101883 7.700890 5.783904 7.998420 0.000000 26 C 8.915008 3.024639 11.164276 1.405628 9.125169 27 C 8.031544 3.783240 9.859464 1.404720 7.810517 28 C 9.958052 4.408476 12.285374 2.429718 9.956267 29 C 9.173179 4.963647 11.108078 2.430056 8.762289 30 C 10.081720 5.222483 12.267416 2.810288 9.796859 31 C 11.309712 6.626056 13.547552 4.238243 10.875916 32 H 5.001579 4.211560 4.850212 5.696694 6.107392 33 H 3.196748 3.862811 6.152876 4.706063 3.874765 34 H 2.649845 4.641194 5.128970 6.096218 4.152569 35 H 6.468438 4.914053 5.735429 4.960937 6.613173 36 H 6.225738 5.796242 4.328482 6.435796 6.693452 37 H 7.058123 4.632648 5.941443 5.363813 7.668192 38 H 3.715269 5.723007 5.168569 5.701583 3.194992 39 H 4.744334 7.349828 3.363685 7.535137 4.391349 40 H 5.152296 8.526177 2.161082 10.028133 6.467799 41 H 5.861312 9.479365 2.144743 9.928749 5.691921 42 H 1.078912 6.970727 5.246289 8.249002 3.158437 43 H 7.632698 1.078179 9.842063 2.946558 8.497896 44 H 3.144828 8.518053 6.397552 8.562508 1.079300 45 H 9.067112 2.725757 11.389781 2.164973 9.503983 46 H 7.429791 4.058183 8.972605 2.149813 7.097915 47 H 10.809639 5.062462 13.266242 3.409684 10.869878 48 H 9.496705 5.903851 11.275888 3.410196 8.859112 26 27 28 29 30 26 C 0.000000 27 C 2.414902 0.000000 28 C 1.385542 2.790022 0.000000 29 C 2.789863 1.387184 2.427336 0.000000 30 C 2.415041 2.415095 1.404530 1.402824 0.000000 31 C 3.720434 3.721318 2.454578 2.453938 1.427956 32 H 6.810163 6.169253 8.083962 7.550517 8.415324 33 H 5.794940 5.017359 6.901971 6.261648 7.110250 34 H 7.125964 6.563341 8.349812 7.874333 8.688057 35 H 6.292615 4.773203 7.242703 5.963891 7.108127 36 H 7.719383 6.435361 8.790790 7.682843 8.781861 37 H 6.511222 5.582923 7.616645 6.836746 7.765540 38 H 7.033887 5.367053 7.900142 6.454053 7.653563 39 H 8.923940 7.166179 9.829671 8.259271 9.540008 40 H 11.186568 10.317241 12.436017 11.657653 12.659520 41 H 11.307555 9.615819 12.263315 10.716215 12.000638 42 H 9.230520 8.577541 10.352377 9.773404 10.606579 43 H 2.914699 4.322722 4.248813 5.320416 5.296668 44 H 9.688072 8.225927 10.408717 9.057749 10.124770 45 H 1.082575 3.403332 2.127654 3.872305 3.388175 46 H 3.394142 1.081436 3.871446 2.141897 3.395623 47 H 2.144449 3.872754 1.082737 3.408946 2.159615 48 H 3.872744 2.146296 3.409136 1.082882 2.157848 31 32 33 34 35 31 C 0.000000 32 H 9.816737 0.000000 33 H 8.428425 3.259956 0.000000 34 H 10.049896 2.639628 1.772033 0.000000 35 H 8.352064 3.059073 4.294556 4.783020 0.000000 36 H 10.066116 2.490129 4.736881 4.558289 1.773209 37 H 9.076923 2.464979 4.861908 4.901994 1.771012 38 H 8.824827 4.056319 2.616052 3.478614 3.520012 39 H 10.698965 4.332473 4.559274 4.598279 3.579934 40 H 14.023383 4.507102 6.171045 4.679066 6.448459 41 H 13.159287 5.810851 6.624712 6.132478 5.567110 42 H 11.879798 4.963085 3.581779 2.551450 6.895199 43 H 6.629114 5.140391 4.701833 5.418036 5.968047 44 H 11.108134 7.042091 4.769522 5.203830 7.219438 45 H 4.580270 6.832545 5.985096 7.134279 6.747763 46 H 4.593145 5.622008 4.539843 6.072452 3.929579 47 H 2.678450 8.952599 7.782947 9.180559 8.256121 48 H 2.677598 8.084586 6.753455 8.401524 6.182472 36 37 38 39 40 36 H 0.000000 37 H 1.768172 0.000000 38 H 4.029114 4.842265 0.000000 39 H 3.206160 4.741221 2.453720 0.000000 40 H 4.940663 6.141200 6.102406 4.947673 0.000000 41 H 4.540212 6.302374 4.807503 2.486116 4.298533 42 H 6.478342 7.228562 4.540037 5.392596 4.782268 43 H 6.825874 5.589603 6.716836 8.407459 9.356887 44 H 7.392826 8.424285 3.724437 4.799855 7.299227 45 H 8.014716 6.713962 7.546993 9.411046 11.205861 46 H 5.626353 4.990641 4.465653 6.161620 9.584226 47 H 9.766813 8.521818 8.925560 10.880966 13.326112 48 H 7.939375 7.255873 6.545224 8.246949 12.013350 41 42 43 44 45 41 H 0.000000 42 H 6.298015 0.000000 43 H 10.519663 7.626780 0.000000 44 H 5.995932 4.172289 9.315990 0.000000 45 H 11.725983 9.260675 2.252835 10.148369 0.000000 46 H 8.611483 8.041650 4.803023 7.487508 4.298654 47 H 13.306976 11.155691 4.691959 11.329576 2.447207 48 H 10.678141 10.185929 6.340254 9.037809 4.955166 46 47 48 46 H 0.000000 47 H 4.954179 0.000000 48 H 2.469815 4.304756 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): 0.2702296 0.0615983 0.0586315 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 3072.9782869607 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.01D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-97453.chk" B after Tr= 0.000022 -0.000023 -0.000038 Rot= 1.000000 -0.000023 0.000003 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= 42729228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2383 2280. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2748 1913. Error on total polarization charges = 0.02223 SCF Done: E(RB3LYP) = -1795.82538495 A.U. after 9 cycles NFock= 9 Conv=0.67D-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 0.000024513 0.000012293 0.000061301 2 9 0.000010323 -0.000006038 0.000019899 3 9 0.000049872 0.000009646 0.000008707 4 8 -0.000052839 -0.000010317 0.000016264 5 7 0.000028260 -0.000016308 -0.000035591 6 7 -0.000020640 0.000017181 -0.000010712 7 7 -0.000014795 0.000014904 0.000044639 8 7 -0.000007050 0.000023221 0.000037808 9 7 0.000037078 0.000037041 -0.000024776 10 6 0.000013928 0.000020204 -0.000056922 11 6 0.000001318 -0.000007231 0.000026990 12 6 -0.000011976 -0.000018982 0.000017312 13 6 0.000015608 -0.000004175 0.000083937 14 6 -0.000005129 0.000017229 0.000010921 15 6 0.000004221 -0.000006365 -0.000078770 16 6 0.000011578 0.000016117 -0.000059654 17 6 -0.000015245 0.000001383 -0.000016536 18 6 0.000029166 0.000014735 0.000019429 19 6 0.000015215 0.000004286 -0.000005802 20 6 0.000052685 0.000020905 -0.000006652 21 6 -0.000017119 0.000003708 0.000007258 22 6 -0.000013890 -0.000031702 -0.000032210 23 6 -0.000098827 -0.000026034 0.000011818 24 6 -0.000029071 0.000000319 0.000000035 25 6 0.000006876 -0.000021120 -0.000048551 26 6 -0.000015095 -0.000004780 0.000013112 27 6 0.000007616 -0.000021600 0.000018390 28 6 0.000040556 0.000010253 -0.000006886 29 6 -0.000007662 0.000012622 -0.000027058 30 6 0.000001335 0.000017536 0.000003311 31 6 -0.000040075 -0.000058269 0.000030094 32 1 -0.000010649 0.000009959 -0.000011129 33 1 -0.000000347 0.000001470 0.000004996 34 1 0.000002712 -0.000008997 0.000003229 35 1 0.000003197 -0.000000328 -0.000011785 36 1 0.000002587 -0.000001367 -0.000000249 37 1 0.000005315 -0.000000057 -0.000001443 38 1 0.000011283 -0.000014480 0.000012182 39 1 -0.000007987 -0.000000782 -0.000009077 40 1 0.000000863 -0.000001185 0.000001938 41 1 -0.000000284 0.000002812 -0.000000946 42 1 0.000007984 -0.000009714 -0.000001939 43 1 -0.000012162 -0.000010234 0.000001847 44 1 0.000001101 0.000001118 0.000005778 45 1 0.000008019 0.000008700 -0.000013530 46 1 -0.000003916 0.000003653 -0.000004300 47 1 -0.000008100 -0.000000566 -0.000005536 48 1 -0.000000352 -0.000000664 0.000008857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098827 RMS 0.000023595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051749 RMS 0.000011735 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= -2.94D-07 DEPred=-3.01D-07 R= 9.76D-01 Trust test= 9.76D-01 RLast= 3.72D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00174 0.00253 0.00309 0.00625 0.00755 Eigenvalues --- 0.00874 0.00950 0.01210 0.01483 0.01547 Eigenvalues --- 0.01597 0.01649 0.01754 0.01899 0.02038 Eigenvalues --- 0.02046 0.02100 0.02116 0.02127 0.02142 Eigenvalues --- 0.02152 0.02156 0.02160 0.02165 0.02188 Eigenvalues --- 0.02194 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02290 0.02362 0.02469 0.02479 0.02865 Eigenvalues --- 0.03059 0.03667 0.04664 0.04823 0.05155 Eigenvalues --- 0.05341 0.05465 0.05541 0.05639 0.05836 Eigenvalues --- 0.07063 0.07712 0.08460 0.09438 0.12986 Eigenvalues --- 0.14924 0.15858 0.15956 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16016 0.16026 0.16058 0.16131 0.16906 Eigenvalues --- 0.17604 0.18547 0.19311 0.21034 0.22037 Eigenvalues --- 0.22445 0.22854 0.23279 0.23632 0.23945 Eigenvalues --- 0.24080 0.24416 0.24724 0.24939 0.24977 Eigenvalues --- 0.24996 0.25012 0.25300 0.25654 0.25952 Eigenvalues --- 0.26416 0.26976 0.27297 0.28538 0.29790 Eigenvalues --- 0.30857 0.31328 0.32507 0.32720 0.34574 Eigenvalues --- 0.34683 0.34698 0.34847 0.35037 0.35220 Eigenvalues --- 0.35387 0.35618 0.35633 0.35683 0.35709 Eigenvalues --- 0.35790 0.35800 0.35998 0.36092 0.36278 Eigenvalues --- 0.36299 0.38137 0.40837 0.40968 0.41443 Eigenvalues --- 0.42214 0.42685 0.43755 0.45027 0.45480 Eigenvalues --- 0.45725 0.46458 0.46942 0.47229 0.47514 Eigenvalues --- 0.47557 0.48117 0.48553 0.49637 0.50057 Eigenvalues --- 0.51567 0.52221 0.53423 0.54115 0.59519 Eigenvalues --- 0.61585 0.65306 1.30418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.67993060D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56350 -0.12276 -0.07178 -0.49367 -0.00728 RFO-DIIS coefs: 0.08835 0.04602 -0.01576 -0.00014 0.01352 Iteration 1 RMS(Cart)= 0.00179851 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32993 0.00005 0.00025 -0.00003 0.00022 3.33015 R2 3.25332 -0.00003 0.00014 -0.00014 0.00000 3.25332 R3 2.57887 0.00002 0.00007 -0.00002 0.00005 2.57892 R4 2.56472 -0.00005 -0.00037 0.00013 -0.00024 2.56448 R5 2.68206 -0.00005 -0.00012 -0.00001 -0.00012 2.68194 R6 1.84174 -0.00002 -0.00000 -0.00002 -0.00003 1.84172 R7 2.57248 -0.00002 -0.00013 0.00005 -0.00007 2.57240 R8 2.75882 0.00000 -0.00012 0.00009 -0.00003 2.75879 R9 2.54200 0.00001 0.00025 -0.00014 0.00012 2.54212 R10 2.45215 -0.00000 -0.00012 0.00007 -0.00005 2.45210 R11 2.61370 0.00003 0.00001 0.00003 0.00004 2.61373 R12 2.50175 -0.00001 0.00005 -0.00003 0.00001 2.50176 R13 2.50649 0.00001 -0.00023 0.00017 -0.00006 2.50643 R14 2.56634 0.00003 -0.00004 0.00005 0.00002 2.56636 R15 2.18646 0.00005 -0.00001 0.00004 0.00003 2.18649 R16 2.97155 -0.00002 0.00031 -0.00020 0.00011 2.97166 R17 2.93637 -0.00001 0.00007 -0.00007 -0.00000 2.93637 R18 2.91759 -0.00004 0.00036 -0.00040 -0.00004 2.91755 R19 2.90857 -0.00001 0.00010 -0.00011 -0.00002 2.90856 R20 2.85815 -0.00001 -0.00001 0.00002 0.00000 2.85815 R21 2.06203 -0.00001 -0.00008 0.00004 -0.00004 2.06199 R22 2.06020 0.00000 0.00002 -0.00002 -0.00000 2.06020 R23 2.05522 0.00000 -0.00006 0.00005 -0.00000 2.05521 R24 2.63767 -0.00004 0.00006 -0.00013 -0.00007 2.63760 R25 2.64389 0.00002 0.00009 -0.00003 0.00005 2.64395 R26 2.05825 0.00001 -0.00000 0.00001 0.00001 2.05826 R27 2.06239 -0.00000 -0.00007 0.00004 -0.00003 2.06236 R28 2.06342 0.00000 -0.00003 0.00003 -0.00001 2.06341 R29 2.61743 0.00000 -0.00011 0.00005 -0.00006 2.61737 R30 2.63260 -0.00002 -0.00008 0.00001 -0.00007 2.63253 R31 2.04321 0.00000 -0.00002 0.00002 -0.00000 2.04321 R32 2.59426 -0.00001 -0.00004 0.00002 -0.00003 2.59423 R33 2.78546 -0.00001 0.00013 -0.00009 0.00004 2.78550 R34 2.61661 0.00000 0.00014 -0.00006 0.00008 2.61670 R35 2.04419 0.00000 0.00002 -0.00001 0.00001 2.04420 R36 2.61470 0.00003 0.00004 0.00004 0.00007 2.61477 R37 2.04514 0.00000 0.00004 -0.00002 0.00002 2.04516 R38 2.03885 -0.00000 -0.00003 0.00001 -0.00002 2.03883 R39 2.03746 -0.00001 0.00001 -0.00002 -0.00001 2.03745 R40 2.65625 0.00001 0.00001 0.00002 0.00003 2.65629 R41 2.65454 -0.00001 0.00018 -0.00012 0.00006 2.65460 R42 2.03958 -0.00000 -0.00004 0.00003 -0.00001 2.03957 R43 2.61830 0.00002 -0.00006 0.00007 0.00001 2.61831 R44 2.04577 -0.00001 -0.00001 -0.00003 -0.00004 2.04573 R45 2.62140 0.00001 -0.00010 0.00006 -0.00004 2.62136 R46 2.04362 0.00000 -0.00006 0.00004 -0.00002 2.04360 R47 2.65418 -0.00001 0.00008 -0.00006 0.00003 2.65420 R48 2.04608 -0.00001 0.00002 -0.00003 -0.00001 2.04606 R49 2.65095 0.00001 0.00002 0.00000 0.00002 2.65097 R50 2.04635 -0.00001 0.00004 -0.00004 -0.00000 2.04635 R51 2.69845 -0.00001 -0.00005 0.00001 -0.00005 2.69840 A1 1.55926 -0.00001 -0.00008 0.00002 -0.00006 1.55921 A2 1.88859 -0.00001 -0.00001 -0.00009 -0.00010 1.88849 A3 2.10559 0.00001 0.00002 0.00013 0.00014 2.10573 A4 1.90581 -0.00001 0.00006 -0.00012 -0.00006 1.90575 A5 2.27179 -0.00000 -0.00009 -0.00000 -0.00009 2.27170 A6 1.96521 -0.00001 0.00008 -0.00006 0.00002 1.96523 A7 1.79802 0.00002 -0.00021 0.00026 0.00005 1.79807 A8 1.79881 -0.00001 -0.00012 0.00011 -0.00001 1.79880 A9 1.87109 0.00000 -0.00022 0.00025 0.00004 1.87113 A10 1.90187 0.00002 -0.00014 0.00026 0.00012 1.90199 A11 1.92524 -0.00001 0.00035 -0.00029 0.00006 1.92530 A12 1.92218 -0.00002 -0.00025 0.00015 -0.00009 1.92209 A13 1.90847 0.00001 0.00007 -0.00014 -0.00006 1.90841 A14 1.93397 -0.00000 0.00017 -0.00022 -0.00006 1.93392 A15 1.94989 0.00001 0.00014 -0.00010 0.00005 1.94994 A16 1.98263 -0.00000 -0.00019 0.00019 -0.00000 1.98263 A17 1.85334 -0.00001 -0.00012 -0.00006 -0.00017 1.85317 A18 1.92272 -0.00001 -0.00015 0.00008 -0.00008 1.92264 A19 1.88735 0.00000 0.00029 -0.00018 0.00010 1.88746 A20 1.86206 0.00001 0.00006 0.00005 0.00011 1.86217 A21 1.96111 -0.00002 -0.00001 -0.00008 -0.00009 1.96102 A22 1.88622 0.00000 0.00022 -0.00009 0.00013 1.88635 A23 1.87168 0.00001 -0.00019 0.00014 -0.00005 1.87163 A24 1.89714 0.00001 -0.00019 0.00012 -0.00007 1.89706 A25 1.94513 0.00000 0.00009 -0.00006 0.00004 1.94517 A26 1.90093 -0.00000 0.00009 -0.00004 0.00005 1.90097 A27 2.15109 0.00002 0.00019 -0.00013 0.00006 2.15115 A28 2.10935 -0.00002 -0.00008 0.00004 -0.00004 2.10931 A29 2.02271 -0.00000 -0.00011 0.00009 -0.00002 2.02269 A30 1.93441 0.00001 -0.00002 0.00005 0.00003 1.93444 A31 1.93257 0.00000 0.00007 -0.00005 0.00002 1.93260 A32 1.91366 -0.00000 -0.00012 0.00003 -0.00009 1.91357 A33 1.89924 -0.00000 0.00007 -0.00003 0.00004 1.89927 A34 1.89508 -0.00000 0.00005 -0.00003 0.00002 1.89510 A35 1.88785 0.00000 -0.00004 0.00003 -0.00001 1.88784 A36 1.97709 -0.00000 -0.00002 0.00001 -0.00001 1.97708 A37 2.10099 -0.00002 0.00021 -0.00015 0.00006 2.10104 A38 2.20441 0.00002 -0.00020 0.00015 -0.00004 2.20437 A39 2.08512 -0.00001 0.00008 -0.00011 -0.00002 2.08509 A40 2.03273 -0.00000 -0.00013 0.00013 0.00000 2.03273 A41 2.16534 0.00001 0.00005 -0.00002 0.00002 2.16536 A42 2.13607 0.00000 0.00006 -0.00005 0.00001 2.13608 A43 2.06478 0.00001 -0.00013 0.00015 0.00002 2.06480 A44 2.08231 -0.00001 0.00006 -0.00010 -0.00003 2.08227 A45 1.99654 -0.00000 -0.00002 0.00001 -0.00001 1.99653 A46 2.08308 -0.00001 0.00008 -0.00008 0.00000 2.08308 A47 2.20357 0.00001 -0.00007 0.00008 0.00001 2.20358 A48 2.04274 0.00001 0.00009 -0.00002 0.00006 2.04281 A49 2.11295 -0.00001 0.00007 -0.00005 0.00002 2.11297 A50 2.12749 -0.00000 -0.00016 0.00007 -0.00008 2.12741 A51 2.06368 0.00001 0.00007 -0.00002 0.00005 2.06373 A52 2.11863 -0.00000 0.00009 -0.00007 0.00002 2.11865 A53 2.10088 -0.00000 -0.00016 0.00009 -0.00008 2.10080 A54 1.92580 0.00001 0.00002 0.00001 0.00003 1.92583 A55 2.14720 -0.00001 0.00001 -0.00009 -0.00007 2.14713 A56 2.21017 0.00001 -0.00004 0.00008 0.00004 2.21022 A57 1.92663 0.00002 0.00004 0.00002 0.00006 1.92669 A58 2.10228 -0.00002 0.00002 -0.00011 -0.00009 2.10219 A59 2.25427 0.00001 -0.00006 0.00009 0.00003 2.25430 A60 2.06537 0.00002 0.00008 -0.00001 0.00007 2.06545 A61 2.08198 0.00001 0.00007 -0.00002 0.00005 2.08204 A62 2.13583 -0.00002 -0.00016 0.00003 -0.00013 2.13570 A63 2.12094 0.00002 -0.00012 0.00015 0.00003 2.12097 A64 2.09449 -0.00001 0.00004 -0.00008 -0.00004 2.09445 A65 2.06776 -0.00001 0.00009 -0.00008 0.00001 2.06776 A66 1.99632 -0.00001 0.00024 -0.00026 -0.00002 1.99631 A67 2.12703 0.00000 -0.00019 0.00016 -0.00003 2.12700 A68 2.15982 0.00000 -0.00005 0.00009 0.00005 2.15987 A69 2.11241 0.00000 -0.00004 0.00004 -0.00000 2.11241 A70 2.10110 0.00001 0.00006 0.00001 0.00007 2.10117 A71 2.06965 -0.00001 -0.00002 -0.00005 -0.00007 2.06958 A72 2.11198 0.00001 -0.00006 0.00006 0.00001 2.11199 A73 2.07920 -0.00000 -0.00005 0.00001 -0.00004 2.07915 A74 2.09201 -0.00001 0.00011 -0.00007 0.00004 2.09204 A75 2.09260 -0.00001 -0.00006 0.00001 -0.00004 2.09256 A76 2.09687 0.00000 0.00003 -0.00001 0.00002 2.09689 A77 2.09370 0.00001 0.00003 -0.00001 0.00003 2.09373 A78 2.09277 -0.00000 -0.00005 0.00001 -0.00004 2.09273 A79 2.09729 0.00000 0.00002 -0.00000 0.00002 2.09731 A80 2.09313 0.00000 0.00003 -0.00001 0.00001 2.09314 A81 2.08885 0.00000 0.00012 -0.00006 0.00007 2.08891 A82 2.09658 -0.00001 -0.00009 0.00003 -0.00005 2.09652 A83 2.09776 0.00000 -0.00003 0.00002 -0.00001 2.09775 A84 3.14103 0.00002 -0.00041 0.00074 0.00032 3.14136 A85 3.14163 -0.00004 0.00008 -0.00117 -0.00109 3.14054 D1 0.00922 -0.00001 0.00001 -0.00019 -0.00018 0.00904 D2 3.11310 -0.00001 -0.00023 0.00008 -0.00015 3.11296 D3 -0.00604 0.00001 -0.00012 0.00037 0.00024 -0.00580 D4 3.13228 0.00000 0.00026 0.00001 0.00027 3.13256 D5 -2.77811 0.00001 -0.00096 0.00008 -0.00088 -2.77899 D6 -0.69813 0.00001 -0.00145 0.00055 -0.00090 -0.69904 D7 1.42861 0.00000 -0.00112 0.00025 -0.00086 1.42775 D8 -3.14117 -0.00001 0.00074 -0.00016 0.00057 -3.14059 D9 -0.00338 -0.00001 -0.00024 0.00018 -0.00006 -0.00344 D10 -1.00611 0.00000 0.00066 0.00013 0.00079 -1.00532 D11 1.08701 -0.00000 0.00056 0.00018 0.00074 1.08775 D12 3.13387 0.00000 0.00067 0.00016 0.00084 3.13471 D13 2.14019 0.00000 0.00186 -0.00029 0.00158 2.14176 D14 -2.04988 0.00000 0.00176 -0.00024 0.00152 -2.04836 D15 -0.00302 0.00000 0.00188 -0.00026 0.00162 -0.00139 D16 -0.00012 -0.00000 0.00028 -0.00033 -0.00005 -0.00016 D17 -3.13683 0.00000 0.00021 -0.00020 0.00002 -3.13681 D18 3.13719 -0.00000 -0.00082 0.00005 -0.00076 3.13643 D19 0.00048 0.00000 -0.00089 0.00019 -0.00070 -0.00022 D20 -0.00968 0.00001 0.00011 -0.00004 0.00007 -0.00962 D21 -3.11091 0.00000 0.00035 -0.00032 0.00003 -3.11088 D22 0.00497 0.00000 -0.00021 0.00034 0.00013 0.00510 D23 -3.13415 -0.00000 -0.00019 0.00014 -0.00005 -3.13420 D24 0.00590 0.00001 0.00012 0.00003 0.00015 0.00605 D25 -3.13860 -0.00000 0.00022 -0.00020 0.00002 -3.13857 D26 0.00347 0.00001 -0.00019 0.00032 0.00013 0.00360 D27 3.13996 0.00001 -0.00012 0.00018 0.00006 3.14003 D28 -0.00600 -0.00001 0.00004 -0.00022 -0.00018 -0.00618 D29 3.13856 0.00000 -0.00006 0.00002 -0.00005 3.13851 D30 -0.92236 0.00001 0.00004 0.00010 0.00015 -0.92221 D31 1.26583 0.00001 -0.00020 0.00028 0.00008 1.26591 D32 -2.97631 0.00001 -0.00031 0.00041 0.00010 -2.97620 D33 -2.98921 -0.00000 0.00047 -0.00044 0.00003 -2.98918 D34 -0.80102 -0.00001 0.00023 -0.00026 -0.00004 -0.80106 D35 1.24003 -0.00000 0.00012 -0.00013 -0.00001 1.24002 D36 1.16489 0.00001 0.00038 -0.00017 0.00020 1.16510 D37 -2.93011 0.00000 0.00013 0.00000 0.00014 -2.92997 D38 -0.88905 0.00000 0.00002 0.00013 0.00016 -0.88890 D39 1.14156 -0.00001 0.00090 -0.00047 0.00043 1.14199 D40 -0.94521 -0.00000 0.00076 -0.00039 0.00036 -0.94484 D41 -3.04035 -0.00000 0.00072 -0.00039 0.00033 -3.04002 D42 -3.09378 -0.00000 0.00041 0.00008 0.00049 -3.09329 D43 1.10264 0.00000 0.00027 0.00016 0.00043 1.10306 D44 -0.99251 0.00000 0.00023 0.00016 0.00039 -0.99212 D45 -0.97988 0.00000 0.00045 -0.00014 0.00031 -0.97956 D46 -3.06665 0.00000 0.00031 -0.00006 0.00025 -3.06640 D47 1.12139 0.00000 0.00027 -0.00006 0.00021 1.12161 D48 -3.10389 -0.00000 0.00042 -0.00016 0.00026 -3.10363 D49 0.04771 -0.00000 0.00023 0.00008 0.00031 0.04802 D50 1.12574 -0.00001 0.00043 -0.00022 0.00022 1.12595 D51 -2.00584 -0.00001 0.00025 0.00002 0.00027 -2.00558 D52 -0.99624 0.00001 0.00058 -0.00018 0.00041 -0.99584 D53 2.15536 0.00001 0.00040 0.00006 0.00046 2.15582 D54 1.12945 0.00000 0.00015 -0.00034 -0.00019 1.12926 D55 -0.98005 -0.00000 0.00004 -0.00031 -0.00027 -0.98032 D56 -3.06184 -0.00000 0.00012 -0.00033 -0.00021 -3.06205 D57 -1.09148 0.00000 0.00042 -0.00058 -0.00016 -1.09164 D58 3.08220 -0.00000 0.00030 -0.00054 -0.00024 3.08196 D59 1.00041 0.00000 0.00038 -0.00057 -0.00018 1.00023 D60 -3.12032 -0.00000 0.00027 -0.00058 -0.00031 -3.12063 D61 1.05336 -0.00001 0.00015 -0.00054 -0.00039 1.05297 D62 -1.02842 -0.00001 0.00023 -0.00057 -0.00033 -1.02876 D63 1.92037 -0.00001 -0.00030 -0.00008 -0.00038 1.91999 D64 -1.26420 -0.00000 -0.00056 0.00022 -0.00034 -1.26454 D65 -2.16020 -0.00000 -0.00038 -0.00001 -0.00038 -2.16058 D66 0.93841 0.00000 -0.00064 0.00030 -0.00034 0.93807 D67 -0.11559 0.00000 -0.00009 -0.00015 -0.00024 -0.11583 D68 2.98302 0.00001 -0.00035 0.00015 -0.00020 2.98283 D69 0.00692 -0.00000 -0.00002 0.00001 -0.00001 0.00691 D70 -3.13519 0.00000 0.00002 0.00005 0.00007 -3.13512 D71 3.13896 -0.00000 0.00016 -0.00022 -0.00006 3.13890 D72 -0.00315 -0.00000 0.00020 -0.00018 0.00002 -0.00313 D73 3.13519 0.00000 -0.00002 -0.00000 -0.00002 3.13517 D74 0.00273 0.00000 -0.00003 0.00001 -0.00001 0.00271 D75 0.00290 0.00000 -0.00019 0.00022 0.00003 0.00293 D76 -3.12956 0.00000 -0.00020 0.00024 0.00003 -3.12952 D77 -3.14060 0.00000 -0.00006 0.00009 0.00003 -3.14057 D78 0.00148 0.00000 -0.00001 0.00005 0.00004 0.00153 D79 0.00149 -0.00000 -0.00010 0.00005 -0.00004 0.00145 D80 -3.13961 -0.00000 -0.00004 0.00001 -0.00003 -3.13964 D81 -0.00108 -0.00000 0.00009 -0.00014 -0.00005 -0.00113 D82 -3.14024 0.00000 0.00008 -0.00006 0.00002 -3.14021 D83 3.13129 -0.00000 0.00010 -0.00015 -0.00005 3.13124 D84 -0.00786 -0.00000 0.00009 -0.00008 0.00002 -0.00785 D85 0.00212 -0.00001 0.00021 -0.00048 -0.00026 0.00186 D86 -3.13584 -0.00000 -0.00021 -0.00009 -0.00030 -3.13614 D87 3.14105 -0.00001 0.00019 -0.00026 -0.00007 3.14098 D88 0.00309 0.00000 -0.00024 0.00013 -0.00011 0.00298 D89 -3.03693 -0.00001 -0.00219 -0.00040 -0.00259 -3.03952 D90 0.10583 -0.00001 -0.00223 -0.00046 -0.00269 0.10314 D91 0.10745 -0.00002 -0.00216 -0.00063 -0.00279 0.10466 D92 -3.03298 -0.00002 -0.00220 -0.00069 -0.00289 -3.03587 D93 -3.14141 -0.00000 -0.00004 -0.00002 -0.00005 -3.14147 D94 0.00057 0.00000 -0.00002 0.00004 0.00002 0.00059 D95 -0.00032 -0.00000 -0.00010 0.00003 -0.00007 -0.00038 D96 -3.14152 0.00000 -0.00007 0.00009 0.00001 -3.14151 D97 3.14123 0.00000 0.00004 0.00006 0.00010 3.14133 D98 -0.00075 0.00000 0.00002 0.00000 0.00002 -0.00073 D99 -0.00278 0.00000 0.00005 -0.00002 0.00003 -0.00275 D100 3.13842 -0.00000 0.00003 -0.00007 -0.00005 3.13838 D101 -3.13620 -0.00000 -0.00013 -0.00005 -0.00018 -3.13638 D102 0.01209 -0.00000 -0.00023 -0.00010 -0.00033 0.01176 D103 0.00424 -0.00000 -0.00009 0.00001 -0.00008 0.00416 D104 -3.13065 -0.00000 -0.00019 -0.00004 -0.00023 -3.13088 D105 3.13719 0.00000 0.00010 0.00005 0.00015 3.13734 D106 -0.00304 0.00000 0.00004 0.00009 0.00013 -0.00291 D107 -0.00327 0.00000 0.00006 -0.00001 0.00005 -0.00322 D108 3.13969 0.00000 -0.00000 0.00003 0.00003 3.13972 D109 -0.00235 -0.00000 0.00008 -0.00004 0.00004 -0.00231 D110 -3.14045 0.00000 -0.00001 -0.00000 -0.00001 -3.14046 D111 3.13266 0.00000 0.00018 0.00001 0.00019 3.13284 D112 -0.00544 0.00000 0.00009 0.00004 0.00013 -0.00531 D113 0.00043 0.00000 -0.00002 0.00003 0.00002 0.00045 D114 -3.13994 -0.00000 -0.00000 -0.00002 -0.00002 -3.13996 D115 3.14065 0.00000 0.00004 -0.00000 0.00004 3.14069 D116 0.00028 -0.00000 0.00006 -0.00006 0.00000 0.00028 D117 -0.00058 0.00000 -0.00004 0.00007 0.00003 -0.00055 D118 3.14145 0.00000 -0.00006 0.00009 0.00003 3.14148 D119 3.13753 0.00000 0.00005 0.00003 0.00008 3.13761 D120 -0.00363 0.00000 0.00003 0.00006 0.00008 -0.00354 D121 0.00153 -0.00000 0.00000 -0.00006 -0.00006 0.00147 D122 -3.14050 -0.00000 0.00003 -0.00009 -0.00006 -3.14056 D123 -3.14128 -0.00000 -0.00001 -0.00001 -0.00002 -3.14130 D124 -0.00013 -0.00000 0.00002 -0.00004 -0.00002 -0.00015 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.011667 0.001800 NO RMS Displacement 0.001798 0.001200 NO Predicted change in Energy=-2.023339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750842 -1.696168 2.557131 2 9 0 -3.579661 -1.143032 1.752004 3 9 0 -7.060238 -1.208926 -1.393936 4 8 0 -0.920669 0.298160 -1.306791 5 7 0 -2.143632 2.082961 0.704322 6 7 0 1.562284 -1.011431 0.218475 7 7 0 -1.831826 2.806427 -0.405810 8 7 0 -3.454917 3.839584 0.768681 9 7 0 8.716688 0.913712 -1.614370 10 6 0 -1.589242 -0.201546 -0.158969 11 6 0 -0.887701 -1.552096 0.236911 12 6 0 -1.452376 0.830319 0.994719 13 6 0 -3.075112 -0.471887 -0.479498 14 6 0 -0.811125 -2.524596 -0.953609 15 6 0 0.483734 -1.365850 0.846859 16 6 0 -3.992211 -0.926831 0.469239 17 6 0 -3.577219 -0.278730 -1.771050 18 6 0 2.669034 -0.964997 1.046722 19 6 0 -5.326438 -1.181764 0.198652 20 6 0 -4.909904 -0.519836 -2.097363 21 6 0 -3.112711 2.717788 1.388086 22 6 0 2.414726 -1.304501 2.352353 23 6 0 -5.757640 -0.967573 -1.099644 24 6 0 3.974116 -0.569487 0.487196 25 6 0 -2.647580 3.845842 -0.323332 26 6 0 5.149874 -0.623059 1.255679 27 6 0 4.062771 -0.125196 -0.842493 28 6 0 6.370415 -0.243011 0.721274 29 6 0 5.279307 0.256820 -1.388688 30 6 0 6.444224 0.201462 -0.609042 31 6 0 7.699544 0.594433 -1.164679 32 1 0 -1.514074 -2.005866 1.006571 33 1 0 -0.395205 1.053201 1.140584 34 1 0 -1.862839 0.443831 1.924753 35 1 0 -0.176420 -2.122463 -1.742127 36 1 0 -1.805025 -2.712739 -1.363263 37 1 0 -0.393315 -3.477598 -0.622714 38 1 0 -1.099490 1.254040 -1.371231 39 1 0 -2.897517 0.062280 -2.539653 40 1 0 -5.995937 -1.532057 0.972753 41 1 0 -5.280877 -0.366135 -3.102363 42 1 0 -3.525837 2.339750 2.310281 43 1 0 3.092397 -1.343957 3.190005 44 1 0 -2.654498 4.625419 -1.069717 45 1 0 5.118823 -0.970006 2.280660 46 1 0 3.165015 -0.081470 -1.443831 47 1 0 7.267309 -0.291028 1.325907 48 1 0 5.331737 0.598625 -2.414870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439307 0.000000 3 F 8.767057 4.692088 0.000000 4 O 4.658453 4.301569 6.322436 0.000000 5 N 5.108101 3.683320 6.277914 2.953934 0.000000 6 N 2.568387 5.367367 8.774209 3.194765 4.852332 7 N 5.976835 4.827972 6.666013 2.816625 1.361257 8 N 7.178545 5.080251 6.569833 4.824073 2.193020 9 N 9.363098 12.913670 15.920602 9.661893 11.166469 10 C 3.884210 2.915473 5.698399 1.419221 2.504314 11 C 2.844117 3.116005 6.393562 2.409885 3.874206 12 C 3.698437 2.998822 6.427465 2.421333 1.459889 13 C 5.035663 2.384241 4.154594 2.432901 2.965861 14 C 3.930818 4.110213 6.401272 2.846874 5.074829 15 C 1.762240 4.168946 7.871295 3.062594 4.337933 16 C 5.239057 1.364707 3.600526 3.753565 3.539965 17 C 6.282865 3.627525 3.624761 2.757825 3.709477 18 C 2.548609 6.290891 10.033695 4.474434 5.706929 19 C 6.539141 2.337869 2.354386 4.885420 4.587416 20 C 7.422406 4.120139 2.365077 4.148267 4.719772 21 C 5.981364 3.905946 6.224283 4.233439 1.345233 22 C 1.721583 6.026539 10.189148 5.204105 5.913504 23 C 7.500879 3.592530 1.357063 5.004125 5.061729 24 C 3.992936 7.680380 11.211802 5.284896 6.671542 25 C 7.110571 5.483125 6.794734 4.066382 2.101853 26 C 4.711351 8.759081 12.508018 6.653299 7.798832 27 C 4.999427 8.134751 11.189275 5.022895 6.766685 28 C 6.087827 10.043727 13.630463 7.587214 8.826066 29 C 6.315905 9.502887 12.426295 6.200655 7.925624 30 C 6.785297 10.385590 13.600579 7.398504 8.889108 31 C 8.208726 11.779061 14.871308 8.626474 10.129017 32 H 2.762244 2.359407 6.095693 3.318480 4.148036 33 H 3.298342 3.916380 7.480887 2.614544 2.075507 34 H 3.436688 2.344238 6.384218 3.369240 2.062775 35 H 4.418728 4.974966 6.952894 2.569599 5.247916 36 H 4.789088 3.913848 5.466228 3.138596 5.233383 37 H 3.820210 4.608936 7.084456 3.873295 5.978667 38 H 5.249712 4.653149 6.449592 0.974595 2.466833 39 H 6.509982 4.509592 4.500764 2.341691 3.895493 40 H 6.932258 2.568455 2.615027 5.856992 5.289675 41 H 8.377380 5.202171 2.606750 4.762014 5.507379 42 H 5.885537 3.527653 6.229470 4.902876 2.134369 43 H 2.451013 6.828219 11.140320 6.246792 6.733378 44 H 8.044428 6.487916 7.318144 4.667712 3.142020 45 H 4.436554 8.716252 12.723571 7.138174 8.034221 46 H 4.944005 7.538630 10.287344 4.105572 6.122178 47 H 6.778988 10.888720 14.612278 8.620976 9.725637 48 H 7.139431 9.990457 12.564656 6.356942 8.234911 6 7 8 9 10 6 N 0.000000 7 N 5.146431 0.000000 8 N 7.000527 2.254166 0.000000 9 N 7.632234 10.784904 12.743140 0.000000 10 C 3.275743 3.027817 4.546648 10.467769 0.000000 11 C 2.509001 4.505683 5.995297 10.087207 1.572535 12 C 3.617012 2.451625 3.621732 10.498770 1.553858 13 C 4.720563 3.506926 4.504552 11.927044 1.543902 14 C 3.049019 5.455430 7.103430 10.150753 2.575554 15 C 1.297594 4.933446 6.528064 8.890196 2.581573 16 C 5.560796 4.401157 4.805941 13.009425 2.587459 17 C 5.559637 3.798482 4.840011 12.352596 2.560628 18 C 1.383129 6.049069 7.788715 6.869140 4.491042 19 C 6.890856 5.336980 5.389014 14.313891 3.880123 20 C 6.891589 4.837348 5.416248 13.710302 3.858170 21 C 6.093492 2.206034 1.326346 12.337103 3.638248 22 C 2.316459 6.522300 7.963814 7.769819 4.853350 23 C 7.437785 5.489671 5.648180 14.605148 4.341337 24 C 2.466670 6.775192 8.643476 5.395225 5.612830 25 C 6.450552 1.323874 1.358059 11.807234 4.186699 26 C 3.754654 7.953997 9.705399 4.829183 6.898883 27 C 2.857184 6.597831 8.650491 4.830535 5.693705 28 C 4.895038 8.823047 10.639877 3.506885 8.008288 29 C 4.243548 7.618055 9.683858 3.506854 6.992802 30 C 5.097964 8.678718 10.636120 2.584972 8.056150 31 C 6.492909 9.814062 11.776709 1.157041 9.376917 32 H 3.327758 5.025331 6.163826 10.957270 2.149350 33 H 2.990778 2.743905 4.155007 9.520285 2.165399 34 H 4.093976 3.318786 3.924583 11.165688 2.198468 35 H 2.846303 5.368432 7.252497 9.397981 2.862233 36 H 4.090857 5.601663 7.085215 11.131965 2.793381 37 H 3.257905 6.450220 8.052984 10.161651 3.518213 38 H 3.839865 1.969330 4.100281 9.825084 1.956570 39 H 5.352565 3.635839 5.052108 11.682074 2.729257 40 H 7.613586 6.169497 5.945836 15.137250 4.740255 41 H 7.633690 5.406709 6.000600 14.134496 4.724281 42 H 6.441664 3.234904 2.151990 12.935064 4.038041 43 H 3.358840 7.375876 8.694781 7.733805 5.868430 44 H 7.156449 2.103875 2.153582 11.974025 5.026313 45 H 4.111362 8.354047 9.946218 5.627103 7.179169 46 H 2.489345 5.863946 8.005834 5.642743 4.926282 47 H 5.855996 9.766644 11.503851 3.492467 8.980610 48 H 4.871916 7.760629 9.891618 3.492560 7.323204 11 12 13 14 15 11 C 0.000000 12 C 2.563012 0.000000 13 C 2.542609 2.549966 0.000000 14 C 1.539142 3.932257 3.092577 0.000000 15 C 1.512467 2.931474 3.901765 2.502206 0.000000 16 C 3.175360 3.132805 1.395760 3.833622 4.513249 17 C 3.589830 3.659840 1.399117 3.655599 4.952435 18 C 3.694705 4.495763 5.963868 4.306411 2.230732 19 C 4.454323 4.437404 2.456070 4.849635 5.849116 20 C 4.763666 4.830983 2.446681 4.703959 6.202863 21 C 4.950533 2.544404 3.696392 6.185744 5.468404 22 C 3.929685 4.621158 6.233053 4.777460 2.449287 23 C 5.083733 5.114105 2.797542 5.187837 6.549980 24 C 4.966430 5.627065 7.115872 5.366275 3.598100 25 C 5.705154 3.501307 4.341653 6.659752 6.191624 26 C 6.193005 6.765362 8.407383 6.635534 4.742546 27 C 5.263870 5.891112 7.155511 5.433630 4.147606 28 C 7.391114 7.900815 9.524296 7.719157 5.994127 29 C 6.629234 7.164154 8.435281 6.709615 5.534280 30 C 7.586022 8.082314 9.544000 7.758235 6.332737 31 C 8.961742 9.406183 10.848950 9.066663 7.743184 32 H 1.091159 2.836881 2.645436 2.146049 2.103893 33 H 2.801205 1.090213 3.483168 4.166445 2.590485 34 H 2.789879 1.087573 2.844040 4.266454 3.153285 35 H 2.178952 4.223424 3.566658 1.089185 2.776889 36 H 2.179251 4.270562 2.723156 1.091353 3.455020 37 H 2.165856 4.721849 4.030738 1.091911 2.718150 38 H 3.241199 2.429360 2.770757 3.812565 3.780256 39 H 3.788783 3.894882 2.135676 3.682458 4.994084 40 H 5.161001 5.121059 3.429900 5.619455 6.483024 41 H 5.644223 5.733673 3.428703 5.408769 7.058790 42 H 5.138588 2.882416 3.986391 6.456353 5.652409 43 H 4.960369 5.495609 7.229379 5.813856 3.506556 44 H 6.556717 4.484392 5.148573 7.384729 7.029727 45 H 6.371348 6.933648 8.660668 6.931200 4.867909 46 H 4.627326 5.300773 6.326259 4.692427 3.753154 47 H 8.323484 8.797728 10.500375 8.685972 6.884884 48 H 7.094995 7.596261 8.692915 7.044470 6.164509 16 17 18 19 20 16 C 0.000000 17 C 2.368787 0.000000 18 C 6.686339 6.886689 0.000000 19 C 1.385053 2.784774 8.043245 0.000000 20 C 2.755949 1.393076 8.217283 2.425558 0.000000 21 C 3.860188 4.378930 6.863528 4.639165 5.085319 22 C 6.688617 7.345616 1.372810 8.036113 8.606153 23 C 2.362159 2.383175 8.695730 1.384696 1.383679 24 C 7.974358 7.887134 1.474021 9.325152 9.252472 25 C 5.021415 4.469028 7.299836 5.720627 5.227278 26 C 9.180876 9.243474 2.512997 10.544315 10.604371 27 C 8.200365 7.697743 2.493372 9.505660 9.068591 28 C 10.388222 10.255164 3.785156 11.746096 11.630432 29 C 9.529637 8.880939 3.773273 10.819936 10.243312 30 C 10.552484 10.100009 4.284185 11.879149 11.473953 31 C 11.902985 11.326760 5.712105 13.217025 12.692899 32 H 2.755758 3.867137 4.310848 3.983215 4.834703 33 H 4.160490 4.514074 3.670353 5.495395 5.774189 34 H 2.920866 4.137650 4.826345 4.197440 5.137185 35 H 4.569457 3.868543 4.148977 5.583389 5.010038 36 H 3.366202 3.038316 5.373996 4.145336 3.871434 37 H 4.544319 4.657112 4.298623 5.502836 5.596654 38 H 4.063418 2.940813 4.997238 5.124916 4.265345 39 H 3.351138 1.081218 6.701035 3.865956 2.141070 40 H 2.152845 3.866456 8.683821 1.081743 3.410230 41 H 3.838149 2.163905 8.987471 3.400592 1.082253 42 H 3.778556 4.849364 7.134028 4.483548 5.433249 43 H 7.600541 8.380367 2.217320 8.935954 9.626643 44 H 5.914841 5.039242 8.004502 6.517008 5.711091 45 H 9.289460 9.618492 2.743009 10.652844 10.951946 46 H 7.456565 6.753052 2.688768 8.718554 8.113174 47 H 11.309947 11.278080 4.655783 12.675432 12.651310 48 H 9.878315 8.975175 4.638699 11.117418 10.307424 21 22 23 24 25 21 C 0.000000 22 C 6.903708 0.000000 23 C 5.173619 8.877914 0.000000 24 C 7.863898 2.539833 9.868313 0.000000 25 C 2.101857 7.701446 5.783087 7.999935 0.000000 26 C 8.913423 3.024581 11.164233 1.405647 9.124947 27 C 8.034026 3.783365 9.859827 1.404752 7.814568 28 C 9.956940 4.408475 12.285375 2.429738 9.956614 29 C 9.175664 4.963762 11.108415 2.430072 8.766505 30 C 10.082431 5.222513 12.267551 2.810255 9.799186 31 C 11.310619 6.626067 13.547689 4.238185 10.878534 32 H 5.001410 4.211711 4.849953 5.696768 6.107042 33 H 3.196396 3.863011 6.152873 4.706485 3.874931 34 H 2.649730 4.640805 5.129182 6.096182 4.152515 35 H 6.469008 4.914047 5.735553 4.960702 6.613643 36 H 6.226603 5.796140 4.328771 6.435542 6.693754 37 H 7.058417 4.632328 5.941689 5.363158 7.668385 38 H 3.716107 5.723715 5.167948 5.702673 3.195640 39 H 4.746069 7.349812 3.363707 7.535270 4.392025 40 H 5.152347 8.526097 2.161078 10.028173 6.466307 41 H 5.863076 9.479281 2.144741 9.928806 5.691926 42 H 1.078902 6.969406 5.248515 8.248430 3.158412 43 H 7.632041 1.078172 9.842047 2.946592 8.498523 44 H 3.144806 8.518893 6.396244 8.564435 1.079295 45 H 9.063921 2.725650 11.389641 2.165013 9.502115 46 H 7.434073 4.058294 8.973150 2.149807 7.103912 47 H 10.807481 5.062438 13.266133 3.409706 10.869163 48 H 9.500633 5.904003 11.276395 3.410222 8.865013 26 27 28 29 30 26 C 0.000000 27 C 2.414951 0.000000 28 C 1.385549 2.790066 0.000000 29 C 2.789913 1.387165 2.427403 0.000000 30 C 2.415028 2.415062 1.404544 1.402834 0.000000 31 C 3.720381 3.721261 2.454529 2.453917 1.427930 32 H 6.810464 6.169048 8.084196 7.550301 8.415285 33 H 5.794049 5.019438 6.901420 6.263508 7.110868 34 H 7.124891 6.564625 8.349047 7.875540 8.688277 35 H 6.293207 4.771703 7.243047 5.962454 7.107562 36 H 7.719860 6.434098 8.791056 7.681581 8.781317 37 H 6.511812 5.580646 7.616882 6.834562 7.764510 38 H 7.034110 5.369431 7.900583 6.456299 7.654833 39 H 8.923830 7.166666 9.829619 8.259723 9.540166 40 H 11.186395 10.317557 12.435897 11.657942 12.659572 41 H 11.307480 9.616071 12.263277 10.716448 12.000701 42 H 9.228130 8.579214 10.350430 9.775047 10.606453 43 H 2.914537 4.322967 4.248778 5.320667 5.296775 44 H 9.688251 8.230532 10.409530 9.062652 10.127702 45 H 1.082554 3.403386 2.127601 3.872335 3.388127 46 H 3.394162 1.081427 3.871481 2.141894 3.395605 47 H 2.144459 3.872793 1.082730 3.409005 2.159639 48 H 3.872792 2.146290 3.409194 1.082880 2.157865 31 32 33 34 35 31 C 0.000000 32 H 9.816651 0.000000 33 H 8.429096 3.260018 0.000000 34 H 10.050196 2.639263 1.772062 0.000000 35 H 8.351393 3.059127 4.294500 4.782874 0.000000 36 H 10.065468 2.490068 4.736997 4.558325 1.773223 37 H 9.075765 2.465090 4.861827 4.901704 1.771023 38 H 8.826139 4.056206 2.616403 3.478886 3.519999 39 H 10.699133 4.332072 4.559346 4.598593 3.579598 40 H 14.023436 4.506965 6.170893 4.678988 6.448716 41 H 13.159355 5.810410 6.624719 6.132774 5.566903 42 H 11.879842 4.962985 3.581097 2.551215 6.895792 43 H 6.629210 5.140533 4.702112 5.417695 5.968011 44 H 11.111437 7.041695 4.769756 5.203772 7.219897 45 H 4.580169 6.833128 5.983114 7.132266 6.749117 46 H 4.593116 5.621534 4.543330 6.074753 3.926808 47 H 2.678411 8.952951 7.781736 9.179229 8.256881 48 H 2.677593 8.084229 6.756165 8.403465 6.180347 36 37 38 39 40 36 H 0.000000 37 H 1.768149 0.000000 38 H 4.029041 4.842247 0.000000 39 H 3.205957 4.740931 2.453244 0.000000 40 H 4.941125 6.141663 6.101786 4.947637 0.000000 41 H 4.540106 6.302232 4.806848 2.486079 4.298519 42 H 6.479487 7.228879 4.540865 5.394767 4.783436 43 H 6.825727 5.589225 6.717616 8.407470 9.356783 44 H 7.392992 8.424467 3.724937 4.800209 7.297356 45 H 8.015920 6.715748 7.546529 9.410778 11.205553 46 H 5.624177 4.986946 4.469324 6.162450 9.584734 47 H 9.767475 8.522705 8.925531 10.880766 13.325860 48 H 7.937530 7.252837 6.548239 8.247658 12.013825 41 42 43 44 45 41 H 0.000000 42 H 6.300690 0.000000 43 H 10.519589 7.625262 0.000000 44 H 5.995426 4.172277 9.316945 0.000000 45 H 11.725842 9.256647 2.252366 10.146838 0.000000 46 H 8.611902 8.045071 4.803289 7.494098 4.298686 47 H 13.306847 11.152667 4.691845 11.329286 2.447152 48 H 10.678530 10.188974 6.340575 9.044582 4.955193 46 47 48 46 H 0.000000 47 H 4.954208 0.000000 48 H 2.469844 4.304803 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): 0.2702255 0.0615904 0.0586331 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 3072.9586114921 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.01D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-97453.chk" B after Tr= -0.000067 0.000016 0.000037 Rot= 1.000000 -0.000043 -0.000002 0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42661323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1652 1447. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3178 593. Error on total polarization charges = 0.02223 SCF Done: E(RB3LYP) = -1795.82538512 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 0.000023452 0.000001003 0.000011994 2 9 0.000002002 -0.000007126 0.000010116 3 9 -0.000019598 -0.000000298 -0.000004050 4 8 -0.000039866 0.000001054 0.000006134 5 7 -0.000016193 0.000043569 0.000009166 6 7 -0.000005000 0.000015638 -0.000003473 7 7 -0.000005123 0.000017246 0.000018586 8 7 -0.000027128 0.000014841 0.000008137 9 7 0.000022222 -0.000013077 -0.000013303 10 6 0.000005393 -0.000030126 -0.000007128 11 6 -0.000000169 0.000030512 0.000010965 12 6 -0.000010289 -0.000023927 -0.000017476 13 6 0.000016084 0.000000983 0.000033825 14 6 -0.000003610 0.000014769 0.000021666 15 6 -0.000010701 -0.000003571 -0.000040011 16 6 0.000028020 0.000008831 -0.000033189 17 6 0.000005945 0.000003843 0.000002118 18 6 0.000042755 0.000013527 0.000005156 19 6 -0.000039431 0.000002340 -0.000032910 20 6 0.000004649 0.000006464 -0.000009836 21 6 0.000031115 -0.000032439 0.000011646 22 6 -0.000026183 -0.000017127 -0.000014939 23 6 0.000017657 -0.000011703 0.000045064 24 6 -0.000030938 -0.000009314 -0.000012024 25 6 0.000033372 -0.000023697 -0.000036538 26 6 -0.000016621 0.000007491 -0.000004121 27 6 -0.000001993 -0.000024035 0.000050159 28 6 0.000013498 0.000005759 -0.000027816 29 6 0.000008272 0.000006412 -0.000017199 30 6 0.000015141 -0.000019170 0.000013088 31 6 -0.000022850 0.000037355 0.000008429 32 1 -0.000004187 -0.000009113 -0.000000301 33 1 0.000000121 0.000011715 0.000008900 34 1 0.000006936 -0.000009696 0.000001495 35 1 0.000000307 -0.000001404 -0.000006927 36 1 -0.000006967 0.000000561 -0.000005495 37 1 0.000006847 -0.000005816 -0.000007608 38 1 0.000011921 -0.000001227 0.000010731 39 1 -0.000006572 0.000000207 -0.000007309 40 1 0.000006175 -0.000000840 0.000002963 41 1 0.000005955 0.000003908 0.000003924 42 1 0.000002588 -0.000008695 0.000006209 43 1 -0.000007899 -0.000006664 0.000001912 44 1 -0.000002276 0.000004880 0.000005251 45 1 0.000003935 0.000003821 -0.000000336 46 1 -0.000006566 0.000005063 -0.000008375 47 1 -0.000005381 -0.000001085 -0.000005172 48 1 0.000001180 -0.000001641 0.000007899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050159 RMS 0.000016888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037124 RMS 0.000009714 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= -1.67D-07 DEPred=-2.02D-07 R= 8.25D-01 Trust test= 8.25D-01 RLast= 7.00D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00128 0.00251 0.00310 0.00619 0.00725 Eigenvalues --- 0.00854 0.00894 0.01219 0.01484 0.01522 Eigenvalues --- 0.01622 0.01662 0.01757 0.01926 0.02037 Eigenvalues --- 0.02050 0.02110 0.02116 0.02140 0.02146 Eigenvalues --- 0.02153 0.02156 0.02162 0.02186 0.02193 Eigenvalues --- 0.02226 0.02238 0.02280 0.02284 0.02289 Eigenvalues --- 0.02355 0.02383 0.02472 0.02496 0.02910 Eigenvalues --- 0.03625 0.03996 0.04736 0.04893 0.05133 Eigenvalues --- 0.05383 0.05489 0.05563 0.05645 0.05955 Eigenvalues --- 0.07094 0.07749 0.08467 0.09480 0.13133 Eigenvalues --- 0.15146 0.15746 0.15965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16017 0.16027 0.16085 0.16152 0.16906 Eigenvalues --- 0.17651 0.18739 0.19325 0.21046 0.22022 Eigenvalues --- 0.22454 0.22813 0.23483 0.23648 0.23954 Eigenvalues --- 0.24173 0.24409 0.24723 0.24930 0.24988 Eigenvalues --- 0.24997 0.25052 0.25276 0.25692 0.25951 Eigenvalues --- 0.26741 0.27014 0.27711 0.28586 0.29978 Eigenvalues --- 0.30803 0.31252 0.32329 0.33118 0.34572 Eigenvalues --- 0.34689 0.34748 0.34851 0.35030 0.35247 Eigenvalues --- 0.35446 0.35632 0.35642 0.35655 0.35733 Eigenvalues --- 0.35789 0.35815 0.35994 0.36107 0.36272 Eigenvalues --- 0.36350 0.38248 0.40860 0.41035 0.41440 Eigenvalues --- 0.42164 0.42686 0.43926 0.45030 0.45603 Eigenvalues --- 0.45765 0.46456 0.46996 0.47278 0.47489 Eigenvalues --- 0.47563 0.48143 0.48562 0.49747 0.50743 Eigenvalues --- 0.51195 0.52877 0.53386 0.54234 0.60839 Eigenvalues --- 0.62781 0.65348 1.30002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.39287806D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17618 0.40645 -0.32591 -0.24514 -0.18364 RFO-DIIS coefs: 0.08626 0.08835 0.02160 -0.02380 -0.00035 Iteration 1 RMS(Cart)= 0.00090605 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33015 0.00001 0.00030 -0.00016 0.00014 3.33029 R2 3.25332 -0.00003 0.00003 -0.00007 -0.00004 3.25328 R3 2.57892 0.00001 0.00008 -0.00004 0.00004 2.57896 R4 2.56448 0.00002 -0.00031 0.00020 -0.00010 2.56437 R5 2.68194 -0.00003 -0.00016 0.00007 -0.00009 2.68184 R6 1.84172 -0.00001 -0.00004 0.00002 -0.00002 1.84170 R7 2.57240 -0.00000 -0.00016 0.00011 -0.00004 2.57236 R8 2.75879 0.00001 -0.00009 0.00009 -0.00000 2.75879 R9 2.54212 -0.00003 0.00022 -0.00018 0.00004 2.54216 R10 2.45210 0.00001 -0.00009 0.00007 -0.00002 2.45207 R11 2.61373 0.00002 0.00002 0.00002 0.00004 2.61378 R12 2.50176 -0.00003 0.00003 -0.00005 -0.00002 2.50174 R13 2.50643 0.00003 -0.00017 0.00016 -0.00001 2.50642 R14 2.56636 0.00003 0.00000 0.00004 0.00004 2.56640 R15 2.18649 0.00002 0.00002 0.00000 0.00002 2.18651 R16 2.97166 -0.00003 0.00009 -0.00009 0.00000 2.97166 R17 2.93637 -0.00001 0.00000 -0.00001 -0.00000 2.93636 R18 2.91755 -0.00002 0.00009 -0.00013 -0.00004 2.91751 R19 2.90856 -0.00001 0.00001 -0.00004 -0.00002 2.90854 R20 2.85815 -0.00001 -0.00005 0.00002 -0.00003 2.85812 R21 2.06199 0.00001 -0.00005 0.00003 -0.00002 2.06197 R22 2.06020 0.00000 0.00001 -0.00000 0.00000 2.06021 R23 2.05521 0.00000 -0.00001 0.00001 -0.00000 2.05521 R24 2.63760 -0.00002 -0.00007 0.00001 -0.00006 2.63755 R25 2.64395 0.00000 0.00009 -0.00005 0.00004 2.64399 R26 2.05826 0.00000 0.00002 -0.00001 0.00001 2.05827 R27 2.06236 0.00001 -0.00005 0.00004 -0.00001 2.06235 R28 2.06341 0.00001 -0.00002 0.00002 0.00001 2.06342 R29 2.61737 0.00002 -0.00007 0.00006 -0.00000 2.61737 R30 2.63253 -0.00000 -0.00009 0.00005 -0.00004 2.63249 R31 2.04321 0.00000 -0.00001 0.00001 -0.00000 2.04321 R32 2.59423 0.00000 -0.00003 0.00001 -0.00002 2.59422 R33 2.78550 -0.00002 0.00005 -0.00007 -0.00001 2.78548 R34 2.61670 -0.00003 0.00010 -0.00009 0.00001 2.61670 R35 2.04420 -0.00000 0.00001 -0.00001 0.00000 2.04420 R36 2.61477 0.00002 0.00008 -0.00003 0.00005 2.61483 R37 2.04516 -0.00000 0.00003 -0.00002 0.00001 2.04517 R38 2.03883 0.00000 -0.00004 0.00003 -0.00001 2.03882 R39 2.03745 -0.00000 -0.00001 0.00000 -0.00001 2.03744 R40 2.65629 -0.00000 0.00003 -0.00001 0.00002 2.65630 R41 2.65460 -0.00003 0.00008 -0.00008 -0.00000 2.65459 R42 2.03957 0.00000 -0.00004 0.00003 -0.00000 2.03957 R43 2.61831 0.00002 0.00000 0.00002 0.00003 2.61834 R44 2.04573 -0.00000 -0.00004 0.00002 -0.00002 2.04571 R45 2.62136 0.00002 -0.00005 0.00005 -0.00000 2.62136 R46 2.04360 0.00001 -0.00002 0.00002 0.00000 2.04360 R47 2.65420 -0.00002 0.00003 -0.00004 -0.00001 2.65420 R48 2.04606 -0.00001 -0.00001 -0.00001 -0.00001 2.04605 R49 2.65097 -0.00000 0.00003 -0.00001 0.00001 2.65098 R50 2.04635 -0.00001 0.00000 -0.00002 -0.00002 2.04633 R51 2.69840 0.00001 -0.00005 0.00003 -0.00002 2.69838 A1 1.55921 0.00000 -0.00011 0.00008 -0.00003 1.55917 A2 1.88849 -0.00000 -0.00001 0.00000 -0.00001 1.88848 A3 2.10573 -0.00002 -0.00002 0.00005 0.00003 2.10576 A4 1.90575 0.00001 -0.00000 -0.00001 -0.00001 1.90574 A5 2.27170 0.00000 0.00002 -0.00004 -0.00002 2.27168 A6 1.96523 -0.00000 0.00001 -0.00000 0.00000 1.96523 A7 1.79807 0.00001 -0.00019 0.00021 0.00002 1.79809 A8 1.79880 -0.00001 -0.00026 0.00024 -0.00002 1.79878 A9 1.87113 0.00001 -0.00008 0.00010 0.00002 1.87115 A10 1.90199 -0.00000 0.00012 -0.00007 0.00005 1.90204 A11 1.92530 -0.00001 0.00022 -0.00023 -0.00001 1.92529 A12 1.92209 -0.00000 -0.00027 0.00020 -0.00006 1.92203 A13 1.90841 0.00000 -0.00000 0.00002 0.00002 1.90842 A14 1.93392 0.00001 0.00000 -0.00002 -0.00002 1.93390 A15 1.94994 -0.00000 0.00006 -0.00005 0.00001 1.94995 A16 1.98263 -0.00001 -0.00014 0.00012 -0.00002 1.98261 A17 1.85317 0.00001 -0.00015 0.00010 -0.00005 1.85312 A18 1.92264 0.00001 -0.00015 0.00012 -0.00003 1.92261 A19 1.88746 -0.00000 0.00024 -0.00021 0.00003 1.88749 A20 1.86217 -0.00000 0.00017 -0.00011 0.00006 1.86223 A21 1.96102 -0.00001 -0.00007 0.00003 -0.00004 1.96099 A22 1.88635 -0.00001 0.00014 -0.00015 -0.00001 1.88634 A23 1.87163 0.00002 -0.00005 0.00008 0.00004 1.87167 A24 1.89706 0.00002 -0.00014 0.00016 0.00002 1.89709 A25 1.94517 -0.00001 0.00007 -0.00008 -0.00001 1.94516 A26 1.90097 -0.00000 0.00005 -0.00005 -0.00000 1.90097 A27 2.15115 0.00002 0.00012 -0.00004 0.00008 2.15123 A28 2.10931 -0.00001 -0.00006 0.00001 -0.00005 2.10926 A29 2.02269 -0.00001 -0.00007 0.00003 -0.00004 2.02265 A30 1.93444 0.00001 0.00002 0.00001 0.00003 1.93448 A31 1.93260 -0.00000 0.00004 -0.00003 0.00001 1.93260 A32 1.91357 0.00001 -0.00012 0.00010 -0.00002 1.91355 A33 1.89927 -0.00000 0.00005 -0.00005 -0.00000 1.89927 A34 1.89510 -0.00001 0.00002 -0.00004 -0.00002 1.89508 A35 1.88784 -0.00000 -0.00002 0.00001 -0.00000 1.88784 A36 1.97708 -0.00000 0.00002 -0.00003 -0.00001 1.97707 A37 2.10104 -0.00002 0.00007 -0.00010 -0.00003 2.10101 A38 2.20437 0.00003 -0.00010 0.00014 0.00004 2.20441 A39 2.08509 -0.00000 -0.00001 0.00000 -0.00001 2.08509 A40 2.03273 -0.00001 -0.00004 0.00001 -0.00003 2.03270 A41 2.16536 0.00001 0.00005 -0.00002 0.00003 2.16540 A42 2.13608 0.00000 0.00003 -0.00002 0.00001 2.13609 A43 2.06480 0.00001 -0.00004 0.00008 0.00004 2.06484 A44 2.08227 -0.00001 0.00001 -0.00006 -0.00005 2.08223 A45 1.99653 -0.00001 -0.00001 -0.00001 -0.00002 1.99651 A46 2.08308 -0.00001 -0.00001 -0.00001 -0.00002 2.08307 A47 2.20358 0.00002 0.00002 0.00002 0.00003 2.20361 A48 2.04281 0.00000 0.00008 -0.00004 0.00003 2.04284 A49 2.11297 -0.00001 0.00002 -0.00003 -0.00001 2.11295 A50 2.12741 0.00001 -0.00010 0.00008 -0.00002 2.12739 A51 2.06373 0.00000 0.00007 -0.00004 0.00004 2.06377 A52 2.11865 -0.00001 0.00004 -0.00005 -0.00001 2.11864 A53 2.10080 0.00000 -0.00012 0.00009 -0.00003 2.10078 A54 1.92583 -0.00001 0.00014 -0.00014 0.00001 1.92584 A55 2.14713 -0.00000 -0.00008 0.00002 -0.00005 2.14707 A56 2.21022 0.00001 -0.00007 0.00011 0.00004 2.21026 A57 1.92669 0.00001 0.00009 -0.00003 0.00006 1.92675 A58 2.10219 -0.00002 -0.00008 -0.00001 -0.00009 2.10210 A59 2.25430 0.00000 -0.00000 0.00004 0.00003 2.25434 A60 2.06545 0.00000 0.00010 -0.00005 0.00005 2.06550 A61 2.08204 0.00000 0.00006 -0.00003 0.00003 2.08206 A62 2.13570 -0.00001 -0.00016 0.00008 -0.00008 2.13562 A63 2.12097 0.00002 0.00001 0.00004 0.00005 2.12102 A64 2.09445 -0.00001 -0.00005 0.00001 -0.00003 2.09442 A65 2.06776 -0.00001 0.00003 -0.00006 -0.00002 2.06774 A66 1.99631 -0.00001 0.00030 -0.00031 -0.00000 1.99630 A67 2.12700 0.00001 -0.00019 0.00018 -0.00000 2.12700 A68 2.15987 0.00000 -0.00012 0.00012 0.00001 2.15988 A69 2.11241 0.00001 -0.00001 0.00002 0.00001 2.11242 A70 2.10117 0.00000 0.00006 -0.00002 0.00004 2.10121 A71 2.06958 -0.00001 -0.00004 -0.00000 -0.00005 2.06954 A72 2.11199 0.00001 -0.00001 0.00004 0.00003 2.11202 A73 2.07915 -0.00000 -0.00005 0.00003 -0.00002 2.07914 A74 2.09204 -0.00001 0.00006 -0.00007 -0.00001 2.09203 A75 2.09256 0.00001 -0.00005 0.00004 -0.00001 2.09255 A76 2.09689 -0.00000 0.00003 -0.00003 -0.00001 2.09689 A77 2.09373 -0.00000 0.00003 -0.00001 0.00001 2.09374 A78 2.09273 0.00000 -0.00004 0.00002 -0.00002 2.09272 A79 2.09731 0.00000 0.00003 -0.00001 0.00002 2.09732 A80 2.09314 -0.00000 0.00001 -0.00001 0.00000 2.09315 A81 2.08891 -0.00001 0.00008 -0.00007 0.00001 2.08892 A82 2.09652 0.00001 -0.00006 0.00005 -0.00000 2.09652 A83 2.09775 0.00000 -0.00003 0.00002 -0.00001 2.09774 A84 3.14136 -0.00001 -0.00037 0.00019 -0.00018 3.14118 A85 3.14054 0.00004 0.00007 0.00063 0.00070 3.14124 D1 0.00904 -0.00000 0.00010 -0.00020 -0.00011 0.00893 D2 3.11296 0.00000 -0.00004 0.00005 0.00001 3.11297 D3 -0.00580 0.00000 -0.00015 0.00027 0.00012 -0.00568 D4 3.13256 0.00000 0.00004 0.00009 0.00013 3.13269 D5 -2.77899 0.00001 0.00023 -0.00003 0.00020 -2.77879 D6 -0.69904 0.00001 -0.00007 0.00023 0.00017 -0.69887 D7 1.42775 0.00001 0.00016 0.00001 0.00017 1.42792 D8 -3.14059 -0.00001 0.00026 -0.00027 -0.00001 -3.14060 D9 -0.00344 -0.00001 -0.00014 -0.00003 -0.00017 -0.00361 D10 -1.00532 -0.00000 0.00014 0.00001 0.00015 -1.00517 D11 1.08775 0.00000 0.00002 0.00013 0.00015 1.08789 D12 3.13471 -0.00000 0.00013 0.00003 0.00016 3.13486 D13 2.14176 -0.00001 0.00063 -0.00029 0.00034 2.14211 D14 -2.04836 0.00000 0.00051 -0.00017 0.00034 -2.04801 D15 -0.00139 -0.00000 0.00062 -0.00027 0.00035 -0.00104 D16 -0.00016 0.00001 0.00022 -0.00008 0.00014 -0.00002 D17 -3.13681 0.00000 0.00016 -0.00013 0.00003 -3.13678 D18 3.13643 0.00001 -0.00022 0.00019 -0.00003 3.13640 D19 -0.00022 0.00000 -0.00029 0.00014 -0.00014 -0.00037 D20 -0.00962 0.00000 -0.00001 0.00007 0.00006 -0.00956 D21 -3.11088 -0.00000 0.00013 -0.00020 -0.00006 -3.11095 D22 0.00510 0.00000 -0.00012 0.00015 0.00003 0.00514 D23 -3.13420 -0.00000 -0.00000 -0.00004 -0.00004 -3.13424 D24 0.00605 0.00000 0.00002 0.00013 0.00015 0.00619 D25 -3.13857 0.00000 0.00011 -0.00007 0.00004 -3.13853 D26 0.00360 -0.00000 -0.00020 0.00015 -0.00005 0.00355 D27 3.14003 0.00000 -0.00014 0.00020 0.00006 3.14009 D28 -0.00618 0.00000 0.00011 -0.00017 -0.00006 -0.00624 D29 3.13851 0.00000 0.00002 0.00003 0.00005 3.13855 D30 -0.92221 -0.00000 0.00014 0.00003 0.00017 -0.92205 D31 1.26591 0.00000 -0.00014 0.00025 0.00012 1.26602 D32 -2.97620 0.00000 -0.00010 0.00025 0.00015 -2.97605 D33 -2.98918 0.00000 0.00018 -0.00005 0.00012 -2.98905 D34 -0.80106 0.00001 -0.00009 0.00017 0.00007 -0.80098 D35 1.24002 0.00001 -0.00005 0.00016 0.00011 1.24013 D36 1.16510 -0.00001 0.00035 -0.00017 0.00018 1.16527 D37 -2.92997 -0.00000 0.00008 0.00005 0.00013 -2.92984 D38 -0.88890 -0.00000 0.00012 0.00004 0.00016 -0.88873 D39 1.14199 -0.00002 0.00009 -0.00026 -0.00017 1.14182 D40 -0.94484 -0.00000 0.00005 -0.00020 -0.00015 -0.94500 D41 -3.04002 -0.00000 0.00003 -0.00019 -0.00016 -3.04018 D42 -3.09329 -0.00001 -0.00009 -0.00007 -0.00015 -3.09344 D43 1.10306 0.00000 -0.00013 -0.00000 -0.00013 1.10293 D44 -0.99212 -0.00000 -0.00014 0.00001 -0.00014 -0.99225 D45 -0.97956 -0.00001 -0.00027 0.00008 -0.00018 -0.97975 D46 -3.06640 0.00001 -0.00031 0.00015 -0.00016 -3.06656 D47 1.12161 0.00000 -0.00033 0.00016 -0.00017 1.12144 D48 -3.10363 0.00000 -0.00022 0.00008 -0.00014 -3.10377 D49 0.04802 0.00000 -0.00015 0.00005 -0.00011 0.04792 D50 1.12595 -0.00001 -0.00025 0.00008 -0.00017 1.12578 D51 -2.00558 -0.00000 -0.00018 0.00005 -0.00014 -2.00571 D52 -0.99584 -0.00001 0.00009 -0.00018 -0.00009 -0.99593 D53 2.15582 -0.00000 0.00015 -0.00021 -0.00006 2.15576 D54 1.12926 -0.00000 -0.00031 0.00000 -0.00031 1.12896 D55 -0.98032 -0.00000 -0.00041 0.00008 -0.00033 -0.98066 D56 -3.06205 -0.00000 -0.00034 0.00002 -0.00032 -3.06237 D57 -1.09164 0.00000 -0.00005 -0.00021 -0.00026 -1.09191 D58 3.08196 0.00000 -0.00016 -0.00014 -0.00029 3.08166 D59 1.00023 0.00000 -0.00009 -0.00019 -0.00028 0.99995 D60 -3.12063 -0.00000 -0.00031 -0.00003 -0.00034 -3.12097 D61 1.05297 0.00000 -0.00042 0.00005 -0.00037 1.05260 D62 -1.02876 -0.00000 -0.00035 -0.00001 -0.00036 -1.02911 D63 1.91999 0.00000 0.00001 -0.00001 0.00000 1.91999 D64 -1.26454 0.00001 -0.00014 0.00028 0.00014 -1.26441 D65 -2.16058 -0.00000 -0.00014 0.00012 -0.00003 -2.16061 D66 0.93807 0.00000 -0.00029 0.00040 0.00011 0.93818 D67 -0.11583 -0.00000 0.00016 -0.00013 0.00003 -0.11580 D68 2.98283 0.00000 0.00001 0.00015 0.00016 2.98299 D69 0.00691 -0.00000 0.00001 -0.00001 -0.00001 0.00690 D70 -3.13512 -0.00000 0.00011 -0.00010 0.00001 -3.13511 D71 3.13890 -0.00000 -0.00005 0.00002 -0.00004 3.13886 D72 -0.00313 -0.00000 0.00005 -0.00007 -0.00002 -0.00315 D73 3.13517 0.00000 -0.00004 0.00005 0.00001 3.13517 D74 0.00271 0.00000 -0.00004 0.00006 0.00002 0.00273 D75 0.00293 0.00000 0.00002 0.00002 0.00004 0.00297 D76 -3.12952 0.00000 0.00002 0.00003 0.00005 -3.12948 D77 -3.14057 0.00000 0.00002 -0.00000 0.00002 -3.14055 D78 0.00153 0.00000 0.00005 -0.00003 0.00001 0.00154 D79 0.00145 0.00000 -0.00008 0.00008 0.00000 0.00145 D80 -3.13964 0.00000 -0.00005 0.00005 -0.00000 -3.13964 D81 -0.00113 -0.00000 -0.00005 0.00001 -0.00003 -0.00116 D82 -3.14021 -0.00000 0.00004 -0.00004 -0.00000 -3.14022 D83 3.13124 -0.00000 -0.00004 -0.00000 -0.00005 3.13119 D84 -0.00785 -0.00000 0.00004 -0.00005 -0.00001 -0.00786 D85 0.00186 -0.00000 0.00019 -0.00030 -0.00011 0.00175 D86 -3.13614 -0.00000 -0.00003 -0.00009 -0.00013 -3.13626 D87 3.14098 -0.00000 0.00006 -0.00009 -0.00003 3.14094 D88 0.00298 -0.00000 -0.00016 0.00011 -0.00005 0.00293 D89 -3.03952 -0.00001 -0.00134 -0.00019 -0.00154 -3.04106 D90 0.10314 -0.00001 -0.00146 -0.00010 -0.00157 0.10157 D91 0.10466 -0.00001 -0.00121 -0.00041 -0.00162 0.10304 D92 -3.03587 -0.00001 -0.00133 -0.00031 -0.00165 -3.03752 D93 -3.14147 0.00000 -0.00010 0.00009 -0.00001 -3.14148 D94 0.00059 -0.00000 0.00005 -0.00005 -0.00000 0.00059 D95 -0.00038 0.00000 -0.00013 0.00012 -0.00001 -0.00039 D96 -3.14151 0.00000 0.00002 -0.00001 0.00000 -3.14150 D97 3.14133 -0.00000 0.00016 -0.00014 0.00003 3.14135 D98 -0.00073 0.00000 0.00001 0.00000 0.00002 -0.00072 D99 -0.00275 -0.00000 0.00008 -0.00008 -0.00001 -0.00275 D100 3.13838 0.00000 -0.00007 0.00005 -0.00002 3.13836 D101 -3.13638 -0.00000 -0.00014 0.00004 -0.00010 -3.13648 D102 0.01176 -0.00000 -0.00020 0.00001 -0.00019 0.01157 D103 0.00416 -0.00000 -0.00002 -0.00005 -0.00007 0.00409 D104 -3.13088 -0.00000 -0.00008 -0.00008 -0.00016 -3.13104 D105 3.13734 0.00000 0.00011 -0.00003 0.00008 3.13742 D106 -0.00291 0.00000 0.00009 -0.00002 0.00007 -0.00283 D107 -0.00322 0.00000 -0.00001 0.00006 0.00005 -0.00317 D108 3.13972 0.00000 -0.00003 0.00007 0.00005 3.13976 D109 -0.00231 0.00000 0.00003 0.00001 0.00004 -0.00227 D110 -3.14046 -0.00000 -0.00000 -0.00001 -0.00001 -3.14047 D111 3.13284 0.00000 0.00009 0.00004 0.00013 3.13298 D112 -0.00531 0.00000 0.00006 0.00002 0.00008 -0.00523 D113 0.00045 -0.00000 0.00002 -0.00003 -0.00002 0.00044 D114 -3.13996 -0.00000 0.00000 -0.00002 -0.00002 -3.13998 D115 3.14069 -0.00000 0.00004 -0.00004 -0.00001 3.14068 D116 0.00028 -0.00000 0.00002 -0.00003 -0.00001 0.00027 D117 -0.00055 -0.00000 -0.00002 0.00001 -0.00000 -0.00055 D118 3.14148 -0.00000 -0.00001 -0.00003 -0.00003 3.14145 D119 3.13761 0.00000 0.00001 0.00004 0.00005 3.13766 D120 -0.00354 -0.00000 0.00002 -0.00000 0.00002 -0.00352 D121 0.00147 0.00000 -0.00000 -0.00001 -0.00001 0.00146 D122 -3.14056 0.00000 -0.00002 0.00004 0.00002 -3.14054 D123 -3.14130 0.00000 0.00001 -0.00002 -0.00001 -3.14131 D124 -0.00015 0.00000 -0.00000 0.00002 0.00002 -0.00013 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005948 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-9.890177D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750718 -1.696680 2.556894 2 9 0 -3.579618 -1.143590 1.751863 3 9 0 -7.060398 -1.208541 -1.393855 4 8 0 -0.920841 0.298135 -1.306874 5 7 0 -2.143325 2.082798 0.704496 6 7 0 1.562192 -1.011460 0.218337 7 7 0 -1.831522 2.806279 -0.405599 8 7 0 -3.454214 3.839725 0.769204 9 7 0 8.716678 0.913470 -1.614333 10 6 0 -1.589286 -0.201653 -0.159076 11 6 0 -0.887766 -1.552269 0.236615 12 6 0 -1.452274 0.830016 0.994768 13 6 0 -3.075182 -0.471868 -0.479478 14 6 0 -0.811126 -2.524573 -0.954046 15 6 0 0.483652 -1.366101 0.846589 16 6 0 -3.992237 -0.927015 0.469160 17 6 0 -3.577391 -0.278385 -1.770967 18 6 0 2.668922 -0.965110 1.046655 19 6 0 -5.326493 -1.181835 0.198612 20 6 0 -4.910091 -0.519339 -2.097239 21 6 0 -3.112099 2.717855 1.388515 22 6 0 2.414574 -1.304956 2.352179 23 6 0 -5.757829 -0.967312 -1.099588 24 6 0 3.973988 -0.569419 0.487241 25 6 0 -2.647088 3.845820 -0.322994 26 6 0 5.149489 -0.621298 1.256249 27 6 0 4.062906 -0.126679 -0.842947 28 6 0 6.370023 -0.241183 0.721839 29 6 0 5.279414 0.255403 -1.389159 30 6 0 6.444068 0.201696 -0.608992 31 6 0 7.699350 0.594761 -1.164621 32 1 0 -1.514198 -2.006117 1.006169 33 1 0 -0.395074 1.052728 1.140696 34 1 0 -1.862813 0.443445 1.924731 35 1 0 -0.176631 -2.122203 -1.742621 36 1 0 -1.805036 -2.712922 -1.363575 37 1 0 -0.393024 -3.477512 -0.623329 38 1 0 -1.099495 1.254052 -1.371082 39 1 0 -2.897759 0.062754 -2.539575 40 1 0 -5.995932 -1.532306 0.972686 41 1 0 -5.281114 -0.365380 -3.102185 42 1 0 -3.525111 2.339819 2.310758 43 1 0 3.092192 -1.344660 3.189856 44 1 0 -2.653962 4.625416 -1.069356 45 1 0 5.118281 -0.966874 2.281678 46 1 0 3.165352 -0.084221 -1.444681 47 1 0 7.266696 -0.287881 1.326889 48 1 0 5.332035 0.595981 -2.415730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439121 0.000000 3 F 8.766997 4.692077 0.000000 4 O 4.658551 4.301574 6.322325 0.000000 5 N 5.107966 3.683679 6.278025 2.953828 0.000000 6 N 2.568436 5.367250 8.774228 3.194803 4.851973 7 N 5.976702 4.828245 6.666077 2.816456 1.361234 8 N 7.178375 5.080824 6.570265 4.823997 2.193037 9 N 9.363147 12.913623 15.920668 9.662036 11.166198 10 C 3.884227 2.915537 5.698383 1.419171 2.504282 11 C 2.844149 3.115937 6.393588 2.409864 3.874151 12 C 3.698324 2.998984 6.427464 2.421338 1.459888 13 C 5.035597 2.384230 4.154602 2.432832 2.965884 14 C 3.930835 4.110183 6.401466 2.846789 5.074779 15 C 1.762313 4.168837 7.871284 3.062628 4.337753 16 C 5.238954 1.364729 3.600513 3.753500 3.540173 17 C 6.282871 3.627522 3.624741 2.757718 3.709399 18 C 2.548631 6.290741 10.033694 4.474515 5.706535 19 C 6.539041 2.337867 2.354377 4.885342 4.587624 20 C 7.422388 4.120125 2.365073 4.148138 4.719727 21 C 5.981186 3.906578 6.224728 4.233413 1.345252 22 C 1.721560 6.026338 10.189070 5.204187 5.913221 23 C 7.500868 3.592555 1.357008 5.004076 5.061870 24 C 3.992950 7.680229 11.211810 5.284965 6.671055 25 C 7.110425 5.483508 6.794897 4.066205 2.101847 26 C 4.711402 8.758752 12.507967 6.653110 7.797545 27 C 4.999441 8.134822 11.189362 5.023289 6.767103 28 C 6.087897 10.043438 13.630413 7.587044 8.824868 29 C 6.315936 9.502929 12.426348 6.200949 7.925896 30 C 6.785344 10.385456 13.600565 7.398528 8.888595 31 C 8.208767 11.778916 14.871268 8.626466 10.128480 32 H 2.762308 2.359232 6.095620 3.318406 4.148015 33 H 3.298136 3.916460 7.480898 2.614659 2.075500 34 H 3.436613 2.344351 6.384118 3.369229 2.062799 35 H 4.418922 4.974880 6.952889 2.569389 5.247695 36 H 4.789019 3.913808 5.466526 3.138706 5.233572 37 H 3.820122 4.609025 7.084900 3.873156 5.978605 38 H 5.249677 4.653223 6.449593 0.974586 2.466663 39 H 6.510068 4.509616 4.500714 2.341615 3.895348 40 H 6.932101 2.568422 2.615039 5.856916 5.289941 41 H 8.377382 5.202161 2.606753 4.761866 5.507278 42 H 5.885289 3.528381 6.230030 4.902852 2.134354 43 H 2.450930 6.827980 11.140199 6.246903 6.733136 44 H 8.044280 6.488262 7.318267 4.667493 3.142007 45 H 4.436662 8.715812 12.723528 7.137853 8.032367 46 H 4.943994 7.538885 10.287500 4.106356 6.123479 47 H 6.779055 10.888313 14.612176 8.620666 9.723990 48 H 7.139450 9.990621 12.564750 6.357416 8.235742 6 7 8 9 10 6 N 0.000000 7 N 5.146040 0.000000 8 N 7.000127 2.254174 0.000000 9 N 7.632215 10.784632 12.742638 0.000000 10 C 3.275675 3.027723 4.546691 10.467768 0.000000 11 C 2.509005 4.505558 5.995323 10.087181 1.572535 12 C 3.616750 2.451627 3.621739 10.498664 1.553856 13 C 4.720524 3.506907 4.504743 11.927071 1.543878 14 C 3.049039 5.455272 7.103506 10.150624 2.575552 15 C 1.297582 4.933230 6.527894 8.890180 2.581546 16 C 5.560731 4.401293 4.806382 13.009414 2.587470 17 C 5.559680 3.798347 4.840090 12.352699 2.560593 18 C 1.383152 6.048670 7.788210 6.869154 4.490990 19 C 6.890820 5.337129 5.389533 14.313899 3.880130 20 C 6.891627 4.837248 5.416412 13.710396 3.858126 21 C 6.093120 2.206024 1.326341 12.336648 3.638341 22 C 2.316457 6.522034 7.963430 7.769888 4.853306 23 C 7.437848 5.489763 5.648596 14.605261 4.341376 24 C 2.466672 6.774692 8.642815 5.395246 5.612754 25 C 6.450136 1.323865 1.358081 11.806838 4.186628 26 C 3.754755 7.952644 9.703693 4.829140 6.898576 27 C 2.857049 6.598318 8.650924 4.830584 5.693907 28 C 4.895107 8.821762 10.638218 3.506809 8.008007 29 C 4.243433 7.618384 9.684119 3.506927 6.992929 30 C 5.097934 8.678168 10.635350 2.584974 8.056047 31 C 6.492859 9.813482 11.775884 1.157054 9.376788 32 H 3.327792 5.025230 6.163902 10.957273 2.149308 33 H 2.990402 2.743967 4.154961 9.520168 2.165415 34 H 4.093799 3.318796 3.924604 11.165641 2.198459 35 H 2.846509 5.368075 7.252338 9.398016 2.862119 36 H 4.090923 5.601785 7.085599 11.131939 2.793535 37 H 3.257712 6.450017 8.053074 10.161176 3.518214 38 H 3.839710 1.969119 4.100151 9.825091 1.956510 39 H 5.352680 3.635608 5.052046 11.682249 2.729246 40 H 7.613512 6.169709 5.946466 15.137219 4.740259 41 H 7.633749 5.406541 6.000677 14.134615 4.724223 42 H 6.441269 3.234876 2.152007 12.934536 4.038140 43 H 3.358846 7.375673 8.694414 7.733966 5.868395 44 H 7.156010 2.103863 2.153605 11.973596 5.026205 45 H 4.111585 8.352119 9.943774 5.626993 7.178740 46 H 2.489081 5.865444 8.007328 5.642817 4.926780 47 H 5.856092 9.764881 11.501567 3.492346 8.980198 48 H 4.871744 7.761611 9.892616 3.492684 7.323483 11 12 13 14 15 11 C 0.000000 12 C 2.562956 0.000000 13 C 2.542606 2.549928 0.000000 14 C 1.539131 3.932202 3.092696 0.000000 15 C 1.512454 2.931330 3.901719 2.502159 0.000000 16 C 3.175336 3.132864 1.395730 3.833690 4.513185 17 C 3.589881 3.659776 1.399139 3.655809 4.952453 18 C 3.694719 4.495489 5.963816 4.306445 2.230745 19 C 4.454319 4.437452 2.456065 4.849753 5.849069 20 C 4.763708 4.830917 2.446690 4.704186 6.202870 21 C 4.950605 2.544405 3.696633 6.185881 5.468254 22 C 3.929660 4.620950 6.232956 4.777419 2.449285 23 C 5.083810 5.114149 2.797605 5.188074 6.550017 24 C 4.966434 5.626751 7.115818 5.366308 3.598094 25 C 5.705063 3.501307 4.341679 6.659647 6.191412 26 C 6.193126 6.764463 8.407158 6.636022 4.742635 27 C 5.263736 5.891491 7.155667 5.433087 4.147500 28 C 7.391204 7.900018 9.524090 7.719544 5.994194 29 C 6.629098 7.164420 8.435385 6.709119 5.534183 30 C 7.585989 8.082019 9.543929 7.758186 6.332713 31 C 8.961683 9.405876 10.848855 9.066575 7.743141 32 H 1.091150 2.836831 2.645324 2.146054 2.103923 33 H 2.801092 1.090215 3.483151 4.166309 2.590249 34 H 2.789862 1.087572 2.843917 4.266443 3.153212 35 H 2.178971 4.223288 3.566614 1.089191 2.776990 36 H 2.179244 4.270671 2.723458 1.091351 3.454974 37 H 2.165834 4.721763 4.030951 1.091914 2.717955 38 H 3.241135 2.429302 2.770758 3.812491 3.780162 39 H 3.788878 3.894830 2.135719 3.682690 4.994165 40 H 5.160965 5.121121 3.429882 5.619529 6.482942 41 H 5.644271 5.733586 3.428711 5.409012 7.058809 42 H 5.138677 2.882359 3.986657 6.456545 5.652240 43 H 4.960323 5.495434 7.229266 5.813778 3.506542 44 H 6.556584 4.484387 5.148561 7.384558 7.029491 45 H 6.371623 6.932326 8.660361 6.932114 4.868125 46 H 4.627061 5.301812 6.326623 4.691314 3.752952 47 H 8.323619 8.796614 10.500060 8.686580 6.884978 48 H 7.094776 7.596915 8.693140 7.043636 6.164358 16 17 18 19 20 16 C 0.000000 17 C 2.368752 0.000000 18 C 6.686254 6.886726 0.000000 19 C 1.385051 2.784747 8.043183 0.000000 20 C 2.755913 1.393055 8.217312 2.425535 0.000000 21 C 3.860690 4.379072 6.863039 4.639718 5.085536 22 C 6.688484 7.345598 1.372801 8.035989 8.606115 23 C 2.362183 2.383209 8.695774 1.384700 1.383708 24 C 7.974268 7.887175 1.474013 9.325090 9.252508 25 C 5.021642 4.468910 7.299380 5.720891 5.227212 26 C 9.180639 9.243379 2.513036 10.544145 10.604312 27 C 8.200457 7.697946 2.493342 9.505735 9.068743 28 C 10.388005 10.255072 3.785198 11.745939 11.630372 29 C 9.529690 8.881087 3.773263 10.819978 10.243418 30 C 10.552386 10.100014 4.284195 11.879077 11.473957 31 C 11.902867 11.326734 5.712105 13.216931 12.692871 32 H 2.755634 3.867079 4.310896 3.983112 4.834639 33 H 4.160520 4.514065 3.669957 5.495424 5.774166 34 H 2.920838 4.137511 4.826144 4.197392 5.137032 35 H 4.569388 3.868544 4.149228 5.583346 5.010047 36 H 3.366338 3.038779 5.374044 4.145517 3.871877 37 H 4.544547 4.657433 4.298433 5.503166 5.597061 38 H 4.063435 2.940789 4.997109 5.124938 4.265309 39 H 3.351121 1.081218 6.701156 3.865929 2.141021 40 H 2.152838 3.866432 8.683713 1.081744 3.410219 41 H 3.838117 2.163881 8.987526 3.400575 1.082256 42 H 3.779139 4.849557 7.133482 4.484215 5.433543 43 H 7.600378 8.380337 2.217325 8.935788 9.626581 44 H 5.915023 5.039072 8.004035 6.517233 5.710969 45 H 9.289152 9.618350 2.743109 10.652637 10.951869 46 H 7.456821 6.753425 2.688710 8.718750 8.113442 47 H 11.309631 11.277899 4.655824 12.675195 12.651180 48 H 9.878470 8.975417 4.638673 11.117537 10.307595 21 22 23 24 25 21 C 0.000000 22 C 6.903316 0.000000 23 C 5.174070 8.877886 0.000000 24 C 7.863276 2.539840 9.868364 0.000000 25 C 2.101857 7.701134 5.783256 7.999342 0.000000 26 C 8.911862 3.024601 11.164196 1.405655 9.123364 27 C 8.034395 3.783407 9.859988 1.404751 7.815058 28 C 9.955451 4.408538 12.285343 2.429765 9.955077 29 C 9.175873 4.963834 11.108539 2.430091 8.766827 30 C 10.081737 5.222581 12.267581 2.810273 9.798497 31 C 11.309883 6.626135 13.547692 4.238193 10.877798 32 H 5.001539 4.211723 4.849921 5.696804 6.106986 33 H 3.196293 3.862704 6.152933 4.706067 3.874961 34 H 2.649752 4.640652 5.129122 6.095943 4.152531 35 H 6.468937 4.914227 5.735594 4.960954 6.613305 36 H 6.227017 5.796059 4.329135 6.435623 6.693949 37 H 7.058574 4.632090 5.942143 5.362944 7.668260 38 H 3.716002 5.723624 5.168002 5.702512 3.195434 39 H 4.746092 7.349882 3.363718 7.535395 4.391771 40 H 5.152987 8.525919 2.161072 10.028067 6.466667 41 H 5.863220 9.479267 2.144755 9.928874 5.691766 42 H 1.078899 6.968928 5.249057 8.247750 3.158419 43 H 7.631651 1.078168 9.841981 2.946641 8.498267 44 H 3.144806 8.518584 6.396367 8.563821 1.079293 45 H 9.061684 2.725675 11.389589 2.165036 9.499858 46 H 7.435390 4.058326 8.973411 2.149798 7.105482 47 H 10.805444 5.062485 13.266034 3.409721 10.867047 48 H 9.501476 5.904075 11.276578 3.410233 8.866082 26 27 28 29 30 26 C 0.000000 27 C 2.414940 0.000000 28 C 1.385563 2.790064 0.000000 29 C 2.789923 1.387165 2.427413 0.000000 30 C 2.415032 2.415056 1.404541 1.402841 0.000000 31 C 3.720377 3.721246 2.454515 2.453909 1.427920 32 H 6.810652 6.168922 8.084354 7.550181 8.415294 33 H 5.792917 5.019903 6.900448 6.263841 7.110521 34 H 7.124109 6.565001 8.348369 7.875826 8.688065 35 H 6.293925 4.771289 7.243651 5.962078 7.107691 36 H 7.720349 6.433697 8.791475 7.681214 8.781350 37 H 6.512313 5.579573 7.617225 6.833573 7.764187 38 H 7.033464 5.369891 7.899984 6.456633 7.654644 39 H 8.923812 7.166959 9.829598 8.259948 9.540241 40 H 11.186186 10.317584 12.435706 11.657944 12.659465 41 H 11.307472 9.616228 12.263261 10.716557 12.000728 42 H 9.226532 8.579480 10.348909 9.775165 10.605708 43 H 2.914543 4.323109 4.248876 5.320857 5.296936 44 H 9.686605 8.231038 10.407905 9.062988 10.126963 45 H 1.082543 3.403384 2.127576 3.872333 3.388102 46 H 3.394153 1.081429 3.871480 2.141888 3.395600 47 H 2.144463 3.872782 1.082723 3.409012 2.159638 48 H 3.872793 2.146293 3.409194 1.082872 2.157865 31 32 33 34 35 31 C 0.000000 32 H 9.816636 0.000000 33 H 8.428755 3.259918 0.000000 34 H 10.049973 2.639251 1.772060 0.000000 35 H 8.351470 3.059152 4.294347 4.782806 0.000000 36 H 10.065471 2.489949 4.737033 4.558393 1.773226 37 H 9.075402 2.465218 4.861570 4.901714 1.771018 38 H 8.825925 4.056107 2.616442 3.478811 3.519775 39 H 10.699171 4.332063 4.559372 4.598486 3.579625 40 H 14.023311 4.506835 6.170919 4.678959 6.448654 41 H 13.159349 5.810357 6.624685 6.132607 5.566919 42 H 11.879057 4.963153 3.580892 2.551173 6.895784 43 H 6.629384 5.140510 4.701867 5.417558 5.968175 44 H 11.110640 7.041597 4.769802 5.203783 7.219475 45 H 4.580130 6.833500 5.981447 7.131065 6.750249 46 H 4.593102 5.621257 4.544608 6.075674 3.925683 47 H 2.678408 8.953172 7.780399 9.178245 8.257708 48 H 2.677584 8.084010 6.756964 8.404089 6.179563 36 37 38 39 40 36 H 0.000000 37 H 1.768146 0.000000 38 H 4.029234 4.842101 0.000000 39 H 3.206462 4.741222 2.453226 0.000000 40 H 4.941212 6.141960 6.101815 4.947612 0.000000 41 H 4.540576 6.302660 4.806788 2.486002 4.298518 42 H 6.479936 7.229120 4.540755 5.394842 4.784218 43 H 6.825593 5.588933 6.717567 8.407539 9.356552 44 H 7.393135 8.424265 3.724715 4.799882 7.297687 45 H 8.016787 6.716908 7.545588 9.410713 11.205307 46 H 5.623292 4.985087 4.470493 6.162931 9.584871 47 H 9.768098 8.523404 8.924671 10.880654 13.325590 48 H 7.936854 7.251369 6.548964 8.247981 12.013901 41 42 43 44 45 41 H 0.000000 42 H 6.300920 0.000000 43 H 10.519554 7.624756 0.000000 44 H 5.995195 4.172292 9.316705 0.000000 45 H 11.725834 9.254366 2.252232 10.144501 0.000000 46 H 8.612152 8.046216 4.803436 7.495730 4.298692 47 H 13.306774 11.150601 4.691898 11.327044 2.447108 48 H 10.678688 10.189686 6.340787 9.045730 4.955184 46 47 48 46 H 0.000000 47 H 4.954200 0.000000 48 H 2.469843 4.304802 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): 0.2702193 0.0615918 0.0586351 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 3072.9668133191 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.01D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-97453.chk" B after Tr= -0.000012 -0.000054 0.000012 Rot= 1.000000 -0.000030 -0.000002 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= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1459 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3171 593. Error on total polarization charges = 0.02223 SCF Done: E(RB3LYP) = -1795.82538523 A.U. after 10 cycles NFock= 10 Conv=0.20D-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 0.000014218 -0.000005363 -0.000017401 2 9 -0.000000493 -0.000003373 0.000002078 3 9 -0.000048221 -0.000005312 -0.000009423 4 8 -0.000021749 0.000002649 -0.000005613 5 7 -0.000024275 0.000058746 0.000042980 6 7 0.000001083 0.000007353 0.000004812 7 7 -0.000012048 0.000008757 -0.000002325 8 7 -0.000016725 0.000011194 -0.000005246 9 7 -0.000009176 0.000005423 -0.000001287 10 6 0.000004429 -0.000042221 0.000018240 11 6 -0.000000209 0.000037210 0.000001113 12 6 -0.000003939 -0.000016667 -0.000025891 13 6 0.000009831 0.000002029 -0.000001830 14 6 -0.000002397 0.000006700 0.000017734 15 6 -0.000011043 0.000000776 -0.000008674 16 6 0.000027850 0.000003184 -0.000007076 17 6 0.000012765 0.000004493 0.000009462 18 6 0.000035105 0.000012973 -0.000002191 19 6 -0.000053791 -0.000000221 -0.000034874 20 6 -0.000021940 -0.000002952 -0.000007752 21 6 0.000031686 -0.000050903 -0.000001903 22 6 -0.000022242 -0.000009855 -0.000002422 23 6 0.000071848 0.000001664 0.000046322 24 6 -0.000021122 -0.000010131 -0.000013890 25 6 0.000033554 -0.000009378 -0.000017316 26 6 -0.000008582 0.000010678 -0.000014050 27 6 -0.000004867 -0.000021396 0.000040155 28 6 -0.000006705 0.000004532 -0.000025352 29 6 0.000010348 0.000004718 -0.000001025 30 6 0.000004452 0.000003196 0.000007619 31 6 0.000021725 -0.000003800 -0.000006581 32 1 0.000001802 -0.000016549 0.000005258 33 1 -0.000000596 0.000010223 0.000007734 34 1 0.000004320 -0.000007610 0.000002070 35 1 -0.000001631 -0.000000852 -0.000001914 36 1 -0.000009917 0.000001806 -0.000007188 37 1 0.000004311 -0.000006180 -0.000009048 38 1 0.000010971 0.000010561 0.000004428 39 1 -0.000003345 0.000001349 -0.000002928 40 1 0.000007495 -0.000000796 0.000003227 41 1 0.000006624 0.000003973 0.000005036 42 1 -0.000000618 -0.000005651 0.000009050 43 1 -0.000001680 -0.000005102 0.000000165 44 1 -0.000003713 0.000006026 0.000005187 45 1 0.000002176 -0.000000100 0.000006917 46 1 -0.000004495 0.000003782 -0.000007339 47 1 -0.000001618 -0.000000280 -0.000002473 48 1 0.000000540 0.000000696 0.000003425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071848 RMS 0.000017063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049323 RMS 0.000008725 Search for a local minimum. Step number 12 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 12 DE= -1.11D-07 DEPred=-9.89D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.62D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00109 0.00250 0.00323 0.00512 0.00652 Eigenvalues --- 0.00808 0.00886 0.01218 0.01458 0.01487 Eigenvalues --- 0.01616 0.01734 0.01758 0.02006 0.02034 Eigenvalues --- 0.02050 0.02111 0.02116 0.02138 0.02144 Eigenvalues --- 0.02153 0.02156 0.02162 0.02186 0.02193 Eigenvalues --- 0.02228 0.02241 0.02280 0.02285 0.02299 Eigenvalues --- 0.02360 0.02470 0.02477 0.02857 0.02932 Eigenvalues --- 0.03631 0.04644 0.04788 0.05106 0.05395 Eigenvalues --- 0.05495 0.05530 0.05648 0.05964 0.06099 Eigenvalues --- 0.07124 0.07790 0.08679 0.09475 0.12973 Eigenvalues --- 0.15025 0.15770 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16012 Eigenvalues --- 0.16022 0.16041 0.16088 0.16169 0.17226 Eigenvalues --- 0.17619 0.18899 0.19398 0.21882 0.22019 Eigenvalues --- 0.22550 0.22858 0.23562 0.23735 0.23971 Eigenvalues --- 0.24400 0.24469 0.24642 0.24913 0.24992 Eigenvalues --- 0.25001 0.25218 0.25401 0.25734 0.26179 Eigenvalues --- 0.26474 0.27013 0.28295 0.28673 0.29846 Eigenvalues --- 0.30983 0.31220 0.31947 0.33241 0.34573 Eigenvalues --- 0.34698 0.34776 0.34858 0.35014 0.35239 Eigenvalues --- 0.35375 0.35629 0.35638 0.35674 0.35766 Eigenvalues --- 0.35785 0.35828 0.35875 0.36111 0.36245 Eigenvalues --- 0.36367 0.38470 0.40961 0.41435 0.42027 Eigenvalues --- 0.42563 0.42885 0.44098 0.45091 0.45460 Eigenvalues --- 0.46132 0.46449 0.47021 0.47340 0.47466 Eigenvalues --- 0.47686 0.48157 0.48545 0.49126 0.50701 Eigenvalues --- 0.51406 0.52952 0.54103 0.55568 0.61257 Eigenvalues --- 0.63605 0.66187 1.31212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.94979055D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.14476 -0.72461 0.09236 -0.50243 -0.12526 RFO-DIIS coefs: 0.11518 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00195874 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33029 -0.00001 0.00041 -0.00022 0.00020 3.33049 R2 3.25328 -0.00002 -0.00004 -0.00004 -0.00008 3.25320 R3 2.57896 0.00000 0.00012 -0.00006 0.00006 2.57903 R4 2.56437 0.00005 -0.00037 0.00024 -0.00014 2.56424 R5 2.68184 0.00000 -0.00026 0.00013 -0.00013 2.68171 R6 1.84170 0.00001 -0.00005 0.00004 -0.00001 1.84169 R7 2.57236 0.00001 -0.00013 0.00006 -0.00007 2.57229 R8 2.75879 0.00001 -0.00006 0.00007 0.00002 2.75880 R9 2.54216 -0.00004 0.00018 -0.00014 0.00004 2.54219 R10 2.45207 0.00001 -0.00009 0.00006 -0.00003 2.45204 R11 2.61378 0.00001 0.00008 -0.00001 0.00007 2.61385 R12 2.50174 -0.00002 -0.00000 -0.00003 -0.00003 2.50171 R13 2.50642 0.00003 -0.00009 0.00008 -0.00001 2.50641 R14 2.56640 0.00002 0.00006 0.00001 0.00007 2.56647 R15 2.18651 -0.00001 0.00005 -0.00002 0.00003 2.18655 R16 2.97166 -0.00002 0.00010 -0.00011 -0.00001 2.97165 R17 2.93636 -0.00000 -0.00000 0.00000 0.00000 2.93636 R18 2.91751 -0.00001 -0.00012 0.00005 -0.00007 2.91744 R19 2.90854 -0.00000 -0.00005 0.00001 -0.00004 2.90850 R20 2.85812 -0.00001 -0.00004 -0.00000 -0.00004 2.85808 R21 2.06197 0.00001 -0.00004 0.00003 -0.00002 2.06196 R22 2.06021 0.00000 -0.00000 0.00001 0.00001 2.06021 R23 2.05521 0.00000 0.00000 -0.00000 -0.00000 2.05521 R24 2.63755 -0.00000 -0.00016 0.00007 -0.00009 2.63746 R25 2.64399 -0.00000 0.00011 -0.00004 0.00006 2.64405 R26 2.05827 -0.00000 0.00002 -0.00001 0.00002 2.05829 R27 2.06235 0.00001 -0.00003 0.00003 0.00000 2.06235 R28 2.06342 0.00001 0.00000 0.00001 0.00001 2.06343 R29 2.61737 0.00003 -0.00005 0.00006 0.00001 2.61738 R30 2.63249 0.00001 -0.00012 0.00007 -0.00005 2.63244 R31 2.04321 0.00000 0.00000 -0.00000 -0.00000 2.04320 R32 2.59422 0.00000 -0.00005 0.00002 -0.00002 2.59420 R33 2.78548 -0.00002 0.00001 -0.00004 -0.00003 2.78545 R34 2.61670 -0.00004 0.00008 -0.00009 -0.00001 2.61670 R35 2.04420 -0.00000 0.00001 -0.00001 0.00000 2.04421 R36 2.61483 0.00000 0.00015 -0.00006 0.00008 2.61491 R37 2.04517 -0.00001 0.00003 -0.00002 0.00001 2.04517 R38 2.03882 0.00001 -0.00003 0.00002 -0.00001 2.03882 R39 2.03744 0.00000 -0.00002 0.00001 -0.00001 2.03743 R40 2.65630 -0.00001 0.00004 -0.00001 0.00003 2.65633 R41 2.65459 -0.00003 0.00004 -0.00005 -0.00001 2.65458 R42 2.03957 0.00000 -0.00002 0.00001 -0.00001 2.03956 R43 2.61834 0.00001 0.00005 -0.00001 0.00004 2.61838 R44 2.04571 0.00001 -0.00006 0.00003 -0.00002 2.04569 R45 2.62136 0.00002 -0.00003 0.00004 0.00001 2.62137 R46 2.04360 0.00001 -0.00000 0.00001 0.00001 2.04361 R47 2.65420 -0.00002 0.00001 -0.00002 -0.00002 2.65418 R48 2.04605 -0.00000 -0.00003 0.00000 -0.00002 2.04603 R49 2.65098 -0.00001 0.00003 -0.00002 0.00001 2.65100 R50 2.04633 -0.00000 -0.00002 -0.00000 -0.00002 2.04631 R51 2.69838 0.00001 -0.00005 0.00003 -0.00002 2.69836 A1 1.55917 0.00001 -0.00011 0.00007 -0.00004 1.55913 A2 1.88848 0.00001 -0.00003 0.00002 -0.00001 1.88847 A3 2.10576 -0.00002 0.00010 -0.00005 0.00006 2.10582 A4 1.90574 0.00001 -0.00008 0.00008 -0.00000 1.90574 A5 2.27168 0.00000 -0.00002 -0.00003 -0.00006 2.27162 A6 1.96523 0.00000 0.00002 -0.00001 0.00002 1.96525 A7 1.79809 0.00000 0.00005 -0.00003 0.00002 1.79812 A8 1.79878 0.00000 -0.00008 0.00004 -0.00004 1.79874 A9 1.87115 0.00000 0.00009 -0.00006 0.00003 1.87118 A10 1.90204 -0.00001 0.00026 -0.00017 0.00009 1.90213 A11 1.92529 -0.00000 0.00002 -0.00001 0.00001 1.92529 A12 1.92203 0.00000 -0.00016 0.00009 -0.00008 1.92196 A13 1.90842 -0.00000 -0.00009 0.00009 -0.00000 1.90842 A14 1.93390 0.00000 -0.00011 0.00006 -0.00005 1.93385 A15 1.94995 -0.00001 0.00000 -0.00001 -0.00001 1.94994 A16 1.98261 -0.00000 0.00000 -0.00002 -0.00001 1.98259 A17 1.85312 0.00001 -0.00020 0.00016 -0.00004 1.85308 A18 1.92261 0.00001 -0.00013 0.00010 -0.00003 1.92258 A19 1.88749 -0.00001 0.00014 -0.00013 0.00001 1.88750 A20 1.86223 -0.00001 0.00021 -0.00012 0.00009 1.86232 A21 1.96099 0.00000 -0.00011 0.00008 -0.00003 1.96096 A22 1.88634 -0.00001 0.00009 -0.00010 -0.00001 1.88633 A23 1.87167 0.00001 0.00003 -0.00001 0.00003 1.87169 A24 1.89709 0.00001 -0.00006 0.00013 0.00007 1.89716 A25 1.94516 -0.00001 0.00001 -0.00005 -0.00004 1.94512 A26 1.90097 -0.00000 0.00004 -0.00005 -0.00001 1.90096 A27 2.15123 0.00000 0.00016 -0.00005 0.00011 2.15134 A28 2.10926 0.00000 -0.00010 0.00005 -0.00005 2.10922 A29 2.02265 -0.00001 -0.00006 -0.00000 -0.00006 2.02259 A30 1.93448 0.00000 0.00004 0.00002 0.00005 1.93453 A31 1.93260 -0.00000 0.00003 -0.00002 0.00000 1.93261 A32 1.91355 0.00001 -0.00010 0.00009 -0.00001 1.91354 A33 1.89927 -0.00000 0.00004 -0.00005 -0.00001 1.89926 A34 1.89508 -0.00001 0.00000 -0.00003 -0.00003 1.89505 A35 1.88784 -0.00000 -0.00001 0.00000 -0.00000 1.88783 A36 1.97707 -0.00000 -0.00002 -0.00000 -0.00002 1.97705 A37 2.10101 -0.00002 0.00000 -0.00006 -0.00006 2.10096 A38 2.20441 0.00002 0.00001 0.00007 0.00008 2.20448 A39 2.08509 0.00000 -0.00005 0.00003 -0.00002 2.08507 A40 2.03270 -0.00000 -0.00002 -0.00002 -0.00004 2.03266 A41 2.16540 0.00000 0.00007 -0.00001 0.00006 2.16546 A42 2.13609 -0.00000 0.00001 0.00000 0.00002 2.13610 A43 2.06484 0.00001 0.00003 0.00004 0.00007 2.06490 A44 2.08223 -0.00000 -0.00004 -0.00004 -0.00009 2.08214 A45 1.99651 -0.00001 -0.00003 -0.00002 -0.00004 1.99646 A46 2.08307 -0.00001 -0.00004 0.00002 -0.00003 2.08304 A47 2.20361 0.00002 0.00007 0.00000 0.00007 2.20368 A48 2.04284 -0.00000 0.00010 -0.00006 0.00004 2.04288 A49 2.11295 -0.00001 -0.00001 -0.00002 -0.00003 2.11293 A50 2.12739 0.00001 -0.00009 0.00008 -0.00001 2.12738 A51 2.06377 0.00000 0.00010 -0.00005 0.00006 2.06382 A52 2.11864 -0.00001 0.00001 -0.00004 -0.00003 2.11861 A53 2.10078 0.00001 -0.00012 0.00009 -0.00003 2.10075 A54 1.92584 -0.00001 0.00008 -0.00007 0.00001 1.92585 A55 2.14707 0.00000 -0.00014 0.00006 -0.00008 2.14700 A56 2.21026 0.00001 0.00006 0.00001 0.00007 2.21033 A57 1.92675 0.00000 0.00013 -0.00004 0.00009 1.92684 A58 2.10210 -0.00001 -0.00018 0.00003 -0.00015 2.10195 A59 2.25434 0.00000 0.00005 0.00001 0.00006 2.25439 A60 2.06550 -0.00000 0.00014 -0.00007 0.00007 2.06557 A61 2.08206 -0.00000 0.00008 -0.00005 0.00004 2.08210 A62 2.13562 0.00001 -0.00022 0.00011 -0.00011 2.13551 A63 2.12102 0.00001 0.00011 -0.00001 0.00010 2.12112 A64 2.09442 -0.00000 -0.00009 0.00005 -0.00005 2.09437 A65 2.06774 -0.00001 -0.00002 -0.00004 -0.00005 2.06769 A66 1.99630 -0.00001 0.00003 -0.00002 0.00001 1.99631 A67 2.12700 0.00001 -0.00004 0.00004 -0.00000 2.12699 A68 2.15988 0.00000 0.00002 -0.00002 -0.00000 2.15988 A69 2.11242 0.00000 0.00001 0.00001 0.00002 2.11244 A70 2.10121 -0.00000 0.00009 -0.00001 0.00007 2.10129 A71 2.06954 -0.00000 -0.00009 0.00000 -0.00009 2.06945 A72 2.11202 0.00001 0.00003 0.00002 0.00005 2.11207 A73 2.07914 -0.00000 -0.00007 0.00005 -0.00002 2.07911 A74 2.09203 -0.00001 0.00004 -0.00007 -0.00003 2.09200 A75 2.09255 0.00001 -0.00004 0.00004 -0.00000 2.09255 A76 2.09689 -0.00001 0.00002 -0.00004 -0.00002 2.09687 A77 2.09374 -0.00000 0.00003 -0.00001 0.00002 2.09376 A78 2.09272 0.00001 -0.00004 0.00002 -0.00002 2.09270 A79 2.09732 -0.00000 0.00004 -0.00002 0.00002 2.09734 A80 2.09315 -0.00000 -0.00000 0.00000 -0.00000 2.09315 A81 2.08892 -0.00002 0.00006 -0.00006 -0.00000 2.08892 A82 2.09652 0.00001 -0.00004 0.00004 0.00000 2.09652 A83 2.09774 0.00001 -0.00002 0.00002 -0.00000 2.09774 A84 3.14118 0.00001 -0.00073 0.00071 -0.00002 3.14116 A85 3.14124 -0.00001 0.00058 -0.00066 -0.00007 3.14117 D1 0.00893 0.00000 0.00006 0.00002 0.00008 0.00901 D2 3.11297 0.00000 0.00005 0.00009 0.00014 3.11311 D3 -0.00568 -0.00000 0.00002 -0.00005 -0.00004 -0.00572 D4 3.13269 0.00000 0.00017 0.00002 0.00020 3.13289 D5 -2.77879 0.00001 0.00020 0.00000 0.00020 -2.77859 D6 -0.69887 0.00001 0.00020 -0.00003 0.00017 -0.69870 D7 1.42792 0.00001 0.00024 -0.00007 0.00017 1.42809 D8 -3.14060 -0.00000 0.00037 -0.00023 0.00014 -3.14046 D9 -0.00361 0.00000 -0.00003 -0.00009 -0.00012 -0.00373 D10 -1.00517 -0.00000 0.00036 -0.00006 0.00029 -1.00488 D11 1.08789 0.00000 0.00028 0.00007 0.00035 1.08824 D12 3.13486 -0.00000 0.00039 -0.00005 0.00035 3.13521 D13 2.14211 -0.00001 0.00085 -0.00023 0.00062 2.14272 D14 -2.04801 -0.00000 0.00077 -0.00010 0.00067 -2.04734 D15 -0.00104 -0.00001 0.00089 -0.00022 0.00067 -0.00037 D16 -0.00002 0.00000 0.00005 0.00013 0.00019 0.00017 D17 -3.13678 -0.00000 0.00001 -0.00004 -0.00003 -3.13681 D18 3.13640 0.00001 -0.00040 0.00029 -0.00011 3.13629 D19 -0.00037 0.00000 -0.00044 0.00012 -0.00032 -0.00069 D20 -0.00956 -0.00000 -0.00012 0.00002 -0.00010 -0.00965 D21 -3.11095 -0.00000 -0.00011 -0.00006 -0.00016 -3.11111 D22 0.00514 0.00000 0.00014 -0.00007 0.00007 0.00520 D23 -3.13424 -0.00000 0.00004 -0.00009 -0.00005 -3.13429 D24 0.00619 -0.00000 -0.00001 0.00002 0.00001 0.00621 D25 -3.13853 -0.00000 0.00003 0.00003 0.00006 -3.13847 D26 0.00355 -0.00000 -0.00005 -0.00011 -0.00016 0.00338 D27 3.14009 -0.00000 -0.00001 0.00007 0.00006 3.14015 D28 -0.00624 0.00001 0.00004 0.00006 0.00009 -0.00615 D29 3.13855 0.00000 0.00000 0.00004 0.00004 3.13860 D30 -0.92205 -0.00001 0.00014 -0.00026 -0.00013 -0.92217 D31 1.26602 0.00000 -0.00004 -0.00015 -0.00018 1.26584 D32 -2.97605 0.00000 0.00009 -0.00020 -0.00011 -2.97616 D33 -2.98905 -0.00000 -0.00014 -0.00007 -0.00021 -2.98926 D34 -0.80098 0.00000 -0.00031 0.00005 -0.00026 -0.80125 D35 1.24013 0.00000 -0.00018 -0.00001 -0.00019 1.23994 D36 1.16527 -0.00001 0.00017 -0.00027 -0.00010 1.16517 D37 -2.92984 -0.00000 -0.00001 -0.00015 -0.00016 -2.93000 D38 -0.88873 -0.00000 0.00012 -0.00021 -0.00008 -0.88882 D39 1.14182 -0.00001 0.00002 -0.00031 -0.00028 1.14153 D40 -0.94500 -0.00000 0.00001 -0.00031 -0.00030 -0.94529 D41 -3.04018 -0.00000 -0.00001 -0.00030 -0.00030 -3.04048 D42 -3.09344 -0.00001 0.00019 -0.00043 -0.00024 -3.09368 D43 1.10293 0.00000 0.00018 -0.00043 -0.00025 1.10268 D44 -0.99225 0.00000 0.00017 -0.00042 -0.00026 -0.99251 D45 -0.97975 -0.00000 -0.00011 -0.00022 -0.00032 -0.98007 D46 -3.06656 0.00000 -0.00012 -0.00022 -0.00033 -3.06689 D47 1.12144 0.00000 -0.00013 -0.00020 -0.00034 1.12110 D48 -3.10377 0.00000 -0.00001 -0.00019 -0.00019 -3.10396 D49 0.04792 0.00000 0.00014 -0.00028 -0.00014 0.04777 D50 1.12578 -0.00000 -0.00008 -0.00016 -0.00023 1.12555 D51 -2.00571 0.00000 0.00007 -0.00025 -0.00019 -2.00590 D52 -0.99593 -0.00001 0.00026 -0.00037 -0.00011 -0.99604 D53 2.15576 -0.00001 0.00040 -0.00046 -0.00006 2.15570 D54 1.12896 -0.00000 -0.00050 0.00011 -0.00040 1.12856 D55 -0.98066 0.00000 -0.00060 0.00017 -0.00042 -0.98108 D56 -3.06237 -0.00000 -0.00054 0.00013 -0.00041 -3.06278 D57 -1.09191 -0.00000 -0.00041 0.00006 -0.00035 -1.09225 D58 3.08166 0.00000 -0.00050 0.00012 -0.00037 3.08129 D59 0.99995 -0.00000 -0.00044 0.00008 -0.00036 0.99959 D60 -3.12097 0.00000 -0.00067 0.00022 -0.00044 -3.12141 D61 1.05260 0.00000 -0.00076 0.00029 -0.00047 1.05213 D62 -1.02911 0.00000 -0.00071 0.00025 -0.00046 -1.02957 D63 1.91999 0.00001 0.00003 0.00014 0.00017 1.92016 D64 -1.26441 0.00001 0.00001 0.00023 0.00024 -1.26417 D65 -2.16061 0.00000 -0.00007 0.00020 0.00012 -2.16048 D66 0.93818 0.00000 -0.00009 0.00028 0.00019 0.93837 D67 -0.11580 -0.00000 0.00014 0.00003 0.00017 -0.11563 D68 2.98299 -0.00000 0.00013 0.00011 0.00024 2.98323 D69 0.00690 -0.00000 0.00003 -0.00005 -0.00002 0.00688 D70 -3.13511 -0.00000 0.00011 -0.00012 -0.00001 -3.13512 D71 3.13886 -0.00000 -0.00011 0.00004 -0.00007 3.13879 D72 -0.00315 -0.00000 -0.00003 -0.00002 -0.00005 -0.00321 D73 3.13517 0.00000 -0.00003 0.00005 0.00002 3.13520 D74 0.00273 0.00000 -0.00003 0.00006 0.00004 0.00277 D75 0.00297 0.00000 0.00010 -0.00003 0.00007 0.00303 D76 -3.12948 0.00000 0.00011 -0.00003 0.00008 -3.12940 D77 -3.14055 0.00000 0.00004 -0.00001 0.00004 -3.14051 D78 0.00154 0.00000 0.00006 -0.00003 0.00002 0.00157 D79 0.00145 0.00000 -0.00004 0.00006 0.00002 0.00147 D80 -3.13964 0.00000 -0.00003 0.00003 0.00001 -3.13963 D81 -0.00116 0.00000 -0.00010 0.00006 -0.00005 -0.00121 D82 -3.14022 -0.00000 0.00001 -0.00002 -0.00001 -3.14023 D83 3.13119 0.00000 -0.00011 0.00005 -0.00006 3.13113 D84 -0.00786 -0.00000 0.00000 -0.00002 -0.00002 -0.00789 D85 0.00175 0.00000 -0.00009 0.00008 -0.00001 0.00174 D86 -3.13626 -0.00000 -0.00026 -0.00001 -0.00027 -3.13653 D87 3.14094 0.00000 0.00001 0.00011 0.00012 3.14106 D88 0.00293 -0.00000 -0.00016 0.00002 -0.00014 0.00279 D89 -3.04106 -0.00001 -0.00315 -0.00019 -0.00334 -3.04440 D90 0.10157 -0.00001 -0.00329 -0.00008 -0.00337 0.09820 D91 0.10304 -0.00001 -0.00326 -0.00021 -0.00347 0.09957 D92 -3.03752 -0.00001 -0.00339 -0.00011 -0.00351 -3.04102 D93 -3.14148 0.00000 -0.00008 0.00007 -0.00001 -3.14148 D94 0.00059 -0.00000 0.00004 -0.00003 0.00000 0.00059 D95 -0.00039 0.00000 -0.00009 0.00010 0.00000 -0.00038 D96 -3.14150 0.00000 0.00002 -0.00001 0.00001 -3.14149 D97 3.14135 -0.00000 0.00015 -0.00013 0.00002 3.14137 D98 -0.00072 -0.00000 0.00003 -0.00002 0.00001 -0.00071 D99 -0.00275 -0.00000 0.00004 -0.00006 -0.00002 -0.00277 D100 3.13836 0.00000 -0.00008 0.00005 -0.00003 3.13833 D101 -3.13648 -0.00000 -0.00023 0.00004 -0.00019 -3.13667 D102 0.01157 -0.00000 -0.00041 0.00004 -0.00037 0.01120 D103 0.00409 -0.00000 -0.00010 -0.00005 -0.00015 0.00394 D104 -3.13104 -0.00000 -0.00028 -0.00006 -0.00034 -3.13138 D105 3.13742 0.00000 0.00019 -0.00004 0.00015 3.13757 D106 -0.00283 0.00000 0.00017 -0.00005 0.00013 -0.00270 D107 -0.00317 0.00000 0.00006 0.00006 0.00012 -0.00305 D108 3.13976 0.00000 0.00004 0.00005 0.00010 3.13986 D109 -0.00227 0.00000 0.00007 0.00001 0.00008 -0.00219 D110 -3.14047 -0.00000 -0.00002 0.00000 -0.00002 -3.14049 D111 3.13298 0.00000 0.00025 0.00001 0.00026 3.13324 D112 -0.00523 0.00000 0.00016 0.00001 0.00017 -0.00506 D113 0.00044 -0.00000 0.00000 -0.00002 -0.00002 0.00042 D114 -3.13998 -0.00000 -0.00002 -0.00002 -0.00005 -3.14003 D115 3.14068 0.00000 0.00002 -0.00001 0.00001 3.14069 D116 0.00027 -0.00000 -0.00001 -0.00002 -0.00002 0.00024 D117 -0.00055 0.00000 -0.00000 0.00004 0.00003 -0.00052 D118 3.14145 0.00000 -0.00003 0.00002 -0.00001 3.14144 D119 3.13766 0.00000 0.00009 0.00004 0.00013 3.13779 D120 -0.00352 0.00000 0.00006 0.00003 0.00009 -0.00343 D121 0.00146 -0.00000 -0.00003 -0.00003 -0.00006 0.00140 D122 -3.14054 -0.00000 -0.00001 -0.00002 -0.00002 -3.14057 D123 -3.14131 -0.00000 -0.00001 -0.00002 -0.00003 -3.14134 D124 -0.00013 -0.00000 0.00002 -0.00001 0.00001 -0.00012 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.012870 0.001800 NO RMS Displacement 0.001959 0.001200 NO Predicted change in Energy=-1.160156D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750731 -1.697692 2.556573 2 9 0 -3.579813 -1.144630 1.751391 3 9 0 -7.060330 -1.207941 -1.394636 4 8 0 -0.920815 0.298409 -1.306516 5 7 0 -2.143111 2.082566 0.705225 6 7 0 1.562080 -1.011555 0.218174 7 7 0 -1.831123 2.806212 -0.404664 8 7 0 -3.453380 3.839962 0.770510 9 7 0 8.716345 0.913594 -1.614866 10 6 0 -1.589315 -0.201688 -0.158971 11 6 0 -0.887876 -1.552432 0.236398 12 6 0 -1.452403 0.829534 0.995285 13 6 0 -3.075167 -0.471751 -0.479528 14 6 0 -0.811336 -2.524453 -0.954475 15 6 0 0.483579 -1.366477 0.846297 16 6 0 -3.992313 -0.927359 0.468732 17 6 0 -3.577293 -0.277668 -1.770994 18 6 0 2.668835 -0.965337 1.046527 19 6 0 -5.326557 -1.182033 0.197969 20 6 0 -4.909947 -0.518421 -2.097479 21 6 0 -3.111528 2.717870 1.389557 22 6 0 2.414480 -1.305675 2.351910 23 6 0 -5.757857 -0.966887 -1.100135 24 6 0 3.973845 -0.569416 0.487184 25 6 0 -2.646292 3.846019 -0.321761 26 6 0 5.148826 -0.617586 1.257251 27 6 0 4.063272 -0.130213 -0.844136 28 6 0 6.369321 -0.237462 0.722701 29 6 0 5.279712 0.251876 -1.390502 30 6 0 6.443843 0.201763 -0.609304 31 6 0 7.699053 0.594822 -1.165071 32 1 0 -1.514349 -2.006383 1.005845 33 1 0 -0.395209 1.051998 1.141659 34 1 0 -1.863321 0.442687 1.924966 35 1 0 -0.177161 -2.121808 -1.743179 36 1 0 -1.805318 -2.712973 -1.363752 37 1 0 -0.392898 -3.477359 -0.624069 38 1 0 -1.099308 1.254374 -1.370339 39 1 0 -2.897652 0.063781 -2.539455 40 1 0 -5.996028 -1.532887 0.971847 41 1 0 -5.280858 -0.363975 -3.102395 42 1 0 -3.524566 2.339673 2.311719 43 1 0 3.092066 -1.345818 3.189584 44 1 0 -2.652951 4.625772 -1.067956 45 1 0 5.117314 -0.960063 2.283696 46 1 0 3.166129 -0.090532 -1.446678 47 1 0 7.265549 -0.281274 1.328604 48 1 0 5.332697 0.589654 -2.417966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439347 0.000000 3 F 8.767244 4.692067 0.000000 4 O 4.658534 4.301561 6.322222 0.000000 5 N 5.108048 3.684205 6.278208 2.953697 0.000000 6 N 2.568498 5.367264 8.774148 3.194597 4.851725 7 N 5.976625 4.828627 6.666189 2.816216 1.361196 8 N 7.178453 5.081758 6.571093 4.823953 2.193060 9 N 9.363265 12.913693 15.920203 9.661697 11.165889 10 C 3.884329 2.915597 5.698370 1.419102 2.504264 11 C 2.844177 3.115771 6.393601 2.409830 3.874096 12 C 3.698417 2.999149 6.427431 2.421357 1.459897 13 C 5.035705 2.384205 4.154627 2.432753 2.965958 14 C 3.930781 4.109755 6.401318 2.846835 5.074727 15 C 1.762418 4.168881 7.871307 3.062478 4.337660 16 C 5.239175 1.364763 3.600499 3.753413 3.540498 17 C 6.283000 3.627510 3.624721 2.757621 3.709345 18 C 2.548667 6.290834 10.033683 4.474311 5.706227 19 C 6.539292 2.337869 2.354364 4.885258 4.587946 20 C 7.422543 4.120096 2.365073 4.148012 4.719711 21 C 5.981318 3.907572 6.225493 4.233418 1.345271 22 C 1.721519 6.026451 10.189121 5.203976 5.912984 23 C 7.501153 3.592585 1.356935 5.004052 5.062102 24 C 3.992974 7.680289 11.211690 5.284712 6.670659 25 C 7.110366 5.484159 6.795389 4.066024 2.101823 26 C 4.711487 8.758487 12.507779 6.652255 7.795377 27 C 4.999474 8.135266 11.189239 5.023807 6.768759 28 C 6.088014 10.043228 13.630131 7.586236 8.822943 29 C 6.316003 9.503311 12.426091 6.201271 7.927282 30 C 6.785443 10.385536 13.600247 7.398219 8.888261 31 C 8.208863 11.778975 14.870845 8.626123 10.128157 32 H 2.762360 2.358940 6.095713 3.318337 4.147916 33 H 3.297871 3.916459 7.480906 2.614904 2.075501 34 H 3.437065 2.344366 6.383826 3.369216 2.062826 35 H 4.419131 4.974428 6.952313 2.569269 5.247513 36 H 4.788854 3.913139 5.466373 3.139114 5.233733 37 H 3.819893 4.608781 7.085103 3.873093 5.978547 38 H 5.249569 4.653313 6.449602 0.974578 2.466453 39 H 6.510221 4.509652 4.500642 2.341596 3.895224 40 H 6.932335 2.568371 2.615066 5.856822 5.290327 41 H 8.377516 5.202136 2.606769 4.761712 5.507177 42 H 5.885442 3.529503 6.230912 4.902846 2.134325 43 H 2.450789 6.828092 11.140252 6.246729 6.732973 44 H 8.044157 6.488862 7.318738 4.667256 3.141976 45 H 4.436847 8.715357 12.723466 7.136693 8.028881 46 H 4.943999 7.539662 10.287457 4.107802 6.127076 47 H 6.779160 10.887884 14.611830 8.619539 9.721071 48 H 7.139496 9.991202 12.564461 6.358189 8.238374 6 7 8 9 10 6 N 0.000000 7 N 5.145590 0.000000 8 N 6.999795 2.254194 0.000000 9 N 7.632152 10.784047 12.741894 0.000000 10 C 3.275577 3.027590 4.546824 10.467574 0.000000 11 C 2.509016 4.505381 5.995415 10.087097 1.572527 12 C 3.616714 2.451641 3.621755 10.498733 1.553857 13 C 4.720406 3.506892 4.505165 11.926773 1.543842 14 C 3.049109 5.455112 7.103644 10.150516 2.575522 15 C 1.297564 4.932959 6.527817 8.890134 2.581508 16 C 5.560679 4.401490 4.807168 13.009246 2.587472 17 C 5.559544 3.798194 4.840400 12.352206 2.560557 18 C 1.383190 6.048154 7.787722 6.869190 4.490905 19 C 6.890776 5.337352 5.390457 14.313669 3.880137 20 C 6.891485 4.837145 5.416868 13.709829 3.858074 21 C 6.092895 2.206008 1.326338 12.336148 3.638529 22 C 2.316447 6.521615 7.963052 7.770068 4.853214 23 C 7.437836 5.489918 5.649400 14.604919 4.341436 24 C 2.466671 6.774062 8.642139 5.395297 5.612618 25 C 6.449647 1.323848 1.358117 11.805963 4.186602 26 C 3.754950 7.950098 9.700753 4.829157 6.897913 27 C 2.856787 6.599971 8.652712 4.830594 5.694409 28 C 4.895237 8.819421 10.635466 3.506804 8.007403 29 C 4.243217 7.619743 9.685620 3.506943 6.993277 30 C 5.097890 8.677563 10.634633 2.584980 8.055880 31 C 6.492785 9.812885 11.775151 1.157071 9.376590 32 H 3.327840 5.025032 6.164006 10.957257 2.149264 33 H 2.990327 2.744127 4.154865 9.520399 2.165469 34 H 4.094060 3.318805 3.924606 11.166086 2.198430 35 H 2.846844 5.367736 7.252237 9.398115 2.861949 36 H 4.091048 5.601957 7.086053 11.131955 2.793691 37 H 3.257529 6.449798 8.053235 10.160730 3.518202 38 H 3.839374 1.968828 4.100019 9.824610 1.956435 39 H 5.352576 3.635346 5.052152 11.681693 2.729272 40 H 7.613462 6.170008 5.947529 15.137050 4.740249 41 H 7.633566 5.406340 6.001013 14.133881 4.724148 42 H 6.441089 3.234833 2.152036 12.934127 4.038319 43 H 3.358850 7.375348 8.694084 7.734352 5.868320 44 H 7.155423 2.103843 2.153635 11.972479 5.026127 45 H 4.112022 8.348227 9.939154 5.626935 7.177787 46 H 2.488572 5.869365 8.011405 5.642823 4.927960 47 H 5.856273 9.761467 11.497457 3.492354 8.979300 48 H 4.871413 7.764459 9.895758 3.492703 7.324174 11 12 13 14 15 11 C 0.000000 12 C 2.562883 0.000000 13 C 2.542570 2.549859 0.000000 14 C 1.539111 3.932145 3.092586 0.000000 15 C 1.512430 2.931329 3.901669 2.502098 0.000000 16 C 3.175252 3.132902 1.395684 3.833386 4.513202 17 C 3.589932 3.659693 1.399173 3.655854 4.952414 18 C 3.694751 4.495420 5.963726 4.306558 2.230773 19 C 4.454275 4.437475 2.456067 4.849479 5.849105 20 C 4.763740 4.830816 2.446704 4.704172 6.202833 21 C 4.950746 2.544397 3.697092 6.186059 5.468256 22 C 3.929611 4.620859 6.232872 4.777394 2.449275 23 C 5.083886 5.114181 2.797702 5.187996 6.550099 24 C 4.966442 5.626669 7.115662 5.366424 3.598086 25 C 5.704984 3.501308 4.341885 6.659603 6.191168 26 C 6.193372 6.763063 8.406648 6.637124 4.742811 27 C 5.263471 5.892984 7.155900 5.431976 4.147302 28 C 7.391384 7.898871 9.523581 7.720433 5.994323 29 C 6.628837 7.165686 8.435491 6.708129 5.534007 30 C 7.585943 8.082049 9.543690 7.758159 6.332685 31 C 8.961594 9.405923 10.848565 9.066474 7.743084 32 H 1.091141 2.836613 2.645294 2.146038 2.103961 33 H 2.800942 1.090218 3.483136 4.166287 2.590082 34 H 2.789849 1.087571 2.843653 4.266354 3.153497 35 H 2.178997 4.223251 3.566222 1.089199 2.777137 36 H 2.179228 4.270710 2.723499 1.091351 3.454912 37 H 2.165814 4.721673 4.031022 1.091920 2.717722 38 H 3.241060 2.429268 2.770752 3.812533 3.779929 39 H 3.789024 3.894805 2.135791 3.682911 4.994164 40 H 5.160861 5.121143 3.429859 5.619160 6.482960 41 H 5.644312 5.733456 3.428720 5.409053 7.058748 42 H 5.138830 2.882251 3.987120 6.456730 5.652277 43 H 4.960235 5.495390 7.229186 5.813687 3.506512 44 H 6.556450 4.484384 5.148714 7.384453 7.029170 45 H 6.372177 6.929924 8.659712 6.934116 4.868551 46 H 4.626538 5.304767 6.327281 4.688973 3.752578 47 H 8.323888 8.794754 10.499335 8.687945 6.885158 48 H 7.094344 7.599040 8.693463 7.041918 6.164074 16 17 18 19 20 16 C 0.000000 17 C 2.368695 0.000000 18 C 6.686269 6.886613 0.000000 19 C 1.385056 2.784712 8.043215 0.000000 20 C 2.755852 1.393027 8.217205 2.425495 0.000000 21 C 3.861528 4.379414 6.862674 4.640634 5.085992 22 C 6.688534 7.345508 1.372789 8.036070 8.606049 23 C 2.362213 2.383262 8.695821 1.384696 1.383751 24 C 7.974217 7.886962 1.473998 9.325043 9.252289 25 C 5.022130 4.468986 7.298763 5.721473 5.227395 26 C 9.180313 9.242888 2.513104 10.543925 10.603913 27 C 8.200702 7.697989 2.493290 9.505851 9.068641 28 C 10.387681 10.254524 3.785269 11.745686 11.629886 29 C 9.529837 8.880976 3.773248 10.819995 10.243160 30 C 10.552272 10.099631 4.284226 11.878928 11.473530 31 C 11.902705 11.326268 5.712123 13.216717 12.692343 32 H 2.755556 3.867173 4.310970 3.983108 4.834743 33 H 4.160510 4.514113 3.669749 5.495420 5.774175 34 H 2.920660 4.137238 4.826451 4.197171 5.136704 35 H 4.568878 3.868142 4.149648 5.582787 5.009555 36 H 3.365913 3.039154 5.374172 4.145103 3.872097 37 H 4.544503 4.657664 4.298297 5.503205 5.597319 38 H 4.063449 2.940762 4.996725 5.124969 4.265267 39 H 3.351094 1.081217 6.701055 3.865893 2.140943 40 H 2.152827 3.866398 8.683752 1.081747 3.410201 41 H 3.838059 2.163842 8.987370 3.400546 1.082259 42 H 3.780065 4.849928 7.133163 4.485257 5.434060 43 H 7.600432 8.380252 2.217337 8.935872 9.626517 44 H 5.915452 5.039086 8.003309 6.517771 5.711101 45 H 9.288729 9.617815 2.743294 10.652417 10.951517 46 H 7.457370 6.753809 2.688617 8.719057 8.113547 47 H 11.309124 11.277178 4.655888 12.674812 12.650573 48 H 9.878774 8.975452 4.638628 11.117630 10.307391 21 22 23 24 25 21 C 0.000000 22 C 6.903030 0.000000 23 C 5.174848 8.877978 0.000000 24 C 7.862763 2.539862 9.868313 0.000000 25 C 2.101849 7.700642 5.783751 7.998542 0.000000 26 C 8.909334 3.024631 11.164006 1.405669 9.120358 27 C 8.036089 3.783508 9.860027 1.404745 7.816748 28 C 9.953150 4.408647 12.285082 2.429808 9.952236 29 C 9.177297 4.963987 11.108449 2.430126 8.768216 30 C 10.081238 5.222732 12.267361 2.810319 9.797645 31 C 11.309382 6.626292 13.547383 4.238227 10.876931 32 H 5.001678 4.211720 4.850058 5.696855 6.106917 33 H 3.196087 3.862342 6.153010 4.705949 3.874987 34 H 2.649744 4.640974 5.128894 6.096235 4.152529 35 H 6.468928 4.914512 5.735112 4.961380 6.613017 36 H 6.227436 5.795975 4.329074 6.435800 6.694279 37 H 7.058789 4.631850 5.942381 5.362785 7.668184 38 H 3.715895 5.723259 5.168084 5.702060 3.195200 39 H 4.746268 7.349804 3.363732 7.535181 4.391659 40 H 5.154004 8.526011 2.161062 10.028038 6.467363 41 H 5.863565 9.479160 2.144779 9.928586 5.691829 42 H 1.078895 6.968676 5.249922 8.247296 3.158426 43 H 7.631399 1.078161 9.842074 2.946745 8.497851 44 H 3.144798 8.518005 6.396821 8.562877 1.079290 45 H 9.057623 2.725695 11.389456 2.165082 9.495284 46 H 7.439108 4.058426 8.973607 2.149781 7.109579 47 H 10.801959 5.062551 13.265668 3.409741 10.862912 48 H 9.504287 5.904234 11.276519 3.410252 8.869175 26 27 28 29 30 26 C 0.000000 27 C 2.414910 0.000000 28 C 1.385585 2.790044 0.000000 29 C 2.789927 1.387168 2.427412 0.000000 30 C 2.415043 2.415052 1.404533 1.402848 0.000000 31 C 3.720381 3.721233 2.454500 2.453903 1.427908 32 H 6.811011 6.168655 8.084646 7.549932 8.415310 33 H 5.791131 5.021858 6.899065 6.265522 7.110655 34 H 7.123218 6.566631 8.347721 7.877288 8.688472 35 H 6.295348 4.770325 7.244843 5.961227 7.107908 36 H 7.721426 6.432806 8.792392 7.680410 8.781431 37 H 6.513707 5.577568 7.618289 6.831773 7.763839 38 H 7.031902 5.370866 7.898533 6.457345 7.654169 39 H 8.923287 7.167022 9.828998 8.259828 9.539814 40 H 11.186019 10.317694 12.435516 11.657976 12.659363 41 H 11.307040 9.615984 12.262710 10.716132 12.000174 42 H 9.224154 8.581086 10.346768 9.776535 10.605292 43 H 2.914532 4.323406 4.249043 5.321242 5.297261 44 H 9.683343 8.232687 10.404754 9.064334 10.125902 45 H 1.082530 3.403379 2.127528 3.872325 3.388063 46 H 3.394129 1.081433 3.871465 2.141876 3.395592 47 H 2.144461 3.872751 1.082711 3.409008 2.159633 48 H 3.872785 2.146297 3.409179 1.082859 2.157861 31 32 33 34 35 31 C 0.000000 32 H 9.816614 0.000000 33 H 8.428944 3.259542 0.000000 34 H 10.050396 2.639035 1.772056 0.000000 35 H 8.351588 3.059171 4.294517 4.782788 0.000000 36 H 10.065487 2.489764 4.737141 4.558204 1.773227 37 H 9.074966 2.465369 4.861366 4.901682 1.771008 38 H 8.825435 4.055988 2.616648 3.478733 3.519654 39 H 10.698649 4.332235 4.559539 4.598311 3.579375 40 H 14.023153 4.506751 6.170870 4.678739 6.448055 41 H 13.158670 5.810485 6.624692 6.132261 5.566432 42 H 11.878644 4.963313 3.580505 2.551052 6.895805 43 H 6.629739 5.140440 4.701553 5.417921 5.968430 44 H 11.109544 7.041487 4.769870 5.203778 7.219092 45 H 4.580069 6.834226 5.978340 7.129212 6.752543 46 H 4.593083 5.620696 4.548406 6.078460 3.923211 47 H 2.678411 8.953591 7.778161 9.176930 8.259380 48 H 2.677576 8.083559 6.759704 8.406267 6.177856 36 37 38 39 40 36 H 0.000000 37 H 1.768148 0.000000 38 H 4.029682 4.842028 0.000000 39 H 3.207154 4.741537 2.453239 0.000000 40 H 4.940616 6.141905 6.101846 4.947578 0.000000 41 H 4.540931 6.302969 4.806707 2.485870 4.298520 42 H 6.480288 7.229389 4.540627 5.395052 4.785406 43 H 6.825419 5.588594 6.717255 8.407472 9.356645 44 H 7.393454 8.424109 3.724455 4.799682 7.298359 45 H 8.018691 6.719696 7.543348 9.410140 11.205153 46 H 5.621330 4.981361 4.473092 6.163393 9.585133 47 H 9.769471 8.525239 8.922631 10.879872 13.325286 48 H 7.935362 7.248524 6.550578 8.248027 12.013993 41 42 43 44 45 41 H 0.000000 42 H 6.301342 0.000000 43 H 10.519452 7.624520 0.000000 44 H 5.995199 4.172309 9.316210 0.000000 45 H 11.725497 9.250467 2.251905 10.139633 0.000000 46 H 8.612070 8.049648 4.803765 7.499910 4.298709 47 H 13.306124 11.147307 4.691958 11.322511 2.447012 48 H 10.678268 10.192330 6.341223 9.048942 4.955162 46 47 48 46 H 0.000000 47 H 4.954172 0.000000 48 H 2.469832 4.304790 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): 0.2701785 0.0615930 0.0586394 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 3072.9638212027 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.02D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-97453.chk" B after Tr= 0.000019 -0.000096 -0.000042 Rot= 1.000000 -0.000073 -0.000005 0.000007 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42570867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3360 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2920 1263. Error on total polarization charges = 0.02224 SCF Done: E(RB3LYP) = -1795.82538536 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 -0.000005385 0.000004280 -0.000053437 2 9 -0.000006737 0.000000978 -0.000009267 3 9 -0.000085244 -0.000012137 -0.000016544 4 8 -0.000002262 0.000006599 -0.000023848 5 7 -0.000034076 0.000062292 0.000087474 6 7 0.000010320 0.000004208 0.000018440 7 7 -0.000004912 0.000009899 -0.000019523 8 7 0.000016632 0.000011254 -0.000016271 9 7 -0.000042379 -0.000007920 0.000011709 10 6 0.000003321 -0.000054805 0.000055860 11 6 -0.000000509 0.000041071 -0.000013535 12 6 0.000002274 -0.000007026 -0.000035610 13 6 -0.000002592 0.000006420 -0.000054824 14 6 -0.000000348 -0.000007928 0.000007371 15 6 -0.000006321 -0.000006674 0.000033237 16 6 0.000023873 -0.000004847 0.000032937 17 6 0.000020703 0.000006070 0.000020000 18 6 0.000015218 0.000015960 -0.000012104 19 6 -0.000067266 -0.000004383 -0.000031847 20 6 -0.000057941 -0.000015604 -0.000003427 21 6 0.000023241 -0.000076882 -0.000020604 22 6 -0.000009515 -0.000014376 0.000014388 23 6 0.000144623 0.000021474 0.000041594 24 6 -0.000004506 -0.000008634 -0.000014338 25 6 0.000007911 0.000003749 -0.000007483 26 6 0.000004147 0.000016788 -0.000023778 27 6 -0.000008320 -0.000011560 0.000019626 28 6 -0.000035311 -0.000003702 -0.000019637 29 6 0.000013668 -0.000003163 0.000019194 30 6 -0.000001385 0.000002791 -0.000002134 31 6 0.000060788 0.000014549 -0.000020402 32 1 0.000009068 -0.000022925 0.000012102 33 1 -0.000000714 0.000007225 0.000003480 34 1 0.000002472 -0.000003893 0.000003025 35 1 -0.000003322 0.000000722 0.000003796 36 1 -0.000010055 0.000002354 -0.000008461 37 1 0.000000630 -0.000005050 -0.000010511 38 1 0.000010670 0.000021945 -0.000002374 39 1 0.000003048 0.000003570 0.000003821 40 1 0.000008674 -0.000000759 0.000003226 41 1 0.000006532 0.000003791 0.000005955 42 1 -0.000004379 -0.000000065 0.000012666 43 1 0.000007980 -0.000004456 -0.000003402 44 1 -0.000004670 0.000008057 0.000005020 45 1 -0.000000575 -0.000004639 0.000015793 46 1 -0.000000718 0.000002460 -0.000004624 47 1 0.000004205 -0.000000287 0.000001355 48 1 -0.000000556 0.000003205 -0.000004085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144623 RMS 0.000025734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087616 RMS 0.000011787 Search for a local minimum. Step number 13 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 12 13 DE= -1.34D-07 DEPred=-1.16D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 7.27D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00097 0.00250 0.00323 0.00413 0.00646 Eigenvalues --- 0.00803 0.00884 0.01220 0.01440 0.01492 Eigenvalues --- 0.01632 0.01748 0.01758 0.02015 0.02033 Eigenvalues --- 0.02050 0.02111 0.02116 0.02138 0.02145 Eigenvalues --- 0.02153 0.02156 0.02162 0.02186 0.02193 Eigenvalues --- 0.02228 0.02242 0.02280 0.02284 0.02298 Eigenvalues --- 0.02361 0.02470 0.02488 0.02906 0.03085 Eigenvalues --- 0.03665 0.04675 0.04796 0.05127 0.05408 Eigenvalues --- 0.05496 0.05554 0.05655 0.05840 0.06181 Eigenvalues --- 0.07088 0.07811 0.08709 0.09437 0.12852 Eigenvalues --- 0.14821 0.15783 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16023 0.16053 0.16071 0.16267 0.17291 Eigenvalues --- 0.17602 0.18941 0.19313 0.21950 0.22196 Eigenvalues --- 0.22595 0.23053 0.23569 0.23824 0.23966 Eigenvalues --- 0.24356 0.24444 0.24687 0.24915 0.24992 Eigenvalues --- 0.25005 0.25173 0.25452 0.25736 0.25943 Eigenvalues --- 0.26871 0.27009 0.28494 0.28589 0.29855 Eigenvalues --- 0.31032 0.31822 0.32168 0.33335 0.34576 Eigenvalues --- 0.34704 0.34787 0.34869 0.35025 0.35267 Eigenvalues --- 0.35314 0.35628 0.35641 0.35693 0.35776 Eigenvalues --- 0.35786 0.35826 0.35920 0.36120 0.36254 Eigenvalues --- 0.36378 0.38360 0.40990 0.41436 0.42027 Eigenvalues --- 0.42655 0.43422 0.44290 0.45164 0.45516 Eigenvalues --- 0.46397 0.46603 0.47007 0.47412 0.47474 Eigenvalues --- 0.47858 0.48285 0.48636 0.49052 0.50594 Eigenvalues --- 0.51691 0.52898 0.54108 0.58653 0.61648 Eigenvalues --- 0.62736 0.67524 1.34137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.17058566D-07. 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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.16851 -0.77543 -0.57373 0.18065 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00233683 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33049 -0.00004 0.00024 -0.00015 0.00009 3.33058 R2 3.25320 -0.00000 -0.00011 0.00000 -0.00011 3.25309 R3 2.57903 -0.00001 0.00008 -0.00004 0.00004 2.57907 R4 2.56424 0.00009 -0.00016 0.00016 0.00000 2.56424 R5 2.68171 0.00004 -0.00017 0.00012 -0.00005 2.68166 R6 1.84169 0.00002 -0.00002 0.00003 0.00001 1.84169 R7 2.57229 0.00003 -0.00009 0.00005 -0.00004 2.57225 R8 2.75880 0.00002 0.00002 0.00003 0.00006 2.75886 R9 2.54219 -0.00006 0.00004 -0.00008 -0.00004 2.54215 R10 2.45204 0.00000 -0.00004 0.00002 -0.00002 2.45202 R11 2.61385 -0.00001 0.00009 -0.00002 0.00007 2.61392 R12 2.50171 -0.00001 -0.00005 0.00000 -0.00004 2.50167 R13 2.50641 0.00003 -0.00000 0.00004 0.00004 2.50646 R14 2.56647 -0.00001 0.00009 -0.00003 0.00007 2.56654 R15 2.18655 -0.00004 0.00004 -0.00002 0.00002 2.18657 R16 2.97165 -0.00001 -0.00004 -0.00003 -0.00007 2.97158 R17 2.93636 0.00000 0.00000 0.00000 0.00000 2.93637 R18 2.91744 0.00001 -0.00009 0.00003 -0.00006 2.91738 R19 2.90850 0.00001 -0.00005 0.00003 -0.00002 2.90848 R20 2.85808 0.00000 -0.00006 0.00002 -0.00004 2.85804 R21 2.06196 0.00001 -0.00002 0.00003 0.00001 2.06196 R22 2.06021 0.00000 0.00001 -0.00001 0.00000 2.06022 R23 2.05521 0.00000 -0.00000 0.00001 0.00001 2.05522 R24 2.63746 0.00002 -0.00011 0.00004 -0.00007 2.63739 R25 2.64405 -0.00002 0.00008 -0.00004 0.00004 2.64410 R26 2.05829 -0.00001 0.00002 -0.00001 0.00001 2.05830 R27 2.06235 0.00001 0.00000 0.00001 0.00002 2.06237 R28 2.06343 0.00000 0.00002 -0.00000 0.00001 2.06344 R29 2.61738 0.00003 0.00002 0.00003 0.00005 2.61742 R30 2.63244 0.00002 -0.00007 0.00004 -0.00002 2.63242 R31 2.04320 0.00000 -0.00000 -0.00000 -0.00000 2.04320 R32 2.59420 0.00001 -0.00003 0.00002 -0.00000 2.59419 R33 2.78545 -0.00001 -0.00005 -0.00000 -0.00005 2.78540 R34 2.61670 -0.00004 -0.00002 -0.00004 -0.00006 2.61664 R35 2.04421 -0.00000 0.00000 -0.00001 -0.00000 2.04420 R36 2.61491 -0.00002 0.00010 -0.00005 0.00005 2.61496 R37 2.04517 -0.00001 0.00001 -0.00001 -0.00001 2.04517 R38 2.03882 0.00001 -0.00001 0.00001 0.00000 2.03882 R39 2.03743 0.00000 -0.00002 0.00001 -0.00001 2.03742 R40 2.65633 -0.00001 0.00003 -0.00001 0.00002 2.65635 R41 2.65458 -0.00002 -0.00002 -0.00000 -0.00003 2.65456 R42 2.03956 0.00001 -0.00001 0.00001 -0.00000 2.03956 R43 2.61838 -0.00001 0.00006 -0.00003 0.00002 2.61840 R44 2.04569 0.00002 -0.00003 0.00003 -0.00000 2.04569 R45 2.62137 0.00001 0.00001 0.00001 0.00002 2.62139 R46 2.04361 0.00000 0.00001 -0.00000 0.00001 2.04362 R47 2.65418 -0.00001 -0.00003 0.00000 -0.00003 2.65416 R48 2.04603 0.00001 -0.00003 0.00002 -0.00001 2.04601 R49 2.65100 -0.00001 0.00002 -0.00001 0.00000 2.65100 R50 2.04631 0.00000 -0.00003 0.00001 -0.00002 2.04629 R51 2.69836 0.00002 -0.00002 0.00002 -0.00000 2.69835 A1 1.55913 0.00001 -0.00005 0.00004 -0.00001 1.55912 A2 1.88847 0.00002 -0.00000 0.00007 0.00007 1.88854 A3 2.10582 -0.00002 0.00005 -0.00004 0.00001 2.10583 A4 1.90574 0.00001 0.00001 0.00001 0.00001 1.90575 A5 2.27162 0.00001 -0.00006 0.00004 -0.00002 2.27160 A6 1.96525 0.00001 0.00002 0.00000 0.00002 1.96526 A7 1.79812 0.00000 0.00003 -0.00001 0.00002 1.79813 A8 1.79874 0.00002 -0.00005 0.00001 -0.00004 1.79870 A9 1.87118 0.00000 0.00004 0.00002 0.00005 1.87123 A10 1.90213 -0.00001 0.00010 0.00003 0.00013 1.90226 A11 1.92529 0.00000 -0.00001 -0.00001 -0.00001 1.92528 A12 1.92196 0.00001 -0.00010 0.00004 -0.00006 1.92190 A13 1.90842 -0.00000 0.00002 -0.00001 0.00001 1.90843 A14 1.93385 -0.00000 -0.00005 -0.00006 -0.00011 1.93374 A15 1.94994 -0.00002 -0.00002 -0.00001 -0.00002 1.94991 A16 1.98259 0.00000 -0.00002 0.00005 0.00003 1.98262 A17 1.85308 0.00002 -0.00003 0.00007 0.00003 1.85312 A18 1.92258 0.00002 -0.00003 0.00007 0.00004 1.92262 A19 1.88750 -0.00001 0.00001 -0.00008 -0.00007 1.88742 A20 1.86232 -0.00001 0.00011 -0.00011 -0.00001 1.86231 A21 1.96096 0.00002 -0.00003 0.00006 0.00003 1.96098 A22 1.88633 -0.00001 -0.00004 0.00000 -0.00004 1.88629 A23 1.87169 -0.00000 0.00005 -0.00005 0.00000 1.87170 A24 1.89716 0.00001 0.00010 0.00005 0.00015 1.89730 A25 1.94512 -0.00001 -0.00006 -0.00004 -0.00010 1.94502 A26 1.90096 0.00000 -0.00002 -0.00001 -0.00004 1.90092 A27 2.15134 -0.00001 0.00015 -0.00010 0.00004 2.15138 A28 2.10922 0.00001 -0.00006 0.00007 0.00000 2.10922 A29 2.02259 -0.00000 -0.00008 0.00004 -0.00005 2.02254 A30 1.93453 -0.00001 0.00007 -0.00001 0.00005 1.93459 A31 1.93261 -0.00000 0.00000 -0.00001 -0.00001 1.93260 A32 1.91354 0.00001 -0.00000 0.00005 0.00005 1.91359 A33 1.89926 0.00000 -0.00002 -0.00002 -0.00004 1.89923 A34 1.89505 -0.00000 -0.00005 -0.00000 -0.00005 1.89499 A35 1.88783 -0.00000 -0.00001 -0.00000 -0.00001 1.88783 A36 1.97705 -0.00000 -0.00003 0.00000 -0.00002 1.97703 A37 2.10096 -0.00002 -0.00009 -0.00004 -0.00013 2.10083 A38 2.20448 0.00002 0.00011 0.00004 0.00015 2.20463 A39 2.08507 0.00001 -0.00002 0.00000 -0.00002 2.08505 A40 2.03266 -0.00000 -0.00006 0.00002 -0.00004 2.03262 A41 2.16546 -0.00000 0.00008 -0.00002 0.00005 2.16551 A42 2.13610 -0.00000 0.00002 -0.00002 0.00001 2.13611 A43 2.06490 -0.00000 0.00009 -0.00002 0.00008 2.06498 A44 2.08214 0.00001 -0.00011 0.00003 -0.00008 2.08206 A45 1.99646 -0.00001 -0.00006 -0.00001 -0.00006 1.99640 A46 2.08304 -0.00000 -0.00004 0.00001 -0.00002 2.08301 A47 2.20368 0.00001 0.00010 -0.00001 0.00009 2.20377 A48 2.04288 -0.00001 0.00005 -0.00005 -0.00000 2.04288 A49 2.11293 -0.00000 -0.00004 -0.00002 -0.00006 2.11287 A50 2.12738 0.00001 -0.00001 0.00007 0.00006 2.12744 A51 2.06382 -0.00000 0.00007 -0.00005 0.00003 2.06385 A52 2.11861 -0.00000 -0.00004 -0.00001 -0.00005 2.11856 A53 2.10075 0.00001 -0.00003 0.00006 0.00003 2.10077 A54 1.92585 -0.00001 0.00001 -0.00000 0.00001 1.92586 A55 2.14700 0.00001 -0.00010 0.00005 -0.00005 2.14695 A56 2.21033 0.00000 0.00009 -0.00005 0.00004 2.21036 A57 1.92684 -0.00001 0.00012 -0.00004 0.00008 1.92692 A58 2.10195 0.00001 -0.00019 0.00006 -0.00013 2.10182 A59 2.25439 -0.00000 0.00007 -0.00002 0.00005 2.25444 A60 2.06557 -0.00001 0.00009 -0.00005 0.00004 2.06561 A61 2.08210 -0.00001 0.00004 -0.00005 -0.00000 2.08210 A62 2.13551 0.00002 -0.00014 0.00010 -0.00004 2.13548 A63 2.12112 -0.00000 0.00013 -0.00004 0.00009 2.12122 A64 2.09437 0.00001 -0.00006 0.00004 -0.00002 2.09436 A65 2.06769 -0.00001 -0.00007 -0.00001 -0.00008 2.06761 A66 1.99631 -0.00002 0.00001 -0.00001 0.00000 1.99631 A67 2.12699 0.00002 -0.00000 0.00003 0.00003 2.12703 A68 2.15988 0.00000 -0.00001 -0.00003 -0.00003 2.15984 A69 2.11244 0.00000 0.00003 -0.00000 0.00002 2.11246 A70 2.10129 -0.00000 0.00009 -0.00000 0.00009 2.10137 A71 2.06945 -0.00000 -0.00011 0.00000 -0.00011 2.06933 A72 2.11207 0.00000 0.00007 -0.00001 0.00007 2.11214 A73 2.07911 0.00000 -0.00003 0.00003 0.00001 2.07912 A74 2.09200 -0.00000 -0.00005 -0.00003 -0.00007 2.09193 A75 2.09255 0.00001 0.00000 0.00003 0.00003 2.09258 A76 2.09687 -0.00001 -0.00003 -0.00003 -0.00005 2.09681 A77 2.09376 -0.00001 0.00002 -0.00000 0.00002 2.09379 A78 2.09270 0.00001 -0.00002 0.00002 -0.00001 2.09269 A79 2.09734 -0.00000 0.00002 -0.00003 -0.00000 2.09734 A80 2.09315 -0.00000 -0.00000 0.00001 0.00001 2.09315 A81 2.08892 -0.00002 -0.00001 -0.00003 -0.00004 2.08888 A82 2.09652 0.00001 0.00001 0.00003 0.00004 2.09656 A83 2.09774 0.00001 -0.00000 0.00000 0.00000 2.09774 A84 3.14116 0.00001 -0.00015 0.00019 0.00003 3.14119 A85 3.14117 -0.00000 0.00038 -0.00031 0.00007 3.14124 D1 0.00901 0.00000 0.00008 -0.00013 -0.00005 0.00896 D2 3.11311 0.00000 0.00020 -0.00020 -0.00000 3.11311 D3 -0.00572 -0.00000 -0.00004 0.00017 0.00013 -0.00558 D4 3.13289 0.00000 0.00023 0.00012 0.00035 3.13323 D5 -2.77859 0.00000 0.00047 0.00016 0.00063 -2.77797 D6 -0.69870 0.00001 0.00043 0.00023 0.00066 -0.69804 D7 1.42809 0.00000 0.00043 0.00017 0.00059 1.42869 D8 -3.14046 0.00000 0.00006 -0.00006 -0.00000 -3.14046 D9 -0.00373 0.00001 -0.00019 0.00025 0.00006 -0.00368 D10 -1.00488 -0.00001 0.00026 -0.00034 -0.00008 -1.00496 D11 1.08824 0.00000 0.00034 -0.00025 0.00009 1.08833 D12 3.13521 -0.00000 0.00032 -0.00029 0.00002 3.13524 D13 2.14272 -0.00001 0.00057 -0.00072 -0.00015 2.14257 D14 -2.04734 -0.00000 0.00065 -0.00063 0.00002 -2.04732 D15 -0.00037 -0.00001 0.00063 -0.00068 -0.00005 -0.00042 D16 0.00017 -0.00001 0.00028 -0.00040 -0.00011 0.00005 D17 -3.13681 -0.00000 -0.00002 -0.00003 -0.00005 -3.13686 D18 3.13629 -0.00000 -0.00000 -0.00005 -0.00005 3.13624 D19 -0.00069 0.00001 -0.00031 0.00032 0.00002 -0.00067 D20 -0.00965 -0.00000 -0.00010 0.00005 -0.00005 -0.00970 D21 -3.11111 -0.00000 -0.00022 0.00013 -0.00009 -3.11120 D22 0.00520 0.00000 0.00007 0.00008 0.00015 0.00536 D23 -3.13429 -0.00000 -0.00006 -0.00006 -0.00012 -3.13441 D24 0.00621 -0.00000 0.00005 -0.00003 0.00002 0.00623 D25 -3.13847 -0.00000 0.00008 -0.00014 -0.00005 -3.13853 D26 0.00338 0.00001 -0.00024 0.00035 0.00012 0.00350 D27 3.14015 -0.00000 0.00008 -0.00003 0.00005 3.14020 D28 -0.00615 -0.00000 0.00012 -0.00020 -0.00008 -0.00623 D29 3.13860 -0.00000 0.00008 -0.00009 -0.00001 3.13859 D30 -0.92217 -0.00001 -0.00011 -0.00000 -0.00011 -0.92228 D31 1.26584 0.00000 -0.00018 0.00012 -0.00006 1.26578 D32 -2.97616 0.00000 -0.00009 0.00006 -0.00003 -2.97619 D33 -2.98926 -0.00000 -0.00020 -0.00007 -0.00026 -2.98952 D34 -0.80125 0.00001 -0.00027 0.00006 -0.00021 -0.80146 D35 1.23994 0.00000 -0.00018 -0.00001 -0.00018 1.23976 D36 1.16517 -0.00001 -0.00008 -0.00001 -0.00009 1.16508 D37 -2.93000 0.00000 -0.00016 0.00012 -0.00004 -2.93004 D38 -0.88882 -0.00000 -0.00006 0.00005 -0.00001 -0.88883 D39 1.14153 -0.00000 -0.00048 0.00009 -0.00039 1.14114 D40 -0.94529 -0.00000 -0.00047 0.00002 -0.00045 -0.94575 D41 -3.04048 -0.00000 -0.00047 0.00003 -0.00044 -3.04092 D42 -3.09368 -0.00000 -0.00043 0.00015 -0.00028 -3.09397 D43 1.10268 -0.00000 -0.00042 0.00008 -0.00035 1.10233 D44 -0.99251 0.00000 -0.00042 0.00009 -0.00033 -0.99285 D45 -0.98007 0.00000 -0.00050 0.00012 -0.00039 -0.98045 D46 -3.06689 0.00000 -0.00050 0.00005 -0.00045 -3.06734 D47 1.12110 0.00000 -0.00050 0.00006 -0.00043 1.12067 D48 -3.10396 0.00000 -0.00033 0.00016 -0.00016 -3.10413 D49 0.04777 0.00000 -0.00027 0.00006 -0.00020 0.04757 D50 1.12555 0.00000 -0.00038 0.00015 -0.00023 1.12532 D51 -2.00590 0.00000 -0.00032 0.00005 -0.00027 -2.00616 D52 -0.99604 -0.00001 -0.00024 0.00015 -0.00009 -0.99612 D53 2.15570 -0.00001 -0.00018 0.00005 -0.00013 2.15557 D54 1.12856 -0.00000 -0.00055 0.00032 -0.00023 1.12833 D55 -0.98108 0.00000 -0.00057 0.00036 -0.00021 -0.98129 D56 -3.06278 -0.00000 -0.00057 0.00034 -0.00023 -3.06301 D57 -1.09225 -0.00001 -0.00048 0.00020 -0.00028 -1.09253 D58 3.08129 -0.00000 -0.00051 0.00025 -0.00026 3.08103 D59 0.99959 -0.00000 -0.00050 0.00022 -0.00028 0.99931 D60 -3.12141 0.00000 -0.00060 0.00035 -0.00025 -3.12166 D61 1.05213 0.00001 -0.00062 0.00039 -0.00023 1.05190 D62 -1.02957 0.00000 -0.00061 0.00037 -0.00025 -1.02982 D63 1.92016 0.00001 0.00027 0.00011 0.00038 1.92054 D64 -1.26417 0.00001 0.00040 0.00004 0.00043 -1.26373 D65 -2.16048 0.00000 0.00020 0.00020 0.00040 -2.16008 D66 0.93837 0.00000 0.00033 0.00012 0.00045 0.93882 D67 -0.11563 -0.00000 0.00025 0.00007 0.00033 -0.11530 D68 2.98323 -0.00000 0.00038 -0.00000 0.00038 2.98361 D69 0.00688 0.00000 -0.00003 -0.00003 -0.00006 0.00682 D70 -3.13512 -0.00000 -0.00001 -0.00006 -0.00008 -3.13519 D71 3.13879 0.00000 -0.00008 0.00006 -0.00002 3.13877 D72 -0.00321 -0.00000 -0.00007 0.00003 -0.00004 -0.00324 D73 3.13520 0.00000 0.00003 0.00004 0.00007 3.13527 D74 0.00277 0.00000 0.00005 0.00003 0.00008 0.00285 D75 0.00303 -0.00000 0.00009 -0.00006 0.00003 0.00306 D76 -3.12940 -0.00000 0.00011 -0.00006 0.00004 -3.12935 D77 -3.14051 -0.00000 0.00004 -0.00004 0.00001 -3.14051 D78 0.00157 -0.00000 0.00003 -0.00003 -0.00001 0.00156 D79 0.00147 0.00000 0.00003 -0.00001 0.00002 0.00150 D80 -3.13963 0.00000 0.00001 -0.00000 0.00001 -3.13962 D81 -0.00121 0.00000 -0.00006 0.00005 -0.00001 -0.00122 D82 -3.14023 -0.00000 -0.00002 0.00001 -0.00001 -3.14024 D83 3.13113 0.00000 -0.00008 0.00006 -0.00002 3.13111 D84 -0.00789 -0.00000 -0.00004 0.00002 -0.00002 -0.00791 D85 0.00174 -0.00000 -0.00001 -0.00018 -0.00019 0.00155 D86 -3.13653 -0.00000 -0.00031 -0.00012 -0.00043 -3.13696 D87 3.14106 0.00000 0.00014 -0.00003 0.00011 3.14117 D88 0.00279 -0.00000 -0.00016 0.00003 -0.00013 0.00266 D89 -3.04440 -0.00001 -0.00404 -0.00017 -0.00421 -3.04861 D90 0.09820 -0.00001 -0.00407 -0.00017 -0.00424 0.09396 D91 0.09957 -0.00001 -0.00419 -0.00033 -0.00452 0.09505 D92 -3.04102 -0.00001 -0.00422 -0.00033 -0.00455 -3.04557 D93 -3.14148 0.00000 -0.00000 0.00001 0.00001 -3.14148 D94 0.00059 -0.00000 -0.00000 -0.00000 -0.00000 0.00059 D95 -0.00038 0.00000 0.00001 0.00001 0.00002 -0.00036 D96 -3.14149 -0.00000 0.00002 -0.00000 0.00001 -3.14148 D97 3.14137 -0.00000 0.00002 -0.00003 -0.00001 3.14136 D98 -0.00071 -0.00000 0.00002 -0.00002 -0.00000 -0.00071 D99 -0.00277 -0.00000 -0.00003 0.00001 -0.00001 -0.00278 D100 3.13833 0.00000 -0.00003 0.00002 -0.00000 3.13833 D101 -3.13667 -0.00000 -0.00022 -0.00001 -0.00023 -3.13690 D102 0.01120 -0.00000 -0.00045 -0.00001 -0.00046 0.01074 D103 0.00394 -0.00000 -0.00019 -0.00002 -0.00021 0.00373 D104 -3.13138 -0.00000 -0.00042 -0.00002 -0.00044 -3.13182 D105 3.13757 0.00000 0.00018 0.00001 0.00020 3.13777 D106 -0.00270 -0.00000 0.00016 -0.00001 0.00015 -0.00256 D107 -0.00305 0.00000 0.00015 0.00002 0.00017 -0.00287 D108 3.13986 0.00000 0.00013 -0.00000 0.00012 3.13998 D109 -0.00219 0.00000 0.00010 0.00001 0.00011 -0.00208 D110 -3.14049 -0.00000 -0.00002 -0.00001 -0.00003 -3.14052 D111 3.13324 0.00000 0.00033 0.00001 0.00033 3.13358 D112 -0.00506 0.00000 0.00020 -0.00001 0.00019 -0.00487 D113 0.00042 -0.00000 -0.00003 -0.00001 -0.00004 0.00038 D114 -3.14003 -0.00000 -0.00006 -0.00001 -0.00007 -3.14009 D115 3.14069 0.00000 0.00000 0.00001 0.00001 3.14071 D116 0.00024 0.00000 -0.00003 0.00002 -0.00001 0.00023 D117 -0.00052 0.00000 0.00003 0.00000 0.00003 -0.00049 D118 3.14144 -0.00000 -0.00003 0.00001 -0.00002 3.14142 D119 3.13779 0.00000 0.00015 0.00002 0.00017 3.13796 D120 -0.00343 0.00000 0.00010 0.00002 0.00012 -0.00331 D121 0.00140 -0.00000 -0.00007 0.00000 -0.00006 0.00133 D122 -3.14057 0.00000 -0.00001 -0.00000 -0.00001 -3.14058 D123 -3.14134 -0.00000 -0.00003 -0.00000 -0.00003 -3.14137 D124 -0.00012 0.00000 0.00002 -0.00001 0.00002 -0.00010 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.015414 0.001800 NO RMS Displacement 0.002337 0.001200 NO Predicted change in Energy=-1.080955D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750754 -1.699227 2.555834 2 9 0 -3.579653 -1.145665 1.751005 3 9 0 -7.060551 -1.207087 -1.394663 4 8 0 -0.920925 0.298705 -1.306448 5 7 0 -2.142817 2.082364 0.705899 6 7 0 1.562020 -1.011494 0.217855 7 7 0 -1.830320 2.806417 -0.403557 8 7 0 -3.452709 3.840040 0.771569 9 7 0 8.716223 0.913828 -1.615078 10 6 0 -1.589338 -0.201738 -0.159036 11 6 0 -0.887956 -1.552592 0.235913 12 6 0 -1.452480 0.829022 0.995642 13 6 0 -3.075193 -0.471623 -0.479575 14 6 0 -0.811666 -2.524310 -0.955210 15 6 0 0.483549 -1.366916 0.845729 16 6 0 -3.992268 -0.927678 0.468482 17 6 0 -3.577467 -0.276851 -1.770905 18 6 0 2.668796 -0.965657 1.046268 19 6 0 -5.326588 -1.182132 0.197754 20 6 0 -4.910163 -0.517351 -2.097359 21 6 0 -3.111342 2.717527 1.390168 22 6 0 2.414426 -1.307020 2.351378 23 6 0 -5.758030 -0.966291 -1.100153 24 6 0 3.973759 -0.569399 0.487120 25 6 0 -2.645259 3.846362 -0.320475 26 6 0 5.148033 -0.613116 1.258554 27 6 0 4.063939 -0.134372 -0.845504 28 6 0 6.368515 -0.232946 0.723974 29 6 0 5.280358 0.247760 -1.391915 30 6 0 6.443781 0.201957 -0.609394 31 6 0 7.698957 0.595065 -1.165195 32 1 0 -1.514378 -2.006748 1.005285 33 1 0 -0.395303 1.051233 1.142532 34 1 0 -1.863803 0.441851 1.925014 35 1 0 -0.177768 -2.121455 -1.744039 36 1 0 -1.805759 -2.712813 -1.364250 37 1 0 -0.393037 -3.477278 -0.625203 38 1 0 -1.098903 1.254809 -1.369691 39 1 0 -2.897957 0.064934 -2.539330 40 1 0 -5.995930 -1.533355 0.971575 41 1 0 -5.281128 -0.362345 -3.102166 42 1 0 -3.524757 2.338933 2.311999 43 1 0 3.091993 -1.348019 3.189019 44 1 0 -2.651484 4.626476 -1.066297 45 1 0 5.116055 -0.951906 2.286206 46 1 0 3.167380 -0.098001 -1.449133 47 1 0 7.264131 -0.273297 1.331006 48 1 0 5.333864 0.582221 -2.420425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439212 0.000000 3 F 8.767275 4.692083 0.000000 4 O 4.658697 4.301519 6.322199 0.000000 5 N 5.108370 3.684687 6.278292 2.953642 0.000000 6 N 2.568515 5.367062 8.774235 3.194548 4.851388 7 N 5.976685 4.829208 6.666770 2.816173 1.361175 8 N 7.178870 5.082584 6.571345 4.823809 2.193069 9 N 9.363400 12.913582 15.920222 9.661690 11.165624 10 C 3.884458 2.915580 5.698392 1.419075 2.504312 11 C 2.844100 3.115498 6.393675 2.409827 3.874077 12 C 3.698713 2.999138 6.427266 2.421447 1.459926 13 C 5.035731 2.384177 4.154681 2.432693 2.966062 14 C 3.930566 4.109260 6.401309 2.846879 5.074712 15 C 1.762466 4.168704 7.871362 3.062468 4.337614 16 C 5.239140 1.364784 3.600519 3.753338 3.540790 17 C 6.283098 3.627491 3.624744 2.757572 3.709269 18 C 2.548686 6.290642 10.033775 4.474370 5.705954 19 C 6.539266 2.337883 2.354367 4.885219 4.588196 20 C 7.422601 4.120065 2.365097 4.147953 4.719637 21 C 5.981829 3.908167 6.225281 4.233245 1.345250 22 C 1.721462 6.026231 10.189111 5.204095 5.913036 23 C 7.501180 3.592576 1.356937 5.004035 5.062202 24 C 3.992975 7.680073 11.211768 5.284734 6.670249 25 C 7.110528 5.484930 6.796030 4.065875 2.101803 26 C 4.711543 8.757775 12.507673 6.651534 7.792788 27 C 4.999506 8.135667 11.189574 5.024827 6.770863 28 C 6.088098 10.042604 13.630018 7.585591 8.820644 29 C 6.316074 9.503651 12.426368 6.202081 7.929068 30 C 6.785552 10.385413 13.600332 7.398252 8.887946 31 C 8.208980 11.778854 14.870893 8.626131 10.127861 32 H 2.762172 2.358585 6.095838 3.318344 4.147940 33 H 3.297863 3.916208 7.480835 2.615354 2.075497 34 H 3.437740 2.344063 6.383216 3.369252 2.062856 35 H 4.419201 4.973965 6.952038 2.569231 5.247448 36 H 4.788546 3.912476 5.466349 3.139350 5.233818 37 H 3.819518 4.608395 7.085307 3.873088 5.978561 38 H 5.249505 4.653508 6.450023 0.974582 2.466308 39 H 6.510456 4.509682 4.500609 2.341645 3.895096 40 H 6.932180 2.568308 2.615139 5.856749 5.290603 41 H 8.377578 5.202103 2.606817 4.761614 5.506992 42 H 5.886100 3.529894 6.230204 4.902614 2.134278 43 H 2.450647 6.827861 11.140204 6.246954 6.733250 44 H 8.044226 6.489707 7.319710 4.667131 3.141961 45 H 4.437008 8.714317 12.723350 7.135567 8.024674 46 H 4.944063 7.540619 10.288032 4.109984 6.131586 47 H 6.779201 10.886923 14.611562 8.618497 9.717540 48 H 7.139542 9.991857 12.564845 6.359537 8.241668 6 7 8 9 10 6 N 0.000000 7 N 5.144956 0.000000 8 N 6.999392 2.254206 0.000000 9 N 7.632112 10.783285 12.741338 0.000000 10 C 3.275486 3.027682 4.546883 10.467528 0.000000 11 C 2.509083 4.505323 5.995445 10.087103 1.572491 12 C 3.616582 2.451655 3.621789 10.498837 1.553858 13 C 4.720340 3.507283 4.505366 11.926706 1.543810 14 C 3.049439 5.455147 7.103649 10.150709 2.575463 15 C 1.297555 4.932688 6.527788 8.890123 2.581482 16 C 5.560572 4.402037 4.807714 13.009155 2.587439 17 C 5.559604 3.798513 4.840302 12.352199 2.560552 18 C 1.383229 6.047527 7.787362 6.869250 4.490884 19 C 6.890750 5.337975 5.391001 14.313628 3.880143 20 C 6.891556 4.837544 5.416805 13.709824 3.858055 21 C 6.092637 2.205985 1.326360 12.335969 3.638494 22 C 2.316430 6.521342 7.963121 7.770302 4.853241 23 C 7.437898 5.490490 5.649661 14.604931 4.341456 24 C 2.466665 6.773239 8.641556 5.395384 5.612552 25 C 6.449012 1.323826 1.358152 11.805042 4.186663 26 C 3.755163 7.946901 9.697449 4.829213 6.897170 27 C 2.856515 6.601957 8.655106 4.830602 5.695201 28 C 4.895374 8.816459 10.632400 3.506849 8.006753 29 C 4.243008 7.621373 9.687703 3.506939 6.993909 30 C 5.097881 8.676769 10.634059 2.584987 8.055854 31 C 6.492754 9.812099 11.774573 1.157080 9.376549 32 H 3.327882 5.025058 6.164144 10.957247 2.149260 33 H 2.990148 2.744145 4.154851 9.520672 2.165579 34 H 4.094248 3.318815 3.924633 11.166555 2.198364 35 H 2.847439 5.367657 7.252100 9.398545 2.861832 36 H 4.091391 5.602270 7.086187 11.132275 2.793721 37 H 3.257773 6.449785 8.053304 10.160723 3.518183 38 H 3.838873 1.968724 4.099856 9.824112 1.956461 39 H 5.352771 3.635533 5.051854 11.681782 2.729358 40 H 7.613346 6.170649 5.948221 15.136939 4.740204 41 H 7.633650 5.406627 6.000748 14.133856 4.724100 42 H 6.440970 3.234796 2.152077 12.934235 4.038176 43 H 3.358851 7.375303 8.694431 7.734809 5.868414 44 H 7.154675 2.103842 2.153647 11.971202 5.026224 45 H 4.112516 8.343377 9.933810 5.626917 7.176646 46 H 2.488072 5.874170 8.016561 5.642783 4.929653 47 H 5.856459 9.757171 11.492745 3.492456 8.978266 48 H 4.871063 7.767904 9.899802 3.492692 7.325244 11 12 13 14 15 11 C 0.000000 12 C 2.562803 0.000000 13 C 2.542523 2.549733 0.000000 14 C 1.539100 3.932086 3.092459 0.000000 15 C 1.512408 2.931352 3.901618 2.502104 0.000000 16 C 3.175116 3.132796 1.395645 3.833062 4.513113 17 C 3.590029 3.659550 1.399196 3.655966 4.952461 18 C 3.694815 4.495371 5.963697 4.306847 2.230814 19 C 4.454228 4.437349 2.456090 4.849256 5.849077 20 C 4.763825 4.830625 2.446718 4.704260 6.202875 21 C 4.950724 2.544391 3.697016 6.185965 5.468303 22 C 3.929532 4.621002 6.232824 4.777341 2.449255 23 C 5.083940 5.114026 2.797754 5.187962 6.550135 24 C 4.966492 5.626566 7.115601 5.366776 3.598082 25 C 5.704944 3.501318 4.342252 6.659610 6.190940 26 C 6.193672 6.761336 8.406102 6.638632 4.743000 27 C 5.263276 5.894813 7.156454 5.430964 4.147122 28 C 7.391620 7.897439 9.523083 7.721723 5.994459 29 C 6.628664 7.167245 8.435941 6.707297 5.533859 30 C 7.585997 8.082097 9.543658 7.758455 6.332701 31 C 8.961619 9.405996 10.848511 9.066714 7.743080 32 H 1.091144 2.836461 2.645290 2.145976 2.103938 33 H 2.800816 1.090220 3.483121 4.166340 2.589965 34 H 2.789829 1.087575 2.843229 4.266239 3.153817 35 H 2.179033 4.223276 3.565934 1.089206 2.777331 36 H 2.179219 4.270654 2.723425 1.091360 3.454906 37 H 2.165844 4.721629 4.031021 1.091926 2.717659 38 H 3.240982 2.429220 2.771028 3.812616 3.779640 39 H 3.789256 3.894773 2.135859 3.683236 4.994337 40 H 5.160713 5.120970 3.429842 5.618815 6.482838 41 H 5.644415 5.733230 3.428713 5.409214 7.058792 42 H 5.138756 2.882179 3.986756 6.456520 5.652414 43 H 4.960108 5.495693 7.229165 5.813505 3.506471 44 H 6.556422 4.484402 5.149212 7.384512 7.028871 45 H 6.372808 6.926970 8.658912 6.936650 4.869016 46 H 4.626118 5.308427 6.328455 4.686549 3.752264 47 H 8.324203 8.792434 10.498531 8.689784 6.885332 48 H 7.093984 7.601638 8.694235 7.040236 6.163802 16 17 18 19 20 16 C 0.000000 17 C 2.368647 0.000000 18 C 6.686185 6.886707 0.000000 19 C 1.385080 2.784704 8.043196 0.000000 20 C 2.755800 1.393015 8.217298 2.425466 0.000000 21 C 3.861742 4.379036 6.862515 4.640743 5.085571 22 C 6.688417 7.345560 1.372787 8.035980 8.606069 23 C 2.362207 2.383294 8.695892 1.384664 1.383779 24 C 7.974102 7.887032 1.473972 9.325000 9.252367 25 C 5.022782 4.469188 7.298130 5.722222 5.227724 26 C 9.179776 9.242568 2.513159 10.543565 10.603708 27 C 8.201120 7.698556 2.493243 9.506218 9.069086 28 C 10.387192 10.254214 3.785321 11.745352 11.629677 29 C 9.530180 8.881437 3.773244 10.820302 10.243523 30 C 10.552204 10.099692 4.284279 11.878921 11.473599 31 C 11.902621 11.326291 5.712175 13.216689 12.692372 32 H 2.755447 3.867313 4.310974 3.983094 4.834879 33 H 4.160360 4.514210 3.669580 5.495279 5.774193 34 H 2.920182 4.136786 4.826772 4.196621 5.136133 35 H 4.568453 3.867977 4.150255 5.582404 5.009346 36 H 3.365477 3.039446 5.374458 4.144765 3.872315 37 H 4.544345 4.657893 4.298474 5.503170 5.597574 38 H 4.063704 2.941128 4.996287 5.125318 4.265648 39 H 3.351078 1.081216 6.701296 3.865882 2.140880 40 H 2.152813 3.866388 8.683625 1.081746 3.410206 41 H 3.838005 2.163798 8.987480 3.400528 1.082257 42 H 3.779930 4.849248 7.133196 4.484921 5.433244 43 H 7.600313 8.380331 2.217358 8.935753 9.626541 44 H 5.916238 5.039497 8.002517 6.518737 5.711714 45 H 9.287964 9.617338 2.743485 10.651921 10.951234 46 H 7.458296 6.754886 2.688576 8.719809 8.114354 47 H 11.308347 11.276619 4.655915 12.674244 12.650166 48 H 9.879389 8.976174 4.638585 11.118140 10.307935 21 22 23 24 25 21 C 0.000000 22 C 6.903261 0.000000 23 C 5.174666 8.877961 0.000000 24 C 7.862445 2.539894 9.868367 0.000000 25 C 2.101857 7.700426 5.784364 7.997659 0.000000 26 C 8.906615 3.024629 11.163801 1.405682 9.116780 27 C 8.038421 3.783656 9.860427 1.404730 7.818902 28 C 9.950719 4.408730 12.284882 2.429847 9.948857 29 C 9.179345 4.964186 11.108783 2.430169 8.770024 30 C 10.081008 5.222919 12.267430 2.810399 9.796724 31 C 11.309168 6.626499 13.547419 4.238304 10.875996 32 H 5.001720 4.211542 4.850155 5.696851 6.106998 33 H 3.196049 3.862285 6.152957 4.705817 3.874976 34 H 2.649739 4.641506 5.128305 6.096498 4.152540 35 H 6.468761 4.914795 5.734834 4.962069 6.612858 36 H 6.227356 5.795869 4.329034 6.436196 6.694550 37 H 7.058790 4.631619 5.942540 5.363015 7.668185 38 H 3.715680 5.723006 5.168501 5.701524 3.195030 39 H 4.745813 7.350012 3.363729 7.535400 4.391625 40 H 5.154227 8.525794 2.161068 10.027891 6.468209 41 H 5.862990 9.479193 2.144817 9.928684 5.691996 42 H 1.078897 6.969104 5.249266 8.247200 3.158446 43 H 7.631900 1.078156 9.842033 2.946866 8.497894 44 H 3.144801 8.517647 6.397720 8.561779 1.079290 45 H 9.053049 2.725648 11.389178 2.165148 9.489793 46 H 7.443868 4.058639 8.974333 2.149776 7.114678 47 H 10.798101 5.062548 13.265273 3.409747 10.857947 48 H 9.507979 5.904444 11.277017 3.410269 8.873039 26 27 28 29 30 26 C 0.000000 27 C 2.414853 0.000000 28 C 1.385598 2.789990 0.000000 29 C 2.789910 1.387179 2.427374 0.000000 30 C 2.415064 2.415059 1.404519 1.402850 0.000000 31 C 3.720413 3.721241 2.454514 2.453904 1.427906 32 H 6.811320 6.168373 8.084894 7.549689 8.415334 33 H 5.788963 5.024219 6.897357 6.267545 7.110807 34 H 7.122006 6.568556 8.346790 7.879005 8.688885 35 H 6.297207 4.769481 7.246473 5.960563 7.108486 36 H 7.722891 6.432014 8.793701 7.679766 8.781833 37 H 6.515783 5.575679 7.620010 6.830166 7.763962 38 H 7.030009 5.372107 7.896783 6.458298 7.653668 39 H 8.923095 7.167759 9.828804 8.260437 9.539994 40 H 11.185576 10.317940 12.435106 11.658178 12.659272 41 H 11.306908 9.616380 12.262556 10.716444 12.000243 42 H 9.221802 8.583435 10.344719 9.778652 10.605326 43 H 2.914461 4.323771 4.249169 5.321692 5.297627 44 H 9.679397 8.234763 10.400934 9.066052 10.124672 45 H 1.082530 3.403369 2.127470 3.872308 3.388031 46 H 3.394098 1.081439 3.871417 2.141845 3.395576 47 H 2.144434 3.872690 1.082703 3.408982 2.159628 48 H 3.872757 2.146297 3.409141 1.082848 2.157858 31 32 33 34 35 31 C 0.000000 32 H 9.816616 0.000000 33 H 8.429160 3.259204 0.000000 34 H 10.050833 2.638870 1.772037 0.000000 35 H 8.352086 3.059161 4.294830 4.782803 0.000000 36 H 10.065848 2.489604 4.737234 4.557909 1.773217 37 H 9.075017 2.465432 4.861307 4.901667 1.770986 38 H 8.824932 4.055968 2.616822 3.478657 3.519629 39 H 10.698779 4.332487 4.559843 4.598033 3.579415 40 H 14.023048 4.506611 6.170603 4.678136 6.447591 41 H 13.158689 5.810647 6.624723 6.131671 5.566261 42 H 11.878708 4.963271 3.580406 2.550969 6.895567 43 H 6.630149 5.140162 4.701675 5.418602 5.968635 44 H 11.108271 7.041599 4.769868 5.203793 7.218946 45 H 4.580030 6.834917 5.974582 7.126811 6.755390 46 H 4.593055 5.620172 4.553040 6.081867 3.920632 47 H 2.678460 8.953947 7.775399 9.175155 8.261566 48 H 2.677579 8.083110 6.762987 8.408862 6.176200 36 37 38 39 40 36 H 0.000000 37 H 1.768157 0.000000 38 H 4.030099 4.842020 0.000000 39 H 3.207738 4.741916 2.453661 0.000000 40 H 4.940115 6.141738 6.102151 4.947566 0.000000 41 H 4.541282 6.303299 4.807043 2.485731 4.298554 42 H 6.479961 7.229324 4.540367 5.394380 4.785190 43 H 6.825166 5.588154 6.717154 8.407729 9.356374 44 H 7.393862 8.424131 3.724339 4.799817 7.299435 45 H 8.021106 6.723385 7.540615 9.409790 11.204577 46 H 5.619302 4.977444 4.476335 6.164689 9.585734 47 H 9.771313 8.527865 8.920158 10.879427 13.324645 48 H 7.933912 7.245671 6.552626 8.248915 12.014389 41 42 43 44 45 41 H 0.000000 42 H 6.300391 0.000000 43 H 10.519492 7.625231 0.000000 44 H 5.995676 4.172331 9.316106 0.000000 45 H 11.725338 9.246292 2.251401 10.133720 0.000000 46 H 8.612763 8.054157 4.804236 7.505093 4.298750 47 H 13.305806 11.143886 4.691906 11.316990 2.446865 48 H 10.678719 10.195932 6.341741 9.052925 4.955135 46 47 48 46 H 0.000000 47 H 4.954117 0.000000 48 H 2.469770 4.304774 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): 0.2701572 0.0615935 0.0586415 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 3072.9551643321 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.03D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-97453.chk" B after Tr= 0.000050 -0.000109 -0.000023 Rot= 1.000000 -0.000086 -0.000009 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3049 2473. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3170 593. Error on total polarization charges = 0.02224 SCF Done: E(RB3LYP) = -1795.82538555 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 -0.000022907 -0.000002425 -0.000069025 2 9 -0.000014583 0.000001140 -0.000015111 3 9 -0.000081556 -0.000012308 -0.000014560 4 8 0.000013357 0.000012898 -0.000025168 5 7 -0.000030746 0.000026296 0.000088912 6 7 0.000013839 0.000000866 0.000025778 7 7 0.000012906 0.000005796 -0.000033077 8 7 0.000029063 -0.000017988 -0.000033552 9 7 -0.000059834 -0.000011700 0.000021147 10 6 -0.000002222 -0.000041774 0.000073175 11 6 -0.000001682 0.000028315 -0.000024192 12 6 0.000001525 0.000010553 -0.000033781 13 6 -0.000015584 0.000010363 -0.000093157 14 6 0.000004684 -0.000019352 -0.000009284 15 6 0.000005560 -0.000006239 0.000060381 16 6 0.000004998 -0.000013591 0.000059715 17 6 0.000019234 0.000004515 0.000022960 18 6 -0.000014799 0.000003775 -0.000022333 19 6 -0.000047135 -0.000006618 -0.000010421 20 6 -0.000068466 -0.000020806 0.000005278 21 6 0.000016410 -0.000050678 -0.000010268 22 6 0.000007745 -0.000003642 0.000028459 23 6 0.000150160 0.000031403 0.000012613 24 6 0.000017037 -0.000005143 -0.000010468 25 6 -0.000013659 0.000027097 0.000017430 26 6 0.000014278 0.000017860 -0.000023668 27 6 -0.000009410 0.000000780 -0.000013281 28 6 -0.000049116 -0.000010890 -0.000004670 29 6 0.000012229 -0.000008739 0.000035825 30 6 -0.000007793 0.000006713 -0.000013308 31 6 0.000077702 0.000016391 -0.000029213 32 1 0.000012597 -0.000017875 0.000012198 33 1 -0.000000282 0.000003421 -0.000005363 34 1 0.000004303 0.000001256 0.000001375 35 1 -0.000003639 0.000004035 0.000007948 36 1 -0.000005265 0.000002974 -0.000005683 37 1 -0.000003414 -0.000001131 -0.000007664 38 1 0.000005594 0.000017478 -0.000002210 39 1 0.000011021 0.000005877 0.000010562 40 1 0.000005245 -0.000000761 0.000001032 41 1 0.000001791 0.000002556 0.000005312 42 1 -0.000006397 0.000005683 0.000013091 43 1 0.000013796 -0.000002315 -0.000007607 44 1 -0.000003918 0.000006231 0.000003293 45 1 -0.000002298 -0.000005688 0.000016654 46 1 0.000001943 -0.000000225 0.000001529 47 1 0.000008999 0.000000197 0.000002570 48 1 -0.000001313 0.000005417 -0.000010175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150160 RMS 0.000027955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083674 RMS 0.000012992 Search for a local minimum. Step number 14 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 12 13 14 DE= -1.88D-07 DEPred=-1.08D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 9.11D-03 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00049 0.00259 0.00319 0.00367 0.00643 Eigenvalues --- 0.00804 0.00889 0.01223 0.01450 0.01495 Eigenvalues --- 0.01625 0.01758 0.01762 0.02019 0.02035 Eigenvalues --- 0.02050 0.02110 0.02115 0.02140 0.02151 Eigenvalues --- 0.02153 0.02156 0.02162 0.02187 0.02193 Eigenvalues --- 0.02228 0.02242 0.02280 0.02284 0.02296 Eigenvalues --- 0.02362 0.02470 0.02484 0.02904 0.03261 Eigenvalues --- 0.03683 0.04633 0.04780 0.05120 0.05419 Eigenvalues --- 0.05492 0.05603 0.05688 0.05859 0.06218 Eigenvalues --- 0.07076 0.07819 0.08735 0.09439 0.12942 Eigenvalues --- 0.14904 0.15891 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16018 Eigenvalues --- 0.16024 0.16048 0.16126 0.16412 0.17305 Eigenvalues --- 0.17601 0.18876 0.19278 0.21797 0.22166 Eigenvalues --- 0.22529 0.23157 0.23569 0.23755 0.23966 Eigenvalues --- 0.24101 0.24468 0.24880 0.24984 0.25002 Eigenvalues --- 0.25081 0.25306 0.25365 0.25748 0.25855 Eigenvalues --- 0.26942 0.27065 0.28092 0.28587 0.29918 Eigenvalues --- 0.31035 0.31786 0.33150 0.33695 0.34585 Eigenvalues --- 0.34706 0.34762 0.34858 0.35052 0.35278 Eigenvalues --- 0.35377 0.35630 0.35650 0.35707 0.35761 Eigenvalues --- 0.35791 0.35831 0.36081 0.36174 0.36340 Eigenvalues --- 0.36424 0.38290 0.41015 0.41429 0.41939 Eigenvalues --- 0.42667 0.43042 0.44222 0.45187 0.45544 Eigenvalues --- 0.46315 0.46590 0.46979 0.47383 0.47576 Eigenvalues --- 0.47773 0.48254 0.48663 0.49694 0.50660 Eigenvalues --- 0.52040 0.53059 0.54125 0.59660 0.61557 Eigenvalues --- 0.64503 0.73336 1.37541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.36978345D-07. 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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.67760 0.39163 -0.53686 -0.53237 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00413140 RMS(Int)= 0.00000815 Iteration 2 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33058 -0.00005 0.00035 -0.00024 0.00011 3.33069 R2 3.25309 0.00002 -0.00018 0.00003 -0.00015 3.25294 R3 2.57907 -0.00002 0.00012 -0.00007 0.00005 2.57912 R4 2.56424 0.00008 -0.00020 0.00021 0.00001 2.56425 R5 2.68166 0.00004 -0.00022 0.00015 -0.00007 2.68159 R6 1.84169 0.00002 -0.00002 0.00003 0.00001 1.84170 R7 2.57225 0.00005 -0.00013 0.00008 -0.00004 2.57220 R8 2.75886 -0.00000 0.00005 0.00003 0.00008 2.75894 R9 2.54215 -0.00004 0.00003 -0.00010 -0.00007 2.54209 R10 2.45202 -0.00000 -0.00006 0.00004 -0.00002 2.45200 R11 2.61392 -0.00002 0.00015 -0.00005 0.00010 2.61402 R12 2.50167 0.00001 -0.00007 0.00002 -0.00006 2.50161 R13 2.50646 0.00001 0.00002 0.00005 0.00007 2.50652 R14 2.56654 -0.00003 0.00014 -0.00005 0.00009 2.56662 R15 2.18657 -0.00006 0.00006 -0.00004 0.00002 2.18659 R16 2.97158 0.00001 -0.00006 -0.00004 -0.00010 2.97148 R17 2.93637 0.00000 0.00000 -0.00001 -0.00001 2.93635 R18 2.91738 0.00004 -0.00014 0.00005 -0.00009 2.91729 R19 2.90848 0.00002 -0.00007 0.00003 -0.00003 2.90845 R20 2.85804 0.00001 -0.00009 0.00004 -0.00005 2.85799 R21 2.06196 0.00001 -0.00002 0.00003 0.00000 2.06197 R22 2.06022 -0.00000 0.00001 -0.00001 0.00000 2.06022 R23 2.05522 -0.00000 0.00000 0.00001 0.00001 2.05523 R24 2.63739 0.00005 -0.00017 0.00009 -0.00009 2.63730 R25 2.64410 -0.00003 0.00012 -0.00007 0.00005 2.64415 R26 2.05830 -0.00001 0.00003 -0.00001 0.00002 2.05832 R27 2.06237 0.00001 0.00001 0.00001 0.00002 2.06240 R28 2.06344 -0.00000 0.00002 -0.00001 0.00002 2.06346 R29 2.61742 0.00001 0.00004 0.00002 0.00006 2.61748 R30 2.63242 0.00003 -0.00009 0.00007 -0.00003 2.63239 R31 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R32 2.59419 0.00001 -0.00004 0.00004 0.00000 2.59419 R33 2.78540 0.00001 -0.00007 0.00001 -0.00006 2.78535 R34 2.61664 -0.00002 -0.00005 -0.00003 -0.00008 2.61656 R35 2.04420 -0.00000 0.00001 -0.00001 -0.00000 2.04420 R36 2.61496 -0.00004 0.00015 -0.00009 0.00006 2.61503 R37 2.04517 -0.00000 0.00001 -0.00001 -0.00001 2.04516 R38 2.03882 0.00001 -0.00001 0.00001 0.00000 2.03882 R39 2.03742 0.00000 -0.00002 0.00001 -0.00002 2.03740 R40 2.65635 -0.00001 0.00005 -0.00001 0.00004 2.65640 R41 2.65456 -0.00000 -0.00003 -0.00001 -0.00004 2.65452 R42 2.03956 0.00000 -0.00001 0.00001 0.00000 2.03957 R43 2.61840 -0.00002 0.00007 -0.00004 0.00003 2.61843 R44 2.04569 0.00002 -0.00004 0.00003 -0.00000 2.04568 R45 2.62139 0.00000 0.00002 0.00001 0.00003 2.62142 R46 2.04362 -0.00000 0.00002 -0.00001 0.00001 2.04363 R47 2.65416 0.00000 -0.00004 0.00001 -0.00003 2.65412 R48 2.04601 0.00001 -0.00004 0.00002 -0.00002 2.04599 R49 2.65100 -0.00001 0.00002 -0.00002 0.00000 2.65100 R50 2.04629 0.00001 -0.00005 0.00002 -0.00003 2.04626 R51 2.69835 0.00002 -0.00004 0.00003 -0.00001 2.69834 A1 1.55912 0.00001 -0.00007 0.00006 -0.00002 1.55910 A2 1.88854 0.00001 0.00003 0.00000 0.00003 1.88857 A3 2.10583 -0.00002 0.00008 -0.00003 0.00005 2.10588 A4 1.90575 0.00001 0.00000 0.00001 0.00002 1.90577 A5 2.27160 0.00001 -0.00009 0.00002 -0.00007 2.27153 A6 1.96526 0.00001 0.00003 -0.00000 0.00003 1.96529 A7 1.79813 -0.00000 0.00005 0.00000 0.00005 1.79818 A8 1.79870 0.00003 -0.00008 0.00005 -0.00003 1.79867 A9 1.87123 -0.00000 0.00008 -0.00002 0.00005 1.87129 A10 1.90226 -0.00001 0.00021 -0.00009 0.00012 1.90238 A11 1.92528 0.00000 -0.00001 -0.00004 -0.00005 1.92523 A12 1.92190 0.00001 -0.00015 0.00012 -0.00003 1.92187 A13 1.90843 -0.00000 0.00002 0.00003 0.00005 1.90848 A14 1.93374 0.00000 -0.00014 0.00000 -0.00013 1.93360 A15 1.94991 -0.00001 -0.00002 -0.00001 -0.00003 1.94988 A16 1.98262 0.00000 -0.00001 0.00005 0.00005 1.98267 A17 1.85312 0.00001 -0.00005 0.00009 0.00004 1.85316 A18 1.92262 0.00001 -0.00002 0.00006 0.00004 1.92266 A19 1.88742 -0.00000 -0.00002 -0.00008 -0.00010 1.88732 A20 1.86231 -0.00001 0.00012 -0.00013 -0.00001 1.86230 A21 1.96098 0.00001 -0.00003 0.00003 -0.00000 1.96098 A22 1.88629 -0.00001 -0.00005 -0.00001 -0.00006 1.88623 A23 1.87170 -0.00000 0.00005 -0.00004 0.00001 1.87170 A24 1.89730 -0.00000 0.00018 0.00002 0.00020 1.89750 A25 1.94502 -0.00000 -0.00012 0.00000 -0.00011 1.94490 A26 1.90092 0.00000 -0.00004 -0.00000 -0.00004 1.90088 A27 2.15138 -0.00000 0.00019 -0.00012 0.00007 2.15145 A28 2.10922 0.00000 -0.00007 0.00006 -0.00001 2.10921 A29 2.02254 0.00000 -0.00012 0.00006 -0.00006 2.02248 A30 1.93459 -0.00001 0.00011 -0.00003 0.00008 1.93466 A31 1.93260 -0.00000 -0.00000 -0.00002 -0.00002 1.93258 A32 1.91359 0.00001 0.00001 0.00005 0.00006 1.91365 A33 1.89923 0.00000 -0.00004 -0.00002 -0.00005 1.89918 A34 1.89499 0.00000 -0.00008 0.00001 -0.00007 1.89493 A35 1.88783 -0.00000 -0.00001 0.00001 -0.00001 1.88782 A36 1.97703 -0.00000 -0.00004 0.00001 -0.00003 1.97700 A37 2.10083 -0.00000 -0.00016 -0.00001 -0.00017 2.10066 A38 2.20463 0.00000 0.00021 -0.00000 0.00020 2.20484 A39 2.08505 0.00002 -0.00004 0.00003 -0.00001 2.08504 A40 2.03262 -0.00001 -0.00008 0.00003 -0.00005 2.03257 A41 2.16551 -0.00001 0.00012 -0.00005 0.00006 2.16558 A42 2.13611 -0.00000 0.00003 -0.00002 0.00001 2.13612 A43 2.06498 -0.00001 0.00015 -0.00003 0.00011 2.06509 A44 2.08206 0.00002 -0.00017 0.00005 -0.00012 2.08194 A45 1.99640 -0.00001 -0.00010 0.00000 -0.00010 1.99630 A46 2.08301 0.00000 -0.00005 0.00001 -0.00004 2.08297 A47 2.20377 0.00000 0.00016 -0.00002 0.00014 2.20391 A48 2.04288 -0.00001 0.00006 -0.00006 -0.00000 2.04288 A49 2.11287 0.00000 -0.00008 -0.00000 -0.00008 2.11279 A50 2.12744 0.00001 0.00002 0.00006 0.00008 2.12752 A51 2.06385 -0.00001 0.00010 -0.00007 0.00003 2.06388 A52 2.11856 0.00000 -0.00007 0.00000 -0.00007 2.11849 A53 2.10077 0.00000 -0.00003 0.00007 0.00004 2.10081 A54 1.92586 -0.00002 0.00003 -0.00003 -0.00000 1.92586 A55 2.14695 0.00002 -0.00014 0.00008 -0.00006 2.14688 A56 2.21036 -0.00000 0.00012 -0.00006 0.00006 2.21043 A57 1.92692 -0.00002 0.00018 -0.00007 0.00011 1.92703 A58 2.10182 0.00002 -0.00030 0.00010 -0.00020 2.10162 A59 2.25444 -0.00000 0.00011 -0.00003 0.00009 2.25453 A60 2.06561 -0.00002 0.00013 -0.00008 0.00005 2.06566 A61 2.08210 -0.00001 0.00005 -0.00006 -0.00001 2.08209 A62 2.13548 0.00003 -0.00019 0.00014 -0.00004 2.13543 A63 2.12122 -0.00001 0.00020 -0.00005 0.00015 2.12137 A64 2.09436 0.00001 -0.00008 0.00004 -0.00004 2.09432 A65 2.06761 0.00000 -0.00012 0.00000 -0.00012 2.06750 A66 1.99631 -0.00002 0.00000 -0.00004 -0.00004 1.99627 A67 2.12703 0.00001 0.00002 0.00005 0.00006 2.12709 A68 2.15984 0.00000 -0.00002 -0.00000 -0.00002 2.15982 A69 2.11246 -0.00000 0.00004 -0.00000 0.00004 2.11250 A70 2.10137 -0.00000 0.00016 -0.00001 0.00015 2.10152 A71 2.06933 0.00000 -0.00020 0.00002 -0.00018 2.06915 A72 2.11214 -0.00001 0.00012 -0.00002 0.00010 2.11224 A73 2.07912 0.00000 -0.00003 0.00003 0.00000 2.07912 A74 2.09193 0.00001 -0.00009 -0.00001 -0.00010 2.09183 A75 2.09258 0.00001 0.00002 0.00003 0.00005 2.09263 A76 2.09681 -0.00000 -0.00006 -0.00002 -0.00007 2.09674 A77 2.09379 -0.00001 0.00004 -0.00001 0.00003 2.09382 A78 2.09269 0.00001 -0.00003 0.00003 -0.00000 2.09269 A79 2.09734 -0.00001 0.00003 -0.00003 -0.00001 2.09734 A80 2.09315 -0.00000 0.00000 0.00000 0.00001 2.09316 A81 2.08888 -0.00001 -0.00002 -0.00004 -0.00006 2.08882 A82 2.09656 0.00001 0.00003 0.00003 0.00006 2.09662 A83 2.09774 0.00001 -0.00001 0.00001 0.00000 2.09775 A84 3.14119 0.00001 -0.00009 0.00013 0.00003 3.14123 A85 3.14124 -0.00001 0.00034 -0.00035 -0.00001 3.14123 D1 0.00896 0.00000 -0.00001 0.00009 0.00008 0.00904 D2 3.11311 0.00000 0.00016 -0.00002 0.00014 3.11325 D3 -0.00558 -0.00000 0.00011 -0.00006 0.00005 -0.00553 D4 3.13323 0.00000 0.00052 0.00002 0.00054 3.13377 D5 -2.77797 -0.00000 0.00074 -0.00026 0.00048 -2.77748 D6 -0.69804 0.00001 0.00072 -0.00017 0.00055 -0.69750 D7 1.42869 0.00000 0.00068 -0.00025 0.00042 1.42911 D8 -3.14046 -0.00000 0.00014 -0.00003 0.00011 -3.14035 D9 -0.00368 0.00000 -0.00018 0.00018 -0.00000 -0.00368 D10 -1.00496 -0.00000 0.00034 -0.00012 0.00022 -1.00474 D11 1.08833 -0.00000 0.00051 -0.00009 0.00043 1.08876 D12 3.13524 -0.00000 0.00047 -0.00011 0.00036 3.13559 D13 2.14257 -0.00001 0.00074 -0.00038 0.00036 2.14293 D14 -2.04732 -0.00001 0.00091 -0.00034 0.00057 -2.04675 D15 -0.00042 -0.00001 0.00087 -0.00037 0.00050 0.00008 D16 0.00005 -0.00000 0.00020 -0.00017 0.00003 0.00008 D17 -3.13686 -0.00000 -0.00005 -0.00005 -0.00010 -3.13696 D18 3.13624 0.00000 -0.00016 0.00006 -0.00010 3.13614 D19 -0.00067 0.00001 -0.00041 0.00018 -0.00023 -0.00090 D20 -0.00970 -0.00000 -0.00010 -0.00009 -0.00019 -0.00989 D21 -3.11120 -0.00000 -0.00027 0.00002 -0.00025 -3.11144 D22 0.00536 -0.00000 0.00020 0.00004 0.00024 0.00560 D23 -3.13441 -0.00000 -0.00016 -0.00001 -0.00016 -3.13457 D24 0.00623 -0.00001 0.00011 -0.00013 -0.00002 0.00620 D25 -3.13853 -0.00000 0.00005 -0.00005 0.00000 -3.13852 D26 0.00350 -0.00000 -0.00012 0.00008 -0.00004 0.00346 D27 3.14020 -0.00000 0.00013 -0.00004 0.00009 3.14029 D28 -0.00623 0.00000 0.00001 0.00003 0.00004 -0.00619 D29 3.13859 -0.00000 0.00006 -0.00005 0.00001 3.13860 D30 -0.92228 -0.00001 -0.00012 0.00009 -0.00003 -0.92232 D31 1.26578 0.00000 -0.00017 0.00021 0.00003 1.26582 D32 -2.97619 -0.00000 -0.00006 0.00013 0.00007 -2.97612 D33 -2.98952 0.00000 -0.00033 0.00014 -0.00019 -2.98972 D34 -0.80146 0.00001 -0.00038 0.00026 -0.00012 -0.80158 D35 1.23976 0.00001 -0.00027 0.00018 -0.00009 1.23967 D36 1.16508 -0.00001 -0.00008 0.00004 -0.00004 1.16504 D37 -2.93004 0.00000 -0.00013 0.00016 0.00003 -2.93001 D38 -0.88883 -0.00000 -0.00001 0.00008 0.00007 -0.88876 D39 1.14114 -0.00000 -0.00066 0.00024 -0.00042 1.14072 D40 -0.94575 0.00000 -0.00070 0.00023 -0.00048 -0.94622 D41 -3.04092 -0.00000 -0.00070 0.00022 -0.00049 -3.04141 D42 -3.09397 -0.00000 -0.00053 0.00023 -0.00030 -3.09426 D43 1.10233 -0.00000 -0.00057 0.00022 -0.00036 1.10198 D44 -0.99285 -0.00000 -0.00057 0.00021 -0.00037 -0.99321 D45 -0.98045 0.00000 -0.00070 0.00036 -0.00035 -0.98080 D46 -3.06734 0.00001 -0.00074 0.00034 -0.00041 -3.06775 D47 1.12067 0.00001 -0.00074 0.00033 -0.00042 1.12025 D48 -3.10413 0.00001 -0.00039 0.00023 -0.00016 -3.10429 D49 0.04757 0.00000 -0.00035 0.00013 -0.00022 0.04735 D50 1.12532 0.00001 -0.00049 0.00027 -0.00023 1.12510 D51 -2.00616 0.00001 -0.00045 0.00017 -0.00028 -2.00645 D52 -0.99612 -0.00001 -0.00022 0.00009 -0.00013 -0.99626 D53 2.15557 -0.00001 -0.00018 -0.00001 -0.00019 2.15538 D54 1.12833 -0.00000 -0.00074 0.00041 -0.00033 1.12800 D55 -0.98129 0.00000 -0.00077 0.00046 -0.00031 -0.98160 D56 -3.06301 -0.00000 -0.00077 0.00044 -0.00033 -3.06334 D57 -1.09253 -0.00000 -0.00070 0.00030 -0.00040 -1.09293 D58 3.08103 -0.00000 -0.00073 0.00035 -0.00038 3.08065 D59 0.99931 -0.00000 -0.00072 0.00033 -0.00040 0.99891 D60 -3.12166 0.00001 -0.00082 0.00047 -0.00035 -3.12201 D61 1.05190 0.00001 -0.00085 0.00052 -0.00033 1.05157 D62 -1.02982 0.00001 -0.00085 0.00049 -0.00035 -1.03017 D63 1.92054 0.00001 0.00044 0.00005 0.00049 1.92104 D64 -1.26373 0.00000 0.00062 -0.00007 0.00056 -1.26318 D65 -2.16008 0.00000 0.00039 0.00013 0.00052 -2.15956 D66 0.93882 -0.00000 0.00057 0.00001 0.00059 0.93941 D67 -0.11530 -0.00000 0.00042 0.00000 0.00042 -0.11487 D68 2.98361 -0.00000 0.00060 -0.00012 0.00048 2.98409 D69 0.00682 0.00000 -0.00007 -0.00003 -0.00010 0.00672 D70 -3.13519 -0.00000 -0.00005 -0.00006 -0.00011 -3.13530 D71 3.13877 0.00000 -0.00011 0.00006 -0.00004 3.13873 D72 -0.00324 0.00000 -0.00009 0.00003 -0.00006 -0.00330 D73 3.13527 -0.00000 0.00007 0.00003 0.00010 3.13536 D74 0.00285 -0.00000 0.00010 0.00001 0.00012 0.00296 D75 0.00306 -0.00000 0.00011 -0.00006 0.00005 0.00311 D76 -3.12935 -0.00000 0.00014 -0.00007 0.00006 -3.12929 D77 -3.14051 -0.00000 0.00005 -0.00003 0.00002 -3.14048 D78 0.00156 -0.00000 0.00003 -0.00003 -0.00000 0.00156 D79 0.00150 0.00000 0.00004 -0.00000 0.00004 0.00153 D80 -3.13962 0.00000 0.00001 -0.00000 0.00001 -3.13961 D81 -0.00122 0.00000 -0.00008 0.00006 -0.00002 -0.00124 D82 -3.14024 -0.00000 -0.00002 0.00000 -0.00002 -3.14025 D83 3.13111 0.00000 -0.00010 0.00007 -0.00003 3.13107 D84 -0.00791 0.00000 -0.00005 0.00001 -0.00003 -0.00794 D85 0.00155 0.00000 -0.00020 0.00003 -0.00017 0.00138 D86 -3.13696 -0.00000 -0.00064 -0.00007 -0.00071 -3.13767 D87 3.14117 0.00000 0.00018 0.00008 0.00026 3.14143 D88 0.00266 -0.00000 -0.00026 -0.00001 -0.00028 0.00239 D89 -3.04861 -0.00001 -0.00724 -0.00013 -0.00738 -3.05598 D90 0.09396 -0.00001 -0.00731 -0.00010 -0.00741 0.08655 D91 0.09505 -0.00001 -0.00764 -0.00019 -0.00783 0.08722 D92 -3.04557 -0.00001 -0.00771 -0.00016 -0.00787 -3.05344 D93 -3.14148 0.00000 -0.00001 0.00002 0.00002 -3.14146 D94 0.00059 -0.00000 0.00000 -0.00001 -0.00000 0.00059 D95 -0.00036 0.00000 0.00002 0.00002 0.00004 -0.00032 D96 -3.14148 -0.00000 0.00003 -0.00000 0.00002 -3.14146 D97 3.14136 -0.00000 0.00003 -0.00005 -0.00002 3.14134 D98 -0.00071 -0.00000 0.00002 -0.00002 -0.00001 -0.00072 D99 -0.00278 -0.00000 -0.00003 0.00000 -0.00003 -0.00281 D100 3.13833 0.00000 -0.00004 0.00003 -0.00001 3.13832 D101 -3.13690 -0.00000 -0.00041 0.00001 -0.00040 -3.13730 D102 0.01074 -0.00000 -0.00081 0.00002 -0.00080 0.00994 D103 0.00373 -0.00000 -0.00034 -0.00002 -0.00036 0.00337 D104 -3.13182 -0.00000 -0.00075 -0.00001 -0.00076 -3.13258 D105 3.13777 -0.00000 0.00034 -0.00001 0.00034 3.13811 D106 -0.00256 -0.00000 0.00027 -0.00004 0.00024 -0.00232 D107 -0.00287 0.00000 0.00028 0.00002 0.00030 -0.00257 D108 3.13998 0.00000 0.00021 -0.00001 0.00020 3.14018 D109 -0.00208 0.00000 0.00018 0.00001 0.00019 -0.00189 D110 -3.14052 -0.00000 -0.00005 -0.00001 -0.00006 -3.14058 D111 3.13358 0.00000 0.00058 0.00000 0.00058 3.13416 D112 -0.00487 0.00000 0.00035 -0.00001 0.00034 -0.00453 D113 0.00038 -0.00000 -0.00005 -0.00001 -0.00006 0.00032 D114 -3.14009 -0.00000 -0.00011 -0.00001 -0.00012 -3.14021 D115 3.14071 0.00000 0.00002 0.00002 0.00003 3.14074 D116 0.00023 0.00000 -0.00004 0.00002 -0.00002 0.00021 D117 -0.00049 0.00000 0.00005 0.00000 0.00005 -0.00044 D118 3.14142 -0.00000 -0.00004 0.00000 -0.00004 3.14138 D119 3.13796 0.00000 0.00028 0.00002 0.00030 3.13826 D120 -0.00331 0.00000 0.00019 0.00002 0.00020 -0.00311 D121 0.00133 -0.00000 -0.00012 0.00000 -0.00011 0.00122 D122 -3.14058 0.00000 -0.00002 0.00000 -0.00002 -3.14060 D123 -3.14137 -0.00000 -0.00006 -0.00000 -0.00006 -3.14144 D124 -0.00010 0.00000 0.00003 -0.00000 0.00003 -0.00007 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.027272 0.001800 NO RMS Displacement 0.004132 0.001200 NO Predicted change in Energy=-1.461586D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750748 -1.701916 2.554502 2 9 0 -3.579463 -1.147212 1.750395 3 9 0 -7.060933 -1.205403 -1.394724 4 8 0 -0.921120 0.299238 -1.306359 5 7 0 -2.142388 2.081915 0.707076 6 7 0 1.561962 -1.011561 0.217259 7 7 0 -1.829714 2.806481 -0.401965 8 7 0 -3.451620 3.840039 0.773862 9 7 0 8.716083 0.914211 -1.615228 10 6 0 -1.589353 -0.201833 -0.159163 11 6 0 -0.888055 -1.552921 0.234928 12 6 0 -1.452430 0.828164 0.996178 13 6 0 -3.075237 -0.471340 -0.479658 14 6 0 -0.812075 -2.523962 -0.956744 15 6 0 0.483512 -1.367768 0.844700 16 6 0 -3.992232 -0.928050 0.468095 17 6 0 -3.577722 -0.275444 -1.770765 18 6 0 2.668722 -0.966273 1.045813 19 6 0 -5.326675 -1.182069 0.197406 20 6 0 -4.910498 -0.515459 -2.097181 21 6 0 -3.110584 2.717018 1.391797 22 6 0 2.414272 -1.309199 2.350497 23 6 0 -5.758316 -0.965096 -1.100201 24 6 0 3.973629 -0.569445 0.487021 25 6 0 -2.644206 3.846689 -0.318265 26 6 0 5.146598 -0.605246 1.260887 27 6 0 4.065195 -0.141869 -0.847897 28 6 0 6.367072 -0.225014 0.726291 29 6 0 5.281598 0.240319 -1.394343 30 6 0 6.443713 0.202183 -0.609469 31 6 0 7.698853 0.595364 -1.165290 32 1 0 -1.514421 -2.007525 1.004084 33 1 0 -0.395264 1.050083 1.143607 34 1 0 -1.864131 0.440448 1.925161 35 1 0 -0.178554 -2.120642 -1.745651 36 1 0 -1.806312 -2.712369 -1.365509 37 1 0 -0.393175 -3.477078 -0.627478 38 1 0 -1.098680 1.255476 -1.368786 39 1 0 -2.898380 0.066831 -2.539120 40 1 0 -5.995858 -1.533839 0.971114 41 1 0 -5.281544 -0.359547 -3.101814 42 1 0 -3.524075 2.337933 2.313396 43 1 0 3.091776 -1.351528 3.188110 44 1 0 -2.650206 4.627246 -1.063627 45 1 0 5.113723 -0.937475 2.290651 46 1 0 3.169698 -0.111404 -1.453437 47 1 0 7.261579 -0.259204 1.335314 48 1 0 5.336085 0.568868 -2.424690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439033 0.000000 3 F 8.767284 4.692099 0.000000 4 O 4.658971 4.301482 6.322108 0.000000 5 N 5.108874 3.685235 6.278225 2.953533 0.000000 6 N 2.568533 5.366857 8.774416 3.194574 4.850950 7 N 5.977050 4.829695 6.666815 2.815979 1.361151 8 N 7.179404 5.083565 6.571635 4.823694 2.193068 9 N 9.363618 12.913455 15.920289 9.661743 11.165259 10 C 3.884624 2.915594 5.698416 1.419038 2.504341 11 C 2.843993 3.115271 6.393822 2.409803 3.874055 12 C 3.699145 2.999204 6.427061 2.421514 1.459970 13 C 5.035733 2.384152 4.154752 2.432581 2.966085 14 C 3.930270 4.108829 6.401457 2.846854 5.074656 15 C 1.762525 4.168536 7.871469 3.062508 4.337580 16 C 5.239067 1.364809 3.600548 3.753219 3.541035 17 C 6.283185 3.627472 3.624774 2.757438 3.709046 18 C 2.548713 6.290388 10.033922 4.474505 5.705521 19 C 6.539206 2.337893 2.354373 4.885131 4.588360 20 C 7.422638 4.120026 2.365129 4.147803 4.719391 21 C 5.982370 3.909055 6.225378 4.233139 1.345215 22 C 1.721382 6.025878 10.189060 5.204277 5.913005 23 C 7.501179 3.592558 1.356945 5.003950 5.062161 24 C 3.992986 7.679787 11.211912 5.284826 6.669617 25 C 7.110944 5.485718 6.796313 4.065681 2.101802 26 C 4.711648 8.756568 12.507449 6.650267 7.788251 27 C 4.999563 8.136500 11.190212 5.026738 6.774750 28 C 6.088242 10.041553 13.629789 7.584474 8.816643 29 C 6.316190 9.504368 12.426913 6.203622 7.932402 30 C 6.785732 10.385272 13.600492 7.398367 8.887509 31 C 8.209172 11.778717 14.871001 8.626211 10.127468 32 H 2.761917 2.358287 6.096021 3.318329 4.148021 33 H 3.298101 3.916046 7.480741 2.615842 2.075495 34 H 3.438515 2.343837 6.382571 3.369263 2.062903 35 H 4.419305 4.973539 6.951830 2.569085 5.247285 36 H 4.788116 3.911858 5.466519 3.139560 5.233900 37 H 3.819000 4.608144 7.085772 3.873005 5.978560 38 H 5.249643 4.653652 6.450198 0.974586 2.466076 39 H 6.510729 4.509735 4.500563 2.341638 3.894852 40 H 6.931959 2.568215 2.615233 5.856622 5.290806 41 H 8.377614 5.202060 2.606885 4.761402 5.506604 42 H 5.886648 3.530761 6.230148 4.902477 2.134213 43 H 2.450437 6.827459 11.140072 6.247289 6.733537 44 H 8.044603 6.490501 7.320104 4.666938 3.141971 45 H 4.437289 8.712482 12.723050 7.133531 8.017204 46 H 4.944151 7.542454 10.289125 4.114007 6.139766 47 H 6.779289 10.885267 14.611048 8.616662 9.711339 48 H 7.139617 9.993160 12.565624 6.362073 8.247716 6 7 8 9 10 6 N 0.000000 7 N 5.144351 0.000000 8 N 6.998845 2.254194 0.000000 9 N 7.632041 10.782696 12.740534 0.000000 10 C 3.275384 3.027652 4.547010 10.467459 0.000000 11 C 2.509176 4.505190 5.995525 10.087085 1.572439 12 C 3.616332 2.451710 3.621819 10.498833 1.553852 13 C 4.720291 3.507346 4.505659 11.926630 1.543762 14 C 3.049868 5.454997 7.103710 10.150883 2.575379 15 C 1.297544 4.932498 6.527751 8.890101 2.581456 16 C 5.560482 4.402296 4.808371 13.009052 2.587406 17 C 5.559718 3.798342 4.840271 12.352211 2.560525 18 C 1.383282 6.046954 7.786730 6.869347 4.490828 19 C 6.890776 5.338213 5.391633 14.313598 3.880152 20 C 6.891698 4.837383 5.416787 13.709849 3.858015 21 C 6.092169 2.205950 1.326396 12.335411 3.638586 22 C 2.316403 6.521217 7.962983 7.770673 4.853212 23 C 7.438033 5.490559 5.649981 14.604975 4.341472 24 C 2.466653 6.772441 8.640610 5.395512 5.612439 25 C 6.448350 1.323796 1.358198 11.804139 4.186712 26 C 3.755512 7.941908 9.691600 4.829287 6.895820 27 C 2.856063 6.606177 8.659572 4.830617 5.696654 28 C 4.895594 8.811936 10.627023 3.506907 8.005577 29 C 4.242659 7.625009 9.691655 3.506937 6.995080 30 C 5.097857 8.676118 10.633213 2.584995 8.055815 31 C 6.492694 9.811487 11.773753 1.157093 9.376491 32 H 3.327938 5.025041 6.164393 10.957215 2.149251 33 H 2.989854 2.744335 4.154741 9.520834 2.165723 34 H 4.094309 3.318857 3.924644 11.166903 2.198280 35 H 2.848241 5.367342 7.251939 9.399038 2.861665 36 H 4.091843 5.602380 7.086465 11.132621 2.793766 37 H 3.258054 6.449621 8.053449 10.160593 3.518152 38 H 3.838491 1.968443 4.099662 9.823787 1.956451 39 H 5.353056 3.635266 5.051635 11.681925 2.729455 40 H 7.613259 6.170938 5.949002 15.136820 4.740153 41 H 7.633803 5.406297 6.000500 14.133859 4.724018 42 H 6.440549 3.234746 2.152147 12.933775 4.038206 43 H 3.358848 7.375550 8.694653 7.735532 5.868475 44 H 7.153962 2.103851 2.153677 11.970106 5.026278 45 H 4.113325 8.335388 9.924232 5.626866 7.174537 46 H 2.487233 5.883347 8.025996 5.642734 4.932737 47 H 5.856767 9.750291 11.484409 3.492590 8.976400 48 H 4.870488 7.774767 9.907323 3.492689 7.327229 11 12 13 14 15 11 C 0.000000 12 C 2.562730 0.000000 13 C 2.542482 2.549570 0.000000 14 C 1.539083 3.932011 3.092373 0.000000 15 C 1.512382 2.931371 3.901564 2.502105 0.000000 16 C 3.175019 3.132691 1.395599 3.832819 4.513033 17 C 3.590134 3.659342 1.399223 3.656127 4.952519 18 C 3.694909 4.495148 5.963647 4.307270 2.230871 19 C 4.454244 4.437212 2.456120 4.849161 5.849081 20 C 4.763939 4.830366 2.446735 4.704440 6.202939 21 C 4.950793 2.544358 3.697191 6.186005 5.468301 22 C 3.929426 4.621026 6.232695 4.777322 2.449222 23 C 5.084049 5.113829 2.797817 5.188058 6.550207 24 C 4.966563 5.626248 7.115519 5.367267 3.598079 25 C 5.704899 3.501368 4.342489 6.659546 6.190773 26 C 6.194168 6.758100 8.405118 6.641170 4.743314 27 C 5.262914 5.897945 7.157508 5.428994 4.146826 28 C 7.391998 7.894721 9.522194 7.723853 5.994679 29 C 6.628337 7.169887 8.436813 6.705639 5.533614 30 C 7.586054 8.082019 9.543631 7.758796 6.332720 31 C 8.961625 9.405961 10.848455 9.066949 7.743067 32 H 1.091146 2.836378 2.645279 2.145890 2.103908 33 H 2.800744 1.090222 3.483099 4.166414 2.589903 34 H 2.789826 1.087581 2.842761 4.266137 3.154119 35 H 2.179081 4.223250 3.565629 1.089215 2.777602 36 H 2.179201 4.270617 2.723437 1.091373 3.454891 37 H 2.165879 4.721588 4.031100 1.091936 2.717550 38 H 3.240888 2.429154 2.771141 3.812621 3.779453 39 H 3.789505 3.894705 2.135952 3.683584 4.994548 40 H 5.160619 5.120784 3.429820 5.618593 6.482731 41 H 5.644532 5.732915 3.428701 5.409452 7.058849 42 H 5.138810 2.882044 3.986806 6.456530 5.652437 43 H 4.959929 5.495947 7.229060 5.813301 3.506405 44 H 6.556362 4.484471 5.149491 7.384438 7.028662 45 H 6.373861 6.921525 8.657422 6.941008 4.869782 46 H 4.625355 5.314835 6.330642 4.682057 3.751731 47 H 8.324727 8.788136 10.497090 8.692902 6.885623 48 H 7.093340 7.606149 8.695719 7.037068 6.163354 16 17 18 19 20 16 C 0.000000 17 C 2.368588 0.000000 18 C 6.686069 6.886829 0.000000 19 C 1.385113 2.784691 8.043180 0.000000 20 C 2.755737 1.393000 8.217435 2.425429 0.000000 21 C 3.862260 4.378909 6.861976 4.641175 5.085427 22 C 6.688198 7.345572 1.372787 8.035809 8.606052 23 C 2.362198 2.383331 8.695996 1.384621 1.383813 24 C 7.973951 7.887137 1.473942 9.324959 9.252499 25 C 5.023313 4.469137 7.297432 5.722759 5.227711 26 C 9.178831 9.241939 2.513259 10.542921 10.603296 27 C 8.201954 7.699591 2.493174 9.506940 9.069915 28 C 10.386341 10.253621 3.785413 11.744760 11.629271 29 C 9.530880 8.882300 3.773241 10.820920 10.244219 30 C 10.552133 10.099796 4.284367 11.878941 11.473727 31 C 11.902529 11.326342 5.712259 13.216679 12.692442 32 H 2.755376 3.867441 4.310990 3.983138 4.835023 33 H 4.160229 4.514269 3.669232 5.495145 5.774165 34 H 2.919699 4.136274 4.826890 4.196060 5.135499 35 H 4.568050 3.867781 4.151123 5.582073 5.009140 36 H 3.365136 3.039856 5.374873 4.144572 3.872690 37 H 4.544341 4.658208 4.298751 5.503356 5.597985 38 H 4.063811 2.941250 4.995976 5.125478 4.265762 39 H 3.351066 1.081216 6.701617 3.865870 2.140793 40 H 2.152795 3.866373 8.683470 1.081745 3.410211 41 H 3.837939 2.163741 8.987639 3.400505 1.082252 42 H 3.780338 4.849019 7.132690 4.485220 5.432974 43 H 7.600064 8.380370 2.217393 8.935511 9.626511 44 H 5.916800 5.039514 8.001761 6.519343 5.711792 45 H 9.286561 9.616371 2.743807 10.650982 10.950625 46 H 7.460056 6.756869 2.688500 8.721237 8.115864 47 H 11.306975 11.275568 4.655974 12.673226 12.649394 48 H 9.880610 8.977551 4.638521 11.119156 10.309001 21 22 23 24 25 21 C 0.000000 22 C 6.903155 0.000000 23 C 5.174795 8.877889 0.000000 24 C 7.861649 2.539956 9.868464 0.000000 25 C 2.101899 7.700237 5.784668 7.996653 0.000000 26 C 8.901440 3.024634 11.163395 1.405705 9.110987 27 C 8.042466 3.783904 9.861173 1.404710 7.823373 28 C 9.946075 4.408870 12.284495 2.429907 9.943489 29 C 9.182882 4.964513 11.109422 2.430232 8.773951 30 C 10.080380 5.223224 12.267554 2.810518 9.795789 31 C 11.308582 6.626833 13.547497 4.238419 10.875083 32 H 5.001936 4.211308 4.850291 5.696852 6.107114 33 H 3.195815 3.862160 6.152882 4.705444 3.875024 34 H 2.649697 4.641864 5.127675 6.096521 4.152584 35 H 6.468642 4.915243 5.734600 4.963030 6.612557 36 H 6.227527 5.795767 4.329167 6.436747 6.694776 37 H 7.058938 4.631392 5.942917 5.363340 7.668136 38 H 3.715465 5.722889 5.168683 5.701112 3.194781 39 H 4.745590 7.350243 3.363718 7.535707 4.391369 40 H 5.154761 8.525458 2.161074 10.027716 6.468860 41 H 5.862666 9.479194 2.144867 9.928848 5.691759 42 H 1.078899 6.968996 5.249237 8.246457 3.158504 43 H 7.632108 1.078146 9.841904 2.947067 8.498094 44 H 3.144841 8.517426 6.398123 8.560683 1.079291 45 H 9.044472 2.725582 11.388585 2.165257 9.480512 46 H 7.452333 4.058978 8.975690 2.149764 7.124366 47 H 10.790869 5.062556 13.264528 3.409760 10.849758 48 H 9.514533 5.904790 11.277990 3.410293 8.880663 26 27 28 29 30 26 C 0.000000 27 C 2.414772 0.000000 28 C 1.385614 2.789913 0.000000 29 C 2.789884 1.387194 2.427318 0.000000 30 C 2.415095 2.415071 1.404502 1.402851 0.000000 31 C 3.720458 3.721252 2.454535 2.453903 1.427902 32 H 6.811866 6.167870 8.085323 7.549247 8.415359 33 H 5.784990 5.028174 6.894143 6.270859 7.110824 34 H 7.119344 6.571594 8.344628 7.881662 8.689153 35 H 6.300234 4.767695 7.249077 5.959095 7.109208 36 H 7.725341 6.430396 8.795838 7.678390 8.782319 37 H 6.519389 5.572187 7.622961 6.827164 7.764040 38 H 7.027160 5.374896 7.894216 6.460584 7.653345 39 H 8.922635 7.169042 9.828360 8.261516 9.540261 40 H 11.184837 10.318487 12.434427 11.658646 12.659184 41 H 11.306621 9.617123 12.262248 10.717055 12.000374 42 H 9.216868 8.587212 10.340328 9.781983 10.604780 43 H 2.914347 4.324369 4.249370 5.322421 5.298217 44 H 9.673288 8.239394 10.395168 9.070172 10.123577 45 H 1.082529 3.403363 2.127370 3.872280 3.387977 46 H 3.394050 1.081444 3.871346 2.141803 3.395554 47 H 2.144394 3.872602 1.082692 3.408940 2.159622 48 H 3.872716 2.146296 3.409085 1.082834 2.157852 31 32 33 34 35 31 C 0.000000 32 H 9.816600 0.000000 33 H 8.429264 3.258980 0.000000 34 H 10.051146 2.638798 1.772019 0.000000 35 H 8.352667 3.059147 4.295145 4.782804 0.000000 36 H 10.066248 2.489372 4.737379 4.557642 1.773202 37 H 9.074962 2.465517 4.861269 4.901703 1.770958 38 H 8.824610 4.055925 2.617079 3.478544 3.519494 39 H 10.698976 4.332735 4.560137 4.597724 3.579397 40 H 14.022939 4.506522 6.170337 4.677519 6.447184 41 H 13.158749 5.810804 6.624680 6.131002 5.566071 42 H 11.878211 4.963468 3.580003 2.550802 6.895452 43 H 6.630810 5.139782 4.701827 5.419154 5.968969 44 H 11.107179 7.041706 4.769983 5.203849 7.218602 45 H 4.579958 6.836121 5.967833 7.121987 6.760164 46 H 4.593015 5.619223 4.560992 6.087602 3.915766 47 H 2.678529 8.954581 7.770343 9.171478 8.265161 48 H 2.677585 8.082309 6.768506 8.413133 6.172990 36 37 38 39 40 36 H 0.000000 37 H 1.768171 0.000000 38 H 4.030453 4.841936 0.000000 39 H 3.208415 4.742333 2.453870 0.000000 40 H 4.939740 6.141802 6.102275 4.947551 0.000000 41 H 4.541780 6.303768 4.807082 2.485537 4.298599 42 H 6.480015 7.229497 4.540123 5.394099 4.785609 43 H 6.824852 5.587625 6.717269 8.408024 9.355929 44 H 7.394135 8.424042 3.724135 4.799589 7.300173 45 H 8.025250 6.729857 7.536210 9.408991 11.203554 46 H 5.615464 4.970316 4.482698 6.167013 9.586928 47 H 9.774411 8.532439 8.916297 10.878525 13.323549 48 H 7.931092 7.240447 6.556872 8.250548 12.015232 41 42 43 44 45 41 H 0.000000 42 H 6.299968 0.000000 43 H 10.519490 7.625400 0.000000 44 H 5.995519 4.172395 9.316295 0.000000 45 H 11.724941 9.237985 2.250587 10.124025 0.000000 46 H 8.614071 8.061940 4.804991 7.515187 4.298816 47 H 13.305191 11.136970 4.691831 11.308218 2.446631 48 H 10.679630 10.202033 6.342584 9.061113 4.955093 46 47 48 46 H 0.000000 47 H 4.954035 0.000000 48 H 2.469683 4.304749 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): 0.2701306 0.0615931 0.0586451 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 3072.9436997067 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.04D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-97453.chk" B after Tr= 0.000048 -0.000201 -0.000007 Rot= 1.000000 -0.000155 -0.000013 0.000016 Ang= -0.02 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 3.33D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2326 1866. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3513 3141. Error on total polarization charges = 0.02224 SCF Done: E(RB3LYP) = -1795.82538574 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 -0.000049792 0.000000635 -0.000085678 2 9 -0.000020096 0.000002884 -0.000023431 3 9 -0.000074093 -0.000012398 -0.000011452 4 8 0.000039402 0.000018785 -0.000030004 5 7 -0.000018249 -0.000007859 0.000097981 6 7 0.000015124 0.000001347 0.000037002 7 7 0.000046070 -0.000004516 -0.000052998 8 7 0.000054243 -0.000039018 -0.000037837 9 7 -0.000083473 -0.000020768 0.000032420 10 6 -0.000005298 -0.000023425 0.000089577 11 6 -0.000001957 0.000009932 -0.000035567 12 6 0.000001908 0.000033774 -0.000032305 13 6 -0.000034794 0.000009645 -0.000136359 14 6 0.000009853 -0.000035331 -0.000032614 15 6 0.000021594 -0.000012024 0.000092945 16 6 -0.000019565 -0.000024732 0.000092059 17 6 0.000014244 0.000002201 0.000022261 18 6 -0.000054720 -0.000006640 -0.000033193 19 6 -0.000020354 -0.000009737 0.000017061 20 6 -0.000080804 -0.000027934 0.000017222 21 6 -0.000013180 -0.000019380 -0.000021780 22 6 0.000033876 0.000001250 0.000042997 23 6 0.000152576 0.000044484 -0.000025520 24 6 0.000047080 0.000000667 -0.000004128 25 6 -0.000054719 0.000035814 0.000057042 26 6 0.000026740 0.000018937 -0.000024009 27 6 -0.000010095 0.000017944 -0.000057927 28 6 -0.000067692 -0.000020688 0.000014375 29 6 0.000009487 -0.000016915 0.000057357 30 6 -0.000016625 0.000008735 -0.000028805 31 6 0.000101168 0.000026367 -0.000038375 32 1 0.000015941 -0.000011252 0.000014494 33 1 0.000001919 -0.000005322 -0.000016800 34 1 0.000004832 0.000009263 0.000000317 35 1 -0.000004315 0.000008149 0.000014108 36 1 0.000000452 0.000003600 -0.000002709 37 1 -0.000009197 0.000003995 -0.000003885 38 1 0.000001874 0.000016550 -0.000005793 39 1 0.000020274 0.000008240 0.000021288 40 1 0.000000579 -0.000000720 -0.000001760 41 1 -0.000004753 0.000000912 0.000004318 42 1 -0.000008502 0.000015327 0.000013650 43 1 0.000021857 -0.000002464 -0.000013698 44 1 -0.000002108 0.000002972 0.000003150 45 1 -0.000005048 -0.000006246 0.000019375 46 1 0.000005678 -0.000003917 0.000009417 47 1 0.000015078 0.000000645 0.000004710 48 1 -0.000002421 0.000008227 -0.000018500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152576 RMS 0.000036270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092265 RMS 0.000017756 Search for a local minimum. Step number 15 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 12 13 14 15 DE= -1.92D-07 DEPred=-1.46D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.56D-02 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00029 0.00260 0.00294 0.00344 0.00643 Eigenvalues --- 0.00792 0.00889 0.01225 0.01438 0.01497 Eigenvalues --- 0.01619 0.01757 0.01759 0.02019 0.02034 Eigenvalues --- 0.02050 0.02110 0.02116 0.02140 0.02153 Eigenvalues --- 0.02155 0.02160 0.02162 0.02188 0.02193 Eigenvalues --- 0.02228 0.02241 0.02280 0.02284 0.02297 Eigenvalues --- 0.02363 0.02470 0.02495 0.02909 0.03306 Eigenvalues --- 0.03655 0.04652 0.04786 0.05075 0.05400 Eigenvalues --- 0.05481 0.05558 0.05648 0.05877 0.06221 Eigenvalues --- 0.07159 0.07793 0.08772 0.09461 0.13072 Eigenvalues --- 0.15058 0.15917 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16018 Eigenvalues --- 0.16025 0.16039 0.16147 0.16514 0.17298 Eigenvalues --- 0.17615 0.18890 0.19255 0.21647 0.22116 Eigenvalues --- 0.22517 0.23083 0.23552 0.23667 0.23973 Eigenvalues --- 0.24111 0.24484 0.24870 0.24986 0.25002 Eigenvalues --- 0.25031 0.25340 0.25499 0.25754 0.25909 Eigenvalues --- 0.26968 0.27199 0.28043 0.28597 0.29965 Eigenvalues --- 0.31041 0.31744 0.33043 0.33989 0.34590 Eigenvalues --- 0.34720 0.34781 0.34863 0.35046 0.35279 Eigenvalues --- 0.35470 0.35632 0.35659 0.35718 0.35751 Eigenvalues --- 0.35791 0.35830 0.36108 0.36202 0.36370 Eigenvalues --- 0.36700 0.38394 0.41034 0.41421 0.41786 Eigenvalues --- 0.42557 0.42817 0.44117 0.45199 0.45615 Eigenvalues --- 0.46188 0.46529 0.46990 0.47363 0.47585 Eigenvalues --- 0.47692 0.48238 0.48666 0.49955 0.50788 Eigenvalues --- 0.52094 0.53122 0.54120 0.58014 0.61321 Eigenvalues --- 0.65191 0.76538 1.36069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.57983751D-07. 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: 2.96106 -1.96106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00817820 RMS(Int)= 0.00003195 Iteration 2 RMS(Cart)= 0.00005357 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 3.33069 -0.00007 0.00022 -0.00014 0.00008 3.33077 R2 3.25294 0.00005 -0.00030 0.00013 -0.00017 3.25277 R3 2.57912 -0.00003 0.00009 -0.00004 0.00005 2.57917 R4 2.56425 0.00008 0.00003 0.00004 0.00007 2.56433 R5 2.68159 0.00006 -0.00014 0.00008 -0.00006 2.68153 R6 1.84170 0.00002 0.00001 -0.00000 0.00001 1.84171 R7 2.57220 0.00005 -0.00009 0.00007 -0.00002 2.57219 R8 2.75894 -0.00002 0.00016 -0.00008 0.00008 2.75902 R9 2.54209 -0.00001 -0.00013 0.00003 -0.00010 2.54199 R10 2.45200 -0.00001 -0.00004 -0.00002 -0.00006 2.45194 R11 2.61402 -0.00004 0.00020 -0.00009 0.00011 2.61413 R12 2.50161 0.00003 -0.00011 0.00006 -0.00005 2.50156 R13 2.50652 -0.00002 0.00013 -0.00006 0.00007 2.50660 R14 2.56662 -0.00006 0.00017 -0.00010 0.00007 2.56670 R15 2.18659 -0.00009 0.00005 -0.00004 0.00000 2.18659 R16 2.97148 0.00003 -0.00019 0.00008 -0.00012 2.97136 R17 2.93635 0.00001 -0.00003 0.00000 -0.00002 2.93633 R18 2.91729 0.00007 -0.00017 0.00014 -0.00003 2.91726 R19 2.90845 0.00003 -0.00006 0.00006 -0.00001 2.90844 R20 2.85799 0.00002 -0.00010 0.00005 -0.00005 2.85794 R21 2.06197 0.00001 0.00001 0.00001 0.00002 2.06199 R22 2.06022 -0.00000 0.00001 -0.00001 0.00000 2.06022 R23 2.05523 -0.00001 0.00002 -0.00001 0.00001 2.05524 R24 2.63730 0.00008 -0.00017 0.00010 -0.00007 2.63723 R25 2.64415 -0.00004 0.00010 -0.00006 0.00004 2.64419 R26 2.05832 -0.00001 0.00003 -0.00002 0.00001 2.05833 R27 2.06240 -0.00000 0.00004 -0.00001 0.00003 2.06243 R28 2.06346 -0.00001 0.00003 -0.00002 0.00002 2.06348 R29 2.61748 -0.00001 0.00012 -0.00004 0.00008 2.61757 R30 2.63239 0.00003 -0.00005 0.00004 -0.00002 2.63237 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59419 0.00001 0.00000 0.00002 0.00002 2.59422 R33 2.78535 0.00003 -0.00011 0.00007 -0.00004 2.78531 R34 2.61656 0.00001 -0.00016 0.00005 -0.00011 2.61645 R35 2.04420 -0.00000 -0.00001 -0.00000 -0.00001 2.04419 R36 2.61503 -0.00006 0.00013 -0.00008 0.00004 2.61507 R37 2.04516 -0.00000 -0.00002 0.00000 -0.00001 2.04515 R38 2.03882 0.00001 0.00001 0.00000 0.00001 2.03884 R39 2.03740 0.00000 -0.00004 -0.00000 -0.00004 2.03736 R40 2.65640 -0.00001 0.00009 -0.00002 0.00007 2.65647 R41 2.65452 0.00002 -0.00007 0.00005 -0.00003 2.65449 R42 2.03957 0.00000 0.00001 0.00000 0.00001 2.03957 R43 2.61843 -0.00004 0.00006 -0.00006 0.00000 2.61843 R44 2.04568 0.00002 -0.00000 0.00003 0.00002 2.04570 R45 2.62142 -0.00001 0.00006 -0.00003 0.00003 2.62145 R46 2.04363 -0.00001 0.00002 -0.00002 -0.00000 2.04363 R47 2.65412 0.00002 -0.00006 0.00003 -0.00003 2.65409 R48 2.04599 0.00002 -0.00004 0.00003 -0.00001 2.04598 R49 2.65100 -0.00002 0.00000 -0.00002 -0.00002 2.65098 R50 2.04626 0.00002 -0.00005 0.00004 -0.00002 2.04624 R51 2.69834 0.00002 -0.00002 0.00002 0.00001 2.69835 A1 1.55910 0.00001 -0.00003 0.00001 -0.00002 1.55908 A2 1.88857 0.00001 0.00006 0.00002 0.00008 1.88865 A3 2.10588 -0.00002 0.00010 -0.00009 0.00002 2.10590 A4 1.90577 0.00000 0.00003 -0.00001 0.00002 1.90579 A5 2.27153 0.00002 -0.00014 0.00010 -0.00004 2.27148 A6 1.96529 0.00002 0.00006 0.00002 0.00008 1.96537 A7 1.79818 -0.00002 0.00010 -0.00004 0.00005 1.79824 A8 1.79867 0.00004 -0.00005 0.00006 0.00001 1.79868 A9 1.87129 -0.00001 0.00011 -0.00007 0.00004 1.87133 A10 1.90238 -0.00002 0.00023 -0.00011 0.00012 1.90250 A11 1.92523 0.00001 -0.00010 0.00001 -0.00009 1.92514 A12 1.92187 0.00002 -0.00005 0.00006 0.00000 1.92188 A13 1.90848 -0.00001 0.00009 -0.00001 0.00008 1.90856 A14 1.93360 0.00001 -0.00026 0.00012 -0.00015 1.93346 A15 1.94988 -0.00001 -0.00006 0.00001 -0.00005 1.94983 A16 1.98267 0.00000 0.00009 -0.00002 0.00007 1.98274 A17 1.85316 0.00001 0.00009 0.00001 0.00010 1.85326 A18 1.92266 0.00001 0.00008 -0.00002 0.00006 1.92272 A19 1.88732 0.00000 -0.00019 0.00008 -0.00012 1.88721 A20 1.86230 -0.00001 -0.00002 -0.00005 -0.00008 1.86222 A21 1.96098 0.00002 -0.00000 0.00002 0.00002 1.96100 A22 1.88623 0.00000 -0.00011 0.00003 -0.00008 1.88615 A23 1.87170 -0.00001 0.00002 -0.00000 0.00001 1.87171 A24 1.89750 -0.00001 0.00039 -0.00016 0.00023 1.89773 A25 1.94490 0.00000 -0.00022 0.00007 -0.00015 1.94475 A26 1.90088 0.00001 -0.00008 0.00005 -0.00003 1.90086 A27 2.15145 -0.00001 0.00014 -0.00005 0.00008 2.15153 A28 2.10921 0.00000 -0.00002 -0.00000 -0.00003 2.10919 A29 2.02248 0.00001 -0.00011 0.00006 -0.00006 2.02243 A30 1.93466 -0.00002 0.00015 -0.00011 0.00005 1.93471 A31 1.93258 0.00000 -0.00003 0.00001 -0.00003 1.93255 A32 1.91365 0.00000 0.00012 -0.00002 0.00010 1.91374 A33 1.89918 0.00001 -0.00010 0.00004 -0.00006 1.89912 A34 1.89493 0.00001 -0.00013 0.00007 -0.00006 1.89487 A35 1.88782 -0.00000 -0.00001 0.00001 -0.00000 1.88782 A36 1.97700 0.00000 -0.00006 0.00002 -0.00004 1.97696 A37 2.10066 0.00002 -0.00033 0.00009 -0.00024 2.10043 A38 2.20484 -0.00002 0.00040 -0.00011 0.00028 2.20512 A39 2.08504 0.00003 -0.00002 0.00005 0.00003 2.08507 A40 2.03257 -0.00000 -0.00011 0.00002 -0.00009 2.03248 A41 2.16558 -0.00002 0.00013 -0.00007 0.00006 2.16564 A42 2.13612 -0.00000 0.00002 -0.00001 0.00001 2.13613 A43 2.06509 -0.00003 0.00022 -0.00016 0.00006 2.06516 A44 2.08194 0.00003 -0.00024 0.00017 -0.00007 2.08187 A45 1.99630 -0.00000 -0.00019 0.00003 -0.00016 1.99614 A46 2.08297 0.00001 -0.00008 0.00001 -0.00008 2.08290 A47 2.20391 -0.00001 0.00027 -0.00003 0.00024 2.20415 A48 2.04288 -0.00001 -0.00000 -0.00002 -0.00002 2.04286 A49 2.11279 0.00001 -0.00015 0.00004 -0.00011 2.11268 A50 2.12752 0.00001 0.00015 -0.00002 0.00013 2.12765 A51 2.06388 -0.00001 0.00006 -0.00004 0.00002 2.06389 A52 2.11849 0.00001 -0.00013 0.00007 -0.00006 2.11843 A53 2.10081 0.00000 0.00008 -0.00003 0.00005 2.10086 A54 1.92586 -0.00001 -0.00000 -0.00002 -0.00002 1.92584 A55 2.14688 0.00003 -0.00012 0.00010 -0.00002 2.14687 A56 2.21043 -0.00001 0.00013 -0.00009 0.00004 2.21047 A57 1.92703 -0.00003 0.00022 -0.00008 0.00014 1.92717 A58 2.10162 0.00004 -0.00038 0.00015 -0.00024 2.10139 A59 2.25453 -0.00001 0.00017 -0.00007 0.00010 2.25463 A60 2.06566 -0.00002 0.00010 -0.00006 0.00004 2.06570 A61 2.08209 -0.00001 -0.00001 -0.00002 -0.00003 2.08206 A62 2.13543 0.00004 -0.00009 0.00008 -0.00001 2.13542 A63 2.12137 -0.00003 0.00030 -0.00007 0.00023 2.12159 A64 2.09432 0.00002 -0.00007 0.00001 -0.00006 2.09427 A65 2.06750 0.00001 -0.00023 0.00006 -0.00017 2.06733 A66 1.99627 -0.00000 -0.00007 0.00001 -0.00006 1.99621 A67 2.12709 0.00000 0.00012 -0.00002 0.00010 2.12719 A68 2.15982 0.00000 -0.00005 0.00001 -0.00004 2.15978 A69 2.11250 -0.00000 0.00007 -0.00002 0.00005 2.11255 A70 2.10152 -0.00000 0.00029 -0.00002 0.00027 2.10179 A71 2.06915 0.00001 -0.00036 0.00004 -0.00032 2.06884 A72 2.11224 -0.00002 0.00019 -0.00007 0.00012 2.11236 A73 2.07912 0.00000 0.00000 -0.00002 -0.00002 2.07910 A74 2.09183 0.00002 -0.00019 0.00009 -0.00010 2.09173 A75 2.09263 0.00001 0.00009 0.00000 0.00009 2.09272 A76 2.09674 -0.00000 -0.00015 0.00003 -0.00012 2.09662 A77 2.09382 -0.00001 0.00006 -0.00003 0.00002 2.09384 A78 2.09269 0.00001 -0.00001 0.00004 0.00003 2.09272 A79 2.09734 -0.00001 -0.00001 -0.00003 -0.00004 2.09730 A80 2.09316 -0.00000 0.00002 -0.00001 0.00001 2.09317 A81 2.08882 -0.00001 -0.00012 -0.00000 -0.00012 2.08870 A82 2.09662 0.00000 0.00011 -0.00001 0.00010 2.09672 A83 2.09775 0.00001 0.00001 0.00001 0.00002 2.09777 A84 3.14123 0.00001 0.00007 -0.00002 0.00004 3.14127 A85 3.14123 -0.00000 -0.00002 0.00019 0.00017 3.14140 D1 0.00904 0.00000 0.00016 -0.00013 0.00002 0.00906 D2 3.11325 0.00000 0.00027 -0.00001 0.00027 3.11352 D3 -0.00553 -0.00000 0.00010 0.00012 0.00022 -0.00531 D4 3.13377 0.00000 0.00106 0.00017 0.00122 3.13499 D5 -2.77748 -0.00000 0.00095 -0.00003 0.00092 -2.77657 D6 -0.69750 0.00000 0.00107 -0.00006 0.00101 -0.69649 D7 1.42911 0.00000 0.00083 0.00001 0.00085 1.42996 D8 -3.14035 -0.00000 0.00022 -0.00014 0.00008 -3.14027 D9 -0.00368 0.00000 -0.00000 0.00008 0.00007 -0.00360 D10 -1.00474 -0.00000 0.00043 -0.00046 -0.00003 -1.00477 D11 1.08876 -0.00001 0.00084 -0.00063 0.00021 1.08897 D12 3.13559 -0.00001 0.00070 -0.00056 0.00014 3.13573 D13 2.14293 -0.00001 0.00071 -0.00073 -0.00003 2.14290 D14 -2.04675 -0.00001 0.00112 -0.00090 0.00021 -2.04654 D15 0.00008 -0.00001 0.00098 -0.00083 0.00014 0.00022 D16 0.00008 -0.00000 0.00005 -0.00016 -0.00010 -0.00002 D17 -3.13696 0.00000 -0.00019 0.00010 -0.00009 -3.13705 D18 3.13614 0.00000 -0.00020 0.00009 -0.00011 3.13603 D19 -0.00090 0.00001 -0.00044 0.00035 -0.00010 -0.00100 D20 -0.00989 -0.00000 -0.00038 0.00011 -0.00027 -0.01016 D21 -3.11144 0.00000 -0.00048 -0.00003 -0.00051 -3.11196 D22 0.00560 -0.00000 0.00047 -0.00001 0.00045 0.00605 D23 -3.13457 -0.00000 -0.00032 -0.00003 -0.00035 -3.13492 D24 0.00620 -0.00000 -0.00005 0.00002 -0.00002 0.00618 D25 -3.13852 -0.00000 0.00000 -0.00005 -0.00005 -3.13857 D26 0.00346 0.00000 -0.00008 0.00016 0.00008 0.00354 D27 3.14029 -0.00000 0.00018 -0.00011 0.00007 3.14036 D28 -0.00619 0.00000 0.00008 -0.00012 -0.00004 -0.00623 D29 3.13860 -0.00000 0.00003 -0.00004 -0.00001 3.13859 D30 -0.92232 -0.00001 -0.00007 0.00025 0.00019 -0.92213 D31 1.26582 -0.00000 0.00007 0.00022 0.00029 1.26610 D32 -2.97612 -0.00001 0.00014 0.00015 0.00029 -2.97582 D33 -2.98972 0.00001 -0.00038 0.00040 0.00002 -2.98970 D34 -0.80158 0.00002 -0.00025 0.00036 0.00011 -0.80147 D35 1.23967 0.00001 -0.00017 0.00029 0.00012 1.23979 D36 1.16504 -0.00000 -0.00007 0.00022 0.00015 1.16519 D37 -2.93001 -0.00000 0.00006 0.00018 0.00024 -2.92976 D38 -0.88876 -0.00001 0.00014 0.00011 0.00025 -0.88850 D39 1.14072 0.00001 -0.00082 0.00035 -0.00047 1.14026 D40 -0.94622 0.00000 -0.00094 0.00041 -0.00053 -0.94675 D41 -3.04141 0.00001 -0.00096 0.00041 -0.00055 -3.04196 D42 -3.09426 -0.00000 -0.00058 0.00024 -0.00034 -3.09461 D43 1.10198 -0.00000 -0.00070 0.00030 -0.00040 1.10157 D44 -0.99321 -0.00000 -0.00072 0.00030 -0.00042 -0.99364 D45 -0.98080 0.00001 -0.00068 0.00034 -0.00034 -0.98114 D46 -3.06775 0.00000 -0.00080 0.00040 -0.00040 -3.06814 D47 1.12025 0.00000 -0.00082 0.00040 -0.00042 1.11983 D48 -3.10429 0.00000 -0.00032 0.00012 -0.00020 -3.10449 D49 0.04735 0.00000 -0.00043 0.00009 -0.00034 0.04702 D50 1.12510 0.00001 -0.00045 0.00020 -0.00024 1.12485 D51 -2.00645 0.00001 -0.00055 0.00017 -0.00038 -2.00683 D52 -0.99626 -0.00001 -0.00026 0.00006 -0.00021 -0.99646 D53 2.15538 -0.00001 -0.00037 0.00003 -0.00034 2.15504 D54 1.12800 -0.00000 -0.00065 0.00052 -0.00013 1.12787 D55 -0.98160 0.00000 -0.00061 0.00054 -0.00007 -0.98167 D56 -3.06334 -0.00000 -0.00064 0.00053 -0.00011 -3.06345 D57 -1.09293 -0.00000 -0.00079 0.00056 -0.00023 -1.09317 D58 3.08065 0.00000 -0.00075 0.00058 -0.00017 3.08048 D59 0.99891 -0.00000 -0.00078 0.00057 -0.00021 0.99870 D60 -3.12201 0.00001 -0.00070 0.00059 -0.00011 -3.12212 D61 1.05157 0.00001 -0.00065 0.00060 -0.00005 1.05153 D62 -1.03017 0.00001 -0.00069 0.00060 -0.00009 -1.03026 D63 1.92104 0.00000 0.00097 -0.00009 0.00088 1.92191 D64 -1.26318 0.00000 0.00109 0.00005 0.00114 -1.26203 D65 -2.15956 0.00000 0.00103 -0.00012 0.00091 -2.15865 D66 0.93941 -0.00000 0.00115 0.00003 0.00118 0.94059 D67 -0.11487 -0.00000 0.00083 -0.00006 0.00076 -0.11411 D68 2.98409 -0.00000 0.00095 0.00008 0.00103 2.98512 D69 0.00672 0.00000 -0.00019 0.00004 -0.00015 0.00658 D70 -3.13530 -0.00000 -0.00022 0.00003 -0.00018 -3.13549 D71 3.13873 0.00000 -0.00008 0.00007 -0.00001 3.13871 D72 -0.00330 0.00000 -0.00011 0.00006 -0.00005 -0.00335 D73 3.13536 -0.00000 0.00020 -0.00004 0.00016 3.13552 D74 0.00296 -0.00000 0.00023 -0.00008 0.00014 0.00311 D75 0.00311 -0.00000 0.00009 -0.00007 0.00003 0.00314 D76 -3.12929 -0.00000 0.00013 -0.00011 0.00002 -3.12927 D77 -3.14048 -0.00000 0.00004 -0.00004 0.00001 -3.14048 D78 0.00156 -0.00000 -0.00000 -0.00001 -0.00002 0.00154 D79 0.00153 -0.00000 0.00007 -0.00003 0.00004 0.00158 D80 -3.13961 0.00000 0.00002 -0.00000 0.00002 -3.13959 D81 -0.00124 0.00000 -0.00004 0.00004 0.00001 -0.00124 D82 -3.14025 0.00000 -0.00003 0.00001 -0.00003 -3.14028 D83 3.13107 0.00000 -0.00007 0.00008 0.00002 3.13109 D84 -0.00794 0.00000 -0.00006 0.00005 -0.00001 -0.00795 D85 0.00138 0.00000 -0.00034 -0.00009 -0.00042 0.00095 D86 -3.13767 -0.00000 -0.00139 -0.00014 -0.00153 -3.13920 D87 3.14143 0.00000 0.00052 -0.00007 0.00045 -3.14131 D88 0.00239 -0.00000 -0.00054 -0.00012 -0.00066 0.00172 D89 -3.05598 -0.00001 -0.01446 -0.00017 -0.01464 -3.07062 D90 0.08655 -0.00001 -0.01454 -0.00017 -0.01471 0.07184 D91 0.08722 -0.00001 -0.01535 -0.00019 -0.01555 0.07167 D92 -3.05344 -0.00001 -0.01543 -0.00019 -0.01562 -3.06905 D93 -3.14146 0.00000 0.00003 0.00000 0.00003 -3.14143 D94 0.00059 -0.00000 -0.00001 0.00000 -0.00001 0.00058 D95 -0.00032 0.00000 0.00008 -0.00002 0.00005 -0.00027 D96 -3.14146 -0.00000 0.00004 -0.00003 0.00002 -3.14144 D97 3.14134 -0.00000 -0.00005 -0.00001 -0.00005 3.14128 D98 -0.00072 -0.00000 -0.00001 -0.00001 -0.00002 -0.00073 D99 -0.00281 0.00000 -0.00005 0.00003 -0.00002 -0.00283 D100 3.13832 0.00000 -0.00002 0.00003 0.00001 3.13834 D101 -3.13730 -0.00000 -0.00078 -0.00002 -0.00080 -3.13811 D102 0.00994 -0.00000 -0.00157 -0.00005 -0.00161 0.00832 D103 0.00337 -0.00000 -0.00071 -0.00002 -0.00073 0.00263 D104 -3.13258 -0.00000 -0.00149 -0.00005 -0.00154 -3.13412 D105 3.13811 0.00000 0.00066 0.00003 0.00069 3.13880 D106 -0.00232 -0.00000 0.00047 -0.00006 0.00041 -0.00191 D107 -0.00257 0.00000 0.00059 0.00003 0.00062 -0.00195 D108 3.14018 -0.00000 0.00040 -0.00006 0.00034 3.14052 D109 -0.00189 0.00000 0.00037 0.00001 0.00038 -0.00151 D110 -3.14058 -0.00000 -0.00011 -0.00001 -0.00012 -3.14070 D111 3.13416 0.00000 0.00114 0.00003 0.00118 3.13533 D112 -0.00453 0.00000 0.00066 0.00002 0.00068 -0.00385 D113 0.00032 -0.00000 -0.00013 -0.00002 -0.00015 0.00017 D114 -3.14021 -0.00000 -0.00023 -0.00002 -0.00025 -3.14046 D115 3.14074 0.00000 0.00006 0.00007 0.00013 3.14087 D116 0.00021 0.00000 -0.00004 0.00007 0.00003 0.00024 D117 -0.00044 -0.00000 0.00010 0.00000 0.00011 -0.00033 D118 3.14138 -0.00000 -0.00008 -0.00000 -0.00008 3.14130 D119 3.13826 0.00000 0.00058 0.00002 0.00060 3.13886 D120 -0.00311 0.00000 0.00040 0.00001 0.00041 -0.00270 D121 0.00122 -0.00000 -0.00022 0.00000 -0.00022 0.00100 D122 -3.14060 0.00000 -0.00004 0.00001 -0.00003 -3.14063 D123 -3.14144 -0.00000 -0.00012 0.00000 -0.00012 -3.14156 D124 -0.00007 0.00000 0.00006 0.00001 0.00007 -0.00000 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.054112 0.001800 NO RMS Displacement 0.008180 0.001200 NO Predicted change in Energy=-2.290493D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750671 -1.707363 2.551844 2 9 0 -3.579136 -1.149745 1.749425 3 9 0 -7.061777 -1.201895 -1.394519 4 8 0 -0.921445 0.300149 -1.306326 5 7 0 -2.141363 2.080984 0.709389 6 7 0 1.561783 -1.011760 0.216141 7 7 0 -1.828343 2.806722 -0.398778 8 7 0 -3.449698 3.839661 0.778281 9 7 0 8.715793 0.914955 -1.615278 10 6 0 -1.589333 -0.202060 -0.159464 11 6 0 -0.888243 -1.553695 0.232869 12 6 0 -1.451961 0.826546 0.997048 13 6 0 -3.075383 -0.470744 -0.479795 14 6 0 -0.812726 -2.523282 -0.960010 15 6 0 0.483413 -1.369627 0.842707 16 6 0 -3.992216 -0.928508 0.467552 17 6 0 -3.578289 -0.272777 -1.770446 18 6 0 2.668499 -0.967563 1.044909 19 6 0 -5.326908 -1.181615 0.197002 20 6 0 -4.911269 -0.511810 -2.096716 21 6 0 -3.109255 2.715657 1.394839 22 6 0 2.413986 -1.313674 2.348753 23 6 0 -5.758920 -0.962582 -1.100075 24 6 0 3.973303 -0.569512 0.486800 25 6 0 -2.642262 3.847245 -0.313871 26 6 0 5.143549 -0.589616 1.265408 27 6 0 4.067679 -0.156662 -0.852534 28 6 0 6.363993 -0.209228 0.730853 29 6 0 5.284079 0.225654 -1.398938 30 6 0 6.443487 0.202725 -0.609503 31 6 0 7.698591 0.596093 -1.165282 32 1 0 -1.514535 -2.009232 1.001546 33 1 0 -0.394751 1.047930 1.144970 34 1 0 -1.863963 0.437841 1.925492 35 1 0 -0.179408 -2.119102 -1.748649 36 1 0 -1.807127 -2.711022 -1.368729 37 1 0 -0.393847 -3.476895 -0.632130 38 1 0 -1.098093 1.256663 -1.367202 39 1 0 -2.899160 0.070370 -2.538603 40 1 0 -5.995834 -1.534265 0.970526 41 1 0 -5.282568 -0.354252 -3.100991 42 1 0 -3.522970 2.335583 2.315937 43 1 0 3.091496 -1.358730 3.186194 44 1 0 -2.647889 4.628752 -1.058246 45 1 0 5.108736 -0.908839 2.299224 46 1 0 3.174355 -0.137993 -1.461751 47 1 0 7.256246 -0.231174 1.343723 48 1 0 5.340615 0.542509 -2.432822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438698 0.000000 3 F 8.767191 4.692110 0.000000 4 O 4.659566 4.301526 6.321992 0.000000 5 N 5.109802 3.685983 6.278073 2.953418 0.000000 6 N 2.568516 5.366474 8.774746 3.194595 4.849912 7 N 5.977830 4.830495 6.667034 2.815851 1.361143 8 N 7.180397 5.084687 6.571564 4.823463 2.193042 9 N 9.364006 12.913152 15.920474 9.661770 11.164297 10 C 3.884939 2.915696 5.698480 1.419006 2.504383 11 C 2.843818 3.115128 6.394113 2.409763 3.874051 12 C 3.699956 2.999444 6.426834 2.421585 1.460013 13 C 5.035748 2.384163 4.154833 2.432463 2.966120 14 C 3.929765 4.108609 6.401992 2.846668 5.074587 15 C 1.762567 4.168308 7.871671 3.062698 4.337504 16 C 5.238881 1.364837 3.600591 3.753115 3.541353 17 C 6.283321 3.627474 3.624814 2.757257 3.708709 18 C 2.548768 6.289870 10.034141 4.474718 5.704470 19 C 6.539011 2.337892 2.354384 4.885051 4.588550 20 C 7.422669 4.119993 2.365160 4.147612 4.719024 21 C 5.983377 3.909968 6.224963 4.232904 1.345164 22 C 1.721293 6.025245 10.188948 5.204722 5.912903 23 C 7.501066 3.592511 1.356984 5.003818 5.062032 24 C 3.993052 7.679207 11.212148 5.284900 6.668119 25 C 7.111821 5.486787 6.796597 4.065473 2.101819 26 C 4.711863 8.754042 12.506802 6.647530 7.778895 27 C 4.999700 8.138192 11.191561 5.030503 6.782246 28 C 6.088497 10.039316 13.629156 7.582030 8.808326 29 C 6.316409 9.505814 12.428117 6.206663 7.938796 30 C 6.786067 10.384926 13.600786 7.398465 8.886337 31 C 8.209538 11.778395 14.871240 8.626268 10.126400 32 H 2.761469 2.358096 6.096295 3.318323 4.148269 33 H 3.298928 3.916049 7.480638 2.616378 2.075472 34 H 3.439553 2.343768 6.381887 3.369265 2.062953 35 H 4.419142 4.973362 6.952243 2.568860 5.247088 36 H 4.787542 3.911583 5.467127 3.139343 5.233890 37 H 3.818227 4.607982 7.086477 3.872849 5.978587 38 H 5.249980 4.654002 6.450642 0.974591 2.465796 39 H 6.511087 4.509793 4.500552 2.341508 3.894390 40 H 6.931512 2.568067 2.615367 5.856496 5.291046 41 H 8.377674 5.202021 2.606939 4.761140 5.506045 42 H 5.887705 3.531515 6.229317 4.902215 2.134164 43 H 2.450185 6.826808 11.139860 6.248065 6.734167 44 H 8.045453 6.491630 7.320651 4.666793 3.142010 45 H 4.437813 8.708583 12.722068 7.129146 8.001909 46 H 4.944300 7.546186 10.291492 4.122099 6.155856 47 H 6.779469 10.881814 14.609794 8.612764 9.698635 48 H 7.139776 9.995843 12.567432 6.367192 8.259564 6 7 8 9 10 6 N 0.000000 7 N 5.143140 0.000000 8 N 6.997659 2.254156 0.000000 9 N 7.631919 10.781348 12.739003 0.000000 10 C 3.275092 3.027733 4.547068 10.467222 0.000000 11 C 2.509303 4.505109 5.995566 10.086990 1.572377 12 C 3.615500 2.451753 3.621833 10.498347 1.553841 13 C 4.720205 3.507629 4.505825 11.926496 1.543745 14 C 3.050627 5.454852 7.103684 10.151035 2.575280 15 C 1.297511 4.932281 6.527648 8.890055 2.581441 16 C 5.560310 4.402819 4.808982 13.008844 2.587416 17 C 5.559943 3.798302 4.839905 12.352296 2.560509 18 C 1.383340 6.045746 7.785424 6.869515 4.490617 19 C 6.890811 5.338702 5.392125 14.313539 3.880214 20 C 6.892000 4.837364 5.416373 13.710006 3.857998 21 C 6.091105 2.205921 1.326435 12.334305 3.638556 22 C 2.316341 6.521039 7.962791 7.771300 4.853185 23 C 7.438248 5.490802 5.649978 14.605064 4.341497 24 C 2.466630 6.770694 8.638675 5.395701 5.612093 25 C 6.447080 1.323768 1.358237 11.802432 4.186810 26 C 3.756090 7.931702 9.679860 4.829390 6.892906 27 C 2.855306 6.614424 8.668397 4.830643 5.699490 28 C 4.895938 8.802635 10.616227 3.507005 8.003006 29 C 4.242070 7.632089 9.699495 3.506936 6.997359 30 C 5.097813 8.674582 10.631480 2.585001 8.055593 31 C 6.492606 9.810039 11.772107 1.157095 9.376259 32 H 3.327994 5.025216 6.164759 10.957110 2.149281 33 H 2.988825 2.744393 4.154627 9.520434 2.165883 34 H 4.093771 3.318900 3.924669 11.166733 2.198167 35 H 2.849272 5.367018 7.251691 9.399355 2.861546 36 H 4.092537 5.602389 7.086546 11.132850 2.793679 37 H 3.258979 6.449502 8.053538 10.160732 3.518116 38 H 3.837663 1.968196 4.099393 9.822966 1.956481 39 H 5.353469 3.634986 5.050976 11.682165 2.729499 40 H 7.613126 6.171478 5.949693 15.136612 4.740137 41 H 7.634187 5.406051 5.999755 14.134084 4.723952 42 H 6.439609 3.234719 2.152209 12.932902 4.038093 43 H 3.358813 7.376167 8.695317 7.736698 5.868686 44 H 7.152676 2.103888 2.153693 11.968118 5.026439 45 H 4.114693 8.319115 9.904964 5.626759 7.169994 46 H 2.485795 5.901546 8.044722 5.642677 4.938904 47 H 5.857275 9.736267 11.467723 3.492789 8.972441 48 H 4.869530 7.788322 9.922298 3.492695 7.331215 11 12 13 14 15 11 C 0.000000 12 C 2.562673 0.000000 13 C 2.542490 2.549417 0.000000 14 C 1.539079 3.931927 3.092432 0.000000 15 C 1.512357 2.931326 3.901542 2.502136 0.000000 16 C 3.174994 3.132646 1.395563 3.832806 4.512935 17 C 3.590316 3.659071 1.399244 3.656490 4.952683 18 C 3.695047 4.494364 5.963533 4.308003 2.230950 19 C 4.454377 4.437115 2.456167 4.849391 5.849112 20 C 4.764161 4.830050 2.446752 4.704909 6.203116 21 C 4.950801 2.544327 3.697100 6.185939 5.468241 22 C 3.929286 4.620952 6.232527 4.777315 2.449167 23 C 5.084255 5.113589 2.797860 5.188472 6.550329 24 C 4.966661 5.625195 7.115338 5.368104 3.598080 25 C 5.704881 3.501421 4.342828 6.659453 6.190580 26 C 6.195006 6.751169 8.403018 6.645958 4.743834 27 C 5.262220 5.903734 7.159673 5.425015 4.146334 28 C 7.392598 7.888778 9.520288 7.727817 5.995019 29 C 6.627702 7.174682 8.438626 6.702264 5.533199 30 C 7.586097 8.081353 9.543546 7.759291 6.332747 31 C 8.961591 9.405391 10.848343 9.067257 7.743052 32 H 1.091156 2.836472 2.645291 2.145807 2.103835 33 H 2.800699 1.090222 3.483105 4.166438 2.589810 34 H 2.789842 1.087587 2.842266 4.266084 3.154289 35 H 2.179116 4.223160 3.565634 1.089222 2.777799 36 H 2.179190 4.270530 2.723513 1.091389 3.454904 37 H 2.165952 4.721592 4.031226 1.091944 2.717592 38 H 3.240736 2.428971 2.771480 3.812509 3.779187 39 H 3.789780 3.894485 2.136013 3.684046 4.994862 40 H 5.160620 5.120636 3.429802 5.618695 6.482599 41 H 5.644765 5.732517 3.428688 5.409988 7.059056 42 H 5.138817 2.881968 3.986468 6.456456 5.652442 43 H 4.959684 5.496435 7.228997 5.812929 3.506301 44 H 6.556369 4.484557 5.149973 7.384380 7.028458 45 H 6.375689 6.910135 8.654171 6.949298 4.871076 46 H 4.623921 5.327178 6.335155 4.673132 3.750815 47 H 8.325609 8.779057 10.494055 8.698808 6.886099 48 H 7.092154 7.614708 8.698852 7.030779 6.162610 16 17 18 19 20 16 C 0.000000 17 C 2.368534 0.000000 18 C 6.685805 6.887039 0.000000 19 C 1.385158 2.784692 8.043090 0.000000 20 C 2.755678 1.392992 8.217688 2.425394 0.000000 21 C 3.862566 4.378328 6.860831 4.641285 5.084757 22 C 6.687802 7.345653 1.372800 8.035478 8.606076 23 C 2.362172 2.383355 8.696112 1.384564 1.383836 24 C 7.973628 7.887315 1.473921 9.324836 9.252756 25 C 5.024024 4.469042 7.296084 5.723439 5.227647 26 C 9.176798 9.240522 2.513432 10.541462 10.602325 27 C 8.203674 7.701744 2.493102 9.508434 9.071693 28 C 10.384496 10.252292 3.785549 11.743411 11.628337 29 C 9.532341 8.884144 3.773250 10.822222 10.245773 30 C 10.551949 10.099994 4.284529 11.878933 11.474007 31 C 11.902332 11.326481 5.712424 13.216644 12.692658 32 H 2.755362 3.867595 4.311001 3.983268 4.835214 33 H 4.160163 4.514291 3.668205 5.495060 5.774102 34 H 2.919240 4.135680 4.826364 4.195510 5.134790 35 H 4.567994 3.868046 4.152178 5.582222 5.009496 36 H 3.365100 3.040301 5.375549 4.144811 3.873266 37 H 4.544429 4.658627 4.299671 5.503713 5.598557 38 H 4.064141 2.941626 4.995265 5.125896 4.266146 39 H 3.351044 1.081217 6.702066 3.865872 2.140743 40 H 2.152768 3.866369 8.683164 1.081741 3.410230 41 H 3.837873 2.163690 8.987997 3.400478 1.082245 42 H 3.780345 4.848208 7.131660 4.484948 5.431991 43 H 7.599677 8.380549 2.217440 8.935108 9.626560 44 H 5.917635 5.039628 8.000374 6.520211 5.711978 45 H 9.283466 9.614114 2.744360 10.648775 10.949083 46 H 7.463703 6.761039 2.688387 8.724223 8.119127 47 H 11.304064 11.273284 4.656070 12.670994 12.647680 48 H 9.883208 8.980550 4.638441 11.121359 10.311434 21 22 23 24 25 21 C 0.000000 22 C 6.903018 0.000000 23 C 5.174433 8.877729 0.000000 24 C 7.859993 2.540102 9.868578 0.000000 25 C 2.101966 7.700020 5.784990 7.994656 0.000000 26 C 8.891027 3.024635 11.162367 1.405742 9.099380 27 C 8.050421 3.784392 9.862699 1.404695 7.832288 28 C 9.936712 4.409077 12.283520 2.429973 9.932726 29 C 9.189851 4.965094 11.110763 2.430315 8.781810 30 C 10.079042 5.223756 12.267736 2.810701 9.793915 31 C 11.307356 6.627421 13.547631 4.238606 10.873276 32 H 5.002239 4.210944 4.850473 5.696852 6.107407 33 H 3.195665 3.862030 6.152779 4.704169 3.875008 34 H 2.649678 4.641961 5.126981 6.095758 4.152654 35 H 6.468416 4.915599 5.734906 4.964218 6.612226 36 H 6.227494 5.795692 4.329652 6.437578 6.694852 37 H 7.059018 4.631319 5.943463 5.364408 7.668096 38 H 3.715146 5.722731 5.169112 5.700113 3.194540 39 H 4.744854 7.350602 3.363716 7.536130 4.390924 40 H 5.155019 8.524860 2.161096 10.027383 6.469681 41 H 5.861750 9.479300 2.144911 9.929235 5.691382 42 H 1.078906 6.968903 5.248476 8.244964 3.158585 43 H 7.632752 1.078127 9.841692 2.947402 8.498742 44 H 3.144903 8.517197 6.398693 8.558580 1.079295 45 H 9.027196 2.725440 11.387013 2.165464 9.461849 46 H 7.469081 4.059597 8.978539 2.149739 7.143723 47 H 10.776365 5.062547 13.262793 3.409767 10.833356 48 H 9.527532 5.905424 11.280124 3.410326 8.895930 26 27 28 29 30 26 C 0.000000 27 C 2.414669 0.000000 28 C 1.385614 2.789792 0.000000 29 C 2.789830 1.387210 2.427209 0.000000 30 C 2.415146 2.415096 1.404485 1.402840 0.000000 31 C 3.720537 3.721287 2.454592 2.453912 1.427905 32 H 6.812857 6.166907 8.086068 7.548390 8.415364 33 H 5.776576 5.035310 6.887130 6.276681 7.110137 34 H 7.113129 6.576871 8.339371 7.886150 8.688797 35 H 6.305373 4.763605 7.253388 5.955658 7.109941 36 H 7.729873 6.426862 8.799683 7.675297 8.782880 37 H 6.526851 5.565765 7.629140 6.821709 7.764616 38 H 7.021215 5.380294 7.888814 6.464991 7.652471 39 H 8.921393 7.171555 9.827183 8.263677 9.540650 40 H 11.183254 10.319672 12.432960 11.659679 12.659002 41 H 11.305960 9.618820 12.261584 10.718550 12.000754 42 H 9.207006 8.594675 10.331534 9.788576 10.603657 43 H 2.914083 4.325417 4.249623 5.323639 5.299179 44 H 9.661120 8.248718 10.383686 9.078517 10.121472 45 H 1.082540 3.403403 2.127185 3.872237 3.387894 46 H 3.393978 1.081444 3.871225 2.141757 3.395533 47 H 2.144319 3.872475 1.082685 3.408860 2.159615 48 H 3.872653 2.146279 3.408996 1.082825 2.157840 31 32 33 34 35 31 C 0.000000 32 H 9.816545 0.000000 33 H 8.428737 3.258946 0.000000 34 H 10.050888 2.638929 1.772006 0.000000 35 H 8.353170 3.059119 4.295287 4.782781 0.000000 36 H 10.066632 2.489241 4.737426 4.557462 1.773184 37 H 9.075298 2.465537 4.861289 4.901819 1.770932 38 H 8.823761 4.055917 2.617111 3.478342 3.519271 39 H 10.699285 4.332965 4.560307 4.597262 3.579786 40 H 14.022744 4.506505 6.170112 4.676914 6.447229 41 H 13.159050 5.811009 6.624579 6.130237 5.566486 42 H 11.877211 4.963754 3.579800 2.550721 6.895251 43 H 6.631893 5.139199 4.702396 5.419742 5.969058 44 H 11.105108 7.042022 4.770019 5.203938 7.218281 45 H 4.579844 6.838315 5.953958 7.111382 6.768639 46 H 4.592982 5.617389 4.576016 6.098331 3.905742 47 H 2.678646 8.955735 7.759728 9.163201 8.271396 48 H 2.677607 8.080801 6.778678 8.420914 6.166272 36 37 38 39 40 36 H 0.000000 37 H 1.768191 0.000000 38 H 4.030540 4.841783 0.000000 39 H 3.208938 4.742818 2.454244 0.000000 40 H 4.939851 6.142033 6.102632 4.947548 0.000000 41 H 4.542442 6.304424 4.807380 2.485401 4.298654 42 H 6.479900 7.229620 4.539781 5.393226 4.785490 43 H 6.824406 5.586935 6.717615 8.408543 9.355189 44 H 7.394292 8.424001 3.724018 4.799316 7.301194 45 H 8.033113 6.742860 7.527071 9.406903 11.201253 46 H 5.607521 4.956672 4.495310 6.171759 9.589468 47 H 9.780173 8.541817 8.908297 10.876381 13.321222 48 H 7.925148 7.230640 6.565251 8.253969 12.017106 41 42 43 44 45 41 H 0.000000 42 H 6.298770 0.000000 43 H 10.519630 7.626038 0.000000 44 H 5.995387 4.172469 9.316961 0.000000 45 H 11.723868 9.221329 2.249083 10.104591 0.000000 46 H 8.617042 8.077355 4.806294 7.535462 4.298950 47 H 13.303853 11.123172 4.691613 11.290715 2.446225 48 H 10.681884 10.214155 6.344020 9.077612 4.955042 46 47 48 46 H 0.000000 47 H 4.953909 0.000000 48 H 2.469564 4.304709 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): 0.2700939 0.0615929 0.0586529 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 3072.9286910894 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.07D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-97453.chk" B after Tr= 0.000049 -0.000390 0.000051 Rot= 1.000000 -0.000305 -0.000027 0.000033 Ang= -0.04 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= 42570867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1145. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3217 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1145. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3205 2892. Error on total polarization charges = 0.02225 SCF Done: E(RB3LYP) = -1795.82538627 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -0.000069406 -0.000003782 -0.000095612 2 9 -0.000018819 0.000006877 -0.000037356 3 9 -0.000051034 -0.000010609 -0.000004480 4 8 0.000070969 0.000028071 -0.000034145 5 7 -0.000001160 -0.000052057 0.000084541 6 7 0.000025494 0.000003404 0.000030869 7 7 0.000084523 -0.000017794 -0.000068772 8 7 0.000057158 -0.000058727 -0.000041556 9 7 -0.000085396 -0.000017173 0.000035678 10 6 -0.000015537 0.000002169 0.000095285 11 6 -0.000004861 -0.000017788 -0.000044353 12 6 -0.000003759 0.000052944 -0.000024026 13 6 -0.000048331 0.000007641 -0.000163226 14 6 0.000014336 -0.000045677 -0.000054960 15 6 0.000025032 -0.000011380 0.000132346 16 6 -0.000049523 -0.000037316 0.000122345 17 6 0.000008557 -0.000000588 0.000019554 18 6 -0.000101162 -0.000023432 -0.000041340 19 6 0.000026640 -0.000011026 0.000052469 20 6 -0.000080230 -0.000030161 0.000028192 21 6 -0.000037093 0.000032794 -0.000025014 22 6 0.000066244 0.000013830 0.000052876 23 6 0.000122966 0.000052868 -0.000073043 24 6 0.000076879 0.000008021 0.000005584 25 6 -0.000090873 0.000038014 0.000107916 26 6 0.000033341 0.000014738 -0.000014133 27 6 -0.000007714 0.000029545 -0.000100540 28 6 -0.000066809 -0.000027386 0.000036898 29 6 0.000003992 -0.000019196 0.000065183 30 6 -0.000026733 0.000015170 -0.000041593 31 6 0.000097244 0.000015800 -0.000036786 32 1 0.000014954 0.000000823 0.000012051 33 1 0.000004089 -0.000016448 -0.000028141 34 1 0.000005290 0.000017538 0.000000476 35 1 -0.000004513 0.000011072 0.000017462 36 1 0.000008351 0.000003785 0.000002048 37 1 -0.000014316 0.000009975 0.000002506 38 1 -0.000007292 0.000010569 -0.000009392 39 1 0.000025294 0.000009068 0.000029406 40 1 -0.000007550 -0.000000826 -0.000006338 41 1 -0.000012018 -0.000000908 0.000001854 42 1 -0.000007493 0.000023429 0.000010641 43 1 0.000024415 -0.000004968 -0.000016332 44 1 0.000001794 -0.000003738 0.000002405 45 1 -0.000009188 -0.000001083 0.000014150 46 1 0.000009329 -0.000006884 0.000016481 47 1 0.000017978 0.000001160 0.000005162 48 1 -0.000004061 0.000009643 -0.000023242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163226 RMS 0.000044426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094149 RMS 0.000022655 Search for a local minimum. Step number 16 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 12 13 14 15 16 DE= -5.29D-07 DEPred=-2.29D-07 R= 2.31D+00 Trust test= 2.31D+00 RLast= 3.07D-02 DXMaxT set to 3.75D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- -0.00018 0.00162 0.00264 0.00327 0.00643 Eigenvalues --- 0.00761 0.00887 0.01222 0.01444 0.01501 Eigenvalues --- 0.01625 0.01756 0.01759 0.02011 0.02034 Eigenvalues --- 0.02050 0.02110 0.02116 0.02139 0.02152 Eigenvalues --- 0.02155 0.02162 0.02165 0.02187 0.02192 Eigenvalues --- 0.02228 0.02240 0.02280 0.02285 0.02298 Eigenvalues --- 0.02365 0.02470 0.02489 0.02906 0.03208 Eigenvalues --- 0.03656 0.04645 0.04803 0.04902 0.05171 Eigenvalues --- 0.05446 0.05507 0.05633 0.05905 0.06159 Eigenvalues --- 0.07278 0.07743 0.08832 0.09494 0.13197 Eigenvalues --- 0.15010 0.15525 0.15954 0.15980 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16017 0.16026 0.16110 0.16572 0.17103 Eigenvalues --- 0.17641 0.18631 0.19096 0.20753 0.22030 Eigenvalues --- 0.22479 0.22725 0.23362 0.23672 0.24000 Eigenvalues --- 0.24050 0.24499 0.24783 0.24918 0.25003 Eigenvalues --- 0.25012 0.25324 0.25647 0.25768 0.25986 Eigenvalues --- 0.26946 0.27257 0.28136 0.28622 0.29913 Eigenvalues --- 0.30967 0.31448 0.32712 0.34118 0.34585 Eigenvalues --- 0.34741 0.34791 0.34870 0.35031 0.35279 Eigenvalues --- 0.35504 0.35592 0.35634 0.35683 0.35733 Eigenvalues --- 0.35788 0.35834 0.36099 0.36172 0.36294 Eigenvalues --- 0.36960 0.38479 0.40146 0.41053 0.41488 Eigenvalues --- 0.42202 0.42746 0.43818 0.45009 0.45222 Eigenvalues --- 0.45711 0.46475 0.47004 0.47349 0.47547 Eigenvalues --- 0.47677 0.48127 0.48690 0.49837 0.50866 Eigenvalues --- 0.51579 0.53186 0.54151 0.56328 0.61405 Eigenvalues --- 0.65212 0.93488 1.32275 Use linear search instead of GDIIS. RFO step: Lambda=-1.85832888D-04 EMin=-1.84488803D-04 I= 1 Eig= -1.84D-04 Dot1= 9.46D-06 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.46D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.49D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10858765 RMS(Int)= 0.01423213 Iteration 2 RMS(Cart)= 0.06000357 RMS(Int)= 0.00168014 Iteration 3 RMS(Cart)= 0.00284562 RMS(Int)= 0.00001635 Iteration 4 RMS(Cart)= 0.00000556 RMS(Int)= 0.00001611 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33077 -0.00008 0.00000 0.00321 0.00319 3.33396 R2 3.25277 0.00007 0.00000 -0.00302 -0.00301 3.24977 R3 2.57917 -0.00004 0.00000 0.00096 0.00096 2.58013 R4 2.56433 0.00005 0.00000 -0.00142 -0.00142 2.56291 R5 2.68153 0.00008 0.00000 -0.00190 -0.00190 2.67964 R6 1.84171 0.00001 0.00000 0.00014 0.00014 1.84185 R7 2.57219 0.00005 0.00000 -0.00161 -0.00160 2.57058 R8 2.75902 -0.00004 0.00000 0.00151 0.00151 2.76054 R9 2.54199 0.00003 0.00000 -0.00038 -0.00038 2.54161 R10 2.45194 -0.00001 0.00000 -0.00082 -0.00084 2.45110 R11 2.61413 -0.00006 0.00000 0.00235 0.00235 2.61648 R12 2.50156 0.00005 0.00000 -0.00093 -0.00093 2.50063 R13 2.50660 -0.00006 0.00000 0.00071 0.00071 2.50730 R14 2.56670 -0.00008 0.00000 0.00164 0.00163 2.56833 R15 2.18659 -0.00009 0.00000 0.00077 0.00077 2.18736 R16 2.97136 0.00004 0.00000 -0.00134 -0.00134 2.97003 R17 2.93633 0.00001 0.00000 -0.00030 -0.00030 2.93604 R18 2.91726 0.00009 0.00000 -0.00181 -0.00181 2.91545 R19 2.90844 0.00003 0.00000 -0.00069 -0.00069 2.90775 R20 2.85794 0.00003 0.00000 -0.00082 -0.00082 2.85712 R21 2.06199 0.00000 0.00000 -0.00019 -0.00019 2.06180 R22 2.06022 -0.00000 0.00000 0.00014 0.00014 2.06036 R23 2.05524 -0.00001 0.00000 0.00013 0.00013 2.05537 R24 2.63723 0.00009 0.00000 -0.00205 -0.00205 2.63518 R25 2.64419 -0.00004 0.00000 0.00118 0.00118 2.64536 R26 2.05833 -0.00001 0.00000 0.00030 0.00030 2.05863 R27 2.06243 -0.00001 0.00000 0.00018 0.00018 2.06261 R28 2.06348 -0.00001 0.00000 0.00030 0.00030 2.06377 R29 2.61757 -0.00003 0.00000 0.00057 0.00057 2.61814 R30 2.63237 0.00003 0.00000 -0.00084 -0.00084 2.63153 R31 2.04320 -0.00000 0.00000 -0.00006 -0.00006 2.04315 R32 2.59422 0.00002 0.00000 0.00007 0.00010 2.59431 R33 2.78531 0.00005 0.00000 -0.00029 -0.00029 2.78502 R34 2.61645 0.00004 0.00000 -0.00074 -0.00074 2.61571 R35 2.04419 0.00000 0.00000 0.00005 0.00005 2.04425 R36 2.61507 -0.00007 0.00000 0.00160 0.00160 2.61667 R37 2.04515 0.00000 0.00000 0.00002 0.00002 2.04517 R38 2.03884 0.00000 0.00000 -0.00006 -0.00006 2.03878 R39 2.03736 0.00000 0.00000 -0.00074 -0.00074 2.03663 R40 2.65647 -0.00001 0.00000 0.00140 0.00140 2.65787 R41 2.65449 0.00005 0.00000 -0.00004 -0.00004 2.65445 R42 2.03957 -0.00000 0.00000 -0.00007 -0.00007 2.03950 R43 2.61843 -0.00005 0.00000 0.00059 0.00060 2.61903 R44 2.04570 0.00002 0.00000 -0.00050 -0.00050 2.04520 R45 2.62145 -0.00003 0.00000 0.00029 0.00029 2.62173 R46 2.04363 -0.00002 0.00000 -0.00010 -0.00010 2.04353 R47 2.65409 0.00003 0.00000 -0.00028 -0.00027 2.65382 R48 2.04598 0.00002 0.00000 -0.00059 -0.00059 2.04539 R49 2.65098 -0.00002 0.00000 -0.00006 -0.00006 2.65093 R50 2.04624 0.00002 0.00000 -0.00061 -0.00061 2.04563 R51 2.69835 0.00001 0.00000 -0.00068 -0.00068 2.69767 A1 1.55908 0.00000 0.00000 -0.00063 -0.00061 1.55847 A2 1.88865 0.00001 0.00000 -0.00109 -0.00109 1.88756 A3 2.10590 -0.00003 0.00000 0.00276 0.00273 2.10862 A4 1.90579 -0.00000 0.00000 0.00026 0.00025 1.90604 A5 2.27148 0.00003 0.00000 -0.00309 -0.00313 2.26836 A6 1.96537 0.00002 0.00000 0.00109 0.00108 1.96646 A7 1.79824 -0.00005 0.00000 0.00075 0.00076 1.79899 A8 1.79868 0.00003 0.00000 -0.00084 -0.00084 1.79784 A9 1.87133 -0.00001 0.00000 0.00148 0.00148 1.87281 A10 1.90250 -0.00002 0.00000 0.00258 0.00258 1.90508 A11 1.92514 0.00001 0.00000 0.00089 0.00089 1.92603 A12 1.92188 0.00001 0.00000 -0.00183 -0.00184 1.92004 A13 1.90856 -0.00001 0.00000 -0.00005 -0.00005 1.90851 A14 1.93346 0.00001 0.00000 -0.00292 -0.00293 1.93053 A15 1.94983 0.00001 0.00000 0.00058 0.00058 1.95042 A16 1.98274 -0.00000 0.00000 0.00030 0.00030 1.98304 A17 1.85326 0.00000 0.00000 -0.00083 -0.00083 1.85243 A18 1.92272 -0.00000 0.00000 0.00054 0.00054 1.92326 A19 1.88721 0.00000 0.00000 -0.00109 -0.00109 1.88612 A20 1.86222 -0.00001 0.00000 0.00034 0.00034 1.86256 A21 1.96100 0.00002 0.00000 -0.00040 -0.00041 1.96059 A22 1.88615 0.00001 0.00000 0.00038 0.00038 1.88653 A23 1.87171 -0.00002 0.00000 -0.00084 -0.00084 1.87088 A24 1.89773 -0.00003 0.00000 0.00321 0.00321 1.90094 A25 1.94475 0.00001 0.00000 -0.00209 -0.00209 1.94266 A26 1.90086 0.00001 0.00000 -0.00026 -0.00026 1.90060 A27 2.15153 -0.00003 0.00000 0.00073 0.00073 2.15227 A28 2.10919 0.00001 0.00000 0.00042 0.00042 2.10960 A29 2.02243 0.00002 0.00000 -0.00114 -0.00114 2.02128 A30 1.93471 -0.00002 0.00000 0.00190 0.00190 1.93661 A31 1.93255 0.00000 0.00000 -0.00026 -0.00026 1.93229 A32 1.91374 -0.00001 0.00000 0.00025 0.00025 1.91399 A33 1.89912 0.00001 0.00000 -0.00071 -0.00071 1.89841 A34 1.89487 0.00002 0.00000 -0.00103 -0.00103 1.89383 A35 1.88782 0.00000 0.00000 -0.00021 -0.00021 1.88761 A36 1.97696 0.00001 0.00000 -0.00081 -0.00083 1.97613 A37 2.10043 0.00004 0.00000 -0.00272 -0.00271 2.09771 A38 2.20512 -0.00005 0.00000 0.00355 0.00356 2.20868 A39 2.08507 0.00002 0.00000 -0.00074 -0.00074 2.08433 A40 2.03248 0.00001 0.00000 -0.00059 -0.00059 2.03190 A41 2.16564 -0.00003 0.00000 0.00132 0.00132 2.16696 A42 2.13613 -0.00000 0.00000 0.00017 0.00017 2.13629 A43 2.06516 -0.00004 0.00000 0.00249 0.00249 2.06765 A44 2.08187 0.00004 0.00000 -0.00266 -0.00266 2.07920 A45 1.99614 0.00001 0.00000 -0.00253 -0.00252 1.99362 A46 2.08290 0.00001 0.00000 -0.00127 -0.00132 2.08158 A47 2.20415 -0.00002 0.00000 0.00380 0.00375 2.20790 A48 2.04286 -0.00001 0.00000 0.00044 0.00044 2.04329 A49 2.11268 0.00002 0.00000 -0.00096 -0.00096 2.11172 A50 2.12765 -0.00000 0.00000 0.00052 0.00052 2.12817 A51 2.06389 -0.00001 0.00000 0.00093 0.00093 2.06483 A52 2.11843 0.00002 0.00000 -0.00100 -0.00100 2.11743 A53 2.10086 -0.00001 0.00000 0.00007 0.00007 2.10093 A54 1.92584 -0.00000 0.00000 0.00012 0.00012 1.92596 A55 2.14687 0.00003 0.00000 -0.00173 -0.00174 2.14512 A56 2.21047 -0.00002 0.00000 0.00164 0.00163 2.21209 A57 1.92717 -0.00004 0.00000 0.00279 0.00275 1.92992 A58 2.10139 0.00005 0.00000 -0.00602 -0.00613 2.09525 A59 2.25463 -0.00001 0.00000 0.00326 0.00314 2.25777 A60 2.06570 -0.00003 0.00000 0.00130 0.00130 2.06701 A61 2.08206 -0.00001 0.00000 0.00042 0.00042 2.08247 A62 2.13542 0.00004 0.00000 -0.00172 -0.00172 2.13371 A63 2.12159 -0.00004 0.00000 0.00437 0.00438 2.12597 A64 2.09427 0.00002 0.00000 -0.00152 -0.00152 2.09275 A65 2.06733 0.00002 0.00000 -0.00285 -0.00286 2.06446 A66 1.99621 0.00002 0.00000 -0.00029 -0.00029 1.99592 A67 2.12719 -0.00002 0.00000 0.00034 0.00034 2.12753 A68 2.15978 -0.00001 0.00000 -0.00004 -0.00004 2.15974 A69 2.11255 -0.00001 0.00000 0.00087 0.00084 2.11338 A70 2.10179 -0.00000 0.00000 0.00496 0.00492 2.10671 A71 2.06884 0.00001 0.00000 -0.00576 -0.00580 2.06303 A72 2.11236 -0.00003 0.00000 0.00242 0.00241 2.11476 A73 2.07910 0.00000 0.00000 -0.00076 -0.00076 2.07834 A74 2.09173 0.00003 0.00000 -0.00166 -0.00165 2.09007 A75 2.09272 0.00000 0.00000 0.00086 0.00085 2.09357 A76 2.09662 0.00000 0.00000 -0.00163 -0.00165 2.09497 A77 2.09384 -0.00001 0.00000 0.00080 0.00078 2.09462 A78 2.09272 0.00001 0.00000 -0.00029 -0.00030 2.09242 A79 2.09730 -0.00001 0.00000 -0.00019 -0.00019 2.09711 A80 2.09317 0.00000 0.00000 0.00048 0.00049 2.09365 A81 2.08870 0.00001 0.00000 -0.00099 -0.00099 2.08772 A82 2.09672 -0.00001 0.00000 0.00082 0.00082 2.09753 A83 2.09777 0.00000 0.00000 0.00017 0.00016 2.09793 A84 3.14127 0.00001 0.00000 -0.00002 -0.00002 3.14125 A85 3.14140 -0.00001 0.00000 -0.00285 -0.00285 3.13855 D1 0.00906 0.00000 0.00000 0.00592 0.00590 0.01496 D2 3.11352 0.00000 0.00000 0.00657 0.00656 3.12008 D3 -0.00531 -0.00001 0.00000 -0.00086 -0.00086 -0.00616 D4 3.13499 0.00000 0.00000 0.02197 0.02188 -3.12631 D5 -2.77657 -0.00001 0.00000 -0.00880 -0.00880 -2.78537 D6 -0.69649 -0.00001 0.00000 -0.00873 -0.00873 -0.70522 D7 1.42996 0.00000 0.00000 -0.01013 -0.01013 1.41983 D8 -3.14027 -0.00000 0.00000 0.00960 0.00964 -3.13064 D9 -0.00360 -0.00000 0.00000 -0.00326 -0.00327 -0.00687 D10 -1.00477 0.00000 0.00000 0.01506 0.01506 -0.98972 D11 1.08897 -0.00001 0.00000 0.01906 0.01905 1.10802 D12 3.13573 -0.00001 0.00000 0.01851 0.01851 -3.12895 D13 2.14290 -0.00000 0.00000 0.03093 0.03094 2.17384 D14 -2.04654 -0.00002 0.00000 0.03493 0.03493 -2.01161 D15 0.00022 -0.00001 0.00000 0.03439 0.03439 0.03461 D16 -0.00002 0.00000 0.00000 0.00502 0.00502 0.00500 D17 -3.13705 0.00001 0.00000 -0.00207 -0.00207 -3.13912 D18 3.13603 0.00001 0.00000 -0.00943 -0.00941 3.12662 D19 -0.00100 0.00001 0.00000 -0.01653 -0.01651 -0.01750 D20 -0.01016 -0.00000 0.00000 -0.00926 -0.00925 -0.01940 D21 -3.11196 -0.00000 0.00000 -0.00979 -0.00979 -3.12175 D22 0.00605 -0.00000 0.00000 0.00875 0.00874 0.01479 D23 -3.13492 -0.00000 0.00000 -0.00525 -0.00523 -3.14015 D24 0.00618 -0.00000 0.00000 0.00053 0.00053 0.00671 D25 -3.13857 0.00000 0.00000 0.00218 0.00218 -3.13639 D26 0.00354 -0.00000 0.00000 -0.00438 -0.00438 -0.00084 D27 3.14036 -0.00001 0.00000 0.00302 0.00304 -3.13978 D28 -0.00623 0.00000 0.00000 0.00238 0.00237 -0.00386 D29 3.13859 -0.00000 0.00000 0.00068 0.00068 3.13927 D30 -0.92213 -0.00001 0.00000 0.00136 0.00136 -0.92077 D31 1.26610 -0.00001 0.00000 0.00281 0.00281 1.26891 D32 -2.97582 -0.00002 0.00000 0.00286 0.00286 -2.97296 D33 -2.98970 0.00002 0.00000 -0.00159 -0.00159 -2.99128 D34 -0.80147 0.00002 0.00000 -0.00013 -0.00013 -0.80160 D35 1.23979 0.00001 0.00000 -0.00009 -0.00009 1.23971 D36 1.16519 0.00000 0.00000 0.00326 0.00326 1.16845 D37 -2.92976 0.00000 0.00000 0.00471 0.00471 -2.92505 D38 -0.88850 -0.00001 0.00000 0.00476 0.00476 -0.88374 D39 1.14026 0.00002 0.00000 -0.00382 -0.00382 1.13644 D40 -0.94675 0.00001 0.00000 -0.00618 -0.00618 -0.95293 D41 -3.04196 0.00001 0.00000 -0.00665 -0.00665 -3.04861 D42 -3.09461 0.00000 0.00000 -0.00156 -0.00156 -3.09617 D43 1.10157 -0.00001 0.00000 -0.00392 -0.00392 1.09765 D44 -0.99364 -0.00000 0.00000 -0.00439 -0.00439 -0.99803 D45 -0.98114 0.00000 0.00000 -0.00475 -0.00475 -0.98589 D46 -3.06814 -0.00000 0.00000 -0.00711 -0.00711 -3.07526 D47 1.11983 -0.00000 0.00000 -0.00759 -0.00758 1.11225 D48 -3.10449 0.00000 0.00000 -0.00213 -0.00213 -3.10662 D49 0.04702 0.00000 0.00000 -0.00326 -0.00326 0.04376 D50 1.12485 0.00001 0.00000 -0.00444 -0.00444 1.12042 D51 -2.00683 0.00001 0.00000 -0.00556 -0.00556 -2.01239 D52 -0.99646 -0.00001 0.00000 -0.00023 -0.00023 -0.99669 D53 2.15504 -0.00001 0.00000 -0.00136 -0.00136 2.15368 D54 1.12787 -0.00000 0.00000 -0.00685 -0.00685 1.12102 D55 -0.98167 -0.00000 0.00000 -0.00705 -0.00705 -0.98872 D56 -3.06345 0.00000 0.00000 -0.00678 -0.00678 -3.07023 D57 -1.09317 0.00000 0.00000 -0.00812 -0.00812 -1.10129 D58 3.08048 0.00000 0.00000 -0.00832 -0.00832 3.07216 D59 0.99870 0.00000 0.00000 -0.00805 -0.00805 0.99065 D60 -3.12212 0.00001 0.00000 -0.00820 -0.00820 -3.13032 D61 1.05153 0.00001 0.00000 -0.00840 -0.00840 1.04313 D62 -1.03026 0.00001 0.00000 -0.00812 -0.00812 -1.03838 D63 1.92191 -0.00000 0.00000 0.00527 0.00527 1.92718 D64 -1.26203 -0.00001 0.00000 0.00589 0.00589 -1.25614 D65 -2.15865 0.00000 0.00000 0.00673 0.00672 -2.15193 D66 0.94059 -0.00000 0.00000 0.00734 0.00735 0.94794 D67 -0.11411 0.00000 0.00000 0.00591 0.00590 -0.10821 D68 2.98512 -0.00000 0.00000 0.00652 0.00653 2.99165 D69 0.00658 0.00000 0.00000 -0.00270 -0.00270 0.00388 D70 -3.13549 0.00000 0.00000 -0.00233 -0.00233 -3.13782 D71 3.13871 0.00000 0.00000 -0.00162 -0.00162 3.13710 D72 -0.00335 0.00000 0.00000 -0.00125 -0.00125 -0.00460 D73 3.13552 -0.00000 0.00000 0.00224 0.00224 3.13776 D74 0.00311 -0.00000 0.00000 0.00260 0.00260 0.00571 D75 0.00314 -0.00000 0.00000 0.00118 0.00118 0.00432 D76 -3.12927 -0.00001 0.00000 0.00155 0.00155 -3.12772 D77 -3.14048 -0.00000 0.00000 0.00104 0.00104 -3.13944 D78 0.00154 -0.00000 0.00000 0.00056 0.00056 0.00210 D79 0.00158 -0.00000 0.00000 0.00068 0.00068 0.00226 D80 -3.13959 -0.00000 0.00000 0.00020 0.00020 -3.13939 D81 -0.00124 0.00000 0.00000 -0.00058 -0.00058 -0.00182 D82 -3.14028 0.00000 0.00000 -0.00023 -0.00023 -3.14051 D83 3.13109 0.00000 0.00000 -0.00093 -0.00093 3.13017 D84 -0.00795 0.00000 0.00000 -0.00057 -0.00057 -0.00853 D85 0.00095 0.00001 0.00000 -0.00405 -0.00404 -0.00309 D86 -3.13920 -0.00001 0.00000 -0.02945 -0.02949 3.11449 D87 -3.14131 0.00000 0.00000 0.01109 0.01111 -3.13020 D88 0.00172 -0.00001 0.00000 -0.01431 -0.01434 -0.01261 D89 -3.07062 -0.00001 0.00000 -0.28566 -0.28564 2.92692 D90 0.07184 -0.00001 0.00000 -0.28759 -0.28758 -0.21573 D91 0.07167 -0.00001 0.00000 -0.30148 -0.30149 -0.22982 D92 -3.06905 -0.00001 0.00000 -0.30341 -0.30342 2.91071 D93 -3.14143 0.00000 0.00000 0.00020 0.00020 -3.14123 D94 0.00058 -0.00000 0.00000 0.00001 0.00002 0.00060 D95 -0.00027 -0.00000 0.00000 0.00068 0.00068 0.00042 D96 -3.14144 -0.00000 0.00000 0.00050 0.00050 -3.14094 D97 3.14128 -0.00000 0.00000 -0.00024 -0.00024 3.14104 D98 -0.00073 -0.00000 0.00000 -0.00005 -0.00005 -0.00079 D99 -0.00283 0.00000 0.00000 -0.00059 -0.00059 -0.00342 D100 3.13834 0.00000 0.00000 -0.00040 -0.00040 3.13793 D101 -3.13811 -0.00000 0.00000 -0.01592 -0.01591 3.12917 D102 0.00832 -0.00000 0.00000 -0.03275 -0.03278 -0.02446 D103 0.00263 -0.00000 0.00000 -0.01402 -0.01401 -0.01138 D104 -3.13412 -0.00000 0.00000 -0.03085 -0.03088 3.11818 D105 3.13880 0.00000 0.00000 0.01338 0.01337 -3.13102 D106 -0.00191 -0.00000 0.00000 0.00851 0.00850 0.00659 D107 -0.00195 0.00000 0.00000 0.01151 0.01150 0.00954 D108 3.14052 -0.00000 0.00000 0.00663 0.00663 -3.13603 D109 -0.00151 0.00000 0.00000 0.00740 0.00741 0.00590 D110 -3.14070 -0.00000 0.00000 -0.00216 -0.00213 3.14036 D111 3.13533 0.00000 0.00000 0.02394 0.02390 -3.12395 D112 -0.00385 0.00000 0.00000 0.01438 0.01435 0.01051 D113 0.00017 -0.00000 0.00000 -0.00242 -0.00242 -0.00226 D114 -3.14046 -0.00000 0.00000 -0.00462 -0.00462 3.13810 D115 3.14087 0.00000 0.00000 0.00249 0.00248 -3.13984 D116 0.00024 0.00000 0.00000 0.00029 0.00028 0.00052 D117 -0.00033 0.00000 0.00000 0.00199 0.00199 0.00166 D118 3.14130 0.00000 0.00000 -0.00140 -0.00141 3.13989 D119 3.13886 0.00000 0.00000 0.01153 0.01153 -3.13280 D120 -0.00270 0.00000 0.00000 0.00813 0.00813 0.00543 D121 0.00100 -0.00000 0.00000 -0.00446 -0.00446 -0.00346 D122 -3.14063 -0.00000 0.00000 -0.00106 -0.00106 3.14149 D123 -3.14156 -0.00000 0.00000 -0.00226 -0.00227 3.13936 D124 -0.00000 -0.00000 0.00000 0.00114 0.00113 0.00113 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 1.109372 0.001800 NO RMS Displacement 0.165187 0.001200 NO Predicted change in Energy=-4.265666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747019 -1.784382 2.500898 2 9 0 -3.568776 -1.200250 1.722177 3 9 0 -7.071850 -1.150880 -1.399327 4 8 0 -0.926963 0.333592 -1.303361 5 7 0 -2.137119 2.062236 0.762957 6 7 0 1.560652 -1.013602 0.189278 7 7 0 -1.837287 2.810870 -0.332510 8 7 0 -3.422949 3.833700 0.900857 9 7 0 8.729255 0.891833 -1.608980 10 6 0 -1.590305 -0.197580 -0.168213 11 6 0 -0.890177 -1.558886 0.187896 12 6 0 -1.450300 0.798079 1.016268 13 6 0 -3.077384 -0.455822 -0.487746 14 6 0 -0.817454 -2.498066 -1.028775 15 6 0 0.481611 -1.392274 0.801368 16 6 0 -3.989493 -0.939266 0.449756 17 6 0 -3.588166 -0.219682 -1.769528 18 6 0 2.664928 -0.983185 1.023975 19 6 0 -5.326857 -1.181408 0.180823 20 6 0 -4.923337 -0.445905 -2.094066 21 6 0 -3.080955 2.692413 1.484744 22 6 0 2.406375 -1.372998 2.314678 23 6 0 -5.767344 -0.923908 -1.105878 24 6 0 3.969976 -0.570627 0.477502 25 6 0 -2.636477 3.858095 -0.207303 26 6 0 5.062975 -0.274760 1.311774 27 6 0 4.145806 -0.465815 -0.912176 28 6 0 6.287956 0.097757 0.781251 29 6 0 5.366445 -0.091858 -1.455285 30 6 0 6.449992 0.191416 -0.610561 31 6 0 7.709031 0.576692 -1.162166 32 1 0 -1.516847 -2.033330 0.944595 33 1 0 -0.393133 1.012903 1.174359 34 1 0 -1.866363 0.383987 1.931916 35 1 0 -0.190895 -2.073184 -1.812133 36 1 0 -1.813642 -2.680201 -1.435927 37 1 0 -0.392431 -3.457823 -0.727267 38 1 0 -1.110599 1.290007 -1.342386 39 1 0 -2.914994 0.143344 -2.533739 40 1 0 -5.990641 -1.555387 0.948778 41 1 0 -5.299477 -0.258199 -3.091342 42 1 0 -3.480644 2.292363 2.403538 43 1 0 3.081477 -1.461961 3.150047 44 1 0 -2.648430 4.656421 -0.933479 45 1 0 4.964937 -0.321785 2.388574 46 1 0 3.312439 -0.685269 -1.565434 47 1 0 7.117388 0.322792 1.439227 48 1 0 5.484630 -0.019392 -2.528872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424218 0.000000 3 F 8.760582 4.692307 0.000000 4 O 4.664806 4.299503 6.322382 0.000000 5 N 5.112256 3.689655 6.273050 2.953364 0.000000 6 N 2.568986 5.356832 8.778531 3.198614 4.843903 7 N 5.985248 4.827927 6.650880 2.812143 1.360294 8 N 7.177159 5.102596 6.591765 4.831074 2.193276 9 N 9.368528 12.911816 15.933975 9.677167 11.183649 10 C 3.886538 2.914321 5.698399 1.418002 2.504566 11 C 2.842752 3.107657 6.395219 2.409704 3.872736 12 C 3.701546 2.996593 6.421477 2.422872 1.460814 13 C 5.032209 2.383149 4.155700 2.431608 2.964620 14 C 3.926259 4.101443 6.408564 2.847047 5.074266 15 C 1.764254 4.158173 7.871220 3.064731 4.335073 16 C 5.230292 1.365346 3.600668 3.751357 3.540960 17 C 6.283205 3.626829 3.624946 2.757794 3.704884 18 C 2.549822 6.276437 10.035206 4.477954 5.692308 19 C 6.529801 2.338156 2.354316 4.884373 4.586342 20 C 7.420118 4.119172 2.365536 4.147751 4.713423 21 C 5.977261 3.930289 6.246280 4.239959 1.344964 22 C 1.719703 6.006940 10.182334 5.207091 5.903559 23 C 7.495744 3.592765 1.356232 5.004958 5.058471 24 C 3.994344 7.666709 11.215218 5.288582 6.656581 25 C 7.114769 5.493535 6.795829 4.067665 2.101398 26 C 4.724452 8.690920 12.464816 6.564174 7.589737 27 C 4.993940 8.184985 11.249108 5.150248 6.976550 28 C 6.099312 9.986257 13.594059 7.513739 8.651092 29 C 6.313091 9.547930 12.483423 6.309601 8.115675 30 C 6.790350 10.380468 13.611176 7.410778 8.895223 31 C 8.213545 11.775648 14.883386 8.640568 10.141973 32 H 2.758468 2.347141 6.093500 3.317166 4.146250 33 H 3.299160 3.909330 7.477371 2.624030 2.076497 34 H 3.443158 2.334954 6.367895 3.369277 2.063078 35 H 4.423270 4.966229 6.954753 2.567725 5.246005 36 H 4.781011 3.904404 5.476213 3.144317 5.237407 37 H 3.810485 4.602780 7.098471 3.872007 5.977938 38 H 5.260555 4.651404 6.441870 0.974666 2.466282 39 H 6.517211 4.510598 4.499039 2.345697 3.892999 40 H 6.917917 2.567040 2.616532 5.855016 5.288795 41 H 8.376306 5.201226 2.607892 4.760880 5.499141 42 H 5.873880 3.559546 6.262146 4.909091 2.132961 43 H 2.444390 6.806847 11.130302 6.254953 6.734382 44 H 8.050339 6.496163 7.314944 4.667666 3.141517 45 H 4.465718 8.604653 12.645942 6.983866 7.665859 46 H 4.931985 7.643606 10.396049 4.367984 6.532065 47 H 6.793300 10.797861 14.545225 8.499028 9.440810 48 H 7.131530 10.071246 12.657856 6.537201 8.559227 6 7 8 9 10 6 N 0.000000 7 N 5.142455 0.000000 8 N 6.988488 2.254262 0.000000 9 N 7.632384 10.814985 12.752644 0.000000 10 C 3.274481 3.023040 4.555515 10.476448 0.000000 11 C 2.510757 4.501401 6.000269 10.088025 1.571670 12 C 3.609978 2.453628 3.622107 10.513042 1.553684 13 C 4.720261 3.497602 4.521906 11.936083 1.542788 14 C 3.056578 5.450656 7.113603 10.147300 2.574898 15 C 1.297064 4.932483 6.524285 8.891037 2.580740 16 C 5.556752 4.394024 4.827594 13.013757 2.586133 17 C 5.565749 3.783496 4.856764 12.368513 2.560498 18 C 1.384582 6.041924 7.764006 6.871987 4.488373 19 C 6.889559 5.327184 5.412451 14.320475 3.879634 20 C 6.897684 4.820100 5.434679 13.726548 3.857418 21 C 6.079252 2.205256 1.326808 12.340757 3.647789 22 C 2.315543 6.520815 7.942897 7.778390 4.849722 23 C 7.442110 5.476496 5.670803 14.618530 4.342168 24 C 2.466605 6.768675 8.615839 5.398419 5.610066 25 C 6.442562 1.323276 1.359100 11.829762 4.188616 26 C 3.751286 7.735529 9.437118 4.830461 6.816337 27 C 2.862916 6.846173 8.891511 4.830813 5.790371 28 C 4.892132 8.638346 10.405443 3.507664 7.940762 29 C 4.247147 7.847306 9.910341 3.507101 7.075599 30 C 5.098769 8.695852 10.631349 2.585047 8.061846 31 C 6.492919 9.839313 11.780711 1.157503 9.384300 32 H 3.328866 5.019956 6.169050 10.957186 2.147956 33 H 2.982345 2.754800 4.148673 9.538322 2.168176 34 H 4.090780 3.319372 3.922570 11.183156 2.196581 35 H 2.862914 5.362264 7.259322 9.402216 2.859844 36 H 4.099354 5.600889 7.105022 11.132927 2.796495 37 H 3.260184 6.445150 8.062328 10.144066 3.518043 38 H 3.845542 1.964930 4.104811 9.851515 1.954921 39 H 5.365143 3.622507 5.066873 11.704869 2.732535 40 H 7.608705 6.160864 5.969723 15.139562 4.738592 41 H 7.641628 5.386752 6.016864 14.153632 4.722956 42 H 6.422385 3.233486 2.153392 12.928396 4.048098 43 H 3.358584 7.387796 8.683918 7.751521 5.868138 44 H 7.150253 2.103609 2.154423 12.003338 5.026588 45 H 4.111529 7.967941 9.478291 5.623469 7.037314 46 H 2.501114 6.345295 8.477566 5.641901 5.121227 47 H 5.850268 9.461278 11.122725 3.494781 8.870094 48 H 4.875899 8.151372 10.293412 3.493440 7.460507 11 12 13 14 15 11 C 0.000000 12 C 2.560317 0.000000 13 C 2.541086 2.545925 0.000000 14 C 1.538713 3.930302 3.093664 0.000000 15 C 1.511923 2.928500 3.899386 2.501953 0.000000 16 C 3.171477 3.128387 1.394479 3.831155 4.507730 17 C 3.592231 3.656087 1.399866 3.662867 4.954550 18 C 3.697192 4.484202 5.961339 4.316900 2.232438 19 C 4.452715 4.432159 2.456336 4.850921 5.845327 20 C 4.765759 4.825314 2.447019 4.712163 6.204241 21 C 4.955287 2.543031 3.715120 6.195344 5.462925 22 C 3.927469 4.612308 6.226268 4.778863 2.448509 23 C 5.085647 5.109365 2.799477 5.194741 6.550297 24 C 4.968059 5.616318 7.114083 5.376186 3.598428 25 C 5.705210 3.502547 4.345449 6.662165 6.189205 26 C 6.192907 6.607651 8.338855 6.708256 4.743231 27 C 5.269353 6.052498 7.235656 5.364474 4.149805 28 C 7.390678 7.773435 9.467122 7.778261 5.994517 29 C 6.633064 7.305380 8.506871 6.649237 5.535807 30 C 7.588093 8.088833 9.550125 7.760411 6.334286 31 C 8.962686 9.417427 10.856689 9.064925 7.743894 32 H 1.091057 2.833098 2.641100 2.144602 2.103640 33 H 2.798975 1.090295 3.482090 4.166623 2.586344 34 H 2.787347 1.087654 2.833128 4.262879 3.153764 35 H 2.180278 4.222571 3.563941 1.089380 2.783215 36 H 2.178747 4.271266 2.728361 1.091484 3.454335 37 H 2.165926 4.719291 4.034644 1.092101 2.714252 38 H 3.241379 2.433236 2.765244 3.812320 3.784897 39 H 3.795362 3.895711 2.138097 3.693459 5.001799 40 H 5.156907 5.114494 3.429243 5.617938 6.475985 41 H 5.646868 5.727508 3.428624 5.418461 7.061183 42 H 5.143123 2.877446 4.009323 6.466960 5.642957 43 H 4.955579 5.495252 7.223394 5.808418 3.504347 44 H 6.555835 4.485959 5.149535 7.385678 7.028055 45 H 6.376187 6.655268 8.542255 7.060490 4.874975 46 H 4.636739 5.616867 6.484127 4.542053 3.757019 47 H 8.320314 8.591278 10.404463 8.775533 6.883447 48 H 7.098523 7.831317 8.812761 6.936164 6.164860 16 17 18 19 20 16 C 0.000000 17 C 2.367295 0.000000 18 C 6.679295 6.891138 0.000000 19 C 1.385460 2.784211 8.038583 0.000000 20 C 2.754359 1.392545 8.221472 2.424647 0.000000 21 C 3.884036 4.396345 6.836483 4.663773 5.104046 22 C 6.676316 7.344753 1.372850 8.024520 8.603557 23 C 2.362411 2.384362 8.697298 1.384173 1.384684 24 C 7.968050 7.892897 1.473767 9.321598 9.258484 25 C 5.027628 4.469287 7.284156 5.725852 5.226281 26 C 9.117665 9.183665 2.517007 10.490456 10.552509 27 C 8.262088 7.785240 2.491857 9.562325 9.145852 28 C 10.334954 10.205147 3.788626 11.700456 11.586893 29 C 9.585451 8.961035 3.773511 10.872473 10.315668 30 C 10.553936 10.113200 4.286969 11.882975 11.487365 31 C 11.905960 11.341506 5.714491 13.222289 12.707905 32 H 2.748786 3.866025 4.312348 3.978102 4.832965 33 H 4.155697 4.515969 3.654958 5.490332 5.773514 34 H 2.907831 4.126707 4.819348 4.182321 5.122727 35 H 4.564127 3.870237 4.169811 5.580792 5.012337 36 H 3.364667 3.051947 5.384103 4.147643 3.885284 37 H 4.546138 4.667396 4.305591 5.509561 5.609714 38 H 4.058258 2.932567 5.002166 5.119071 4.256217 39 H 3.350796 1.081188 6.712818 3.865346 2.138683 40 H 2.152491 3.865900 8.674787 1.081769 3.410130 41 H 3.836572 2.162698 8.994064 3.400019 1.082255 42 H 3.810462 4.872003 7.099328 4.518413 5.459663 43 H 7.587055 8.380311 2.218766 8.921607 9.623415 44 H 5.918065 5.035719 7.991780 6.518887 5.705777 45 H 9.182708 9.510826 2.754928 10.560973 10.857598 46 H 7.579163 6.919305 2.685714 8.827967 8.256194 47 H 11.222061 11.189248 4.658585 12.597834 12.571957 48 H 9.973836 9.106720 4.637061 11.206292 10.425773 21 22 23 24 25 21 C 0.000000 22 C 6.879473 0.000000 23 C 5.196709 8.871954 0.000000 24 C 7.834386 2.542413 9.871540 0.000000 25 C 2.102236 7.691233 5.785959 7.982967 0.000000 26 C 8.669350 3.044579 11.115855 1.406483 8.869590 27 C 8.242919 3.776398 9.925619 1.404673 8.074181 28 C 9.746981 4.425063 12.244808 2.431467 9.734622 29 C 9.367737 4.961446 11.170302 2.432079 9.011456 30 C 10.073938 5.230224 12.278134 2.813373 9.806684 31 C 11.309563 6.633845 13.559781 4.240918 10.895361 32 H 5.007080 4.207712 4.847884 5.697623 6.106499 33 H 3.184569 3.850986 6.150842 4.693602 3.877718 34 H 2.646512 4.635709 5.114336 6.090112 4.151958 35 H 6.475551 4.926118 5.737283 4.981260 6.613351 36 H 6.245109 5.795202 4.338808 6.446841 6.703424 37 H 7.067288 4.629605 5.954306 5.368236 7.669990 38 H 3.720445 5.730167 5.161650 5.708432 3.195589 39 H 4.761671 7.356862 3.363586 7.548520 4.391953 40 H 5.176614 8.509337 2.161074 10.020267 6.472459 41 H 5.879500 9.478818 2.145725 9.937657 5.687981 42 H 1.078876 6.935399 5.281042 8.210851 3.159213 43 H 7.616273 1.077737 9.833820 2.954048 8.501163 44 H 3.145188 8.512077 6.395109 8.550801 1.079259 45 H 8.639368 2.767083 11.302903 2.168886 9.054914 46 H 7.847790 4.043413 9.094537 2.149205 7.607646 47 H 10.470118 5.082888 13.192730 3.410178 10.504632 48 H 9.840338 5.896429 11.377609 3.411205 9.293921 26 27 28 29 30 26 C 0.000000 27 C 2.413226 0.000000 28 C 1.385930 2.788211 0.000000 29 C 2.789653 1.387361 2.426362 0.000000 30 C 2.415887 2.414994 1.404340 1.402810 0.000000 31 C 3.721151 3.721007 2.454731 2.453688 1.427545 32 H 6.820663 6.162007 8.092167 7.543769 8.416562 33 H 5.607679 5.209818 6.754922 6.427150 7.119630 34 H 6.988151 6.705013 8.240077 8.000817 8.698450 35 H 6.371520 4.711744 7.308498 5.910755 7.118536 36 H 7.786133 6.379094 8.846967 7.632401 8.787210 37 H 6.637095 5.438923 7.716563 6.710021 7.755598 38 H 6.899716 5.558578 7.789089 6.623775 7.674959 39 H 8.866272 7.270175 9.781898 8.354677 9.560538 40 H 11.133471 10.363294 12.390516 11.700634 12.659075 41 H 11.259135 9.695630 12.222614 10.791953 12.016923 42 H 8.987518 8.761520 10.142665 9.942133 10.588498 43 H 2.952122 4.315872 4.280820 5.320464 5.312506 44 H 9.424620 8.508783 10.177460 9.330415 10.140109 45 H 1.082276 3.403920 2.123648 3.871605 3.385790 46 H 3.392819 1.081390 3.869595 2.140844 3.394789 47 H 2.143344 3.870568 1.082372 3.408216 2.159702 48 H 3.872153 2.146031 3.408221 1.082500 2.157841 31 32 33 34 35 31 C 0.000000 32 H 9.816694 0.000000 33 H 8.443618 3.255006 0.000000 34 H 10.064723 2.634462 1.771958 0.000000 35 H 8.357819 3.059294 4.299298 4.781504 0.000000 36 H 10.067949 2.484635 4.740301 4.553504 1.772938 37 H 9.060912 2.467511 4.858350 4.899310 1.770529 38 H 8.850264 4.054613 2.631643 3.480388 3.518177 39 H 10.720957 4.334920 4.567922 4.593432 3.585307 40 H 14.024366 4.499253 6.162718 4.662338 6.444206 41 H 13.177255 5.809317 6.624509 6.118153 5.570292 42 H 11.868723 4.969571 3.560986 2.543664 6.903066 43 H 6.645716 5.131770 4.701192 5.419639 5.975386 44 H 11.134337 7.039916 4.775413 5.203442 7.217969 45 H 4.576578 6.857696 5.653727 6.882828 6.877205 46 H 4.591862 5.607095 4.911366 6.339933 3.776310 47 H 2.679880 8.963592 7.546809 8.997459 8.350032 48 H 2.677902 8.071034 7.023364 8.608045 6.078105 36 37 38 39 40 36 H 0.000000 37 H 1.768258 0.000000 38 H 4.033060 4.841077 0.000000 39 H 3.223442 4.753427 2.447448 0.000000 40 H 4.939569 6.145596 6.095942 4.947041 0.000000 41 H 4.556044 6.317084 4.796091 2.481515 4.299183 42 H 6.499753 7.239036 4.544642 5.414329 4.818879 43 H 6.817437 5.575398 6.732665 8.416656 9.335825 44 H 7.401037 8.424547 3.723556 4.795806 7.300673 45 H 8.132532 6.945832 7.309588 9.302625 11.118429 46 H 5.502112 4.702726 4.849199 6.356504 9.676035 47 H 9.851283 8.682403 8.739144 10.791912 13.250981 48 H 7.844693 7.043325 6.827835 8.401202 12.088638 41 42 43 44 45 41 H 0.000000 42 H 6.325128 0.000000 43 H 10.518762 7.596950 0.000000 44 H 5.986478 4.173372 9.324248 0.000000 45 H 11.635795 8.840918 2.329649 9.684107 0.000000 46 H 8.756477 8.412194 4.784595 8.029008 4.300820 47 H 13.230349 10.822540 4.732951 10.944462 2.439217 48 H 10.801406 10.490425 6.332950 9.516048 4.954068 46 47 48 46 H 0.000000 47 H 4.951950 0.000000 48 H 2.467797 4.304509 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): 0.2695325 0.0614474 0.0587521 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 3072.0720992303 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.06D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.97D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-97453.chk" B after Tr= 0.001202 -0.007443 0.001702 Rot= 0.999982 -0.005975 -0.000461 0.000797 Ang= -0.69 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= 41693952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3566. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2326 1865. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3566. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2587 205. Error on total polarization charges = 0.02222 SCF Done: E(RB3LYP) = -1795.82529160 A.U. after 17 cycles NFock= 17 Conv=0.19D-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 -0.000859443 0.000317526 -0.000758256 2 9 -0.000274180 0.000052044 -0.000134174 3 9 -0.000390129 -0.000089366 -0.000061689 4 8 0.000311107 0.000156525 -0.000232866 5 7 0.000312805 -0.000287634 0.000952549 6 7 0.000515740 0.000334502 -0.000218841 7 7 0.000492280 -0.000161575 -0.000592008 8 7 0.000759957 -0.000230751 -0.000143812 9 7 -0.000910213 -0.000417493 0.000395974 10 6 -0.000097326 -0.000028085 0.000761963 11 6 0.000122055 -0.000141763 -0.000360627 12 6 -0.000013473 0.000489381 -0.000195882 13 6 -0.000325794 0.000130974 -0.001319322 14 6 0.000078804 -0.000292732 -0.000376226 15 6 0.000150310 -0.000596937 0.001058516 16 6 -0.000369385 -0.000253758 0.000828701 17 6 0.000071454 -0.000041735 0.000138346 18 6 -0.001290226 -0.000080618 -0.000043633 19 6 0.000076909 -0.000129554 0.000326218 20 6 -0.000627561 -0.000266181 0.000200836 21 6 -0.000718398 -0.000098113 -0.000575808 22 6 0.001169877 0.000144223 0.000285531 23 6 0.000996402 0.000439167 -0.000458558 24 6 0.001191165 0.000309131 0.000219565 25 6 -0.000795019 0.000235100 0.000591748 26 6 -0.000178253 -0.000226824 0.000055872 27 6 -0.000229877 -0.000053846 -0.000447371 28 6 -0.000255992 -0.000028791 -0.000335002 29 6 -0.000248627 -0.000076613 0.000418154 30 6 -0.000310354 -0.000185737 0.000186884 31 6 0.001179904 0.000614031 -0.000450878 32 1 0.000168550 -0.000035307 0.000110525 33 1 0.000019958 -0.000072213 -0.000268531 34 1 0.000071125 0.000174557 -0.000006518 35 1 -0.000013508 0.000072953 0.000150047 36 1 0.000022715 0.000029223 0.000010371 37 1 -0.000112028 0.000071239 0.000020536 38 1 0.000090569 0.000044549 -0.000013411 39 1 0.000238587 0.000060543 0.000205046 40 1 -0.000031670 0.000003771 -0.000036193 41 1 -0.000074774 -0.000019668 0.000013091 42 1 -0.000040290 0.000226677 0.000108202 43 1 0.000932815 0.000221599 -0.000086479 44 1 0.000000619 0.000015248 0.000010424 45 1 -0.000949595 -0.000406354 0.000334275 46 1 -0.000102381 0.000013935 -0.000097923 47 1 0.000237416 0.000089994 0.000054523 48 1 0.000007373 -0.000025246 -0.000223894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319322 RMS 0.000420845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001825241 RMS 0.000320949 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 16 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04599 0.00066 0.00244 0.00342 0.00594 Eigenvalues --- 0.00730 0.00881 0.01125 0.01298 0.01493 Eigenvalues --- 0.01592 0.01696 0.01758 0.01922 0.02035 Eigenvalues --- 0.02050 0.02111 0.02116 0.02140 0.02151 Eigenvalues --- 0.02155 0.02161 0.02165 0.02184 0.02194 Eigenvalues --- 0.02228 0.02240 0.02278 0.02285 0.02298 Eigenvalues --- 0.02364 0.02468 0.02489 0.02511 0.02932 Eigenvalues --- 0.03632 0.04669 0.04805 0.05094 0.05173 Eigenvalues --- 0.05433 0.05495 0.05624 0.05787 0.06115 Eigenvalues --- 0.07318 0.07732 0.08868 0.09501 0.13203 Eigenvalues --- 0.14772 0.15372 0.15572 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16020 0.16063 0.16459 0.16619 0.17075 Eigenvalues --- 0.17552 0.18638 0.19050 0.20477 0.22020 Eigenvalues --- 0.22407 0.22483 0.22760 0.23729 0.23972 Eigenvalues --- 0.24098 0.24536 0.24850 0.24916 0.24995 Eigenvalues --- 0.25099 0.25339 0.25641 0.25782 0.26692 Eigenvalues --- 0.26900 0.27261 0.28390 0.28579 0.29746 Eigenvalues --- 0.31058 0.31626 0.32800 0.33891 0.34591 Eigenvalues --- 0.34752 0.34778 0.34852 0.35033 0.35289 Eigenvalues --- 0.35559 0.35633 0.35655 0.35695 0.35745 Eigenvalues --- 0.35790 0.35854 0.36089 0.36160 0.36478 Eigenvalues --- 0.36829 0.38703 0.39579 0.41026 0.41714 Eigenvalues --- 0.42295 0.42741 0.43881 0.45060 0.45271 Eigenvalues --- 0.45719 0.46619 0.47113 0.47359 0.47543 Eigenvalues --- 0.47718 0.48110 0.48825 0.49920 0.50979 Eigenvalues --- 0.51530 0.53254 0.54159 0.56291 0.61435 Eigenvalues --- 0.64979 0.89398 1.30727 RFO step: Lambda=-4.59864276D-02 EMin=-4.59863829D-02 I= 1 Eig= -4.60D-02 Dot1= 2.77D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.77D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.37D-06. Quartic linear search produced a step of -0.83675. Iteration 1 RMS(Cart)= 0.10630576 RMS(Int)= 0.00646725 Iteration 2 RMS(Cart)= 0.01933774 RMS(Int)= 0.00041720 Iteration 3 RMS(Cart)= 0.00024271 RMS(Int)= 0.00039788 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00039788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33396 -0.00033 -0.00267 0.00088 -0.00180 3.33216 R2 3.24977 0.00084 0.00252 0.00459 0.00699 3.25675 R3 2.58013 -0.00022 -0.00080 -0.00201 -0.00281 2.57732 R4 2.56291 0.00040 0.00119 -0.00204 -0.00085 2.56206 R5 2.67964 0.00046 0.00159 0.00285 0.00444 2.68407 R6 1.84185 0.00003 -0.00012 -0.00239 -0.00251 1.83934 R7 2.57058 0.00043 0.00134 0.00602 0.00761 2.57820 R8 2.76054 -0.00033 -0.00127 -0.02231 -0.02358 2.73696 R9 2.54161 0.00017 0.00032 0.00958 0.00988 2.55149 R10 2.45110 0.00013 0.00071 0.01080 0.01161 2.46271 R11 2.61648 -0.00067 -0.00196 0.00316 0.00129 2.61777 R12 2.50063 0.00043 0.00078 0.00035 0.00123 2.50186 R13 2.50730 -0.00042 -0.00059 -0.00806 -0.00882 2.49848 R14 2.56833 -0.00061 -0.00137 0.00144 -0.00010 2.56823 R15 2.18736 -0.00107 -0.00064 0.00705 0.00641 2.19377 R16 2.97003 0.00043 0.00112 0.01196 0.01308 2.98311 R17 2.93604 0.00011 0.00025 0.01393 0.01418 2.95021 R18 2.91545 0.00077 0.00151 0.00658 0.00810 2.92354 R19 2.90775 0.00023 0.00058 0.00762 0.00820 2.91594 R20 2.85712 0.00018 0.00069 -0.00378 -0.00310 2.85402 R21 2.06180 -0.00001 0.00016 -0.00819 -0.00804 2.05376 R22 2.06036 -0.00003 -0.00012 -0.00157 -0.00168 2.05868 R23 2.05537 -0.00010 -0.00011 -0.00182 -0.00193 2.05344 R24 2.63518 0.00087 0.00171 -0.00286 -0.00114 2.63404 R25 2.64536 -0.00031 -0.00098 0.00656 0.00557 2.65094 R26 2.05863 -0.00009 -0.00025 0.00209 0.00185 2.06048 R27 2.06261 -0.00003 -0.00015 -0.00289 -0.00304 2.05957 R28 2.06377 -0.00010 -0.00025 0.00024 -0.00001 2.06376 R29 2.61814 -0.00017 -0.00048 -0.00454 -0.00501 2.61313 R30 2.63153 0.00023 0.00071 -0.00151 -0.00081 2.63072 R31 2.04315 0.00002 0.00005 -0.00449 -0.00444 2.03871 R32 2.59431 -0.00059 -0.00008 -0.00254 -0.00265 2.59166 R33 2.78502 -0.00066 0.00024 0.00002 0.00027 2.78528 R34 2.61571 0.00022 0.00062 0.00445 0.00507 2.62078 R35 2.04425 -0.00001 -0.00004 0.00100 0.00096 2.04520 R36 2.61667 -0.00056 -0.00134 0.00281 0.00146 2.61813 R37 2.04517 0.00001 -0.00002 0.00141 0.00140 2.04656 R38 2.03878 0.00002 0.00005 -0.00344 -0.00340 2.03538 R39 2.03663 0.00050 0.00062 0.00310 0.00372 2.04035 R40 2.65787 -0.00115 -0.00117 -0.00875 -0.00992 2.64794 R41 2.65445 0.00005 0.00004 0.00078 0.00082 2.65527 R42 2.03950 0.00000 0.00006 -0.00282 -0.00277 2.03674 R43 2.61903 -0.00002 -0.00050 0.00742 0.00692 2.62594 R44 2.04520 0.00044 0.00042 -0.01072 -0.01030 2.03491 R45 2.62173 -0.00028 -0.00024 -0.00040 -0.00063 2.62111 R46 2.04353 0.00013 0.00008 0.00131 0.00140 2.04493 R47 2.65382 0.00008 0.00023 0.00067 0.00090 2.65472 R48 2.04539 0.00023 0.00050 -0.00304 -0.00254 2.04285 R49 2.65093 0.00026 0.00005 0.00447 0.00452 2.65545 R50 2.04563 0.00022 0.00051 -0.00387 -0.00336 2.04227 R51 2.69767 0.00031 0.00057 -0.00510 -0.00453 2.69314 A1 1.55847 0.00006 0.00051 0.00780 0.00721 1.56569 A2 1.88756 0.00012 0.00091 0.06078 0.06169 1.94925 A3 2.10862 -0.00016 -0.00228 -0.05145 -0.05451 2.05411 A4 1.90604 -0.00008 -0.00021 0.00630 0.00484 1.91087 A5 2.26836 0.00024 0.00262 0.04645 0.04792 2.31627 A6 1.96646 -0.00039 -0.00091 -0.00772 -0.00916 1.95730 A7 1.79899 -0.00030 -0.00063 -0.02523 -0.02582 1.77317 A8 1.79784 0.00029 0.00070 -0.01993 -0.02014 1.77770 A9 1.87281 -0.00017 -0.00124 0.01069 0.00960 1.88241 A10 1.90508 -0.00015 -0.00216 0.02507 0.02303 1.92811 A11 1.92603 0.00001 -0.00075 0.00281 0.00195 1.92798 A12 1.92004 0.00020 0.00154 -0.04143 -0.03985 1.88019 A13 1.90851 0.00001 0.00004 0.01520 0.01479 1.92330 A14 1.93053 0.00008 0.00245 -0.01199 -0.00960 1.92092 A15 1.95042 -0.00012 -0.00049 0.01771 0.01720 1.96762 A16 1.98304 0.00005 -0.00025 -0.00968 -0.00992 1.97312 A17 1.85243 0.00008 0.00070 -0.00551 -0.00489 1.84754 A18 1.92326 -0.00001 -0.00045 -0.00634 -0.00674 1.91652 A19 1.88612 0.00005 0.00091 0.00230 0.00320 1.88932 A20 1.86256 -0.00004 -0.00028 0.00138 0.00107 1.86363 A21 1.96059 0.00010 0.00034 0.03604 0.03635 1.99694 A22 1.88653 0.00011 -0.00032 -0.01683 -0.01714 1.86938 A23 1.87088 -0.00018 0.00070 0.00377 0.00446 1.87534 A24 1.90094 -0.00020 -0.00269 -0.00155 -0.00419 1.89675 A25 1.94266 0.00010 0.00175 -0.01587 -0.01437 1.92829 A26 1.90060 0.00006 0.00021 -0.00667 -0.00657 1.89403 A27 2.15227 0.00028 -0.00061 -0.00552 -0.00618 2.14609 A28 2.10960 -0.00032 -0.00035 0.00714 0.00675 2.11635 A29 2.02128 0.00004 0.00096 -0.00149 -0.00057 2.02072 A30 1.93661 -0.00019 -0.00159 0.00328 0.00168 1.93829 A31 1.93229 0.00001 0.00022 0.00486 0.00508 1.93737 A32 1.91399 -0.00001 -0.00021 -0.00593 -0.00613 1.90786 A33 1.89841 0.00008 0.00059 -0.00096 -0.00037 1.89803 A34 1.89383 0.00011 0.00087 0.00049 0.00136 1.89519 A35 1.88761 0.00000 0.00018 -0.00191 -0.00173 1.88588 A36 1.97613 0.00010 0.00069 -0.00391 -0.00394 1.97219 A37 2.09771 0.00058 0.00227 0.00021 0.00244 2.10015 A38 2.20868 -0.00067 -0.00298 0.00225 -0.00078 2.20790 A39 2.08433 0.00039 0.00062 -0.01226 -0.01170 2.07263 A40 2.03190 -0.00014 0.00049 0.00902 0.00945 2.04135 A41 2.16696 -0.00026 -0.00111 0.00323 0.00208 2.16904 A42 2.13629 0.00005 -0.00014 -0.00078 -0.00094 2.13536 A43 2.06765 -0.00035 -0.00208 -0.00836 -0.01044 2.05720 A44 2.07920 0.00029 0.00223 0.00909 0.01131 2.09052 A45 1.99362 0.00097 0.00211 0.01443 0.01591 2.00953 A46 2.08158 0.00068 0.00110 0.00141 0.00262 2.08420 A47 2.20790 -0.00166 -0.00314 -0.01558 -0.01861 2.18929 A48 2.04329 -0.00006 -0.00036 0.00041 0.00005 2.04334 A49 2.11172 0.00008 0.00080 0.00886 0.00966 2.12138 A50 2.12817 -0.00002 -0.00044 -0.00927 -0.00971 2.11846 A51 2.06483 -0.00010 -0.00078 0.00116 0.00037 2.06519 A52 2.11743 0.00013 0.00084 0.00375 0.00460 2.12203 A53 2.10093 -0.00003 -0.00006 -0.00492 -0.00497 2.09596 A54 1.92596 -0.00000 -0.00010 0.00800 0.00698 1.93295 A55 2.14512 0.00022 0.00146 -0.00760 -0.00610 2.13903 A56 2.21209 -0.00022 -0.00136 -0.00053 -0.00196 2.21013 A57 1.92992 -0.00073 -0.00230 -0.01167 -0.01487 1.91505 A58 2.09525 0.00120 0.00513 -0.00830 -0.00302 2.09224 A59 2.25777 -0.00047 -0.00263 0.01865 0.01616 2.27393 A60 2.06701 -0.00020 -0.00109 -0.00146 -0.00256 2.06445 A61 2.08247 -0.00012 -0.00035 0.00393 0.00357 2.08605 A62 2.13371 0.00032 0.00144 -0.00247 -0.00105 2.13266 A63 2.12597 -0.00183 -0.00366 -0.01351 -0.01718 2.10879 A64 2.09275 0.00081 0.00127 0.00550 0.00677 2.09952 A65 2.06446 0.00101 0.00239 0.00802 0.01041 2.07487 A66 1.99592 0.00009 0.00024 0.03069 0.03037 2.02629 A67 2.12753 -0.00003 -0.00028 -0.02485 -0.02514 2.10238 A68 2.15974 -0.00006 0.00004 -0.00579 -0.00578 2.15396 A69 2.11338 -0.00032 -0.00070 -0.00096 -0.00164 2.11174 A70 2.10671 -0.00085 -0.00411 -0.01821 -0.02229 2.08442 A71 2.06303 0.00117 0.00485 0.01902 0.02391 2.08695 A72 2.11476 -0.00066 -0.00201 -0.00093 -0.00293 2.11183 A73 2.07834 0.00035 0.00064 0.00529 0.00593 2.08427 A74 2.09007 0.00031 0.00138 -0.00438 -0.00300 2.08707 A75 2.09357 -0.00018 -0.00071 -0.00921 -0.00993 2.08364 A76 2.09497 0.00020 0.00138 0.00448 0.00586 2.10083 A77 2.09462 -0.00002 -0.00065 0.00475 0.00409 2.09871 A78 2.09242 -0.00004 0.00025 -0.00881 -0.00855 2.08387 A79 2.09711 -0.00001 0.00016 0.00194 0.00208 2.09919 A80 2.09365 0.00005 -0.00041 0.00686 0.00645 2.10010 A81 2.08772 0.00018 0.00083 0.01184 0.01266 2.10038 A82 2.09753 -0.00017 -0.00068 -0.00968 -0.01038 2.08716 A83 2.09793 -0.00001 -0.00014 -0.00214 -0.00229 2.09564 A84 3.14125 0.00003 0.00001 0.02145 0.02147 3.16272 A85 3.13855 0.00023 0.00239 -0.18121 -0.17882 2.95973 D1 0.01496 -0.00016 -0.00494 0.07606 0.07129 0.08625 D2 3.12008 -0.00013 -0.00549 0.03596 0.03065 -3.13246 D3 -0.00616 0.00012 0.00072 -0.07557 -0.07458 -0.08074 D4 -3.12631 0.00006 -0.01831 -0.01695 -0.03547 3.12140 D5 -2.78537 -0.00000 0.00737 0.18136 0.18859 -2.59678 D6 -0.70522 0.00006 0.00731 0.15184 0.15916 -0.54606 D7 1.41983 0.00008 0.00847 0.15506 0.16366 1.58349 D8 -3.13064 0.00001 -0.00806 -0.10788 -0.11217 3.04038 D9 -0.00687 0.00010 0.00273 -0.03876 -0.03608 -0.04295 D10 -0.98972 0.00003 -0.01260 -0.08901 -0.10190 -1.09162 D11 1.10802 -0.00008 -0.01594 -0.07991 -0.09637 1.01166 D12 -3.12895 -0.00004 -0.01549 -0.09442 -0.11048 3.04376 D13 2.17384 -0.00008 -0.02589 -0.17338 -0.19864 1.97520 D14 -2.01161 -0.00019 -0.02923 -0.16428 -0.19311 -2.20471 D15 0.03461 -0.00015 -0.02877 -0.17879 -0.20722 -0.17261 D16 0.00500 -0.00020 -0.00420 0.08058 0.07693 0.08193 D17 -3.13912 0.00004 0.00173 0.03095 0.03258 -3.10654 D18 3.12662 -0.00010 0.00787 0.15666 0.16713 -2.98944 D19 -0.01750 0.00014 0.01381 0.10702 0.12279 0.10528 D20 -0.01940 0.00016 0.00774 -0.05399 -0.04613 -0.06553 D21 -3.12175 0.00009 0.00819 -0.01079 -0.00256 -3.12431 D22 0.01479 -0.00006 -0.00731 -0.00588 -0.01354 0.00125 D23 -3.14015 -0.00009 0.00438 0.01420 0.01866 -3.12149 D24 0.00671 0.00002 -0.00044 -0.01456 -0.01476 -0.00805 D25 -3.13639 -0.00007 -0.00183 0.02354 0.02142 -3.11496 D26 -0.00084 0.00020 0.00366 -0.08333 -0.07869 -0.07952 D27 -3.13978 -0.00005 -0.00255 -0.03132 -0.03211 3.11130 D28 -0.00386 -0.00014 -0.00199 0.06115 0.05877 0.05492 D29 3.13927 -0.00004 -0.00057 0.02227 0.02142 -3.12249 D30 -0.92077 -0.00004 -0.00114 0.01275 0.01158 -0.90919 D31 1.26891 -0.00011 -0.00235 0.01094 0.00852 1.27743 D32 -2.97296 -0.00009 -0.00239 0.00382 0.00141 -2.97156 D33 -2.99128 0.00012 0.00133 -0.00064 0.00065 -2.99063 D34 -0.80160 0.00005 0.00011 -0.00244 -0.00241 -0.80400 D35 1.23971 0.00008 0.00007 -0.00956 -0.00952 1.23019 D36 1.16845 -0.00012 -0.00273 0.03084 0.02821 1.19666 D37 -2.92505 -0.00018 -0.00394 0.02904 0.02515 -2.89990 D38 -0.88374 -0.00016 -0.00398 0.02191 0.01804 -0.86571 D39 1.13644 0.00016 0.00319 0.00989 0.01321 1.14965 D40 -0.95293 0.00009 0.00517 0.00931 0.01456 -0.93836 D41 -3.04861 0.00007 0.00556 0.02846 0.03402 -3.01459 D42 -3.09617 -0.00002 0.00131 0.01360 0.01472 -3.08145 D43 1.09765 -0.00008 0.00328 0.01303 0.01607 1.11372 D44 -0.99803 -0.00010 0.00368 0.03217 0.03553 -0.96250 D45 -0.98589 0.00018 0.00398 -0.00238 0.00184 -0.98405 D46 -3.07526 0.00012 0.00595 -0.00295 0.00319 -3.07207 D47 1.11225 0.00010 0.00635 0.01619 0.02265 1.13490 D48 -3.10662 0.00004 0.00178 0.01963 0.02146 -3.08516 D49 0.04376 0.00001 0.00273 0.00264 0.00541 0.04917 D50 1.12042 0.00022 0.00371 -0.00427 -0.00067 1.11975 D51 -2.01239 0.00020 0.00465 -0.02126 -0.01672 -2.02911 D52 -0.99669 -0.00008 0.00019 0.04505 0.04531 -0.95138 D53 2.15368 -0.00011 0.00113 0.02806 0.02927 2.18295 D54 1.12102 -0.00001 0.00573 -0.00534 0.00037 1.12138 D55 -0.98872 0.00000 0.00590 -0.00960 -0.00373 -0.99245 D56 -3.07023 -0.00001 0.00567 -0.00650 -0.00085 -3.07108 D57 -1.10129 0.00002 0.00679 -0.00116 0.00563 -1.09565 D58 3.07216 0.00003 0.00696 -0.00542 0.00153 3.07370 D59 0.99065 0.00003 0.00673 -0.00232 0.00442 0.99507 D60 -3.13032 0.00005 0.00686 -0.00067 0.00621 -3.12410 D61 1.04313 0.00006 0.00702 -0.00493 0.00211 1.04524 D62 -1.03838 0.00006 0.00680 -0.00183 0.00500 -1.03338 D63 1.92718 0.00004 -0.00441 0.02011 0.01572 1.94290 D64 -1.25614 0.00010 -0.00493 -0.02590 -0.03089 -1.28703 D65 -2.15193 -0.00009 -0.00563 0.03116 0.02558 -2.12634 D66 0.94794 -0.00003 -0.00615 -0.01485 -0.02102 0.92691 D67 -0.10821 -0.00006 -0.00494 0.03135 0.02645 -0.08176 D68 2.99165 0.00000 -0.00546 -0.01467 -0.02016 2.97149 D69 0.00388 0.00004 0.00226 0.01638 0.01859 0.02247 D70 -3.13782 0.00001 0.00195 -0.00375 -0.00173 -3.13954 D71 3.13710 0.00006 0.00135 0.03262 0.03386 -3.11223 D72 -0.00460 0.00003 0.00105 0.01249 0.01354 0.00894 D73 3.13776 -0.00001 -0.00187 0.00199 0.00016 3.13791 D74 0.00571 -0.00002 -0.00218 0.00844 0.00626 0.01197 D75 0.00432 -0.00004 -0.00099 -0.01376 -0.01476 -0.01044 D76 -3.12772 -0.00004 -0.00130 -0.00731 -0.00866 -3.13638 D77 -3.13944 -0.00004 -0.00087 -0.02151 -0.02247 3.12127 D78 0.00210 -0.00003 -0.00047 -0.01664 -0.01717 -0.01507 D79 0.00226 -0.00002 -0.00057 -0.00193 -0.00248 -0.00023 D80 -3.13939 -0.00000 -0.00017 0.00294 0.00282 -3.13657 D81 -0.00182 0.00002 0.00049 0.00466 0.00516 0.00335 D82 -3.14051 0.00001 0.00019 0.00550 0.00570 -3.13481 D83 3.13017 0.00003 0.00077 -0.00192 -0.00117 3.12900 D84 -0.00853 0.00001 0.00048 -0.00108 -0.00063 -0.00916 D85 -0.00309 -0.00007 0.00338 0.06346 0.06676 0.06367 D86 3.11449 0.00002 0.02468 -0.00265 0.02192 3.13642 D87 -3.13020 -0.00006 -0.00930 0.04149 0.03212 -3.09807 D88 -0.01261 0.00003 0.01200 -0.02462 -0.01271 -0.02533 D89 2.92692 0.00019 0.23901 -0.03622 0.20293 3.12985 D90 -0.21573 0.00017 0.24063 -0.03337 0.20735 -0.00838 D91 -0.22982 0.00019 0.25227 -0.01316 0.23902 0.00920 D92 2.91071 0.00016 0.25389 -0.01031 0.24344 -3.12903 D93 -3.14123 -0.00000 -0.00017 0.00057 0.00037 -3.14086 D94 0.00060 0.00000 -0.00001 -0.00826 -0.00830 -0.00770 D95 0.00042 -0.00002 -0.00057 -0.00435 -0.00493 -0.00451 D96 -3.14094 -0.00001 -0.00042 -0.01317 -0.01359 3.12865 D97 3.14104 -0.00000 0.00020 -0.00195 -0.00177 3.13927 D98 -0.00079 -0.00001 0.00004 0.00695 0.00699 0.00621 D99 -0.00342 0.00001 0.00049 -0.00276 -0.00229 -0.00571 D100 3.13793 0.00001 0.00034 0.00614 0.00648 -3.13877 D101 3.12917 0.00003 0.01331 -0.00143 0.01185 3.14102 D102 -0.02446 0.00005 0.02743 -0.01668 0.01079 -0.01367 D103 -0.01138 0.00006 0.01172 -0.00424 0.00749 -0.00389 D104 3.11818 0.00008 0.02584 -0.01949 0.00643 3.12461 D105 -3.13102 -0.00001 -0.01118 0.00014 -0.01106 3.14111 D106 0.00659 0.00002 -0.00711 -0.00427 -0.01141 -0.00482 D107 0.00954 -0.00004 -0.00962 0.00288 -0.00674 0.00281 D108 -3.13603 -0.00001 -0.00555 -0.00153 -0.00709 3.14007 D109 0.00590 -0.00004 -0.00620 -0.00090 -0.00708 -0.00118 D110 3.14036 -0.00003 0.00179 0.00106 0.00285 -3.13998 D111 -3.12395 -0.00005 -0.02000 0.01422 -0.00571 -3.12966 D112 0.01051 -0.00003 -0.01201 0.01619 0.00422 0.01473 D113 -0.00226 -0.00000 0.00203 0.00359 0.00557 0.00331 D114 3.13810 0.00000 0.00387 -0.00387 -0.00004 3.13806 D115 -3.13984 -0.00003 -0.00208 0.00800 0.00590 -3.13394 D116 0.00052 -0.00003 -0.00023 0.00054 0.00029 0.00081 D117 0.00166 -0.00001 -0.00167 0.00739 0.00575 0.00741 D118 3.13989 0.00001 0.00118 0.01307 0.01422 -3.12907 D119 -3.13280 -0.00002 -0.00965 0.00543 -0.00417 -3.13697 D120 0.00543 -0.00000 -0.00680 0.01111 0.00430 0.00973 D121 -0.00346 0.00003 0.00373 -0.00871 -0.00500 -0.00846 D122 3.14149 0.00001 0.00089 -0.01438 -0.01350 3.12799 D123 3.13936 0.00003 0.00190 -0.00125 0.00061 3.13997 D124 0.00113 0.00001 -0.00095 -0.00692 -0.00789 -0.00676 Item Value Threshold Converged? Maximum Force 0.001825 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.624825 0.001800 NO RMS Displacement 0.119256 0.001200 NO Predicted change in Energy=-8.357718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749191 -1.721699 2.496279 2 9 0 -3.539982 -1.080766 1.737807 3 9 0 -7.124549 -1.111060 -1.295075 4 8 0 -0.942611 0.282093 -1.381374 5 7 0 -2.094703 2.048434 0.783255 6 7 0 1.563909 -1.034454 0.158082 7 7 0 -1.679468 2.835374 -0.251000 8 7 0 -3.510934 3.730643 0.762428 9 7 0 8.701171 1.018601 -1.544274 10 6 0 -1.594560 -0.218978 -0.223236 11 6 0 -0.891633 -1.573720 0.179906 12 6 0 -1.429964 0.775158 0.969200 13 6 0 -3.095618 -0.460597 -0.509383 14 6 0 -0.798246 -2.569770 -0.994897 15 6 0 0.475219 -1.372088 0.789837 16 6 0 -3.994276 -0.888980 0.466215 17 6 0 -3.636649 -0.248204 -1.786122 18 6 0 2.656094 -0.953479 1.006337 19 6 0 -5.339554 -1.115523 0.240243 20 6 0 -4.982601 -0.462495 -2.069806 21 6 0 -3.142988 2.633219 1.401432 22 6 0 2.394312 -1.238672 2.322013 23 6 0 -5.809036 -0.897274 -1.046350 24 6 0 3.967490 -0.557754 0.462235 25 6 0 -2.561042 3.822044 -0.205230 26 6 0 5.088759 -0.452821 1.296017 27 6 0 4.110816 -0.274970 -0.906640 28 6 0 6.326920 -0.080691 0.786668 29 6 0 5.337831 0.099259 -1.434122 30 6 0 6.453934 0.192494 -0.585465 31 6 0 7.725067 0.559579 -1.115097 32 1 0 -1.517388 -2.014882 0.951236 33 1 0 -0.369491 0.984142 1.105307 34 1 0 -1.815796 0.336929 1.885640 35 1 0 -0.163646 -2.178630 -1.790617 36 1 0 -1.784899 -2.782300 -1.406209 37 1 0 -0.370518 -3.509354 -0.638663 38 1 0 -0.953526 1.255014 -1.407639 39 1 0 -2.969726 0.079182 -2.568380 40 1 0 -5.999394 -1.443930 1.032756 41 1 0 -5.385991 -0.300468 -3.061723 42 1 0 -3.616682 2.205289 2.268952 43 1 0 3.052971 -1.254421 3.177399 44 1 0 -2.524164 4.621559 -0.927073 45 1 0 4.985469 -0.652185 2.349175 46 1 0 3.250923 -0.354626 -1.558747 47 1 0 7.185645 -0.004339 1.438882 48 1 0 5.435515 0.310931 -2.489402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.402623 0.000000 3 F 8.760310 4.695573 0.000000 4 O 4.681194 4.281707 6.337561 0.000000 5 N 5.023554 3.576576 6.292950 3.022068 0.000000 6 N 2.569677 5.342975 8.809475 3.222710 4.824985 7 N 5.849175 4.770012 6.805390 2.887897 1.364322 8 N 7.133229 4.909365 6.382290 4.804651 2.199084 9 N 9.331093 12.846214 15.970315 9.673237 11.091836 10 C 3.891928 2.893620 5.703107 1.420350 2.530677 11 C 2.842497 3.111883 6.421750 2.425744 3.864118 12 C 3.648971 2.913312 6.411947 2.450679 1.448339 13 C 5.040530 2.373169 4.156044 2.438728 2.994659 14 C 3.911790 4.147521 6.499236 2.881550 5.115705 15 C 1.763303 4.135863 7.884889 3.075827 4.278377 16 C 5.226381 1.363859 3.598621 3.754684 3.512449 17 C 6.304423 3.622235 3.626445 2.775405 3.775426 18 C 2.538970 6.240401 10.048995 4.492046 5.624172 19 C 6.521501 2.341445 2.354448 4.890407 4.564488 20 C 7.435602 4.118413 2.368288 4.165317 4.773330 21 C 5.942479 3.750258 6.094555 4.255991 1.350192 22 C 1.723400 5.965072 10.183729 5.211800 5.772703 23 C 7.499350 3.596360 1.355782 5.018490 5.081430 24 C 3.981150 7.633006 11.244004 5.311622 6.606471 25 C 6.999206 5.363885 6.808001 4.066188 2.083330 26 C 4.677876 8.662833 12.502477 6.639725 7.623734 27 C 4.997340 8.134932 11.273125 5.106155 6.838305 28 C 6.060259 9.962960 13.650543 7.594610 8.686594 29 C 6.310274 9.501008 12.521786 6.283324 7.997412 30 C 6.760575 10.339108 13.659356 7.439784 8.854213 31 C 8.179799 11.735891 14.944381 8.676206 10.111791 32 H 2.758713 2.362659 6.107624 3.323783 4.107561 33 H 3.241578 3.836133 7.468770 2.646681 2.052509 34 H 3.345144 2.237081 6.355822 3.382135 2.054822 35 H 4.406761 5.005470 7.059705 2.613316 5.312426 36 H 4.772410 3.982508 5.596183 3.178139 5.312789 37 H 3.778534 4.646628 7.197196 3.905634 5.990298 38 H 5.196215 4.694620 6.610030 0.973337 2.594574 39 H 6.536382 4.495989 4.505612 2.357828 3.984605 40 H 6.911039 2.584123 2.606832 5.863296 5.244567 41 H 8.399509 5.201164 2.607814 4.786082 5.579765 42 H 5.876544 3.329588 6.000466 4.916728 2.132679 43 H 2.447381 6.750527 11.117801 6.253636 6.568053 44 H 7.916510 6.375733 7.359476 4.640977 3.119395 45 H 4.371676 8.558083 12.654789 7.066258 7.737848 46 H 4.956893 7.583597 10.406351 4.245304 6.311528 47 H 6.745024 10.783652 14.610990 8.608393 9.527255 48 H 7.137944 10.018267 12.696602 6.473720 8.392460 6 7 8 9 10 6 N 0.000000 7 N 5.065808 0.000000 8 N 6.987519 2.276579 0.000000 9 N 7.619288 10.617480 12.720517 0.000000 10 C 3.284255 3.055658 4.499281 10.453650 0.000000 11 C 2.514154 4.499608 5.944438 10.085375 1.578592 12 C 3.591084 2.407411 3.620509 10.441107 1.561186 13 C 4.741941 3.596619 4.399601 11.934121 1.547073 14 C 3.044065 5.526800 7.081108 10.169421 2.599193 15 C 1.303210 4.840325 6.475186 8.878612 2.576812 16 C 5.568619 4.443370 4.654276 12.994433 2.585127 17 C 5.607488 3.961768 4.726747 12.405042 2.571691 18 C 1.385265 5.893505 7.748079 6.851107 4.485465 19 C 6.904428 5.408062 5.205945 14.313663 3.878607 20 C 6.938834 5.009459 5.269702 13.773722 3.866257 21 C 6.095295 2.216593 1.322139 12.311306 3.629353 22 C 2.326773 6.309828 7.873902 7.734334 4.840369 23 C 7.471934 5.623039 5.474538 14.644610 4.347346 24 C 2.469201 6.626474 8.625966 5.377611 5.614360 25 C 6.382224 1.323928 1.359048 11.682883 4.155030 26 C 3.749368 7.682082 9.578142 4.825127 6.857810 27 C 2.863072 6.605414 8.770507 4.811576 5.746432 28 C 4.898067 8.583848 10.550366 3.504112 7.986793 29 C 4.250048 7.624211 9.813889 3.488464 7.044541 30 C 5.096136 8.558558 10.659921 2.579116 8.067141 31 C 6.490131 9.714484 11.824909 1.160893 9.394520 32 H 3.329373 4.999663 6.084484 10.947535 2.147233 33 H 2.951270 2.642474 4.186825 9.449781 2.171018 34 H 4.035784 3.290295 3.956311 11.083121 2.192107 35 H 2.844471 5.459704 7.255473 9.426980 2.888673 36 H 4.088580 5.736191 7.078179 11.154531 2.829536 37 H 3.240670 6.489931 8.015162 10.179295 3.535170 38 H 3.745748 2.088622 4.168725 9.658557 1.996594 39 H 5.406258 3.825129 4.971957 11.753346 2.734901 40 H 7.624715 6.214679 5.748193 15.126525 4.741370 41 H 7.694608 5.609989 5.864284 14.229923 4.736941 42 H 6.464536 3.240363 2.146509 12.949069 4.022070 43 H 3.373717 7.132764 8.588818 7.704738 5.851154 44 H 7.062605 2.088311 2.149851 11.805524 4.978991 45 H 4.080943 7.958980 9.691017 5.635326 7.078259 46 H 2.501136 6.016234 8.234075 5.620601 5.027991 47 H 5.857090 9.460968 11.350088 3.498920 8.938719 48 H 4.879402 7.874405 10.114732 3.472545 7.405287 11 12 13 14 15 11 C 0.000000 12 C 2.535747 0.000000 13 C 2.563535 2.547097 0.000000 14 C 1.543049 3.930050 3.156304 0.000000 15 C 1.510283 2.876206 3.907641 2.498286 0.000000 16 C 3.190178 3.098071 1.393875 3.895448 4.507162 17 C 3.627309 3.675395 1.402815 3.751299 4.980576 18 C 3.695138 4.436827 5.968460 4.306947 2.231215 19 C 4.471867 4.403516 2.454815 4.925839 5.846321 20 C 4.799171 4.836173 2.448597 4.806752 6.228379 21 C 4.925348 2.563915 3.636641 6.189613 5.432122 22 C 3.936790 4.528875 6.225876 4.792301 2.459326 23 C 5.112938 5.102523 2.800296 5.282794 6.564213 24 C 4.972220 5.582668 7.130286 5.374354 3.600892 25 C 5.661230 3.455739 4.326581 6.677299 6.098200 26 C 6.186049 6.641422 8.381142 6.662326 4.731387 27 C 5.281271 5.943214 7.219761 5.419666 4.159238 28 C 7.396269 7.806090 9.518839 7.754836 5.992505 29 C 6.649072 7.213588 8.502449 6.705824 5.545795 30 C 7.593593 8.056819 9.572160 7.771219 6.331224 31 C 8.970814 9.391771 10.885535 9.080426 7.740827 32 H 1.086804 2.791468 2.653303 2.147673 2.099933 33 H 2.769775 1.089405 3.482279 4.150299 2.522870 34 H 2.722900 1.086634 2.830216 4.216847 3.061090 35 H 2.186056 4.236156 3.631756 1.090356 2.778021 36 H 2.185029 4.292325 2.812931 1.089876 3.452455 37 H 2.165247 4.697307 4.091185 1.092094 2.706250 38 H 3.244359 2.471158 2.887688 3.850123 3.711048 39 H 3.821470 3.920424 2.132294 3.769367 5.025082 40 H 5.180099 5.080166 3.431771 5.694808 6.479567 41 H 5.685824 5.749388 3.433059 5.519865 7.094834 42 H 5.105968 2.918281 3.885563 6.434088 5.632855 43 H 4.964556 5.393704 7.213020 5.828385 3.515552 44 H 6.501695 4.425825 5.131212 7.395851 6.918662 45 H 6.332084 6.715611 8.573915 6.950634 4.826195 46 H 4.655091 5.438533 6.433582 4.649791 3.775660 47 H 8.324085 8.663541 10.474172 8.731966 6.879085 48 H 7.121089 7.701445 8.791812 7.027927 6.179846 16 17 18 19 20 16 C 0.000000 17 C 2.368863 0.000000 18 C 6.672578 6.920538 0.000000 19 C 1.382809 2.785370 8.033900 0.000000 20 C 2.755009 1.392115 8.249447 2.426970 0.000000 21 C 3.742353 4.325136 6.830069 4.497369 5.001711 22 C 6.661856 7.364122 1.371447 8.010095 8.620289 23 C 2.362473 2.384916 8.710632 1.386855 1.385456 24 C 7.968654 7.935607 1.473909 9.326385 9.301851 25 C 4.969783 4.497007 7.175794 5.683146 5.262876 26 C 9.131283 9.256035 2.500487 10.502550 10.618905 27 C 8.243436 7.797269 2.497213 9.556744 9.169424 28 C 10.357755 10.291745 3.779547 11.725019 11.670924 29 C 9.574764 8.988099 3.775687 10.875925 10.355239 30 C 10.556548 10.171315 4.274421 11.894497 11.551044 31 C 11.913936 11.410143 5.699502 13.241120 12.784402 32 H 2.763671 3.886586 4.306688 3.990403 4.852247 33 H 4.129902 4.533581 3.594208 5.464290 5.784020 34 H 2.874612 4.140015 4.736678 4.151364 5.129647 35 H 4.629277 3.973451 4.156306 5.660796 5.123025 36 H 3.460054 3.161480 5.374698 4.257290 4.005890 37 H 4.606379 4.755982 4.289394 5.585178 5.709888 38 H 4.165837 3.098719 4.871764 5.250924 4.429644 39 H 3.346013 1.078839 6.744986 3.864164 2.143281 40 H 2.156256 3.867610 8.669412 1.082274 3.409248 41 H 3.837912 2.165661 9.036076 3.401390 1.082995 42 H 3.600964 4.739584 7.135806 4.255790 5.273293 43 H 7.559613 8.390473 2.227462 8.892731 9.629679 44 H 5.870989 5.068548 7.852019 6.496396 5.761714 45 H 9.178095 9.571040 2.705547 10.548383 10.905310 46 H 7.541811 6.892146 2.700389 8.809746 8.250075 47 H 11.256967 11.295228 4.648096 12.631393 12.672293 48 H 9.954718 9.116545 4.641563 11.206599 10.455209 21 22 23 24 25 21 C 0.000000 22 C 6.819142 0.000000 23 C 5.056069 8.874534 0.000000 24 C 7.850051 2.529291 9.898059 0.000000 25 C 2.081665 7.520195 5.790416 7.889858 0.000000 26 C 8.791837 2.988356 11.155544 1.401231 8.890875 27 C 8.148768 3.781443 9.940334 1.405108 7.860737 28 C 9.870278 4.377625 12.300739 2.428941 9.757615 29 C 9.294385 4.956098 11.198039 2.430158 8.818247 30 C 10.099792 5.194438 12.319921 2.800526 9.725636 31 C 11.346696 6.592752 13.612461 4.225611 10.829385 32 H 4.944704 4.216981 4.863912 5.696159 6.041220 33 H 3.240282 3.749651 6.144755 4.647622 3.817603 34 H 2.696079 4.516409 5.105467 6.022702 4.131968 35 H 6.497656 4.933600 5.836628 4.976833 6.653499 36 H 6.249408 5.809323 4.458307 6.444351 6.757375 37 H 7.041290 4.643909 6.047036 5.361179 7.663919 38 H 3.818910 5.597928 5.323425 5.567671 3.258763 39 H 4.723614 7.377371 3.366262 7.597058 4.445281 40 H 4.991805 8.494624 2.158183 10.022454 6.409786 41 H 5.792869 9.507785 2.144032 9.998604 5.756301 42 H 1.077079 6.927895 5.042177 8.271535 3.138446 43 H 7.527131 1.079706 9.823583 2.948527 8.290345 44 H 3.123840 8.312056 6.423560 8.420038 1.077795 45 H 8.818385 2.656840 11.318613 2.146099 9.137480 46 H 7.653233 4.071316 9.090648 2.153856 7.283922 47 H 10.660149 5.025969 13.260296 3.408318 10.599161 48 H 9.701666 5.899144 11.400969 3.409087 9.027197 26 27 28 29 30 26 C 0.000000 27 C 2.416548 0.000000 28 C 1.389590 2.795739 0.000000 29 C 2.796514 1.387029 2.437742 0.000000 30 C 2.412490 2.410784 1.404817 1.405204 0.000000 31 C 3.713293 3.715204 2.445705 2.452054 1.425146 32 H 6.797064 6.177028 8.080924 7.559997 8.412843 33 H 5.647453 5.070152 6.788027 6.309139 7.074217 34 H 6.974542 6.579968 8.227148 7.889973 8.632245 35 H 6.331942 4.761971 7.291858 5.965075 7.132110 36 H 7.744396 6.426175 8.826607 7.683582 8.797806 37 H 6.548976 5.533119 7.657870 6.800007 7.763997 38 H 6.836349 5.314077 7.720362 6.396690 7.528306 39 H 8.952976 7.281544 9.884813 8.384656 9.630689 40 H 11.135472 10.360699 12.403911 11.704683 12.664198 41 H 11.346079 9.738294 12.330884 10.853996 12.106143 42 H 9.154062 8.714946 10.310096 9.916220 10.659096 43 H 2.885584 4.331020 4.220424 5.321575 5.274396 44 H 9.415310 8.246173 10.168075 9.084011 10.016964 45 H 1.076826 3.392291 2.137176 3.873262 3.388507 46 H 3.396610 1.082129 3.877856 2.139328 3.392034 47 H 2.149065 3.876763 1.081028 3.417499 2.161509 48 H 3.877236 2.145517 3.417690 1.080724 2.162448 31 32 33 34 35 31 C 0.000000 32 H 9.814304 0.000000 33 H 8.404303 3.214895 0.000000 34 H 10.004102 2.548171 1.766240 0.000000 35 H 8.377704 3.062219 4.293236 4.751052 0.000000 36 H 10.084263 2.493599 4.743119 4.535064 1.772187 37 H 9.073131 2.465062 4.820055 4.822325 1.772179 38 H 8.711326 4.071174 2.594103 3.525915 3.544079 39 H 10.803769 4.345352 4.590877 4.608284 3.684659 40 H 14.035247 4.518962 6.131608 4.626161 6.524352 41 H 13.282654 5.831737 6.646777 6.134246 5.693513 42 H 11.949704 4.894207 3.659169 2.623145 6.900891 43 H 6.598833 5.140261 4.584536 5.282606 5.990157 44 H 11.026413 6.970222 4.690841 5.174089 7.249850 45 H 4.579841 6.789575 5.735884 6.888427 6.780952 46 H 4.588089 5.638551 4.690083 6.165524 3.878149 47 H 2.670541 8.945550 7.626824 9.018980 8.316808 48 H 2.681900 8.098781 6.860994 8.468954 6.167400 36 37 38 39 40 36 H 0.000000 37 H 1.765844 0.000000 38 H 4.122025 4.861113 0.000000 39 H 3.307951 4.832937 2.606715 0.000000 40 H 5.049926 6.224457 6.220982 4.946407 0.000000 41 H 4.676333 6.428308 4.980187 2.495167 4.295175 42 H 6.460517 7.186720 4.638183 5.323407 4.530155 43 H 6.837314 5.600654 6.585732 8.430027 9.304876 44 H 7.456086 8.416241 3.745861 4.850320 7.260049 45 H 8.029831 6.765884 7.281671 9.380958 11.091756 46 H 5.592528 4.890163 4.504572 6.316964 9.668032 47 H 9.812353 8.584691 8.714056 10.917724 13.269613 48 H 7.929424 7.192346 6.548386 8.408807 12.093068 41 42 43 44 45 41 H 0.000000 42 H 6.150233 0.000000 43 H 10.538157 7.568298 0.000000 44 H 6.080553 4.152893 9.081755 0.000000 45 H 11.703364 9.064690 2.187052 9.743756 0.000000 46 H 8.766879 8.268521 4.824924 7.649384 4.285912 47 H 13.356241 11.057203 4.654476 11.012587 2.467612 48 H 10.853864 10.400615 6.343460 9.185798 4.953984 46 47 48 46 H 0.000000 47 H 4.958882 0.000000 48 H 2.466075 4.312049 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): 0.2769194 0.0614427 0.0587378 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 3075.7706752857 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.11D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.11D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-97453.chk" B after Tr= -0.002958 0.010961 0.004058 Rot= 0.999993 -0.003686 -0.000738 0.000634 Ang= -0.44 deg. B after Tr= -0.004177 0.018495 0.002402 Rot= 0.999998 0.002082 -0.000282 -0.000195 Ang= 0.24 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= 42570867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3577 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2564 2112. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.81934111 A.U. after 14 cycles NFock= 14 Conv=0.56D-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 -0.002822231 0.005874613 0.001746782 2 9 -0.002212056 -0.002818321 0.001551518 3 9 -0.000122862 -0.000066433 -0.000451514 4 8 0.001814122 -0.002601244 -0.001012602 5 7 0.005228602 0.002925203 -0.003070063 6 7 -0.003664590 0.001555537 0.005537069 7 7 -0.012811920 0.002808375 0.004961592 8 7 0.013152175 0.004318536 0.003621011 9 7 -0.003646011 -0.009266098 0.002423766 10 6 -0.001786788 0.005685956 0.003450443 11 6 0.001047170 0.000514591 -0.006020517 12 6 0.003315990 -0.002030008 0.006931793 13 6 0.001136446 0.000596987 -0.004340064 14 6 -0.000090731 0.001968075 0.000687317 15 6 0.007281060 -0.005637226 -0.001112188 16 6 0.002080111 0.001278697 0.000651510 17 6 0.002541951 -0.001922308 0.003504861 18 6 0.001826149 0.004188412 -0.002271097 19 6 -0.003257437 -0.000541084 -0.001591568 20 6 -0.002069936 -0.000531201 -0.000056322 21 6 -0.004414469 -0.015146646 -0.003269284 22 6 -0.003415086 -0.007175102 -0.000808660 23 6 0.002689220 0.000704364 0.001404834 24 6 -0.002583794 0.000339360 -0.002015596 25 6 -0.000773505 0.007354861 -0.014395601 26 6 0.003983269 0.002994070 -0.003528115 27 6 -0.000228637 0.000312156 -0.001138247 28 6 -0.005908792 -0.002154691 -0.000600095 29 6 0.000428906 -0.001987712 0.004489789 30 6 0.001475842 -0.005557422 0.000288487 31 6 0.004476131 0.016464813 -0.004173283 32 1 -0.001637779 -0.001463354 0.001677745 33 1 0.000689268 -0.000815843 -0.000313744 34 1 0.000613185 -0.000378993 0.000165439 35 1 -0.000302370 0.000112365 0.000790467 36 1 -0.001425719 0.000286182 -0.000209517 37 1 0.000026508 0.000108906 -0.000242690 38 1 -0.004310198 -0.002125563 0.005305058 39 1 0.000709678 0.000841980 -0.001637868 40 1 0.000823283 0.000113196 0.000288140 41 1 0.000541119 0.000126580 0.000276024 42 1 -0.001218345 -0.001073205 0.000734323 43 1 -0.000052016 -0.000079111 -0.001854037 44 1 -0.000720213 0.002267372 -0.000182830 45 1 0.002163389 -0.000727407 0.003768180 46 1 -0.000101342 0.000162212 0.000804803 47 1 0.000902618 -0.000018494 0.000396942 48 1 0.000630638 0.000214069 -0.001162391 ------------------------------------------------------------------- Cartesian Forces: Max 0.016464813 RMS 0.003869947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012340063 RMS 0.002749805 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.10972414 RMS(Int)= 0.00638485 Iteration 2 RMS(Cart)= 0.01558824 RMS(Int)= 0.00009466 Iteration 3 RMS(Cart)= 0.00018981 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83675. Iteration 1 RMS(Cart)= 0.10798655 RMS(Int)= 0.00902326 Iteration 2 RMS(Cart)= 0.03337615 RMS(Int)= 0.00050272 Iteration 3 RMS(Cart)= 0.00090818 RMS(Int)= 0.00008322 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00008322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33396 -0.00033 -0.00267 0.00000 -0.00443 3.32953 R2 3.24977 0.00084 0.00252 0.00000 0.00945 3.25922 R3 2.58013 -0.00022 -0.00080 0.00000 -0.00361 2.57652 R4 2.56291 0.00040 0.00119 0.00000 0.00034 2.56325 R5 2.67964 0.00046 0.00159 0.00000 0.00602 2.68566 R6 1.84185 0.00003 -0.00012 0.00000 -0.00263 1.83922 R7 2.57058 0.00043 0.00134 0.00000 0.00900 2.57959 R8 2.76054 -0.00033 -0.00127 0.00000 -0.02484 2.73570 R9 2.54161 0.00017 0.00032 0.00000 0.01026 2.55187 R10 2.45110 0.00013 0.00071 0.00000 0.01239 2.46349 R11 2.61648 -0.00067 -0.00196 0.00000 -0.00066 2.61582 R12 2.50063 0.00043 0.00078 0.00000 0.00197 2.50260 R13 2.50730 -0.00042 -0.00059 0.00000 -0.00941 2.49789 R14 2.56833 -0.00061 -0.00137 0.00000 -0.00154 2.56679 R15 2.18736 -0.00107 -0.00064 0.00000 0.00576 2.19313 R16 2.97003 0.00043 0.00112 0.00000 0.01420 2.98423 R17 2.93604 0.00011 0.00025 0.00000 0.01442 2.95046 R18 2.91545 0.00077 0.00151 0.00000 0.00961 2.92506 R19 2.90775 0.00023 0.00058 0.00000 0.00877 2.91652 R20 2.85712 0.00018 0.00069 0.00000 -0.00241 2.85471 R21 2.06180 -0.00001 0.00016 0.00000 -0.00788 2.05392 R22 2.06036 -0.00003 -0.00012 0.00000 -0.00180 2.05856 R23 2.05537 -0.00010 -0.00011 0.00000 -0.00203 2.05333 R24 2.63518 0.00087 0.00171 0.00000 0.00057 2.63576 R25 2.64536 -0.00031 -0.00098 0.00000 0.00459 2.64995 R26 2.05863 -0.00009 -0.00025 0.00000 0.00160 2.06023 R27 2.06261 -0.00003 -0.00015 0.00000 -0.00319 2.05942 R28 2.06377 -0.00010 -0.00025 0.00000 -0.00026 2.06351 R29 2.61814 -0.00017 -0.00048 0.00000 -0.00549 2.61265 R30 2.63153 0.00023 0.00071 0.00000 -0.00011 2.63142 R31 2.04315 0.00002 0.00005 0.00000 -0.00439 2.03876 R32 2.59431 -0.00059 -0.00008 0.00000 -0.00279 2.59152 R33 2.78502 -0.00066 0.00024 0.00000 0.00051 2.78553 R34 2.61571 0.00022 0.00062 0.00000 0.00569 2.62140 R35 2.04425 -0.00001 -0.00004 0.00000 0.00091 2.04516 R36 2.61667 -0.00056 -0.00134 0.00000 0.00012 2.61679 R37 2.04517 0.00001 -0.00002 0.00000 0.00138 2.04655 R38 2.03878 0.00002 0.00005 0.00000 -0.00335 2.03543 R39 2.03663 0.00050 0.00062 0.00000 0.00434 2.04096 R40 2.65787 -0.00115 -0.00117 0.00000 -0.01110 2.64677 R41 2.65445 0.00005 0.00004 0.00000 0.00085 2.65530 R42 2.03950 0.00000 0.00006 0.00000 -0.00271 2.03679 R43 2.61903 -0.00002 -0.00050 0.00000 0.00642 2.62544 R44 2.04520 0.00044 0.00042 0.00000 -0.00988 2.03532 R45 2.62173 -0.00028 -0.00024 0.00000 -0.00087 2.62087 R46 2.04353 0.00013 0.00008 0.00000 0.00148 2.04501 R47 2.65382 0.00008 0.00023 0.00000 0.00114 2.65495 R48 2.04539 0.00023 0.00050 0.00000 -0.00205 2.04334 R49 2.65093 0.00026 0.00005 0.00000 0.00458 2.65550 R50 2.04563 0.00022 0.00051 0.00000 -0.00284 2.04278 R51 2.69767 0.00031 0.00057 0.00000 -0.00397 2.69370 A1 1.55847 0.00006 0.00051 0.00000 0.00771 1.56619 A2 1.88756 0.00012 0.00091 0.00000 0.06260 1.95016 A3 2.10862 -0.00016 -0.00228 0.00000 -0.05715 2.05148 A4 1.90604 -0.00008 -0.00021 0.00000 0.00453 1.91057 A5 2.26836 0.00024 0.00262 0.00000 0.05012 2.31847 A6 1.96646 -0.00039 -0.00091 0.00000 -0.00995 1.95651 A7 1.79899 -0.00030 -0.00063 0.00000 -0.02629 1.77270 A8 1.79784 0.00029 0.00070 0.00000 -0.01939 1.77845 A9 1.87281 -0.00017 -0.00124 0.00000 0.00833 1.88114 A10 1.90508 -0.00015 -0.00216 0.00000 0.02083 1.92591 A11 1.92603 0.00001 -0.00075 0.00000 0.00120 1.92723 A12 1.92004 0.00020 0.00154 0.00000 -0.03830 1.88174 A13 1.90851 0.00001 0.00004 0.00000 0.01494 1.92345 A14 1.93053 0.00008 0.00245 0.00000 -0.00712 1.92341 A15 1.95042 -0.00012 -0.00049 0.00000 0.01670 1.96712 A16 1.98304 0.00005 -0.00025 0.00000 -0.01017 1.97287 A17 1.85243 0.00008 0.00070 0.00000 -0.00420 1.84823 A18 1.92326 -0.00001 -0.00045 0.00000 -0.00719 1.91607 A19 1.88612 0.00005 0.00091 0.00000 0.00411 1.89023 A20 1.86256 -0.00004 -0.00028 0.00000 0.00079 1.86335 A21 1.96059 0.00010 0.00034 0.00000 0.03668 1.99728 A22 1.88653 0.00011 -0.00032 0.00000 -0.01740 1.86913 A23 1.87088 -0.00018 0.00070 0.00000 0.00512 1.87600 A24 1.90094 -0.00020 -0.00269 0.00000 -0.00686 1.89408 A25 1.94266 0.00010 0.00175 0.00000 -0.01267 1.92999 A26 1.90060 0.00006 0.00021 0.00000 -0.00636 1.89424 A27 2.15227 0.00028 -0.00061 0.00000 -0.00678 2.14549 A28 2.10960 -0.00032 -0.00035 0.00000 0.00641 2.11601 A29 2.02128 0.00004 0.00096 0.00000 0.00039 2.02167 A30 1.93661 -0.00019 -0.00159 0.00000 0.00009 1.93670 A31 1.93229 0.00001 0.00022 0.00000 0.00530 1.93759 A32 1.91399 -0.00001 -0.00021 0.00000 -0.00634 1.90765 A33 1.89841 0.00008 0.00059 0.00000 0.00023 1.89863 A34 1.89383 0.00011 0.00087 0.00000 0.00222 1.89605 A35 1.88761 0.00000 0.00018 0.00000 -0.00155 1.88606 A36 1.97613 0.00010 0.00069 0.00000 -0.00315 1.97299 A37 2.09771 0.00058 0.00227 0.00000 0.00464 2.10236 A38 2.20868 -0.00067 -0.00298 0.00000 -0.00382 2.20486 A39 2.08433 0.00039 0.00062 0.00000 -0.01109 2.07324 A40 2.03190 -0.00014 0.00049 0.00000 0.00994 2.04184 A41 2.16696 -0.00026 -0.00111 0.00000 0.00097 2.16793 A42 2.13629 0.00005 -0.00014 0.00000 -0.00108 2.13521 A43 2.06765 -0.00035 -0.00208 0.00000 -0.01253 2.05512 A44 2.07920 0.00029 0.00223 0.00000 0.01354 2.09275 A45 1.99362 0.00097 0.00211 0.00000 0.01785 2.01147 A46 2.08158 0.00068 0.00110 0.00000 0.00362 2.08520 A47 2.20790 -0.00166 -0.00314 0.00000 -0.02184 2.18606 A48 2.04329 -0.00006 -0.00036 0.00000 -0.00032 2.04298 A49 2.11172 0.00008 0.00080 0.00000 0.01046 2.12218 A50 2.12817 -0.00002 -0.00044 0.00000 -0.01015 2.11802 A51 2.06483 -0.00010 -0.00078 0.00000 -0.00041 2.06441 A52 2.11743 0.00013 0.00084 0.00000 0.00544 2.12287 A53 2.10093 -0.00003 -0.00006 0.00000 -0.00503 2.09590 A54 1.92596 -0.00000 -0.00010 0.00000 0.00710 1.93306 A55 2.14512 0.00022 0.00146 0.00000 -0.00462 2.14051 A56 2.21209 -0.00022 -0.00136 0.00000 -0.00331 2.20879 A57 1.92992 -0.00073 -0.00230 0.00000 -0.01700 1.91292 A58 2.09525 0.00120 0.00513 0.00000 0.00243 2.09768 A59 2.25777 -0.00047 -0.00263 0.00000 0.01388 2.27165 A60 2.06701 -0.00020 -0.00109 0.00000 -0.00365 2.06336 A61 2.08247 -0.00012 -0.00035 0.00000 0.00323 2.08570 A62 2.13371 0.00032 0.00144 0.00000 0.00039 2.13410 A63 2.12597 -0.00183 -0.00366 0.00000 -0.02083 2.10514 A64 2.09275 0.00081 0.00127 0.00000 0.00804 2.10079 A65 2.06446 0.00101 0.00239 0.00000 0.01278 2.07725 A66 1.99592 0.00009 0.00024 0.00000 0.03064 2.02656 A67 2.12753 -0.00003 -0.00028 0.00000 -0.02542 2.10211 A68 2.15974 -0.00006 0.00004 0.00000 -0.00573 2.15401 A69 2.11338 -0.00032 -0.00070 0.00000 -0.00234 2.11104 A70 2.10671 -0.00085 -0.00411 0.00000 -0.02639 2.08032 A71 2.06303 0.00117 0.00485 0.00000 0.02879 2.09182 A72 2.11476 -0.00066 -0.00201 0.00000 -0.00495 2.10981 A73 2.07834 0.00035 0.00064 0.00000 0.00657 2.08491 A74 2.09007 0.00031 0.00138 0.00000 -0.00161 2.08846 A75 2.09357 -0.00018 -0.00071 0.00000 -0.01066 2.08291 A76 2.09497 0.00020 0.00138 0.00000 0.00722 2.10219 A77 2.09462 -0.00002 -0.00065 0.00000 0.00342 2.09804 A78 2.09242 -0.00004 0.00025 0.00000 -0.00830 2.08412 A79 2.09711 -0.00001 0.00016 0.00000 0.00225 2.09935 A80 2.09365 0.00005 -0.00041 0.00000 0.00604 2.09970 A81 2.08772 0.00018 0.00083 0.00000 0.01349 2.10120 A82 2.09753 -0.00017 -0.00068 0.00000 -0.01107 2.08646 A83 2.09793 -0.00001 -0.00014 0.00000 -0.00244 2.09549 A84 3.14125 0.00003 0.00001 0.00000 0.02148 3.16274 A85 3.13855 0.00023 0.00239 0.00000 -0.17644 2.96212 D1 0.01496 -0.00016 -0.00494 0.00000 0.06640 0.08136 D2 -3.16311 -0.00013 -0.00549 0.00000 0.02509 -3.13802 D3 -0.00616 0.00012 0.00072 0.00000 -0.07384 -0.08000 D4 3.15688 0.00006 -0.01831 0.00000 -0.05337 3.10350 D5 -2.78537 -0.00000 0.00737 0.00000 0.19599 -2.58938 D6 -0.70522 0.00006 0.00731 0.00000 0.16646 -0.53876 D7 1.41983 0.00008 0.00847 0.00000 0.17211 1.59194 D8 3.15255 0.00001 -0.00806 0.00000 -0.11965 3.03290 D9 -0.00687 0.00010 0.00273 0.00000 -0.03344 -0.04031 D10 -0.98972 0.00003 -0.01260 0.00000 -0.11454 -1.10426 D11 1.10802 -0.00008 -0.01594 0.00000 -0.11235 0.99567 D12 3.15424 -0.00004 -0.01549 0.00000 -0.12602 3.02821 D13 2.17384 -0.00008 -0.02589 0.00000 -0.22447 1.94937 D14 -2.01161 -0.00019 -0.02923 0.00000 -0.22228 -2.23389 D15 0.03461 -0.00015 -0.02877 0.00000 -0.23596 -0.20135 D16 0.00500 -0.00020 -0.00420 0.00000 0.07269 0.07769 D17 -3.13912 0.00004 0.00173 0.00000 0.03414 -3.10498 D18 -3.15656 -0.00010 0.00787 0.00000 0.17538 -2.98119 D19 -0.01750 0.00014 0.01381 0.00000 0.13683 0.11933 D20 -0.01940 0.00016 0.00774 0.00000 -0.03847 -0.05787 D21 -3.12175 0.00009 0.00819 0.00000 0.00553 -3.11622 D22 0.01479 -0.00006 -0.00731 0.00000 -0.02097 -0.00618 D23 -3.14015 -0.00009 0.00438 0.00000 0.02323 -3.11692 D24 0.00671 0.00002 -0.00044 0.00000 -0.01506 -0.00836 D25 -3.13639 -0.00007 -0.00183 0.00000 0.01962 -3.11676 D26 -0.00084 0.00020 0.00366 0.00000 -0.07502 -0.07585 D27 3.14341 -0.00005 -0.00255 0.00000 -0.03461 3.10880 D28 -0.00386 -0.00014 -0.00199 0.00000 0.05668 0.05283 D29 -3.14391 -0.00004 -0.00057 0.00000 0.02087 -3.12304 D30 -0.92077 -0.00004 -0.00114 0.00000 0.01046 -0.91032 D31 1.26891 -0.00011 -0.00235 0.00000 0.00618 1.27509 D32 -2.97296 -0.00009 -0.00239 0.00000 -0.00097 -2.97394 D33 -2.99128 0.00012 0.00133 0.00000 0.00198 -2.98931 D34 -0.80160 0.00005 0.00011 0.00000 -0.00230 -0.80390 D35 1.23971 0.00008 0.00007 0.00000 -0.00945 1.23026 D36 1.16845 -0.00012 -0.00273 0.00000 0.02547 1.19392 D37 -2.92505 -0.00018 -0.00394 0.00000 0.02120 -2.90385 D38 -0.88374 -0.00016 -0.00398 0.00000 0.01404 -0.86970 D39 1.13644 0.00016 0.00319 0.00000 0.01638 1.15282 D40 -0.95293 0.00009 0.00517 0.00000 0.01975 -0.93318 D41 -3.04861 0.00007 0.00556 0.00000 0.03958 -3.00902 D42 -3.09617 -0.00002 0.00131 0.00000 0.01605 -3.08012 D43 1.09765 -0.00008 0.00328 0.00000 0.01942 1.11707 D44 -0.99803 -0.00010 0.00368 0.00000 0.03925 -0.95877 D45 -0.98589 0.00018 0.00398 0.00000 0.00575 -0.98014 D46 -3.07526 0.00012 0.00595 0.00000 0.00912 -3.06614 D47 1.11225 0.00010 0.00635 0.00000 0.02896 1.14120 D48 -3.10662 0.00004 0.00178 0.00000 0.02324 -3.08339 D49 0.04376 0.00001 0.00273 0.00000 0.00814 0.05190 D50 1.12042 0.00022 0.00371 0.00000 0.00306 1.12347 D51 -2.01239 0.00020 0.00465 0.00000 -0.01204 -2.02443 D52 -0.99669 -0.00008 0.00019 0.00000 0.04549 -0.95121 D53 2.15368 -0.00011 0.00113 0.00000 0.03039 2.18408 D54 1.12102 -0.00001 0.00573 0.00000 0.00609 1.12711 D55 -0.98872 0.00000 0.00590 0.00000 0.00216 -0.98656 D56 -3.07023 -0.00001 0.00567 0.00000 0.00482 -3.06541 D57 -1.10129 0.00002 0.00679 0.00000 0.01243 -1.08886 D58 3.07216 0.00003 0.00696 0.00000 0.00850 3.08066 D59 0.99065 0.00003 0.00673 0.00000 0.01115 1.00180 D60 -3.13032 0.00005 0.00686 0.00000 0.01307 -3.11724 D61 1.04313 0.00006 0.00702 0.00000 0.00914 1.05227 D62 -1.03838 0.00006 0.00680 0.00000 0.01180 -1.02658 D63 1.92718 0.00004 -0.00441 0.00000 0.01132 1.93850 D64 -1.25614 0.00010 -0.00493 0.00000 -0.03583 -1.29197 D65 -2.15193 -0.00009 -0.00563 0.00000 0.01997 -2.13195 D66 0.94794 -0.00003 -0.00615 0.00000 -0.02718 0.92076 D67 -0.10821 -0.00006 -0.00494 0.00000 0.02152 -0.08669 D68 2.99165 0.00000 -0.00546 0.00000 -0.02563 2.96602 D69 0.00388 0.00004 0.00226 0.00000 0.02085 0.02473 D70 -3.13782 0.00001 0.00195 0.00000 0.00022 -3.13760 D71 -3.14609 0.00006 0.00135 0.00000 0.03522 -3.11087 D72 -0.00460 0.00003 0.00105 0.00000 0.01459 0.00999 D73 3.13776 -0.00001 -0.00187 0.00000 -0.00172 3.13604 D74 0.00571 -0.00002 -0.00218 0.00000 0.00408 0.00979 D75 0.00432 -0.00004 -0.00099 0.00000 -0.01576 -0.01144 D76 -3.12772 -0.00004 -0.00130 0.00000 -0.00996 -3.13769 D77 3.14375 -0.00004 -0.00087 0.00000 -0.02334 3.12040 D78 0.00210 -0.00003 -0.00047 0.00000 -0.01763 -0.01553 D79 0.00226 -0.00002 -0.00057 0.00000 -0.00305 -0.00080 D80 -3.13939 -0.00000 -0.00017 0.00000 0.00266 -3.13673 D81 -0.00182 0.00002 0.00049 0.00000 0.00565 0.00383 D82 -3.14051 0.00001 0.00019 0.00000 0.00590 -3.13461 D83 3.13017 0.00003 0.00077 0.00000 -0.00040 3.12976 D84 -0.00853 0.00001 0.00048 0.00000 -0.00016 -0.00868 D85 -0.00309 -0.00007 0.00338 0.00000 0.07020 0.06710 D86 3.11449 0.00002 0.02468 0.00000 0.04680 -3.12189 D87 -3.13020 -0.00006 -0.00930 0.00000 0.02282 -3.10737 D88 -0.01261 0.00003 0.01200 0.00000 -0.00057 -0.01318 D89 2.92692 0.00019 0.23901 0.00000 0.44196 -2.91430 D90 -0.21573 0.00017 0.24063 0.00000 0.44800 0.23226 D91 -0.22982 0.00019 0.25227 0.00000 0.49127 0.26146 D92 -3.37247 0.00016 0.25389 0.00000 0.49731 -2.87517 D93 -3.14123 -0.00000 -0.00017 0.00000 0.00020 -3.14103 D94 0.00060 0.00000 -0.00001 0.00000 -0.00831 -0.00771 D95 0.00042 -0.00002 -0.00057 0.00000 -0.00550 -0.00508 D96 3.14225 -0.00001 -0.00042 0.00000 -0.01401 3.12824 D97 3.14104 -0.00000 0.00020 0.00000 -0.00157 3.13947 D98 -0.00079 -0.00001 0.00004 0.00000 0.00704 0.00625 D99 -0.00342 0.00001 0.00049 0.00000 -0.00180 -0.00522 D100 -3.14525 0.00001 0.00034 0.00000 0.00682 -3.13844 D101 3.12917 0.00003 0.01331 0.00000 0.02520 -3.12882 D102 -0.02446 0.00005 0.02743 0.00000 0.03809 0.01363 D103 -0.01138 0.00006 0.01172 0.00000 0.01925 0.00787 D104 3.11818 0.00008 0.02584 0.00000 0.03214 -3.13287 D105 3.15216 -0.00001 -0.01118 0.00000 -0.02231 3.12986 D106 0.00659 0.00002 -0.00711 0.00000 -0.01856 -0.01197 D107 0.00954 -0.00004 -0.00962 0.00000 -0.01639 -0.00685 D108 3.14715 -0.00001 -0.00555 0.00000 -0.01264 3.13451 D109 0.00590 -0.00004 -0.00620 0.00000 -0.01324 -0.00735 D110 -3.14283 -0.00003 0.00179 0.00000 0.00469 -3.13813 D111 -3.12395 -0.00005 -0.02000 0.00000 -0.02584 3.13339 D112 0.01051 -0.00003 -0.01201 0.00000 -0.00791 0.00260 D113 -0.00226 -0.00000 0.00203 0.00000 0.00757 0.00532 D114 3.13810 0.00000 0.00387 0.00000 0.00381 -3.14127 D115 -3.13984 -0.00003 -0.00208 0.00000 0.00380 -3.13604 D116 0.00052 -0.00003 -0.00023 0.00000 0.00004 0.00056 D117 0.00166 -0.00001 -0.00167 0.00000 0.00406 0.00572 D118 -3.14330 0.00001 0.00118 0.00000 0.01538 -3.12791 D119 -3.13280 -0.00002 -0.00965 0.00000 -0.01385 3.13654 D120 0.00543 -0.00000 -0.00680 0.00000 -0.00253 0.00290 D121 -0.00346 0.00003 0.00373 0.00000 -0.00126 -0.00473 D122 3.14149 0.00001 0.00089 0.00000 -0.01263 3.12886 D123 3.13936 0.00003 0.00190 0.00000 0.00250 -3.14133 D124 0.00113 0.00001 -0.00095 0.00000 -0.00886 -0.00773 Item Value Threshold Converged? Maximum Force 0.012340 0.000450 NO RMS Force 0.002750 0.000300 NO Maximum Displacement 0.900775 0.001800 NO RMS Displacement 0.138203 0.001200 NO Predicted change in Energy=-6.843551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753496 -1.654604 2.536232 2 9 0 -3.548302 -1.038177 1.759783 3 9 0 -7.118734 -1.155031 -1.287364 4 8 0 -0.940594 0.252826 -1.383526 5 7 0 -2.100427 2.065305 0.738281 6 7 0 1.564196 -1.031424 0.179049 7 7 0 -1.675239 2.833818 -0.306701 8 7 0 -3.529948 3.734445 0.658268 9 7 0 8.709627 1.026838 -1.516626 10 6 0 -1.595201 -0.223495 -0.215454 11 6 0 -0.890345 -1.568586 0.217823 12 6 0 -1.432528 0.799022 0.953181 13 6 0 -3.095629 -0.474207 -0.501411 14 6 0 -0.794893 -2.589577 -0.935612 15 6 0 0.476715 -1.351384 0.822820 16 6 0 -3.997338 -0.880424 0.482116 17 6 0 -3.631283 -0.294511 -1.784848 18 6 0 2.659156 -0.937736 1.020704 19 6 0 -5.340678 -1.116180 0.255585 20 6 0 -4.975737 -0.519612 -2.069101 21 6 0 -3.165351 2.652888 1.325000 22 6 0 2.402017 -1.185199 2.344829 23 6 0 -5.804279 -0.930972 -1.038653 24 6 0 3.969593 -0.553396 0.465882 25 6 0 -2.566130 3.813618 -0.295531 26 6 0 5.138136 -0.710704 1.221835 27 6 0 4.062887 -0.017349 -0.829618 28 6 0 6.375083 -0.336789 0.711568 29 6 0 5.288608 0.360736 -1.357026 30 6 0 6.451629 0.198316 -0.585222 31 6 0 7.720506 0.567784 -1.119399 32 1 0 -1.514954 -1.993714 0.999138 33 1 0 -0.372124 1.013805 1.079996 34 1 0 -1.813861 0.382135 1.881320 35 1 0 -0.155501 -2.215691 -1.735597 36 1 0 -1.780214 -2.807824 -1.346914 37 1 0 -0.371520 -3.522492 -0.557712 38 1 0 -0.946198 1.225033 -1.428754 39 1 0 -2.960085 0.016003 -2.570355 40 1 0 -6.004116 -1.426354 1.052397 41 1 0 -5.376022 -0.383344 -3.066128 42 1 0 -3.649954 2.241548 2.194548 43 1 0 3.063044 -1.163103 3.198657 44 1 0 -2.523683 4.598736 -1.032751 45 1 0 5.070887 -1.128854 2.212117 46 1 0 3.165317 0.101154 -1.422429 47 1 0 7.272421 -0.464834 1.301125 48 1 0 5.349150 0.772374 -2.354743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414558 0.000000 3 F 8.765926 4.695396 0.000000 4 O 4.676829 4.283365 6.337248 0.000000 5 N 5.021476 3.573711 6.297396 3.021979 0.000000 6 N 2.569416 5.351299 8.806754 3.219458 4.830314 7 N 5.841828 4.771904 6.819402 2.891501 1.365059 8 N 7.135578 4.898121 6.369603 4.795346 2.199081 9 N 9.322865 12.855192 15.979678 9.682127 11.091452 10 C 3.890531 2.894801 5.703172 1.421190 2.530507 11 C 2.843349 3.118286 6.421016 2.425775 3.865273 12 C 3.647606 2.915889 6.416487 2.449598 1.447668 13 C 5.043449 2.374020 4.155312 2.439442 2.996061 14 C 3.914765 4.153704 6.494044 2.881164 5.116079 15 C 1.761911 4.144486 7.885574 3.074121 4.280488 16 C 5.233466 1.363433 3.598553 3.756136 3.513006 17 C 6.304592 3.622752 3.626333 2.774968 3.778681 18 C 2.538162 6.252109 10.048957 4.489539 5.634861 19 C 6.529181 2.341219 2.354503 4.890971 4.566626 20 C 7.437836 4.119081 2.367975 4.165219 4.778137 21 C 5.948019 3.736261 6.078974 4.248053 1.350391 22 C 1.724702 5.980818 10.190114 5.209759 5.780897 23 C 7.503856 3.596132 1.356411 5.017544 5.084652 24 C 3.980237 7.643817 11.242190 5.308507 6.616414 25 C 6.995730 5.359934 6.811564 4.062676 2.083805 26 C 4.673720 8.709238 12.518960 6.683356 7.767679 27 C 4.996161 8.104152 11.248666 5.041293 6.691950 28 C 6.055434 10.003213 13.665590 7.632575 8.809373 29 C 6.307638 9.474304 12.499781 6.230194 7.867256 30 C 6.756146 10.345365 13.655742 7.435404 8.852964 31 C 8.175688 11.741160 14.939857 8.670849 10.106645 32 H 2.761072 2.371947 6.110142 3.324743 4.109314 33 H 3.241612 3.841985 7.471612 2.640300 2.051695 34 H 3.341936 2.245071 6.367504 3.382090 2.054682 35 H 4.403365 5.011519 7.057799 2.614174 5.313167 36 H 4.777911 3.988652 5.588834 3.173937 5.310175 37 H 3.785123 4.651295 7.187639 3.906256 5.991009 38 H 5.186750 4.696789 6.617016 0.973274 2.595061 39 H 6.531373 4.495262 4.506855 2.354355 3.985689 40 H 6.922368 2.584976 2.605853 5.864522 5.246822 41 H 8.400805 5.201805 2.607018 4.786322 5.585600 42 H 5.889577 3.309978 5.974353 4.908998 2.133731 43 H 2.452426 6.767264 11.126233 6.247429 6.567915 44 H 7.910866 6.373608 7.367846 4.638550 3.119932 45 H 4.361345 8.631527 12.682031 7.139720 7.987653 46 H 4.956871 7.516464 10.361368 4.108896 6.021181 47 H 6.740729 10.845604 14.638374 8.670410 9.724643 48 H 7.136659 9.968554 12.661055 6.385458 8.169129 6 7 8 9 10 6 N 0.000000 7 N 5.066556 0.000000 8 N 6.992386 2.276453 0.000000 9 N 7.626857 10.610115 12.722755 0.000000 10 C 3.284839 3.059721 4.491316 10.461637 0.000000 11 C 2.512930 4.502482 5.940002 10.094751 1.579184 12 C 3.595854 2.405537 3.619786 10.441033 1.561317 13 C 4.742097 3.605337 4.387054 11.943528 1.547874 14 C 3.039015 5.530258 7.072074 10.185870 2.599512 15 C 1.303621 4.839695 6.476580 8.883118 2.577399 16 C 5.571832 4.450840 4.641821 13.003829 2.586199 17 C 5.602940 3.974603 4.712915 12.414346 2.571706 18 C 1.384232 5.896915 7.763095 6.848780 4.487514 19 C 6.905818 5.417942 5.193213 14.322861 3.879094 20 C 6.934468 5.024424 5.256030 13.783538 3.866745 21 C 6.103767 2.217119 1.321827 12.318035 3.621043 22 C 2.327271 6.309289 7.888953 7.719448 4.843312 23 C 7.469091 5.635457 5.460608 14.653155 4.346783 24 C 2.469154 6.628290 8.640931 5.375444 5.616047 25 C 6.384297 1.324318 1.358288 11.679038 4.152998 26 C 3.736751 7.830845 9.757696 4.824289 6.902245 27 C 2.879100 6.428739 8.598889 4.811912 5.695055 28 C 4.889860 8.711906 10.709221 3.503487 8.024814 29 C 4.262497 7.464214 9.654546 3.488916 7.002238 30 C 5.097389 8.548066 10.662193 2.579247 8.066357 31 C 6.491809 9.699248 11.822037 1.160552 9.392850 32 H 3.328620 5.003596 6.081792 10.954217 2.148337 33 H 2.957026 2.633151 4.189461 9.445678 2.169105 34 H 4.038210 3.288982 3.959645 11.077251 2.193413 35 H 2.832970 5.463414 7.247179 9.442057 2.890055 36 H 4.082798 5.737699 7.062832 11.170058 2.827223 37 H 3.239634 6.493486 8.007334 10.202115 3.535239 38 H 3.738810 2.092533 4.162761 9.658258 1.997882 39 H 5.396799 3.836018 4.957374 11.760710 2.732366 40 H 7.628765 6.223776 5.736784 15.136455 4.742663 41 H 7.688810 5.626754 5.851094 14.240614 4.737774 42 H 6.477804 3.241378 2.145530 12.961774 4.013298 43 H 3.373709 7.121393 8.596923 7.675521 5.851347 44 H 7.062430 2.088526 2.149213 11.797451 4.978349 45 H 4.054595 8.219333 10.002024 5.638347 7.151888 46 H 2.532007 5.669505 7.896625 5.621844 4.921861 47 H 5.844990 9.670927 11.607686 3.497194 8.999609 48 H 4.898946 7.601715 9.833132 3.472751 7.334325 11 12 13 14 15 11 C 0.000000 12 C 2.537771 0.000000 13 C 2.564808 2.550070 0.000000 14 C 1.543356 3.931504 3.155425 0.000000 15 C 1.510646 2.878620 3.909562 2.498438 0.000000 16 C 3.193246 3.101724 1.394782 3.897025 4.511655 17 C 3.625839 3.677927 1.402294 3.746150 4.979214 18 C 3.693447 4.445534 5.970699 4.299559 2.230092 19 C 4.473429 4.407752 2.454673 4.924836 5.849713 20 C 4.797999 4.840177 2.448371 4.800938 6.227703 21 C 4.921619 2.564711 3.622066 6.181657 5.436086 22 C 3.938373 4.536248 6.231428 4.791013 2.459860 23 C 5.111950 5.106123 2.798937 5.277834 6.564505 24 C 4.971030 5.590117 7.131570 5.367546 3.600609 25 C 5.660380 3.454290 4.325297 6.674420 6.098103 26 C 6.171432 6.747227 8.415485 6.586773 4.722131 27 C 5.295090 5.834760 7.180584 5.497783 4.167832 28 C 7.385632 7.893493 9.549062 7.693947 5.986027 29 C 6.661974 7.120592 8.469040 6.774284 5.553143 30 C 7.594169 8.055276 9.571282 7.772207 6.331173 31 C 8.972123 9.387603 10.883769 9.083762 7.741312 32 H 1.086887 2.794330 2.656893 2.148674 2.100101 33 H 2.771396 1.089344 3.483174 4.150394 2.526022 34 H 2.724961 1.086577 2.837896 4.219534 3.061413 35 H 2.185084 4.236606 3.633227 1.090224 2.773486 36 H 2.185402 4.291930 2.809085 1.089797 3.452925 37 H 2.165267 4.699364 4.088518 1.091963 2.709073 38 H 3.243245 2.468120 2.892652 3.849328 3.705697 39 H 3.816894 3.919420 2.130541 3.761580 5.019460 40 H 5.183377 5.085426 3.432229 5.695724 6.485330 41 H 5.684227 5.753606 3.433107 5.513012 7.093346 42 H 5.102941 2.922131 3.866626 6.425655 5.640940 43 H 4.967803 5.394651 7.217640 5.831869 3.516980 44 H 6.501353 4.424068 5.132660 7.393916 6.917331 45 H 6.301338 6.898988 8.630399 6.815371 4.804797 46 H 4.682612 5.222138 6.354429 4.812514 3.792043 47 H 8.307981 8.803098 10.523577 8.637076 6.869961 48 H 7.143493 7.545478 8.735164 7.146042 6.192566 16 17 18 19 20 16 C 0.000000 17 C 2.369898 0.000000 18 C 6.678494 6.917694 0.000000 19 C 1.382556 2.785774 8.038321 0.000000 20 C 2.756113 1.392489 8.247019 2.427600 0.000000 21 C 3.726520 4.309920 6.849092 4.481247 4.986198 22 C 6.671906 7.365342 1.371373 8.019915 8.623052 23 C 2.362272 2.384072 8.710381 1.387183 1.384747 24 C 7.973656 7.931339 1.474038 9.329636 9.297645 25 C 4.968614 4.497704 7.184111 5.683727 5.265798 26 C 9.166944 9.279875 2.497466 10.531077 10.637537 27 C 8.211746 7.758192 2.498252 9.529540 9.137029 28 C 10.389192 10.313159 3.776879 11.750508 11.687885 29 C 9.547341 8.954153 3.775400 10.851890 10.326608 30 C 10.558589 10.165978 4.272290 11.895099 11.545649 31 C 11.915117 11.403924 5.697709 13.240878 12.778065 32 H 2.769288 3.888023 4.305665 3.994884 4.854285 33 H 4.133732 4.532233 3.605647 5.468365 5.784585 34 H 2.884336 4.147488 4.742426 4.162499 5.139692 35 H 4.632591 3.971703 4.141577 5.662137 5.120799 36 H 3.460615 3.151981 5.367574 4.255181 3.996102 37 H 4.605249 4.748872 4.284548 5.580710 5.700912 38 H 4.170591 3.105721 4.865798 5.256399 4.437456 39 H 3.346200 1.078864 6.736556 3.864582 2.144992 40 H 2.156483 3.867992 8.677099 1.082251 3.409325 41 H 3.838997 2.166491 9.031812 3.401775 1.082986 42 H 3.577682 4.718849 7.161748 4.229949 5.249801 43 H 7.570237 8.390697 2.226521 8.904293 9.632516 44 H 5.872621 5.073095 7.856910 6.500426 5.769235 45 H 9.235114 9.612473 2.696746 10.593813 10.937763 46 H 7.476257 6.817747 2.702664 8.754975 8.190256 47 H 11.307119 11.333270 4.645910 12.673108 12.703495 48 H 9.906379 9.061524 4.642649 11.164805 10.409328 21 22 23 24 25 21 C 0.000000 22 C 6.838607 0.000000 23 C 5.039330 8.880083 0.000000 24 C 7.869293 2.527233 9.896200 0.000000 25 C 2.081461 7.526098 5.792148 7.897229 0.000000 26 C 8.959481 2.995431 11.175633 1.400608 9.062428 27 C 8.001248 3.768219 9.911578 1.405123 7.674987 28 C 10.016704 4.378652 12.318815 2.427687 9.908856 29 C 9.160604 4.942272 11.172378 2.428669 8.645581 30 C 10.107432 5.186393 12.316176 2.798284 9.719790 31 C 11.350094 6.584842 13.607814 4.223684 10.817998 32 H 4.941751 4.219863 4.866243 5.695536 6.042039 33 H 3.247882 3.759159 6.146473 4.656583 3.813749 34 H 2.700433 4.521615 5.116046 6.027190 4.132755 35 H 6.490726 4.924702 5.834803 4.962473 6.651127 36 H 6.235151 5.809727 4.450921 6.436533 6.750300 37 H 7.034587 4.645448 6.038390 5.358035 7.661824 38 H 3.813997 5.591035 5.329305 5.560346 3.257169 39 H 4.708406 7.372520 3.366350 7.587053 4.444311 40 H 4.977260 8.508326 2.158200 10.029004 6.410457 41 H 5.778215 9.508907 2.143352 9.992223 5.760745 42 H 1.077104 6.956402 5.015934 8.298041 3.137924 43 H 7.540907 1.080031 9.830468 2.943064 8.286416 44 H 3.123629 8.314113 6.429621 8.423360 1.077825 45 H 9.106271 2.672762 11.352352 2.143207 9.436120 46 H 7.357790 4.053340 9.036937 2.154302 6.921111 47 H 10.893477 5.032800 13.292552 3.407953 10.846730 48 H 9.464332 5.882487 11.359246 3.408339 8.725891 26 27 28 29 30 26 C 0.000000 27 C 2.417718 0.000000 28 C 1.389325 2.797060 0.000000 29 C 2.796632 1.386903 2.438452 0.000000 30 C 2.411854 2.410877 1.404942 1.405233 0.000000 31 C 3.712754 3.715445 2.445578 2.452236 1.425447 32 H 6.779330 6.193761 8.067266 7.575183 8.413183 33 H 5.775553 4.937532 6.890911 6.197537 7.071180 34 H 7.068202 6.484207 8.303251 7.805922 8.627627 35 H 6.247718 4.842345 7.222702 6.034867 7.127760 36 H 7.672023 6.495858 8.766540 7.746491 8.796607 37 H 6.436555 5.658968 7.568119 6.910529 7.771778 38 H 6.913162 5.195517 7.785975 6.294836 7.516218 39 H 8.971621 7.235565 9.901557 8.344576 9.620517 40 H 11.166496 10.337883 12.431729 11.684375 12.667554 41 H 11.359635 9.707159 12.343485 10.826311 12.099031 42 H 9.321614 8.586973 10.456979 9.800460 10.674451 43 H 2.901464 4.305744 4.223506 5.294286 5.258679 44 H 9.590453 8.045645 10.324248 8.893689 10.006009 45 H 1.077047 3.391704 2.140080 3.873637 3.390123 46 H 3.397537 1.082174 3.879218 2.140099 3.392669 47 H 2.149863 3.878327 1.081290 3.418018 2.161429 48 H 3.877623 2.145727 3.418339 1.080995 2.162454 31 32 33 34 35 31 C 0.000000 32 H 9.815457 0.000000 33 H 8.398032 3.218349 0.000000 34 H 9.997146 2.551910 1.766276 0.000000 35 H 8.376092 3.062052 4.290004 4.751941 0.000000 36 H 10.085146 2.497418 4.741039 4.538553 1.772396 37 H 9.084422 2.463409 4.822870 4.824451 1.772514 38 H 8.697093 4.071667 2.582247 3.524188 3.543718 39 H 10.792810 4.343805 4.584561 4.611430 3.680078 40 H 14.037754 4.525186 6.137953 4.638532 6.527041 41 H 13.274541 5.833312 6.646906 6.144281 5.690488 42 H 11.961233 4.891286 3.673384 2.631875 6.893782 43 H 6.582820 5.146442 4.585634 5.282740 5.984466 44 H 11.009064 6.971837 4.684510 5.174494 7.248359 45 H 4.582364 6.752230 5.958109 7.056364 6.639337 46 H 4.589043 5.670750 4.428155 5.982134 4.061241 47 H 2.669460 8.924496 7.789374 9.144096 8.213477 48 H 2.681652 8.125004 6.677477 8.330981 6.293891 36 37 38 39 40 36 H 0.000000 37 H 1.765789 0.000000 38 H 4.119006 4.860859 0.000000 39 H 3.295891 4.824142 2.611656 0.000000 40 H 5.050396 6.221927 6.226435 4.946802 0.000000 41 H 4.665151 6.418056 4.989109 2.498404 4.294720 42 H 6.444691 7.179639 4.633780 5.304080 4.505563 43 H 6.842841 5.610103 6.571920 8.423174 9.321434 44 H 7.450407 8.414975 3.745284 4.853464 7.263812 45 H 7.900837 6.559058 7.416335 9.416966 11.139531 46 H 5.738130 5.136902 4.262358 6.232618 9.619592 47 H 9.718637 8.440046 8.823467 10.950969 13.313633 48 H 8.041229 7.375721 6.379166 8.346374 12.055690 41 42 43 44 45 41 H 0.000000 42 H 6.127323 0.000000 43 H 10.539136 7.593696 0.000000 44 H 6.090285 4.152142 9.072768 0.000000 45 H 11.728323 9.349491 2.237379 10.050471 0.000000 46 H 8.711542 8.006980 4.791998 7.262563 4.284162 47 H 13.381429 11.288090 4.669802 11.271662 2.473374 48 H 10.810692 10.190113 6.309723 8.852695 4.954625 46 47 48 46 H 0.000000 47 H 4.960483 0.000000 48 H 2.467564 4.312195 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): 0.2777330 0.0615427 0.0585812 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 3076.0927833484 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.09D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.02D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-97453.chk" B after Tr= -0.003295 0.016694 0.003302 Rot= 0.999999 0.001491 -0.000262 0.000079 Ang= 0.17 deg. B after Tr= -0.000330 0.005756 -0.000600 Rot= 0.999987 0.005071 0.000481 -0.000588 Ang= 0.59 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 4.00D-15 for 3522. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3522 3080. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1347 227. Error on total polarization charges = 0.02214 SCF Done: E(RB3LYP) = -1795.81937840 A.U. after 15 cycles NFock= 15 Conv=0.13D-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 -0.002417975 0.005676527 0.001974669 2 9 -0.001971019 -0.002760536 0.001683297 3 9 0.000168598 -0.000009284 -0.000416520 4 8 0.001533758 -0.002683106 -0.000848014 5 7 0.005051068 0.003240982 -0.003762710 6 7 -0.003691439 0.001509088 0.005206636 7 7 -0.013337739 0.002980649 0.005037021 8 7 0.012415722 0.004534223 0.003776106 9 7 -0.003834376 -0.008911141 0.000612542 10 6 -0.001689684 0.005733066 0.002818967 11 6 0.000966006 0.000465161 -0.005766034 12 6 0.003197570 -0.002456072 0.007145168 13 6 0.001398023 0.000438596 -0.003402569 14 6 -0.000177180 0.002218464 0.000909755 15 6 0.006962054 -0.005255230 -0.001572238 16 6 0.002354035 0.001486571 0.000034312 17 6 0.002473614 -0.001819324 0.003461367 18 6 0.002099230 0.004468655 -0.002058597 19 6 -0.003293300 -0.000517037 -0.001823766 20 6 -0.001611720 -0.000360657 -0.000213604 21 6 -0.003762633 -0.015147841 -0.002512610 22 6 -0.003559567 -0.006973971 -0.000875828 23 6 0.001948513 0.000456155 0.001748454 24 6 -0.002919286 0.000633556 -0.001916909 25 6 0.000109305 0.006917805 -0.014865209 26 6 0.003585752 0.003181081 -0.002862522 27 6 -0.000125826 0.000358984 -0.000580061 28 6 -0.005400808 -0.001348377 -0.000895660 29 6 0.000388482 -0.002671562 0.003475707 30 6 0.001087628 -0.005565467 -0.000561017 31 6 0.005110644 0.016075062 -0.000958235 32 1 -0.001750229 -0.001409580 0.001651663 33 1 0.000657501 -0.000717227 -0.000109338 34 1 0.000530859 -0.000553869 0.000185443 35 1 -0.000270855 0.000059569 0.000696236 36 1 -0.001447059 0.000258947 -0.000228521 37 1 0.000107723 0.000049976 -0.000257695 38 1 -0.004387285 -0.002020397 0.005354789 39 1 0.000539142 0.000761476 -0.001801442 40 1 0.000839943 0.000119158 0.000313525 41 1 0.000590959 0.000149970 0.000264357 42 1 -0.001165574 -0.001233360 0.000654182 43 1 -0.000238263 -0.000115551 -0.001834054 44 1 -0.000734547 0.002240323 -0.000247969 45 1 0.002408913 -0.001695490 0.003366853 46 1 -0.000090134 0.000043012 0.000721662 47 1 0.000750863 -0.000186636 0.000264761 48 1 0.000600591 0.000354660 -0.000986349 ------------------------------------------------------------------- Cartesian Forces: Max 0.016075062 RMS 0.003800459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012410198 RMS 0.002718170 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 19 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99882. Iteration 1 RMS(Cart)= 0.10014959 RMS(Int)= 0.00473881 Iteration 2 RMS(Cart)= 0.00782844 RMS(Int)= 0.00004046 Iteration 3 RMS(Cart)= 0.00006553 RMS(Int)= 0.00000046 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32953 -0.00100 0.00124 0.00000 0.00124 3.33077 R2 3.25922 -0.00021 -0.00643 0.00000 -0.00643 3.25278 R3 2.57652 0.00125 0.00265 0.00000 0.00265 2.57917 R4 2.56325 -0.00009 0.00108 0.00000 0.00108 2.56433 R5 2.68566 -0.00659 -0.00412 0.00000 -0.00412 2.68154 R6 1.83922 -0.00224 0.00249 0.00000 0.00249 1.84171 R7 2.57959 0.00476 -0.00739 0.00000 -0.00739 2.57220 R8 2.73570 0.00552 0.02330 0.00000 0.02330 2.75900 R9 2.55187 -0.00543 -0.00987 0.00000 -0.00987 2.54200 R10 2.46349 -0.00414 -0.01153 0.00000 -0.01153 2.45195 R11 2.61582 -0.00211 -0.00168 0.00000 -0.00168 2.61414 R12 2.50260 -0.00106 -0.00104 0.00000 -0.00104 2.50156 R13 2.49789 0.00736 0.00870 0.00000 0.00870 2.50659 R14 2.56679 -0.00011 -0.00010 0.00000 -0.00010 2.56670 R15 2.19313 -0.00700 -0.00652 0.00000 -0.00652 2.18660 R16 2.98423 -0.00253 -0.01285 0.00000 -0.01285 2.97138 R17 2.95046 -0.00335 -0.01411 0.00000 -0.01411 2.93635 R18 2.92506 -0.00297 -0.00779 0.00000 -0.00779 2.91726 R19 2.91652 -0.00266 -0.00807 0.00000 -0.00807 2.90845 R20 2.85471 0.00080 0.00323 0.00000 0.00323 2.85794 R21 2.05392 0.00275 0.00806 0.00000 0.00806 2.06198 R22 2.05856 0.00049 0.00166 0.00000 0.00166 2.06022 R23 2.05333 0.00018 0.00191 0.00000 0.00191 2.05524 R24 2.63576 0.00246 0.00147 0.00000 0.00147 2.63723 R25 2.64995 -0.00261 -0.00576 0.00000 -0.00576 2.64420 R26 2.06023 -0.00065 -0.00189 0.00000 -0.00189 2.05833 R27 2.05942 0.00134 0.00301 0.00000 0.00301 2.06242 R28 2.06351 -0.00009 -0.00004 0.00000 -0.00004 2.06348 R29 2.61265 0.00148 0.00491 0.00000 0.00491 2.61756 R30 2.63142 -0.00010 0.00095 0.00000 0.00095 2.63237 R31 2.03876 0.00187 0.00444 0.00000 0.00444 2.04320 R32 2.59152 0.00104 0.00269 0.00000 0.00269 2.59421 R33 2.78553 0.00157 -0.00022 0.00000 -0.00022 2.78531 R34 2.62140 -0.00183 -0.00494 0.00000 -0.00494 2.61645 R35 2.04516 -0.00032 -0.00096 0.00000 -0.00096 2.04420 R36 2.61679 -0.00101 -0.00172 0.00000 -0.00172 2.61507 R37 2.04655 -0.00044 -0.00140 0.00000 -0.00140 2.04515 R38 2.03543 0.00152 0.00340 0.00000 0.00340 2.03883 R39 2.04096 -0.00160 -0.00360 0.00000 -0.00360 2.03737 R40 2.64677 0.00383 0.00969 0.00000 0.00969 2.65646 R41 2.65530 -0.00070 -0.00081 0.00000 -0.00081 2.65449 R42 2.03679 0.00177 0.00277 0.00000 0.00277 2.03957 R43 2.62544 -0.00237 -0.00700 0.00000 -0.00700 2.61844 R44 2.03532 0.00360 0.01037 0.00000 0.01037 2.04569 R45 2.62087 0.00025 0.00058 0.00000 0.00058 2.62145 R46 2.04501 -0.00032 -0.00138 0.00000 -0.00138 2.04363 R47 2.65495 -0.00088 -0.00086 0.00000 -0.00086 2.65409 R48 2.04334 0.00050 0.00263 0.00000 0.00263 2.04598 R49 2.65550 -0.00149 -0.00452 0.00000 -0.00452 2.65099 R50 2.04278 0.00108 0.00345 0.00000 0.00345 2.04624 R51 2.69370 0.00337 0.00464 0.00000 0.00464 2.69834 A1 1.56619 -0.00248 -0.00710 0.00000 -0.00709 1.55909 A2 1.95016 -0.01241 -0.06144 0.00000 -0.06144 1.88872 A3 2.05148 0.00963 0.05436 0.00000 0.05436 2.10583 A4 1.91057 -0.00396 -0.00477 0.00000 -0.00477 1.90580 A5 2.31847 -0.00574 -0.04693 0.00000 -0.04693 2.27154 A6 1.95651 0.00225 0.00885 0.00000 0.00885 1.96536 A7 1.77270 0.01019 0.02551 0.00000 0.02551 1.79821 A8 1.77845 0.00778 0.02021 0.00000 0.02021 1.79866 A9 1.88114 0.00055 -0.00980 0.00000 -0.00980 1.87134 A10 1.92591 -0.00439 -0.02339 0.00000 -0.02339 1.90253 A11 1.92723 -0.00008 -0.00209 0.00000 -0.00209 1.92514 A12 1.88174 0.00532 0.04009 0.00000 0.04009 1.92183 A13 1.92345 -0.00397 -0.01487 0.00000 -0.01487 1.90858 A14 1.92341 0.00259 0.01003 0.00000 0.01003 1.93344 A15 1.96712 -0.00397 -0.01727 0.00000 -0.01727 1.94985 A16 1.97287 0.00226 0.00985 0.00000 0.00985 1.98273 A17 1.84823 0.00078 0.00502 0.00000 0.00503 1.85326 A18 1.91607 0.00125 0.00664 0.00000 0.00664 1.92271 A19 1.89023 0.00049 -0.00302 0.00000 -0.00302 1.88721 A20 1.86335 -0.00072 -0.00113 0.00000 -0.00113 1.86222 A21 1.99728 -0.00948 -0.03623 0.00000 -0.03623 1.96104 A22 1.86913 0.00308 0.01700 0.00000 0.01700 1.88613 A23 1.87600 0.00379 -0.00428 0.00000 -0.00428 1.87172 A24 1.89408 0.00160 0.00364 0.00000 0.00364 1.89773 A25 1.92999 0.00256 0.01475 0.00000 0.01475 1.94474 A26 1.89424 -0.00128 0.00661 0.00000 0.00661 1.90085 A27 2.14549 0.00498 0.00604 0.00000 0.00604 2.15153 A28 2.11601 -0.00519 -0.00682 0.00000 -0.00682 2.10919 A29 2.02167 0.00022 0.00075 0.00000 0.00075 2.02243 A30 1.93670 -0.00049 -0.00199 0.00000 -0.00199 1.93471 A31 1.93759 -0.00085 -0.00503 0.00000 -0.00503 1.93256 A32 1.90765 0.00057 0.00608 0.00000 0.00608 1.91374 A33 1.89863 0.00051 0.00048 0.00000 0.00048 1.89912 A34 1.89605 -0.00000 -0.00118 0.00000 -0.00118 1.89487 A35 1.88606 0.00029 0.00176 0.00000 0.00176 1.88782 A36 1.97299 0.00165 0.00397 0.00000 0.00397 1.97696 A37 2.10236 -0.00020 -0.00193 0.00000 -0.00193 2.10043 A38 2.20486 -0.00135 0.00026 0.00000 0.00026 2.20512 A39 2.07324 0.00458 0.01181 0.00000 0.01181 2.08505 A40 2.04184 -0.00322 -0.00934 0.00000 -0.00934 2.03250 A41 2.16793 -0.00134 -0.00229 0.00000 -0.00229 2.16564 A42 2.13521 0.00039 0.00091 0.00000 0.00091 2.13613 A43 2.05512 0.00058 0.01002 0.00000 0.01002 2.06514 A44 2.09275 -0.00097 -0.01087 0.00000 -0.01087 2.08188 A45 2.01147 -0.00371 -0.01531 0.00000 -0.01531 1.99616 A46 2.08520 -0.00049 -0.00230 0.00000 -0.00230 2.08290 A47 2.18606 0.00423 0.01807 0.00000 0.01807 2.20413 A48 2.04298 0.00006 -0.00012 0.00000 -0.00012 2.04286 A49 2.12218 -0.00090 -0.00949 0.00000 -0.00949 2.11269 A50 2.11802 0.00084 0.00962 0.00000 0.00962 2.12764 A51 2.06441 0.00006 -0.00052 0.00000 -0.00052 2.06390 A52 2.12287 -0.00053 -0.00443 0.00000 -0.00443 2.11843 A53 2.09590 0.00047 0.00495 0.00000 0.00495 2.10085 A54 1.93306 -0.00208 -0.00721 0.00000 -0.00721 1.92585 A55 2.14051 0.00096 0.00635 0.00000 0.00635 2.14686 A56 2.20879 0.00132 0.00168 0.00000 0.00168 2.21047 A57 1.91292 0.00269 0.01423 0.00000 0.01423 1.92715 A58 2.09768 -0.00042 0.00370 0.00000 0.00370 2.10138 A59 2.27165 -0.00216 -0.01700 0.00000 -0.01700 2.25465 A60 2.06336 0.00023 0.00234 0.00000 0.00234 2.06570 A61 2.08570 -0.00085 -0.00364 0.00000 -0.00364 2.08206 A62 2.13410 0.00062 0.00133 0.00000 0.00133 2.13542 A63 2.10514 0.00393 0.01644 0.00000 0.01644 2.12157 A64 2.10079 -0.00172 -0.00652 0.00000 -0.00652 2.09427 A65 2.07725 -0.00220 -0.00991 0.00000 -0.00991 2.06734 A66 2.02656 -0.01142 -0.03031 0.00000 -0.03031 1.99625 A67 2.10211 0.00725 0.02505 0.00000 0.02505 2.12716 A68 2.15401 0.00426 0.00577 0.00000 0.00577 2.15978 A69 2.11104 0.00016 0.00150 0.00000 0.00150 2.11254 A70 2.08032 0.00256 0.02145 0.00000 0.02145 2.10177 A71 2.09182 -0.00271 -0.02296 0.00000 -0.02296 2.06886 A72 2.10981 0.00026 0.00254 0.00000 0.00254 2.11235 A73 2.08491 -0.00072 -0.00580 0.00000 -0.00580 2.07911 A74 2.08846 0.00046 0.00326 0.00000 0.00326 2.09172 A75 2.08291 0.00205 0.00980 0.00000 0.00980 2.09271 A76 2.10219 -0.00101 -0.00556 0.00000 -0.00556 2.09663 A77 2.09804 -0.00104 -0.00419 0.00000 -0.00419 2.09384 A78 2.08412 0.00194 0.00858 0.00000 0.00858 2.09271 A79 2.09935 -0.00042 -0.00205 0.00000 -0.00205 2.09730 A80 2.09970 -0.00151 -0.00652 0.00000 -0.00652 2.09318 A81 2.10120 -0.00220 -0.01249 0.00000 -0.01249 2.08872 A82 2.08646 0.00273 0.01024 0.00000 0.01024 2.09670 A83 2.09549 -0.00052 0.00227 0.00000 0.00227 2.09776 A84 3.16274 -0.00110 -0.02144 0.00000 -0.02144 3.14130 A85 2.96212 0.01173 0.17908 0.00000 0.17908 3.14119 D1 0.08136 -0.00341 -0.07222 0.00000 -0.07222 0.00914 D2 -3.13802 -0.00225 -0.03161 0.00000 -0.03161 3.11355 D3 -0.08000 0.00336 0.07460 0.00000 0.07460 -0.00539 D4 3.10350 0.00104 0.03145 0.00000 0.03145 3.13496 D5 -2.58938 -0.00362 -0.18697 0.00000 -0.18697 -2.77634 D6 -0.53876 0.00065 -0.15754 0.00000 -0.15754 -0.69630 D7 1.59194 0.00092 -0.16180 0.00000 -0.16180 1.43015 D8 3.03290 0.00140 0.10988 0.00000 0.10988 -3.14041 D9 -0.04031 0.00258 0.03667 0.00000 0.03667 -0.00365 D10 -1.10426 0.00120 0.09937 0.00000 0.09937 -1.00489 D11 0.99567 -0.00051 0.09319 0.00000 0.09319 1.08886 D12 3.02821 0.00146 0.10739 0.00000 0.10739 3.13560 D13 1.94937 0.00002 0.19331 0.00000 0.19331 2.14267 D14 -2.23389 -0.00168 0.18713 0.00000 0.18713 -2.04676 D15 -0.20135 0.00028 0.20133 0.00000 0.20133 -0.00002 D16 0.07769 -0.00597 -0.07762 0.00000 -0.07762 0.00007 D17 -3.10498 -0.00100 -0.03203 0.00000 -0.03203 -3.13701 D18 -2.98119 -0.00540 -0.16577 0.00000 -0.16577 3.13622 D19 0.11933 -0.00043 -0.12018 0.00000 -0.12018 -0.00086 D20 -0.05787 0.00227 0.04766 0.00000 0.04766 -0.01021 D21 -3.11622 0.00095 0.00425 0.00000 0.00425 -3.11196 D22 -0.00618 0.00042 0.01222 0.00000 0.01222 0.00604 D23 -3.11692 -0.00045 -0.01798 0.00000 -0.01798 -3.13490 D24 -0.00836 0.00114 0.01452 0.00000 0.01452 0.00616 D25 -3.11676 -0.00204 -0.02178 0.00000 -0.02178 -3.13854 D26 -0.07585 0.00548 0.07930 0.00000 0.07930 0.00345 D27 3.10880 0.00028 0.03152 0.00000 0.03152 3.14032 D28 0.05283 -0.00440 -0.05899 0.00000 -0.05899 -0.00616 D29 -3.12304 -0.00107 -0.02153 0.00000 -0.02153 3.13861 D30 -0.91032 -0.00067 -0.01180 0.00000 -0.01180 -0.92212 D31 1.27509 -0.00038 -0.00898 0.00000 -0.00898 1.26611 D32 -2.97394 0.00042 -0.00188 0.00000 -0.00188 -2.97582 D33 -2.98931 0.00132 -0.00039 0.00000 -0.00039 -2.98970 D34 -0.80390 0.00161 0.00243 0.00000 0.00243 -0.80147 D35 1.23026 0.00242 0.00953 0.00000 0.00953 1.23978 D36 1.19392 -0.00277 -0.02870 0.00000 -0.02870 1.16522 D37 -2.90385 -0.00248 -0.02588 0.00000 -0.02588 -2.92973 D38 -0.86970 -0.00167 -0.01878 0.00000 -0.01878 -0.88848 D39 1.15282 -0.00149 -0.01254 0.00000 -0.01255 1.14027 D40 -0.93318 -0.00046 -0.01355 0.00000 -0.01355 -0.94673 D41 -3.00902 -0.00139 -0.03290 0.00000 -0.03290 -3.04192 D42 -3.08012 -0.00016 -0.01447 0.00000 -0.01447 -3.09459 D43 1.11707 0.00087 -0.01548 0.00000 -0.01548 1.10159 D44 -0.95877 -0.00006 -0.03482 0.00000 -0.03482 -0.99359 D45 -0.98014 -0.00020 -0.00100 0.00000 -0.00100 -0.98114 D46 -3.06614 0.00083 -0.00201 0.00000 -0.00201 -3.06814 D47 1.14120 -0.00010 -0.02135 0.00000 -0.02135 1.11986 D48 -3.08339 -0.00041 -0.02108 0.00000 -0.02108 -3.10446 D49 0.05190 0.00016 -0.00487 0.00000 -0.00487 0.04702 D50 1.12347 0.00146 0.00138 0.00000 0.00138 1.12485 D51 -2.02443 0.00203 0.01758 0.00000 0.01758 -2.00685 D52 -0.95121 -0.00425 -0.04520 0.00000 -0.04520 -0.99641 D53 2.18408 -0.00368 -0.02900 0.00000 -0.02900 2.15507 D54 1.12711 0.00057 0.00076 0.00000 0.00076 1.12787 D55 -0.98656 0.00084 0.00488 0.00000 0.00488 -0.98168 D56 -3.06541 0.00063 0.00196 0.00000 0.00196 -3.06346 D57 -1.08886 -0.00038 -0.00430 0.00000 -0.00430 -1.09316 D58 3.08066 -0.00011 -0.00018 0.00000 -0.00018 3.08048 D59 1.00180 -0.00032 -0.00310 0.00000 -0.00310 0.99870 D60 -3.11724 -0.00047 -0.00487 0.00000 -0.00487 -3.12211 D61 1.05227 -0.00021 -0.00075 0.00000 -0.00075 1.05153 D62 -1.02658 -0.00041 -0.00367 0.00000 -0.00367 -1.03025 D63 1.93850 0.00079 -0.01657 0.00000 -0.01657 1.92193 D64 -1.29197 0.00227 0.02990 0.00000 0.02990 -1.26207 D65 -2.13195 -0.00176 -0.02666 0.00000 -0.02666 -2.15862 D66 0.92076 -0.00028 0.01981 0.00000 0.01981 0.94057 D67 -0.08669 -0.00093 -0.02739 0.00000 -0.02739 -0.11408 D68 2.96602 0.00055 0.01908 0.00000 0.01908 2.98510 D69 0.02473 -0.00092 -0.01813 0.00000 -0.01813 0.00660 D70 -3.13760 0.00013 0.00211 0.00000 0.00211 -3.13549 D71 -3.11087 -0.00144 -0.03356 0.00000 -0.03356 3.13875 D72 0.00999 -0.00040 -0.01332 0.00000 -0.01332 -0.00334 D73 3.13604 0.00001 -0.00052 0.00000 -0.00052 3.13552 D74 0.00979 -0.00037 -0.00667 0.00000 -0.00667 0.00312 D75 -0.01144 0.00057 0.01456 0.00000 0.01456 0.00312 D76 -3.13769 0.00018 0.00840 0.00000 0.00840 -3.12928 D77 3.12040 0.00108 0.02228 0.00000 0.02228 -3.14050 D78 -0.01553 0.00089 0.01706 0.00000 0.01706 0.00152 D79 -0.00080 -0.00004 0.00237 0.00000 0.00237 0.00157 D80 -3.13673 -0.00022 -0.00285 0.00000 -0.00285 -3.13959 D81 0.00383 -0.00030 -0.00506 0.00000 -0.00506 -0.00123 D82 -3.13461 -0.00028 -0.00566 0.00000 -0.00566 -3.14027 D83 3.12976 0.00011 0.00133 0.00000 0.00133 3.13109 D84 -0.00868 0.00013 0.00073 0.00000 0.00073 -0.00795 D85 0.06710 -0.00288 -0.06608 0.00000 -0.06608 0.00103 D86 -3.12189 -0.00018 -0.01729 0.00000 -0.01729 -3.13918 D87 -3.10737 -0.00207 -0.03390 0.00000 -0.03390 -3.14127 D88 -0.01318 0.00063 0.01489 0.00000 0.01489 0.00171 D89 -2.91430 0.00052 -0.15613 0.00000 -0.15613 -3.07043 D90 0.23226 0.00032 -0.16023 0.00000 -0.16023 0.07203 D91 0.26146 -0.00027 -0.18956 0.00000 -0.18956 0.07189 D92 -2.87517 -0.00047 -0.19366 0.00000 -0.19366 -3.06883 D93 -3.14103 -0.00003 -0.00040 0.00000 -0.00040 -3.14143 D94 -0.00771 0.00034 0.00829 0.00000 0.00829 0.00057 D95 -0.00508 0.00014 0.00481 0.00000 0.00481 -0.00027 D96 3.12824 0.00051 0.01349 0.00000 0.01349 -3.14145 D97 3.13947 0.00022 0.00181 0.00000 0.00181 3.14128 D98 0.00625 -0.00017 -0.00698 0.00000 -0.00698 -0.00072 D99 -0.00522 0.00019 0.00238 0.00000 0.00238 -0.00283 D100 -3.13844 -0.00020 -0.00640 0.00000 -0.00640 3.13834 D101 -3.12882 -0.00018 -0.00928 0.00000 -0.00928 -3.13809 D102 0.01363 0.00015 -0.00530 0.00000 -0.00530 0.00833 D103 0.00787 0.00002 -0.00523 0.00000 -0.00523 0.00264 D104 -3.13287 0.00035 -0.00126 0.00000 -0.00126 -3.13412 D105 3.12986 0.00021 0.00893 0.00000 0.00893 3.13879 D106 -0.01197 0.00028 0.01005 0.00000 0.01005 -0.00192 D107 -0.00685 0.00000 0.00489 0.00000 0.00489 -0.00196 D108 3.13451 0.00007 0.00600 0.00000 0.00600 3.14052 D109 -0.00735 0.00019 0.00583 0.00000 0.00583 -0.00152 D110 -3.13813 -0.00004 -0.00256 0.00000 -0.00256 -3.14069 D111 3.13339 -0.00014 0.00194 0.00000 0.00194 3.13533 D112 0.00260 -0.00037 -0.00644 0.00000 -0.00644 -0.00384 D113 0.00532 -0.00023 -0.00515 0.00000 -0.00515 0.00017 D114 -3.14127 0.00015 0.00081 0.00000 0.00081 -3.14046 D115 -3.13604 -0.00030 -0.00627 0.00000 -0.00627 3.14087 D116 0.00056 0.00008 -0.00032 0.00000 -0.00032 0.00024 D117 0.00572 -0.00045 -0.00605 0.00000 -0.00605 -0.00032 D118 -3.12791 -0.00067 -0.01396 0.00000 -0.01396 3.14131 D119 3.13654 -0.00022 0.00231 0.00000 0.00231 3.13885 D120 0.00290 -0.00044 -0.00560 0.00000 -0.00560 -0.00269 D121 -0.00473 0.00047 0.00572 0.00000 0.00572 0.00099 D122 3.12886 0.00071 0.01367 0.00000 0.01367 -3.14065 D123 -3.14133 0.00009 -0.00023 0.00000 -0.00023 -3.14156 D124 -0.00773 0.00033 0.00772 0.00000 0.00772 -0.00001 Item Value Threshold Converged? Maximum Force 0.012410 0.000450 NO RMS Force 0.002718 0.000300 NO Maximum Displacement 0.455461 0.001800 NO RMS Displacement 0.099577 0.001200 NO Predicted change in Energy=-5.965721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750294 -1.705314 2.553186 2 9 0 -3.579346 -1.147103 1.750431 3 9 0 -7.062188 -1.201064 -1.393266 4 8 0 -0.921384 0.299222 -1.306746 5 7 0 -2.140680 2.082176 0.707590 6 7 0 1.561540 -1.012039 0.216836 7 7 0 -1.827356 2.806928 -0.401142 8 7 0 -3.448700 3.841161 0.774846 9 7 0 8.716038 0.911252 -1.616285 10 6 0 -1.589367 -0.201780 -0.159409 11 6 0 -0.888642 -1.553266 0.234120 12 6 0 -1.451647 0.827777 0.996227 13 6 0 -3.075519 -0.470302 -0.479429 14 6 0 -0.813405 -2.523964 -0.957879 15 6 0 0.483076 -1.369018 0.843759 16 6 0 -3.992439 -0.926931 0.468380 17 6 0 -3.578441 -0.273328 -1.770229 18 6 0 2.668277 -0.967380 1.045553 19 6 0 -5.327220 -1.179877 0.198136 20 6 0 -4.911511 -0.512253 -2.096209 21 6 0 -3.108506 2.717642 1.392412 22 6 0 2.413699 -1.312180 2.349730 23 6 0 -5.759242 -0.961881 -1.099116 24 6 0 3.973184 -0.570194 0.487070 25 6 0 -2.641091 3.847673 -0.317185 26 6 0 5.143449 -0.590118 1.265645 27 6 0 4.067634 -0.158379 -0.852578 28 6 0 6.364004 -0.210539 0.730758 29 6 0 5.284138 0.223120 -1.399322 30 6 0 6.443570 0.200382 -0.609911 31 6 0 7.698786 0.592892 -1.166035 32 1 0 -1.515041 -2.007929 1.003221 33 1 0 -0.394367 1.048984 1.143906 34 1 0 -1.863697 0.439956 1.925018 35 1 0 -0.179987 -2.120677 -1.746897 36 1 0 -1.807859 -2.711813 -1.366414 37 1 0 -0.394780 -3.477388 -0.629128 38 1 0 -1.097565 1.255769 -1.368414 39 1 0 -2.899245 0.068927 -2.538720 40 1 0 -5.996219 -1.531622 0.972009 41 1 0 -5.282826 -0.355482 -3.100601 42 1 0 -3.522385 2.338433 2.313790 43 1 0 3.091200 -1.356625 3.187214 44 1 0 -2.646472 4.628545 -1.062224 45 1 0 5.108539 -0.908561 2.299692 46 1 0 3.174291 -0.139866 -1.461773 47 1 0 7.256277 -0.232334 1.343602 48 1 0 5.340736 0.539181 -2.433443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438671 0.000000 3 F 8.767191 4.692114 0.000000 4 O 4.659586 4.301505 6.322011 0.000000 5 N 5.109701 3.685854 6.278098 2.953499 0.000000 6 N 2.568518 5.366458 8.774785 3.194623 4.849891 7 N 5.977680 4.830434 6.667216 2.815935 1.361148 8 N 7.180351 5.084448 6.571304 4.823452 2.193050 9 N 9.363972 12.913096 15.920554 9.661796 11.164219 10 C 3.884945 2.915671 5.698486 1.419009 2.504414 11 C 2.843817 3.115133 6.394146 2.409782 3.874043 12 C 3.699894 2.999346 6.426823 2.421618 1.459998 13 C 5.035757 2.384151 4.154834 2.432472 2.966156 14 C 3.929748 4.108664 6.402102 2.846708 5.074641 15 C 1.762566 4.168281 7.871690 3.062712 4.337439 16 C 5.238875 1.364836 3.600588 3.753119 3.541321 17 C 6.283347 3.627469 3.624816 2.757278 3.708793 18 C 2.548756 6.289828 10.034161 4.474735 5.704391 19 C 6.539000 2.337896 2.354384 4.885058 4.588526 20 C 7.422688 4.119992 2.365164 4.147633 4.719095 21 C 5.983333 3.909747 6.224779 4.232931 1.345170 22 C 1.721298 6.025197 10.188955 5.204730 5.912753 23 C 7.501070 3.592516 1.356983 5.003834 5.062060 24 C 3.993038 7.679168 11.212186 5.284927 6.668061 25 C 7.111694 5.486633 6.796602 4.065480 2.101797 26 C 4.711818 8.753993 12.506823 6.647579 7.778889 27 C 4.999698 8.138153 11.191626 5.030504 6.782137 28 C 6.088459 10.039277 13.629206 7.582094 8.808333 29 C 6.316401 9.505777 12.428198 6.206679 7.938709 30 C 6.786033 10.384882 13.600853 7.398506 8.886299 31 C 8.209500 11.778353 14.871323 8.626318 10.126378 32 H 2.761468 2.358113 6.096312 3.318331 4.148226 33 H 3.298860 3.915963 7.480628 2.616406 2.075444 34 H 3.439437 2.343649 6.381870 3.369281 2.062944 35 H 4.419124 4.973408 6.952369 2.568913 5.247171 36 H 4.787531 3.911675 5.467271 3.139384 5.233985 37 H 3.818188 4.608035 7.086599 3.872888 5.978607 38 H 5.249909 4.654055 6.450844 0.974590 2.465935 39 H 6.511112 4.509777 4.500560 2.341523 3.894499 40 H 6.931503 2.568087 2.615356 5.856506 5.290996 41 H 8.377702 5.202021 2.606939 4.761170 5.506141 42 H 5.887698 3.531229 6.229006 4.902231 2.134163 43 H 2.450187 6.826744 11.139852 6.248067 6.733978 44 H 8.045308 6.491486 7.320689 4.666772 3.141984 45 H 4.437722 8.708498 12.722032 7.129173 8.001905 46 H 4.944318 7.546151 10.291567 4.122061 6.155691 47 H 6.779424 10.881776 14.609837 8.612842 9.698674 48 H 7.139775 9.995810 12.567536 6.367196 8.259450 6 7 8 9 10 6 N 0.000000 7 N 5.143056 0.000000 8 N 6.997674 2.254183 0.000000 9 N 7.631920 10.781156 12.739024 0.000000 10 C 3.275103 3.027770 4.547012 10.467221 0.000000 11 C 2.509307 4.505111 5.995508 10.087008 1.572385 12 C 3.615477 2.451700 3.621838 10.498286 1.553850 13 C 4.720231 3.507745 4.505683 11.926523 1.543750 14 C 3.050613 5.454948 7.103657 10.151083 2.575308 15 C 1.297518 4.932180 6.527601 8.890057 2.581436 16 C 5.560324 4.402880 4.808770 13.008848 2.587415 17 C 5.559994 3.798509 4.839758 12.352374 2.560523 18 C 1.383341 6.045580 7.785419 6.869502 4.490613 19 C 6.890830 5.338800 5.391869 14.313561 3.880213 20 C 6.892050 4.837585 5.416178 13.710098 3.858008 21 C 6.091127 2.205935 1.326429 12.334307 3.638537 22 C 2.316355 6.520805 7.962720 7.771254 4.853175 23 C 7.438286 5.490975 5.649738 14.605129 4.341504 24 C 2.466633 6.770535 8.638706 5.395687 5.612098 25 C 6.447021 1.323769 1.358237 11.802314 4.186775 26 C 3.756073 7.931596 9.679987 4.829391 6.892924 27 C 2.855326 6.614208 8.668340 4.830633 5.699477 28 C 4.895934 8.802539 10.616373 3.507005 8.003036 29 C 4.242089 7.631892 9.699469 3.506926 6.997357 30 C 5.097812 8.674438 10.631549 2.585002 8.055605 31 C 6.492605 9.809913 11.772201 1.157100 9.376278 32 H 3.327995 5.025198 6.164661 10.957116 2.149280 33 H 2.988787 2.744266 4.154685 9.520352 2.165887 34 H 4.093706 3.318869 3.924707 11.166635 2.198162 35 H 2.849253 5.367138 7.251703 9.399410 2.861580 36 H 4.092526 5.602555 7.086524 11.132899 2.793719 37 H 3.258956 6.449564 8.053492 10.160790 3.518137 38 H 3.837553 1.968325 4.099470 9.822776 1.956531 39 H 5.353521 3.635221 5.050878 11.682260 2.729503 40 H 7.613145 6.171545 5.949414 15.136625 4.740140 41 H 7.634253 5.406310 5.999577 14.134214 4.723968 42 H 6.439657 3.234728 2.152201 12.932955 4.038063 43 H 3.358831 7.375884 8.695217 7.736644 5.868668 44 H 7.152590 2.103870 2.153688 11.967952 5.026389 45 H 4.114632 8.319015 9.905118 5.626779 7.169984 46 H 2.485835 5.901272 8.044567 5.642666 4.938869 47 H 5.857267 9.736203 11.467929 3.492795 8.972481 48 H 4.869557 7.788098 9.922217 3.492684 7.331207 11 12 13 14 15 11 C 0.000000 12 C 2.562644 0.000000 13 C 2.542517 2.549418 0.000000 14 C 1.539084 3.931928 3.092507 0.000000 15 C 1.512355 2.931264 3.901553 2.502132 0.000000 16 C 3.175016 3.132610 1.395562 3.832883 4.512935 17 C 3.590358 3.659094 1.399248 3.656597 4.952715 18 C 3.695045 4.494307 5.963543 4.307993 2.230950 19 C 4.454401 4.437081 2.456165 4.849481 5.849114 20 C 4.764201 4.830062 2.446754 4.705024 6.203146 21 C 4.950766 2.544353 3.697007 6.185935 5.468205 22 C 3.929299 4.620854 6.232529 4.777332 2.449181 23 C 5.084289 5.113581 2.797861 5.188579 6.550347 24 C 4.966666 5.625154 7.115358 5.368103 3.598084 25 C 5.704835 3.501371 4.342805 6.659480 6.190482 26 C 6.194983 6.751170 8.403039 6.645896 4.743812 27 C 5.262252 5.903647 7.159691 5.425093 4.146356 28 C 7.392594 7.888788 9.520327 7.727783 5.995011 29 C 6.627737 7.174613 8.438656 6.702341 5.533220 30 C 7.586106 8.081321 9.543579 7.759306 6.332745 31 C 8.961604 9.405369 10.848385 9.067277 7.743051 32 H 1.091151 2.836423 2.645305 2.145810 2.103831 33 H 2.800665 1.090221 3.483105 4.166420 2.589735 34 H 2.789767 1.087586 2.842261 4.266032 3.154180 35 H 2.179123 4.223178 3.565715 1.089223 2.777794 36 H 2.179197 4.270557 2.723614 1.091388 3.454902 37 H 2.165952 4.721567 4.031295 1.091944 2.717582 38 H 3.240747 2.429008 2.771628 3.812567 3.779106 39 H 3.789812 3.894515 2.136006 3.684138 4.994892 40 H 5.160648 5.120595 3.429805 5.618788 6.482603 41 H 5.644812 5.732542 3.428693 5.410111 7.059098 42 H 5.138769 2.882015 3.986321 6.456415 5.652424 43 H 4.959695 5.496317 7.228988 5.812953 3.506316 44 H 6.556314 4.484491 5.149949 7.384403 7.028343 45 H 6.375611 6.910133 8.654154 6.949152 4.871003 46 H 4.623979 5.327044 6.335165 4.673281 3.750858 47 H 8.325595 8.779092 10.494098 8.698745 6.886084 48 H 7.092206 7.614617 8.698884 7.030904 6.162641 16 17 18 19 20 16 C 0.000000 17 C 2.368535 0.000000 18 C 6.685798 6.887076 0.000000 19 C 1.385155 2.784693 8.043086 0.000000 20 C 2.755679 1.392991 8.217724 2.425397 0.000000 21 C 3.862394 4.378246 6.860824 4.641082 5.084636 22 C 6.687788 7.345681 1.372798 8.035465 8.606101 23 C 2.362172 2.383356 8.696131 1.384567 1.383837 24 C 7.973629 7.887368 1.473921 9.324844 9.252811 25 C 5.023952 4.469072 7.295970 5.723381 5.227684 26 C 9.176792 9.240576 2.513413 10.541456 10.602374 27 C 8.203681 7.701803 2.493108 9.508457 9.071764 28 C 10.384506 10.252370 3.785539 11.743425 11.628414 29 C 9.532356 8.884219 3.773253 10.822255 10.245862 30 C 10.551958 10.100072 4.284515 11.878954 11.474092 31 C 11.902349 11.326572 5.712407 13.216675 12.692760 32 H 2.755379 3.867620 4.310995 3.983283 4.835238 33 H 4.160132 4.514313 3.668131 5.495029 5.774114 34 H 2.919198 4.135695 4.826265 4.195471 5.134797 35 H 4.568071 3.868170 4.152165 5.582317 5.009628 36 H 3.365214 3.040433 5.375540 4.144942 3.873412 37 H 4.544503 4.658735 4.299653 5.503807 5.598680 38 H 4.064270 2.941827 4.995117 5.126055 4.266354 39 H 3.351038 1.081215 6.702108 3.865870 2.140748 40 H 2.152772 3.866371 8.683160 1.081742 3.410229 41 H 3.837874 2.163693 8.988051 3.400480 1.082246 42 H 3.780091 4.848056 7.131698 4.484632 5.431774 43 H 7.599648 8.380566 2.217451 8.935079 9.626573 44 H 5.917575 5.039663 8.000228 6.520175 5.712034 45 H 9.283418 9.614125 2.744304 10.648719 10.949083 46 H 7.463711 6.761091 2.688404 8.724254 8.119198 47 H 11.304075 11.273365 4.656058 12.671004 12.647756 48 H 9.883230 8.980632 4.638446 11.121406 10.311539 21 22 23 24 25 21 C 0.000000 22 C 6.902946 0.000000 23 C 5.174263 8.877737 0.000000 24 C 7.860015 2.540087 9.868613 0.000000 25 C 2.101944 7.699833 5.784987 7.994562 0.000000 26 C 8.891124 3.024590 11.162390 1.405736 9.099362 27 C 8.050370 3.784381 9.862752 1.404696 7.832119 28 C 9.936824 4.409035 12.283568 2.429970 9.932724 29 C 9.189825 4.965074 11.110832 2.430313 8.781666 30 C 10.079089 5.223713 12.267794 2.810687 9.793849 31 C 11.307420 6.627371 13.547704 4.238589 10.873233 32 H 5.002161 4.210956 4.850492 5.696851 6.107334 33 H 3.195735 3.861910 6.152772 4.704113 3.874947 34 H 2.649730 4.641818 5.126968 6.095677 4.152631 35 H 6.468448 4.915611 5.735025 4.964215 6.612285 36 H 6.227502 5.795710 4.329796 6.437577 6.694924 37 H 7.058989 4.631337 5.943578 5.364400 7.668099 38 H 3.715255 5.722581 5.169306 5.699953 3.194608 39 H 4.744816 7.350631 3.363719 7.536191 4.390988 40 H 5.154791 8.524846 2.161093 10.027388 6.469599 41 H 5.861649 9.479340 2.144909 9.929311 5.691457 42 H 1.078904 6.968885 5.248192 8.245034 3.158562 43 H 7.632648 1.078129 9.841685 2.947397 8.498511 44 H 3.144879 8.516982 6.398715 8.558449 1.079293 45 H 9.027310 2.725358 11.386983 2.165438 9.461848 46 H 7.468953 4.059603 8.978599 2.149744 7.143473 47 H 10.776524 5.062502 13.262837 3.409765 10.833401 48 H 9.527463 5.905407 11.280209 3.410324 8.895743 26 27 28 29 30 26 C 0.000000 27 C 2.414672 0.000000 28 C 1.385619 2.789801 0.000000 29 C 2.789838 1.387210 2.427223 0.000000 30 C 2.415143 2.415091 1.404486 1.402843 0.000000 31 C 3.720528 3.721280 2.454581 2.453910 1.427902 32 H 6.812822 6.166935 8.086049 7.548419 8.415362 33 H 5.776580 5.035189 6.887138 6.276582 7.110090 34 H 7.113080 6.576757 8.339332 7.886051 8.688725 35 H 6.305314 4.763686 7.253359 5.955742 7.109962 36 H 7.729813 6.426934 8.799651 7.675373 8.782896 37 H 6.526751 5.565869 7.629073 6.821809 7.764625 38 H 7.021098 5.380073 7.888700 6.464785 7.652312 39 H 8.921460 7.171621 9.827277 8.263762 9.540743 40 H 11.183240 10.319693 12.432963 11.659708 12.659015 41 H 11.306032 9.618918 12.261688 10.718670 12.000870 42 H 9.207154 8.594670 10.331696 9.788596 10.603751 43 H 2.914050 4.325406 4.249580 5.323616 5.299133 44 H 9.661070 8.248504 10.383650 9.078325 10.121367 45 H 1.082533 3.403390 2.127200 3.872239 3.387897 46 H 3.393982 1.081445 3.871234 2.141755 3.395529 47 H 2.144326 3.872482 1.082684 3.408871 2.159617 48 H 3.872659 2.146279 3.409007 1.082823 2.157845 31 32 33 34 35 31 C 0.000000 32 H 9.816544 0.000000 33 H 8.428699 3.258898 0.000000 34 H 10.050824 2.638827 1.771999 0.000000 35 H 8.353198 3.059122 4.295282 4.782748 0.000000 36 H 10.066654 2.489250 4.737432 4.557443 1.773183 37 H 9.075311 2.465534 4.861245 4.901731 1.770934 38 H 8.823613 4.055942 2.617059 3.478391 3.519317 39 H 10.699395 4.332978 4.560335 4.597280 3.579905 40 H 14.022765 4.506529 6.170075 4.676867 6.447324 41 H 13.159187 5.811037 6.624606 6.130254 5.566633 42 H 11.877322 4.963656 3.579917 2.550805 6.895250 43 H 6.631836 5.139210 4.702260 5.419580 5.969078 44 H 11.105027 7.041945 4.769931 5.203905 7.218333 45 H 4.579848 6.838220 5.953974 7.111326 6.768501 46 H 4.592978 5.617445 4.575833 6.098185 3.905905 47 H 2.678636 8.955703 7.759769 9.163184 8.271339 48 H 2.677611 8.080849 6.778550 8.420801 6.166407 36 37 38 39 40 36 H 0.000000 37 H 1.768188 0.000000 38 H 4.030661 4.841821 0.000000 39 H 3.209040 4.742915 2.454437 0.000000 40 H 4.939983 6.142130 6.102782 4.947547 0.000000 41 H 4.542587 6.304560 4.807600 2.485416 4.298650 42 H 6.479852 7.229554 4.539884 5.393127 4.785139 43 H 6.824430 5.586964 6.717448 8.408565 9.355156 44 H 7.394367 8.424004 3.724041 4.799380 7.301135 45 H 8.032970 6.742654 7.526955 9.406929 11.201187 46 H 5.607658 4.956877 4.495027 6.171811 9.589501 47 H 9.780111 8.541705 8.908207 10.876480 13.321220 48 H 7.925272 7.230805 6.565021 8.254061 12.017150 41 42 43 44 45 41 H 0.000000 42 H 6.298569 0.000000 43 H 10.519659 7.625997 0.000000 44 H 5.995488 4.172447 9.316699 0.000000 45 H 11.723887 9.221498 2.249025 10.104564 0.000000 46 H 8.617139 8.077271 4.806296 7.535162 4.298933 47 H 13.303956 11.123384 4.691568 11.290730 2.446257 48 H 10.682023 10.214130 6.343996 9.077369 4.955042 46 47 48 46 H 0.000000 47 H 4.953916 0.000000 48 H 2.469561 4.304718 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): 0.2701027 0.0615927 0.0586528 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 3072.9315265123 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.07D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-97453.chk" B after Tr= 0.000053 0.000012 -0.000171 Rot= 1.000000 0.000432 -0.000014 0.000140 Ang= 0.05 deg. B after Tr= 0.003348 -0.016675 -0.003507 Rot= 0.999999 -0.001058 0.000248 0.000061 Ang= -0.12 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 2478. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2844 2512. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 966. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3162 2933. Error on total polarization charges = 0.02225 SCF Done: E(RB3LYP) = -1795.82538593 A.U. after 7 cycles NFock= 7 Conv=0.21D-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 -0.000071710 0.000002792 -0.000092940 2 9 -0.000020976 0.000003965 -0.000034847 3 9 -0.000050707 -0.000010478 -0.000004831 4 8 0.000072471 0.000026336 -0.000034134 5 7 0.000004379 -0.000049358 0.000078780 6 7 0.000021506 0.000003475 0.000037611 7 7 0.000069758 -0.000014437 -0.000060310 8 7 0.000073662 -0.000055169 -0.000039211 9 7 -0.000091546 -0.000027633 0.000037886 10 6 -0.000018085 0.000008963 0.000097591 11 6 -0.000003510 -0.000016707 -0.000052066 12 6 0.000000620 0.000051922 -0.000016356 13 6 -0.000046482 0.000008209 -0.000166783 14 6 0.000014246 -0.000042808 -0.000053559 15 6 0.000033362 -0.000017460 0.000129972 16 6 -0.000047531 -0.000036494 0.000122643 17 6 0.000011503 -0.000002787 0.000023607 18 6 -0.000098244 -0.000018558 -0.000043688 19 6 0.000022816 -0.000011772 0.000050189 20 6 -0.000081978 -0.000030533 0.000027757 21 6 -0.000042832 0.000018277 -0.000027072 22 6 0.000060902 0.000006318 0.000051456 23 6 0.000124959 0.000053188 -0.000070841 24 6 0.000073152 0.000008503 0.000003317 25 6 -0.000092958 0.000045808 0.000090846 26 6 0.000037691 0.000018005 -0.000018282 27 6 -0.000007958 0.000029781 -0.000101285 28 6 -0.000072991 -0.000029485 0.000036188 29 6 0.000004589 -0.000021900 0.000069643 30 6 -0.000024184 0.000008908 -0.000042489 31 6 0.000103453 0.000034577 -0.000039450 32 1 0.000012958 -0.000001581 0.000013186 33 1 0.000005558 -0.000017971 -0.000028111 34 1 0.000006672 0.000016454 0.000001190 35 1 -0.000004482 0.000011858 0.000018082 36 1 0.000006829 0.000004107 0.000001539 37 1 -0.000014246 0.000010332 0.000002252 38 1 -0.000012942 0.000007873 -0.000002948 39 1 0.000026018 0.000009838 0.000027479 40 1 -0.000006544 -0.000000638 -0.000005881 41 1 -0.000011391 -0.000000778 0.000002202 42 1 -0.000009479 0.000021515 0.000011482 43 1 0.000024571 -0.000004653 -0.000018191 44 1 0.000001148 -0.000001147 0.000002119 45 1 -0.000006767 -0.000002577 0.000017856 46 1 0.000009372 -0.000006906 0.000017154 47 1 0.000018645 0.000000935 0.000005606 48 1 -0.000003298 0.000009890 -0.000024359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166783 RMS 0.000044453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103311 RMS 0.000022448 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99183. Iteration 1 RMS(Cart)= 0.00011626 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33077 -0.00008 0.00000 0.00000 0.00000 3.33077 R2 3.25278 0.00007 -0.00001 0.00000 -0.00001 3.25277 R3 2.57917 -0.00004 0.00000 0.00000 0.00000 2.57917 R4 2.56433 0.00005 0.00000 0.00000 0.00000 2.56433 R5 2.68154 0.00007 -0.00000 0.00000 -0.00000 2.68153 R6 1.84171 0.00001 0.00000 0.00000 0.00000 1.84171 R7 2.57220 0.00005 -0.00001 0.00000 -0.00001 2.57219 R8 2.75900 -0.00003 0.00003 0.00000 0.00003 2.75902 R9 2.54200 0.00002 -0.00001 0.00000 -0.00001 2.54199 R10 2.45195 -0.00001 -0.00001 0.00000 -0.00001 2.45194 R11 2.61414 -0.00006 -0.00000 0.00000 -0.00000 2.61413 R12 2.50156 0.00005 -0.00000 0.00000 -0.00000 2.50156 R13 2.50659 -0.00005 0.00001 0.00000 0.00001 2.50660 R14 2.56670 -0.00008 -0.00000 0.00000 -0.00000 2.56670 R15 2.18660 -0.00010 -0.00001 0.00000 -0.00001 2.18659 R16 2.97138 0.00004 -0.00002 0.00000 -0.00002 2.97136 R17 2.93635 0.00001 -0.00002 0.00000 -0.00002 2.93633 R18 2.91726 0.00009 -0.00001 0.00000 -0.00001 2.91726 R19 2.90845 0.00003 -0.00001 0.00000 -0.00001 2.90844 R20 2.85794 0.00003 0.00000 0.00000 0.00000 2.85794 R21 2.06198 0.00000 0.00001 0.00000 0.00001 2.06199 R22 2.06022 -0.00000 0.00000 0.00000 0.00000 2.06022 R23 2.05524 -0.00001 0.00000 0.00000 0.00000 2.05524 R24 2.63723 0.00010 0.00000 0.00000 0.00000 2.63723 R25 2.64420 -0.00004 -0.00001 0.00000 -0.00001 2.64419 R26 2.05833 -0.00001 -0.00000 0.00000 -0.00000 2.05833 R27 2.06242 -0.00001 0.00000 0.00000 0.00000 2.06243 R28 2.06348 -0.00001 -0.00000 0.00000 -0.00000 2.06348 R29 2.61756 -0.00003 0.00001 0.00000 0.00001 2.61757 R30 2.63237 0.00003 0.00000 0.00000 0.00000 2.63237 R31 2.04320 0.00000 0.00001 0.00000 0.00001 2.04320 R32 2.59421 0.00002 0.00000 0.00000 0.00000 2.59422 R33 2.78531 0.00005 -0.00000 0.00000 -0.00000 2.78531 R34 2.61645 0.00004 -0.00001 0.00000 -0.00001 2.61645 R35 2.04420 -0.00000 -0.00000 0.00000 -0.00000 2.04419 R36 2.61507 -0.00007 -0.00000 0.00000 -0.00000 2.61507 R37 2.04515 0.00000 -0.00000 0.00000 -0.00000 2.04515 R38 2.03883 0.00000 0.00000 0.00000 0.00000 2.03884 R39 2.03737 0.00000 -0.00000 0.00000 -0.00000 2.03736 R40 2.65646 -0.00001 0.00001 0.00000 0.00001 2.65647 R41 2.65449 0.00005 -0.00000 0.00000 -0.00000 2.65449 R42 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R43 2.61844 -0.00006 -0.00001 0.00000 -0.00001 2.61843 R44 2.04569 0.00002 0.00001 0.00000 0.00001 2.04570 R45 2.62145 -0.00003 0.00000 0.00000 0.00000 2.62145 R46 2.04363 -0.00002 -0.00000 0.00000 -0.00000 2.04363 R47 2.65409 0.00003 -0.00000 0.00000 -0.00000 2.65409 R48 2.04598 0.00002 0.00000 0.00000 0.00000 2.04598 R49 2.65099 -0.00002 -0.00001 0.00000 -0.00001 2.65098 R50 2.04624 0.00002 0.00000 0.00000 0.00000 2.04624 R51 2.69834 0.00001 0.00001 0.00000 0.00001 2.69835 A1 1.55909 -0.00000 -0.00001 0.00000 -0.00001 1.55908 A2 1.88872 -0.00001 -0.00007 0.00000 -0.00007 1.88865 A3 2.10583 -0.00002 0.00006 0.00000 0.00006 2.10590 A4 1.90580 -0.00001 -0.00001 0.00000 -0.00001 1.90579 A5 2.27154 0.00003 -0.00006 0.00000 -0.00006 2.27148 A6 1.96536 0.00002 0.00001 0.00000 0.00001 1.96537 A7 1.79821 -0.00004 0.00003 0.00000 0.00003 1.79824 A8 1.79866 0.00004 0.00002 0.00000 0.00002 1.79868 A9 1.87134 -0.00000 -0.00001 0.00000 -0.00001 1.87133 A10 1.90253 -0.00003 -0.00003 0.00000 -0.00003 1.90250 A11 1.92514 0.00001 -0.00000 0.00000 -0.00000 1.92514 A12 1.92183 0.00002 0.00005 0.00000 0.00005 1.92187 A13 1.90858 -0.00002 -0.00002 0.00000 -0.00002 1.90856 A14 1.93344 0.00002 0.00001 0.00000 0.00001 1.93345 A15 1.94985 0.00000 -0.00002 0.00000 -0.00002 1.94983 A16 1.98273 0.00000 0.00001 0.00000 0.00001 1.98274 A17 1.85326 0.00000 0.00001 0.00000 0.00001 1.85326 A18 1.92271 -0.00000 0.00001 0.00000 0.00001 1.92272 A19 1.88721 0.00001 -0.00000 0.00000 -0.00000 1.88721 A20 1.86222 -0.00001 -0.00000 0.00000 -0.00000 1.86222 A21 1.96104 0.00001 -0.00004 0.00000 -0.00004 1.96100 A22 1.88613 0.00001 0.00002 0.00000 0.00002 1.88615 A23 1.87172 -0.00002 -0.00001 0.00000 -0.00001 1.87171 A24 1.89773 -0.00003 0.00000 0.00000 0.00000 1.89773 A25 1.94474 0.00001 0.00002 0.00000 0.00002 1.94475 A26 1.90085 0.00001 0.00001 0.00000 0.00001 1.90086 A27 2.15153 -0.00002 0.00001 0.00000 0.00001 2.15153 A28 2.10919 0.00001 -0.00001 0.00000 -0.00001 2.10919 A29 2.02243 0.00002 0.00000 0.00000 0.00000 2.02243 A30 1.93471 -0.00002 -0.00000 0.00000 -0.00000 1.93471 A31 1.93256 0.00000 -0.00001 0.00000 -0.00001 1.93255 A32 1.91374 -0.00001 0.00001 0.00000 0.00001 1.91374 A33 1.89912 0.00001 0.00000 0.00000 0.00000 1.89912 A34 1.89487 0.00002 -0.00000 0.00000 -0.00000 1.89487 A35 1.88782 0.00000 0.00000 0.00000 0.00000 1.88782 A36 1.97696 0.00001 0.00000 0.00000 0.00000 1.97696 A37 2.10043 0.00004 -0.00000 0.00000 -0.00000 2.10043 A38 2.20512 -0.00005 0.00000 0.00000 0.00000 2.20512 A39 2.08505 0.00003 0.00001 0.00000 0.00001 2.08507 A40 2.03250 0.00000 -0.00001 0.00000 -0.00001 2.03248 A41 2.16564 -0.00003 -0.00000 0.00000 -0.00000 2.16564 A42 2.13613 -0.00000 0.00000 0.00000 0.00000 2.13613 A43 2.06514 -0.00004 0.00001 0.00000 0.00001 2.06516 A44 2.08188 0.00004 -0.00001 0.00000 -0.00001 2.08187 A45 1.99616 0.00000 -0.00002 0.00000 -0.00002 1.99614 A46 2.08290 0.00001 -0.00000 0.00000 -0.00000 2.08290 A47 2.20413 -0.00002 0.00002 0.00000 0.00002 2.20415 A48 2.04286 -0.00001 -0.00000 0.00000 -0.00000 2.04286 A49 2.11269 0.00001 -0.00001 0.00000 -0.00001 2.11268 A50 2.12764 -0.00000 0.00001 0.00000 0.00001 2.12765 A51 2.06390 -0.00001 -0.00000 0.00000 -0.00000 2.06389 A52 2.11843 0.00002 -0.00001 0.00000 -0.00001 2.11843 A53 2.10085 -0.00000 0.00001 0.00000 0.00001 2.10086 A54 1.92585 -0.00001 -0.00001 0.00000 -0.00001 1.92584 A55 2.14686 0.00003 0.00001 0.00000 0.00001 2.14687 A56 2.21047 -0.00002 0.00000 0.00000 0.00000 2.21047 A57 1.92715 -0.00004 0.00002 0.00000 0.00002 1.92717 A58 2.10138 0.00005 0.00000 0.00000 0.00000 2.10139 A59 2.25465 -0.00001 -0.00002 0.00000 -0.00002 2.25463 A60 2.06570 -0.00003 0.00000 0.00000 0.00000 2.06570 A61 2.08206 -0.00001 -0.00000 0.00000 -0.00000 2.08206 A62 2.13542 0.00004 0.00000 0.00000 0.00000 2.13542 A63 2.12157 -0.00004 0.00002 0.00000 0.00002 2.12159 A64 2.09427 0.00002 -0.00001 0.00000 -0.00001 2.09427 A65 2.06734 0.00002 -0.00001 0.00000 -0.00001 2.06733 A66 1.99625 0.00001 -0.00004 0.00000 -0.00004 1.99621 A67 2.12716 -0.00001 0.00003 0.00000 0.00003 2.12719 A68 2.15978 -0.00000 0.00001 0.00000 0.00001 2.15978 A69 2.11254 -0.00001 0.00000 0.00000 0.00000 2.11255 A70 2.10177 -0.00000 0.00003 0.00000 0.00003 2.10179 A71 2.06886 0.00001 -0.00003 0.00000 -0.00003 2.06884 A72 2.11235 -0.00003 0.00000 0.00000 0.00000 2.11236 A73 2.07911 0.00000 -0.00001 0.00000 -0.00001 2.07910 A74 2.09172 0.00003 0.00000 0.00000 0.00000 2.09173 A75 2.09271 0.00000 0.00001 0.00000 0.00001 2.09272 A76 2.09663 0.00000 -0.00001 0.00000 -0.00001 2.09662 A77 2.09384 -0.00001 -0.00000 0.00000 -0.00000 2.09384 A78 2.09271 0.00001 0.00001 0.00000 0.00001 2.09272 A79 2.09730 -0.00001 -0.00000 0.00000 -0.00000 2.09730 A80 2.09318 -0.00000 -0.00001 0.00000 -0.00001 2.09317 A81 2.08872 0.00000 -0.00001 0.00000 -0.00001 2.08870 A82 2.09670 -0.00001 0.00001 0.00000 0.00001 2.09672 A83 2.09776 0.00000 0.00000 0.00000 0.00000 2.09777 A84 3.14130 0.00000 -0.00003 0.00000 -0.00003 3.14127 A85 3.14119 0.00000 0.00021 0.00000 0.00021 3.14140 D1 0.00914 0.00000 -0.00008 0.00000 -0.00008 0.00906 D2 3.11355 -0.00000 -0.00004 0.00000 -0.00004 3.11352 D3 -0.00539 -0.00000 0.00009 0.00000 0.00009 -0.00531 D4 3.13496 0.00001 0.00004 0.00000 0.00004 3.13499 D5 -2.77634 -0.00001 -0.00022 0.00000 -0.00022 -2.77656 D6 -0.69630 -0.00001 -0.00018 0.00000 -0.00018 -0.69648 D7 1.43015 0.00000 -0.00019 0.00000 -0.00019 1.42996 D8 -3.14041 -0.00000 0.00013 0.00000 0.00013 -3.14027 D9 -0.00365 0.00000 0.00004 0.00000 0.00004 -0.00360 D10 -1.00489 0.00000 0.00012 0.00000 0.00012 -1.00477 D11 1.08886 -0.00002 0.00011 0.00000 0.00011 1.08897 D12 3.13560 -0.00001 0.00013 0.00000 0.00013 3.13573 D13 2.14267 0.00000 0.00023 0.00000 0.00023 2.14290 D14 -2.04676 -0.00002 0.00022 0.00000 0.00022 -2.04654 D15 -0.00002 -0.00001 0.00024 0.00000 0.00024 0.00022 D16 0.00007 -0.00000 -0.00009 0.00000 -0.00009 -0.00002 D17 -3.13701 0.00000 -0.00004 0.00000 -0.00004 -3.13705 D18 3.13622 0.00000 -0.00019 0.00000 -0.00019 3.13603 D19 -0.00086 0.00001 -0.00014 0.00000 -0.00014 -0.00099 D20 -0.01021 0.00000 0.00006 0.00000 0.00006 -0.01016 D21 -3.11196 0.00000 0.00001 0.00000 0.00001 -3.11196 D22 0.00604 -0.00000 0.00001 0.00000 0.00001 0.00605 D23 -3.13490 -0.00000 -0.00002 0.00000 -0.00002 -3.13492 D24 0.00616 -0.00000 0.00002 0.00000 0.00002 0.00618 D25 -3.13854 0.00000 -0.00003 0.00000 -0.00003 -3.13857 D26 0.00345 0.00000 0.00009 0.00000 0.00009 0.00354 D27 3.14032 -0.00000 0.00004 0.00000 0.00004 3.14036 D28 -0.00616 -0.00000 -0.00007 0.00000 -0.00007 -0.00623 D29 3.13861 -0.00000 -0.00003 0.00000 -0.00003 3.13859 D30 -0.92212 -0.00001 -0.00001 0.00000 -0.00001 -0.92213 D31 1.26611 -0.00001 -0.00001 0.00000 -0.00001 1.26610 D32 -2.97582 -0.00001 -0.00000 0.00000 -0.00000 -2.97582 D33 -2.98970 0.00002 -0.00000 0.00000 -0.00000 -2.98970 D34 -0.80147 0.00002 0.00000 0.00000 0.00000 -0.80147 D35 1.23978 0.00001 0.00001 0.00000 0.00001 1.23979 D36 1.16522 -0.00000 -0.00003 0.00000 -0.00003 1.16519 D37 -2.92973 -0.00000 -0.00003 0.00000 -0.00003 -2.92976 D38 -0.88848 -0.00001 -0.00002 0.00000 -0.00002 -0.88850 D39 1.14027 0.00001 -0.00001 0.00000 -0.00001 1.14026 D40 -0.94673 0.00001 -0.00002 0.00000 -0.00002 -0.94675 D41 -3.04192 0.00001 -0.00004 0.00000 -0.00004 -3.04196 D42 -3.09459 0.00000 -0.00002 0.00000 -0.00002 -3.09461 D43 1.10159 -0.00000 -0.00002 0.00000 -0.00002 1.10157 D44 -0.99359 -0.00000 -0.00004 0.00000 -0.00004 -0.99364 D45 -0.98114 0.00000 -0.00000 0.00000 -0.00000 -0.98114 D46 -3.06814 -0.00000 -0.00000 0.00000 -0.00000 -3.06814 D47 1.11986 -0.00000 -0.00002 0.00000 -0.00002 1.11983 D48 -3.10446 0.00000 -0.00002 0.00000 -0.00002 -3.10449 D49 0.04702 0.00000 -0.00001 0.00000 -0.00001 0.04702 D50 1.12485 0.00001 0.00000 0.00000 0.00000 1.12485 D51 -2.00685 0.00001 0.00002 0.00000 0.00002 -2.00683 D52 -0.99641 -0.00001 -0.00005 0.00000 -0.00005 -0.99646 D53 2.15507 -0.00001 -0.00003 0.00000 -0.00003 2.15504 D54 1.12787 0.00000 0.00000 0.00000 0.00000 1.12787 D55 -0.98168 0.00000 0.00001 0.00000 0.00001 -0.98167 D56 -3.06346 0.00000 0.00000 0.00000 0.00000 -3.06345 D57 -1.09316 -0.00000 -0.00001 0.00000 -0.00001 -1.09317 D58 3.08048 0.00000 -0.00000 0.00000 -0.00000 3.08048 D59 0.99870 0.00000 -0.00000 0.00000 -0.00000 0.99870 D60 -3.12211 0.00001 -0.00001 0.00000 -0.00001 -3.12212 D61 1.05153 0.00001 -0.00000 0.00000 -0.00000 1.05153 D62 -1.03025 0.00001 -0.00000 0.00000 -0.00000 -1.03026 D63 1.92193 -0.00000 -0.00002 0.00000 -0.00002 1.92191 D64 -1.26207 -0.00000 0.00003 0.00000 0.00003 -1.26204 D65 -2.15862 -0.00000 -0.00003 0.00000 -0.00003 -2.15865 D66 0.94057 -0.00000 0.00002 0.00000 0.00002 0.94059 D67 -0.11408 0.00000 -0.00003 0.00000 -0.00003 -0.11411 D68 2.98510 -0.00000 0.00002 0.00000 0.00002 2.98512 D69 0.00660 0.00000 -0.00002 0.00000 -0.00002 0.00658 D70 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D71 3.13875 0.00000 -0.00004 0.00000 -0.00004 3.13871 D72 -0.00334 0.00000 -0.00002 0.00000 -0.00002 -0.00335 D73 3.13552 -0.00000 -0.00000 0.00000 -0.00000 3.13552 D74 0.00312 -0.00000 -0.00001 0.00000 -0.00001 0.00311 D75 0.00312 -0.00000 0.00002 0.00000 0.00002 0.00314 D76 -3.12928 -0.00000 0.00001 0.00000 0.00001 -3.12927 D77 -3.14050 -0.00000 0.00003 0.00000 0.00003 -3.14048 D78 0.00152 -0.00000 0.00002 0.00000 0.00002 0.00154 D79 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00158 D80 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D81 -0.00123 0.00000 -0.00001 0.00000 -0.00001 -0.00124 D82 -3.14027 0.00000 -0.00001 0.00000 -0.00001 -3.14028 D83 3.13109 0.00000 0.00000 0.00000 0.00000 3.13109 D84 -0.00795 0.00000 0.00000 0.00000 0.00000 -0.00795 D85 0.00103 0.00000 -0.00008 0.00000 -0.00008 0.00095 D86 -3.13918 -0.00001 -0.00002 0.00000 -0.00002 -3.13920 D87 -3.14127 0.00000 -0.00004 0.00000 -0.00004 -3.14131 D88 0.00171 -0.00001 0.00002 0.00000 0.00002 0.00172 D89 -3.07043 -0.00001 -0.00018 0.00000 -0.00018 -3.07062 D90 0.07203 -0.00001 -0.00019 0.00000 -0.00019 0.07184 D91 0.07189 -0.00001 -0.00022 0.00000 -0.00022 0.07167 D92 -3.06883 -0.00001 -0.00023 0.00000 -0.00023 -3.06905 D93 -3.14143 0.00000 -0.00000 0.00000 -0.00000 -3.14143 D94 0.00057 0.00000 0.00001 0.00000 0.00001 0.00058 D95 -0.00027 -0.00000 0.00001 0.00000 0.00001 -0.00027 D96 -3.14145 -0.00000 0.00002 0.00000 0.00002 -3.14144 D97 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D98 -0.00072 -0.00000 -0.00001 0.00000 -0.00001 -0.00073 D99 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D100 3.13834 0.00000 -0.00001 0.00000 -0.00001 3.13834 D101 -3.13809 -0.00000 -0.00001 0.00000 -0.00001 -3.13811 D102 0.00833 -0.00000 -0.00001 0.00000 -0.00001 0.00832 D103 0.00264 -0.00000 -0.00001 0.00000 -0.00001 0.00263 D104 -3.13412 -0.00000 -0.00000 0.00000 -0.00000 -3.13412 D105 3.13879 0.00000 0.00001 0.00000 0.00001 3.13880 D106 -0.00192 -0.00000 0.00001 0.00000 0.00001 -0.00191 D107 -0.00196 0.00000 0.00001 0.00000 0.00001 -0.00195 D108 3.14052 -0.00000 0.00001 0.00000 0.00001 3.14052 D109 -0.00152 0.00000 0.00001 0.00000 0.00001 -0.00151 D110 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D111 3.13533 0.00000 0.00000 0.00000 0.00000 3.13533 D112 -0.00384 0.00000 -0.00001 0.00000 -0.00001 -0.00385 D113 0.00017 -0.00000 -0.00001 0.00000 -0.00001 0.00017 D114 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D115 3.14087 0.00000 -0.00001 0.00000 -0.00001 3.14087 D116 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D117 -0.00032 -0.00000 -0.00001 0.00000 -0.00001 -0.00033 D118 3.14131 -0.00000 -0.00002 0.00000 -0.00002 3.14130 D119 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D120 -0.00269 0.00000 -0.00001 0.00000 -0.00001 -0.00270 D121 0.00099 0.00000 0.00001 0.00000 0.00001 0.00100 D122 -3.14065 0.00000 0.00002 0.00000 0.00002 -3.14063 D123 -3.14156 0.00000 -0.00000 0.00000 -0.00000 -3.14156 D124 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-3.500700D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7626 -DE/DX = -0.0001 ! ! R2 R(1,22) 1.7213 -DE/DX = 0.0001 ! ! R3 R(2,16) 1.3648 -DE/DX = 0.0 ! ! R4 R(3,23) 1.357 -DE/DX = 0.0001 ! ! R5 R(4,10) 1.419 -DE/DX = 0.0001 ! ! R6 R(4,38) 0.9746 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3611 -DE/DX = 0.0001 ! ! R8 R(5,12) 1.46 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3452 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2975 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3833 -DE/DX = -0.0001 ! ! R12 R(7,25) 1.3238 -DE/DX = 0.0001 ! ! R13 R(8,21) 1.3264 -DE/DX = -0.0001 ! ! R14 R(8,25) 1.3582 -DE/DX = -0.0001 ! ! R15 R(9,31) 1.1571 -DE/DX = -0.0001 ! ! R16 R(10,11) 1.5724 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5538 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5437 -DE/DX = 0.0001 ! ! R19 R(11,14) 1.5391 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5124 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0912 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0902 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0876 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3956 -DE/DX = 0.0001 ! ! R25 R(13,17) 1.3992 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0892 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0914 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0919 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3852 -DE/DX = 0.0 ! ! R30 R(17,20) 1.393 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0812 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3728 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4739 -DE/DX = 0.0001 ! ! R34 R(19,23) 1.3846 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3838 -DE/DX = -0.0001 ! ! R37 R(20,41) 1.0822 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0789 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0781 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4057 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4047 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0793 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3856 -DE/DX = -0.0001 ! ! R44 R(26,45) 1.0825 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3872 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0814 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4045 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0827 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4028 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0828 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4279 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3294 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.2156 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.6554 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1942 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.1497 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.6069 -DE/DX = 0.0 ! ! A7 A(5,7,25) 103.0296 -DE/DX = 0.0 ! ! A8 A(21,8,25) 103.0555 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2199 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0067 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.3025 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1126 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3534 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.7781 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.7184 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.6018 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1838 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1634 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.1292 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.6976 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3596 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.0672 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.2416 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7316 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4251 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.9105 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.2734 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8479 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8764 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.8509 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7275 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.649 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8114 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.5679 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.1641 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2713 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.3458 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.344 -DE/DX = -0.0001 ! ! A39 A(2,16,13) 119.4647 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4534 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0819 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.391 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.3241 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.2829 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3716 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.3413 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2871 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0472 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0483 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.9045 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.2525 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.3774 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.37 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.343 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0061 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6503 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4177 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.4003 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1819 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.3559 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.2934 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3507 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5573 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.993 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.4497 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.3765 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8772 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.746 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.0399 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4224 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.5371 -DE/DX = 0.0 ! ! A72 A(24,27,29) 121.0289 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.1242 -DE/DX = 0.0 ! ! A74 A(29,27,46) 119.8468 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9034 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.128 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9684 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9033 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1665 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9302 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6746 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1323 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1931 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.983 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9771 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.5239 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.3935 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3091 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.6198 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.0728 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -39.895 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 81.9414 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) -179.9321 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.2089 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.5759 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.3871 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.6569 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.7661 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.2709 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.0011 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) 0.004 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7375 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.6925 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) -0.049 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.5851 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.3024 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.346 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6167 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.353 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8254 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.1976 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9274 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3529 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8293 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.8334 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.5429 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.502 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.2971 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.9208 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.0343 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.7624 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.8614 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.9063 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.3328 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -54.2438 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.2891 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.3068 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.1165 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.9287 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.215 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.7916 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.1631 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.8727 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.6941 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.4493 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.9839 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -57.0902 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.4767 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6221 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2459 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5231 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.6335 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.4985 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.2213 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.884 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.248 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0291 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.1187 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.3113 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.6796 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.8904 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.5363 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.0337 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3782 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.6503 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8373 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1912 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.6521 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.1785 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1788 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2947 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9376 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0871 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0901 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8851 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0705 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9244 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.3982 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4557 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.059 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.8618 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9814 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0978 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.9229 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.1271 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.1193 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.8307 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9906 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0329 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0156 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9921 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9822 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0415 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1624 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8139 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7996 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.4772 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1512 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.572 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8393 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1101 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1123 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9384 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0871 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9484 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.6413 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2201 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0099 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9352 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9589 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0138 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0186 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) 179.9841 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.843 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1543 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0568 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9459 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.998 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750294 -1.705314 2.553186 2 9 0 -3.579346 -1.147103 1.750431 3 9 0 -7.062188 -1.201064 -1.393266 4 8 0 -0.921384 0.299222 -1.306746 5 7 0 -2.140680 2.082176 0.707590 6 7 0 1.561540 -1.012039 0.216836 7 7 0 -1.827356 2.806928 -0.401142 8 7 0 -3.448700 3.841161 0.774846 9 7 0 8.716038 0.911252 -1.616285 10 6 0 -1.589367 -0.201780 -0.159409 11 6 0 -0.888642 -1.553266 0.234120 12 6 0 -1.451647 0.827777 0.996227 13 6 0 -3.075519 -0.470302 -0.479429 14 6 0 -0.813405 -2.523964 -0.957879 15 6 0 0.483076 -1.369018 0.843759 16 6 0 -3.992439 -0.926931 0.468380 17 6 0 -3.578441 -0.273328 -1.770229 18 6 0 2.668277 -0.967380 1.045553 19 6 0 -5.327220 -1.179877 0.198136 20 6 0 -4.911511 -0.512253 -2.096209 21 6 0 -3.108506 2.717642 1.392412 22 6 0 2.413699 -1.312180 2.349730 23 6 0 -5.759242 -0.961881 -1.099116 24 6 0 3.973184 -0.570194 0.487070 25 6 0 -2.641091 3.847673 -0.317185 26 6 0 5.143449 -0.590118 1.265645 27 6 0 4.067634 -0.158379 -0.852578 28 6 0 6.364004 -0.210539 0.730758 29 6 0 5.284138 0.223120 -1.399322 30 6 0 6.443570 0.200382 -0.609911 31 6 0 7.698786 0.592892 -1.166035 32 1 0 -1.515041 -2.007929 1.003221 33 1 0 -0.394367 1.048984 1.143906 34 1 0 -1.863697 0.439956 1.925018 35 1 0 -0.179987 -2.120677 -1.746897 36 1 0 -1.807859 -2.711813 -1.366414 37 1 0 -0.394780 -3.477388 -0.629128 38 1 0 -1.097565 1.255769 -1.368414 39 1 0 -2.899245 0.068927 -2.538720 40 1 0 -5.996219 -1.531622 0.972009 41 1 0 -5.282826 -0.355482 -3.100601 42 1 0 -3.522385 2.338433 2.313790 43 1 0 3.091200 -1.356625 3.187214 44 1 0 -2.646472 4.628545 -1.062224 45 1 0 5.108539 -0.908561 2.299692 46 1 0 3.174291 -0.139866 -1.461773 47 1 0 7.256277 -0.232334 1.343602 48 1 0 5.340736 0.539181 -2.433443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438671 0.000000 3 F 8.767191 4.692114 0.000000 4 O 4.659586 4.301505 6.322011 0.000000 5 N 5.109701 3.685854 6.278098 2.953499 0.000000 6 N 2.568518 5.366458 8.774785 3.194623 4.849891 7 N 5.977680 4.830434 6.667216 2.815935 1.361148 8 N 7.180351 5.084448 6.571304 4.823452 2.193050 9 N 9.363972 12.913096 15.920554 9.661796 11.164219 10 C 3.884945 2.915671 5.698486 1.419009 2.504414 11 C 2.843817 3.115133 6.394146 2.409782 3.874043 12 C 3.699894 2.999346 6.426823 2.421618 1.459998 13 C 5.035757 2.384151 4.154834 2.432472 2.966156 14 C 3.929748 4.108664 6.402102 2.846708 5.074641 15 C 1.762566 4.168281 7.871690 3.062712 4.337439 16 C 5.238875 1.364836 3.600588 3.753119 3.541321 17 C 6.283347 3.627469 3.624816 2.757278 3.708793 18 C 2.548756 6.289828 10.034161 4.474735 5.704391 19 C 6.539000 2.337896 2.354384 4.885058 4.588526 20 C 7.422688 4.119992 2.365164 4.147633 4.719095 21 C 5.983333 3.909747 6.224779 4.232931 1.345170 22 C 1.721298 6.025197 10.188955 5.204730 5.912753 23 C 7.501070 3.592516 1.356983 5.003834 5.062060 24 C 3.993038 7.679168 11.212186 5.284927 6.668061 25 C 7.111694 5.486633 6.796602 4.065480 2.101797 26 C 4.711818 8.753993 12.506823 6.647579 7.778889 27 C 4.999698 8.138153 11.191626 5.030504 6.782137 28 C 6.088459 10.039277 13.629206 7.582094 8.808333 29 C 6.316401 9.505777 12.428198 6.206679 7.938709 30 C 6.786033 10.384882 13.600853 7.398506 8.886299 31 C 8.209500 11.778353 14.871323 8.626318 10.126378 32 H 2.761468 2.358113 6.096312 3.318331 4.148226 33 H 3.298860 3.915963 7.480628 2.616406 2.075444 34 H 3.439437 2.343649 6.381870 3.369281 2.062944 35 H 4.419124 4.973408 6.952369 2.568913 5.247171 36 H 4.787531 3.911675 5.467271 3.139384 5.233985 37 H 3.818188 4.608035 7.086599 3.872888 5.978607 38 H 5.249909 4.654055 6.450844 0.974590 2.465935 39 H 6.511112 4.509777 4.500560 2.341523 3.894499 40 H 6.931503 2.568087 2.615356 5.856506 5.290996 41 H 8.377702 5.202021 2.606939 4.761170 5.506141 42 H 5.887698 3.531229 6.229006 4.902231 2.134163 43 H 2.450187 6.826744 11.139852 6.248067 6.733978 44 H 8.045308 6.491486 7.320689 4.666772 3.141984 45 H 4.437722 8.708498 12.722032 7.129173 8.001905 46 H 4.944318 7.546151 10.291567 4.122061 6.155691 47 H 6.779424 10.881776 14.609837 8.612842 9.698674 48 H 7.139775 9.995810 12.567536 6.367196 8.259450 6 7 8 9 10 6 N 0.000000 7 N 5.143056 0.000000 8 N 6.997674 2.254183 0.000000 9 N 7.631920 10.781156 12.739024 0.000000 10 C 3.275103 3.027770 4.547012 10.467221 0.000000 11 C 2.509307 4.505111 5.995508 10.087008 1.572385 12 C 3.615477 2.451700 3.621838 10.498286 1.553850 13 C 4.720231 3.507745 4.505683 11.926523 1.543750 14 C 3.050613 5.454948 7.103657 10.151083 2.575308 15 C 1.297518 4.932180 6.527601 8.890057 2.581436 16 C 5.560324 4.402880 4.808770 13.008848 2.587415 17 C 5.559994 3.798509 4.839758 12.352374 2.560523 18 C 1.383341 6.045580 7.785419 6.869502 4.490613 19 C 6.890830 5.338800 5.391869 14.313561 3.880213 20 C 6.892050 4.837585 5.416178 13.710098 3.858008 21 C 6.091127 2.205935 1.326429 12.334307 3.638537 22 C 2.316355 6.520805 7.962720 7.771254 4.853175 23 C 7.438286 5.490975 5.649738 14.605129 4.341504 24 C 2.466633 6.770535 8.638706 5.395687 5.612098 25 C 6.447021 1.323769 1.358237 11.802314 4.186775 26 C 3.756073 7.931596 9.679987 4.829391 6.892924 27 C 2.855326 6.614208 8.668340 4.830633 5.699477 28 C 4.895934 8.802539 10.616373 3.507005 8.003036 29 C 4.242089 7.631892 9.699469 3.506926 6.997357 30 C 5.097812 8.674438 10.631549 2.585002 8.055605 31 C 6.492605 9.809913 11.772201 1.157100 9.376278 32 H 3.327995 5.025198 6.164661 10.957116 2.149280 33 H 2.988787 2.744266 4.154685 9.520352 2.165887 34 H 4.093706 3.318869 3.924707 11.166635 2.198162 35 H 2.849253 5.367138 7.251703 9.399410 2.861580 36 H 4.092526 5.602555 7.086524 11.132899 2.793719 37 H 3.258956 6.449564 8.053492 10.160790 3.518137 38 H 3.837553 1.968325 4.099470 9.822776 1.956531 39 H 5.353521 3.635221 5.050878 11.682260 2.729503 40 H 7.613145 6.171545 5.949414 15.136625 4.740140 41 H 7.634253 5.406310 5.999577 14.134214 4.723968 42 H 6.439657 3.234728 2.152201 12.932955 4.038063 43 H 3.358831 7.375884 8.695217 7.736644 5.868668 44 H 7.152590 2.103870 2.153688 11.967952 5.026389 45 H 4.114632 8.319015 9.905118 5.626779 7.169984 46 H 2.485835 5.901272 8.044567 5.642666 4.938869 47 H 5.857267 9.736203 11.467929 3.492795 8.972481 48 H 4.869557 7.788098 9.922217 3.492684 7.331207 11 12 13 14 15 11 C 0.000000 12 C 2.562644 0.000000 13 C 2.542517 2.549418 0.000000 14 C 1.539084 3.931928 3.092507 0.000000 15 C 1.512355 2.931264 3.901553 2.502132 0.000000 16 C 3.175016 3.132610 1.395562 3.832883 4.512935 17 C 3.590358 3.659094 1.399248 3.656597 4.952715 18 C 3.695045 4.494307 5.963543 4.307993 2.230950 19 C 4.454401 4.437081 2.456165 4.849481 5.849114 20 C 4.764201 4.830062 2.446754 4.705024 6.203146 21 C 4.950766 2.544353 3.697007 6.185935 5.468205 22 C 3.929299 4.620854 6.232529 4.777332 2.449181 23 C 5.084289 5.113581 2.797861 5.188579 6.550347 24 C 4.966666 5.625154 7.115358 5.368103 3.598084 25 C 5.704835 3.501371 4.342805 6.659480 6.190482 26 C 6.194983 6.751170 8.403039 6.645896 4.743812 27 C 5.262252 5.903647 7.159691 5.425093 4.146356 28 C 7.392594 7.888788 9.520327 7.727783 5.995011 29 C 6.627737 7.174613 8.438656 6.702341 5.533220 30 C 7.586106 8.081321 9.543579 7.759306 6.332745 31 C 8.961604 9.405369 10.848385 9.067277 7.743051 32 H 1.091151 2.836423 2.645305 2.145810 2.103831 33 H 2.800665 1.090221 3.483105 4.166420 2.589735 34 H 2.789767 1.087586 2.842261 4.266032 3.154180 35 H 2.179123 4.223178 3.565715 1.089223 2.777794 36 H 2.179197 4.270557 2.723614 1.091388 3.454902 37 H 2.165952 4.721567 4.031295 1.091944 2.717582 38 H 3.240747 2.429008 2.771628 3.812567 3.779106 39 H 3.789812 3.894515 2.136006 3.684138 4.994892 40 H 5.160648 5.120595 3.429805 5.618788 6.482603 41 H 5.644812 5.732542 3.428693 5.410111 7.059098 42 H 5.138769 2.882015 3.986321 6.456415 5.652424 43 H 4.959695 5.496317 7.228988 5.812953 3.506316 44 H 6.556314 4.484491 5.149949 7.384403 7.028343 45 H 6.375611 6.910133 8.654154 6.949152 4.871003 46 H 4.623979 5.327044 6.335165 4.673281 3.750858 47 H 8.325595 8.779092 10.494098 8.698745 6.886084 48 H 7.092206 7.614617 8.698884 7.030904 6.162641 16 17 18 19 20 16 C 0.000000 17 C 2.368535 0.000000 18 C 6.685798 6.887076 0.000000 19 C 1.385155 2.784693 8.043086 0.000000 20 C 2.755679 1.392991 8.217724 2.425397 0.000000 21 C 3.862394 4.378246 6.860824 4.641082 5.084636 22 C 6.687788 7.345681 1.372798 8.035465 8.606101 23 C 2.362172 2.383356 8.696131 1.384567 1.383837 24 C 7.973629 7.887368 1.473921 9.324844 9.252811 25 C 5.023952 4.469072 7.295970 5.723381 5.227684 26 C 9.176792 9.240576 2.513413 10.541456 10.602374 27 C 8.203681 7.701803 2.493108 9.508457 9.071764 28 C 10.384506 10.252370 3.785539 11.743425 11.628414 29 C 9.532356 8.884219 3.773253 10.822255 10.245862 30 C 10.551958 10.100072 4.284515 11.878954 11.474092 31 C 11.902349 11.326572 5.712407 13.216675 12.692760 32 H 2.755379 3.867620 4.310995 3.983283 4.835238 33 H 4.160132 4.514313 3.668131 5.495029 5.774114 34 H 2.919198 4.135695 4.826265 4.195471 5.134797 35 H 4.568071 3.868170 4.152165 5.582317 5.009628 36 H 3.365214 3.040433 5.375540 4.144942 3.873412 37 H 4.544503 4.658735 4.299653 5.503807 5.598680 38 H 4.064270 2.941827 4.995117 5.126055 4.266354 39 H 3.351038 1.081215 6.702108 3.865870 2.140748 40 H 2.152772 3.866371 8.683160 1.081742 3.410229 41 H 3.837874 2.163693 8.988051 3.400480 1.082246 42 H 3.780091 4.848056 7.131698 4.484632 5.431774 43 H 7.599648 8.380566 2.217451 8.935079 9.626573 44 H 5.917575 5.039663 8.000228 6.520175 5.712034 45 H 9.283418 9.614125 2.744304 10.648719 10.949083 46 H 7.463711 6.761091 2.688404 8.724254 8.119198 47 H 11.304075 11.273365 4.656058 12.671004 12.647756 48 H 9.883230 8.980632 4.638446 11.121406 10.311539 21 22 23 24 25 21 C 0.000000 22 C 6.902946 0.000000 23 C 5.174263 8.877737 0.000000 24 C 7.860015 2.540087 9.868613 0.000000 25 C 2.101944 7.699833 5.784987 7.994562 0.000000 26 C 8.891124 3.024590 11.162390 1.405736 9.099362 27 C 8.050370 3.784381 9.862752 1.404696 7.832119 28 C 9.936824 4.409035 12.283568 2.429970 9.932724 29 C 9.189825 4.965074 11.110832 2.430313 8.781666 30 C 10.079089 5.223713 12.267794 2.810687 9.793849 31 C 11.307420 6.627371 13.547704 4.238589 10.873233 32 H 5.002161 4.210956 4.850492 5.696851 6.107334 33 H 3.195735 3.861910 6.152772 4.704113 3.874947 34 H 2.649730 4.641818 5.126968 6.095677 4.152631 35 H 6.468448 4.915611 5.735025 4.964215 6.612285 36 H 6.227502 5.795710 4.329796 6.437577 6.694924 37 H 7.058989 4.631337 5.943578 5.364400 7.668099 38 H 3.715255 5.722581 5.169306 5.699953 3.194608 39 H 4.744816 7.350631 3.363719 7.536191 4.390988 40 H 5.154791 8.524846 2.161093 10.027388 6.469599 41 H 5.861649 9.479340 2.144909 9.929311 5.691457 42 H 1.078904 6.968885 5.248192 8.245034 3.158562 43 H 7.632648 1.078129 9.841685 2.947397 8.498511 44 H 3.144879 8.516982 6.398715 8.558449 1.079293 45 H 9.027310 2.725358 11.386983 2.165438 9.461848 46 H 7.468953 4.059603 8.978599 2.149744 7.143473 47 H 10.776524 5.062502 13.262837 3.409765 10.833401 48 H 9.527463 5.905407 11.280209 3.410324 8.895743 26 27 28 29 30 26 C 0.000000 27 C 2.414672 0.000000 28 C 1.385619 2.789801 0.000000 29 C 2.789838 1.387210 2.427223 0.000000 30 C 2.415143 2.415091 1.404486 1.402843 0.000000 31 C 3.720528 3.721280 2.454581 2.453910 1.427902 32 H 6.812822 6.166935 8.086049 7.548419 8.415362 33 H 5.776580 5.035189 6.887138 6.276582 7.110090 34 H 7.113080 6.576757 8.339332 7.886051 8.688725 35 H 6.305314 4.763686 7.253359 5.955742 7.109962 36 H 7.729813 6.426934 8.799651 7.675373 8.782896 37 H 6.526751 5.565869 7.629073 6.821809 7.764625 38 H 7.021098 5.380073 7.888700 6.464785 7.652312 39 H 8.921460 7.171621 9.827277 8.263762 9.540743 40 H 11.183240 10.319693 12.432963 11.659708 12.659015 41 H 11.306032 9.618918 12.261688 10.718670 12.000870 42 H 9.207154 8.594670 10.331696 9.788596 10.603751 43 H 2.914050 4.325406 4.249580 5.323616 5.299133 44 H 9.661070 8.248504 10.383650 9.078325 10.121367 45 H 1.082533 3.403390 2.127200 3.872239 3.387897 46 H 3.393982 1.081445 3.871234 2.141755 3.395529 47 H 2.144326 3.872482 1.082684 3.408871 2.159617 48 H 3.872659 2.146279 3.409007 1.082823 2.157845 31 32 33 34 35 31 C 0.000000 32 H 9.816544 0.000000 33 H 8.428699 3.258898 0.000000 34 H 10.050824 2.638827 1.771999 0.000000 35 H 8.353198 3.059122 4.295282 4.782748 0.000000 36 H 10.066654 2.489250 4.737432 4.557443 1.773183 37 H 9.075311 2.465534 4.861245 4.901731 1.770934 38 H 8.823613 4.055942 2.617059 3.478391 3.519317 39 H 10.699395 4.332978 4.560335 4.597280 3.579905 40 H 14.022765 4.506529 6.170075 4.676867 6.447324 41 H 13.159187 5.811037 6.624606 6.130254 5.566633 42 H 11.877322 4.963656 3.579917 2.550805 6.895250 43 H 6.631836 5.139210 4.702260 5.419580 5.969078 44 H 11.105027 7.041945 4.769931 5.203905 7.218333 45 H 4.579848 6.838220 5.953974 7.111326 6.768501 46 H 4.592978 5.617445 4.575833 6.098185 3.905905 47 H 2.678636 8.955703 7.759769 9.163184 8.271339 48 H 2.677611 8.080849 6.778550 8.420801 6.166407 36 37 38 39 40 36 H 0.000000 37 H 1.768188 0.000000 38 H 4.030661 4.841821 0.000000 39 H 3.209040 4.742915 2.454437 0.000000 40 H 4.939983 6.142130 6.102782 4.947547 0.000000 41 H 4.542587 6.304560 4.807600 2.485416 4.298650 42 H 6.479852 7.229554 4.539884 5.393127 4.785139 43 H 6.824430 5.586964 6.717448 8.408565 9.355156 44 H 7.394367 8.424004 3.724041 4.799380 7.301135 45 H 8.032970 6.742654 7.526955 9.406929 11.201187 46 H 5.607658 4.956877 4.495027 6.171811 9.589501 47 H 9.780111 8.541705 8.908207 10.876480 13.321220 48 H 7.925272 7.230805 6.565021 8.254061 12.017150 41 42 43 44 45 41 H 0.000000 42 H 6.298569 0.000000 43 H 10.519659 7.625997 0.000000 44 H 5.995488 4.172447 9.316699 0.000000 45 H 11.723887 9.221498 2.249025 10.104564 0.000000 46 H 8.617139 8.077271 4.806296 7.535162 4.298933 47 H 13.303956 11.123384 4.691568 11.290730 2.446257 48 H 10.682023 10.214130 6.343996 9.077369 4.955042 46 47 48 46 H 0.000000 47 H 4.953916 0.000000 48 H 2.469561 4.304718 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): 0.2701027 0.0615927 0.0586528 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89708 -24.71185 -24.70690 -19.13434 -14.42245 Alpha occ. eigenvalues -- -14.36177 -14.32870 -14.32862 -14.32618 -10.28505 Alpha occ. eigenvalues -- -10.28111 -10.27326 -10.25732 -10.25505 -10.23961 Alpha occ. eigenvalues -- -10.23834 -10.22984 -10.22979 -10.22841 -10.21772 Alpha occ. eigenvalues -- -10.21570 -10.21143 -10.20854 -10.20631 -10.20567 Alpha occ. eigenvalues -- -10.20254 -10.20101 -10.19841 -10.19586 -10.19466 Alpha occ. eigenvalues -- -10.16885 -7.98332 -5.94590 -5.94226 -5.93974 Alpha occ. eigenvalues -- -1.24931 -1.24483 -1.10486 -1.04837 -0.98536 Alpha occ. eigenvalues -- -0.93075 -0.92744 -0.89321 -0.88989 -0.86717 Alpha occ. eigenvalues -- -0.83537 -0.81652 -0.81031 -0.78479 -0.77838 Alpha occ. eigenvalues -- -0.77592 -0.75766 -0.73941 -0.68486 -0.66948 Alpha occ. eigenvalues -- -0.65270 -0.65095 -0.65024 -0.63856 -0.62038 Alpha occ. eigenvalues -- -0.61407 -0.59976 -0.58222 -0.57230 -0.55923 Alpha occ. eigenvalues -- -0.55402 -0.54759 -0.53570 -0.52763 -0.51288 Alpha occ. eigenvalues -- -0.50946 -0.49895 -0.49137 -0.48808 -0.48372 Alpha occ. eigenvalues -- -0.47758 -0.47003 -0.46460 -0.46050 -0.45324 Alpha occ. eigenvalues -- -0.45184 -0.44761 -0.44569 -0.44162 -0.43805 Alpha occ. eigenvalues -- -0.42602 -0.41573 -0.41408 -0.40774 -0.40178 Alpha occ. eigenvalues -- -0.39305 -0.39012 -0.38410 -0.38212 -0.37896 Alpha occ. eigenvalues -- -0.37630 -0.37453 -0.37138 -0.36605 -0.36052 Alpha occ. eigenvalues -- -0.35201 -0.34089 -0.31801 -0.30870 -0.30704 Alpha occ. eigenvalues -- -0.30465 -0.29583 -0.29037 -0.28633 -0.28245 Alpha occ. eigenvalues -- -0.27860 -0.26650 -0.24040 Alpha virt. eigenvalues -- -0.07959 -0.04765 -0.03738 -0.03191 -0.02591 Alpha virt. eigenvalues -- -0.02412 -0.01065 -0.00935 -0.00028 0.00341 Alpha virt. eigenvalues -- 0.00732 0.00769 0.01164 0.01340 0.01421 Alpha virt. eigenvalues -- 0.01687 0.02236 0.02417 0.02554 0.02676 Alpha virt. eigenvalues -- 0.03218 0.03321 0.03989 0.04397 0.04574 Alpha virt. eigenvalues -- 0.04771 0.05023 0.05131 0.05326 0.05958 Alpha virt. eigenvalues -- 0.06384 0.06753 0.06819 0.07378 0.07522 Alpha virt. eigenvalues -- 0.07644 0.07745 0.08208 0.08522 0.08863 Alpha virt. eigenvalues -- 0.09137 0.09336 0.09565 0.09838 0.10441 Alpha virt. eigenvalues -- 0.10540 0.10588 0.10824 0.11137 0.11303 Alpha virt. eigenvalues -- 0.11505 0.11737 0.11869 0.12015 0.12236 Alpha virt. eigenvalues -- 0.12508 0.12581 0.12624 0.12767 0.12868 Alpha virt. eigenvalues -- 0.12986 0.13179 0.13331 0.13652 0.13827 Alpha virt. eigenvalues -- 0.13876 0.14049 0.14367 0.14509 0.14672 Alpha virt. eigenvalues -- 0.14962 0.15223 0.15417 0.15663 0.15836 Alpha virt. eigenvalues -- 0.16065 0.16314 0.16504 0.16697 0.16828 Alpha virt. eigenvalues -- 0.16863 0.17285 0.17433 0.17608 0.17799 Alpha virt. eigenvalues -- 0.18008 0.18167 0.18402 0.18706 0.19064 Alpha virt. eigenvalues -- 0.19223 0.19340 0.19610 0.19768 0.19821 Alpha virt. eigenvalues -- 0.20431 0.20600 0.20814 0.20979 0.21259 Alpha virt. eigenvalues -- 0.21511 0.21595 0.22242 0.22500 0.22632 Alpha virt. eigenvalues -- 0.22776 0.22939 0.23154 0.23334 0.23695 Alpha virt. eigenvalues -- 0.23954 0.24064 0.24180 0.24510 0.24604 Alpha virt. eigenvalues -- 0.24755 0.25187 0.25623 0.25773 0.25834 Alpha virt. eigenvalues -- 0.26065 0.26300 0.26408 0.26439 0.26892 Alpha virt. eigenvalues -- 0.27082 0.27213 0.27530 0.27751 0.27972 Alpha virt. eigenvalues -- 0.28094 0.28274 0.28470 0.28839 0.29165 Alpha virt. eigenvalues -- 0.29374 0.29657 0.29752 0.30215 0.30453 Alpha virt. eigenvalues -- 0.30717 0.30869 0.31121 0.31382 0.31523 Alpha virt. eigenvalues -- 0.31949 0.32214 0.32591 0.32804 0.33102 Alpha virt. eigenvalues -- 0.33244 0.33590 0.33860 0.34447 0.34521 Alpha virt. eigenvalues -- 0.34907 0.35004 0.35332 0.36004 0.36112 Alpha virt. eigenvalues -- 0.36461 0.36637 0.36790 0.36896 0.37451 Alpha virt. eigenvalues -- 0.38155 0.38240 0.38770 0.39141 0.39498 Alpha virt. eigenvalues -- 0.40105 0.40256 0.40679 0.40923 0.41482 Alpha virt. eigenvalues -- 0.41585 0.41880 0.42163 0.42963 0.43250 Alpha virt. eigenvalues -- 0.43679 0.43857 0.44400 0.44411 0.44943 Alpha virt. eigenvalues -- 0.45119 0.45761 0.46708 0.46938 0.47376 Alpha virt. eigenvalues -- 0.47725 0.48027 0.48398 0.49965 0.50018 Alpha virt. eigenvalues -- 0.50596 0.51061 0.51757 0.52765 0.53775 Alpha virt. eigenvalues -- 0.54121 0.54588 0.55348 0.55715 0.56115 Alpha virt. eigenvalues -- 0.56722 0.57083 0.57521 0.58030 0.58392 Alpha virt. eigenvalues -- 0.58681 0.59196 0.59724 0.59926 0.60224 Alpha virt. eigenvalues -- 0.60650 0.61126 0.61748 0.62055 0.62579 Alpha virt. eigenvalues -- 0.63188 0.63273 0.63697 0.63861 0.64157 Alpha virt. eigenvalues -- 0.64536 0.64652 0.65583 0.65707 0.66097 Alpha virt. eigenvalues -- 0.66486 0.67331 0.67981 0.68242 0.68885 Alpha virt. eigenvalues -- 0.69097 0.69357 0.69873 0.70423 0.70442 Alpha virt. eigenvalues -- 0.70945 0.71364 0.71950 0.72372 0.72700 Alpha virt. eigenvalues -- 0.72972 0.73262 0.74132 0.74318 0.75200 Alpha virt. eigenvalues -- 0.75534 0.75917 0.76446 0.76629 0.77310 Alpha virt. eigenvalues -- 0.77523 0.77689 0.78365 0.78697 0.78933 Alpha virt. eigenvalues -- 0.79468 0.80192 0.80583 0.80828 0.81670 Alpha virt. eigenvalues -- 0.82480 0.82614 0.83089 0.83709 0.84638 Alpha virt. eigenvalues -- 0.84714 0.86520 0.86612 0.87378 0.87608 Alpha virt. eigenvalues -- 0.88011 0.88295 0.88605 0.89415 0.89491 Alpha virt. eigenvalues -- 0.89793 0.90187 0.90235 0.90987 0.91489 Alpha virt. eigenvalues -- 0.91909 0.91998 0.92780 0.93350 0.93755 Alpha virt. eigenvalues -- 0.94353 0.94630 0.95219 0.95700 0.95908 Alpha virt. eigenvalues -- 0.96605 0.97120 0.97681 0.97884 0.98122 Alpha virt. eigenvalues -- 0.98669 0.99344 0.99775 1.00750 1.01146 Alpha virt. eigenvalues -- 1.01524 1.01769 1.02627 1.03396 1.03513 Alpha virt. eigenvalues -- 1.04078 1.04923 1.05529 1.05827 1.06022 Alpha virt. eigenvalues -- 1.06412 1.06729 1.07060 1.08052 1.08749 Alpha virt. eigenvalues -- 1.09456 1.10412 1.10561 1.11664 1.12536 Alpha virt. eigenvalues -- 1.13206 1.14009 1.14630 1.15804 1.16611 Alpha virt. eigenvalues -- 1.17665 1.17909 1.18210 1.19166 1.21178 Alpha virt. eigenvalues -- 1.21584 1.23656 1.23857 1.25340 1.27292 Alpha virt. eigenvalues -- 1.27449 1.28076 1.29490 1.29793 1.30326 Alpha virt. eigenvalues -- 1.30668 1.31785 1.32387 1.33802 1.34538 Alpha virt. eigenvalues -- 1.35425 1.36870 1.37598 1.37796 1.39282 Alpha virt. eigenvalues -- 1.39865 1.41434 1.43464 1.44139 1.44337 Alpha virt. eigenvalues -- 1.45134 1.45883 1.46765 1.47570 1.48488 Alpha virt. eigenvalues -- 1.49350 1.49727 1.50146 1.50614 1.51026 Alpha virt. eigenvalues -- 1.51852 1.51921 1.51996 1.52520 1.53111 Alpha virt. eigenvalues -- 1.54186 1.54932 1.55138 1.55564 1.56050 Alpha virt. eigenvalues -- 1.56723 1.57427 1.58274 1.58932 1.59689 Alpha virt. eigenvalues -- 1.60132 1.60658 1.61247 1.61759 1.62247 Alpha virt. eigenvalues -- 1.63057 1.63574 1.65116 1.65561 1.66882 Alpha virt. eigenvalues -- 1.67281 1.67989 1.68340 1.68411 1.68744 Alpha virt. eigenvalues -- 1.69744 1.69936 1.70926 1.71759 1.72463 Alpha virt. eigenvalues -- 1.73226 1.73978 1.74152 1.74698 1.75388 Alpha virt. eigenvalues -- 1.75678 1.76059 1.76278 1.77685 1.78363 Alpha virt. eigenvalues -- 1.78933 1.79447 1.80593 1.81356 1.81949 Alpha virt. eigenvalues -- 1.82972 1.83609 1.84546 1.85926 1.87818 Alpha virt. eigenvalues -- 1.88265 1.89206 1.89369 1.89988 1.90886 Alpha virt. eigenvalues -- 1.91285 1.92211 1.93125 1.93593 1.94396 Alpha virt. eigenvalues -- 1.95035 1.95591 1.95831 1.96106 1.96850 Alpha virt. eigenvalues -- 1.97457 1.98367 1.98807 1.99355 1.99515 Alpha virt. eigenvalues -- 2.00071 2.01314 2.01775 2.03515 2.04784 Alpha virt. eigenvalues -- 2.05088 2.06324 2.07220 2.08047 2.08182 Alpha virt. eigenvalues -- 2.09066 2.09185 2.09747 2.10393 2.11688 Alpha virt. eigenvalues -- 2.12108 2.12571 2.13846 2.14474 2.15235 Alpha virt. eigenvalues -- 2.16545 2.17457 2.19746 2.21200 2.21354 Alpha virt. eigenvalues -- 2.22687 2.23750 2.24886 2.27161 2.28434 Alpha virt. eigenvalues -- 2.29118 2.31371 2.31766 2.32391 2.33456 Alpha virt. eigenvalues -- 2.34308 2.35258 2.35474 2.36240 2.38243 Alpha virt. eigenvalues -- 2.39783 2.41106 2.43457 2.43662 2.44588 Alpha virt. eigenvalues -- 2.45057 2.45720 2.46273 2.46893 2.47568 Alpha virt. eigenvalues -- 2.49556 2.51786 2.52879 2.55119 2.55799 Alpha virt. eigenvalues -- 2.58365 2.59362 2.60028 2.60240 2.60978 Alpha virt. eigenvalues -- 2.62150 2.62308 2.63132 2.63636 2.64307 Alpha virt. eigenvalues -- 2.65642 2.66490 2.67473 2.68598 2.69221 Alpha virt. eigenvalues -- 2.70107 2.71222 2.71326 2.71620 2.72488 Alpha virt. eigenvalues -- 2.72790 2.73677 2.74375 2.75021 2.75882 Alpha virt. eigenvalues -- 2.76482 2.76843 2.77952 2.78980 2.79482 Alpha virt. eigenvalues -- 2.79930 2.80493 2.81222 2.81762 2.82394 Alpha virt. eigenvalues -- 2.82645 2.84099 2.84592 2.85067 2.86141 Alpha virt. eigenvalues -- 2.86461 2.87267 2.88754 2.89835 2.90470 Alpha virt. eigenvalues -- 2.91204 2.91572 2.92608 2.93266 2.95328 Alpha virt. eigenvalues -- 2.95451 2.96096 2.97535 2.97871 2.98233 Alpha virt. eigenvalues -- 2.98942 3.01376 3.02729 3.03910 3.05498 Alpha virt. eigenvalues -- 3.06169 3.07658 3.08374 3.09085 3.10162 Alpha virt. eigenvalues -- 3.11788 3.13064 3.13944 3.14570 3.15530 Alpha virt. eigenvalues -- 3.17247 3.18875 3.19647 3.20314 3.20658 Alpha virt. eigenvalues -- 3.22877 3.25757 3.26301 3.27415 3.29956 Alpha virt. eigenvalues -- 3.33590 3.35458 3.37043 3.39543 3.42967 Alpha virt. eigenvalues -- 3.43436 3.47462 3.50259 3.51958 3.53779 Alpha virt. eigenvalues -- 3.54615 3.55939 3.57246 3.58095 3.61428 Alpha virt. eigenvalues -- 3.63712 3.67473 3.68791 3.71328 3.74333 Alpha virt. eigenvalues -- 3.77302 3.78165 3.78921 3.81430 3.82143 Alpha virt. eigenvalues -- 3.82849 3.84488 3.84670 3.89110 3.90997 Alpha virt. eigenvalues -- 3.91893 3.92592 3.93860 3.95392 3.96645 Alpha virt. eigenvalues -- 3.97205 3.99245 4.00346 4.01656 4.03221 Alpha virt. eigenvalues -- 4.04975 4.06160 4.07925 4.10239 4.11142 Alpha virt. eigenvalues -- 4.12473 4.15685 4.16650 4.19489 4.20621 Alpha virt. eigenvalues -- 4.23840 4.27986 4.33614 4.47088 4.47867 Alpha virt. eigenvalues -- 4.58875 4.60813 4.66242 4.80348 4.81431 Alpha virt. eigenvalues -- 4.82549 4.85722 4.87814 5.07449 5.09552 Alpha virt. eigenvalues -- 5.23637 5.42920 5.49872 5.71448 6.32242 Alpha virt. eigenvalues -- 6.39096 6.43139 6.51966 6.70647 6.80215 Alpha virt. eigenvalues -- 8.06959 17.31448 17.52201 17.54775 23.55673 Alpha virt. eigenvalues -- 23.58839 23.75842 23.77320 23.86075 23.86579 Alpha virt. eigenvalues -- 23.89018 23.90030 23.92464 23.93071 23.93919 Alpha virt. eigenvalues -- 23.94161 23.97477 24.00770 24.01070 24.05997 Alpha virt. eigenvalues -- 24.08510 24.08595 24.09658 24.16208 24.16987 Alpha virt. eigenvalues -- 24.45142 35.48010 35.52672 35.66069 35.67697 Alpha virt. eigenvalues -- 35.88092 50.00680 66.78773 66.82812 189.25899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.804488 -0.005756 0.000016 0.000735 -0.056869 0.505337 2 F -0.005756 8.991821 -0.000829 -0.000187 0.013630 -0.000635 3 F 0.000016 -0.000829 9.166940 -0.000002 -0.000021 0.000000 4 O 0.000735 -0.000187 -0.000002 7.863362 0.033838 0.006984 5 N -0.056869 0.013630 -0.000021 0.033838 7.852868 -0.020069 6 N 0.505337 -0.000635 0.000000 0.006984 -0.020069 7.108637 7 N -0.013756 -0.003425 -0.000072 0.056118 0.233311 -0.006428 8 N -0.000137 0.000085 0.000029 -0.000653 0.034858 -0.000490 9 N 0.000030 0.000000 0.000000 -0.000000 -0.000000 -0.000009 10 C -0.529720 -0.081203 0.002612 0.672942 -0.664461 -0.190979 11 C 0.230119 -0.051441 0.001433 -0.133245 -0.197283 -0.354746 12 C 0.513503 -0.114144 0.001008 -0.242131 -1.313927 0.116879 13 C -0.152006 -0.355286 -0.001558 -0.372157 0.032140 -0.058984 14 C 0.040766 0.008296 -0.000246 -0.031956 -0.055545 0.214251 15 C -3.782747 -0.002359 -0.000033 -0.170203 0.043686 -0.672152 16 C -0.103852 0.710075 -0.026344 -0.035264 0.596446 -0.045243 17 C 0.073734 0.064778 -0.062128 0.138952 0.456751 0.010077 18 C 3.797621 0.004000 0.000000 -0.036149 -0.001742 0.727506 19 C -0.071906 -0.079090 -0.226975 0.064668 0.052969 -0.005256 20 C 0.026780 0.005019 -0.214340 0.132816 -0.055068 0.005847 21 C 0.008713 -0.003560 -0.000599 -0.013650 -0.030483 0.005581 22 C -4.372056 -0.001790 -0.000001 -0.002937 -0.003766 -0.618975 23 C -0.009202 0.056158 0.583416 0.009532 0.106319 -0.001803 24 C 0.301410 0.000381 0.000000 -0.008817 -0.005106 -0.457406 25 C -0.002447 -0.000451 0.000093 0.003140 -0.185102 0.001705 26 C -0.682459 0.000099 -0.000000 -0.002303 -0.001900 -0.319291 27 C 0.939481 -0.000239 0.000000 0.003487 0.005792 0.621610 28 C -0.223900 0.000005 -0.000000 -0.000432 -0.000416 -0.066704 29 C 0.246003 -0.000022 0.000000 0.007678 0.003698 0.200038 30 C -0.020570 0.000001 -0.000000 0.000514 0.000350 0.009537 31 C -0.016032 0.000000 -0.000000 0.000053 0.000029 -0.001547 32 H -0.111650 0.001537 0.000042 0.016670 -0.007777 -0.017786 33 H -0.071642 0.000601 0.000006 0.009262 0.140515 -0.027881 34 H -0.075316 -0.024338 -0.000237 0.002065 -0.051486 -0.015947 35 H 0.014717 0.000200 0.000014 -0.006340 -0.002541 -0.011387 36 H -0.011688 0.001120 -0.000661 0.006015 0.008994 0.032192 37 H 0.017137 -0.000664 0.000002 -0.002236 -0.001299 -0.006588 38 H 0.000483 -0.000189 -0.000096 0.197104 -0.038541 -0.010427 39 H -0.000195 0.000975 0.000874 0.022276 0.003078 0.002716 40 H 0.001152 -0.014542 -0.017727 -0.000103 -0.001166 -0.000117 41 H -0.000159 0.000562 -0.023039 -0.000332 -0.002596 -0.000052 42 H 0.004282 -0.000093 -0.000096 0.000266 -0.108612 0.000164 43 H -0.134413 -0.000037 -0.000000 -0.000266 -0.000920 -0.009356 44 H -0.000027 0.000029 0.000002 -0.000978 0.000336 0.000098 45 H 0.043160 0.000000 -0.000000 0.000040 -0.000106 0.002498 46 H 0.015931 -0.000023 0.000000 0.001854 -0.001102 0.039053 47 H -0.002262 0.000000 0.000000 -0.000002 0.000003 -0.000126 48 H -0.000874 0.000000 -0.000000 -0.000122 -0.000039 -0.001547 7 8 9 10 11 12 1 S -0.013756 -0.000137 0.000030 -0.529720 0.230119 0.513503 2 F -0.003425 0.000085 0.000000 -0.081203 -0.051441 -0.114144 3 F -0.000072 0.000029 0.000000 0.002612 0.001433 0.001008 4 O 0.056118 -0.000653 -0.000000 0.672942 -0.133245 -0.242131 5 N 0.233311 0.034858 -0.000000 -0.664461 -0.197283 -1.313927 6 N -0.006428 -0.000490 -0.000009 -0.190979 -0.354746 0.116879 7 N 6.963116 -0.028924 -0.000000 -0.067816 -0.125772 -0.433119 8 N -0.028924 6.678610 -0.000000 0.002009 -0.002488 -0.020074 9 N -0.000000 -0.000000 6.996755 -0.000006 0.000032 0.000002 10 C -0.067816 0.002009 -0.000006 30.630483 -5.818376 -6.825185 11 C -0.125772 -0.002488 0.000032 -5.818376 14.175530 1.654756 12 C -0.433119 -0.020074 0.000002 -6.825185 1.654756 18.473152 13 C 0.195536 0.010037 -0.000000 5.488274 -5.206583 -3.203530 14 C -0.047769 0.001664 0.000003 1.114931 -1.003690 -0.421254 15 C -0.117160 0.006031 -0.000252 -7.379088 1.907766 2.146065 16 C 0.033680 0.003499 0.000000 -9.483302 0.560774 0.375269 17 C 0.280319 0.020939 -0.000000 1.820595 -1.252628 -3.443130 18 C 0.025775 -0.002919 -0.005580 -2.645323 1.179362 0.359288 19 C -0.005776 -0.015420 -0.000000 -0.720835 0.645988 0.033091 20 C 0.022030 0.011120 -0.000000 1.369071 0.362888 0.229756 21 C -0.121884 0.308417 0.000000 -0.338151 0.127570 -0.157041 22 C 0.013995 0.000279 0.000200 0.835777 -0.969612 -0.224793 23 C 0.039626 0.002889 0.000000 -1.538267 -0.317126 -0.550110 24 C 0.008158 -0.000302 0.050138 -0.144166 0.289911 -0.028721 25 C 0.315267 0.310110 -0.000000 0.110135 -0.017631 -0.197085 26 C 0.005181 -0.000097 0.016371 0.023366 0.006799 -0.037729 27 C -0.010828 0.000103 0.009486 -0.066301 -0.069120 0.105980 28 C 0.000496 -0.000008 -0.014363 0.027932 0.009607 -0.007799 29 C -0.003780 0.000058 0.037985 0.037173 -0.056467 0.011770 30 C -0.000121 -0.000000 0.930142 0.007174 -0.023465 0.002917 31 C 0.000018 0.000000 -0.770590 0.004435 -0.008332 -0.001391 32 H 0.010677 -0.000173 0.000001 -0.833452 0.746318 0.180871 33 H -0.002178 0.011642 0.000001 0.122301 -0.101182 0.024065 34 H 0.016871 0.003895 -0.000000 -0.023045 0.013104 0.287538 35 H 0.002650 -0.000009 0.000003 -0.010256 0.052954 0.005753 36 H 0.001914 -0.000073 0.000000 0.110411 -0.291783 -0.115952 37 H -0.002476 0.000017 -0.000001 -0.170182 0.017625 0.021728 38 H 0.018444 0.005689 0.000000 0.095834 -0.052836 -0.107774 39 H -0.015635 -0.000642 0.000000 -0.062237 0.055409 -0.003502 40 H -0.001717 0.000233 -0.000000 0.024328 -0.000343 0.006958 41 H -0.000581 0.000139 -0.000000 0.045358 0.007786 0.025039 42 H -0.000363 -0.055769 0.000000 -0.019829 0.004770 0.050855 43 H 0.000108 0.000008 0.000026 0.003455 -0.020467 -0.001601 44 H -0.064355 -0.066367 -0.000000 0.019588 0.001734 -0.012220 45 H 0.000048 -0.000003 -0.000705 0.004148 0.000659 -0.001334 46 H -0.001379 -0.000022 -0.001086 0.009941 -0.009194 0.001528 47 H -0.000003 0.000000 0.001820 -0.000156 0.000052 0.000076 48 H 0.000017 -0.000000 0.002840 0.000251 0.001216 -0.000422 13 14 15 16 17 18 1 S -0.152006 0.040766 -3.782747 -0.103852 0.073734 3.797621 2 F -0.355286 0.008296 -0.002359 0.710075 0.064778 0.004000 3 F -0.001558 -0.000246 -0.000033 -0.026344 -0.062128 0.000000 4 O -0.372157 -0.031956 -0.170203 -0.035264 0.138952 -0.036149 5 N 0.032140 -0.055545 0.043686 0.596446 0.456751 -0.001742 6 N -0.058984 0.214251 -0.672152 -0.045243 0.010077 0.727506 7 N 0.195536 -0.047769 -0.117160 0.033680 0.280319 0.025775 8 N 0.010037 0.001664 0.006031 0.003499 0.020939 -0.002919 9 N -0.000000 0.000003 -0.000252 0.000000 -0.000000 -0.005580 10 C 5.488274 1.114931 -7.379088 -9.483302 1.820595 -2.645323 11 C -5.206583 -1.003690 1.907766 0.560774 -1.252628 1.179362 12 C -3.203530 -0.421254 2.146065 0.375269 -3.443130 0.359288 13 C 22.316528 0.569534 -2.504383 -2.935721 0.020929 -0.854558 14 C 0.569534 7.541787 -0.838657 -0.583389 0.184690 -0.455202 15 C -2.504383 -0.838657 22.259119 2.177100 -1.629344 -7.105824 16 C -2.935721 -0.583389 2.177100 32.624861 -4.900950 0.388973 17 C 0.020929 0.184690 -1.629344 -4.900950 13.830104 -0.036209 18 C -0.854558 -0.455202 -7.105824 0.388973 -0.036209 16.971944 19 C -3.906433 -0.180959 0.300015 -11.375478 1.951443 0.065974 20 C -3.238530 0.098191 -0.022493 -4.242422 -0.417718 -0.002035 21 C -0.178733 -0.013845 0.053237 0.097936 -0.132171 0.046218 22 C 0.354633 -0.116322 2.775236 -0.001639 -0.057266 -7.056041 23 C -0.423150 -0.059103 0.040834 3.583579 -1.404282 0.003580 24 C -0.063881 -0.105103 -0.737301 -0.006040 0.005747 1.426727 25 C 0.086741 -0.000562 -0.019800 -0.028006 0.009303 0.004664 26 C -0.014818 -0.080166 -1.154097 0.006508 0.001293 -0.519902 27 C -0.002119 0.064116 -0.566584 -0.010658 0.013404 0.628001 28 C -0.001592 -0.012235 0.031971 -0.000604 0.000499 -0.195009 29 C 0.003823 0.037381 0.038548 -0.002212 0.008140 -0.279278 30 C 0.001382 -0.006735 -0.006822 -0.000777 0.000778 -0.448797 31 C 0.000296 -0.000648 0.064791 -0.000106 0.000222 0.298447 32 H -0.614406 -0.275800 0.284989 0.027234 -0.062227 0.280839 33 H 0.018657 -0.036735 -0.024064 0.032716 0.090590 -0.071974 34 H 0.069113 0.007419 0.178033 0.048606 -0.078447 -0.100085 35 H -0.056617 0.370063 -0.025502 0.003294 0.014376 0.031286 36 H 0.195370 0.509825 -0.153010 0.059000 0.065301 0.010207 37 H -0.038366 0.429484 0.125641 -0.000240 -0.024535 -0.021017 38 H 0.069511 0.022823 0.053623 0.012684 0.013514 -0.044366 39 H -0.109076 0.001009 0.020492 0.049933 0.349616 0.005953 40 H 0.053950 0.006479 -0.009245 -0.276708 0.046808 -0.000838 41 H 0.002622 0.000124 0.005005 -0.011928 0.003140 -0.000221 42 H -0.019071 -0.000789 -0.001106 0.014441 -0.005344 0.003722 43 H 0.004753 0.002960 0.156262 0.000063 -0.001833 -0.182102 44 H 0.001145 0.000541 -0.000302 -0.002345 -0.003734 0.000327 45 H 0.000023 -0.000491 -0.046692 0.000029 0.000130 0.010142 46 H -0.006701 -0.000910 -0.008473 -0.006094 0.005997 -0.038787 47 H 0.000004 0.000029 0.003196 -0.000000 -0.000005 -0.007850 48 H 0.000138 0.000830 -0.003208 0.000099 -0.000255 0.001758 19 20 21 22 23 24 1 S -0.071906 0.026780 0.008713 -4.372056 -0.009202 0.301410 2 F -0.079090 0.005019 -0.003560 -0.001790 0.056158 0.000381 3 F -0.226975 -0.214340 -0.000599 -0.000001 0.583416 0.000000 4 O 0.064668 0.132816 -0.013650 -0.002937 0.009532 -0.008817 5 N 0.052969 -0.055068 -0.030483 -0.003766 0.106319 -0.005106 6 N -0.005256 0.005847 0.005581 -0.618975 -0.001803 -0.457406 7 N -0.005776 0.022030 -0.121884 0.013995 0.039626 0.008158 8 N -0.015420 0.011120 0.308417 0.000279 0.002889 -0.000302 9 N -0.000000 -0.000000 0.000000 0.000200 0.000000 0.050138 10 C -0.720835 1.369071 -0.338151 0.835777 -1.538267 -0.144166 11 C 0.645988 0.362888 0.127570 -0.969612 -0.317126 0.289911 12 C 0.033091 0.229756 -0.157041 -0.224793 -0.550110 -0.028721 13 C -3.906433 -3.238530 -0.178733 0.354633 -0.423150 -0.063881 14 C -0.180959 0.098191 -0.013845 -0.116322 -0.059103 -0.105103 15 C 0.300015 -0.022493 0.053237 2.775236 0.040834 -0.737301 16 C -11.375478 -4.242422 0.097936 -0.001639 3.583579 -0.006040 17 C 1.951443 -0.417718 -0.132171 -0.057266 -1.404282 0.005747 18 C 0.065974 -0.002035 0.046218 -7.056041 0.003580 1.426727 19 C 20.931417 0.019111 0.126107 -0.033597 -2.968126 0.002517 20 C 0.019111 12.792525 -0.034084 -0.011998 -1.017356 -0.000808 21 C 0.126107 -0.034084 5.874819 -0.020828 0.025546 0.000289 22 C -0.033597 -0.011998 -0.020828 17.351506 0.003374 -1.049516 23 C -2.968126 -1.017356 0.025546 0.003374 11.067014 -0.000283 24 C 0.002517 -0.000808 0.000289 -1.049516 -0.000283 10.881880 25 C 0.009283 -0.036796 -0.075444 0.003242 0.016128 0.001727 26 C 0.000420 -0.000454 0.000064 2.038963 0.000111 0.584730 27 C -0.000197 0.004842 0.003349 -2.549132 -0.000454 0.543303 28 C -0.000030 -0.000008 -0.000140 -0.395902 0.000006 -2.176640 29 C 0.000424 0.000950 0.000185 -0.252819 -0.000117 -2.629219 30 C -0.000062 0.000112 -0.000075 -0.091850 0.000000 0.586569 31 C -0.000000 0.000012 -0.000028 -0.042399 -0.000000 -2.277462 32 H 0.398575 0.035061 -0.001872 -0.004157 -0.006506 0.028572 33 H -0.017985 0.008565 -0.025823 0.045045 0.013261 0.018139 34 H -0.036882 -0.000838 0.007572 0.048636 -0.001919 0.000006 35 H -0.005462 0.003210 -0.000197 -0.002881 0.001297 0.013775 36 H -0.043447 -0.055057 -0.001901 -0.001568 0.045329 -0.001501 37 H 0.015123 0.002349 0.000750 -0.013185 -0.005342 -0.004760 38 H -0.024010 0.039418 0.000860 0.007202 0.013582 -0.009040 39 H 0.106080 -0.141235 0.008754 -0.001248 0.023341 -0.000967 40 H 0.771602 -0.045586 -0.001105 -0.000363 -0.293036 -0.000030 41 H -0.083983 0.552182 -0.000132 0.000089 -0.229119 0.000008 42 H 0.007105 -0.001261 0.440507 -0.001786 0.005294 -0.000245 43 H -0.000616 -0.000153 -0.000707 0.573384 0.000067 -0.031779 44 H 0.000327 -0.002401 0.025874 -0.000028 -0.000128 0.000153 45 H 0.000015 -0.000007 0.000030 -0.071089 -0.000002 -0.030401 46 H -0.000033 0.001440 0.000109 0.006836 -0.000074 -0.212236 47 H 0.000000 -0.000000 -0.000001 0.022240 -0.000000 0.051662 48 H 0.000006 -0.000054 -0.000001 0.001373 -0.000001 0.088335 25 26 27 28 29 30 1 S -0.002447 -0.682459 0.939481 -0.223900 0.246003 -0.020570 2 F -0.000451 0.000099 -0.000239 0.000005 -0.000022 0.000001 3 F 0.000093 -0.000000 0.000000 -0.000000 0.000000 -0.000000 4 O 0.003140 -0.002303 0.003487 -0.000432 0.007678 0.000514 5 N -0.185102 -0.001900 0.005792 -0.000416 0.003698 0.000350 6 N 0.001705 -0.319291 0.621610 -0.066704 0.200038 0.009537 7 N 0.315267 0.005181 -0.010828 0.000496 -0.003780 -0.000121 8 N 0.310110 -0.000097 0.000103 -0.000008 0.000058 -0.000000 9 N -0.000000 0.016371 0.009486 -0.014363 0.037985 0.930142 10 C 0.110135 0.023366 -0.066301 0.027932 0.037173 0.007174 11 C -0.017631 0.006799 -0.069120 0.009607 -0.056467 -0.023465 12 C -0.197085 -0.037729 0.105980 -0.007799 0.011770 0.002917 13 C 0.086741 -0.014818 -0.002119 -0.001592 0.003823 0.001382 14 C -0.000562 -0.080166 0.064116 -0.012235 0.037381 -0.006735 15 C -0.019800 -1.154097 -0.566584 0.031971 0.038548 -0.006822 16 C -0.028006 0.006508 -0.010658 -0.000604 -0.002212 -0.000777 17 C 0.009303 0.001293 0.013404 0.000499 0.008140 0.000778 18 C 0.004664 -0.519902 0.628001 -0.195009 -0.279278 -0.448797 19 C 0.009283 0.000420 -0.000197 -0.000030 0.000424 -0.000062 20 C -0.036796 -0.000454 0.004842 -0.000008 0.000950 0.000112 21 C -0.075444 0.000064 0.003349 -0.000140 0.000185 -0.000075 22 C 0.003242 2.038963 -2.549132 -0.395902 -0.252819 -0.091850 23 C 0.016128 0.000111 -0.000454 0.000006 -0.000117 0.000000 24 C 0.001727 0.584730 0.543303 -2.176640 -2.629219 0.586569 25 C 5.350870 0.000675 -0.001994 0.000085 -0.000719 -0.000044 26 C 0.000675 9.053266 -1.812471 0.879359 -1.010335 -0.013636 27 C -0.001994 -1.812471 9.644240 -0.254110 -0.586382 -0.361214 28 C 0.000085 0.879359 -0.254110 10.659709 -2.555723 -0.121656 29 C -0.000719 -1.010335 -0.586382 -2.555723 12.921354 0.688715 30 C -0.000044 -0.013636 -0.361214 -0.121656 0.688715 14.632984 31 C 0.000008 -0.867248 -0.399460 0.823620 -0.551328 -11.754008 32 H -0.001894 0.028898 -0.042250 0.001866 -0.010697 -0.002451 33 H -0.006242 0.007510 -0.029863 0.002936 -0.013175 0.001019 34 H -0.011896 -0.003580 -0.002789 -0.000224 -0.000749 0.000109 35 H -0.000038 0.006734 -0.007143 0.001395 -0.015410 0.000112 36 H 0.000966 0.000012 0.001600 -0.000195 0.000542 -0.000158 37 H -0.000134 -0.003197 0.011583 -0.000421 0.005206 0.001011 38 H -0.011127 -0.002394 0.003605 -0.000373 0.000901 0.001144 39 H 0.002529 -0.000020 0.001106 -0.000049 0.000924 -0.000016 40 H 0.000043 -0.000026 0.000057 -0.000001 0.000011 0.000000 41 H -0.002217 -0.000004 -0.000002 -0.000000 -0.000002 0.000002 42 H 0.026701 0.000004 0.000084 -0.000017 0.000013 -0.000019 43 H 0.000044 -0.003142 -0.065117 -0.027208 -0.009355 -0.004344 44 H 0.436290 0.000019 -0.000097 0.000008 -0.000094 -0.000006 45 H 0.000006 0.392601 0.010869 0.094180 -0.043881 -0.031303 46 H 0.000103 -0.033490 0.425208 -0.042606 0.222053 -0.059266 47 H 0.000000 -0.008494 0.012459 0.239439 0.078665 0.026583 48 H 0.000004 0.029397 0.018184 0.059241 0.216237 -0.001514 31 32 33 34 35 36 1 S -0.016032 -0.111650 -0.071642 -0.075316 0.014717 -0.011688 2 F 0.000000 0.001537 0.000601 -0.024338 0.000200 0.001120 3 F -0.000000 0.000042 0.000006 -0.000237 0.000014 -0.000661 4 O 0.000053 0.016670 0.009262 0.002065 -0.006340 0.006015 5 N 0.000029 -0.007777 0.140515 -0.051486 -0.002541 0.008994 6 N -0.001547 -0.017786 -0.027881 -0.015947 -0.011387 0.032192 7 N 0.000018 0.010677 -0.002178 0.016871 0.002650 0.001914 8 N 0.000000 -0.000173 0.011642 0.003895 -0.000009 -0.000073 9 N -0.770590 0.000001 0.000001 -0.000000 0.000003 0.000000 10 C 0.004435 -0.833452 0.122301 -0.023045 -0.010256 0.110411 11 C -0.008332 0.746318 -0.101182 0.013104 0.052954 -0.291783 12 C -0.001391 0.180871 0.024065 0.287538 0.005753 -0.115952 13 C 0.000296 -0.614406 0.018657 0.069113 -0.056617 0.195370 14 C -0.000648 -0.275800 -0.036735 0.007419 0.370063 0.509825 15 C 0.064791 0.284989 -0.024064 0.178033 -0.025502 -0.153010 16 C -0.000106 0.027234 0.032716 0.048606 0.003294 0.059000 17 C 0.000222 -0.062227 0.090590 -0.078447 0.014376 0.065301 18 C 0.298447 0.280839 -0.071974 -0.100085 0.031286 0.010207 19 C -0.000000 0.398575 -0.017985 -0.036882 -0.005462 -0.043447 20 C 0.000012 0.035061 0.008565 -0.000838 0.003210 -0.055057 21 C -0.000028 -0.001872 -0.025823 0.007572 -0.000197 -0.001901 22 C -0.042399 -0.004157 0.045045 0.048636 -0.002881 -0.001568 23 C -0.000000 -0.006506 0.013261 -0.001919 0.001297 0.045329 24 C -2.277462 0.028572 0.018139 0.000006 0.013775 -0.001501 25 C 0.000008 -0.001894 -0.006242 -0.011896 -0.000038 0.000966 26 C -0.867248 0.028898 0.007510 -0.003580 0.006734 0.000012 27 C -0.399460 -0.042250 -0.029863 -0.002789 -0.007143 0.001600 28 C 0.823620 0.001866 0.002936 -0.000224 0.001395 -0.000195 29 C -0.551328 -0.010697 -0.013175 -0.000749 -0.015410 0.000542 30 C -11.754008 -0.002451 0.001019 0.000109 0.000112 -0.000158 31 C 23.469306 -0.000352 0.000048 0.000056 -0.000604 -0.000042 32 H -0.000352 0.758810 -0.010422 -0.012703 0.008207 -0.030852 33 H 0.000048 -0.010422 0.613662 -0.043661 -0.000281 0.005125 34 H 0.000056 -0.012703 -0.043661 0.555200 -0.000669 -0.001486 35 H -0.000604 0.008207 -0.000281 -0.000669 0.490038 -0.033137 36 H -0.000042 -0.030852 0.005125 -0.001486 -0.033137 0.587892 37 H 0.000268 -0.011990 -0.002668 0.001300 -0.026656 -0.040782 38 H 0.000094 -0.008198 0.000666 0.005318 0.003835 -0.003680 39 H -0.000001 -0.000433 0.002691 -0.002730 -0.003999 0.002072 40 H 0.000000 -0.003037 -0.000064 -0.000279 -0.000031 -0.000954 41 H 0.000000 0.001789 -0.000434 0.001140 0.000493 -0.003166 42 H -0.000003 0.002047 -0.002078 -0.017328 0.000031 -0.000358 43 H -0.000439 0.000079 -0.001915 0.002597 -0.000249 0.000193 44 H 0.000001 -0.000196 -0.000367 0.000408 -0.000018 0.000045 45 H 0.049399 0.000254 -0.000940 -0.000331 0.000186 -0.000054 46 H 0.064365 -0.001755 -0.005073 -0.000262 -0.004720 -0.000614 47 H -0.127954 0.000019 0.000035 0.000011 -0.000039 0.000002 48 H -0.125227 0.000108 -0.000006 0.000006 0.000460 0.000055 37 38 39 40 41 42 1 S 0.017137 0.000483 -0.000195 0.001152 -0.000159 0.004282 2 F -0.000664 -0.000189 0.000975 -0.014542 0.000562 -0.000093 3 F 0.000002 -0.000096 0.000874 -0.017727 -0.023039 -0.000096 4 O -0.002236 0.197104 0.022276 -0.000103 -0.000332 0.000266 5 N -0.001299 -0.038541 0.003078 -0.001166 -0.002596 -0.108612 6 N -0.006588 -0.010427 0.002716 -0.000117 -0.000052 0.000164 7 N -0.002476 0.018444 -0.015635 -0.001717 -0.000581 -0.000363 8 N 0.000017 0.005689 -0.000642 0.000233 0.000139 -0.055769 9 N -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.170182 0.095834 -0.062237 0.024328 0.045358 -0.019829 11 C 0.017625 -0.052836 0.055409 -0.000343 0.007786 0.004770 12 C 0.021728 -0.107774 -0.003502 0.006958 0.025039 0.050855 13 C -0.038366 0.069511 -0.109076 0.053950 0.002622 -0.019071 14 C 0.429484 0.022823 0.001009 0.006479 0.000124 -0.000789 15 C 0.125641 0.053623 0.020492 -0.009245 0.005005 -0.001106 16 C -0.000240 0.012684 0.049933 -0.276708 -0.011928 0.014441 17 C -0.024535 0.013514 0.349616 0.046808 0.003140 -0.005344 18 C -0.021017 -0.044366 0.005953 -0.000838 -0.000221 0.003722 19 C 0.015123 -0.024010 0.106080 0.771602 -0.083983 0.007105 20 C 0.002349 0.039418 -0.141235 -0.045586 0.552182 -0.001261 21 C 0.000750 0.000860 0.008754 -0.001105 -0.000132 0.440507 22 C -0.013185 0.007202 -0.001248 -0.000363 0.000089 -0.001786 23 C -0.005342 0.013582 0.023341 -0.293036 -0.229119 0.005294 24 C -0.004760 -0.009040 -0.000967 -0.000030 0.000008 -0.000245 25 C -0.000134 -0.011127 0.002529 0.000043 -0.002217 0.026701 26 C -0.003197 -0.002394 -0.000020 -0.000026 -0.000004 0.000004 27 C 0.011583 0.003605 0.001106 0.000057 -0.000002 0.000084 28 C -0.000421 -0.000373 -0.000049 -0.000001 -0.000000 -0.000017 29 C 0.005206 0.000901 0.000924 0.000011 -0.000002 0.000013 30 C 0.001011 0.001144 -0.000016 0.000000 0.000002 -0.000019 31 C 0.000268 0.000094 -0.000001 0.000000 0.000000 -0.000003 32 H -0.011990 -0.008198 -0.000433 -0.003037 0.001789 0.002047 33 H -0.002668 0.000666 0.002691 -0.000064 -0.000434 -0.002078 34 H 0.001300 0.005318 -0.002730 -0.000279 0.001140 -0.017328 35 H -0.026656 0.003835 -0.003999 -0.000031 0.000493 0.000031 36 H -0.040782 -0.003680 0.002072 -0.000954 -0.003166 -0.000358 37 H 0.552742 -0.001156 0.001307 0.000230 0.000153 -0.000039 38 H -0.001156 0.428536 -0.009235 -0.000001 0.000774 0.000561 39 H 0.001307 -0.009235 0.490282 0.002223 -0.018652 0.000644 40 H 0.000230 -0.000001 0.002223 0.487350 -0.001912 -0.000358 41 H 0.000153 0.000774 -0.018652 -0.001912 0.486384 -0.000310 42 H -0.000039 0.000561 0.000644 -0.000358 -0.000310 0.468712 43 H -0.000975 0.000008 -0.000026 -0.000012 0.000001 -0.000043 44 H 0.000018 -0.001090 0.000069 0.000011 -0.000099 0.000244 45 H 0.000224 0.000035 0.000008 0.000000 -0.000000 0.000008 46 H 0.002126 -0.004509 0.000489 -0.000001 -0.000030 0.000032 47 H -0.000020 -0.000018 0.000000 0.000000 0.000000 -0.000000 48 H -0.000118 0.000134 -0.000008 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.134413 -0.000027 0.043160 0.015931 -0.002262 -0.000874 2 F -0.000037 0.000029 0.000000 -0.000023 0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000266 -0.000978 0.000040 0.001854 -0.000002 -0.000122 5 N -0.000920 0.000336 -0.000106 -0.001102 0.000003 -0.000039 6 N -0.009356 0.000098 0.002498 0.039053 -0.000126 -0.001547 7 N 0.000108 -0.064355 0.000048 -0.001379 -0.000003 0.000017 8 N 0.000008 -0.066367 -0.000003 -0.000022 0.000000 -0.000000 9 N 0.000026 -0.000000 -0.000705 -0.001086 0.001820 0.002840 10 C 0.003455 0.019588 0.004148 0.009941 -0.000156 0.000251 11 C -0.020467 0.001734 0.000659 -0.009194 0.000052 0.001216 12 C -0.001601 -0.012220 -0.001334 0.001528 0.000076 -0.000422 13 C 0.004753 0.001145 0.000023 -0.006701 0.000004 0.000138 14 C 0.002960 0.000541 -0.000491 -0.000910 0.000029 0.000830 15 C 0.156262 -0.000302 -0.046692 -0.008473 0.003196 -0.003208 16 C 0.000063 -0.002345 0.000029 -0.006094 -0.000000 0.000099 17 C -0.001833 -0.003734 0.000130 0.005997 -0.000005 -0.000255 18 C -0.182102 0.000327 0.010142 -0.038787 -0.007850 0.001758 19 C -0.000616 0.000327 0.000015 -0.000033 0.000000 0.000006 20 C -0.000153 -0.002401 -0.000007 0.001440 -0.000000 -0.000054 21 C -0.000707 0.025874 0.000030 0.000109 -0.000001 -0.000001 22 C 0.573384 -0.000028 -0.071089 0.006836 0.022240 0.001373 23 C 0.000067 -0.000128 -0.000002 -0.000074 -0.000000 -0.000001 24 C -0.031779 0.000153 -0.030401 -0.212236 0.051662 0.088335 25 C 0.000044 0.436290 0.000006 0.000103 0.000000 0.000004 26 C -0.003142 0.000019 0.392601 -0.033490 -0.008494 0.029397 27 C -0.065117 -0.000097 0.010869 0.425208 0.012459 0.018184 28 C -0.027208 0.000008 0.094180 -0.042606 0.239439 0.059241 29 C -0.009355 -0.000094 -0.043881 0.222053 0.078665 0.216237 30 C -0.004344 -0.000006 -0.031303 -0.059266 0.026583 -0.001514 31 C -0.000439 0.000001 0.049399 0.064365 -0.127954 -0.125227 32 H 0.000079 -0.000196 0.000254 -0.001755 0.000019 0.000108 33 H -0.001915 -0.000367 -0.000940 -0.005073 0.000035 -0.000006 34 H 0.002597 0.000408 -0.000331 -0.000262 0.000011 0.000006 35 H -0.000249 -0.000018 0.000186 -0.004720 -0.000039 0.000460 36 H 0.000193 0.000045 -0.000054 -0.000614 0.000002 0.000055 37 H -0.000975 0.000018 0.000224 0.002126 -0.000020 -0.000118 38 H 0.000008 -0.001090 0.000035 -0.004509 -0.000018 0.000134 39 H -0.000026 0.000069 0.000008 0.000489 0.000000 -0.000008 40 H -0.000012 0.000011 0.000000 -0.000001 0.000000 0.000000 41 H 0.000001 -0.000099 -0.000000 -0.000030 0.000000 0.000000 42 H -0.000043 0.000244 0.000008 0.000032 -0.000000 0.000000 43 H 0.423844 -0.000001 -0.022925 0.000895 0.004813 -0.000201 44 H -0.000001 0.462516 -0.000000 0.000010 0.000000 0.000001 45 H -0.022925 -0.000000 0.571834 -0.006693 -0.033436 0.003675 46 H 0.000895 0.000010 -0.006693 0.536694 0.003829 -0.031798 47 H 0.004813 0.000000 -0.033436 0.003829 0.498269 -0.004217 48 H -0.000201 0.000001 0.003675 -0.031798 -0.004217 0.501667 Mulliken charges: 1 1 S -0.133954 2 F -0.119069 3 F -0.181484 4 O -0.189905 5 N 0.188331 6 N 0.311222 7 N -0.168039 8 N -0.217793 9 N -0.253242 10 C 1.029813 11 C 0.029646 12 C -1.163878 13 C 0.823122 14 C -0.899084 15 C 0.309261 16 C -1.327477 17 C 0.030034 18 C -0.160507 19 C 0.300297 20 C -0.182590 21 C -0.010035 22 C -0.112464 23 C -0.814776 24 C 1.097591 25 C -0.090231 26 C -0.511127 27 C -0.233423 28 C -0.733982 29 C -0.746710 30 C 2.057757 31 C -1.830269 32 H 0.259572 33 H 0.327596 34 H 0.258223 35 H 0.189103 36 H 0.147937 37 H 0.173025 38 H 0.332678 39 H 0.215058 40 H 0.267865 41 H 0.246179 42 H 0.204433 43 H 0.346640 44 H 0.205061 45 H 0.106195 46 H 0.138441 47 H 0.241377 48 H 0.243583 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.133954 2 F -0.119069 3 F -0.181484 4 O 0.142773 5 N 0.188331 6 N 0.311222 7 N -0.168039 8 N -0.217793 9 N -0.253242 10 C 1.029813 11 C 0.289218 12 C -0.578058 13 C 0.823122 14 C -0.389020 15 C 0.309261 16 C -1.327477 17 C 0.245091 18 C -0.160507 19 C 0.568163 20 C 0.063589 21 C 0.194397 22 C 0.234176 23 C -0.814776 24 C 1.097591 25 C 0.114830 26 C -0.404932 27 C -0.094982 28 C -0.492605 29 C -0.503127 30 C 2.057757 31 C -1.830269 Electronic spatial extent (au): = 17701.1864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4013 Y= -3.7412 Z= 5.8148 Tot= 8.7740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -270.1309 YY= -196.9529 ZZ= -170.8126 XY= -5.6171 XZ= 27.7450 YZ= -6.8762 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4987 YY= 15.6792 ZZ= 41.8195 XY= -5.6171 XZ= 27.7450 YZ= -6.8762 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -653.8405 YYY= -2.9126 ZZZ= -34.4436 XYY= 20.6576 XXY= -144.4390 XXZ= 250.4408 XZZ= -25.6189 YZZ= 14.3877 YYZ= -39.3435 XYZ= 29.0518 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28059.1131 YYYY= -3247.2609 ZZZZ= -1987.7943 XXXY= -841.6634 XXXZ= 1757.1375 YYYX= 408.0326 YYYZ= -20.0779 ZZZX= 56.5214 ZZZY= 120.0757 XXYY= -4145.7265 XXZZ= -3568.2916 YYZZ= -863.5437 XXYZ= 52.2685 YYXZ= 74.1873 ZZXY= -53.4149 N-N= 3.072931526512D+03 E-N=-1.035366684225D+04 KE= 1.789677445848D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\21-Jun-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=acetonitrile)\\gaussian input\\0,1\S,0.7502940728,-1.705 3142574,2.5531856476\F,-3.5793459326,-1.1471030659,1.7504310402\F,-7.0 621882473,-1.2010643947,-1.3932661158\O,-0.921384086,0.2992218958,-1.3 0674557\N,-2.1406802882,2.0821763781,0.7075903585\N,1.5615403766,-1.01 2038652,0.2168357172\N,-1.8273564508,2.806927563,-0.4011418219\N,-3.44 87004612,3.8411610569,0.7748460105\N,8.7160378712,0.9112516594,-1.6162 845223\C,-1.5893674885,-0.2017798862,-0.1594086363\C,-0.8886423731,-1. 5532655701,0.2341203129\C,-1.4516469551,0.8277773487,0.9962269443\C,-3 .0755191171,-0.4703020815,-0.4794285727\C,-0.8134051441,-2.5239641561, -0.9578792807\C,0.4830755434,-1.3690182215,0.8437590161\C,-3.992439140 2,-0.9269306664,0.4683800708\C,-3.5784413542,-0.2733282391,-1.77022882 18\C,2.6682765257,-0.9673799459,1.0455533804\C,-5.3272201204,-1.179876 5215,0.1981356812\C,-4.9115114281,-0.5122531429,-2.0962086058\C,-3.108 5055658,2.7176420927,1.392411847\C,2.4136991421,-1.3121797602,2.349730 4435\C,-5.7592415683,-0.9618805378,-1.0991160079\C,3.9731842855,-0.570 1943743,0.4870700247\C,-2.6410912944,3.8476725548,-0.3171850837\C,5.14 34485865,-0.5901176113,1.2656447347\C,4.067634258,-0.1583785369,-0.852 5780948\C,6.3640039052,-0.2105389068,0.7307581563\C,5.2841382667,0.223 1203064,-1.3993215806\C,6.4435696819,0.2003824743,-0.6099107308\C,7.69 878554,0.5928921118,-1.1660354694\H,-1.5150410373,-2.0079286331,1.0032 212953\H,-0.3943670998,1.0489843161,1.1439057556\H,-1.8636968358,0.439 9562335,1.9250177654\H,-0.1799868252,-2.1206772734,-1.7468965581\H,-1. 8078593925,-2.7118128244,-1.3664139265\H,-0.3947803013,-3.4773884429,- 0.6291278433\H,-1.0975646175,1.2557692969,-1.3684142975\H,-2.899245210 3,0.0689272438,-2.5387201358\H,-5.9962191745,-1.5316220599,0.972009078 8\H,-5.2828264864,-0.3554823826,-3.1006012607\H,-3.5223852706,2.338432 8506,2.3137901179\H,3.09120022,-1.3566251852,3.1872141457\H,-2.6464718 905,4.6285450719,-1.0622242753\H,5.1085389951,-0.908561037,2.299691744 6\H,3.1742910341,-0.1398656693,-1.4617725777\H,7.2562774571,-0.2323336 196,1.3436015927\H,5.340736395,0.5391812017,-2.4334430924\\Version=ES6 4L-G16RevA.03\HF=-1795.8253859\RMSD=2.098e-09\RMSF=4.445e-05\Dipole=-2 .1250443,-1.4718913,2.2877063\Quadrupole=-42.7488962,11.6570998,31.091 7965,-4.1762105,20.6277618,-5.1123105\PG=C01 [X(C22H17F2N5O1S1)]\\@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 1 days 4 hours 57 minutes 27.6 seconds. Elapsed time: 0 days 7 hours 14 minutes 48.6 seconds. File lengths (MBytes): RWF= 558 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 21 03:25:02 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-97453.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7502940728,-1.7053142574,2.5531856476 F,0,-3.5793459326,-1.1471030659,1.7504310402 F,0,-7.0621882473,-1.2010643947,-1.3932661158 O,0,-0.921384086,0.2992218958,-1.30674557 N,0,-2.1406802882,2.0821763781,0.7075903585 N,0,1.5615403766,-1.012038652,0.2168357172 N,0,-1.8273564508,2.806927563,-0.4011418219 N,0,-3.4487004612,3.8411610569,0.7748460105 N,0,8.7160378712,0.9112516594,-1.6162845223 C,0,-1.5893674885,-0.2017798862,-0.1594086363 C,0,-0.8886423731,-1.5532655701,0.2341203129 C,0,-1.4516469551,0.8277773487,0.9962269443 C,0,-3.0755191171,-0.4703020815,-0.4794285727 C,0,-0.8134051441,-2.5239641561,-0.9578792807 C,0,0.4830755434,-1.3690182215,0.8437590161 C,0,-3.9924391402,-0.9269306664,0.4683800708 C,0,-3.5784413542,-0.2733282391,-1.7702288218 C,0,2.6682765257,-0.9673799459,1.0455533804 C,0,-5.3272201204,-1.1798765215,0.1981356812 C,0,-4.9115114281,-0.5122531429,-2.0962086058 C,0,-3.1085055658,2.7176420927,1.392411847 C,0,2.4136991421,-1.3121797602,2.3497304435 C,0,-5.7592415683,-0.9618805378,-1.0991160079 C,0,3.9731842855,-0.5701943743,0.4870700247 C,0,-2.6410912944,3.8476725548,-0.3171850837 C,0,5.1434485865,-0.5901176113,1.2656447347 C,0,4.067634258,-0.1583785369,-0.8525780948 C,0,6.3640039052,-0.2105389068,0.7307581563 C,0,5.2841382667,0.2231203064,-1.3993215806 C,0,6.4435696819,0.2003824743,-0.6099107308 C,0,7.69878554,0.5928921118,-1.1660354694 H,0,-1.5150410373,-2.0079286331,1.0032212953 H,0,-0.3943670998,1.0489843161,1.1439057556 H,0,-1.8636968358,0.4399562335,1.9250177654 H,0,-0.1799868252,-2.1206772734,-1.7468965581 H,0,-1.8078593925,-2.7118128244,-1.3664139265 H,0,-0.3947803013,-3.4773884429,-0.6291278433 H,0,-1.0975646175,1.2557692969,-1.3684142975 H,0,-2.8992452103,0.0689272438,-2.5387201358 H,0,-5.9962191745,-1.5316220599,0.9720090788 H,0,-5.2828264864,-0.3554823826,-3.1006012607 H,0,-3.5223852706,2.3384328506,2.3137901179 H,0,3.09120022,-1.3566251852,3.1872141457 H,0,-2.6464718905,4.6285450719,-1.0622242753 H,0,5.1085389951,-0.908561037,2.2996917446 H,0,3.1742910341,-0.1398656693,-1.4617725777 H,0,7.2562774571,-0.2323336196,1.3436015927 H,0,5.340736395,0.5391812017,-2.4334430924 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7626 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7213 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3648 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.357 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.419 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9746 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3611 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.46 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3452 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2975 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3833 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3238 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3264 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3582 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1571 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5724 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5538 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5437 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5391 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5124 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0912 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0902 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0876 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3956 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3992 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0892 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0914 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0919 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3852 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.393 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0812 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3728 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4739 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3846 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0817 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3838 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0822 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0789 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0781 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4057 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4047 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0793 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3856 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0825 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3872 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0814 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4045 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0827 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4028 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0828 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.3294 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 108.2156 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.6554 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.1942 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.1497 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.6069 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 103.0296 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 103.0555 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.2199 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.0067 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.3025 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1126 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.3534 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.7781 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.7184 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.6018 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.1838 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.1634 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.1292 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 106.6976 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 112.3596 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.0672 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.2416 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.7316 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.4251 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.9105 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 123.2734 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8479 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 115.8764 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.8509 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7275 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.649 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8114 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.5679 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.1641 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.2713 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.3458 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 126.344 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.4647 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.4534 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 124.0819 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.391 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.3241 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.2829 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.3716 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.3413 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.2871 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.0472 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0483 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.9045 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.2525 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.3774 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.37 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.343 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 123.0061 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.6503 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4177 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.4003 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.1819 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.3559 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.2934 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.3507 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5573 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.993 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.4497 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.3765 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.8772 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.746 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 121.0399 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.4224 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.5371 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 121.0289 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 119.1242 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 119.8468 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9034 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.128 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9684 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9033 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.1665 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.9302 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6746 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1323 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.1931 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.983 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9771 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.5239 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.3935 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3091 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.6198 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -159.0728 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -39.895 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 81.9414 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) -179.9321 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.2089 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -57.5759 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 62.3871 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.6569 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 122.7661 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -117.2709 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.0011 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) 0.004 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.7375 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) 179.6925 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) -0.049 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.5851 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.3024 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.346 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.6167 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.353 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.8254 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.1976 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.9274 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.3529 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8293 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.8334 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 72.5429 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -170.502 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.2971 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -45.9208 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 71.0343 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.7624 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -167.8614 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -50.9063 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.3328 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -54.2438 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -174.2891 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -177.3068 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.1165 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.9287 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -56.215 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.7916 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.1631 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.8727 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.6941 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.4493 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -114.9839 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -57.0902 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.4767 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.6221 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.2459 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.5231 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -62.6335 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 176.4985 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.2213 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.884 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.248 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.0291 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 110.1187 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -72.3113 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -123.6796 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 53.8904 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -6.5363 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 171.0337 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.3782 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.6503 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.8373 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1912 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.6521 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.1785 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.1788 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.2947 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.9376 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.0871 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.0901 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8851 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0705 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9244 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.3982 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4557 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.059 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.8618 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.9814 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.0978 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -175.9229 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 4.1271 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 4.1193 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -175.8307 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9906 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0329 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.0156 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9921 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9822 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0415 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1624 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8139 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.7996 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.4772 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.1512 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.572 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.8393 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.1101 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.1123 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.9384 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0871 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9484 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.6413 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.2201 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0099 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9352 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9589 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) 0.0138 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0186 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) 179.9841 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.843 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.1543 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0568 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9459 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.998 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0007 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 0.750294 -1.705314 2.553186 2 9 0 -3.579346 -1.147103 1.750431 3 9 0 -7.062188 -1.201064 -1.393266 4 8 0 -0.921384 0.299222 -1.306746 5 7 0 -2.140680 2.082176 0.707590 6 7 0 1.561540 -1.012039 0.216836 7 7 0 -1.827356 2.806928 -0.401142 8 7 0 -3.448700 3.841161 0.774846 9 7 0 8.716038 0.911252 -1.616285 10 6 0 -1.589367 -0.201780 -0.159409 11 6 0 -0.888642 -1.553266 0.234120 12 6 0 -1.451647 0.827777 0.996227 13 6 0 -3.075519 -0.470302 -0.479429 14 6 0 -0.813405 -2.523964 -0.957879 15 6 0 0.483076 -1.369018 0.843759 16 6 0 -3.992439 -0.926931 0.468380 17 6 0 -3.578441 -0.273328 -1.770229 18 6 0 2.668277 -0.967380 1.045553 19 6 0 -5.327220 -1.179877 0.198136 20 6 0 -4.911511 -0.512253 -2.096209 21 6 0 -3.108506 2.717642 1.392412 22 6 0 2.413699 -1.312180 2.349730 23 6 0 -5.759242 -0.961881 -1.099116 24 6 0 3.973184 -0.570194 0.487070 25 6 0 -2.641091 3.847673 -0.317185 26 6 0 5.143449 -0.590118 1.265645 27 6 0 4.067634 -0.158379 -0.852578 28 6 0 6.364004 -0.210539 0.730758 29 6 0 5.284138 0.223120 -1.399322 30 6 0 6.443570 0.200382 -0.609911 31 6 0 7.698786 0.592892 -1.166035 32 1 0 -1.515041 -2.007929 1.003221 33 1 0 -0.394367 1.048984 1.143906 34 1 0 -1.863697 0.439956 1.925018 35 1 0 -0.179987 -2.120677 -1.746897 36 1 0 -1.807859 -2.711813 -1.366414 37 1 0 -0.394780 -3.477388 -0.629128 38 1 0 -1.097565 1.255769 -1.368414 39 1 0 -2.899245 0.068927 -2.538720 40 1 0 -5.996219 -1.531622 0.972009 41 1 0 -5.282826 -0.355482 -3.100601 42 1 0 -3.522385 2.338433 2.313790 43 1 0 3.091200 -1.356625 3.187214 44 1 0 -2.646472 4.628545 -1.062224 45 1 0 5.108539 -0.908561 2.299692 46 1 0 3.174291 -0.139866 -1.461773 47 1 0 7.256277 -0.232334 1.343602 48 1 0 5.340736 0.539181 -2.433443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438671 0.000000 3 F 8.767191 4.692114 0.000000 4 O 4.659586 4.301505 6.322011 0.000000 5 N 5.109701 3.685854 6.278098 2.953499 0.000000 6 N 2.568518 5.366458 8.774785 3.194623 4.849891 7 N 5.977680 4.830434 6.667216 2.815935 1.361148 8 N 7.180351 5.084448 6.571304 4.823452 2.193050 9 N 9.363972 12.913096 15.920554 9.661796 11.164219 10 C 3.884945 2.915671 5.698486 1.419009 2.504414 11 C 2.843817 3.115133 6.394146 2.409782 3.874043 12 C 3.699894 2.999346 6.426823 2.421618 1.459998 13 C 5.035757 2.384151 4.154834 2.432472 2.966156 14 C 3.929748 4.108664 6.402102 2.846708 5.074641 15 C 1.762566 4.168281 7.871690 3.062712 4.337439 16 C 5.238875 1.364836 3.600588 3.753119 3.541321 17 C 6.283347 3.627469 3.624816 2.757278 3.708793 18 C 2.548756 6.289828 10.034161 4.474735 5.704391 19 C 6.539000 2.337896 2.354384 4.885058 4.588526 20 C 7.422688 4.119992 2.365164 4.147633 4.719095 21 C 5.983333 3.909747 6.224779 4.232931 1.345170 22 C 1.721298 6.025197 10.188955 5.204730 5.912753 23 C 7.501070 3.592516 1.356983 5.003834 5.062060 24 C 3.993038 7.679168 11.212186 5.284927 6.668061 25 C 7.111694 5.486633 6.796602 4.065480 2.101797 26 C 4.711818 8.753993 12.506823 6.647579 7.778889 27 C 4.999698 8.138153 11.191626 5.030504 6.782137 28 C 6.088459 10.039277 13.629206 7.582094 8.808333 29 C 6.316401 9.505777 12.428198 6.206679 7.938709 30 C 6.786033 10.384882 13.600853 7.398506 8.886299 31 C 8.209500 11.778353 14.871323 8.626318 10.126378 32 H 2.761468 2.358113 6.096312 3.318331 4.148226 33 H 3.298860 3.915963 7.480628 2.616406 2.075444 34 H 3.439437 2.343649 6.381870 3.369281 2.062944 35 H 4.419124 4.973408 6.952369 2.568913 5.247171 36 H 4.787531 3.911675 5.467271 3.139384 5.233985 37 H 3.818188 4.608035 7.086599 3.872888 5.978607 38 H 5.249909 4.654055 6.450844 0.974590 2.465935 39 H 6.511112 4.509777 4.500560 2.341523 3.894499 40 H 6.931503 2.568087 2.615356 5.856506 5.290996 41 H 8.377702 5.202021 2.606939 4.761170 5.506141 42 H 5.887698 3.531229 6.229006 4.902231 2.134163 43 H 2.450187 6.826744 11.139852 6.248067 6.733978 44 H 8.045308 6.491486 7.320689 4.666772 3.141984 45 H 4.437722 8.708498 12.722032 7.129173 8.001905 46 H 4.944318 7.546151 10.291567 4.122061 6.155691 47 H 6.779424 10.881776 14.609837 8.612842 9.698674 48 H 7.139775 9.995810 12.567536 6.367196 8.259450 6 7 8 9 10 6 N 0.000000 7 N 5.143056 0.000000 8 N 6.997674 2.254183 0.000000 9 N 7.631920 10.781156 12.739024 0.000000 10 C 3.275103 3.027770 4.547012 10.467221 0.000000 11 C 2.509307 4.505111 5.995508 10.087008 1.572385 12 C 3.615477 2.451700 3.621838 10.498286 1.553850 13 C 4.720231 3.507745 4.505683 11.926523 1.543750 14 C 3.050613 5.454948 7.103657 10.151083 2.575308 15 C 1.297518 4.932180 6.527601 8.890057 2.581436 16 C 5.560324 4.402880 4.808770 13.008848 2.587415 17 C 5.559994 3.798509 4.839758 12.352374 2.560523 18 C 1.383341 6.045580 7.785419 6.869502 4.490613 19 C 6.890830 5.338800 5.391869 14.313561 3.880213 20 C 6.892050 4.837585 5.416178 13.710098 3.858008 21 C 6.091127 2.205935 1.326429 12.334307 3.638537 22 C 2.316355 6.520805 7.962720 7.771254 4.853175 23 C 7.438286 5.490975 5.649738 14.605129 4.341504 24 C 2.466633 6.770535 8.638706 5.395687 5.612098 25 C 6.447021 1.323769 1.358237 11.802314 4.186775 26 C 3.756073 7.931596 9.679987 4.829391 6.892924 27 C 2.855326 6.614208 8.668340 4.830633 5.699477 28 C 4.895934 8.802539 10.616373 3.507005 8.003036 29 C 4.242089 7.631892 9.699469 3.506926 6.997357 30 C 5.097812 8.674438 10.631549 2.585002 8.055605 31 C 6.492605 9.809913 11.772201 1.157100 9.376278 32 H 3.327995 5.025198 6.164661 10.957116 2.149280 33 H 2.988787 2.744266 4.154685 9.520352 2.165887 34 H 4.093706 3.318869 3.924707 11.166635 2.198162 35 H 2.849253 5.367138 7.251703 9.399410 2.861580 36 H 4.092526 5.602555 7.086524 11.132899 2.793719 37 H 3.258956 6.449564 8.053492 10.160790 3.518137 38 H 3.837553 1.968325 4.099470 9.822776 1.956531 39 H 5.353521 3.635221 5.050878 11.682260 2.729503 40 H 7.613145 6.171545 5.949414 15.136625 4.740140 41 H 7.634253 5.406310 5.999577 14.134214 4.723968 42 H 6.439657 3.234728 2.152201 12.932955 4.038063 43 H 3.358831 7.375884 8.695217 7.736644 5.868668 44 H 7.152590 2.103870 2.153688 11.967952 5.026389 45 H 4.114632 8.319015 9.905118 5.626779 7.169984 46 H 2.485835 5.901272 8.044567 5.642666 4.938869 47 H 5.857267 9.736203 11.467929 3.492795 8.972481 48 H 4.869557 7.788098 9.922217 3.492684 7.331207 11 12 13 14 15 11 C 0.000000 12 C 2.562644 0.000000 13 C 2.542517 2.549418 0.000000 14 C 1.539084 3.931928 3.092507 0.000000 15 C 1.512355 2.931264 3.901553 2.502132 0.000000 16 C 3.175016 3.132610 1.395562 3.832883 4.512935 17 C 3.590358 3.659094 1.399248 3.656597 4.952715 18 C 3.695045 4.494307 5.963543 4.307993 2.230950 19 C 4.454401 4.437081 2.456165 4.849481 5.849114 20 C 4.764201 4.830062 2.446754 4.705024 6.203146 21 C 4.950766 2.544353 3.697007 6.185935 5.468205 22 C 3.929299 4.620854 6.232529 4.777332 2.449181 23 C 5.084289 5.113581 2.797861 5.188579 6.550347 24 C 4.966666 5.625154 7.115358 5.368103 3.598084 25 C 5.704835 3.501371 4.342805 6.659480 6.190482 26 C 6.194983 6.751170 8.403039 6.645896 4.743812 27 C 5.262252 5.903647 7.159691 5.425093 4.146356 28 C 7.392594 7.888788 9.520327 7.727783 5.995011 29 C 6.627737 7.174613 8.438656 6.702341 5.533220 30 C 7.586106 8.081321 9.543579 7.759306 6.332745 31 C 8.961604 9.405369 10.848385 9.067277 7.743051 32 H 1.091151 2.836423 2.645305 2.145810 2.103831 33 H 2.800665 1.090221 3.483105 4.166420 2.589735 34 H 2.789767 1.087586 2.842261 4.266032 3.154180 35 H 2.179123 4.223178 3.565715 1.089223 2.777794 36 H 2.179197 4.270557 2.723614 1.091388 3.454902 37 H 2.165952 4.721567 4.031295 1.091944 2.717582 38 H 3.240747 2.429008 2.771628 3.812567 3.779106 39 H 3.789812 3.894515 2.136006 3.684138 4.994892 40 H 5.160648 5.120595 3.429805 5.618788 6.482603 41 H 5.644812 5.732542 3.428693 5.410111 7.059098 42 H 5.138769 2.882015 3.986321 6.456415 5.652424 43 H 4.959695 5.496317 7.228988 5.812953 3.506316 44 H 6.556314 4.484491 5.149949 7.384403 7.028343 45 H 6.375611 6.910133 8.654154 6.949152 4.871003 46 H 4.623979 5.327044 6.335165 4.673281 3.750858 47 H 8.325595 8.779092 10.494098 8.698745 6.886084 48 H 7.092206 7.614617 8.698884 7.030904 6.162641 16 17 18 19 20 16 C 0.000000 17 C 2.368535 0.000000 18 C 6.685798 6.887076 0.000000 19 C 1.385155 2.784693 8.043086 0.000000 20 C 2.755679 1.392991 8.217724 2.425397 0.000000 21 C 3.862394 4.378246 6.860824 4.641082 5.084636 22 C 6.687788 7.345681 1.372798 8.035465 8.606101 23 C 2.362172 2.383356 8.696131 1.384567 1.383837 24 C 7.973629 7.887368 1.473921 9.324844 9.252811 25 C 5.023952 4.469072 7.295970 5.723381 5.227684 26 C 9.176792 9.240576 2.513413 10.541456 10.602374 27 C 8.203681 7.701803 2.493108 9.508457 9.071764 28 C 10.384506 10.252370 3.785539 11.743425 11.628414 29 C 9.532356 8.884219 3.773253 10.822255 10.245862 30 C 10.551958 10.100072 4.284515 11.878954 11.474092 31 C 11.902349 11.326572 5.712407 13.216675 12.692760 32 H 2.755379 3.867620 4.310995 3.983283 4.835238 33 H 4.160132 4.514313 3.668131 5.495029 5.774114 34 H 2.919198 4.135695 4.826265 4.195471 5.134797 35 H 4.568071 3.868170 4.152165 5.582317 5.009628 36 H 3.365214 3.040433 5.375540 4.144942 3.873412 37 H 4.544503 4.658735 4.299653 5.503807 5.598680 38 H 4.064270 2.941827 4.995117 5.126055 4.266354 39 H 3.351038 1.081215 6.702108 3.865870 2.140748 40 H 2.152772 3.866371 8.683160 1.081742 3.410229 41 H 3.837874 2.163693 8.988051 3.400480 1.082246 42 H 3.780091 4.848056 7.131698 4.484632 5.431774 43 H 7.599648 8.380566 2.217451 8.935079 9.626573 44 H 5.917575 5.039663 8.000228 6.520175 5.712034 45 H 9.283418 9.614125 2.744304 10.648719 10.949083 46 H 7.463711 6.761091 2.688404 8.724254 8.119198 47 H 11.304075 11.273365 4.656058 12.671004 12.647756 48 H 9.883230 8.980632 4.638446 11.121406 10.311539 21 22 23 24 25 21 C 0.000000 22 C 6.902946 0.000000 23 C 5.174263 8.877737 0.000000 24 C 7.860015 2.540087 9.868613 0.000000 25 C 2.101944 7.699833 5.784987 7.994562 0.000000 26 C 8.891124 3.024590 11.162390 1.405736 9.099362 27 C 8.050370 3.784381 9.862752 1.404696 7.832119 28 C 9.936824 4.409035 12.283568 2.429970 9.932724 29 C 9.189825 4.965074 11.110832 2.430313 8.781666 30 C 10.079089 5.223713 12.267794 2.810687 9.793849 31 C 11.307420 6.627371 13.547704 4.238589 10.873233 32 H 5.002161 4.210956 4.850492 5.696851 6.107334 33 H 3.195735 3.861910 6.152772 4.704113 3.874947 34 H 2.649730 4.641818 5.126968 6.095677 4.152631 35 H 6.468448 4.915611 5.735025 4.964215 6.612285 36 H 6.227502 5.795710 4.329796 6.437577 6.694924 37 H 7.058989 4.631337 5.943578 5.364400 7.668099 38 H 3.715255 5.722581 5.169306 5.699953 3.194608 39 H 4.744816 7.350631 3.363719 7.536191 4.390988 40 H 5.154791 8.524846 2.161093 10.027388 6.469599 41 H 5.861649 9.479340 2.144909 9.929311 5.691457 42 H 1.078904 6.968885 5.248192 8.245034 3.158562 43 H 7.632648 1.078129 9.841685 2.947397 8.498511 44 H 3.144879 8.516982 6.398715 8.558449 1.079293 45 H 9.027310 2.725358 11.386983 2.165438 9.461848 46 H 7.468953 4.059603 8.978599 2.149744 7.143473 47 H 10.776524 5.062502 13.262837 3.409765 10.833401 48 H 9.527463 5.905407 11.280209 3.410324 8.895743 26 27 28 29 30 26 C 0.000000 27 C 2.414672 0.000000 28 C 1.385619 2.789801 0.000000 29 C 2.789838 1.387210 2.427223 0.000000 30 C 2.415143 2.415091 1.404486 1.402843 0.000000 31 C 3.720528 3.721280 2.454581 2.453910 1.427902 32 H 6.812822 6.166935 8.086049 7.548419 8.415362 33 H 5.776580 5.035189 6.887138 6.276582 7.110090 34 H 7.113080 6.576757 8.339332 7.886051 8.688725 35 H 6.305314 4.763686 7.253359 5.955742 7.109962 36 H 7.729813 6.426934 8.799651 7.675373 8.782896 37 H 6.526751 5.565869 7.629073 6.821809 7.764625 38 H 7.021098 5.380073 7.888700 6.464785 7.652312 39 H 8.921460 7.171621 9.827277 8.263762 9.540743 40 H 11.183240 10.319693 12.432963 11.659708 12.659015 41 H 11.306032 9.618918 12.261688 10.718670 12.000870 42 H 9.207154 8.594670 10.331696 9.788596 10.603751 43 H 2.914050 4.325406 4.249580 5.323616 5.299133 44 H 9.661070 8.248504 10.383650 9.078325 10.121367 45 H 1.082533 3.403390 2.127200 3.872239 3.387897 46 H 3.393982 1.081445 3.871234 2.141755 3.395529 47 H 2.144326 3.872482 1.082684 3.408871 2.159617 48 H 3.872659 2.146279 3.409007 1.082823 2.157845 31 32 33 34 35 31 C 0.000000 32 H 9.816544 0.000000 33 H 8.428699 3.258898 0.000000 34 H 10.050824 2.638827 1.771999 0.000000 35 H 8.353198 3.059122 4.295282 4.782748 0.000000 36 H 10.066654 2.489250 4.737432 4.557443 1.773183 37 H 9.075311 2.465534 4.861245 4.901731 1.770934 38 H 8.823613 4.055942 2.617059 3.478391 3.519317 39 H 10.699395 4.332978 4.560335 4.597280 3.579905 40 H 14.022765 4.506529 6.170075 4.676867 6.447324 41 H 13.159187 5.811037 6.624606 6.130254 5.566633 42 H 11.877322 4.963656 3.579917 2.550805 6.895250 43 H 6.631836 5.139210 4.702260 5.419580 5.969078 44 H 11.105027 7.041945 4.769931 5.203905 7.218333 45 H 4.579848 6.838220 5.953974 7.111326 6.768501 46 H 4.592978 5.617445 4.575833 6.098185 3.905905 47 H 2.678636 8.955703 7.759769 9.163184 8.271339 48 H 2.677611 8.080849 6.778550 8.420801 6.166407 36 37 38 39 40 36 H 0.000000 37 H 1.768188 0.000000 38 H 4.030661 4.841821 0.000000 39 H 3.209040 4.742915 2.454437 0.000000 40 H 4.939983 6.142130 6.102782 4.947547 0.000000 41 H 4.542587 6.304560 4.807600 2.485416 4.298650 42 H 6.479852 7.229554 4.539884 5.393127 4.785139 43 H 6.824430 5.586964 6.717448 8.408565 9.355156 44 H 7.394367 8.424004 3.724041 4.799380 7.301135 45 H 8.032970 6.742654 7.526955 9.406929 11.201187 46 H 5.607658 4.956877 4.495027 6.171811 9.589501 47 H 9.780111 8.541705 8.908207 10.876480 13.321220 48 H 7.925272 7.230805 6.565021 8.254061 12.017150 41 42 43 44 45 41 H 0.000000 42 H 6.298569 0.000000 43 H 10.519659 7.625997 0.000000 44 H 5.995488 4.172447 9.316699 0.000000 45 H 11.723887 9.221498 2.249025 10.104564 0.000000 46 H 8.617139 8.077271 4.806296 7.535162 4.298933 47 H 13.303956 11.123384 4.691568 11.290730 2.446257 48 H 10.682023 10.214130 6.343996 9.077369 4.955042 46 47 48 46 H 0.000000 47 H 4.953916 0.000000 48 H 2.469561 4.304718 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): 0.2701027 0.0615927 0.0586528 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 3072.9315265123 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.07D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-97453.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= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2478. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2844 2512. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 966. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3162 2933. Error on total polarization charges = 0.02225 SCF Done: E(RB3LYP) = -1795.82538593 A.U. after 2 cycles NFock= 2 Conv=0.10D-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 0.16490680D+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= 35.6880, EpsInf= 1.8069) 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= 35.6880, EpsInf= 1.8069) 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= 5.10D+02 1.19D+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= 1.11D+02 1.77D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 2.23D+00 1.44D-01. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.43D-02 1.01D-02. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 5.11D-05 4.51D-04. 142 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 1.04D-07 3.13D-05. 74 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.69D-10 1.43D-06. 4 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 2.78D-13 7.88D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 9.84D-14 1.91D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 9.00D-14 1.67D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 3.45D-13 3.20D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 8.10D-14 1.75D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 1.53D-13 1.86D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 2.18D-13 3.19D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 1.13D-13 1.81D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 4.23D-14 1.04D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 6.19D-14 1.19D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 2.24D-13 3.18D-08. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 1.15D-13 1.42D-08. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 4.29D-14 1.02D-08. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 1.50D-13 2.12D-08. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 3.34D-14 9.18D-09. 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 4.21D-14 1.05D-08. 3 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 9.00D-14 1.52D-08. 3 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 4.01D-14 9.33D-09. 3 vectors produced by pass 25 Test12= 7.80D-14 1.00D-09 XBig12= 6.55D-14 1.38D-08. 3 vectors produced by pass 26 Test12= 7.80D-14 1.00D-09 XBig12= 3.12D-14 8.10D-09. 3 vectors produced by pass 27 Test12= 7.80D-14 1.00D-09 XBig12= 7.18D-14 1.24D-08. 3 vectors produced by pass 28 Test12= 7.80D-14 1.00D-09 XBig12= 3.19D-14 8.74D-09. 3 vectors produced by pass 29 Test12= 7.80D-14 1.00D-09 XBig12= 9.94D-14 1.51D-08. 3 vectors produced by pass 30 Test12= 7.80D-14 1.00D-09 XBig12= 3.02D-14 7.37D-09. 3 vectors produced by pass 31 Test12= 7.80D-14 1.00D-09 XBig12= 8.21D-14 1.43D-08. 3 vectors produced by pass 32 Test12= 7.80D-14 1.00D-09 XBig12= 6.96D-14 1.28D-08. 3 vectors produced by pass 33 Test12= 7.80D-14 1.00D-09 XBig12= 1.26D-13 1.88D-08. 3 vectors produced by pass 34 Test12= 7.80D-14 1.00D-09 XBig12= 6.93D-14 1.24D-08. 3 vectors produced by pass 35 Test12= 7.80D-14 1.00D-09 XBig12= 3.73D-14 9.64D-09. 3 vectors produced by pass 36 Test12= 7.80D-14 1.00D-09 XBig12= 9.23D-14 1.45D-08. 3 vectors produced by pass 37 Test12= 7.80D-14 1.00D-09 XBig12= 8.30D-14 1.34D-08. 3 vectors produced by pass 38 Test12= 7.80D-14 1.00D-09 XBig12= 7.82D-14 1.22D-08. 3 vectors produced by pass 39 Test12= 7.80D-14 1.00D-09 XBig12= 3.35D-14 9.20D-09. 3 vectors produced by pass 40 Test12= 7.80D-14 1.00D-09 XBig12= 4.03D-14 1.03D-08. 3 vectors produced by pass 41 Test12= 7.80D-14 1.00D-09 XBig12= 4.70D-14 9.48D-09. 3 vectors produced by pass 42 Test12= 7.80D-14 1.00D-09 XBig12= 1.05D-13 1.57D-08. 3 vectors produced by pass 43 Test12= 7.80D-14 1.00D-09 XBig12= 4.93D-14 1.07D-08. 3 vectors produced by pass 44 Test12= 7.80D-14 1.00D-09 XBig12= 7.17D-14 1.18D-08. 3 vectors produced by pass 45 Test12= 7.80D-14 1.00D-09 XBig12= 1.17D-13 1.81D-08. 3 vectors produced by pass 46 Test12= 7.80D-14 1.00D-09 XBig12= 5.49D-14 1.15D-08. 3 vectors produced by pass 47 Test12= 7.80D-14 1.00D-09 XBig12= 3.17D-14 8.30D-09. 3 vectors produced by pass 48 Test12= 7.80D-14 1.00D-09 XBig12= 3.64D-14 1.22D-08. 3 vectors produced by pass 49 Test12= 7.80D-14 1.00D-09 XBig12= 7.65D-14 1.46D-08. 3 vectors produced by pass 50 Test12= 7.80D-14 1.00D-09 XBig12= 1.12D-13 1.70D-08. 2 vectors produced by pass 51 Test12= 7.80D-14 1.00D-09 XBig12= 2.30D-14 7.09D-09. 2 vectors produced by pass 52 Test12= 7.80D-14 1.00D-09 XBig12= 6.53D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 1076 with 147 vectors. Isotropic polarizability for W= 0.000000 436.56 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 -- -88.89708 -24.71185 -24.70690 -19.13434 -14.42245 Alpha occ. eigenvalues -- -14.36177 -14.32870 -14.32862 -14.32618 -10.28505 Alpha occ. eigenvalues -- -10.28111 -10.27326 -10.25732 -10.25505 -10.23961 Alpha occ. eigenvalues -- -10.23834 -10.22984 -10.22979 -10.22841 -10.21772 Alpha occ. eigenvalues -- -10.21570 -10.21143 -10.20854 -10.20631 -10.20567 Alpha occ. eigenvalues -- -10.20254 -10.20101 -10.19841 -10.19586 -10.19466 Alpha occ. eigenvalues -- -10.16885 -7.98332 -5.94590 -5.94226 -5.93974 Alpha occ. eigenvalues -- -1.24931 -1.24483 -1.10486 -1.04837 -0.98536 Alpha occ. eigenvalues -- -0.93075 -0.92744 -0.89321 -0.88989 -0.86717 Alpha occ. eigenvalues -- -0.83537 -0.81652 -0.81031 -0.78479 -0.77838 Alpha occ. eigenvalues -- -0.77592 -0.75766 -0.73941 -0.68486 -0.66948 Alpha occ. eigenvalues -- -0.65270 -0.65095 -0.65024 -0.63856 -0.62038 Alpha occ. eigenvalues -- -0.61407 -0.59976 -0.58222 -0.57230 -0.55923 Alpha occ. eigenvalues -- -0.55402 -0.54759 -0.53570 -0.52763 -0.51288 Alpha occ. eigenvalues -- -0.50946 -0.49895 -0.49137 -0.48808 -0.48372 Alpha occ. eigenvalues -- -0.47758 -0.47003 -0.46460 -0.46050 -0.45324 Alpha occ. eigenvalues -- -0.45184 -0.44761 -0.44569 -0.44162 -0.43805 Alpha occ. eigenvalues -- -0.42602 -0.41573 -0.41408 -0.40774 -0.40178 Alpha occ. eigenvalues -- -0.39305 -0.39012 -0.38410 -0.38212 -0.37896 Alpha occ. eigenvalues -- -0.37630 -0.37453 -0.37138 -0.36605 -0.36052 Alpha occ. eigenvalues -- -0.35201 -0.34089 -0.31801 -0.30870 -0.30704 Alpha occ. eigenvalues -- -0.30465 -0.29583 -0.29037 -0.28633 -0.28245 Alpha occ. eigenvalues -- -0.27860 -0.26650 -0.24040 Alpha virt. eigenvalues -- -0.07959 -0.04765 -0.03738 -0.03191 -0.02591 Alpha virt. eigenvalues -- -0.02412 -0.01065 -0.00935 -0.00028 0.00341 Alpha virt. eigenvalues -- 0.00732 0.00769 0.01164 0.01340 0.01421 Alpha virt. eigenvalues -- 0.01687 0.02236 0.02417 0.02554 0.02676 Alpha virt. eigenvalues -- 0.03218 0.03321 0.03989 0.04397 0.04574 Alpha virt. eigenvalues -- 0.04771 0.05023 0.05131 0.05326 0.05958 Alpha virt. eigenvalues -- 0.06384 0.06753 0.06819 0.07378 0.07522 Alpha virt. eigenvalues -- 0.07644 0.07745 0.08208 0.08522 0.08863 Alpha virt. eigenvalues -- 0.09137 0.09336 0.09565 0.09838 0.10441 Alpha virt. eigenvalues -- 0.10540 0.10588 0.10824 0.11137 0.11303 Alpha virt. eigenvalues -- 0.11505 0.11737 0.11869 0.12015 0.12236 Alpha virt. eigenvalues -- 0.12508 0.12581 0.12624 0.12767 0.12868 Alpha virt. eigenvalues -- 0.12986 0.13179 0.13331 0.13652 0.13827 Alpha virt. eigenvalues -- 0.13876 0.14049 0.14367 0.14509 0.14672 Alpha virt. eigenvalues -- 0.14962 0.15223 0.15417 0.15663 0.15836 Alpha virt. eigenvalues -- 0.16065 0.16314 0.16504 0.16697 0.16828 Alpha virt. eigenvalues -- 0.16863 0.17285 0.17433 0.17608 0.17799 Alpha virt. eigenvalues -- 0.18008 0.18167 0.18402 0.18706 0.19064 Alpha virt. eigenvalues -- 0.19223 0.19340 0.19610 0.19768 0.19821 Alpha virt. eigenvalues -- 0.20431 0.20600 0.20814 0.20979 0.21259 Alpha virt. eigenvalues -- 0.21511 0.21595 0.22242 0.22500 0.22632 Alpha virt. eigenvalues -- 0.22776 0.22939 0.23154 0.23334 0.23695 Alpha virt. eigenvalues -- 0.23954 0.24064 0.24180 0.24510 0.24604 Alpha virt. eigenvalues -- 0.24755 0.25187 0.25623 0.25773 0.25834 Alpha virt. eigenvalues -- 0.26065 0.26300 0.26408 0.26439 0.26892 Alpha virt. eigenvalues -- 0.27082 0.27213 0.27530 0.27751 0.27972 Alpha virt. eigenvalues -- 0.28094 0.28274 0.28470 0.28839 0.29165 Alpha virt. eigenvalues -- 0.29374 0.29657 0.29752 0.30215 0.30453 Alpha virt. eigenvalues -- 0.30717 0.30869 0.31121 0.31382 0.31523 Alpha virt. eigenvalues -- 0.31949 0.32214 0.32591 0.32804 0.33102 Alpha virt. eigenvalues -- 0.33244 0.33590 0.33860 0.34447 0.34521 Alpha virt. eigenvalues -- 0.34907 0.35004 0.35332 0.36004 0.36112 Alpha virt. eigenvalues -- 0.36461 0.36637 0.36790 0.36896 0.37451 Alpha virt. eigenvalues -- 0.38155 0.38240 0.38770 0.39141 0.39498 Alpha virt. eigenvalues -- 0.40105 0.40256 0.40679 0.40923 0.41482 Alpha virt. eigenvalues -- 0.41585 0.41880 0.42163 0.42963 0.43250 Alpha virt. eigenvalues -- 0.43679 0.43857 0.44400 0.44411 0.44943 Alpha virt. eigenvalues -- 0.45119 0.45761 0.46708 0.46938 0.47376 Alpha virt. eigenvalues -- 0.47725 0.48027 0.48398 0.49965 0.50018 Alpha virt. eigenvalues -- 0.50596 0.51061 0.51757 0.52765 0.53775 Alpha virt. eigenvalues -- 0.54121 0.54588 0.55348 0.55715 0.56115 Alpha virt. eigenvalues -- 0.56722 0.57083 0.57521 0.58030 0.58392 Alpha virt. eigenvalues -- 0.58681 0.59196 0.59724 0.59926 0.60224 Alpha virt. eigenvalues -- 0.60650 0.61126 0.61748 0.62055 0.62579 Alpha virt. eigenvalues -- 0.63188 0.63273 0.63697 0.63861 0.64157 Alpha virt. eigenvalues -- 0.64536 0.64652 0.65583 0.65707 0.66097 Alpha virt. eigenvalues -- 0.66486 0.67331 0.67981 0.68242 0.68885 Alpha virt. eigenvalues -- 0.69097 0.69357 0.69873 0.70423 0.70442 Alpha virt. eigenvalues -- 0.70945 0.71364 0.71950 0.72372 0.72700 Alpha virt. eigenvalues -- 0.72972 0.73262 0.74132 0.74318 0.75200 Alpha virt. eigenvalues -- 0.75534 0.75917 0.76446 0.76629 0.77310 Alpha virt. eigenvalues -- 0.77523 0.77689 0.78365 0.78697 0.78933 Alpha virt. eigenvalues -- 0.79468 0.80192 0.80583 0.80828 0.81670 Alpha virt. eigenvalues -- 0.82480 0.82614 0.83089 0.83709 0.84638 Alpha virt. eigenvalues -- 0.84714 0.86520 0.86612 0.87378 0.87608 Alpha virt. eigenvalues -- 0.88011 0.88295 0.88605 0.89415 0.89491 Alpha virt. eigenvalues -- 0.89793 0.90187 0.90235 0.90987 0.91489 Alpha virt. eigenvalues -- 0.91909 0.91998 0.92780 0.93350 0.93755 Alpha virt. eigenvalues -- 0.94353 0.94630 0.95219 0.95700 0.95908 Alpha virt. eigenvalues -- 0.96605 0.97120 0.97681 0.97884 0.98122 Alpha virt. eigenvalues -- 0.98669 0.99344 0.99775 1.00750 1.01146 Alpha virt. eigenvalues -- 1.01524 1.01769 1.02627 1.03396 1.03513 Alpha virt. eigenvalues -- 1.04078 1.04923 1.05529 1.05827 1.06022 Alpha virt. eigenvalues -- 1.06412 1.06729 1.07060 1.08052 1.08749 Alpha virt. eigenvalues -- 1.09456 1.10412 1.10561 1.11664 1.12536 Alpha virt. eigenvalues -- 1.13206 1.14009 1.14630 1.15804 1.16611 Alpha virt. eigenvalues -- 1.17665 1.17909 1.18210 1.19166 1.21178 Alpha virt. eigenvalues -- 1.21584 1.23656 1.23857 1.25340 1.27292 Alpha virt. eigenvalues -- 1.27449 1.28076 1.29490 1.29793 1.30326 Alpha virt. eigenvalues -- 1.30668 1.31785 1.32387 1.33802 1.34538 Alpha virt. eigenvalues -- 1.35425 1.36870 1.37598 1.37796 1.39282 Alpha virt. eigenvalues -- 1.39865 1.41434 1.43464 1.44139 1.44337 Alpha virt. eigenvalues -- 1.45134 1.45883 1.46765 1.47570 1.48488 Alpha virt. eigenvalues -- 1.49350 1.49727 1.50146 1.50614 1.51026 Alpha virt. eigenvalues -- 1.51852 1.51921 1.51996 1.52520 1.53111 Alpha virt. eigenvalues -- 1.54186 1.54932 1.55138 1.55564 1.56050 Alpha virt. eigenvalues -- 1.56723 1.57427 1.58274 1.58932 1.59689 Alpha virt. eigenvalues -- 1.60132 1.60658 1.61247 1.61759 1.62247 Alpha virt. eigenvalues -- 1.63057 1.63574 1.65116 1.65561 1.66882 Alpha virt. eigenvalues -- 1.67281 1.67989 1.68340 1.68411 1.68744 Alpha virt. eigenvalues -- 1.69744 1.69936 1.70926 1.71759 1.72463 Alpha virt. eigenvalues -- 1.73226 1.73978 1.74152 1.74698 1.75388 Alpha virt. eigenvalues -- 1.75678 1.76059 1.76278 1.77685 1.78363 Alpha virt. eigenvalues -- 1.78933 1.79447 1.80593 1.81356 1.81949 Alpha virt. eigenvalues -- 1.82972 1.83609 1.84546 1.85926 1.87818 Alpha virt. eigenvalues -- 1.88265 1.89206 1.89369 1.89988 1.90886 Alpha virt. eigenvalues -- 1.91285 1.92211 1.93125 1.93593 1.94396 Alpha virt. eigenvalues -- 1.95035 1.95591 1.95831 1.96106 1.96850 Alpha virt. eigenvalues -- 1.97457 1.98367 1.98807 1.99355 1.99515 Alpha virt. eigenvalues -- 2.00071 2.01314 2.01775 2.03515 2.04784 Alpha virt. eigenvalues -- 2.05088 2.06324 2.07220 2.08047 2.08182 Alpha virt. eigenvalues -- 2.09066 2.09185 2.09747 2.10393 2.11688 Alpha virt. eigenvalues -- 2.12108 2.12571 2.13846 2.14474 2.15235 Alpha virt. eigenvalues -- 2.16545 2.17457 2.19746 2.21200 2.21354 Alpha virt. eigenvalues -- 2.22687 2.23750 2.24886 2.27161 2.28434 Alpha virt. eigenvalues -- 2.29118 2.31371 2.31766 2.32391 2.33456 Alpha virt. eigenvalues -- 2.34308 2.35258 2.35474 2.36240 2.38243 Alpha virt. eigenvalues -- 2.39783 2.41106 2.43457 2.43662 2.44588 Alpha virt. eigenvalues -- 2.45057 2.45720 2.46273 2.46893 2.47568 Alpha virt. eigenvalues -- 2.49556 2.51786 2.52879 2.55119 2.55799 Alpha virt. eigenvalues -- 2.58365 2.59362 2.60028 2.60240 2.60978 Alpha virt. eigenvalues -- 2.62150 2.62308 2.63132 2.63636 2.64307 Alpha virt. eigenvalues -- 2.65642 2.66490 2.67473 2.68598 2.69221 Alpha virt. eigenvalues -- 2.70107 2.71222 2.71326 2.71620 2.72488 Alpha virt. eigenvalues -- 2.72790 2.73677 2.74375 2.75021 2.75882 Alpha virt. eigenvalues -- 2.76482 2.76843 2.77952 2.78980 2.79482 Alpha virt. eigenvalues -- 2.79930 2.80493 2.81222 2.81762 2.82394 Alpha virt. eigenvalues -- 2.82645 2.84099 2.84592 2.85067 2.86141 Alpha virt. eigenvalues -- 2.86461 2.87267 2.88754 2.89835 2.90470 Alpha virt. eigenvalues -- 2.91204 2.91572 2.92608 2.93266 2.95328 Alpha virt. eigenvalues -- 2.95451 2.96096 2.97535 2.97871 2.98233 Alpha virt. eigenvalues -- 2.98942 3.01376 3.02729 3.03910 3.05498 Alpha virt. eigenvalues -- 3.06169 3.07658 3.08374 3.09085 3.10162 Alpha virt. eigenvalues -- 3.11788 3.13064 3.13944 3.14570 3.15530 Alpha virt. eigenvalues -- 3.17247 3.18875 3.19647 3.20314 3.20658 Alpha virt. eigenvalues -- 3.22877 3.25757 3.26301 3.27415 3.29956 Alpha virt. eigenvalues -- 3.33590 3.35458 3.37043 3.39543 3.42967 Alpha virt. eigenvalues -- 3.43436 3.47462 3.50259 3.51958 3.53779 Alpha virt. eigenvalues -- 3.54615 3.55939 3.57246 3.58095 3.61428 Alpha virt. eigenvalues -- 3.63712 3.67473 3.68791 3.71328 3.74333 Alpha virt. eigenvalues -- 3.77302 3.78165 3.78921 3.81430 3.82143 Alpha virt. eigenvalues -- 3.82849 3.84488 3.84670 3.89110 3.90997 Alpha virt. eigenvalues -- 3.91893 3.92592 3.93860 3.95392 3.96645 Alpha virt. eigenvalues -- 3.97205 3.99245 4.00346 4.01656 4.03221 Alpha virt. eigenvalues -- 4.04975 4.06160 4.07925 4.10239 4.11142 Alpha virt. eigenvalues -- 4.12473 4.15685 4.16650 4.19489 4.20621 Alpha virt. eigenvalues -- 4.23840 4.27986 4.33614 4.47088 4.47867 Alpha virt. eigenvalues -- 4.58875 4.60813 4.66242 4.80348 4.81431 Alpha virt. eigenvalues -- 4.82549 4.85722 4.87814 5.07449 5.09552 Alpha virt. eigenvalues -- 5.23637 5.42920 5.49872 5.71448 6.32242 Alpha virt. eigenvalues -- 6.39096 6.43139 6.51966 6.70647 6.80215 Alpha virt. eigenvalues -- 8.06959 17.31448 17.52201 17.54775 23.55673 Alpha virt. eigenvalues -- 23.58839 23.75842 23.77320 23.86075 23.86579 Alpha virt. eigenvalues -- 23.89018 23.90030 23.92464 23.93071 23.93919 Alpha virt. eigenvalues -- 23.94160 23.97477 24.00770 24.01070 24.05997 Alpha virt. eigenvalues -- 24.08510 24.08595 24.09658 24.16208 24.16987 Alpha virt. eigenvalues -- 24.45142 35.48010 35.52672 35.66069 35.67697 Alpha virt. eigenvalues -- 35.88092 50.00680 66.78773 66.82812 189.25899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.804488 -0.005756 0.000016 0.000735 -0.056869 0.505337 2 F -0.005756 8.991821 -0.000829 -0.000187 0.013630 -0.000635 3 F 0.000016 -0.000829 9.166940 -0.000002 -0.000021 0.000000 4 O 0.000735 -0.000187 -0.000002 7.863362 0.033838 0.006984 5 N -0.056869 0.013630 -0.000021 0.033838 7.852868 -0.020069 6 N 0.505337 -0.000635 0.000000 0.006984 -0.020069 7.108637 7 N -0.013756 -0.003425 -0.000072 0.056118 0.233311 -0.006428 8 N -0.000137 0.000085 0.000029 -0.000653 0.034858 -0.000490 9 N 0.000030 0.000000 0.000000 -0.000000 -0.000000 -0.000009 10 C -0.529720 -0.081203 0.002612 0.672942 -0.664461 -0.190979 11 C 0.230119 -0.051441 0.001433 -0.133245 -0.197283 -0.354746 12 C 0.513503 -0.114144 0.001008 -0.242131 -1.313927 0.116879 13 C -0.152006 -0.355286 -0.001558 -0.372157 0.032140 -0.058984 14 C 0.040766 0.008296 -0.000246 -0.031956 -0.055545 0.214251 15 C -3.782747 -0.002359 -0.000033 -0.170203 0.043686 -0.672152 16 C -0.103852 0.710075 -0.026344 -0.035264 0.596446 -0.045243 17 C 0.073734 0.064778 -0.062128 0.138952 0.456751 0.010077 18 C 3.797620 0.004000 0.000000 -0.036149 -0.001742 0.727506 19 C -0.071906 -0.079090 -0.226975 0.064668 0.052969 -0.005256 20 C 0.026780 0.005019 -0.214340 0.132816 -0.055068 0.005847 21 C 0.008713 -0.003560 -0.000599 -0.013650 -0.030483 0.005581 22 C -4.372056 -0.001790 -0.000001 -0.002937 -0.003766 -0.618975 23 C -0.009202 0.056158 0.583416 0.009532 0.106319 -0.001803 24 C 0.301410 0.000381 0.000000 -0.008817 -0.005106 -0.457406 25 C -0.002447 -0.000451 0.000093 0.003140 -0.185102 0.001705 26 C -0.682459 0.000099 -0.000000 -0.002303 -0.001900 -0.319291 27 C 0.939481 -0.000239 0.000000 0.003487 0.005792 0.621610 28 C -0.223900 0.000005 -0.000000 -0.000432 -0.000416 -0.066704 29 C 0.246003 -0.000022 0.000000 0.007678 0.003698 0.200038 30 C -0.020570 0.000001 -0.000000 0.000514 0.000350 0.009537 31 C -0.016032 0.000000 -0.000000 0.000053 0.000029 -0.001547 32 H -0.111650 0.001537 0.000042 0.016670 -0.007777 -0.017786 33 H -0.071642 0.000601 0.000006 0.009262 0.140515 -0.027881 34 H -0.075316 -0.024338 -0.000237 0.002065 -0.051486 -0.015947 35 H 0.014717 0.000200 0.000014 -0.006340 -0.002541 -0.011387 36 H -0.011688 0.001120 -0.000661 0.006015 0.008994 0.032192 37 H 0.017137 -0.000664 0.000002 -0.002236 -0.001299 -0.006588 38 H 0.000483 -0.000189 -0.000096 0.197104 -0.038541 -0.010427 39 H -0.000195 0.000975 0.000874 0.022276 0.003078 0.002716 40 H 0.001152 -0.014542 -0.017727 -0.000103 -0.001166 -0.000117 41 H -0.000159 0.000562 -0.023039 -0.000332 -0.002596 -0.000052 42 H 0.004282 -0.000093 -0.000096 0.000266 -0.108612 0.000164 43 H -0.134413 -0.000037 -0.000000 -0.000266 -0.000920 -0.009356 44 H -0.000027 0.000029 0.000002 -0.000978 0.000336 0.000098 45 H 0.043160 0.000000 -0.000000 0.000040 -0.000106 0.002498 46 H 0.015931 -0.000023 0.000000 0.001854 -0.001102 0.039053 47 H -0.002262 0.000000 0.000000 -0.000002 0.000003 -0.000126 48 H -0.000874 0.000000 -0.000000 -0.000122 -0.000039 -0.001547 7 8 9 10 11 12 1 S -0.013756 -0.000137 0.000030 -0.529720 0.230119 0.513503 2 F -0.003425 0.000085 0.000000 -0.081203 -0.051441 -0.114144 3 F -0.000072 0.000029 0.000000 0.002612 0.001433 0.001008 4 O 0.056118 -0.000653 -0.000000 0.672942 -0.133245 -0.242131 5 N 0.233311 0.034858 -0.000000 -0.664461 -0.197283 -1.313927 6 N -0.006428 -0.000490 -0.000009 -0.190979 -0.354746 0.116879 7 N 6.963116 -0.028924 -0.000000 -0.067816 -0.125772 -0.433119 8 N -0.028924 6.678610 -0.000000 0.002009 -0.002488 -0.020074 9 N -0.000000 -0.000000 6.996755 -0.000006 0.000032 0.000002 10 C -0.067816 0.002009 -0.000006 30.630481 -5.818375 -6.825184 11 C -0.125772 -0.002488 0.000032 -5.818375 14.175529 1.654756 12 C -0.433119 -0.020074 0.000002 -6.825184 1.654756 18.473152 13 C 0.195536 0.010037 -0.000000 5.488273 -5.206582 -3.203530 14 C -0.047769 0.001664 0.000003 1.114931 -1.003690 -0.421254 15 C -0.117160 0.006031 -0.000252 -7.379088 1.907766 2.146065 16 C 0.033680 0.003499 0.000000 -9.483302 0.560774 0.375269 17 C 0.280319 0.020939 -0.000000 1.820595 -1.252628 -3.443130 18 C 0.025775 -0.002919 -0.005580 -2.645322 1.179361 0.359288 19 C -0.005776 -0.015420 -0.000000 -0.720835 0.645988 0.033091 20 C 0.022030 0.011120 -0.000000 1.369071 0.362888 0.229756 21 C -0.121884 0.308417 0.000000 -0.338151 0.127570 -0.157041 22 C 0.013995 0.000279 0.000200 0.835777 -0.969612 -0.224793 23 C 0.039626 0.002889 0.000000 -1.538267 -0.317126 -0.550110 24 C 0.008158 -0.000302 0.050138 -0.144166 0.289911 -0.028721 25 C 0.315267 0.310110 -0.000000 0.110135 -0.017631 -0.197085 26 C 0.005181 -0.000097 0.016371 0.023366 0.006799 -0.037729 27 C -0.010828 0.000103 0.009486 -0.066301 -0.069120 0.105980 28 C 0.000496 -0.000008 -0.014363 0.027932 0.009607 -0.007799 29 C -0.003780 0.000058 0.037985 0.037173 -0.056467 0.011770 30 C -0.000121 -0.000000 0.930142 0.007174 -0.023465 0.002917 31 C 0.000018 0.000000 -0.770590 0.004435 -0.008332 -0.001391 32 H 0.010677 -0.000173 0.000001 -0.833452 0.746318 0.180871 33 H -0.002178 0.011642 0.000001 0.122301 -0.101182 0.024065 34 H 0.016871 0.003895 -0.000000 -0.023045 0.013104 0.287538 35 H 0.002650 -0.000009 0.000003 -0.010256 0.052954 0.005753 36 H 0.001914 -0.000073 0.000000 0.110411 -0.291783 -0.115952 37 H -0.002476 0.000017 -0.000001 -0.170182 0.017625 0.021728 38 H 0.018444 0.005689 0.000000 0.095834 -0.052836 -0.107774 39 H -0.015635 -0.000642 0.000000 -0.062237 0.055409 -0.003502 40 H -0.001717 0.000233 -0.000000 0.024328 -0.000343 0.006958 41 H -0.000581 0.000139 -0.000000 0.045358 0.007786 0.025039 42 H -0.000363 -0.055769 0.000000 -0.019829 0.004770 0.050855 43 H 0.000108 0.000008 0.000026 0.003455 -0.020467 -0.001601 44 H -0.064355 -0.066367 -0.000000 0.019588 0.001734 -0.012220 45 H 0.000048 -0.000003 -0.000705 0.004148 0.000659 -0.001334 46 H -0.001379 -0.000022 -0.001086 0.009941 -0.009194 0.001528 47 H -0.000003 0.000000 0.001820 -0.000156 0.000052 0.000076 48 H 0.000017 -0.000000 0.002840 0.000251 0.001216 -0.000422 13 14 15 16 17 18 1 S -0.152006 0.040766 -3.782747 -0.103852 0.073734 3.797620 2 F -0.355286 0.008296 -0.002359 0.710075 0.064778 0.004000 3 F -0.001558 -0.000246 -0.000033 -0.026344 -0.062128 0.000000 4 O -0.372157 -0.031956 -0.170203 -0.035264 0.138952 -0.036149 5 N 0.032140 -0.055545 0.043686 0.596446 0.456751 -0.001742 6 N -0.058984 0.214251 -0.672152 -0.045243 0.010077 0.727506 7 N 0.195536 -0.047769 -0.117160 0.033680 0.280319 0.025775 8 N 0.010037 0.001664 0.006031 0.003499 0.020939 -0.002919 9 N -0.000000 0.000003 -0.000252 0.000000 -0.000000 -0.005580 10 C 5.488273 1.114931 -7.379088 -9.483302 1.820595 -2.645322 11 C -5.206582 -1.003690 1.907766 0.560774 -1.252628 1.179361 12 C -3.203530 -0.421254 2.146065 0.375269 -3.443130 0.359288 13 C 22.316527 0.569534 -2.504383 -2.935721 0.020928 -0.854557 14 C 0.569534 7.541787 -0.838657 -0.583388 0.184690 -0.455202 15 C -2.504383 -0.838657 22.259119 2.177100 -1.629344 -7.105824 16 C -2.935721 -0.583388 2.177100 32.624862 -4.900950 0.388973 17 C 0.020928 0.184690 -1.629344 -4.900950 13.830105 -0.036209 18 C -0.854557 -0.455202 -7.105824 0.388973 -0.036209 16.971942 19 C -3.906432 -0.180959 0.300015 -11.375479 1.951443 0.065974 20 C -3.238530 0.098191 -0.022493 -4.242422 -0.417718 -0.002035 21 C -0.178733 -0.013845 0.053237 0.097936 -0.132171 0.046218 22 C 0.354633 -0.116322 2.775235 -0.001639 -0.057266 -7.056040 23 C -0.423151 -0.059103 0.040834 3.583580 -1.404282 0.003580 24 C -0.063881 -0.105103 -0.737301 -0.006040 0.005747 1.426727 25 C 0.086741 -0.000562 -0.019800 -0.028006 0.009303 0.004664 26 C -0.014818 -0.080166 -1.154097 0.006508 0.001293 -0.519902 27 C -0.002119 0.064116 -0.566584 -0.010658 0.013404 0.628001 28 C -0.001592 -0.012235 0.031971 -0.000604 0.000499 -0.195009 29 C 0.003823 0.037381 0.038548 -0.002212 0.008140 -0.279278 30 C 0.001382 -0.006735 -0.006822 -0.000777 0.000778 -0.448797 31 C 0.000296 -0.000648 0.064791 -0.000106 0.000222 0.298447 32 H -0.614406 -0.275800 0.284989 0.027234 -0.062227 0.280839 33 H 0.018657 -0.036735 -0.024064 0.032716 0.090590 -0.071974 34 H 0.069113 0.007419 0.178033 0.048606 -0.078447 -0.100085 35 H -0.056617 0.370063 -0.025502 0.003294 0.014376 0.031286 36 H 0.195370 0.509825 -0.153010 0.059000 0.065301 0.010207 37 H -0.038366 0.429484 0.125641 -0.000240 -0.024535 -0.021017 38 H 0.069511 0.022823 0.053623 0.012684 0.013514 -0.044366 39 H -0.109076 0.001009 0.020492 0.049933 0.349616 0.005953 40 H 0.053950 0.006479 -0.009245 -0.276708 0.046808 -0.000838 41 H 0.002622 0.000124 0.005005 -0.011928 0.003140 -0.000221 42 H -0.019071 -0.000789 -0.001106 0.014441 -0.005344 0.003722 43 H 0.004753 0.002960 0.156262 0.000063 -0.001833 -0.182102 44 H 0.001145 0.000541 -0.000302 -0.002345 -0.003734 0.000327 45 H 0.000023 -0.000491 -0.046692 0.000029 0.000130 0.010142 46 H -0.006701 -0.000910 -0.008473 -0.006094 0.005997 -0.038787 47 H 0.000004 0.000029 0.003196 -0.000000 -0.000005 -0.007850 48 H 0.000138 0.000830 -0.003208 0.000099 -0.000255 0.001758 19 20 21 22 23 24 1 S -0.071906 0.026780 0.008713 -4.372056 -0.009202 0.301410 2 F -0.079090 0.005019 -0.003560 -0.001790 0.056158 0.000381 3 F -0.226975 -0.214340 -0.000599 -0.000001 0.583416 0.000000 4 O 0.064668 0.132816 -0.013650 -0.002937 0.009532 -0.008817 5 N 0.052969 -0.055068 -0.030483 -0.003766 0.106319 -0.005106 6 N -0.005256 0.005847 0.005581 -0.618975 -0.001803 -0.457406 7 N -0.005776 0.022030 -0.121884 0.013995 0.039626 0.008158 8 N -0.015420 0.011120 0.308417 0.000279 0.002889 -0.000302 9 N -0.000000 -0.000000 0.000000 0.000200 0.000000 0.050138 10 C -0.720835 1.369071 -0.338151 0.835777 -1.538267 -0.144166 11 C 0.645988 0.362888 0.127570 -0.969612 -0.317126 0.289911 12 C 0.033091 0.229756 -0.157041 -0.224793 -0.550110 -0.028721 13 C -3.906432 -3.238530 -0.178733 0.354633 -0.423151 -0.063881 14 C -0.180959 0.098191 -0.013845 -0.116322 -0.059103 -0.105103 15 C 0.300015 -0.022493 0.053237 2.775235 0.040834 -0.737301 16 C -11.375479 -4.242422 0.097936 -0.001639 3.583580 -0.006040 17 C 1.951443 -0.417718 -0.132171 -0.057266 -1.404282 0.005747 18 C 0.065974 -0.002035 0.046218 -7.056040 0.003580 1.426727 19 C 20.931416 0.019111 0.126107 -0.033597 -2.968126 0.002517 20 C 0.019111 12.792525 -0.034084 -0.011998 -1.017357 -0.000808 21 C 0.126107 -0.034084 5.874819 -0.020828 0.025546 0.000289 22 C -0.033597 -0.011998 -0.020828 17.351505 0.003374 -1.049516 23 C -2.968126 -1.017357 0.025546 0.003374 11.067014 -0.000283 24 C 0.002517 -0.000808 0.000289 -1.049516 -0.000283 10.881880 25 C 0.009283 -0.036796 -0.075444 0.003242 0.016128 0.001727 26 C 0.000420 -0.000454 0.000064 2.038963 0.000111 0.584730 27 C -0.000197 0.004842 0.003349 -2.549131 -0.000454 0.543303 28 C -0.000030 -0.000008 -0.000140 -0.395902 0.000006 -2.176640 29 C 0.000424 0.000950 0.000185 -0.252819 -0.000117 -2.629219 30 C -0.000062 0.000112 -0.000075 -0.091850 0.000000 0.586569 31 C -0.000000 0.000012 -0.000028 -0.042399 -0.000000 -2.277462 32 H 0.398575 0.035061 -0.001872 -0.004157 -0.006506 0.028572 33 H -0.017985 0.008565 -0.025823 0.045045 0.013261 0.018139 34 H -0.036882 -0.000838 0.007572 0.048636 -0.001919 0.000006 35 H -0.005462 0.003210 -0.000197 -0.002881 0.001297 0.013775 36 H -0.043447 -0.055057 -0.001901 -0.001568 0.045329 -0.001501 37 H 0.015123 0.002349 0.000750 -0.013185 -0.005342 -0.004760 38 H -0.024010 0.039418 0.000860 0.007202 0.013582 -0.009040 39 H 0.106080 -0.141235 0.008754 -0.001248 0.023341 -0.000967 40 H 0.771602 -0.045586 -0.001105 -0.000363 -0.293036 -0.000030 41 H -0.083983 0.552182 -0.000132 0.000089 -0.229119 0.000008 42 H 0.007105 -0.001261 0.440507 -0.001786 0.005294 -0.000245 43 H -0.000616 -0.000153 -0.000707 0.573384 0.000067 -0.031779 44 H 0.000327 -0.002401 0.025874 -0.000028 -0.000128 0.000153 45 H 0.000015 -0.000007 0.000030 -0.071089 -0.000002 -0.030401 46 H -0.000033 0.001440 0.000109 0.006836 -0.000074 -0.212236 47 H 0.000000 -0.000000 -0.000001 0.022240 -0.000000 0.051662 48 H 0.000006 -0.000054 -0.000001 0.001373 -0.000001 0.088335 25 26 27 28 29 30 1 S -0.002447 -0.682459 0.939481 -0.223900 0.246003 -0.020570 2 F -0.000451 0.000099 -0.000239 0.000005 -0.000022 0.000001 3 F 0.000093 -0.000000 0.000000 -0.000000 0.000000 -0.000000 4 O 0.003140 -0.002303 0.003487 -0.000432 0.007678 0.000514 5 N -0.185102 -0.001900 0.005792 -0.000416 0.003698 0.000350 6 N 0.001705 -0.319291 0.621610 -0.066704 0.200038 0.009537 7 N 0.315267 0.005181 -0.010828 0.000496 -0.003780 -0.000121 8 N 0.310110 -0.000097 0.000103 -0.000008 0.000058 -0.000000 9 N -0.000000 0.016371 0.009486 -0.014363 0.037985 0.930142 10 C 0.110135 0.023366 -0.066301 0.027932 0.037173 0.007174 11 C -0.017631 0.006799 -0.069120 0.009607 -0.056467 -0.023465 12 C -0.197085 -0.037729 0.105980 -0.007799 0.011770 0.002917 13 C 0.086741 -0.014818 -0.002119 -0.001592 0.003823 0.001382 14 C -0.000562 -0.080166 0.064116 -0.012235 0.037381 -0.006735 15 C -0.019800 -1.154097 -0.566584 0.031971 0.038548 -0.006822 16 C -0.028006 0.006508 -0.010658 -0.000604 -0.002212 -0.000777 17 C 0.009303 0.001293 0.013404 0.000499 0.008140 0.000778 18 C 0.004664 -0.519902 0.628001 -0.195009 -0.279278 -0.448797 19 C 0.009283 0.000420 -0.000197 -0.000030 0.000424 -0.000062 20 C -0.036796 -0.000454 0.004842 -0.000008 0.000950 0.000112 21 C -0.075444 0.000064 0.003349 -0.000140 0.000185 -0.000075 22 C 0.003242 2.038963 -2.549131 -0.395902 -0.252819 -0.091850 23 C 0.016128 0.000111 -0.000454 0.000006 -0.000117 0.000000 24 C 0.001727 0.584730 0.543303 -2.176640 -2.629219 0.586569 25 C 5.350870 0.000675 -0.001994 0.000085 -0.000719 -0.000044 26 C 0.000675 9.053266 -1.812471 0.879359 -1.010335 -0.013636 27 C -0.001994 -1.812471 9.644240 -0.254110 -0.586382 -0.361214 28 C 0.000085 0.879359 -0.254110 10.659708 -2.555723 -0.121656 29 C -0.000719 -1.010335 -0.586382 -2.555723 12.921354 0.688715 30 C -0.000044 -0.013636 -0.361214 -0.121656 0.688715 14.632984 31 C 0.000008 -0.867248 -0.399460 0.823620 -0.551328 -11.754007 32 H -0.001894 0.028898 -0.042250 0.001866 -0.010697 -0.002451 33 H -0.006242 0.007510 -0.029863 0.002936 -0.013175 0.001019 34 H -0.011896 -0.003580 -0.002789 -0.000224 -0.000749 0.000109 35 H -0.000038 0.006734 -0.007143 0.001395 -0.015410 0.000112 36 H 0.000966 0.000012 0.001600 -0.000195 0.000542 -0.000158 37 H -0.000134 -0.003197 0.011583 -0.000421 0.005206 0.001011 38 H -0.011127 -0.002394 0.003605 -0.000373 0.000901 0.001144 39 H 0.002529 -0.000020 0.001106 -0.000049 0.000924 -0.000016 40 H 0.000043 -0.000026 0.000057 -0.000001 0.000011 0.000000 41 H -0.002217 -0.000004 -0.000002 -0.000000 -0.000002 0.000002 42 H 0.026701 0.000004 0.000084 -0.000017 0.000013 -0.000019 43 H 0.000044 -0.003142 -0.065117 -0.027208 -0.009355 -0.004344 44 H 0.436290 0.000019 -0.000097 0.000008 -0.000094 -0.000006 45 H 0.000006 0.392601 0.010869 0.094180 -0.043881 -0.031303 46 H 0.000103 -0.033490 0.425208 -0.042606 0.222053 -0.059266 47 H 0.000000 -0.008494 0.012459 0.239439 0.078665 0.026583 48 H 0.000004 0.029397 0.018184 0.059241 0.216237 -0.001514 31 32 33 34 35 36 1 S -0.016032 -0.111650 -0.071642 -0.075316 0.014717 -0.011688 2 F 0.000000 0.001537 0.000601 -0.024338 0.000200 0.001120 3 F -0.000000 0.000042 0.000006 -0.000237 0.000014 -0.000661 4 O 0.000053 0.016670 0.009262 0.002065 -0.006340 0.006015 5 N 0.000029 -0.007777 0.140515 -0.051486 -0.002541 0.008994 6 N -0.001547 -0.017786 -0.027881 -0.015947 -0.011387 0.032192 7 N 0.000018 0.010677 -0.002178 0.016871 0.002650 0.001914 8 N 0.000000 -0.000173 0.011642 0.003895 -0.000009 -0.000073 9 N -0.770590 0.000001 0.000001 -0.000000 0.000003 0.000000 10 C 0.004435 -0.833452 0.122301 -0.023045 -0.010256 0.110411 11 C -0.008332 0.746318 -0.101182 0.013104 0.052954 -0.291783 12 C -0.001391 0.180871 0.024065 0.287538 0.005753 -0.115952 13 C 0.000296 -0.614406 0.018657 0.069113 -0.056617 0.195370 14 C -0.000648 -0.275800 -0.036735 0.007419 0.370063 0.509825 15 C 0.064791 0.284989 -0.024064 0.178033 -0.025502 -0.153010 16 C -0.000106 0.027234 0.032716 0.048606 0.003294 0.059000 17 C 0.000222 -0.062227 0.090590 -0.078447 0.014376 0.065301 18 C 0.298447 0.280839 -0.071974 -0.100085 0.031286 0.010207 19 C -0.000000 0.398575 -0.017985 -0.036882 -0.005462 -0.043447 20 C 0.000012 0.035061 0.008565 -0.000838 0.003210 -0.055057 21 C -0.000028 -0.001872 -0.025823 0.007572 -0.000197 -0.001901 22 C -0.042399 -0.004157 0.045045 0.048636 -0.002881 -0.001568 23 C -0.000000 -0.006506 0.013261 -0.001919 0.001297 0.045329 24 C -2.277462 0.028572 0.018139 0.000006 0.013775 -0.001501 25 C 0.000008 -0.001894 -0.006242 -0.011896 -0.000038 0.000966 26 C -0.867248 0.028898 0.007510 -0.003580 0.006734 0.000012 27 C -0.399460 -0.042250 -0.029863 -0.002789 -0.007143 0.001600 28 C 0.823620 0.001866 0.002936 -0.000224 0.001395 -0.000195 29 C -0.551328 -0.010697 -0.013175 -0.000749 -0.015410 0.000542 30 C -11.754007 -0.002451 0.001019 0.000109 0.000112 -0.000158 31 C 23.469306 -0.000352 0.000048 0.000056 -0.000604 -0.000042 32 H -0.000352 0.758810 -0.010422 -0.012703 0.008207 -0.030852 33 H 0.000048 -0.010422 0.613662 -0.043661 -0.000281 0.005125 34 H 0.000056 -0.012703 -0.043661 0.555200 -0.000669 -0.001486 35 H -0.000604 0.008207 -0.000281 -0.000669 0.490038 -0.033137 36 H -0.000042 -0.030852 0.005125 -0.001486 -0.033137 0.587892 37 H 0.000268 -0.011990 -0.002668 0.001300 -0.026656 -0.040782 38 H 0.000094 -0.008198 0.000666 0.005318 0.003835 -0.003680 39 H -0.000001 -0.000433 0.002691 -0.002730 -0.003999 0.002072 40 H 0.000000 -0.003037 -0.000064 -0.000279 -0.000031 -0.000954 41 H 0.000000 0.001789 -0.000434 0.001140 0.000493 -0.003166 42 H -0.000003 0.002047 -0.002078 -0.017328 0.000031 -0.000358 43 H -0.000439 0.000079 -0.001915 0.002597 -0.000249 0.000193 44 H 0.000001 -0.000196 -0.000367 0.000408 -0.000018 0.000045 45 H 0.049399 0.000254 -0.000940 -0.000331 0.000186 -0.000054 46 H 0.064365 -0.001755 -0.005073 -0.000262 -0.004720 -0.000614 47 H -0.127954 0.000019 0.000035 0.000011 -0.000039 0.000002 48 H -0.125227 0.000108 -0.000006 0.000006 0.000460 0.000055 37 38 39 40 41 42 1 S 0.017137 0.000483 -0.000195 0.001152 -0.000159 0.004282 2 F -0.000664 -0.000189 0.000975 -0.014542 0.000562 -0.000093 3 F 0.000002 -0.000096 0.000874 -0.017727 -0.023039 -0.000096 4 O -0.002236 0.197104 0.022276 -0.000103 -0.000332 0.000266 5 N -0.001299 -0.038541 0.003078 -0.001166 -0.002596 -0.108612 6 N -0.006588 -0.010427 0.002716 -0.000117 -0.000052 0.000164 7 N -0.002476 0.018444 -0.015635 -0.001717 -0.000581 -0.000363 8 N 0.000017 0.005689 -0.000642 0.000233 0.000139 -0.055769 9 N -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.170182 0.095834 -0.062237 0.024328 0.045358 -0.019829 11 C 0.017625 -0.052836 0.055409 -0.000343 0.007786 0.004770 12 C 0.021728 -0.107774 -0.003502 0.006958 0.025039 0.050855 13 C -0.038366 0.069511 -0.109076 0.053950 0.002622 -0.019071 14 C 0.429484 0.022823 0.001009 0.006479 0.000124 -0.000789 15 C 0.125641 0.053623 0.020492 -0.009245 0.005005 -0.001106 16 C -0.000240 0.012684 0.049933 -0.276708 -0.011928 0.014441 17 C -0.024535 0.013514 0.349616 0.046808 0.003140 -0.005344 18 C -0.021017 -0.044366 0.005953 -0.000838 -0.000221 0.003722 19 C 0.015123 -0.024010 0.106080 0.771602 -0.083983 0.007105 20 C 0.002349 0.039418 -0.141235 -0.045586 0.552182 -0.001261 21 C 0.000750 0.000860 0.008754 -0.001105 -0.000132 0.440507 22 C -0.013185 0.007202 -0.001248 -0.000363 0.000089 -0.001786 23 C -0.005342 0.013582 0.023341 -0.293036 -0.229119 0.005294 24 C -0.004760 -0.009040 -0.000967 -0.000030 0.000008 -0.000245 25 C -0.000134 -0.011127 0.002529 0.000043 -0.002217 0.026701 26 C -0.003197 -0.002394 -0.000020 -0.000026 -0.000004 0.000004 27 C 0.011583 0.003605 0.001106 0.000057 -0.000002 0.000084 28 C -0.000421 -0.000373 -0.000049 -0.000001 -0.000000 -0.000017 29 C 0.005206 0.000901 0.000924 0.000011 -0.000002 0.000013 30 C 0.001011 0.001144 -0.000016 0.000000 0.000002 -0.000019 31 C 0.000268 0.000094 -0.000001 0.000000 0.000000 -0.000003 32 H -0.011990 -0.008198 -0.000433 -0.003037 0.001789 0.002047 33 H -0.002668 0.000666 0.002691 -0.000064 -0.000434 -0.002078 34 H 0.001300 0.005318 -0.002730 -0.000279 0.001140 -0.017328 35 H -0.026656 0.003835 -0.003999 -0.000031 0.000493 0.000031 36 H -0.040782 -0.003680 0.002072 -0.000954 -0.003166 -0.000358 37 H 0.552742 -0.001156 0.001307 0.000230 0.000153 -0.000039 38 H -0.001156 0.428536 -0.009235 -0.000001 0.000774 0.000561 39 H 0.001307 -0.009235 0.490282 0.002223 -0.018652 0.000644 40 H 0.000230 -0.000001 0.002223 0.487350 -0.001912 -0.000358 41 H 0.000153 0.000774 -0.018652 -0.001912 0.486384 -0.000310 42 H -0.000039 0.000561 0.000644 -0.000358 -0.000310 0.468712 43 H -0.000975 0.000008 -0.000026 -0.000012 0.000001 -0.000043 44 H 0.000018 -0.001090 0.000069 0.000011 -0.000099 0.000244 45 H 0.000224 0.000035 0.000008 0.000000 -0.000000 0.000008 46 H 0.002126 -0.004509 0.000489 -0.000001 -0.000030 0.000032 47 H -0.000020 -0.000018 0.000000 0.000000 0.000000 -0.000000 48 H -0.000118 0.000134 -0.000008 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.134413 -0.000027 0.043160 0.015931 -0.002262 -0.000874 2 F -0.000037 0.000029 0.000000 -0.000023 0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000266 -0.000978 0.000040 0.001854 -0.000002 -0.000122 5 N -0.000920 0.000336 -0.000106 -0.001102 0.000003 -0.000039 6 N -0.009356 0.000098 0.002498 0.039053 -0.000126 -0.001547 7 N 0.000108 -0.064355 0.000048 -0.001379 -0.000003 0.000017 8 N 0.000008 -0.066367 -0.000003 -0.000022 0.000000 -0.000000 9 N 0.000026 -0.000000 -0.000705 -0.001086 0.001820 0.002840 10 C 0.003455 0.019588 0.004148 0.009941 -0.000156 0.000251 11 C -0.020467 0.001734 0.000659 -0.009194 0.000052 0.001216 12 C -0.001601 -0.012220 -0.001334 0.001528 0.000076 -0.000422 13 C 0.004753 0.001145 0.000023 -0.006701 0.000004 0.000138 14 C 0.002960 0.000541 -0.000491 -0.000910 0.000029 0.000830 15 C 0.156262 -0.000302 -0.046692 -0.008473 0.003196 -0.003208 16 C 0.000063 -0.002345 0.000029 -0.006094 -0.000000 0.000099 17 C -0.001833 -0.003734 0.000130 0.005997 -0.000005 -0.000255 18 C -0.182102 0.000327 0.010142 -0.038787 -0.007850 0.001758 19 C -0.000616 0.000327 0.000015 -0.000033 0.000000 0.000006 20 C -0.000153 -0.002401 -0.000007 0.001440 -0.000000 -0.000054 21 C -0.000707 0.025874 0.000030 0.000109 -0.000001 -0.000001 22 C 0.573384 -0.000028 -0.071089 0.006836 0.022240 0.001373 23 C 0.000067 -0.000128 -0.000002 -0.000074 -0.000000 -0.000001 24 C -0.031779 0.000153 -0.030401 -0.212236 0.051662 0.088335 25 C 0.000044 0.436290 0.000006 0.000103 0.000000 0.000004 26 C -0.003142 0.000019 0.392601 -0.033490 -0.008494 0.029397 27 C -0.065117 -0.000097 0.010869 0.425208 0.012459 0.018184 28 C -0.027208 0.000008 0.094180 -0.042606 0.239439 0.059241 29 C -0.009355 -0.000094 -0.043881 0.222053 0.078665 0.216237 30 C -0.004344 -0.000006 -0.031303 -0.059266 0.026583 -0.001514 31 C -0.000439 0.000001 0.049399 0.064365 -0.127954 -0.125227 32 H 0.000079 -0.000196 0.000254 -0.001755 0.000019 0.000108 33 H -0.001915 -0.000367 -0.000940 -0.005073 0.000035 -0.000006 34 H 0.002597 0.000408 -0.000331 -0.000262 0.000011 0.000006 35 H -0.000249 -0.000018 0.000186 -0.004720 -0.000039 0.000460 36 H 0.000193 0.000045 -0.000054 -0.000614 0.000002 0.000055 37 H -0.000975 0.000018 0.000224 0.002126 -0.000020 -0.000118 38 H 0.000008 -0.001090 0.000035 -0.004509 -0.000018 0.000134 39 H -0.000026 0.000069 0.000008 0.000489 0.000000 -0.000008 40 H -0.000012 0.000011 0.000000 -0.000001 0.000000 0.000000 41 H 0.000001 -0.000099 -0.000000 -0.000030 0.000000 0.000000 42 H -0.000043 0.000244 0.000008 0.000032 -0.000000 0.000000 43 H 0.423844 -0.000001 -0.022925 0.000895 0.004813 -0.000201 44 H -0.000001 0.462516 -0.000000 0.000010 0.000000 0.000001 45 H -0.022925 -0.000000 0.571834 -0.006693 -0.033436 0.003675 46 H 0.000895 0.000010 -0.006693 0.536694 0.003829 -0.031798 47 H 0.004813 0.000000 -0.033436 0.003829 0.498269 -0.004217 48 H -0.000201 0.000001 0.003675 -0.031798 -0.004217 0.501667 Mulliken charges: 1 1 S -0.133954 2 F -0.119069 3 F -0.181484 4 O -0.189905 5 N 0.188331 6 N 0.311222 7 N -0.168039 8 N -0.217793 9 N -0.253242 10 C 1.029813 11 C 0.029646 12 C -1.163878 13 C 0.823122 14 C -0.899084 15 C 0.309261 16 C -1.327477 17 C 0.030034 18 C -0.160507 19 C 0.300297 20 C -0.182590 21 C -0.010035 22 C -0.112464 23 C -0.814776 24 C 1.097591 25 C -0.090231 26 C -0.511127 27 C -0.233423 28 C -0.733982 29 C -0.746710 30 C 2.057757 31 C -1.830269 32 H 0.259572 33 H 0.327596 34 H 0.258223 35 H 0.189103 36 H 0.147937 37 H 0.173025 38 H 0.332678 39 H 0.215058 40 H 0.267865 41 H 0.246179 42 H 0.204433 43 H 0.346640 44 H 0.205061 45 H 0.106195 46 H 0.138441 47 H 0.241377 48 H 0.243583 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.133954 2 F -0.119069 3 F -0.181484 4 O 0.142773 5 N 0.188331 6 N 0.311222 7 N -0.168039 8 N -0.217793 9 N -0.253242 10 C 1.029813 11 C 0.289218 12 C -0.578058 13 C 0.823122 14 C -0.389020 15 C 0.309261 16 C -1.327477 17 C 0.245091 18 C -0.160507 19 C 0.568163 20 C 0.063589 21 C 0.194397 22 C 0.234176 23 C -0.814776 24 C 1.097591 25 C 0.114830 26 C -0.404932 27 C -0.094982 28 C -0.492605 29 C -0.503127 30 C 2.057757 31 C -1.830269 APT charges: 1 1 S -0.200689 2 F -0.730244 3 F -0.786971 4 O -0.922526 5 N -0.366872 6 N -0.692132 7 N -0.459399 8 N -0.656981 9 N -0.721116 10 C 0.720595 11 C 0.078435 12 C 0.329707 13 C -0.247281 14 C 0.007364 15 C 0.496858 16 C 0.792542 17 C 0.029082 18 C 0.066790 19 C -0.278587 20 C -0.212170 21 C 0.427663 22 C -0.025227 23 C 0.901984 24 C 0.460728 25 C 0.346179 26 C -0.258526 27 C -0.282455 28 C 0.100157 29 C 0.124879 30 C -0.222812 31 C 0.642698 32 H 0.005430 33 H -0.014316 34 H 0.055128 35 H 0.022319 36 H -0.012600 37 H -0.014427 38 H 0.509058 39 H 0.117201 40 H 0.119747 41 H 0.088163 42 H 0.124517 43 H 0.127932 44 H 0.091648 45 H 0.068853 46 H 0.108915 47 H 0.071554 48 H 0.069204 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.200689 2 F -0.730244 3 F -0.786971 4 O -0.413468 5 N -0.366872 6 N -0.692132 7 N -0.459399 8 N -0.656981 9 N -0.721116 10 C 0.720595 11 C 0.083865 12 C 0.370519 13 C -0.247281 14 C 0.002656 15 C 0.496858 16 C 0.792542 17 C 0.146283 18 C 0.066790 19 C -0.158840 20 C -0.124007 21 C 0.552180 22 C 0.102705 23 C 0.901984 24 C 0.460728 25 C 0.437827 26 C -0.189673 27 C -0.173540 28 C 0.171711 29 C 0.194083 30 C -0.222812 31 C 0.642698 Electronic spatial extent (au): = 17701.1864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4013 Y= -3.7412 Z= 5.8148 Tot= 8.7740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -270.1309 YY= -196.9530 ZZ= -170.8126 XY= -5.6171 XZ= 27.7450 YZ= -6.8762 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4987 YY= 15.6792 ZZ= 41.8195 XY= -5.6171 XZ= 27.7450 YZ= -6.8762 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -653.8405 YYY= -2.9126 ZZZ= -34.4436 XYY= 20.6576 XXY= -144.4390 XXZ= 250.4408 XZZ= -25.6189 YZZ= 14.3877 YYZ= -39.3435 XYZ= 29.0518 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28059.1133 YYYY= -3247.2609 ZZZZ= -1987.7943 XXXY= -841.6634 XXXZ= 1757.1375 YYYX= 408.0326 YYYZ= -20.0779 ZZZX= 56.5214 ZZZY= 120.0757 XXYY= -4145.7266 XXZZ= -3568.2917 YYZZ= -863.5437 XXYZ= 52.2685 YYXZ= 74.1873 ZZXY= -53.4149 N-N= 3.072931526512D+03 E-N=-1.035366684185D+04 KE= 1.789677445900D+03 Exact polarizability: 564.244 47.652 314.839 -46.823 -54.606 430.600 Approx polarizability: 609.755 54.043 350.102 -58.316 -75.397 534.085 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 --- -12.8324 -3.2202 0.0010 0.0010 0.0012 3.2904 Low frequencies --- 6.8498 12.5580 24.0799 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 72.8085986 223.9374270 91.8806167 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -12.4614 12.3820 23.8721 Red. masses -- 3.6968 9.7195 7.8924 Frc consts -- 0.0003 0.0009 0.0026 IR Inten -- 0.0411 0.7909 0.6320 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.04 -0.02 0.02 0.18 0.05 -0.03 0.03 -0.10 2 9 0.00 -0.01 -0.01 -0.04 -0.06 -0.04 0.11 0.01 0.02 3 9 -0.00 0.02 0.00 0.07 -0.10 -0.18 -0.06 -0.06 0.21 4 8 -0.00 0.01 -0.00 0.02 0.11 0.09 -0.07 0.05 -0.12 5 7 0.00 -0.00 0.02 -0.12 0.01 0.10 -0.03 0.01 -0.05 6 7 -0.00 0.01 -0.01 0.02 0.05 0.02 0.03 0.05 -0.08 7 7 0.00 0.01 0.02 -0.12 0.05 0.13 -0.14 0.02 -0.07 8 7 0.01 -0.00 0.03 -0.19 -0.04 0.12 -0.10 -0.04 0.04 9 7 0.00 -0.01 -0.00 0.07 -0.27 -0.13 0.16 -0.14 0.18 10 6 0.00 0.00 -0.00 -0.01 0.06 0.05 -0.01 0.03 -0.09 11 6 -0.00 -0.00 -0.02 0.02 0.07 0.04 0.02 0.04 -0.13 12 6 0.00 -0.01 0.00 -0.08 0.03 0.09 0.03 0.03 -0.09 13 6 -0.00 0.01 -0.00 0.01 0.02 -0.01 -0.02 0.01 -0.01 14 6 0.00 0.01 -0.03 0.04 0.08 0.03 0.05 0.09 -0.17 15 6 -0.00 -0.01 -0.01 0.02 0.09 0.03 0.01 0.05 -0.11 16 6 0.00 -0.00 -0.00 -0.00 -0.04 -0.05 0.04 -0.00 0.04 17 6 -0.00 0.02 0.00 0.05 0.04 -0.02 -0.10 -0.00 0.01 18 6 -0.00 0.00 -0.00 0.03 0.07 0.01 0.01 0.04 -0.05 19 6 0.00 0.00 -0.00 0.01 -0.08 -0.11 0.03 -0.03 0.11 20 6 -0.01 0.02 0.00 0.07 -0.00 -0.08 -0.11 -0.03 0.09 21 6 0.01 -0.01 0.02 -0.16 -0.05 0.10 -0.01 -0.02 0.02 22 6 -0.00 -0.03 -0.01 0.02 0.15 0.03 -0.03 0.03 -0.06 23 6 -0.00 0.01 0.00 0.05 -0.06 -0.12 -0.05 -0.04 0.14 24 6 -0.00 0.01 0.00 0.03 0.01 -0.01 0.03 0.02 -0.00 25 6 0.00 0.00 0.03 -0.17 0.02 0.14 -0.17 -0.01 -0.02 26 6 -0.04 0.24 0.07 0.04 -0.01 -0.03 0.01 -0.02 0.04 27 6 0.04 -0.21 -0.06 0.04 -0.04 -0.03 0.09 0.03 0.01 28 6 -0.04 0.23 0.07 0.05 -0.08 -0.06 0.04 -0.06 0.08 29 6 0.04 -0.22 -0.06 0.04 -0.10 -0.06 0.12 -0.01 0.05 30 6 0.00 0.00 0.00 0.05 -0.13 -0.07 0.10 -0.05 0.09 31 6 0.00 -0.01 -0.00 0.06 -0.20 -0.10 0.13 -0.10 0.14 32 1 -0.00 -0.01 -0.02 0.03 0.05 0.03 0.03 -0.00 -0.15 33 1 0.00 -0.01 0.00 -0.09 0.07 0.12 0.03 0.07 -0.16 34 1 0.01 -0.01 0.00 -0.09 -0.01 0.06 0.10 0.02 -0.07 35 1 0.00 0.02 -0.02 0.02 0.11 0.03 0.06 0.12 -0.14 36 1 0.00 0.02 -0.03 0.05 0.05 0.04 0.06 0.09 -0.19 37 1 -0.00 0.01 -0.04 0.08 0.09 0.02 0.06 0.08 -0.19 38 1 -0.00 0.01 0.01 -0.02 0.10 0.10 -0.11 0.04 -0.11 39 1 -0.01 0.02 0.00 0.07 0.08 0.01 -0.14 0.01 -0.02 40 1 0.00 -0.00 -0.00 -0.00 -0.13 -0.14 0.08 -0.03 0.15 41 1 -0.01 0.03 0.00 0.11 0.01 -0.09 -0.17 -0.03 0.11 42 1 0.01 -0.02 0.02 -0.16 -0.09 0.08 0.06 -0.04 0.04 43 1 -0.00 -0.06 -0.01 0.02 0.18 0.03 -0.05 0.02 -0.04 44 1 0.00 0.01 0.04 -0.18 0.04 0.16 -0.25 -0.01 -0.02 45 1 -0.08 0.44 0.13 0.04 0.02 -0.02 -0.04 -0.03 0.03 46 1 0.07 -0.39 -0.11 0.03 -0.02 -0.02 0.11 0.06 -0.03 47 1 -0.08 0.41 0.12 0.06 -0.09 -0.07 0.01 -0.09 0.11 48 1 0.07 -0.40 -0.12 0.05 -0.14 -0.07 0.17 -0.00 0.05 4 5 6 A A A Frequencies -- 36.0509 40.5362 47.5220 Red. masses -- 9.8224 7.3842 7.5302 Frc consts -- 0.0075 0.0071 0.0100 IR Inten -- 0.1949 2.3853 0.3410 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.05 0.05 0.04 -0.14 -0.01 -0.07 0.22 0.02 2 9 0.03 -0.10 -0.03 -0.05 0.32 0.06 -0.02 0.09 -0.01 3 9 -0.05 0.40 0.05 0.06 -0.03 -0.05 -0.01 0.05 -0.02 4 8 0.06 -0.08 0.01 0.04 0.02 0.00 0.01 -0.08 -0.05 5 7 -0.05 -0.09 -0.02 -0.03 0.02 0.01 0.04 -0.08 0.02 6 7 0.04 -0.06 0.01 0.01 0.02 0.02 0.01 -0.14 -0.06 7 7 -0.10 -0.10 -0.04 -0.19 -0.01 -0.06 -0.10 -0.10 -0.03 8 7 -0.22 -0.22 -0.11 -0.13 -0.06 0.06 0.18 0.01 0.25 9 7 0.01 0.05 -0.02 -0.02 0.06 -0.01 -0.03 0.09 0.05 10 6 0.05 -0.07 0.01 0.03 0.04 0.01 0.01 -0.07 -0.05 11 6 0.04 -0.06 0.03 0.00 0.04 0.03 -0.00 -0.08 -0.05 12 6 0.02 -0.05 -0.00 0.05 0.06 -0.01 0.06 -0.08 -0.05 13 6 0.04 -0.04 -0.01 0.03 0.05 -0.00 0.01 -0.04 -0.04 14 6 0.05 -0.08 0.05 -0.02 0.01 0.05 0.00 -0.08 -0.05 15 6 0.04 -0.04 0.03 0.01 -0.00 0.02 -0.01 -0.06 -0.04 16 6 0.02 -0.01 -0.01 -0.00 0.18 0.02 -0.01 0.04 -0.02 17 6 0.04 0.06 0.01 0.08 -0.11 -0.04 0.02 -0.10 -0.06 18 6 0.04 -0.01 0.02 0.03 -0.07 -0.00 -0.02 0.00 -0.02 19 6 -0.01 0.13 0.00 0.00 0.16 0.01 -0.02 0.07 -0.01 20 6 0.01 0.19 0.03 0.09 -0.14 -0.06 0.02 -0.08 -0.05 21 6 -0.13 -0.17 -0.06 0.00 -0.01 0.08 0.21 -0.01 0.19 22 6 0.04 0.06 0.03 0.05 -0.17 -0.02 -0.07 0.21 0.02 23 6 -0.02 0.24 0.03 0.05 -0.00 -0.03 -0.00 0.01 -0.03 24 6 0.04 -0.01 0.01 0.02 -0.05 -0.00 -0.02 -0.03 -0.02 25 6 -0.20 -0.18 -0.09 -0.24 -0.06 -0.02 -0.01 -0.04 0.11 26 6 0.04 0.00 -0.00 0.02 -0.04 -0.01 -0.02 -0.02 -0.01 27 6 0.02 -0.01 0.00 0.01 -0.04 -0.00 -0.01 -0.05 -0.03 28 6 0.03 0.01 -0.01 0.02 -0.01 -0.01 -0.02 -0.00 0.00 29 6 0.02 -0.00 -0.00 0.00 -0.02 -0.00 -0.01 -0.03 -0.01 30 6 0.02 0.01 -0.01 0.00 -0.00 -0.01 -0.02 0.00 0.00 31 6 0.01 0.03 -0.01 -0.01 0.03 -0.01 -0.02 0.05 0.03 32 1 0.04 -0.05 0.04 -0.01 0.07 0.04 -0.01 -0.08 -0.06 33 1 0.01 -0.00 -0.02 0.05 0.10 -0.08 0.07 -0.08 -0.11 34 1 0.05 -0.06 0.01 0.12 0.06 0.02 0.12 -0.09 -0.03 35 1 0.05 -0.10 0.04 -0.02 -0.02 0.04 0.01 -0.08 -0.05 36 1 0.05 -0.08 0.05 -0.03 0.01 0.06 0.01 -0.07 -0.06 37 1 0.04 -0.08 0.06 -0.04 0.01 0.07 -0.00 -0.08 -0.05 38 1 0.03 -0.09 -0.02 -0.04 0.01 -0.06 -0.04 -0.09 -0.08 39 1 0.05 0.04 0.01 0.11 -0.21 -0.06 0.04 -0.17 -0.07 40 1 -0.02 0.15 0.00 -0.03 0.26 0.03 -0.03 0.14 0.00 41 1 0.00 0.28 0.04 0.13 -0.27 -0.10 0.03 -0.13 -0.06 42 1 -0.11 -0.18 -0.06 0.12 0.01 0.14 0.35 0.02 0.26 43 1 0.03 0.12 0.04 0.07 -0.25 -0.04 -0.10 0.36 0.06 44 1 -0.26 -0.20 -0.11 -0.37 -0.09 -0.06 -0.09 -0.05 0.10 45 1 0.05 -0.00 -0.00 0.03 -0.04 -0.01 -0.03 -0.03 -0.02 46 1 0.02 -0.02 0.01 0.01 -0.05 0.00 0.00 -0.06 -0.04 47 1 0.04 0.02 -0.01 0.02 0.00 -0.01 -0.03 0.01 0.01 48 1 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.03 -0.01 7 8 9 A A A Frequencies -- 55.6709 65.5728 71.6802 Red. masses -- 9.0048 6.0605 7.2459 Frc consts -- 0.0164 0.0154 0.0219 IR Inten -- 1.0211 0.4918 0.5267 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.14 0.01 -0.03 0.04 -0.03 0.12 -0.01 -0.04 2 9 0.00 -0.00 0.02 -0.03 0.18 0.05 -0.17 -0.01 0.03 3 9 0.02 -0.09 0.01 -0.01 0.01 0.03 -0.09 0.10 -0.06 4 8 -0.01 0.06 0.04 -0.01 -0.00 -0.01 -0.07 -0.05 0.06 5 7 -0.02 0.05 0.02 0.05 -0.05 0.05 -0.07 -0.03 0.01 6 7 0.02 -0.14 -0.07 -0.01 -0.03 -0.04 -0.01 0.06 -0.06 7 7 0.07 0.08 0.06 0.24 0.09 0.19 -0.02 -0.05 0.01 8 7 -0.10 -0.01 -0.10 -0.10 -0.16 -0.07 0.07 0.08 0.02 9 7 -0.01 0.38 0.18 0.02 -0.07 0.01 0.21 -0.04 0.19 10 6 -0.01 0.05 0.04 0.01 -0.03 -0.01 -0.07 -0.05 0.05 11 6 -0.02 0.04 0.02 0.00 -0.04 -0.05 -0.02 -0.01 0.09 12 6 -0.03 0.05 0.04 0.04 -0.06 0.01 -0.12 -0.04 0.05 13 6 -0.01 0.05 0.03 0.00 -0.01 -0.00 -0.07 -0.08 0.03 14 6 -0.08 0.04 0.03 0.01 -0.01 -0.08 -0.09 -0.10 0.15 15 6 -0.00 0.01 -0.02 -0.01 -0.04 -0.04 0.02 0.03 -0.01 16 6 -0.00 0.01 0.03 -0.01 0.09 0.03 -0.12 -0.02 0.01 17 6 -0.02 0.07 0.04 0.02 -0.11 -0.02 -0.03 -0.12 0.00 18 6 0.03 -0.15 -0.08 -0.02 0.03 -0.02 0.03 0.05 -0.11 19 6 0.01 -0.04 0.02 -0.02 0.10 0.04 -0.12 0.04 -0.02 20 6 -0.01 0.03 0.03 0.02 -0.12 -0.02 -0.03 -0.08 -0.03 21 6 -0.12 -0.00 -0.08 -0.15 -0.20 -0.11 -0.02 0.06 0.02 22 6 0.02 -0.02 -0.05 -0.04 0.08 -0.01 0.09 0.01 -0.11 23 6 0.01 -0.03 0.02 -0.00 -0.00 0.02 -0.08 0.02 -0.03 24 6 0.05 -0.22 -0.10 -0.02 0.05 -0.01 0.04 0.05 -0.10 25 6 0.01 0.05 -0.01 0.14 0.02 0.12 0.07 0.02 0.01 26 6 0.03 -0.20 -0.07 -0.03 0.04 -0.00 0.01 0.04 -0.06 27 6 0.08 -0.25 -0.10 -0.01 0.05 -0.01 0.10 0.06 -0.10 28 6 0.03 -0.11 -0.02 -0.02 0.03 0.00 0.04 0.03 -0.01 29 6 0.07 -0.17 -0.06 -0.00 0.04 -0.00 0.13 0.05 -0.05 30 6 0.04 -0.06 -0.01 -0.01 0.02 0.00 0.10 0.03 -0.01 31 6 0.01 0.16 0.08 0.01 -0.03 0.00 0.15 -0.00 0.08 32 1 -0.01 0.06 0.04 -0.00 -0.06 -0.07 0.04 0.02 0.16 33 1 -0.03 0.05 0.06 0.04 -0.07 -0.00 -0.12 -0.06 0.10 34 1 -0.04 0.06 0.03 0.05 -0.08 0.01 -0.17 -0.03 0.03 35 1 -0.11 0.02 -0.00 0.00 0.01 -0.07 -0.18 -0.12 0.06 36 1 -0.10 0.04 0.07 0.01 -0.00 -0.08 -0.12 -0.17 0.25 37 1 -0.08 0.03 0.01 0.01 -0.02 -0.10 -0.02 -0.05 0.18 38 1 0.03 0.06 0.06 0.09 0.02 0.06 -0.07 -0.05 0.05 39 1 -0.03 0.11 0.05 0.04 -0.19 -0.04 0.01 -0.18 0.01 40 1 0.02 -0.08 0.01 -0.04 0.19 0.07 -0.16 0.10 -0.02 41 1 -0.01 0.04 0.04 0.03 -0.20 -0.03 0.01 -0.10 -0.05 42 1 -0.21 -0.03 -0.13 -0.33 -0.33 -0.24 -0.05 0.09 0.02 43 1 0.03 0.02 -0.05 -0.05 0.14 0.00 0.13 -0.01 -0.14 44 1 0.06 0.06 -0.00 0.25 0.10 0.20 0.13 0.01 0.01 45 1 0.02 -0.21 -0.07 -0.04 0.04 -0.00 -0.02 0.04 -0.07 46 1 0.09 -0.30 -0.13 -0.01 0.06 -0.01 0.12 0.07 -0.14 47 1 0.01 -0.05 0.01 -0.02 0.02 0.01 0.01 0.02 0.03 48 1 0.08 -0.15 -0.05 0.00 0.03 -0.00 0.17 0.05 -0.05 10 11 12 A A A Frequencies -- 94.5551 120.6510 138.9659 Red. masses -- 5.8561 4.2041 8.4578 Frc consts -- 0.0308 0.0361 0.0962 IR Inten -- 3.8590 3.1422 7.5996 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.03 0.02 -0.01 0.02 0.01 -0.05 0.05 2 9 -0.02 -0.02 -0.03 0.09 -0.01 -0.07 0.14 -0.06 -0.02 3 9 -0.09 0.13 0.06 -0.01 -0.01 0.04 0.06 0.11 0.07 4 8 -0.06 0.03 -0.04 0.02 -0.08 -0.12 0.08 0.04 0.05 5 7 -0.11 -0.01 -0.05 -0.01 0.02 -0.08 -0.05 0.01 -0.00 6 7 0.05 0.08 0.07 -0.02 0.03 0.02 -0.09 0.07 0.04 7 7 -0.02 0.05 0.02 0.00 0.15 0.01 -0.03 0.01 -0.00 8 7 0.03 0.09 0.05 -0.04 -0.01 0.12 -0.00 0.05 -0.00 9 7 -0.08 0.13 -0.13 0.00 -0.00 0.02 0.08 -0.01 0.39 10 6 -0.03 -0.01 -0.05 0.01 -0.00 -0.08 0.04 0.01 0.02 11 6 0.06 0.04 -0.03 -0.02 0.02 0.06 0.00 0.00 0.02 12 6 -0.11 -0.01 -0.04 0.04 0.05 -0.13 -0.04 0.02 0.03 13 6 -0.02 -0.11 -0.06 0.01 0.00 -0.07 0.08 -0.04 -0.03 14 6 0.21 0.08 -0.06 -0.09 -0.17 0.21 0.12 0.06 -0.03 15 6 0.03 0.08 0.04 -0.01 0.03 0.03 -0.05 0.00 0.07 16 6 -0.02 -0.04 -0.03 0.04 -0.01 -0.05 0.10 -0.04 -0.01 17 6 -0.02 -0.19 -0.07 -0.02 0.02 -0.06 0.10 -0.12 -0.04 18 6 0.05 -0.00 0.08 -0.00 0.00 0.00 -0.08 0.08 -0.00 19 6 -0.05 0.03 0.00 0.04 -0.02 -0.02 0.10 0.00 0.02 20 6 -0.03 -0.15 -0.04 -0.03 0.02 -0.02 0.10 -0.12 -0.02 21 6 -0.07 0.02 -0.03 -0.03 -0.08 -0.01 -0.03 0.04 -0.00 22 6 0.03 -0.06 0.06 0.02 -0.03 0.00 -0.01 0.03 -0.00 23 6 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.09 -0.01 0.02 24 6 0.06 -0.05 0.07 -0.01 0.00 -0.00 -0.12 0.05 -0.09 25 6 0.06 0.11 0.07 -0.01 0.14 0.13 0.00 0.03 -0.00 26 6 0.08 -0.06 0.04 -0.01 0.00 -0.00 -0.11 0.01 -0.12 27 6 0.03 -0.07 0.06 -0.01 -0.00 -0.00 -0.15 -0.00 -0.11 28 6 0.07 -0.06 0.00 -0.01 -0.00 -0.00 -0.12 -0.05 -0.15 29 6 0.02 -0.08 0.03 -0.01 -0.00 -0.00 -0.14 -0.05 -0.15 30 6 0.03 -0.06 0.00 -0.01 -0.00 -0.00 -0.14 -0.06 -0.16 31 6 -0.01 0.02 -0.05 -0.00 -0.00 0.01 -0.08 -0.04 0.02 32 1 0.05 -0.03 -0.08 -0.03 0.15 0.13 -0.04 -0.04 -0.05 33 1 -0.12 0.00 0.00 0.04 0.08 -0.20 -0.05 0.04 0.08 34 1 -0.14 -0.02 -0.06 0.12 0.04 -0.10 -0.07 0.01 0.01 35 1 0.24 0.16 -0.00 -0.11 -0.32 0.12 0.19 0.11 0.06 36 1 0.26 0.02 -0.14 -0.11 -0.20 0.28 0.16 0.08 -0.14 37 1 0.26 0.10 -0.07 -0.11 -0.13 0.35 0.09 0.05 -0.04 38 1 -0.07 0.03 -0.02 0.06 -0.08 -0.16 0.04 0.04 0.05 39 1 -0.01 -0.26 -0.10 -0.05 0.03 -0.08 0.11 -0.16 -0.05 40 1 -0.06 0.12 0.04 0.07 -0.04 -0.00 0.09 0.05 0.04 41 1 -0.03 -0.19 -0.05 -0.07 0.04 -0.00 0.09 -0.16 -0.02 42 1 -0.12 -0.01 -0.06 -0.04 -0.20 -0.07 -0.04 0.06 -0.00 43 1 0.02 -0.13 0.06 0.03 -0.05 -0.01 0.02 0.02 -0.03 44 1 0.15 0.17 0.13 -0.01 0.23 0.23 0.02 0.03 -0.00 45 1 0.11 -0.05 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 -0.16 0.00 -0.08 47 1 0.09 -0.05 -0.02 -0.01 -0.00 -0.00 -0.11 -0.05 -0.18 48 1 -0.01 -0.08 0.03 -0.01 -0.00 -0.00 -0.16 -0.07 -0.16 13 14 15 A A A Frequencies -- 142.8022 160.8127 182.4897 Red. masses -- 8.0135 6.0426 6.9382 Frc consts -- 0.0963 0.0921 0.1361 IR Inten -- 7.6503 4.8817 2.5101 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.02 0.05 0.05 0.11 -0.02 0.03 -0.01 2 9 -0.10 0.06 0.02 -0.09 0.05 0.01 -0.09 -0.21 0.04 3 9 -0.03 -0.10 -0.07 -0.05 -0.08 -0.04 -0.03 0.14 -0.06 4 8 -0.07 -0.07 -0.08 -0.05 -0.06 -0.07 -0.11 0.03 -0.06 5 7 0.13 -0.03 0.02 0.02 -0.00 -0.04 0.26 0.15 0.05 6 7 -0.05 0.26 0.09 0.03 -0.12 0.06 -0.01 0.03 -0.01 7 7 0.07 -0.04 0.00 0.01 0.04 -0.02 0.10 0.15 -0.00 8 7 0.01 -0.13 0.01 -0.00 -0.02 0.03 -0.08 -0.10 -0.01 9 7 -0.01 0.21 0.10 0.12 -0.16 0.13 -0.01 -0.03 0.00 10 6 -0.02 -0.03 -0.03 -0.01 -0.02 -0.03 -0.01 0.07 0.02 11 6 0.01 0.00 0.00 0.03 -0.00 0.01 -0.01 0.08 0.01 12 6 0.11 -0.04 -0.04 0.03 0.01 -0.07 0.19 0.10 -0.04 13 6 -0.06 0.03 0.02 -0.04 0.00 0.00 -0.02 -0.01 0.09 14 6 0.14 -0.00 0.02 0.22 0.07 -0.05 -0.05 0.07 0.02 15 6 -0.01 0.09 0.06 0.01 -0.00 0.09 -0.01 0.05 -0.00 16 6 -0.07 0.03 0.00 -0.06 0.02 -0.00 -0.04 -0.09 0.05 17 6 -0.08 0.12 0.04 -0.07 0.08 0.02 0.04 -0.15 0.04 18 6 -0.04 0.23 0.07 0.06 -0.16 0.01 -0.00 -0.03 -0.01 19 6 -0.07 -0.00 -0.02 -0.06 -0.00 -0.02 -0.04 -0.06 -0.01 20 6 -0.07 0.13 0.02 -0.08 0.10 0.02 0.07 -0.19 -0.03 21 6 0.10 -0.10 0.02 0.02 -0.04 -0.02 0.15 -0.00 0.03 22 6 -0.00 0.11 0.04 0.08 -0.13 0.03 -0.00 -0.05 -0.02 23 6 -0.06 0.01 -0.02 -0.07 0.01 -0.01 -0.00 -0.05 -0.03 24 6 -0.02 0.12 0.02 0.02 -0.10 -0.03 -0.00 -0.03 -0.01 25 6 0.00 -0.09 -0.00 -0.01 0.03 0.03 -0.11 -0.00 -0.03 26 6 0.00 -0.00 -0.02 0.04 -0.01 -0.05 -0.01 -0.02 0.00 27 6 -0.00 0.00 -0.01 -0.04 -0.03 -0.02 -0.01 -0.02 -0.00 28 6 0.03 -0.16 -0.07 -0.01 0.13 -0.07 -0.02 0.02 0.01 29 6 0.02 -0.16 -0.07 -0.08 0.10 -0.04 -0.02 0.02 0.01 30 6 0.03 -0.19 -0.08 -0.06 0.15 -0.06 -0.02 0.03 0.01 31 6 0.02 -0.05 -0.02 -0.02 0.06 -0.02 -0.02 0.01 0.01 32 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.07 -0.01 0.09 0.03 33 1 0.13 -0.08 -0.13 0.04 0.01 -0.12 0.23 0.00 -0.18 34 1 0.17 -0.04 -0.01 0.08 0.02 -0.04 0.27 0.15 0.03 35 1 0.21 0.01 0.08 0.39 0.12 0.11 -0.08 0.07 -0.01 36 1 0.18 -0.02 -0.08 0.30 0.13 -0.25 -0.06 0.06 0.06 37 1 0.13 0.00 0.06 0.14 0.04 -0.04 -0.02 0.08 0.01 38 1 -0.02 -0.06 -0.07 -0.03 -0.05 -0.08 -0.08 0.03 -0.06 39 1 -0.09 0.16 0.05 -0.09 0.11 0.03 0.08 -0.20 0.06 40 1 -0.06 -0.05 -0.04 -0.05 -0.03 -0.02 -0.08 -0.03 -0.03 41 1 -0.07 0.18 0.02 -0.08 0.15 0.02 0.13 -0.26 -0.06 42 1 0.14 -0.12 0.03 0.03 -0.08 -0.03 0.25 -0.04 0.06 43 1 0.02 0.03 0.02 0.10 -0.14 0.01 0.00 -0.09 -0.02 44 1 -0.06 -0.10 -0.01 -0.02 0.06 0.06 -0.28 -0.04 -0.07 45 1 0.00 0.04 -0.01 0.08 -0.03 -0.06 -0.01 -0.02 -0.00 46 1 -0.01 0.05 0.00 -0.05 -0.08 0.00 -0.01 -0.03 -0.00 47 1 0.04 -0.21 -0.09 0.00 0.18 -0.09 -0.02 0.03 0.01 48 1 0.03 -0.21 -0.08 -0.13 0.13 -0.03 -0.02 0.02 0.01 16 17 18 A A A Frequencies -- 196.6190 214.3440 223.3946 Red. masses -- 6.2101 3.8571 1.6498 Frc consts -- 0.1414 0.1044 0.0485 IR Inten -- 2.4323 4.5685 0.0630 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.06 -0.02 0.06 0.03 0.02 -0.02 0.03 -0.04 2 9 -0.11 -0.04 0.16 0.02 0.01 0.01 -0.01 0.02 0.05 3 9 0.09 0.03 -0.11 0.02 0.01 -0.00 0.04 0.01 -0.02 4 8 -0.02 -0.13 -0.02 0.01 -0.03 0.01 -0.02 -0.01 -0.01 5 7 -0.11 0.01 -0.17 0.00 -0.01 0.00 -0.02 -0.03 -0.02 6 7 0.01 -0.09 -0.03 -0.10 0.05 -0.04 -0.00 0.07 -0.01 7 7 -0.08 0.13 -0.09 0.00 -0.01 0.00 -0.01 -0.02 -0.01 8 7 -0.01 0.08 0.07 0.00 -0.01 0.00 0.02 -0.00 0.01 9 7 -0.02 0.05 -0.01 -0.11 -0.02 -0.13 -0.02 -0.03 0.01 10 6 0.03 -0.06 0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.09 -0.02 -0.02 0.00 0.04 0.02 0.01 -0.01 12 6 0.03 0.08 -0.09 0.00 -0.00 0.00 0.00 -0.01 -0.01 13 6 0.02 -0.05 0.14 0.01 -0.00 0.00 0.01 -0.02 0.03 14 6 -0.01 0.02 -0.12 0.16 0.01 0.04 0.06 -0.02 0.02 15 6 0.02 -0.13 -0.03 -0.05 0.05 0.05 0.00 0.07 -0.02 16 6 -0.02 -0.04 0.12 0.01 -0.00 0.01 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 0.00 -0.12 -0.00 -0.01 -0.01 19 6 -0.01 -0.02 0.03 0.02 -0.01 0.00 0.01 -0.02 0.01 20 6 0.10 0.06 0.07 0.02 0.01 0.00 0.03 0.04 0.02 21 6 -0.06 -0.02 -0.08 0.00 -0.01 0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.11 0.01 0.04 -0.02 -0.11 -0.01 -0.05 -0.03 23 6 0.07 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 -0.12 -0.01 -0.03 -0.01 25 6 -0.02 0.17 0.06 0.01 -0.01 0.00 0.02 -0.00 0.01 26 6 -0.02 0.03 0.01 -0.14 -0.05 -0.02 -0.01 -0.02 0.00 27 6 0.00 0.03 -0.00 0.02 -0.00 -0.10 -0.02 -0.02 -0.01 28 6 0.00 -0.03 0.01 -0.09 -0.03 0.12 -0.02 0.00 0.01 29 6 0.02 -0.03 -0.00 0.08 0.02 0.04 -0.02 0.00 0.00 30 6 0.02 -0.06 -0.00 0.00 0.01 0.14 -0.03 0.02 0.02 31 6 0.01 -0.03 0.00 -0.01 -0.01 0.12 -0.03 0.01 0.02 32 1 0.01 -0.13 -0.05 -0.05 -0.02 -0.00 0.04 -0.00 0.01 33 1 0.01 0.18 -0.15 0.00 -0.00 -0.01 -0.00 0.02 -0.02 34 1 0.09 0.14 -0.03 0.01 0.00 0.01 0.02 -0.01 -0.01 35 1 0.12 0.02 -0.01 0.47 -0.07 0.25 -0.36 0.21 -0.20 36 1 0.01 0.20 -0.24 0.25 0.18 -0.27 0.01 -0.46 0.35 37 1 -0.17 -0.07 -0.18 -0.10 -0.06 0.15 0.57 0.18 -0.06 38 1 -0.01 -0.14 -0.10 0.02 -0.03 -0.01 -0.01 -0.01 -0.00 39 1 0.13 0.01 0.18 0.02 0.01 0.01 0.04 0.02 0.05 40 1 -0.06 -0.03 -0.01 0.01 -0.01 -0.00 0.00 -0.02 -0.00 41 1 0.14 0.11 0.06 0.01 0.02 0.01 0.03 0.06 0.03 42 1 -0.07 -0.11 -0.12 0.00 -0.01 0.00 -0.01 -0.03 -0.02 43 1 -0.04 0.22 0.03 0.10 -0.06 -0.16 -0.00 -0.11 -0.03 44 1 0.01 0.27 0.16 0.01 -0.01 0.00 0.04 0.01 0.02 45 1 -0.03 0.03 0.01 -0.24 -0.08 -0.03 -0.02 -0.03 -0.00 46 1 0.01 0.05 -0.01 0.08 0.01 -0.18 -0.02 -0.03 -0.00 47 1 -0.00 -0.06 0.01 -0.15 -0.04 0.20 -0.02 0.02 0.01 48 1 0.04 -0.04 -0.01 0.19 0.04 0.05 -0.02 0.01 0.01 19 20 21 A A A Frequencies -- 235.8328 236.3660 274.9178 Red. masses -- 7.4127 2.4451 6.0335 Frc consts -- 0.2429 0.0805 0.2687 IR Inten -- 1.0132 0.5157 0.7734 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.00 0.08 -0.04 0.08 -0.05 -0.04 0.09 2 9 0.07 -0.29 -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 0.03 -0.01 0.03 -0.03 -0.08 -0.03 5 7 -0.02 -0.01 -0.02 0.04 0.04 -0.01 -0.04 -0.08 -0.05 6 7 -0.00 0.02 0.00 -0.03 -0.09 0.02 -0.11 0.18 0.11 7 7 -0.01 -0.00 -0.01 0.01 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 -0.03 0.03 9 7 -0.00 -0.01 -0.00 -0.03 0.02 -0.03 0.12 -0.07 -0.08 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 0.03 -0.01 0.01 -0.04 -0.01 0.02 0.01 14 6 0.02 -0.00 0.00 -0.03 0.07 -0.07 -0.19 0.15 -0.09 15 6 -0.00 0.02 0.00 -0.01 -0.09 0.05 -0.09 0.05 0.08 16 6 -0.04 0.18 0.05 -0.01 0.01 -0.04 0.01 0.00 0.01 17 6 0.01 -0.00 0.01 -0.03 -0.00 -0.04 0.02 0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.06 0.09 0.05 19 6 -0.11 0.48 0.12 -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 0.03 -0.03 -0.01 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 -0.01 0.04 0.07 0.01 -0.05 0.06 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 -0.03 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 0.02 26 6 -0.00 -0.01 -0.00 -0.04 0.01 -0.01 0.05 -0.14 -0.08 27 6 -0.00 -0.01 -0.00 0.01 0.03 -0.03 0.08 -0.14 -0.06 28 6 -0.00 0.00 0.00 -0.02 -0.02 0.03 0.04 0.03 -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 0.01 0.02 -0.03 0.03 0.06 0.19 0.02 31 6 -0.00 0.00 0.01 0.01 -0.02 0.03 0.08 0.17 0.00 32 1 0.01 -0.01 -0.00 -0.03 -0.07 -0.02 -0.09 -0.01 0.00 33 1 -0.01 0.01 0.01 0.02 -0.01 -0.02 0.01 0.02 -0.08 34 1 -0.01 -0.01 -0.01 0.01 0.05 0.00 0.06 -0.02 -0.01 35 1 -0.03 0.03 -0.02 -0.43 0.37 -0.24 -0.23 0.23 -0.08 36 1 0.02 -0.07 0.04 -0.09 -0.26 0.24 -0.23 0.29 -0.04 37 1 0.10 0.02 -0.01 0.43 0.20 -0.29 -0.24 0.07 -0.27 38 1 -0.00 -0.03 -0.03 0.02 -0.02 0.01 0.01 -0.07 -0.05 39 1 0.04 -0.13 -0.02 -0.05 -0.00 -0.05 0.03 -0.00 0.01 40 1 -0.14 0.56 0.14 0.00 0.00 -0.00 0.01 -0.03 -0.00 41 1 0.09 -0.32 -0.07 -0.05 -0.02 -0.02 0.03 -0.04 -0.01 42 1 -0.02 -0.02 -0.02 0.04 -0.00 0.00 -0.02 -0.10 -0.04 43 1 0.01 -0.03 -0.01 0.07 0.16 -0.01 -0.03 -0.01 0.03 44 1 0.02 0.02 0.02 -0.06 0.03 -0.00 0.08 0.01 0.06 45 1 -0.01 -0.01 -0.00 -0.08 0.01 -0.01 0.08 -0.23 -0.11 46 1 0.00 -0.01 -0.01 0.02 0.05 -0.06 0.11 -0.20 -0.11 47 1 -0.01 0.00 0.01 -0.04 -0.04 0.06 0.01 0.04 0.00 48 1 0.00 0.00 0.00 0.07 -0.00 0.01 0.05 0.02 -0.01 22 23 24 A A A Frequencies -- 280.7659 283.9197 298.1802 Red. masses -- 6.5498 5.4028 8.8408 Frc consts -- 0.3042 0.2566 0.4631 IR Inten -- 0.3126 0.7384 6.1516 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 -0.10 -0.09 0.17 0.07 0.01 -0.04 0.06 -0.08 2 9 -0.06 0.00 -0.00 -0.01 -0.00 0.01 -0.21 -0.05 -0.01 3 9 -0.03 -0.03 0.02 0.00 0.01 -0.01 -0.10 -0.05 0.16 4 8 0.03 0.07 0.02 -0.07 0.05 -0.08 0.44 -0.12 0.25 5 7 0.03 0.06 0.03 -0.06 -0.10 -0.05 0.05 -0.01 -0.14 6 7 0.08 0.06 -0.03 0.08 0.05 -0.01 0.01 0.13 -0.02 7 7 0.00 0.05 0.01 -0.01 -0.10 -0.03 -0.00 0.07 -0.11 8 7 -0.03 0.03 -0.02 0.07 -0.04 0.02 0.02 -0.06 0.07 9 7 -0.06 -0.16 0.02 -0.14 -0.03 0.08 -0.02 -0.01 0.02 10 6 0.03 0.00 -0.01 0.02 0.03 -0.03 0.08 -0.03 0.08 11 6 0.07 -0.02 -0.03 0.04 0.08 -0.01 0.00 -0.00 0.06 12 6 -0.01 0.01 0.02 0.02 -0.03 -0.04 0.01 0.01 0.01 13 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.03 0.03 -0.02 14 6 0.06 -0.11 0.03 -0.22 0.13 -0.06 -0.04 0.12 -0.03 15 6 0.09 -0.04 -0.07 0.08 0.05 -0.02 0.01 0.09 -0.03 16 6 -0.01 -0.00 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.05 17 6 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 18 6 0.02 0.15 0.03 0.08 0.00 -0.01 0.01 0.02 -0.01 19 6 -0.02 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.06 20 6 -0.03 0.02 0.00 0.00 -0.01 -0.00 -0.04 -0.03 -0.03 21 6 0.01 0.05 0.01 -0.01 -0.09 -0.03 0.07 -0.10 -0.06 22 6 -0.00 0.32 0.06 0.15 -0.03 -0.03 -0.00 -0.09 -0.04 23 6 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.06 -0.02 -0.03 24 6 0.04 -0.09 0.00 0.02 0.01 0.03 0.01 -0.01 0.01 25 6 -0.04 0.02 -0.02 0.06 -0.04 0.02 -0.03 0.05 0.03 26 6 0.04 -0.19 -0.01 -0.02 0.01 0.07 0.01 -0.01 0.01 27 6 -0.02 -0.19 -0.02 -0.07 0.01 0.04 -0.01 -0.01 0.01 28 6 -0.03 0.01 0.03 -0.04 -0.02 0.05 0.00 -0.00 -0.00 29 6 -0.07 -0.03 0.01 -0.09 -0.02 0.02 -0.02 -0.00 0.00 30 6 -0.12 0.17 0.07 -0.11 -0.06 0.04 -0.02 0.00 -0.00 31 6 -0.13 0.13 0.07 -0.14 -0.06 0.04 -0.03 0.00 -0.00 32 1 0.09 0.01 -0.00 0.07 0.11 0.03 0.05 -0.06 0.07 33 1 -0.01 -0.01 0.07 0.01 0.03 -0.06 0.00 -0.02 0.11 34 1 -0.06 0.01 -0.00 0.05 -0.07 -0.04 -0.11 0.11 0.00 35 1 0.09 -0.20 0.01 -0.19 0.04 -0.08 -0.02 0.18 0.02 36 1 0.06 -0.12 0.02 -0.30 0.42 0.00 -0.04 0.22 -0.06 37 1 0.02 -0.09 0.13 -0.44 -0.01 -0.17 -0.09 0.05 -0.15 38 1 -0.01 0.06 0.04 -0.06 0.06 -0.03 0.34 -0.16 -0.00 39 1 -0.03 0.00 -0.01 -0.00 -0.00 0.01 -0.04 0.00 -0.04 40 1 -0.01 0.02 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.04 41 1 -0.03 0.04 0.00 0.01 -0.01 -0.00 -0.01 -0.03 -0.04 42 1 0.02 0.07 0.02 -0.03 -0.10 -0.04 0.13 -0.21 -0.08 43 1 -0.04 0.45 0.09 0.19 -0.07 -0.06 -0.00 -0.21 -0.05 44 1 -0.06 0.00 -0.04 0.12 -0.01 0.05 -0.08 0.12 0.11 45 1 0.05 -0.33 -0.05 -0.04 0.02 0.07 0.02 0.00 0.02 46 1 -0.03 -0.30 0.00 -0.10 -0.00 0.09 -0.02 -0.02 0.03 47 1 0.00 0.03 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.02 48 1 -0.07 -0.04 0.00 -0.07 -0.02 0.02 -0.03 -0.00 0.00 25 26 27 A A A Frequencies -- 314.7485 335.0368 353.0605 Red. masses -- 7.6924 6.8416 4.4164 Frc consts -- 0.4490 0.4525 0.3244 IR Inten -- 2.4915 13.1490 3.8090 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.09 -0.00 0.01 -0.01 -0.01 -0.04 -0.04 2 9 -0.24 -0.08 0.08 0.23 0.08 -0.04 0.07 -0.02 -0.04 3 9 0.01 -0.02 0.14 -0.02 0.02 -0.21 -0.09 0.08 -0.09 4 8 -0.00 0.41 -0.03 -0.04 0.20 0.22 0.07 0.01 0.03 5 7 -0.02 -0.10 -0.13 0.10 -0.02 -0.19 -0.10 -0.09 -0.02 6 7 -0.04 -0.08 0.04 0.00 0.01 -0.01 0.02 -0.07 -0.03 7 7 -0.02 -0.05 -0.10 0.01 0.09 -0.16 -0.04 -0.10 0.00 8 7 0.08 -0.06 0.04 0.04 -0.10 0.07 0.05 0.01 0.00 9 7 0.04 0.02 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.08 0.11 -0.10 -0.06 -0.04 0.09 0.04 0.07 0.04 11 6 0.01 0.07 -0.08 -0.00 -0.03 0.02 -0.01 0.05 0.04 12 6 0.02 -0.03 -0.04 -0.08 -0.06 0.04 0.16 0.09 -0.01 13 6 0.05 0.05 0.01 -0.05 -0.07 0.01 -0.05 0.19 0.06 14 6 0.02 -0.09 0.06 0.01 -0.04 0.02 0.08 0.03 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 0.01 -0.04 -0.03 0.02 -0.04 0.07 0.01 17 6 0.02 0.03 0.01 -0.04 -0.04 0.02 -0.07 0.09 0.05 18 6 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.05 0.03 -0.05 -0.08 -0.02 0.09 -0.05 -0.06 0.02 20 6 0.03 -0.01 -0.03 -0.05 0.01 0.09 -0.02 -0.17 0.02 21 6 0.03 -0.13 -0.07 0.13 -0.14 -0.09 -0.07 -0.04 -0.02 22 6 -0.03 0.03 0.03 0.00 -0.01 -0.01 -0.03 0.07 0.01 23 6 0.03 0.00 -0.02 -0.07 -0.00 0.06 -0.07 -0.11 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 -0.04 0.05 0.02 0.07 -0.03 0.02 26 6 -0.04 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 0.00 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 -0.00 32 1 -0.11 0.19 -0.10 0.03 -0.06 0.03 -0.01 0.07 0.04 33 1 -0.01 0.00 0.07 -0.07 -0.20 0.18 0.16 0.30 -0.30 34 1 -0.07 -0.06 -0.09 -0.30 0.14 0.02 0.46 0.07 0.12 35 1 -0.01 -0.20 -0.02 0.07 -0.08 0.05 0.08 0.07 0.09 36 1 0.01 -0.19 0.11 0.02 0.01 -0.03 0.11 -0.07 0.04 37 1 0.06 -0.02 0.20 -0.06 -0.06 0.06 0.16 0.09 0.13 38 1 -0.12 0.41 0.17 -0.23 0.18 0.23 0.10 0.01 -0.00 39 1 0.03 0.05 0.03 -0.06 -0.03 0.01 -0.11 0.13 0.04 40 1 0.05 0.03 -0.05 -0.07 -0.01 0.11 -0.01 -0.08 0.05 41 1 0.06 -0.02 -0.05 -0.09 0.03 0.10 0.01 -0.28 -0.01 42 1 0.04 -0.19 -0.09 0.21 -0.28 -0.11 -0.12 -0.02 -0.04 43 1 -0.03 0.09 0.04 0.00 -0.02 -0.01 -0.05 0.14 0.03 44 1 0.05 0.05 0.07 -0.13 0.13 0.10 0.17 -0.00 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 0.04 -0.10 -0.00 -0.00 0.02 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.01 0.00 -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 -- 382.6537 395.6288 406.2652 Red. masses -- 6.2510 5.0723 2.8818 Frc consts -- 0.5393 0.4678 0.2802 IR Inten -- 0.7646 6.9491 0.3826 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.06 -0.05 0.00 -0.01 0.00 2 9 -0.00 -0.00 0.05 -0.00 0.02 -0.00 -0.00 -0.01 0.03 3 9 -0.07 -0.00 -0.20 -0.01 -0.07 -0.05 0.01 0.03 -0.03 4 8 0.24 0.09 -0.04 0.04 0.02 -0.03 0.04 -0.03 -0.05 5 7 -0.03 0.03 0.08 -0.01 -0.02 0.02 0.02 0.01 0.00 6 7 -0.01 0.10 0.07 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 -0.02 -0.00 -0.01 -0.01 0.01 9 7 -0.00 -0.01 -0.02 0.00 0.02 -0.01 -0.00 0.01 0.00 10 6 0.13 0.01 -0.11 0.04 0.04 -0.01 0.01 0.02 -0.04 11 6 0.07 -0.04 -0.15 0.03 0.16 0.13 -0.01 0.03 -0.01 12 6 0.08 0.02 -0.05 0.04 0.04 -0.04 -0.08 -0.03 -0.00 13 6 0.06 -0.09 -0.01 0.06 -0.19 -0.05 -0.01 0.03 -0.00 14 6 -0.07 -0.14 -0.13 -0.01 0.23 0.15 0.00 0.01 0.01 15 6 0.01 -0.02 0.01 0.03 0.04 0.02 -0.00 0.02 0.00 16 6 0.02 -0.05 0.02 0.03 -0.09 -0.03 0.01 0.02 0.02 17 6 -0.05 -0.10 0.04 0.03 -0.19 -0.04 -0.02 0.03 0.01 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 -0.01 0.02 0.01 0.00 -0.01 0.03 20 6 -0.09 0.02 0.14 -0.06 0.16 0.07 -0.00 -0.04 0.02 21 6 -0.05 0.09 0.04 -0.01 -0.02 0.01 0.02 -0.00 0.01 22 6 0.03 -0.11 0.02 -0.06 0.09 0.04 0.00 0.01 0.00 23 6 -0.12 0.00 0.09 -0.06 0.12 0.04 0.01 -0.03 0.02 24 6 -0.03 0.02 -0.04 -0.02 -0.01 -0.04 0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.02 0.03 -0.04 0.01 -0.01 -0.01 0.00 26 6 -0.04 -0.00 -0.04 -0.04 -0.01 -0.03 0.03 -0.17 -0.05 27 6 0.00 -0.00 -0.06 -0.01 0.04 -0.04 -0.03 0.18 0.05 28 6 -0.03 -0.02 -0.00 -0.03 0.02 0.01 -0.03 0.18 0.05 29 6 0.02 0.01 -0.02 0.02 -0.00 -0.02 0.03 -0.17 -0.05 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 0.02 -0.02 0.01 0.00 -0.02 -0.01 32 1 0.01 0.00 -0.17 0.02 0.22 0.16 -0.02 0.04 -0.01 33 1 0.07 0.11 -0.12 0.05 0.08 -0.15 -0.09 -0.11 0.20 34 1 0.19 -0.08 -0.04 0.16 0.01 0.00 -0.25 -0.08 -0.10 35 1 -0.12 -0.28 -0.24 -0.01 0.28 0.18 -0.01 0.01 -0.00 36 1 -0.14 -0.09 0.01 -0.00 0.26 0.14 0.00 -0.00 0.01 37 1 -0.14 -0.16 -0.08 -0.01 0.21 0.08 0.01 0.02 0.02 38 1 0.20 0.09 -0.00 0.01 0.01 -0.04 0.09 -0.02 -0.06 39 1 -0.10 -0.12 -0.02 0.04 -0.30 -0.08 -0.04 0.06 0.01 40 1 0.03 -0.01 0.16 0.02 -0.01 0.03 0.02 0.00 0.04 41 1 -0.12 0.07 0.16 -0.08 0.27 0.09 -0.02 -0.07 0.02 42 1 -0.08 0.17 0.05 -0.01 -0.01 0.01 0.03 -0.01 0.01 43 1 0.05 -0.22 -0.00 -0.12 0.18 0.09 -0.01 0.06 0.01 44 1 0.03 -0.05 -0.07 0.05 -0.04 0.00 -0.03 -0.01 -0.00 45 1 -0.08 -0.00 -0.04 -0.06 -0.03 -0.04 0.07 -0.39 -0.12 46 1 0.02 -0.01 -0.10 0.00 0.08 -0.05 -0.07 0.38 0.11 47 1 -0.04 -0.05 0.02 -0.05 0.04 0.04 -0.07 0.39 0.12 48 1 0.06 0.01 -0.02 0.04 -0.01 -0.02 0.07 -0.38 -0.11 31 32 33 A A A Frequencies -- 407.8896 442.7221 467.6358 Red. masses -- 2.8371 5.8969 5.0678 Frc consts -- 0.2781 0.6810 0.6530 IR Inten -- 1.1414 0.2521 0.1192 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.03 0.00 -0.09 0.00 -0.03 0.00 0.04 -0.00 2 9 0.01 0.01 -0.05 0.03 0.02 -0.04 -0.01 -0.01 0.00 3 9 -0.02 -0.05 0.07 -0.03 0.01 0.04 0.00 -0.00 -0.01 4 8 -0.08 0.05 0.11 -0.08 -0.06 0.01 -0.00 0.01 -0.02 5 7 -0.03 -0.02 -0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 6 7 -0.01 0.05 0.01 0.22 -0.01 0.12 -0.01 -0.12 -0.05 7 7 -0.02 -0.01 0.00 -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 -0.00 0.00 -0.06 -0.02 -0.04 0.03 -0.11 -0.03 10 6 -0.01 -0.05 0.09 0.01 -0.03 0.06 0.01 0.02 -0.01 11 6 0.01 -0.08 -0.01 0.14 0.01 -0.00 -0.03 0.02 0.04 12 6 0.15 0.07 0.01 -0.02 -0.00 0.05 -0.01 0.00 -0.00 13 6 0.01 -0.05 0.00 -0.00 0.01 0.03 0.00 0.01 -0.00 14 6 -0.01 -0.06 -0.04 -0.02 -0.01 -0.00 0.02 0.04 0.04 15 6 0.00 -0.02 -0.01 0.15 0.01 -0.02 -0.00 -0.07 -0.01 16 6 -0.02 -0.03 -0.03 -0.02 0.01 -0.02 0.01 0.01 -0.00 17 6 0.04 -0.05 -0.02 -0.01 0.10 0.04 0.00 -0.02 -0.01 18 6 -0.01 0.02 0.00 0.12 -0.01 0.18 -0.03 0.06 -0.01 19 6 -0.01 0.01 -0.06 -0.02 0.03 -0.03 0.01 -0.01 0.01 20 6 0.01 0.07 -0.04 0.03 -0.05 -0.04 -0.01 0.01 0.01 21 6 -0.03 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 22 6 0.01 -0.05 -0.02 0.02 -0.09 0.19 0.02 -0.13 -0.06 23 6 -0.01 0.05 -0.04 0.00 -0.05 -0.05 -0.00 0.01 0.01 24 6 0.00 0.01 0.01 -0.04 0.09 -0.14 -0.05 0.30 0.11 25 6 0.02 0.02 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 0.02 -0.09 -0.02 -0.11 0.01 -0.13 0.01 0.02 0.02 27 6 -0.01 0.08 0.03 -0.01 0.05 -0.20 -0.00 0.02 0.04 28 6 -0.01 0.08 0.02 -0.08 -0.04 -0.01 0.04 -0.17 -0.05 29 6 0.01 -0.09 -0.02 0.06 0.01 -0.10 0.03 -0.19 -0.04 30 6 -0.00 0.01 0.00 -0.01 0.01 0.04 -0.02 0.10 0.03 31 6 -0.00 0.01 -0.00 0.02 0.01 0.15 -0.06 0.29 0.06 32 1 0.03 -0.12 -0.01 0.21 -0.02 0.04 -0.05 0.04 0.03 33 1 0.18 0.21 -0.40 -0.03 -0.02 0.15 -0.02 -0.01 0.04 34 1 0.50 0.17 0.21 -0.12 0.02 0.02 -0.05 -0.02 -0.03 35 1 0.01 -0.07 -0.04 -0.06 -0.09 -0.08 0.03 0.10 0.08 36 1 -0.01 -0.03 -0.05 -0.08 0.10 0.10 0.04 0.01 0.00 37 1 -0.04 -0.08 -0.06 -0.11 -0.05 -0.03 0.06 0.06 0.03 38 1 -0.19 0.04 0.13 -0.10 -0.07 -0.03 0.03 0.01 -0.01 39 1 0.07 -0.10 -0.01 -0.02 0.18 0.07 0.00 -0.05 -0.02 40 1 -0.04 -0.00 -0.08 -0.05 0.10 -0.03 0.03 -0.04 0.01 41 1 0.04 0.11 -0.04 0.08 -0.06 -0.06 -0.02 0.00 0.02 42 1 -0.05 0.03 -0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 43 1 0.02 -0.09 -0.03 -0.12 -0.14 0.30 0.04 -0.12 -0.08 44 1 0.05 0.02 0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 45 1 0.04 -0.19 -0.05 -0.24 -0.05 -0.15 0.07 -0.20 -0.04 46 1 -0.03 0.16 0.06 0.04 0.04 -0.27 0.03 -0.18 -0.01 47 1 -0.02 0.17 0.05 -0.11 -0.12 0.04 0.10 -0.45 -0.14 48 1 0.03 -0.20 -0.06 0.20 -0.02 -0.10 0.06 -0.48 -0.13 34 35 36 A A A Frequencies -- 481.1744 516.3376 526.5832 Red. masses -- 3.0266 6.3336 5.8201 Frc consts -- 0.4129 0.9949 0.9509 IR Inten -- 13.3391 9.2297 37.9304 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 0.01 -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 0.11 0.03 0.12 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.02 6 7 0.02 0.00 0.02 0.03 -0.00 0.03 0.05 -0.05 0.05 7 7 -0.00 -0.01 -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 -0.03 0.01 10 6 -0.01 0.04 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 -0.10 0.03 -0.04 12 6 -0.02 0.00 0.04 0.02 -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 0.00 0.01 -0.01 0.00 0.01 0.00 -0.04 0.10 -0.00 16 6 -0.05 0.20 0.05 -0.02 0.04 -0.15 -0.04 -0.02 0.15 17 6 0.05 -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 0.04 19 6 0.03 -0.14 -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 0.19 -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 0.04 0.03 0.02 0.07 23 6 -0.03 0.11 0.02 0.09 -0.04 0.25 0.10 0.03 -0.04 24 6 0.00 -0.00 -0.02 0.01 0.01 -0.02 0.03 0.04 -0.03 25 6 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 0.00 0.01 -0.03 0.01 0.03 -0.05 28 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -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 0.01 31 6 0.00 -0.01 0.02 -0.01 -0.01 0.03 -0.03 0.01 0.06 32 1 -0.00 -0.01 -0.04 -0.01 -0.05 0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.01 0.16 0.05 0.01 -0.24 0.04 -0.06 -0.56 34 1 -0.12 -0.01 -0.01 0.19 0.06 0.08 0.32 0.02 0.02 35 1 0.01 -0.07 -0.04 0.01 0.04 0.03 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.02 0.01 0.00 -0.04 0.03 -0.06 -0.07 37 1 0.02 -0.02 0.03 0.01 -0.01 -0.03 0.01 0.02 0.05 38 1 -0.11 -0.06 -0.13 -0.21 -0.04 -0.02 0.04 0.02 0.07 39 1 0.14 -0.56 -0.13 -0.11 0.03 -0.26 -0.03 -0.02 -0.04 40 1 0.13 -0.57 -0.15 0.16 -0.07 0.35 -0.17 -0.04 -0.15 41 1 0.00 0.01 -0.00 -0.31 -0.15 0.29 -0.21 -0.02 -0.15 42 1 -0.01 -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 -0.01 0.06 -0.03 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 0.00 -0.01 -0.01 0.00 -0.01 -0.00 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 -0.01 0.04 -0.03 -0.03 48 1 0.02 0.02 -0.01 0.03 0.01 -0.02 0.07 -0.01 -0.05 37 38 39 A A A Frequencies -- 537.2338 565.4249 569.8031 Red. masses -- 8.8928 1.3630 3.2303 Frc consts -- 1.5122 0.2567 0.6179 IR Inten -- 12.8569 117.6134 52.7011 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.13 0.00 0.02 -0.03 0.01 -0.02 0.02 2 9 0.00 -0.01 0.02 0.00 -0.00 -0.01 0.01 0.02 -0.06 3 9 0.03 0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 0.03 4 8 0.01 0.00 0.02 -0.03 0.02 -0.03 0.00 -0.01 -0.01 5 7 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 -0.00 -0.01 6 7 0.04 -0.01 0.04 -0.00 0.00 0.02 0.00 0.01 -0.00 7 7 0.00 0.00 0.00 0.00 0.01 0.01 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 0.29 0.10 -0.15 -0.01 0.02 0.01 0.02 -0.09 -0.04 10 6 -0.02 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 11 6 0.01 0.00 -0.01 -0.02 -0.04 0.04 0.00 0.02 -0.04 12 6 -0.00 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 0.00 -0.02 13 6 -0.03 0.00 -0.01 -0.01 0.01 0.00 -0.02 -0.01 0.03 14 6 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.02 -0.03 15 6 0.01 0.03 -0.02 0.00 -0.06 0.00 -0.02 0.10 0.00 16 6 -0.01 0.01 0.02 -0.02 0.02 0.00 -0.07 -0.02 -0.02 17 6 -0.02 0.00 -0.02 0.01 -0.01 -0.00 0.06 -0.01 0.04 18 6 -0.08 -0.05 0.11 0.00 0.03 0.02 0.01 -0.07 -0.02 19 6 -0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.07 -0.02 0.01 20 6 -0.02 0.00 -0.02 0.01 0.00 0.01 0.06 0.01 0.03 21 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 22 6 0.06 -0.01 0.13 0.01 -0.02 0.01 -0.01 0.06 0.01 23 6 0.02 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 24 6 -0.25 -0.07 0.10 0.00 0.02 0.00 0.02 -0.11 -0.02 25 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 26 6 -0.26 -0.04 -0.01 0.01 -0.02 -0.01 -0.01 0.06 0.02 27 6 -0.17 -0.07 0.14 0.01 -0.02 -0.01 -0.01 0.07 0.03 28 6 -0.24 -0.03 -0.03 0.00 0.02 0.00 -0.01 -0.04 -0.02 29 6 -0.12 -0.07 0.15 -0.00 0.02 -0.00 0.00 -0.04 -0.03 30 6 0.08 0.03 -0.04 -0.01 0.04 0.01 0.03 -0.17 -0.06 31 6 0.29 0.07 -0.06 0.01 -0.07 -0.00 -0.03 0.24 0.10 32 1 0.03 -0.01 0.00 -0.03 -0.03 0.04 0.02 -0.00 -0.04 33 1 0.00 -0.01 -0.08 -0.01 -0.00 -0.03 -0.01 0.01 -0.02 34 1 0.04 0.00 0.00 0.01 -0.02 -0.04 0.00 -0.00 -0.02 35 1 -0.01 -0.02 -0.02 0.02 0.09 0.07 -0.00 -0.09 -0.06 36 1 -0.01 0.01 0.00 0.02 0.02 -0.03 -0.02 -0.03 -0.00 37 1 -0.01 -0.01 -0.01 0.02 -0.00 -0.04 -0.03 -0.02 0.02 38 1 -0.04 -0.01 -0.01 0.78 0.20 0.52 0.54 0.11 0.31 39 1 -0.01 -0.01 -0.02 0.05 -0.01 0.03 0.09 0.00 0.08 40 1 -0.02 -0.02 -0.02 -0.01 -0.06 -0.01 -0.09 -0.03 -0.01 41 1 -0.04 -0.01 -0.02 0.00 -0.00 0.01 0.09 0.01 0.02 42 1 0.00 0.01 0.00 0.04 0.02 0.03 0.03 0.01 0.02 43 1 0.03 -0.00 0.15 0.00 -0.07 0.02 -0.01 0.10 0.01 44 1 0.00 -0.00 -0.00 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 45 1 -0.18 -0.04 -0.00 0.02 -0.07 -0.03 -0.05 0.35 0.11 46 1 -0.12 -0.05 0.07 0.01 -0.07 -0.03 -0.07 0.34 0.11 47 1 -0.36 -0.11 0.13 0.01 -0.02 -0.02 -0.04 0.20 0.04 48 1 -0.32 -0.10 0.13 0.01 -0.02 -0.02 -0.05 0.18 0.04 40 41 42 A A A Frequencies -- 577.4755 579.6780 606.3265 Red. masses -- 7.0121 4.6744 3.7598 Frc consts -- 1.3777 0.9254 0.8144 IR Inten -- 0.5594 11.4037 23.9825 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.01 0.01 -0.04 0.07 -0.02 -0.05 0.08 2 9 -0.01 -0.01 0.03 0.02 0.04 -0.12 -0.04 -0.02 0.08 3 9 -0.02 0.00 -0.02 0.04 -0.01 0.07 -0.00 0.00 -0.06 4 8 -0.01 0.00 -0.00 0.07 -0.03 0.01 -0.10 -0.08 0.04 5 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 6 7 -0.03 0.01 -0.03 0.02 -0.06 -0.06 0.04 0.00 -0.08 7 7 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.03 8 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.02 9 7 -0.08 0.02 -0.13 -0.00 0.06 -0.00 0.03 0.01 -0.01 10 6 0.01 0.00 0.00 -0.04 0.03 -0.01 -0.00 0.01 0.08 11 6 -0.02 -0.02 0.02 0.02 0.12 -0.12 0.08 0.02 -0.04 12 6 0.01 0.00 0.01 -0.02 0.01 -0.02 0.03 0.06 0.11 13 6 0.02 0.01 -0.01 -0.07 -0.04 0.07 0.04 0.04 -0.06 14 6 0.00 0.01 0.01 -0.00 -0.03 -0.05 0.00 -0.04 -0.05 15 6 -0.01 -0.05 -0.01 -0.03 0.20 -0.03 0.03 0.18 -0.04 16 6 0.04 0.00 -0.00 -0.15 -0.07 -0.02 0.14 -0.02 -0.02 17 6 -0.02 0.00 -0.01 0.09 0.00 0.08 -0.08 -0.01 -0.09 18 6 -0.01 0.02 -0.02 0.01 -0.05 -0.03 0.02 -0.07 -0.05 19 6 0.04 0.01 -0.01 -0.16 -0.04 0.03 0.13 0.03 -0.01 20 6 -0.02 -0.00 -0.00 0.11 0.02 0.04 -0.10 -0.02 -0.04 21 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.02 -0.02 22 6 -0.01 -0.00 -0.04 -0.01 0.02 -0.03 -0.03 0.03 -0.04 23 6 -0.01 -0.00 0.00 0.03 0.02 -0.01 -0.03 0.05 0.04 24 6 0.07 -0.03 0.12 -0.02 0.11 0.05 -0.02 0.03 0.02 25 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 26 6 0.05 -0.03 0.11 -0.01 -0.02 0.01 -0.03 0.01 0.02 27 6 0.08 -0.01 0.09 0.01 -0.03 0.01 -0.01 0.00 0.02 28 6 -0.13 0.04 -0.19 -0.03 0.00 -0.02 -0.03 -0.02 -0.00 29 6 -0.07 0.06 -0.23 -0.02 0.01 -0.01 -0.01 -0.02 0.01 30 6 -0.08 0.03 -0.15 -0.03 0.15 0.03 -0.00 0.04 0.01 31 6 0.23 -0.11 0.49 0.06 -0.16 -0.01 0.02 -0.01 -0.03 32 1 -0.03 -0.01 0.02 0.05 0.08 -0.12 0.17 -0.05 -0.02 33 1 0.00 0.00 0.03 -0.01 0.00 -0.04 0.03 0.09 0.11 34 1 -0.01 0.00 0.01 0.00 0.00 -0.02 0.03 0.13 0.14 35 1 0.01 0.06 0.04 -0.01 -0.23 -0.16 -0.02 -0.17 -0.13 36 1 0.02 -0.00 -0.02 -0.03 -0.08 0.03 -0.05 0.01 0.05 37 1 0.03 0.01 -0.01 -0.05 0.01 0.14 -0.08 -0.06 0.01 38 1 -0.13 -0.02 -0.07 0.13 -0.02 -0.05 0.54 0.05 0.35 39 1 -0.04 0.00 -0.03 0.16 0.01 0.14 -0.12 0.00 -0.13 40 1 0.06 0.02 0.02 -0.26 -0.00 -0.05 0.22 0.02 0.06 41 1 -0.02 -0.01 -0.00 0.17 0.03 0.02 -0.17 -0.12 -0.03 42 1 -0.01 -0.01 -0.01 0.01 -0.00 0.01 0.01 -0.05 -0.03 43 1 0.02 -0.04 -0.07 -0.00 0.22 -0.03 -0.01 0.22 -0.05 44 1 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.02 45 1 0.25 0.01 0.13 0.07 -0.30 -0.07 -0.02 -0.08 -0.01 46 1 -0.04 -0.08 0.25 0.04 -0.30 -0.05 0.00 -0.07 -0.01 47 1 -0.02 0.11 -0.35 0.03 -0.27 -0.11 -0.02 -0.12 -0.01 48 1 -0.25 0.04 -0.25 -0.00 -0.25 -0.09 -0.01 -0.11 -0.02 43 44 45 A A A Frequencies -- 612.3348 622.8112 639.4957 Red. masses -- 5.7070 5.3397 3.2459 Frc consts -- 1.2608 1.2203 0.7821 IR Inten -- 3.8765 12.5740 28.0122 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.03 0.11 0.04 -0.00 -0.10 -0.02 -0.01 0.00 2 9 0.01 -0.06 -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 0.00 0.04 0.02 -0.04 0.01 0.02 0.00 0.05 0.03 5 7 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 -0.06 -0.05 -0.04 6 7 0.05 0.05 -0.14 -0.06 -0.05 0.10 0.01 0.01 -0.02 7 7 0.02 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 -0.00 -0.04 9 7 0.04 0.01 -0.01 -0.04 -0.00 0.01 0.01 0.00 -0.00 10 6 0.02 -0.11 -0.03 -0.01 -0.06 -0.01 -0.00 -0.10 -0.04 11 6 0.18 -0.03 0.07 -0.10 -0.05 0.00 0.05 -0.08 0.07 12 6 -0.01 -0.09 -0.10 -0.01 -0.04 -0.03 -0.03 -0.11 -0.13 13 6 -0.01 -0.06 -0.02 0.12 -0.03 -0.00 0.03 0.04 0.02 14 6 0.01 0.06 0.06 -0.03 -0.04 -0.05 -0.00 0.02 0.02 15 6 0.14 -0.00 -0.05 -0.15 0.23 0.13 0.02 0.07 0.03 16 6 -0.09 0.30 0.08 0.07 0.17 0.00 0.04 -0.01 -0.02 17 6 -0.01 -0.03 -0.02 0.07 -0.04 0.04 0.01 0.10 0.05 18 6 -0.01 0.04 -0.07 0.03 -0.17 0.00 0.01 -0.05 -0.03 19 6 -0.02 -0.00 0.01 0.10 0.06 -0.03 0.05 -0.06 -0.03 20 6 -0.03 0.07 0.00 0.03 0.06 0.10 0.06 -0.10 0.02 21 6 0.02 0.05 0.02 0.02 0.02 0.01 0.05 0.07 0.05 22 6 -0.06 -0.00 -0.09 0.03 0.05 0.07 -0.02 0.01 -0.02 23 6 0.07 -0.26 -0.06 -0.01 -0.21 -0.05 -0.07 0.21 0.05 24 6 -0.01 -0.02 0.02 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 0.01 -0.02 26 6 -0.05 -0.02 0.04 0.04 0.06 -0.02 -0.01 0.01 0.02 27 6 -0.00 -0.01 0.03 -0.00 0.03 -0.01 0.00 0.01 0.01 28 6 -0.06 -0.01 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 -0.02 0.00 -0.01 -0.01 30 6 0.00 -0.01 -0.01 -0.01 0.06 0.02 -0.00 0.02 0.00 31 6 0.02 0.02 -0.04 -0.01 -0.03 0.03 0.00 0.00 -0.01 32 1 0.24 -0.02 0.13 -0.13 -0.07 -0.03 0.07 -0.06 0.09 33 1 -0.00 -0.08 -0.22 -0.00 -0.03 -0.12 -0.03 -0.07 -0.24 34 1 0.10 -0.09 -0.05 0.06 -0.02 0.01 0.07 -0.11 -0.08 35 1 -0.06 0.07 0.01 -0.02 0.01 -0.02 -0.04 0.11 0.04 36 1 -0.08 0.26 0.18 -0.01 -0.03 -0.09 -0.04 0.15 0.05 37 1 -0.09 -0.05 -0.12 -0.02 -0.05 -0.09 -0.04 -0.06 -0.16 38 1 -0.08 0.04 0.12 -0.07 0.01 0.08 -0.25 0.00 0.01 39 1 -0.02 0.04 0.00 0.01 0.04 0.02 0.03 -0.02 0.01 40 1 -0.03 -0.04 -0.02 0.20 0.17 0.11 0.16 -0.34 -0.06 41 1 -0.14 0.45 0.10 0.04 0.42 0.15 0.21 -0.51 -0.10 42 1 0.06 0.11 0.07 0.05 0.06 0.04 0.16 0.19 0.14 43 1 0.04 -0.01 -0.18 -0.10 0.35 0.19 -0.03 0.12 -0.00 44 1 -0.03 -0.01 -0.03 -0.02 -0.00 -0.02 -0.02 -0.01 -0.04 45 1 -0.04 -0.00 0.04 0.06 -0.09 -0.06 -0.01 -0.03 0.00 46 1 -0.01 0.00 0.04 0.02 -0.09 -0.05 0.01 -0.02 0.00 47 1 -0.08 0.01 0.03 0.10 -0.18 -0.08 -0.01 -0.06 -0.01 48 1 -0.06 0.02 0.01 0.07 -0.17 -0.06 0.00 -0.05 -0.02 46 47 48 A A A Frequencies -- 658.2096 660.2425 681.9854 Red. masses -- 3.8968 7.1155 4.0090 Frc consts -- 0.9947 1.8275 1.0986 IR Inten -- 24.4728 2.1077 14.0934 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.02 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 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.09 -0.02 -0.02 4 8 0.01 0.04 -0.03 -0.00 -0.01 0.00 -0.02 -0.03 0.08 5 7 0.19 0.10 0.14 -0.05 -0.03 -0.04 0.02 0.02 0.02 6 7 -0.01 0.02 0.01 0.01 -0.03 0.06 0.06 -0.13 -0.05 7 7 -0.14 -0.05 -0.07 0.04 0.01 0.02 0.06 0.03 0.04 8 7 0.08 0.13 0.07 -0.02 -0.04 -0.02 0.11 0.07 0.08 9 7 0.00 -0.00 0.01 0.01 -0.01 0.06 0.01 -0.00 -0.00 10 6 0.02 -0.06 -0.04 -0.01 0.03 0.01 -0.11 -0.00 -0.02 11 6 0.04 -0.07 0.06 -0.02 0.02 -0.02 -0.07 0.07 -0.06 12 6 0.07 -0.12 -0.01 -0.02 0.05 0.01 -0.07 -0.02 -0.10 13 6 -0.01 -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 0.00 0.05 0.05 -0.02 -0.00 0.03 -0.01 0.07 -0.07 16 6 -0.02 0.02 0.01 0.01 -0.01 -0.00 0.07 0.03 -0.02 17 6 -0.00 0.03 0.01 0.00 -0.02 -0.01 0.08 0.02 0.02 18 6 0.01 -0.07 -0.02 -0.00 0.01 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 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.07 -0.00 0.07 21 6 -0.16 -0.06 -0.12 0.05 0.02 0.04 -0.06 -0.05 -0.04 22 6 -0.01 0.02 -0.00 0.01 -0.02 0.05 0.01 -0.05 0.01 23 6 -0.01 0.05 0.01 0.01 -0.02 -0.01 -0.03 -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 -0.02 0.01 -0.01 0.01 -0.08 -0.07 -0.06 26 6 -0.03 0.00 0.05 -0.16 -0.11 0.27 0.00 -0.07 -0.02 27 6 0.05 0.02 0.01 0.35 0.04 0.05 0.01 -0.06 -0.02 28 6 -0.05 -0.02 -0.01 -0.29 -0.05 -0.01 -0.02 0.04 0.02 29 6 0.03 0.00 -0.04 0.19 0.11 -0.23 -0.01 0.04 0.01 30 6 -0.01 0.02 -0.01 -0.03 0.01 -0.07 0.01 -0.06 -0.02 31 6 -0.02 0.01 -0.04 -0.13 0.05 -0.24 -0.00 0.01 -0.00 32 1 0.03 -0.05 0.07 -0.04 0.01 -0.04 -0.01 0.03 -0.03 33 1 0.09 -0.25 0.03 -0.03 0.08 0.01 -0.03 -0.07 -0.30 34 1 0.02 -0.14 -0.04 -0.02 0.05 0.02 0.10 0.02 -0.01 35 1 -0.04 0.10 0.04 0.01 -0.05 -0.03 0.04 -0.06 -0.01 36 1 -0.03 0.12 0.04 0.01 -0.06 -0.02 0.04 -0.11 -0.06 37 1 -0.03 -0.06 -0.14 0.01 0.01 0.04 0.02 0.07 0.15 38 1 0.02 0.05 0.12 0.01 -0.02 -0.04 0.03 -0.03 0.04 39 1 0.01 0.01 0.02 -0.00 -0.01 -0.01 0.06 0.02 0.01 40 1 -0.01 -0.13 -0.04 -0.01 0.07 0.02 0.18 0.01 0.07 41 1 0.04 -0.12 -0.03 -0.02 0.06 0.02 0.13 0.01 0.05 42 1 -0.53 -0.27 -0.37 0.15 0.07 0.11 -0.21 -0.16 -0.15 43 1 -0.04 0.15 0.04 -0.04 -0.06 0.09 0.08 -0.38 -0.07 44 1 -0.07 -0.01 -0.07 0.03 0.01 0.02 -0.27 -0.21 -0.21 45 1 -0.01 -0.05 0.04 -0.09 -0.09 0.28 -0.02 0.05 0.01 46 1 0.05 -0.02 0.01 0.32 0.04 0.09 -0.01 0.04 0.01 47 1 -0.03 -0.08 -0.03 -0.26 -0.01 -0.06 -0.05 0.22 0.07 48 1 0.03 -0.06 -0.06 0.13 0.11 -0.23 -0.04 0.21 0.06 49 50 51 A A A Frequencies -- 689.1191 705.0943 731.4622 Red. masses -- 3.8671 5.6060 2.7080 Frc consts -- 1.0820 1.6421 0.8537 IR Inten -- 35.5162 9.2363 4.1317 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 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 -0.02 -0.01 -0.00 0.00 4 8 0.01 0.00 -0.02 -0.01 -0.03 0.07 0.01 0.02 -0.02 5 7 -0.09 -0.04 -0.07 0.04 0.05 0.04 -0.01 -0.03 -0.01 6 7 -0.03 0.09 0.03 0.05 0.22 -0.02 0.03 0.03 -0.03 7 7 0.18 0.10 0.12 -0.03 -0.05 -0.02 0.00 0.02 0.01 8 7 0.16 0.08 0.12 -0.01 -0.03 -0.01 -0.01 0.02 -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 -0.02 0.02 -0.14 0.06 -0.04 -0.04 -0.08 0.05 12 6 -0.02 0.08 0.02 -0.09 0.00 -0.12 0.03 -0.06 -0.00 13 6 -0.02 0.00 0.01 0.02 0.05 -0.01 -0.05 0.18 0.04 14 6 0.00 -0.01 -0.00 -0.01 0.03 0.03 -0.00 -0.01 0.01 15 6 0.02 -0.08 0.02 0.08 -0.23 -0.22 0.02 0.04 -0.03 16 6 -0.02 -0.01 0.00 0.06 -0.03 -0.02 0.03 -0.15 -0.03 17 6 -0.03 -0.01 -0.01 0.10 0.00 -0.01 0.03 -0.05 -0.02 18 6 0.02 -0.12 -0.04 0.09 -0.20 -0.01 0.03 -0.01 0.00 19 6 -0.03 -0.00 0.01 0.05 0.03 0.00 -0.02 0.02 0.01 20 6 -0.03 0.01 -0.03 0.08 0.02 0.07 -0.01 0.08 0.02 21 6 -0.05 -0.05 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.01 22 6 -0.00 0.03 -0.00 -0.01 0.05 0.04 0.02 -0.08 -0.01 23 6 0.01 -0.00 -0.00 -0.02 -0.03 0.00 0.02 -0.07 -0.02 24 6 0.00 -0.02 -0.00 0.01 -0.06 -0.02 -0.01 0.10 0.03 25 6 -0.15 -0.14 -0.12 0.04 -0.00 0.02 -0.02 0.01 -0.01 26 6 -0.00 0.04 0.01 -0.04 0.07 0.03 0.00 -0.05 -0.00 27 6 -0.01 0.04 0.01 -0.02 0.08 0.01 -0.00 -0.06 -0.03 28 6 0.01 -0.03 -0.01 -0.02 -0.06 -0.01 -0.02 0.05 0.03 29 6 0.01 -0.02 -0.01 0.01 -0.05 -0.02 -0.02 0.06 0.01 30 6 -0.01 0.04 0.01 -0.02 0.09 0.03 0.02 -0.11 -0.03 31 6 0.00 -0.01 -0.00 0.01 -0.01 -0.02 0.00 0.03 0.00 32 1 0.00 -0.01 0.00 -0.05 0.07 0.04 0.00 -0.03 0.11 33 1 -0.05 0.18 0.08 -0.04 -0.11 -0.31 0.02 -0.05 0.05 34 1 -0.04 0.07 0.01 0.06 0.02 -0.05 -0.02 -0.10 -0.04 35 1 -0.01 0.01 -0.00 0.13 0.07 0.16 0.02 0.15 0.11 36 1 -0.00 0.02 0.01 0.13 -0.22 -0.19 0.03 0.02 -0.08 37 1 0.00 -0.02 -0.03 0.13 0.15 0.21 0.04 -0.04 -0.12 38 1 -0.08 -0.02 -0.09 0.04 -0.03 -0.02 -0.06 0.01 -0.02 39 1 -0.03 -0.02 -0.01 0.10 -0.02 -0.02 0.09 -0.28 -0.07 40 1 -0.07 0.02 -0.02 0.11 0.13 0.10 -0.11 0.41 0.10 41 1 -0.06 0.01 -0.02 0.12 0.07 0.07 0.00 0.03 0.01 42 1 -0.13 -0.14 -0.10 -0.03 -0.04 -0.01 0.00 0.04 0.00 43 1 -0.04 0.20 0.04 -0.01 0.15 0.06 -0.11 0.58 0.12 44 1 -0.52 -0.39 -0.38 0.11 0.04 0.07 -0.02 -0.00 -0.02 45 1 0.01 -0.02 -0.01 -0.06 -0.00 0.01 0.00 -0.19 -0.05 46 1 0.00 -0.02 -0.00 -0.01 0.01 -0.01 0.01 -0.15 -0.04 47 1 0.03 -0.13 -0.04 -0.00 -0.25 -0.04 -0.03 0.12 0.05 48 1 0.02 -0.13 -0.04 0.05 -0.24 -0.08 -0.03 0.16 0.04 52 53 54 A A A Frequencies -- 734.9714 742.6159 758.2325 Red. masses -- 2.4169 7.3015 4.7902 Frc consts -- 0.7692 2.3724 1.6226 IR Inten -- 28.7170 6.3784 9.9843 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.00 0.01 0.00 0.02 -0.03 -0.01 -0.01 2 9 0.00 -0.01 0.00 -0.04 0.04 -0.20 -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 -0.00 -0.01 0.01 0.01 -0.01 0.04 0.03 0.05 -0.03 5 7 0.01 0.03 0.01 0.01 -0.00 0.01 0.03 0.15 0.03 6 7 -0.02 0.05 0.02 0.01 0.03 -0.01 0.03 -0.03 -0.02 7 7 0.00 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.11 -0.00 8 7 0.01 -0.03 0.00 -0.01 0.01 -0.00 0.05 -0.10 0.01 9 7 -0.00 -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 -0.05 0.05 -0.01 11 6 0.00 0.04 -0.02 -0.06 0.04 -0.04 0.05 -0.17 0.14 12 6 -0.04 0.08 -0.01 -0.01 -0.07 -0.05 -0.19 0.29 -0.15 13 6 0.03 -0.14 -0.04 0.03 -0.03 0.18 -0.01 0.04 0.03 14 6 -0.00 0.00 -0.01 -0.01 0.02 0.01 0.01 -0.10 -0.05 15 6 -0.00 -0.06 -0.01 -0.00 -0.03 -0.07 0.03 0.08 0.07 16 6 -0.03 0.11 0.03 0.09 0.02 -0.02 0.01 -0.03 -0.01 17 6 0.00 0.04 -0.00 -0.31 -0.18 0.39 -0.02 -0.03 0.05 18 6 0.00 -0.05 -0.01 0.01 -0.02 0.01 0.02 0.05 -0.02 19 6 0.00 -0.02 -0.00 0.19 0.08 -0.15 0.02 0.01 -0.02 20 6 0.02 -0.06 -0.01 -0.17 -0.04 -0.01 -0.01 0.01 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 -0.08 -0.02 0.00 -0.01 0.02 0.01 -0.00 -0.03 23 6 -0.01 0.05 0.01 0.01 0.01 -0.04 0.00 -0.01 -0.01 24 6 -0.02 0.11 0.03 -0.01 0.02 0.01 0.03 -0.03 -0.02 25 6 0.02 -0.02 0.01 -0.01 0.01 -0.00 0.08 -0.08 0.03 26 6 0.01 -0.05 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 27 6 0.02 -0.06 -0.02 0.01 -0.01 -0.00 -0.03 0.01 -0.01 28 6 -0.01 0.07 0.02 -0.00 0.01 0.00 -0.00 -0.03 0.02 29 6 -0.01 0.07 0.02 0.00 0.01 0.00 -0.03 -0.02 -0.02 30 6 0.02 -0.12 -0.04 0.01 -0.02 -0.01 -0.02 0.03 0.02 31 6 -0.01 0.03 0.01 -0.00 0.01 0.00 0.02 -0.00 -0.01 32 1 -0.02 0.03 -0.04 -0.04 0.05 -0.02 0.08 -0.16 0.17 33 1 -0.03 0.06 -0.05 0.00 -0.10 -0.09 -0.18 0.22 -0.14 34 1 -0.01 0.11 0.02 0.02 -0.08 -0.05 -0.17 0.33 -0.13 35 1 0.01 -0.05 -0.02 0.04 0.00 0.05 -0.04 0.13 0.02 36 1 0.01 -0.05 -0.00 0.04 -0.09 -0.06 -0.02 0.10 -0.07 37 1 0.01 0.03 0.07 0.04 0.08 0.13 -0.01 -0.23 -0.39 38 1 0.03 -0.01 -0.01 0.09 0.00 0.07 -0.06 0.04 -0.06 39 1 -0.05 0.23 0.04 -0.29 -0.17 0.41 0.01 -0.10 0.05 40 1 0.07 -0.31 -0.07 0.24 0.10 -0.11 0.00 0.10 0.01 41 1 0.00 -0.00 0.00 0.06 0.04 -0.07 0.05 -0.01 -0.01 42 1 0.00 -0.05 -0.00 -0.03 0.02 -0.01 -0.02 -0.20 0.01 43 1 -0.14 0.70 0.15 -0.02 0.10 0.04 0.02 0.01 -0.04 44 1 0.03 -0.01 0.02 0.01 0.01 -0.00 0.11 -0.06 0.07 45 1 0.04 -0.23 -0.07 0.00 -0.04 -0.02 -0.05 0.06 0.06 46 1 0.04 -0.18 -0.05 0.02 -0.03 -0.02 -0.07 0.06 0.04 47 1 -0.02 0.12 0.03 -0.01 0.01 0.00 0.00 -0.01 0.01 48 1 -0.03 0.16 0.05 0.00 0.02 0.00 -0.01 -0.01 -0.01 55 56 57 A A A Frequencies -- 770.8600 773.8901 777.2987 Red. masses -- 3.2255 2.0148 6.4943 Frc consts -- 1.1293 0.7110 2.3118 IR Inten -- 24.0729 51.5556 7.0695 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.05 -0.01 0.01 -0.01 -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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.03 -0.05 0.09 -0.01 -0.02 0.03 0.00 -0.01 -0.01 5 7 0.02 0.03 0.02 0.00 -0.00 0.00 -0.01 -0.03 -0.01 6 7 -0.08 0.00 0.10 -0.01 -0.03 0.02 0.02 -0.02 0.10 7 7 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 8 7 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 9 7 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.17 0.05 -0.08 10 6 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 11 6 0.19 0.10 -0.07 0.04 0.04 -0.03 -0.09 0.02 -0.02 12 6 -0.06 -0.02 -0.11 -0.00 -0.03 -0.02 0.04 -0.04 0.05 13 6 -0.03 0.10 0.02 -0.01 0.02 0.00 0.01 -0.04 -0.01 14 6 0.04 0.04 0.00 0.01 0.02 0.01 -0.02 0.00 -0.01 15 6 0.01 -0.12 0.15 -0.00 -0.03 0.04 -0.02 -0.01 0.06 16 6 0.03 -0.05 -0.02 0.01 -0.01 -0.00 -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 -0.02 -0.06 -0.07 -0.03 0.13 0.01 0.16 0.03 -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 0.02 -0.00 0.01 0.00 0.00 -0.02 -0.00 21 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 22 6 -0.00 0.06 -0.05 0.04 -0.14 -0.05 0.09 0.07 -0.09 23 6 0.01 -0.04 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 24 6 -0.01 0.06 0.02 0.03 -0.11 -0.04 0.18 0.07 -0.07 25 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 26 6 0.02 -0.01 0.01 0.00 0.03 0.03 0.02 -0.08 0.28 27 6 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.21 0.01 -0.18 28 6 0.01 0.03 0.01 0.02 -0.06 -0.01 0.01 -0.05 0.23 29 6 -0.01 0.03 0.01 -0.00 -0.06 -0.02 -0.17 0.03 -0.15 30 6 0.01 -0.06 -0.02 -0.03 0.11 0.03 -0.11 -0.05 0.04 31 6 0.00 0.02 0.01 0.01 -0.03 -0.01 0.13 0.05 -0.06 32 1 0.11 -0.05 -0.22 0.01 0.01 -0.07 -0.13 0.04 -0.05 33 1 -0.04 -0.07 -0.21 0.00 -0.04 -0.05 0.04 -0.03 0.05 34 1 0.03 -0.03 -0.07 0.02 -0.03 -0.01 0.03 -0.05 0.05 35 1 -0.10 -0.35 -0.30 -0.02 -0.10 -0.07 0.03 0.01 0.04 36 1 -0.13 0.14 0.37 -0.03 0.02 0.09 0.04 -0.11 -0.10 37 1 -0.15 0.00 0.16 -0.03 0.03 0.09 0.04 0.05 0.07 38 1 0.08 -0.03 0.06 0.03 -0.01 0.02 0.01 -0.00 -0.01 39 1 0.07 -0.23 -0.05 0.01 -0.04 -0.01 -0.03 0.11 0.03 40 1 -0.00 0.21 0.07 0.01 0.04 0.01 0.02 -0.09 -0.02 41 1 0.03 -0.12 -0.02 0.01 -0.02 -0.00 -0.01 0.07 0.02 42 1 -0.03 -0.02 -0.01 -0.01 0.01 -0.00 0.01 0.04 0.00 43 1 0.05 -0.19 -0.11 -0.16 0.79 0.16 0.07 -0.16 -0.08 44 1 0.03 0.00 0.01 0.00 0.00 -0.00 -0.02 0.01 -0.01 45 1 0.05 -0.15 -0.03 -0.06 0.26 0.10 -0.25 -0.18 0.25 46 1 0.02 -0.16 -0.02 -0.08 0.29 0.10 -0.39 -0.15 0.07 47 1 0.02 0.01 -0.01 0.02 -0.00 -0.00 0.11 -0.02 0.10 48 1 -0.02 -0.01 -0.00 -0.01 0.02 -0.00 -0.02 0.03 -0.15 58 59 60 A A A Frequencies -- 835.5918 845.3613 854.1989 Red. masses -- 1.5039 1.3238 4.8593 Frc consts -- 0.6187 0.5574 2.0890 IR Inten -- 17.4392 9.9152 39.3074 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.15 -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 0.04 -0.01 0.06 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 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 0.00 -0.00 0.00 -0.08 0.01 -0.00 12 6 0.00 -0.03 -0.03 -0.00 0.00 -0.00 0.01 -0.01 0.03 13 6 -0.02 0.08 0.02 -0.00 0.00 0.00 0.00 -0.04 -0.01 14 6 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 15 6 0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.03 -0.00 0.07 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 0.00 -0.01 0.00 -0.03 -0.00 0.12 0.05 -0.07 19 6 -0.01 0.05 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 20 6 0.03 -0.11 -0.02 0.00 -0.00 -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 0.02 0.01 -0.01 -0.02 0.00 0.00 0.37 0.10 -0.08 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 0.05 0.01 0.02 0.00 -0.01 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 26 6 -0.00 0.00 -0.01 0.02 -0.10 -0.02 -0.05 0.01 -0.10 27 6 0.01 -0.00 0.01 -0.01 0.04 0.00 0.05 -0.01 0.13 28 6 -0.01 0.00 -0.01 0.02 -0.08 -0.02 -0.11 -0.01 -0.10 29 6 0.00 -0.00 0.01 -0.01 0.05 0.01 0.01 -0.02 0.15 30 6 0.00 0.00 -0.00 -0.01 0.02 0.01 0.03 0.00 -0.02 31 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.01 32 1 0.02 -0.03 0.00 0.01 -0.00 -0.00 -0.11 0.04 -0.01 33 1 0.00 -0.04 -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 -0.00 0.04 0.00 0.05 35 1 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.03 0.04 0.05 36 1 -0.01 0.03 0.03 -0.00 0.00 0.01 0.04 -0.11 -0.14 37 1 -0.02 -0.03 -0.03 -0.00 -0.00 -0.00 0.04 0.03 0.02 38 1 -0.02 -0.01 -0.05 -0.00 -0.00 0.00 0.02 0.00 -0.02 39 1 -0.12 0.48 0.11 -0.00 0.01 0.00 0.02 -0.08 -0.00 40 1 0.07 -0.27 -0.07 0.00 -0.01 -0.00 -0.00 0.07 0.02 41 1 -0.16 0.73 0.18 -0.00 0.02 0.00 0.05 -0.15 -0.04 42 1 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.02 0.01 43 1 0.03 0.01 -0.03 -0.04 0.03 0.02 0.59 0.16 -0.25 44 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 45 1 0.01 -0.00 -0.01 -0.10 0.58 0.18 0.03 0.12 -0.07 46 1 0.01 0.00 0.01 0.05 -0.31 -0.09 0.10 -0.14 0.06 47 1 -0.01 -0.01 -0.01 -0.10 0.57 0.17 -0.20 0.06 0.02 48 1 -0.01 -0.01 0.01 0.06 -0.31 -0.10 -0.11 -0.20 0.10 61 62 63 A A A Frequencies -- 866.8698 867.7875 878.8792 Red. masses -- 1.7013 1.6082 1.4266 Frc consts -- 0.7532 0.7135 0.6492 IR Inten -- 53.7695 72.9969 22.1646 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -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 -0.01 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 -0.02 -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 -0.01 5 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.02 0.02 6 7 -0.00 0.02 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.02 9 7 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.02 0.08 0.02 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 0.02 -0.08 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 0.04 -0.17 -0.04 0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.01 -0.06 -0.01 0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.12 -0.09 -0.09 22 6 0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 23 6 -0.00 0.00 0.00 -0.03 0.10 0.03 0.00 -0.00 -0.00 24 6 -0.02 0.13 0.04 -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 -0.02 -0.01 -0.02 26 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 -0.10 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.02 -0.10 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.01 0.08 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 0.01 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 33 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 34 1 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 35 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 36 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 37 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 38 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 39 1 0.00 -0.00 0.00 -0.03 0.11 0.02 0.00 -0.00 0.01 40 1 -0.00 0.01 0.00 -0.21 0.87 0.22 0.01 -0.01 -0.00 41 1 0.00 -0.00 -0.00 -0.06 0.26 0.06 0.01 0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.01 0.00 0.67 0.48 0.50 43 1 0.04 -0.07 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.13 0.09 0.10 45 1 -0.04 0.22 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 -0.09 0.55 0.16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 47 1 -0.05 0.23 0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 48 1 -0.12 0.65 0.20 0.00 -0.00 -0.00 0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 902.2986 903.6128 917.1724 Red. masses -- 2.6569 1.4679 5.0828 Frc consts -- 1.2744 0.7062 2.5192 IR Inten -- 34.5701 7.1773 4.2171 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.01 -0.01 2 9 -0.01 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.09 0.04 -0.14 -0.02 -0.01 0.03 0.02 0.01 -0.03 5 7 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 6 7 0.01 0.00 0.03 -0.00 -0.00 -0.01 -0.15 0.02 -0.22 7 7 0.04 0.03 -0.05 0.02 0.01 0.03 0.01 0.00 -0.01 8 7 0.00 0.00 0.01 0.02 0.02 0.02 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 -0.17 -0.02 0.01 0.04 0.00 0.00 -0.02 -0.03 0.00 11 6 0.03 -0.02 -0.00 -0.01 0.00 0.00 0.06 -0.03 -0.02 12 6 -0.09 -0.04 0.19 0.02 0.01 -0.04 -0.03 0.00 0.03 13 6 -0.05 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.02 0.01 14 6 0.02 0.01 0.02 -0.00 -0.00 -0.01 0.05 0.05 0.04 15 6 0.02 -0.03 0.02 -0.00 0.01 -0.01 -0.04 0.00 -0.08 16 6 0.02 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.01 0.00 17 6 0.01 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.00 18 6 0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.17 -0.06 0.09 19 6 0.05 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 20 6 0.03 -0.00 0.02 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 21 6 0.05 0.00 -0.01 0.02 0.02 0.02 0.00 -0.00 -0.00 22 6 -0.05 -0.00 -0.04 0.01 0.00 0.01 0.30 0.01 0.26 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 -0.08 -0.02 0.03 25 6 -0.06 -0.02 -0.03 -0.12 -0.09 -0.09 0.00 0.00 0.00 26 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.04 -0.01 0.07 27 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.03 0.01 -0.06 28 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.10 -0.01 0.07 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.04 -0.12 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 0.08 -0.12 -0.02 -0.02 0.03 0.00 0.07 -0.15 -0.09 33 1 -0.01 -0.02 -0.40 0.00 0.01 0.09 -0.02 0.02 -0.10 34 1 0.37 0.20 0.50 -0.08 -0.04 -0.10 0.08 0.07 0.11 35 1 -0.04 -0.02 -0.04 0.01 0.01 0.01 -0.07 -0.11 -0.13 36 1 -0.04 0.10 0.12 0.01 -0.02 -0.03 -0.08 0.20 0.30 37 1 -0.05 -0.04 -0.03 0.01 0.01 0.01 -0.11 -0.03 0.03 38 1 0.09 0.04 -0.15 -0.03 -0.01 0.03 -0.00 0.01 -0.01 39 1 0.05 -0.01 0.07 -0.01 0.00 -0.02 0.01 -0.01 0.01 40 1 0.09 0.02 0.03 -0.02 -0.01 -0.01 0.02 -0.00 0.01 41 1 0.07 0.04 0.01 -0.02 -0.01 -0.00 -0.01 0.06 0.01 42 1 -0.06 -0.10 -0.11 -0.13 -0.08 -0.09 0.01 -0.01 0.00 43 1 -0.08 -0.00 -0.01 0.02 0.00 0.00 0.55 0.08 0.09 44 1 0.19 0.22 0.22 0.67 0.46 0.48 -0.02 0.00 0.00 45 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.10 0.00 0.08 46 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.03 0.02 -0.07 47 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.15 0.06 0.02 48 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.10 0.07 -0.12 67 68 69 A A A Frequencies -- 962.0424 965.2541 974.5616 Red. masses -- 2.9256 3.8082 5.9678 Frc consts -- 1.5953 2.0905 3.3395 IR Inten -- 5.8042 159.7379 13.4908 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 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.02 0.06 -0.02 0.12 -0.01 0.00 -0.01 3 9 -0.02 -0.00 -0.00 0.13 0.02 0.05 -0.02 -0.00 -0.01 4 8 -0.01 -0.02 0.04 -0.01 -0.01 -0.00 -0.00 -0.02 0.00 5 7 -0.00 -0.06 -0.00 -0.01 0.00 0.02 -0.09 0.00 0.14 6 7 -0.01 0.01 -0.05 -0.00 0.00 -0.01 -0.00 0.00 -0.01 7 7 0.00 0.01 -0.00 0.00 0.02 -0.03 -0.11 0.18 -0.02 8 7 -0.03 0.04 0.00 0.02 -0.02 -0.01 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 -0.09 0.24 0.00 0.00 0.02 0.01 0.02 0.02 -0.00 11 6 0.05 0.09 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 -0.02 -0.04 0.02 13 6 -0.02 -0.06 -0.01 0.09 0.05 -0.06 -0.00 -0.00 0.01 14 6 0.01 -0.14 -0.10 -0.00 -0.01 -0.02 -0.01 -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 0.02 -0.11 0.00 -0.00 0.01 17 6 0.01 -0.05 -0.00 -0.01 -0.03 -0.02 0.00 0.00 0.00 18 6 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 19 6 0.02 -0.01 0.01 -0.10 0.03 -0.23 0.00 -0.01 0.04 20 6 -0.00 0.06 0.00 -0.01 -0.04 0.26 -0.00 0.01 -0.04 21 6 0.02 0.01 -0.03 0.00 -0.01 0.01 -0.05 -0.12 0.18 22 6 0.00 -0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.02 -0.01 0.00 -0.12 -0.02 -0.06 0.02 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 0.02 -0.01 -0.01 0.21 -0.19 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 0.02 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 0.27 0.22 -0.01 0.04 0.02 -0.01 0.08 0.04 33 1 0.06 -0.15 -0.04 -0.02 -0.01 -0.21 -0.02 0.03 -0.02 34 1 0.05 -0.22 -0.06 0.14 -0.02 0.11 0.09 -0.17 0.02 35 1 -0.02 0.10 -0.00 0.00 -0.00 -0.01 0.01 0.03 0.02 36 1 0.02 -0.01 -0.20 0.00 -0.02 -0.03 0.01 -0.03 -0.07 37 1 0.06 -0.22 -0.38 0.01 -0.01 -0.02 0.03 -0.02 -0.05 38 1 0.17 -0.02 -0.29 0.04 -0.00 -0.02 -0.02 -0.01 0.01 39 1 -0.04 0.33 0.12 -0.42 0.13 -0.30 0.05 -0.00 0.04 40 1 0.04 0.04 0.06 -0.34 0.05 -0.44 0.03 -0.01 0.06 41 1 0.11 -0.32 -0.10 0.06 -0.17 0.23 -0.01 0.01 -0.04 42 1 0.01 0.02 -0.04 -0.01 0.02 0.01 -0.39 0.30 0.22 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 -0.05 0.04 0.01 -0.28 0.40 -0.02 45 1 0.02 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 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 0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 980.3294 984.7159 998.6922 Red. masses -- 1.3280 1.4813 1.3584 Frc consts -- 0.7519 0.8463 0.7983 IR Inten -- 0.0124 2.5748 0.1877 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 -0.01 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 -0.02 -0.00 0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 -0.01 -0.07 -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 0.02 0.01 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 0.02 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 0.09 0.02 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.01 -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 0.01 -0.01 -0.00 0.00 0.00 0.00 24 6 0.00 -0.03 -0.01 0.01 0.00 -0.01 -0.00 0.01 0.00 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 -0.01 0.05 0.02 27 6 -0.01 0.04 0.01 0.00 -0.00 0.00 0.02 -0.11 -0.03 28 6 0.02 -0.10 -0.03 -0.01 0.00 -0.01 0.01 -0.05 -0.02 29 6 0.01 -0.04 -0.01 -0.00 -0.00 0.01 -0.02 0.10 0.03 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 -0.10 -0.00 -0.00 -0.00 33 1 0.00 0.00 0.00 0.01 0.00 0.10 -0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.08 0.01 -0.07 0.00 0.00 0.00 35 1 -0.00 0.00 0.00 -0.03 -0.07 -0.05 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 -0.04 0.08 0.18 0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.07 0.04 0.10 0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.04 -0.00 -0.01 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 -0.17 0.71 0.16 -0.00 0.00 0.00 40 1 -0.00 0.00 -0.00 0.00 0.07 0.03 -0.00 0.00 0.00 41 1 0.00 -0.00 -0.00 0.13 -0.46 -0.12 0.00 -0.00 -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 -0.02 -0.01 0.00 0.00 -0.02 -0.01 44 1 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 45 1 0.09 -0.56 -0.17 -0.01 0.00 -0.00 0.05 -0.27 -0.08 46 1 0.05 -0.29 -0.08 -0.00 -0.00 0.01 -0.11 0.63 0.18 47 1 -0.11 0.62 0.19 -0.02 -0.01 -0.00 -0.05 0.28 0.08 48 1 -0.05 0.28 0.08 -0.01 -0.00 0.01 0.10 -0.57 -0.17 73 74 75 A A A Frequencies -- 1007.4795 1021.0346 1029.4893 Red. masses -- 2.5495 2.5046 3.1930 Frc consts -- 1.5247 1.5384 1.9938 IR Inten -- 48.4198 83.6412 5.2324 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 -0.03 0.04 0.03 -0.08 -0.01 0.00 0.00 5 7 0.01 0.04 0.03 0.03 -0.02 -0.02 -0.02 0.00 0.03 6 7 -0.00 0.00 -0.03 0.02 0.02 -0.09 -0.01 0.01 -0.04 7 7 0.05 -0.01 -0.07 -0.09 -0.01 0.13 0.09 0.02 -0.13 8 7 -0.02 0.01 0.02 0.02 0.00 -0.03 -0.02 -0.00 0.03 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 0.06 -0.03 0.02 0.15 0.01 0.07 0.04 11 6 -0.00 0.09 0.02 -0.05 -0.01 0.10 -0.02 -0.04 0.03 12 6 -0.13 -0.04 -0.00 0.00 -0.02 -0.05 0.00 -0.03 -0.02 13 6 0.06 0.08 0.04 0.01 -0.02 0.01 0.03 -0.02 0.00 14 6 -0.07 -0.02 -0.07 -0.03 0.05 -0.10 0.02 0.02 -0.01 15 6 0.04 0.00 0.06 0.06 0.00 0.10 -0.01 0.01 0.01 16 6 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 17 6 0.01 -0.07 -0.01 -0.00 0.02 -0.01 -0.01 0.01 0.01 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.03 0.00 0.00 19 6 -0.04 -0.03 0.06 0.00 0.00 -0.01 -0.02 -0.01 0.02 20 6 -0.04 0.05 -0.08 -0.01 -0.01 -0.00 -0.01 -0.00 -0.02 21 6 -0.01 0.01 0.01 0.05 -0.02 -0.05 -0.06 0.03 0.05 22 6 0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.00 -0.01 0.03 23 6 0.02 0.00 0.01 -0.01 -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 -0.01 25 6 0.01 -0.02 0.02 -0.02 0.04 -0.02 0.02 -0.04 0.01 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.06 -0.03 0.16 27 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 0.03 -0.14 28 6 0.02 0.00 0.01 -0.01 0.00 -0.00 -0.11 0.02 -0.15 29 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.05 -0.04 0.18 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 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 -0.03 0.25 0.09 -0.02 -0.39 -0.09 -0.04 -0.17 -0.07 33 1 -0.11 0.09 -0.34 0.01 -0.10 0.00 0.00 -0.04 -0.04 34 1 0.23 0.07 0.21 -0.07 0.03 -0.07 0.06 -0.18 -0.06 35 1 0.12 0.02 0.10 0.11 -0.40 -0.22 -0.00 -0.13 -0.10 36 1 0.09 -0.29 -0.33 0.02 -0.34 -0.02 -0.02 -0.01 0.10 37 1 0.13 0.14 0.15 -0.05 0.23 0.48 -0.05 0.03 0.10 38 1 -0.10 -0.00 0.16 -0.02 0.03 -0.03 0.04 0.00 -0.08 39 1 -0.09 0.39 0.09 0.01 -0.07 -0.04 0.02 -0.08 -0.02 40 1 -0.05 0.01 0.08 0.01 -0.00 -0.01 -0.01 -0.02 0.02 41 1 -0.01 -0.16 -0.13 -0.07 0.01 0.02 -0.02 0.03 -0.02 42 1 0.03 -0.02 0.01 0.07 -0.03 -0.05 -0.11 0.09 0.07 43 1 0.02 0.00 -0.00 -0.09 -0.04 0.09 -0.09 -0.04 0.10 44 1 -0.06 0.01 0.06 0.11 -0.05 -0.11 -0.11 0.05 0.11 45 1 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.33 -0.01 0.18 46 1 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.07 0.12 -0.38 47 1 0.02 -0.00 0.01 -0.01 -0.00 -0.00 0.02 0.12 -0.36 48 1 0.00 0.01 -0.02 -0.00 0.00 0.01 0.31 -0.00 0.21 76 77 78 A A A Frequencies -- 1031.4051 1055.5435 1065.2642 Red. masses -- 3.1138 3.9621 2.4689 Frc consts -- 1.9516 2.6009 1.6507 IR Inten -- 32.6973 103.7962 20.8510 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 -0.04 5 7 0.04 -0.00 -0.03 0.03 -0.01 0.02 0.00 -0.00 -0.01 6 7 -0.02 -0.01 0.03 -0.03 -0.02 0.05 0.05 -0.03 0.18 7 7 -0.13 -0.02 0.20 -0.06 -0.00 0.08 0.00 0.00 -0.01 8 7 0.03 0.00 -0.05 0.01 0.02 -0.03 -0.00 -0.00 0.00 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 6 0.01 -0.10 -0.06 0.09 0.20 0.06 -0.03 0.04 0.12 11 6 0.04 0.08 -0.03 -0.00 -0.10 -0.02 0.05 -0.03 0.01 12 6 -0.03 0.04 0.04 -0.14 -0.07 -0.01 0.01 -0.02 -0.05 13 6 -0.03 0.03 0.00 0.19 0.01 0.01 0.01 -0.02 0.02 14 6 -0.01 -0.05 0.01 0.05 0.01 0.05 -0.04 0.01 -0.00 15 6 -0.00 -0.01 -0.01 -0.10 0.03 -0.13 -0.01 0.03 -0.11 16 6 0.00 -0.01 0.01 -0.00 0.02 -0.08 -0.00 0.00 0.00 17 6 0.01 -0.02 -0.01 -0.02 0.00 0.05 0.01 0.01 -0.02 18 6 -0.03 -0.00 0.00 0.05 0.00 0.01 -0.10 -0.02 0.01 19 6 0.02 0.01 -0.01 -0.12 -0.05 0.11 0.00 0.00 -0.01 20 6 0.01 0.00 0.02 -0.04 0.02 -0.13 -0.02 -0.00 -0.00 21 6 0.10 -0.04 -0.09 0.09 -0.04 -0.09 -0.02 0.01 0.01 22 6 0.01 0.00 0.00 0.02 0.01 -0.01 -0.01 0.02 -0.08 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.04 0.01 -0.02 -0.12 -0.03 0.05 25 6 -0.03 0.07 -0.02 -0.03 0.04 0.00 0.01 -0.01 -0.00 26 6 0.04 -0.03 0.11 -0.01 0.01 -0.02 0.01 -0.01 0.04 27 6 -0.07 0.02 -0.10 0.01 -0.00 0.02 -0.03 0.00 -0.03 28 6 -0.05 0.02 -0.09 -0.02 -0.00 0.00 0.05 0.01 0.02 29 6 0.04 -0.02 0.09 -0.01 -0.00 0.01 0.03 0.02 -0.05 30 6 0.02 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 0.04 0.32 0.11 -0.02 -0.11 -0.05 0.30 -0.13 0.15 33 1 -0.03 0.07 -0.02 -0.11 0.06 -0.43 0.02 -0.09 0.01 34 1 -0.04 0.26 0.13 0.28 -0.13 0.14 -0.04 -0.04 -0.08 35 1 -0.01 0.20 0.14 -0.08 0.03 -0.04 0.09 0.02 0.10 36 1 0.03 0.06 -0.13 -0.06 0.21 0.23 0.05 -0.15 -0.14 37 1 0.08 -0.08 -0.21 -0.07 -0.10 -0.10 0.07 0.11 0.13 38 1 -0.05 -0.01 0.12 0.13 -0.01 -0.24 0.02 0.02 -0.07 39 1 -0.03 0.12 0.03 -0.05 -0.12 -0.04 0.01 -0.03 -0.03 40 1 0.01 0.02 -0.02 -0.06 -0.06 0.17 -0.00 0.00 -0.02 41 1 0.03 -0.04 0.01 0.09 0.09 -0.17 -0.09 -0.02 0.02 42 1 0.18 -0.14 -0.11 0.19 -0.13 -0.10 -0.04 0.05 0.02 43 1 0.07 0.03 -0.05 -0.04 -0.02 0.04 0.49 0.20 -0.49 44 1 0.17 -0.07 -0.16 0.07 -0.03 -0.08 0.00 -0.01 0.00 45 1 0.26 0.00 0.13 -0.07 -0.00 -0.03 0.21 0.03 0.06 46 1 0.05 0.09 -0.28 -0.03 -0.02 0.08 0.03 0.05 -0.13 47 1 0.05 0.09 -0.24 -0.05 -0.02 0.04 0.09 0.02 -0.03 48 1 0.22 0.01 0.12 -0.05 -0.01 0.01 0.11 0.03 -0.05 79 80 81 A A A Frequencies -- 1096.7083 1106.9121 1119.8341 Red. masses -- 3.0159 2.3813 1.9820 Frc consts -- 2.1372 1.7190 1.4644 IR Inten -- 8.8901 159.6451 5.9561 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 -0.01 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 0.00 -0.00 -0.02 6 7 -0.10 -0.03 0.03 -0.01 -0.01 0.03 -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 0.00 -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 0.02 0.07 11 6 0.03 0.10 0.05 -0.05 0.13 0.11 0.14 -0.04 -0.10 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 -0.02 -0.01 -0.00 -0.01 14 6 0.04 -0.06 -0.03 0.09 -0.05 -0.06 -0.10 0.01 0.05 15 6 -0.12 -0.01 -0.15 -0.04 -0.03 -0.08 -0.02 0.01 0.01 16 6 0.01 -0.02 0.10 -0.02 0.02 -0.11 -0.02 0.01 -0.06 17 6 0.05 0.03 -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 -0.04 -0.02 0.04 -0.01 -0.01 0.01 20 6 -0.04 -0.02 0.04 0.02 0.01 -0.04 0.01 0.01 -0.01 21 6 -0.02 0.01 0.01 -0.04 0.02 0.04 -0.02 0.01 0.02 22 6 0.04 0.00 0.02 0.00 0.00 -0.01 0.04 0.00 0.04 23 6 0.04 0.00 0.02 -0.08 -0.01 -0.03 -0.05 -0.01 -0.02 24 6 0.08 0.03 -0.05 0.01 0.00 -0.01 0.03 0.02 -0.04 25 6 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 26 6 -0.00 0.00 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.01 27 6 0.02 -0.00 0.02 0.00 -0.00 0.00 0.03 0.00 0.01 28 6 -0.04 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.02 -0.01 0.04 -0.00 -0.00 0.00 -0.02 -0.01 0.04 30 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 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 0.19 0.11 0.19 0.02 0.08 0.13 0.30 0.02 0.07 33 1 -0.02 -0.08 -0.04 0.07 -0.16 0.10 0.05 -0.13 0.04 34 1 -0.00 0.03 -0.03 -0.14 0.15 -0.04 -0.09 0.07 -0.04 35 1 -0.05 0.02 -0.06 -0.10 -0.15 -0.26 0.13 0.23 0.34 36 1 -0.03 0.13 0.06 -0.07 0.16 0.20 0.09 -0.18 -0.32 37 1 -0.02 -0.13 -0.17 -0.12 -0.16 -0.14 0.19 0.14 0.06 38 1 -0.04 0.01 0.02 -0.09 0.01 0.15 0.07 0.01 -0.10 39 1 0.10 0.05 -0.02 -0.06 0.01 0.01 -0.00 -0.02 0.00 40 1 -0.19 0.03 -0.30 0.35 -0.01 0.39 0.24 0.00 0.23 41 1 -0.54 -0.18 0.19 0.40 0.14 -0.17 0.18 0.06 -0.07 42 1 -0.04 0.05 0.02 -0.10 0.09 0.04 -0.06 0.05 0.03 43 1 -0.21 -0.09 0.23 0.03 0.03 -0.03 -0.25 -0.13 0.27 44 1 0.02 -0.01 -0.01 0.01 -0.01 -0.00 0.03 -0.02 -0.02 45 1 -0.13 -0.01 -0.03 -0.00 0.00 -0.00 -0.16 -0.03 -0.00 46 1 -0.03 -0.04 0.11 -0.02 -0.01 0.03 0.06 0.02 -0.02 47 1 -0.05 -0.01 0.00 -0.02 -0.01 0.01 0.06 0.03 -0.08 48 1 -0.08 -0.03 0.04 0.00 -0.00 0.00 -0.15 -0.03 0.03 82 83 84 A A A Frequencies -- 1139.0552 1147.1395 1159.6177 Red. masses -- 1.4210 1.5289 2.3781 Frc consts -- 1.0862 1.1854 1.8841 IR Inten -- 8.0993 48.6406 11.8477 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 -0.03 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 -0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.08 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 -0.02 -0.02 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.02 -0.06 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 -0.01 -0.03 0.03 0.01 0.03 0.07 -0.02 0.12 12 6 0.00 -0.00 -0.00 0.02 0.01 0.00 -0.03 0.04 0.02 13 6 -0.01 -0.00 0.00 0.04 0.02 -0.03 -0.11 -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 0.06 -0.00 0.06 -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 -0.02 -0.02 0.06 0.04 0.01 -0.02 20 6 -0.00 -0.00 -0.00 0.06 0.01 0.01 0.03 -0.00 0.04 21 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.08 -0.00 -0.10 22 6 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 6 -0.02 -0.00 -0.00 0.08 0.01 0.03 -0.03 -0.00 -0.02 24 6 0.05 -0.00 0.04 0.02 0.01 -0.01 0.03 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 -0.00 0.09 26 6 0.04 0.03 -0.06 0.01 0.00 -0.01 0.00 0.00 -0.00 27 6 -0.07 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 28 6 -0.08 -0.01 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 29 6 0.05 0.02 -0.04 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 0.03 0.02 -0.01 0.14 -0.03 0.10 0.22 -0.06 0.22 33 1 0.01 -0.02 -0.00 0.03 -0.07 0.03 -0.10 0.36 0.04 34 1 -0.01 0.01 -0.00 -0.04 0.07 0.01 0.11 -0.28 -0.06 35 1 0.02 0.06 0.07 0.04 -0.05 -0.00 0.12 -0.21 -0.08 36 1 0.02 -0.02 -0.06 0.01 -0.08 -0.05 0.02 -0.21 -0.05 37 1 0.04 0.02 -0.00 0.02 0.05 0.07 0.01 0.15 0.24 38 1 0.01 0.00 -0.03 0.01 0.00 0.03 -0.07 -0.01 0.10 39 1 0.04 0.00 0.03 -0.44 -0.05 -0.32 0.06 0.02 0.06 40 1 0.08 0.00 0.06 -0.44 -0.03 -0.31 0.25 0.02 0.16 41 1 -0.02 -0.01 0.00 0.50 0.16 -0.12 0.15 0.04 -0.00 42 1 -0.01 0.01 0.01 -0.05 0.05 0.01 0.02 0.08 -0.11 43 1 0.03 0.01 -0.03 -0.03 -0.01 0.04 -0.02 -0.02 0.04 44 1 0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.30 0.16 0.26 45 1 0.36 0.07 -0.04 0.02 0.00 -0.01 -0.03 -0.00 -0.01 46 1 -0.37 -0.18 0.41 -0.05 -0.03 0.07 -0.03 -0.02 0.06 47 1 -0.30 -0.14 0.28 -0.03 -0.01 0.02 -0.01 -0.00 -0.01 48 1 0.51 0.09 -0.01 0.05 0.01 0.01 0.00 -0.00 0.01 85 86 87 A A A Frequencies -- 1162.9578 1187.1641 1199.2491 Red. masses -- 1.8112 2.3232 1.4289 Frc consts -- 1.4433 1.9291 1.2108 IR Inten -- 84.1388 29.4817 26.0736 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 -0.01 0.01 0.01 -0.03 0.00 -0.00 0.00 5 7 0.05 -0.04 -0.03 0.01 0.01 0.03 -0.00 -0.00 0.00 6 7 0.02 0.01 -0.02 0.03 0.01 -0.02 -0.02 -0.00 0.00 7 7 -0.00 -0.03 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.07 -0.03 -0.06 0.00 0.01 -0.01 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.02 10 6 -0.02 -0.01 0.03 0.11 0.02 0.17 -0.01 -0.00 -0.01 11 6 -0.02 0.00 -0.05 -0.06 0.01 -0.08 0.01 0.00 0.01 12 6 -0.01 0.03 -0.02 -0.04 -0.03 -0.06 0.00 0.00 0.00 13 6 0.05 0.01 0.01 -0.15 -0.05 0.01 0.01 0.00 -0.00 14 6 0.01 -0.01 0.03 0.02 -0.03 0.05 -0.00 0.00 -0.00 15 6 0.02 -0.00 0.03 0.01 0.00 0.04 -0.01 -0.00 -0.01 16 6 0.01 0.00 -0.01 -0.02 -0.02 0.07 0.00 0.00 -0.00 17 6 0.01 0.00 0.01 -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 0.04 0.01 -0.01 19 6 -0.02 -0.01 0.01 0.06 0.02 -0.02 -0.00 -0.00 0.00 20 6 -0.02 -0.00 -0.02 0.06 0.00 0.04 -0.00 -0.00 -0.00 21 6 0.01 0.07 -0.08 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 -0.01 23 6 0.01 0.00 0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 24 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.02 25 6 -0.07 -0.05 0.15 -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 0.04 -0.00 0.03 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 -0.01 -0.01 0.04 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -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 -0.08 0.02 -0.08 -0.19 0.01 -0.20 0.03 -0.00 0.02 33 1 0.02 -0.12 -0.02 -0.09 0.19 -0.02 0.00 -0.00 0.00 34 1 -0.09 0.21 0.01 0.10 -0.15 -0.05 -0.00 -0.00 -0.00 35 1 -0.04 0.08 0.04 -0.09 0.16 0.06 0.01 -0.01 -0.00 36 1 -0.00 0.08 0.01 -0.01 0.17 0.04 0.00 -0.01 -0.00 37 1 0.00 -0.05 -0.09 0.00 -0.11 -0.16 0.00 0.01 0.01 38 1 0.03 0.01 -0.03 0.02 0.01 -0.01 -0.00 -0.00 0.00 39 1 0.01 -0.00 0.01 -0.31 -0.03 -0.31 0.01 0.00 0.01 40 1 -0.09 -0.01 -0.06 0.28 0.02 0.17 -0.01 -0.00 -0.01 41 1 -0.11 -0.03 0.01 0.52 0.15 -0.09 -0.02 -0.01 0.00 42 1 -0.38 0.59 -0.06 0.04 -0.02 -0.02 0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.03 0.01 -0.04 -0.13 -0.05 0.11 44 1 -0.37 0.13 0.37 -0.05 0.02 0.05 0.00 0.00 -0.00 45 1 0.01 0.00 0.00 0.04 0.00 0.01 0.37 0.04 0.07 46 1 0.01 0.01 -0.02 0.04 0.03 -0.07 0.12 0.10 -0.26 47 1 0.00 -0.00 0.00 -0.02 -0.01 0.04 -0.34 -0.21 0.52 48 1 0.00 0.00 -0.00 -0.05 -0.00 -0.01 -0.50 -0.06 -0.08 88 89 90 A A A Frequencies -- 1219.3919 1225.2644 1235.6665 Red. masses -- 2.2271 1.8365 1.9142 Frc consts -- 1.9511 1.6244 1.7220 IR Inten -- 40.6734 46.3895 1.1854 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 -0.02 -0.07 -0.01 0.03 -0.02 6 7 0.03 0.00 0.02 0.00 -0.00 0.01 -0.02 0.00 -0.02 7 7 0.01 -0.01 -0.01 -0.04 0.04 0.01 0.01 -0.03 0.01 8 7 0.00 0.02 -0.02 -0.01 -0.05 0.07 0.01 0.01 -0.03 9 7 -0.06 -0.02 0.03 -0.02 -0.01 0.01 -0.05 -0.02 0.02 10 6 -0.03 -0.02 0.02 0.11 0.05 -0.06 -0.01 -0.00 0.01 11 6 -0.03 0.02 -0.01 0.01 -0.05 0.04 0.02 0.00 -0.01 12 6 0.01 0.01 -0.01 -0.04 -0.02 0.02 0.01 -0.02 0.00 13 6 0.02 0.00 0.01 -0.07 -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 -0.00 0.00 15 6 0.02 0.00 -0.01 -0.01 0.01 -0.03 -0.00 -0.00 0.02 16 6 0.01 0.00 -0.01 -0.03 -0.02 0.03 0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 18 6 -0.00 0.01 -0.06 0.01 0.00 0.00 -0.02 -0.02 0.06 19 6 -0.01 -0.00 0.00 0.03 0.01 -0.01 -0.00 -0.00 0.00 20 6 -0.01 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 0.02 -0.01 -0.01 -0.03 0.03 0.01 -0.01 0.00 0.02 22 6 0.08 0.03 -0.05 0.01 0.00 -0.01 -0.08 -0.03 0.06 23 6 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.00 0.00 24 6 -0.12 -0.03 0.02 -0.01 -0.00 -0.00 0.13 0.04 -0.05 25 6 -0.01 0.01 0.00 0.03 -0.02 -0.01 -0.01 0.00 0.01 26 6 -0.06 -0.03 0.06 -0.02 -0.01 0.02 -0.04 -0.02 0.04 27 6 -0.09 -0.03 0.03 -0.03 -0.01 0.00 -0.02 0.00 -0.03 28 6 0.08 0.02 -0.02 0.02 0.01 -0.01 -0.00 0.01 -0.03 29 6 0.08 0.02 -0.04 0.02 0.01 -0.00 0.01 -0.01 0.04 30 6 0.15 0.05 -0.08 0.07 0.02 -0.03 0.15 0.04 -0.06 31 6 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.02 -0.01 0.01 32 1 0.04 -0.06 -0.00 -0.09 0.14 0.07 -0.02 0.00 -0.04 33 1 -0.02 0.08 0.05 0.01 -0.15 -0.13 0.02 -0.03 0.00 34 1 0.00 -0.13 -0.07 0.03 0.32 0.20 -0.01 0.01 -0.00 35 1 -0.03 0.03 -0.01 0.04 -0.11 -0.07 0.01 0.02 0.03 36 1 -0.00 0.04 0.01 -0.01 -0.07 0.05 0.00 -0.01 -0.03 37 1 -0.01 -0.04 -0.04 -0.02 0.06 0.11 0.02 0.01 -0.01 38 1 -0.04 0.00 0.07 0.10 -0.00 -0.16 0.00 0.00 -0.00 39 1 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 40 1 -0.05 -0.00 -0.03 0.15 0.01 0.09 -0.01 -0.00 -0.01 41 1 -0.02 -0.00 -0.00 0.06 0.01 0.01 -0.00 -0.00 -0.00 42 1 0.11 -0.14 -0.02 -0.35 0.45 0.04 0.10 -0.15 0.01 43 1 -0.43 -0.17 0.36 -0.03 -0.01 0.02 0.48 0.18 -0.39 44 1 -0.09 0.06 0.06 0.33 -0.23 -0.22 -0.14 0.09 0.10 45 1 -0.30 -0.07 0.05 -0.17 -0.03 0.01 -0.48 -0.08 0.00 46 1 -0.30 -0.14 0.31 -0.11 -0.05 0.12 -0.22 -0.11 0.25 47 1 0.19 0.08 -0.16 0.05 0.02 -0.05 -0.03 -0.01 0.01 48 1 0.26 0.06 -0.03 0.02 0.01 -0.01 -0.26 -0.05 0.01 91 92 93 A A A Frequencies -- 1239.9099 1248.8280 1274.3884 Red. masses -- 2.4595 4.1967 1.7831 Frc consts -- 2.2278 3.8563 1.7062 IR Inten -- 10.9931 115.5082 33.5631 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 0.02 -0.09 0.01 -0.00 0.02 3 9 0.01 0.00 0.00 0.09 0.02 0.02 -0.06 -0.01 -0.00 4 8 -0.02 -0.00 0.01 0.00 -0.00 0.02 0.00 0.00 -0.00 5 7 -0.01 0.14 -0.14 -0.01 -0.03 0.03 -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 0.07 0.00 0.02 -0.02 0.00 0.00 -0.00 8 7 0.05 0.01 -0.08 -0.01 0.00 0.01 -0.00 0.00 -0.00 9 7 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.05 0.05 -0.04 -0.08 -0.01 -0.11 -0.02 -0.01 -0.02 11 6 0.00 -0.04 0.03 -0.00 0.01 0.02 0.00 -0.00 0.00 12 6 0.03 -0.11 0.03 0.00 0.03 0.01 0.00 0.01 0.00 13 6 -0.02 -0.01 0.01 0.17 -0.00 0.17 0.03 -0.00 0.04 14 6 0.01 0.02 -0.02 -0.01 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 -0.02 0.04 0.01 -0.06 0.27 -0.12 -0.02 -0.04 17 6 0.01 0.01 -0.01 0.14 0.06 -0.10 -0.01 -0.01 0.05 18 6 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.00 0.00 -0.01 20 6 -0.00 -0.00 0.01 -0.08 -0.00 -0.06 0.04 0.01 0.01 21 6 -0.09 0.03 0.09 0.02 -0.01 -0.01 0.00 -0.00 -0.00 22 6 0.02 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.02 -0.00 -0.02 -0.22 -0.03 -0.08 0.18 0.06 -0.07 24 6 -0.04 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.02 0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 26 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -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 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.03 -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 0.13 0.08 0.05 -0.07 0.01 0.00 0.01 0.01 33 1 0.08 -0.24 -0.11 0.01 -0.01 0.05 0.01 -0.03 -0.01 34 1 -0.01 0.28 0.18 -0.03 0.01 -0.01 -0.02 -0.02 -0.02 35 1 0.03 -0.09 -0.06 0.01 -0.02 -0.00 0.00 -0.01 -0.00 36 1 -0.01 -0.05 0.04 0.00 -0.02 -0.01 0.00 -0.01 -0.00 37 1 -0.02 0.04 0.07 0.01 0.01 0.02 -0.00 0.00 0.00 38 1 0.07 0.00 -0.12 0.01 0.00 0.06 0.02 0.01 0.02 39 1 -0.05 0.00 -0.07 -0.41 0.03 -0.62 -0.55 -0.05 -0.43 40 1 0.11 0.01 0.08 0.25 -0.01 0.27 0.37 0.01 0.30 41 1 0.02 0.00 0.00 -0.03 0.02 -0.10 -0.42 -0.14 0.16 42 1 0.23 -0.40 0.07 -0.02 0.04 -0.01 0.01 -0.01 -0.00 43 1 -0.13 -0.05 0.10 0.02 0.01 -0.01 0.00 0.00 0.00 44 1 -0.42 0.26 0.30 0.05 -0.03 -0.05 -0.01 0.01 0.00 45 1 0.10 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 46 1 0.04 0.02 -0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.01 47 1 0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 48 1 0.07 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1297.3388 1310.2710 1322.9090 Red. masses -- 4.5829 3.0032 2.5854 Frc consts -- 4.5446 3.0378 2.6659 IR Inten -- 13.4968 58.7845 5.3405 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 0.00 0.01 0.00 5 7 -0.00 -0.01 0.01 -0.04 0.15 -0.07 -0.01 -0.06 0.07 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 -0.04 -0.00 0.04 -0.04 8 7 -0.00 0.01 0.00 0.10 -0.01 -0.13 0.01 0.06 -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 -0.03 -0.02 -0.01 -0.03 -0.02 0.01 11 6 0.04 0.01 0.01 -0.00 0.03 0.01 0.01 -0.10 -0.02 12 6 0.00 0.01 -0.00 0.03 -0.07 0.04 0.00 0.03 -0.03 13 6 0.00 0.00 0.00 0.01 -0.00 0.01 -0.02 -0.04 0.17 14 6 -0.02 -0.00 -0.00 -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 0.00 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 0.01 -0.09 18 6 0.25 0.01 0.20 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.06 0.00 -0.08 20 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.09 0.03 -0.05 21 6 0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.01 -0.05 0.03 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 -0.09 0.30 0.00 -0.00 0.01 0.00 -0.00 0.00 25 6 0.00 0.01 -0.01 -0.04 -0.17 0.21 -0.02 -0.02 0.04 26 6 -0.13 -0.01 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.02 0.02 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.07 0.04 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.08 0.01 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.08 -0.02 0.11 0.00 -0.00 0.01 0.00 -0.00 0.01 31 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.01 -0.00 -0.03 0.07 -0.13 -0.02 -0.23 0.70 0.25 33 1 0.01 -0.04 -0.01 -0.04 0.23 0.03 0.03 -0.15 0.03 34 1 -0.03 0.02 -0.01 0.10 -0.34 -0.04 -0.10 0.24 0.02 35 1 0.04 0.01 0.05 -0.01 0.02 0.01 0.04 -0.12 -0.10 36 1 -0.00 -0.02 -0.02 0.00 0.01 -0.03 -0.02 -0.06 0.13 37 1 0.03 0.02 0.01 0.01 -0.01 -0.02 -0.08 0.04 0.10 38 1 0.00 0.00 -0.00 0.00 -0.00 0.01 0.13 0.02 -0.18 39 1 -0.01 0.00 -0.01 -0.02 -0.00 -0.02 -0.03 0.00 -0.06 40 1 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.01 0.00 41 1 -0.01 -0.00 0.00 -0.03 -0.01 0.00 -0.07 -0.01 0.00 42 1 0.01 -0.02 -0.00 0.05 -0.10 0.02 0.08 -0.15 0.03 43 1 0.02 0.04 -0.18 -0.00 0.00 -0.00 0.00 -0.01 0.00 44 1 -0.03 0.02 0.01 0.52 -0.56 -0.15 0.05 -0.06 -0.00 45 1 -0.45 -0.05 -0.08 -0.01 -0.00 -0.00 0.02 0.00 0.00 46 1 0.25 0.18 -0.47 0.01 0.00 -0.01 -0.01 -0.00 0.01 47 1 0.06 0.03 -0.07 -0.00 -0.00 -0.00 0.00 0.00 -0.01 48 1 0.29 0.07 -0.06 0.00 0.00 -0.00 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1325.5985 1328.7128 1345.2166 Red. masses -- 2.9290 3.7955 1.7217 Frc consts -- 3.0324 3.9481 1.8356 IR Inten -- 10.1283 25.4371 9.3870 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 0.01 0.13 -0.11 -0.01 0.05 -0.01 6 7 0.05 0.00 0.03 -0.01 -0.00 0.00 0.02 0.00 0.01 7 7 0.00 -0.01 0.00 0.00 -0.07 0.07 -0.01 -0.01 0.02 8 7 -0.00 -0.01 0.01 -0.01 -0.13 0.14 0.00 -0.05 0.05 9 7 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 0.00 -0.04 -0.00 -0.06 -0.07 -0.02 0.06 11 6 -0.01 -0.00 -0.00 -0.00 0.04 0.02 -0.01 -0.08 -0.05 12 6 -0.00 -0.01 0.00 0.00 -0.06 0.05 0.02 -0.04 -0.01 13 6 0.00 0.00 -0.01 -0.02 -0.05 0.19 0.03 0.01 -0.05 14 6 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.03 0.04 -0.02 15 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.02 16 6 -0.00 -0.00 0.00 0.10 0.04 -0.08 -0.03 -0.01 0.02 17 6 0.00 0.00 0.00 -0.08 0.00 -0.09 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 0.00 -0.00 0.00 -0.09 0.00 -0.09 0.03 -0.00 0.04 20 6 -0.00 -0.00 0.00 0.12 0.04 -0.06 -0.05 -0.01 0.01 21 6 -0.00 0.01 -0.00 -0.01 0.10 -0.07 0.01 0.04 -0.05 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 -0.00 -0.01 -0.03 0.13 0.00 0.01 -0.04 24 6 0.06 -0.01 0.06 0.00 -0.00 0.00 0.05 -0.00 0.04 25 6 0.00 0.00 -0.01 0.04 0.03 -0.08 0.03 -0.01 -0.02 26 6 -0.12 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.08 0.05 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.01 28 6 0.02 0.03 -0.10 -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 -0.03 -0.01 0.01 30 6 0.12 -0.05 0.25 -0.00 0.00 -0.01 -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 0.04 0.01 0.05 0.10 -0.27 -0.09 -0.04 0.62 0.35 33 1 -0.01 0.04 0.01 -0.11 0.50 0.01 -0.10 0.38 0.15 34 1 0.02 -0.02 0.00 0.15 -0.46 -0.05 0.07 -0.19 -0.05 35 1 -0.01 -0.01 -0.02 -0.01 0.02 0.03 0.00 -0.10 -0.11 36 1 0.00 0.01 0.01 0.01 -0.01 -0.06 -0.01 -0.03 0.12 37 1 -0.01 -0.00 0.00 0.02 -0.02 -0.05 -0.09 0.01 0.07 38 1 -0.01 -0.00 0.01 -0.04 -0.00 0.05 0.02 0.00 -0.03 39 1 0.00 -0.00 0.00 -0.06 0.00 -0.07 -0.02 -0.01 -0.02 40 1 -0.00 -0.00 -0.00 0.06 0.00 0.04 -0.07 -0.00 -0.05 41 1 0.00 0.00 -0.00 -0.15 -0.04 0.03 0.04 0.01 -0.02 42 1 -0.01 0.02 -0.00 -0.14 0.28 -0.08 -0.00 0.06 -0.06 43 1 -0.11 -0.05 0.15 0.00 0.00 -0.00 -0.01 -0.02 0.03 44 1 -0.01 0.01 0.00 -0.08 0.11 0.01 -0.03 0.02 0.02 45 1 0.43 0.07 0.02 -0.02 -0.00 -0.00 -0.19 -0.03 -0.02 46 1 -0.24 -0.13 0.32 0.01 0.01 -0.01 0.07 0.04 -0.11 47 1 0.16 0.12 -0.32 -0.01 -0.01 0.01 -0.12 -0.07 0.17 48 1 -0.51 -0.07 -0.07 0.02 0.00 0.00 0.17 0.02 0.03 100 101 102 A A A Frequencies -- 1349.8478 1366.9164 1387.2021 Red. masses -- 2.1039 1.7646 1.7762 Frc consts -- 2.2586 1.9425 2.0138 IR Inten -- 1.4939 12.5621 45.3066 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 0.01 0.01 -0.02 0.02 0.02 5 7 -0.01 0.03 -0.00 0.06 -0.01 -0.02 -0.02 -0.03 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 0.00 0.01 0.05 -0.06 -0.01 -0.06 0.08 -0.00 8 7 0.00 -0.03 0.03 -0.02 0.08 -0.05 0.01 -0.04 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 -0.01 -0.00 -0.03 -0.02 11 6 0.01 -0.03 -0.02 -0.01 0.02 0.00 0.02 0.03 0.04 12 6 0.01 -0.02 -0.01 0.00 -0.09 -0.05 0.02 -0.07 -0.06 13 6 0.02 0.01 -0.02 0.01 -0.00 -0.01 0.00 0.01 -0.01 14 6 0.01 0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.02 -0.01 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 0.15 0.01 0.10 0.01 0.00 0.00 -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 0.02 -0.03 0.01 -0.11 0.10 -0.01 0.08 -0.06 22 6 -0.04 -0.00 -0.03 -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 -0.01 -0.07 0.08 0.01 0.09 -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 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.09 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.01 -0.01 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 -0.10 0.30 0.09 0.09 -0.10 0.02 -0.10 -0.19 -0.20 33 1 -0.04 0.17 0.07 -0.21 0.70 0.31 -0.10 0.26 0.32 34 1 0.02 -0.10 -0.03 0.03 0.35 0.15 0.02 0.49 0.18 35 1 0.02 -0.04 -0.03 -0.02 0.00 -0.01 0.02 0.07 0.07 36 1 -0.01 -0.03 0.04 0.01 -0.00 -0.02 -0.03 0.04 -0.00 37 1 -0.03 0.01 0.03 -0.01 -0.02 -0.02 0.04 0.02 0.04 38 1 0.02 0.00 -0.03 0.07 0.01 -0.13 0.24 0.02 -0.40 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 -0.03 -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 -0.03 -0.01 0.01 42 1 0.01 0.02 -0.03 -0.22 0.18 0.13 0.22 -0.21 -0.09 43 1 0.08 0.05 -0.13 0.00 0.00 -0.01 -0.01 -0.00 0.01 44 1 -0.02 0.01 0.02 0.10 -0.02 -0.11 -0.16 0.07 0.16 45 1 0.42 0.06 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.15 -0.09 0.22 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.30 0.18 -0.40 0.01 0.00 -0.01 -0.01 -0.00 0.01 48 1 -0.40 -0.05 -0.07 -0.01 -0.00 -0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1398.0212 1404.7479 1424.5553 Red. masses -- 1.3504 1.3392 1.4103 Frc consts -- 1.5551 1.5570 1.6862 IR Inten -- 14.2166 13.0481 163.4957 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 -0.01 3 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 0.01 0.00 -0.01 -0.00 0.01 0.03 -0.05 -0.03 5 7 0.01 0.01 -0.02 -0.00 -0.01 0.01 -0.03 0.01 0.02 6 7 0.03 0.01 0.00 -0.02 -0.00 -0.01 0.01 0.00 -0.00 7 7 0.01 -0.03 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.01 8 7 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 9 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.03 -0.03 0.01 0.04 0.02 -0.02 -0.02 0.11 0.00 11 6 0.07 -0.00 0.05 -0.09 0.00 -0.06 0.04 -0.02 0.00 12 6 0.00 0.02 0.02 -0.01 -0.00 -0.00 0.01 -0.06 -0.03 13 6 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 14 6 -0.02 -0.07 -0.09 0.04 -0.05 -0.06 -0.01 -0.01 -0.02 15 6 -0.04 0.00 -0.03 0.04 -0.01 0.05 -0.02 -0.00 -0.00 16 6 -0.01 -0.00 -0.01 0.02 0.00 0.01 0.03 0.00 0.03 17 6 0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.03 -0.01 0.00 18 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.00 19 6 0.02 0.00 0.01 -0.02 -0.00 -0.01 -0.04 -0.01 -0.01 20 6 -0.02 -0.00 -0.00 0.03 0.01 0.00 0.04 0.01 0.01 21 6 0.00 -0.02 0.01 -0.00 0.01 -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 -0.01 -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 0.02 0.00 0.01 -0.01 -0.00 0.00 -0.01 0.01 26 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 28 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 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 -0.41 0.10 -0.29 0.55 -0.10 0.41 -0.15 0.09 -0.09 33 1 0.01 0.03 -0.04 0.01 -0.04 -0.01 -0.03 0.02 0.15 34 1 -0.01 -0.17 -0.07 0.00 0.07 0.03 0.04 0.31 0.14 35 1 0.15 0.37 0.29 -0.02 0.36 0.11 0.08 0.04 0.09 36 1 -0.21 0.22 0.30 -0.15 0.23 0.27 -0.06 0.05 0.09 37 1 0.08 0.16 0.42 -0.09 0.07 0.39 0.07 0.04 0.05 38 1 0.07 0.01 -0.11 0.00 0.00 -0.01 -0.44 -0.06 0.72 39 1 -0.01 0.00 -0.02 0.01 -0.01 0.03 0.02 -0.02 0.05 40 1 -0.03 0.00 -0.03 0.03 -0.00 0.05 0.04 -0.01 0.07 41 1 0.03 0.01 -0.02 -0.05 -0.02 0.03 -0.09 -0.03 0.05 42 1 -0.06 0.06 0.02 0.02 -0.03 -0.01 0.03 -0.00 -0.03 43 1 -0.01 -0.00 0.01 0.01 0.01 -0.02 0.00 -0.00 -0.00 44 1 0.03 -0.01 -0.04 -0.02 0.01 0.02 0.03 -0.03 -0.01 45 1 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 47 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 -0.00 48 1 0.02 0.00 0.00 -0.02 -0.00 -0.01 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1437.4984 1440.2753 1478.1161 Red. masses -- 3.0244 3.4626 1.9601 Frc consts -- 3.6821 4.2319 2.5232 IR Inten -- 16.5177 28.4373 37.9705 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 0.02 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.01 -0.01 -0.00 5 7 -0.00 -0.00 0.00 0.02 -0.00 -0.02 0.14 -0.11 -0.08 6 7 0.04 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.05 0.04 0.03 8 7 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.03 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.07 0.06 -0.02 0.01 -0.01 11 6 0.00 -0.00 0.01 0.02 -0.00 0.01 0.00 -0.01 -0.00 12 6 -0.00 -0.00 -0.00 -0.01 0.04 0.00 -0.08 0.07 -0.02 13 6 -0.00 -0.00 0.01 0.00 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 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 16 6 -0.01 -0.00 -0.01 0.19 0.01 0.15 -0.01 0.00 -0.01 17 6 0.01 0.00 -0.00 -0.14 -0.04 0.03 0.01 0.00 0.00 18 6 -0.11 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 -0.00 -0.17 -0.04 0.01 0.01 0.00 -0.00 20 6 -0.01 -0.00 -0.00 0.18 0.03 0.05 -0.01 -0.00 -0.01 21 6 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.09 0.05 0.07 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 0.01 -0.04 0.03 -0.17 0.00 -0.00 0.01 24 6 0.09 -0.01 0.08 0.01 -0.00 0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.03 -0.03 -0.01 26 6 0.17 0.06 -0.08 0.01 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.16 -0.04 0.05 -0.01 -0.00 0.00 0.00 0.00 0.00 28 6 -0.17 -0.04 0.04 -0.01 -0.00 0.00 0.00 -0.00 0.00 29 6 0.15 0.05 -0.08 0.01 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.04 -0.02 0.11 0.00 -0.00 0.01 -0.00 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 -0.03 -0.00 -0.03 -0.16 0.11 -0.06 -0.00 0.03 0.01 33 1 -0.00 -0.00 0.01 0.01 -0.06 0.03 -0.11 -0.06 0.48 34 1 0.00 0.01 0.01 0.10 -0.29 -0.09 0.67 -0.32 0.16 35 1 0.01 -0.00 0.00 -0.00 -0.06 -0.03 0.07 -0.01 0.05 36 1 -0.00 0.00 -0.00 0.03 -0.05 -0.04 -0.03 -0.03 0.07 37 1 0.01 0.00 -0.00 -0.01 -0.02 -0.06 0.00 -0.00 -0.03 38 1 -0.01 -0.00 0.02 0.19 0.02 -0.32 -0.09 -0.01 0.14 39 1 -0.00 0.00 -0.01 0.07 -0.03 0.23 -0.02 0.00 -0.02 40 1 -0.01 0.00 -0.02 0.14 -0.05 0.31 -0.01 0.00 -0.02 41 1 0.02 0.01 -0.01 -0.44 -0.17 0.26 0.01 0.01 -0.02 42 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.06 -0.16 0.08 43 1 -0.11 -0.04 0.08 -0.01 -0.00 0.01 0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.10 0.06 0.08 45 1 -0.49 -0.04 -0.15 -0.03 -0.00 -0.01 0.00 0.00 0.00 46 1 0.10 0.12 -0.35 0.00 0.01 -0.02 0.00 -0.00 0.00 47 1 0.07 0.12 -0.36 0.00 0.01 -0.02 0.00 0.00 -0.00 48 1 -0.46 -0.04 -0.16 -0.02 -0.00 -0.01 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1485.7311 1486.4765 1492.2967 Red. masses -- 1.1241 1.3891 1.1505 Frc consts -- 1.4619 1.8084 1.5095 IR Inten -- 5.5023 16.2433 14.2498 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 -0.01 0.01 0.01 -0.00 0.01 0.00 5 7 0.04 -0.03 -0.01 -0.08 0.07 0.02 -0.03 0.02 0.01 6 7 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.01 7 7 -0.02 0.02 0.01 0.05 -0.05 -0.01 0.01 -0.01 -0.00 8 7 -0.00 0.01 -0.01 0.01 -0.03 0.02 0.00 -0.01 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 -0.02 -0.01 0.01 -0.01 0.00 11 6 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 -0.03 0.02 -0.02 12 6 0.00 -0.00 0.02 -0.01 0.01 -0.05 0.00 0.00 -0.01 13 6 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.03 -0.03 0.01 -0.01 -0.02 0.02 -0.03 0.03 -0.02 15 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 16 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 18 6 0.01 0.01 -0.02 0.00 0.00 -0.00 0.02 0.01 -0.04 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 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.02 0.01 0.02 0.04 -0.01 -0.04 0.01 -0.01 -0.01 22 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.03 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 -0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.02 -0.02 -0.01 -0.05 0.05 0.02 -0.01 0.01 0.01 26 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 27 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.02 28 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 29 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 30 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 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 0.04 0.09 0.01 0.01 0.03 0.12 -0.05 0.07 33 1 -0.01 0.17 -0.18 0.02 -0.41 0.47 0.01 -0.09 0.07 34 1 -0.17 -0.03 -0.07 0.46 0.03 0.17 0.06 0.02 0.02 35 1 0.03 -0.35 -0.12 -0.15 -0.10 -0.16 0.55 -0.26 0.30 36 1 -0.07 0.55 -0.14 0.03 0.31 -0.21 -0.19 -0.13 0.46 37 1 0.59 0.25 0.01 0.23 0.13 0.12 0.19 -0.03 -0.41 38 1 -0.01 -0.00 0.02 0.07 0.01 -0.13 0.05 0.01 -0.08 39 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 41 1 -0.01 -0.00 0.00 0.02 0.01 -0.01 0.01 0.00 -0.00 42 1 0.01 -0.03 0.02 -0.01 0.07 -0.05 -0.01 0.03 -0.02 43 1 0.03 0.01 -0.01 0.01 0.00 -0.00 0.05 0.01 -0.01 44 1 -0.05 0.03 0.04 0.12 -0.06 -0.11 0.03 -0.02 -0.03 45 1 0.02 0.00 -0.00 0.01 0.00 0.00 0.03 0.01 -0.00 46 1 0.02 0.01 -0.02 0.00 0.00 -0.01 0.03 0.02 -0.05 47 1 0.02 0.01 -0.02 0.00 0.00 -0.00 0.03 0.02 -0.04 48 1 0.02 0.01 -0.00 0.01 0.00 -0.00 0.05 0.01 -0.01 112 113 114 A A A Frequencies -- 1496.0349 1512.5638 1536.1682 Red. masses -- 3.1240 2.9910 3.5372 Frc consts -- 4.1194 4.0317 4.9180 IR Inten -- 1.8053 175.5946 123.6059 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 -0.03 -0.01 -0.01 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 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.07 -0.12 0.04 6 7 -0.04 -0.01 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 -0.00 -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 0.09 -0.14 0.01 9 7 0.02 0.01 -0.01 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 -0.04 -0.00 -0.01 -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 -0.01 13 6 -0.00 -0.00 0.00 0.17 0.04 0.01 -0.00 -0.00 -0.00 14 6 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.11 0.03 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.09 -0.05 0.12 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.11 0.01 -0.14 -0.00 0.00 -0.00 18 6 -0.13 -0.08 0.23 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.10 0.01 -0.14 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.10 -0.05 0.10 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.15 0.24 -0.03 22 6 0.07 0.06 -0.19 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.18 0.03 0.05 -0.00 0.00 -0.00 24 6 -0.01 0.00 -0.01 -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 -0.19 0.16 0.09 26 6 0.06 0.00 0.03 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 -0.00 28 6 0.03 0.02 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.06 -0.01 0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.10 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.04 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.00 0.00 33 1 0.00 -0.02 0.01 -0.01 0.04 0.01 -0.02 0.20 -0.14 34 1 0.01 0.01 0.00 -0.00 -0.02 -0.01 -0.22 0.12 -0.05 35 1 0.26 -0.18 0.12 -0.01 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.12 0.11 0.19 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 1 0.24 0.06 -0.15 -0.01 -0.01 0.00 -0.00 0.00 0.00 38 1 0.01 0.00 -0.01 -0.00 -0.00 -0.03 0.02 0.01 -0.04 39 1 -0.01 -0.00 -0.01 0.48 0.03 0.37 0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.38 0.03 0.26 -0.00 -0.00 0.00 41 1 -0.00 -0.00 -0.00 0.47 0.13 -0.06 0.00 -0.00 0.00 42 1 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.37 -0.43 -0.08 43 1 -0.31 -0.08 0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 44 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.41 -0.22 -0.33 45 1 -0.20 -0.05 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.23 -0.13 0.32 -0.00 -0.00 0.01 -0.01 -0.00 0.01 47 1 -0.20 -0.11 0.26 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.31 -0.07 0.05 -0.01 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1543.0271 1550.0549 1589.9312 Red. masses -- 7.3702 3.1840 6.7057 Frc consts -- 10.3390 4.5073 9.9874 IR Inten -- 35.4446 48.6190 0.2670 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 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.33 -0.11 0.17 -0.01 -0.00 0.00 -0.07 -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 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.01 10 6 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.08 -0.03 0.00 -0.01 -0.00 -0.00 -0.01 -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 0.01 -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 0.51 0.14 -0.15 0.05 0.01 -0.01 0.11 0.03 -0.04 16 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.02 0.04 -0.14 -0.14 -0.06 0.15 -0.00 0.03 -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 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.05 -0.04 0.12 0.04 0.03 -0.11 -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 -0.03 0.01 -0.05 0.18 0.06 -0.08 0.15 -0.07 0.34 25 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.07 0.01 0.02 -0.12 -0.01 -0.05 -0.16 0.02 -0.16 27 6 -0.00 -0.02 0.07 -0.01 -0.03 0.09 -0.00 0.07 -0.23 28 6 -0.03 0.01 -0.06 -0.05 -0.05 0.13 -0.02 -0.08 0.24 29 6 -0.09 0.00 -0.06 -0.13 -0.02 -0.03 0.17 -0.01 0.14 30 6 0.08 -0.02 0.10 0.13 0.05 -0.08 -0.13 0.06 -0.28 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.02 32 1 -0.45 0.01 -0.28 -0.03 -0.00 -0.02 -0.10 0.00 -0.06 33 1 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 34 1 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.10 -0.03 0.06 0.01 -0.00 0.01 0.01 -0.00 0.01 36 1 -0.08 0.12 0.12 -0.01 0.01 0.02 -0.01 0.01 0.02 37 1 0.12 0.04 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 38 1 -0.03 -0.01 0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 40 1 0.01 0.00 0.01 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 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.07 0.00 0.04 -0.20 -0.05 0.06 0.03 -0.00 0.06 44 1 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.17 -0.03 0.00 0.50 0.09 -0.01 0.28 0.09 -0.14 46 1 0.11 0.05 -0.09 0.24 0.11 -0.24 -0.28 -0.09 0.13 47 1 -0.06 -0.00 -0.03 0.27 0.14 -0.31 0.31 0.12 -0.20 48 1 0.17 0.04 -0.04 0.41 0.07 0.02 -0.28 -0.08 0.11 118 119 120 A A A Frequencies -- 1626.9425 1640.8951 1647.2510 Red. masses -- 8.1775 5.6435 7.5665 Frc consts -- 12.7530 8.9528 12.0966 IR Inten -- 92.6228 209.8767 148.5758 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 -0.00 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 0.09 -0.33 0.00 0.00 -0.00 -0.24 -0.06 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 0.19 -0.00 -0.00 0.00 0.38 0.10 -0.03 17 6 0.13 -0.03 0.26 -0.00 -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 0.00 0.00 0.00 -0.30 -0.04 -0.12 20 6 0.10 0.08 -0.23 0.00 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 -0.13 0.46 -0.00 -0.00 0.00 0.20 0.05 -0.02 24 6 0.00 0.00 -0.00 -0.18 -0.05 0.06 -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 0.30 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.09 -0.16 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.09 0.16 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.28 -0.06 0.04 -0.00 -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 -0.01 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.03 -0.02 0.00 -0.00 0.00 0.01 -0.01 -0.03 34 1 -0.03 -0.04 -0.03 0.00 -0.00 0.00 -0.03 -0.01 -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 0.01 -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 0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.02 39 1 -0.35 -0.05 -0.16 0.00 -0.00 0.00 -0.19 0.03 -0.31 40 1 0.31 0.07 0.02 -0.00 0.00 -0.00 0.17 -0.04 0.32 41 1 -0.24 -0.01 -0.17 -0.00 -0.00 0.00 0.32 0.11 -0.16 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 0.01 0.00 -0.02 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 -0.03 -0.11 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.10 -0.11 0.32 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.12 0.12 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.37 0.03 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2312.8753 3047.3170 3085.8698 Red. masses -- 12.6810 1.0356 1.0834 Frc consts -- 39.9675 5.6660 6.0787 IR Inten -- 362.6335 33.3782 4.3193 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 0.01 -0.00 0.01 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 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 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 0.22 -0.31 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.56 -0.40 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.14 -0.03 -0.02 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.03 -0.08 35 1 0.00 0.00 -0.00 -0.26 -0.18 0.32 0.08 0.06 -0.10 36 1 -0.00 0.00 0.00 0.55 0.09 0.22 0.02 -0.00 0.01 37 1 0.00 -0.00 -0.00 -0.25 0.57 -0.21 -0.03 0.05 -0.02 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 -- 3088.9073 3110.1484 3136.6095 Red. masses -- 1.0638 1.1023 1.1016 Frc consts -- 5.9802 6.2821 6.3853 IR Inten -- 23.7718 39.3001 18.8731 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 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -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 -0.09 -0.07 0.11 -0.03 -0.02 0.03 -0.09 -0.06 0.11 33 1 0.86 0.18 0.11 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.18 -0.16 0.37 -0.00 -0.00 0.00 0.01 0.00 -0.01 35 1 0.02 0.01 -0.02 -0.07 -0.02 0.06 -0.51 -0.33 0.63 36 1 -0.00 -0.00 0.00 0.64 0.13 0.25 -0.34 -0.05 -0.15 37 1 -0.01 0.01 -0.00 0.26 -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 -0.00 -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 0.00 127 128 129 A A A Frequencies -- 3158.2812 3190.0407 3194.3855 Red. masses -- 1.1029 1.0885 1.0904 Frc consts -- 6.4817 6.5262 6.5556 IR Inten -- 0.9127 6.8191 3.8706 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 -0.06 -0.00 -0.00 0.01 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 -0.01 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 -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 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.42 -0.09 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.34 -0.32 0.76 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.00 0.01 -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 0.00 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 -0.03 -0.23 0.74 0.00 0.02 -0.07 46 1 -0.00 0.00 -0.00 -0.03 0.00 -0.02 -0.27 0.01 -0.19 47 1 0.00 -0.00 0.00 -0.51 0.01 -0.35 0.08 -0.00 0.05 48 1 -0.00 -0.00 0.00 -0.00 -0.03 0.10 -0.05 -0.27 0.89 130 131 132 A A A Frequencies -- 3203.2803 3204.2356 3214.5863 Red. masses -- 1.0901 1.0955 1.0935 Frc consts -- 6.5903 6.6268 6.6579 IR Inten -- 0.9194 7.4158 0.9467 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 -0.02 -0.01 0.03 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 -0.02 0.01 -0.07 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 -0.05 0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.07 0.00 -0.05 28 6 -0.00 0.00 -0.00 -0.06 0.00 -0.04 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 0.28 0.14 -0.32 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.02 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.30 -0.13 0.83 -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 -0.03 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 -0.03 -0.18 0.59 0.00 0.01 -0.03 46 1 0.00 0.00 0.00 0.06 -0.00 0.04 0.77 -0.02 0.53 47 1 0.00 -0.00 0.00 0.64 -0.02 0.44 -0.04 0.00 -0.03 48 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.10 0.31 133 134 135 A A A Frequencies -- 3216.4050 3217.4555 3251.6896 Red. masses -- 1.0935 1.0935 1.0973 Frc consts -- 6.6654 6.6698 6.8357 IR Inten -- 2.6144 2.8557 1.6916 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 0.02 0.01 -0.03 0.04 0.02 -0.05 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 0.05 0.02 -0.05 -0.03 -0.01 0.03 -0.00 0.00 -0.00 20 6 -0.01 0.00 -0.02 -0.01 0.00 -0.03 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.02 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 0.06 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 -0.00 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 -0.01 0.00 39 1 -0.27 -0.14 0.31 -0.49 -0.25 0.56 -0.00 -0.00 0.00 40 1 -0.53 -0.28 0.62 0.31 0.16 -0.36 -0.00 -0.00 0.00 41 1 0.09 -0.04 0.24 0.13 -0.05 0.34 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.09 0.08 -0.20 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 0.70 -0.67 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 -- 3256.1769 3260.3711 3591.3467 Red. masses -- 1.0951 1.1014 1.0679 Frc consts -- 6.8410 6.8979 8.1149 IR Inten -- 4.6036 3.5864 542.7675 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 -0.08 -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 -0.02 0.02 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 -0.16 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 -0.37 -0.34 0.83 -0.00 0.00 0.00 43 1 0.63 -0.04 0.77 -0.00 0.00 -0.00 -0.00 -0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.17 -0.16 0.00 0.00 -0.00 45 1 -0.00 -0.02 0.07 -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 0.01 -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 -- 6681.68449******************** X 0.99973 0.01837 -0.01439 Y -0.01310 0.95205 0.30566 Z 0.01932 -0.30539 0.95203 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01296 0.00296 0.00281 Rotational constants (GHZ): 0.27010 0.06159 0.05865 1 imaginary frequencies ignored. Zero-point vibrational energy 933903.4 (Joules/Mol) 223.20827 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.81 34.35 51.87 58.32 68.37 (Kelvin) 80.10 94.34 103.13 136.04 173.59 199.94 205.46 231.37 262.56 282.89 308.39 321.41 339.31 340.08 395.55 403.96 408.50 429.01 452.85 482.04 507.98 550.55 569.22 584.53 586.86 636.98 672.82 692.30 742.89 757.64 772.96 813.52 819.82 830.86 834.03 872.37 881.01 896.09 920.09 947.02 949.94 981.22 991.49 1014.47 1052.41 1057.46 1068.46 1090.93 1109.10 1113.46 1118.36 1202.23 1216.29 1229.00 1247.23 1248.55 1264.51 1298.21 1300.10 1319.61 1384.16 1388.79 1402.18 1410.48 1416.79 1436.90 1449.54 1469.04 1481.21 1483.96 1518.69 1532.68 1577.92 1592.60 1611.19 1638.85 1650.48 1668.43 1673.24 1708.06 1725.45 1754.43 1762.88 1777.85 1783.95 1796.78 1833.56 1866.58 1885.19 1903.37 1907.24 1911.72 1935.47 1942.13 1966.69 1995.87 2011.44 2021.12 2049.62 2068.24 2072.23 2126.68 2137.64 2138.71 2147.08 2152.46 2176.24 2210.20 2220.07 2230.18 2287.56 2340.81 2360.88 2370.03 3327.71 4384.41 4439.88 4444.25 4474.81 4512.88 4544.06 4589.76 4596.01 4608.81 4610.18 4625.07 4627.69 4629.20 4678.46 4684.91 4690.95 5167.15 Zero-point correction= 0.355705 (Hartree/Particle) Thermal correction to Energy= 0.381427 Thermal correction to Enthalpy= 0.382372 Thermal correction to Gibbs Free Energy= 0.297403 Sum of electronic and zero-point Energies= -1795.469681 Sum of electronic and thermal Energies= -1795.443959 Sum of electronic and thermal Enthalpies= -1795.443014 Sum of electronic and thermal Free Energies= -1795.527983 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.349 100.230 178.832 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.041 Vibrational 237.572 94.268 97.676 Vibration 1 0.593 1.987 7.587 Vibration 2 0.593 1.985 6.283 Vibration 3 0.594 1.982 5.465 Vibration 4 0.594 1.981 5.233 Vibration 5 0.595 1.979 4.918 Vibration 6 0.596 1.975 4.605 Vibration 7 0.597 1.971 4.282 Vibration 8 0.598 1.968 4.107 Vibration 9 0.603 1.953 3.564 Vibration 10 0.609 1.932 3.090 Vibration 11 0.615 1.914 2.818 Vibration 12 0.616 1.910 2.766 Vibration 13 0.622 1.890 2.540 Vibration 14 0.630 1.864 2.303 Vibration 15 0.636 1.845 2.165 Vibration 16 0.644 1.819 2.006 Vibration 17 0.649 1.805 1.931 Vibration 18 0.655 1.786 1.834 Vibration 19 0.655 1.785 1.830 Vibration 20 0.677 1.720 1.565 Vibration 21 0.680 1.709 1.529 Vibration 22 0.682 1.703 1.510 Vibration 23 0.691 1.677 1.427 Vibration 24 0.702 1.646 1.337 Vibration 25 0.716 1.606 1.236 Vibration 26 0.729 1.569 1.153 Vibration 27 0.752 1.507 1.029 Vibration 28 0.762 1.480 0.979 Vibration 29 0.771 1.457 0.940 Vibration 30 0.772 1.453 0.934 Vibration 31 0.802 1.377 0.818 Vibration 32 0.825 1.322 0.744 Vibration 33 0.837 1.292 0.707 Vibration 34 0.871 1.214 0.619 Vibration 35 0.882 1.191 0.595 Vibration 36 0.892 1.168 0.571 Vibration 37 0.921 1.106 0.513 Vibration 38 0.926 1.097 0.505 Vibration 39 0.934 1.080 0.490 Vibration 40 0.936 1.075 0.486 Vibration 41 0.965 1.018 0.439 Vibration 42 0.972 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.160114-136 -136.795570 -314.983441 Total V=0 0.656505D+27 26.817238 61.748973 Vib (Bot) 0.160432-152 -152.794708 -351.822817 Vib (Bot) 1 0.167335D+02 1.223586 2.817411 Vib (Bot) 2 0.867583D+01 0.938311 2.160541 Vib (Bot) 3 0.574087D+01 0.758977 1.747610 Vib (Bot) 4 0.510395D+01 0.707906 1.630015 Vib (Bot) 5 0.435106D+01 0.638595 1.470420 Vib (Bot) 6 0.371114D+01 0.569508 1.311340 Vib (Bot) 7 0.314708D+01 0.497908 1.146474 Vib (Bot) 8 0.287660D+01 0.458879 1.056608 Vib (Bot) 9 0.217268D+01 0.336995 0.775961 Vib (Bot) 10 0.169353D+01 0.228794 0.526817 Vib (Bot) 11 0.146361D+01 0.165426 0.380907 Vib (Bot) 12 0.142281D+01 0.153147 0.352634 Vib (Bot) 13 0.125683D+01 0.099277 0.228595 Vib (Bot) 14 0.109966D+01 0.041259 0.095003 Vib (Bot) 15 0.101542D+01 0.006645 0.015302 Vib (Bot) 16 0.924995D+00 -0.033861 -0.077967 Vib (Bot) 17 0.884176D+00 -0.053461 -0.123099 Vib (Bot) 18 0.833006D+00 -0.079352 -0.182714 Vib (Bot) 19 0.830928D+00 -0.080437 -0.185212 Vib (Bot) 20 0.701203D+00 -0.154156 -0.354957 Vib (Bot) 21 0.684498D+00 -0.164628 -0.379069 Vib (Bot) 22 0.675761D+00 -0.170207 -0.391916 Vib (Bot) 23 0.638442D+00 -0.194878 -0.448724 Vib (Bot) 24 0.599109D+00 -0.222494 -0.512312 Vib (Bot) 25 0.555951D+00 -0.254963 -0.587074 Vib (Bot) 26 0.521530D+00 -0.282720 -0.650988 Vib (Bot) 27 0.471625D+00 -0.326403 -0.751570 Vib (Bot) 28 0.451950D+00 -0.344909 -0.794183 Vib (Bot) 29 0.436697D+00 -0.359819 -0.828515 Vib (Bot) 30 0.434433D+00 -0.362077 -0.833713 Vib (Bot) 31 0.389625D+00 -0.409353 -0.942570 Vib (Bot) 32 0.361413D+00 -0.441997 -1.017735 Vib (Bot) 33 0.347229D+00 -0.459384 -1.057770 Vib (Bot) 34 0.313661D+00 -0.503540 -1.159443 Vib (Bot) 35 0.304676D+00 -0.516162 -1.188507 Vib (Bot) 36 0.295679D+00 -0.529179 -1.218481 Vib (Bot) 37 0.273423D+00 -0.563166 -1.296737 Vib (Bot) 38 0.270155D+00 -0.568387 -1.308760 Vib (Bot) 39 0.264543D+00 -0.577504 -1.329752 Vib (Bot) 40 0.262958D+00 -0.580114 -1.335761 Vib (Bot) 41 0.244665D+00 -0.611428 -1.407864 Vib (Bot) 42 0.240754D+00 -0.618426 -1.423979 Vib (V=0) 0.657810D+11 10.818101 24.909597 Vib (V=0) 1 0.172409D+02 1.236561 2.847287 Vib (V=0) 2 0.919023D+01 0.963326 2.218141 Vib (V=0) 3 0.626260D+01 0.796755 1.834595 Vib (V=0) 4 0.562838D+01 0.750383 1.727822 Vib (V=0) 5 0.487970D+01 0.688393 1.585083 Vib (V=0) 6 0.424467D+01 0.627844 1.445665 Vib (V=0) 7 0.368655D+01 0.566620 1.304691 Vib (V=0) 8 0.341973D+01 0.533992 1.229561 Vib (V=0) 9 0.272947D+01 0.436078 1.004107 Vib (V=0) 10 0.226580D+01 0.355222 0.817929 Vib (V=0) 11 0.204666D+01 0.311046 0.716209 Vib (V=0) 12 0.200811D+01 0.302787 0.697193 Vib (V=0) 13 0.185264D+01 0.267790 0.616610 Vib (V=0) 14 0.170800D+01 0.232487 0.535321 Vib (V=0) 15 0.163185D+01 0.212679 0.489712 Vib (V=0) 16 0.155148D+01 0.190747 0.439211 Vib (V=0) 17 0.151576D+01 0.180630 0.415917 Vib (V=0) 18 0.147154D+01 0.167773 0.386313 Vib (V=0) 19 0.146976D+01 0.167247 0.385102 Vib (V=0) 20 0.136121D+01 0.133926 0.308375 Vib (V=0) 21 0.134767D+01 0.129582 0.298374 Vib (V=0) 22 0.134063D+01 0.127308 0.293137 Vib (V=0) 23 0.131093D+01 0.117580 0.270737 Vib (V=0) 24 0.128034D+01 0.107326 0.247126 Vib (V=0) 25 0.124772D+01 0.096116 0.221316 Vib (V=0) 26 0.122249D+01 0.087246 0.200891 Vib (V=0) 27 0.118734D+01 0.074574 0.171712 Vib (V=0) 28 0.117399D+01 0.069663 0.160406 Vib (V=0) 29 0.116386D+01 0.065899 0.151739 Vib (V=0) 30 0.116237D+01 0.065344 0.150460 Vib (V=0) 31 0.113388D+01 0.054568 0.125648 Vib (V=0) 32 0.111694D+01 0.048031 0.110596 Vib (V=0) 33 0.110874D+01 0.044831 0.103227 Vib (V=0) 34 0.109024D+01 0.037522 0.086398 Vib (V=0) 35 0.108551D+01 0.035636 0.082054 Vib (V=0) 36 0.108088D+01 0.033779 0.077779 Vib (V=0) 37 0.106988D+01 0.029334 0.067544 Vib (V=0) 38 0.106832D+01 0.028700 0.066084 Vib (V=0) 39 0.106567D+01 0.027623 0.063604 Vib (V=0) 40 0.106493D+01 0.027321 0.062910 Vib (V=0) 41 0.105665D+01 0.023932 0.055105 Vib (V=0) 42 0.105494D+01 0.023229 0.053487 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.277840D+08 7.443794 17.139970 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000071707 0.000002792 -0.000092941 2 9 -0.000020976 0.000003965 -0.000034847 3 9 -0.000050708 -0.000010478 -0.000004831 4 8 0.000072470 0.000026341 -0.000034135 5 7 0.000004380 -0.000049353 0.000078777 6 7 0.000021509 0.000003476 0.000037611 7 7 0.000069761 -0.000014442 -0.000060306 8 7 0.000073654 -0.000055160 -0.000039211 9 7 -0.000091543 -0.000027632 0.000037884 10 6 -0.000018084 0.000008958 0.000097592 11 6 -0.000003513 -0.000016703 -0.000052067 12 6 0.000000621 0.000051919 -0.000016353 13 6 -0.000046487 0.000008207 -0.000166779 14 6 0.000014244 -0.000042808 -0.000053561 15 6 0.000033367 -0.000017457 0.000129978 16 6 -0.000047527 -0.000036492 0.000122641 17 6 0.000011502 -0.000002788 0.000023606 18 6 -0.000098256 -0.000018561 -0.000043685 19 6 0.000022818 -0.000011771 0.000050188 20 6 -0.000081978 -0.000030533 0.000027757 21 6 -0.000042827 0.000018263 -0.000027066 22 6 0.000060906 0.000006319 0.000051450 23 6 0.000124962 0.000053188 -0.000070840 24 6 0.000073152 0.000008503 0.000003318 25 6 -0.000092955 0.000045809 0.000090840 26 6 0.000037690 0.000018004 -0.000018279 27 6 -0.000007953 0.000029784 -0.000101291 28 6 -0.000072991 -0.000029485 0.000036187 29 6 0.000004591 -0.000021901 0.000069646 30 6 -0.000024194 0.000008906 -0.000042487 31 6 0.000103454 0.000034578 -0.000039449 32 1 0.000012958 -0.000001581 0.000013186 33 1 0.000005557 -0.000017971 -0.000028110 34 1 0.000006673 0.000016454 0.000001189 35 1 -0.000004482 0.000011858 0.000018082 36 1 0.000006830 0.000004107 0.000001539 37 1 -0.000014245 0.000010332 0.000002252 38 1 -0.000012941 0.000007870 -0.000002949 39 1 0.000026017 0.000009838 0.000027479 40 1 -0.000006544 -0.000000638 -0.000005881 41 1 -0.000011391 -0.000000778 0.000002201 42 1 -0.000009480 0.000021516 0.000011482 43 1 0.000024571 -0.000004653 -0.000018191 44 1 0.000001147 -0.000001144 0.000002117 45 1 -0.000006767 -0.000002577 0.000017856 46 1 0.000009373 -0.000006906 0.000017155 47 1 0.000018645 0.000000935 0.000005606 48 1 -0.000003298 0.000009890 -0.000024359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166779 RMS 0.000044453 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103307 RMS 0.000022448 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 --- -0.00036 0.00229 0.00298 0.00336 0.00478 Eigenvalues --- 0.00567 0.00883 0.00977 0.01445 0.01476 Eigenvalues --- 0.01511 0.01654 0.01665 0.01729 0.01781 Eigenvalues --- 0.01807 0.01940 0.02146 0.02273 0.02298 Eigenvalues --- 0.02335 0.02356 0.02409 0.02443 0.02479 Eigenvalues --- 0.02610 0.02756 0.02868 0.02869 0.03349 Eigenvalues --- 0.03654 0.03705 0.03771 0.04185 0.04342 Eigenvalues --- 0.04473 0.04545 0.04719 0.04896 0.05190 Eigenvalues --- 0.05344 0.05785 0.06133 0.06615 0.07241 Eigenvalues --- 0.07472 0.08175 0.08235 0.08473 0.09505 Eigenvalues --- 0.10052 0.10679 0.10954 0.11157 0.11612 Eigenvalues --- 0.11734 0.11823 0.11928 0.12008 0.12356 Eigenvalues --- 0.12694 0.13479 0.14264 0.14680 0.15745 Eigenvalues --- 0.16188 0.17122 0.17243 0.17607 0.17851 Eigenvalues --- 0.18060 0.18244 0.18838 0.19195 0.19349 Eigenvalues --- 0.19497 0.19763 0.20280 0.20481 0.20621 Eigenvalues --- 0.21768 0.22423 0.22729 0.22997 0.23979 Eigenvalues --- 0.25180 0.25942 0.26057 0.26455 0.27788 Eigenvalues --- 0.28169 0.29100 0.29218 0.30631 0.31222 Eigenvalues --- 0.32903 0.33559 0.33642 0.33859 0.34082 Eigenvalues --- 0.34214 0.34815 0.34849 0.35174 0.35580 Eigenvalues --- 0.35860 0.35948 0.36163 0.36278 0.36344 Eigenvalues --- 0.36577 0.36887 0.36957 0.36978 0.37204 Eigenvalues --- 0.37252 0.37569 0.38292 0.40373 0.41392 Eigenvalues --- 0.41472 0.42257 0.42666 0.43692 0.44997 Eigenvalues --- 0.45049 0.45822 0.46141 0.46836 0.47440 Eigenvalues --- 0.48074 0.48629 0.50568 0.51582 0.51789 Eigenvalues --- 0.55665 0.59300 1.20806 Eigenvalue 1 is -3.62D-04 should be greater than 0.000000 Eigenvector: D92 D91 D90 D89 D102 1 -0.51036 -0.50684 -0.48285 -0.47933 -0.05724 D104 D86 D4 D111 D101 1 -0.05378 -0.05366 0.04252 0.04151 -0.02792 Angle between quadratic step and forces= 84.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02007878 RMS(Int)= 0.00019355 Iteration 2 RMS(Cart)= 0.00032336 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33077 -0.00008 0.00000 -0.00058 -0.00058 3.33019 R2 3.25278 0.00007 0.00000 0.00019 0.00019 3.25297 R3 2.57917 -0.00004 0.00000 -0.00020 -0.00020 2.57897 R4 2.56433 0.00005 0.00000 0.00021 0.00021 2.56453 R5 2.68154 0.00007 0.00000 0.00031 0.00031 2.68185 R6 1.84171 0.00001 0.00000 -0.00001 -0.00001 1.84170 R7 2.57220 0.00005 0.00000 0.00020 0.00020 2.57239 R8 2.75900 -0.00003 0.00000 -0.00021 -0.00021 2.75879 R9 2.54200 0.00002 0.00000 0.00002 0.00002 2.54202 R10 2.45195 -0.00001 0.00000 0.00001 0.00001 2.45196 R11 2.61414 -0.00006 0.00000 -0.00017 -0.00017 2.61397 R12 2.50156 0.00005 0.00000 0.00015 0.00015 2.50171 R13 2.50659 -0.00005 0.00000 -0.00009 -0.00009 2.50650 R14 2.56670 -0.00008 0.00000 -0.00025 -0.00025 2.56644 R15 2.18660 -0.00010 0.00000 -0.00008 -0.00008 2.18652 R16 2.97138 0.00004 0.00000 0.00011 0.00011 2.97149 R17 2.93635 0.00001 0.00000 0.00001 0.00001 2.93636 R18 2.91726 0.00009 0.00000 0.00022 0.00022 2.91749 R19 2.90845 0.00003 0.00000 0.00009 0.00009 2.90854 R20 2.85794 0.00003 0.00000 0.00012 0.00012 2.85806 R21 2.06198 0.00000 0.00000 0.00002 0.00002 2.06200 R22 2.06022 -0.00000 0.00000 -0.00003 -0.00003 2.06019 R23 2.05524 -0.00001 0.00000 -0.00001 -0.00001 2.05523 R24 2.63723 0.00010 0.00000 0.00030 0.00030 2.63753 R25 2.64420 -0.00004 0.00000 -0.00021 -0.00021 2.64399 R26 2.05833 -0.00001 0.00000 -0.00006 -0.00006 2.05827 R27 2.06242 -0.00001 0.00000 -0.00002 -0.00002 2.06240 R28 2.06348 -0.00001 0.00000 -0.00004 -0.00004 2.06344 R29 2.61756 -0.00003 0.00000 -0.00012 -0.00012 2.61744 R30 2.63237 0.00003 0.00000 0.00015 0.00015 2.63252 R31 2.04320 0.00000 0.00000 0.00001 0.00001 2.04321 R32 2.59421 0.00002 0.00000 0.00014 0.00014 2.59435 R33 2.78531 0.00005 0.00000 0.00032 0.00032 2.78563 R34 2.61645 0.00004 0.00000 0.00014 0.00014 2.61659 R35 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61507 -0.00007 0.00000 -0.00025 -0.00025 2.61483 R37 2.04515 0.00000 0.00000 -0.00000 -0.00000 2.04515 R38 2.03883 0.00000 0.00000 0.00000 0.00000 2.03884 R39 2.03737 0.00000 0.00000 -0.00010 -0.00010 2.03727 R40 2.65646 -0.00001 0.00000 0.00010 0.00010 2.65656 R41 2.65449 0.00005 0.00000 0.00015 0.00015 2.65464 R42 2.03957 0.00000 0.00000 0.00001 0.00001 2.03957 R43 2.61844 -0.00006 0.00000 -0.00017 -0.00017 2.61827 R44 2.04569 0.00002 0.00000 0.00004 0.00004 2.04573 R45 2.62145 -0.00003 0.00000 -0.00004 -0.00004 2.62140 R46 2.04363 -0.00002 0.00000 -0.00010 -0.00010 2.04354 R47 2.65409 0.00003 0.00000 0.00010 0.00010 2.65419 R48 2.04598 0.00002 0.00000 0.00004 0.00004 2.04601 R49 2.65099 -0.00002 0.00000 -0.00012 -0.00012 2.65087 R50 2.04624 0.00002 0.00000 0.00007 0.00007 2.04631 R51 2.69834 0.00001 0.00000 0.00001 0.00001 2.69836 A1 1.55909 -0.00000 0.00000 0.00004 0.00004 1.55913 A2 1.88872 -0.00001 0.00000 -0.00007 -0.00007 1.88865 A3 2.10583 -0.00002 0.00000 -0.00017 -0.00017 2.10567 A4 1.90580 -0.00001 0.00000 -0.00000 -0.00000 1.90580 A5 2.27154 0.00003 0.00000 0.00017 0.00017 2.27172 A6 1.96536 0.00002 0.00000 0.00011 0.00011 1.96547 A7 1.79821 -0.00004 0.00000 -0.00013 -0.00013 1.79807 A8 1.79866 0.00004 0.00000 0.00012 0.00012 1.79877 A9 1.87134 -0.00000 0.00000 -0.00017 -0.00017 1.87117 A10 1.90253 -0.00003 0.00000 -0.00037 -0.00037 1.90215 A11 1.92514 0.00001 0.00000 0.00006 0.00006 1.92520 A12 1.92183 0.00002 0.00000 0.00019 0.00019 1.92202 A13 1.90858 -0.00002 0.00000 -0.00001 -0.00001 1.90857 A14 1.93344 0.00002 0.00000 0.00028 0.00028 1.93373 A15 1.94985 0.00000 0.00000 0.00007 0.00007 1.94992 A16 1.98273 0.00000 0.00000 -0.00008 -0.00008 1.98265 A17 1.85326 0.00000 0.00000 -0.00000 -0.00000 1.85325 A18 1.92271 -0.00000 0.00000 0.00005 0.00005 1.92277 A19 1.88721 0.00001 0.00000 0.00013 0.00013 1.88734 A20 1.86222 -0.00001 0.00000 -0.00017 -0.00017 1.86205 A21 1.96104 0.00001 0.00000 -0.00000 -0.00000 1.96104 A22 1.88613 0.00001 0.00000 0.00007 0.00007 1.88620 A23 1.87172 -0.00002 0.00000 0.00001 0.00001 1.87173 A24 1.89773 -0.00003 0.00000 -0.00045 -0.00045 1.89728 A25 1.94474 0.00001 0.00000 0.00027 0.00027 1.94501 A26 1.90085 0.00001 0.00000 0.00010 0.00010 1.90095 A27 2.15153 -0.00002 0.00000 -0.00032 -0.00032 2.15121 A28 2.10919 0.00001 0.00000 0.00012 0.00012 2.10931 A29 2.02243 0.00002 0.00000 0.00020 0.00020 2.02263 A30 1.93471 -0.00002 0.00000 -0.00014 -0.00014 1.93457 A31 1.93256 0.00000 0.00000 -0.00004 -0.00004 1.93252 A32 1.91374 -0.00001 0.00000 -0.00007 -0.00007 1.91366 A33 1.89912 0.00001 0.00000 0.00007 0.00007 1.89918 A34 1.89487 0.00002 0.00000 0.00018 0.00018 1.89504 A35 1.88782 0.00000 0.00000 0.00003 0.00003 1.88784 A36 1.97696 0.00001 0.00000 0.00006 0.00006 1.97702 A37 2.10043 0.00004 0.00000 0.00024 0.00024 2.10067 A38 2.20512 -0.00005 0.00000 -0.00028 -0.00028 2.20484 A39 2.08505 0.00003 0.00000 0.00005 0.00005 2.08510 A40 2.03250 0.00000 0.00000 0.00015 0.00015 2.03265 A41 2.16564 -0.00003 0.00000 -0.00020 -0.00020 2.16544 A42 2.13613 -0.00000 0.00000 -0.00005 -0.00005 2.13608 A43 2.06514 -0.00004 0.00000 -0.00028 -0.00028 2.06487 A44 2.08188 0.00004 0.00000 0.00033 0.00033 2.08221 A45 1.99616 0.00000 0.00000 -0.00015 -0.00014 1.99602 A46 2.08290 0.00001 0.00000 -0.00007 -0.00007 2.08283 A47 2.20413 -0.00002 0.00000 0.00022 0.00022 2.20434 A48 2.04286 -0.00001 0.00000 -0.00007 -0.00007 2.04279 A49 2.11269 0.00001 0.00000 0.00019 0.00019 2.11288 A50 2.12764 -0.00000 0.00000 -0.00012 -0.00012 2.12752 A51 2.06390 -0.00001 0.00000 -0.00014 -0.00014 2.06376 A52 2.11843 0.00002 0.00000 0.00015 0.00015 2.11859 A53 2.10085 -0.00000 0.00000 -0.00002 -0.00002 2.10083 A54 1.92585 -0.00001 0.00000 -0.00003 -0.00003 1.92582 A55 2.14686 0.00003 0.00000 0.00022 0.00022 2.14708 A56 2.21047 -0.00002 0.00000 -0.00019 -0.00019 2.21027 A57 1.92715 -0.00004 0.00000 -0.00008 -0.00008 1.92707 A58 2.10138 0.00005 0.00000 -0.00017 -0.00017 2.10121 A59 2.25465 -0.00001 0.00000 0.00025 0.00025 2.25490 A60 2.06570 -0.00003 0.00000 -0.00022 -0.00022 2.06548 A61 2.08206 -0.00001 0.00000 -0.00004 -0.00004 2.08203 A62 2.13542 0.00004 0.00000 0.00025 0.00025 2.13568 A63 2.12157 -0.00004 0.00000 0.00020 0.00020 2.12177 A64 2.09427 0.00002 0.00000 -0.00011 -0.00011 2.09417 A65 2.06734 0.00002 0.00000 -0.00009 -0.00009 2.06724 A66 1.99625 0.00001 0.00000 0.00005 0.00005 1.99630 A67 2.12716 -0.00001 0.00000 -0.00009 -0.00009 2.12707 A68 2.15978 -0.00000 0.00000 0.00004 0.00004 2.15982 A69 2.11254 -0.00001 0.00000 0.00001 0.00001 2.11256 A70 2.10177 -0.00000 0.00000 0.00046 0.00046 2.10223 A71 2.06886 0.00001 0.00000 -0.00047 -0.00047 2.06840 A72 2.11235 -0.00003 0.00000 -0.00001 -0.00001 2.11234 A73 2.07911 0.00000 0.00000 -0.00013 -0.00013 2.07898 A74 2.09172 0.00003 0.00000 0.00014 0.00014 2.09186 A75 2.09271 0.00000 0.00000 0.00010 0.00010 2.09281 A76 2.09663 0.00000 0.00000 -0.00006 -0.00006 2.09657 A77 2.09384 -0.00001 0.00000 -0.00004 -0.00004 2.09380 A78 2.09271 0.00001 0.00000 0.00010 0.00010 2.09281 A79 2.09730 -0.00001 0.00000 -0.00014 -0.00014 2.09716 A80 2.09318 -0.00000 0.00000 0.00004 0.00004 2.09322 A81 2.08872 0.00000 0.00000 -0.00011 -0.00011 2.08861 A82 2.09670 -0.00001 0.00000 0.00002 0.00002 2.09673 A83 2.09776 0.00000 0.00000 0.00008 0.00008 2.09785 A84 3.14130 0.00000 0.00000 0.00004 0.00004 3.14134 A85 3.14119 0.00000 0.00000 0.00017 0.00017 3.14136 D1 0.00914 0.00000 0.00000 0.00030 0.00030 0.00944 D2 3.11355 -0.00000 0.00000 0.00087 0.00087 3.11442 D3 -0.00539 -0.00000 0.00000 0.00022 0.00022 -0.00517 D4 3.13496 0.00001 0.00000 0.00329 0.00329 3.13825 D5 -2.77634 -0.00001 0.00000 -0.00074 -0.00074 -2.77708 D6 -0.69630 -0.00001 0.00000 -0.00080 -0.00080 -0.69710 D7 1.43015 0.00000 0.00000 -0.00066 -0.00066 1.42949 D8 -3.14041 -0.00000 0.00000 -0.00091 -0.00091 -3.14131 D9 -0.00365 0.00000 0.00000 0.00018 0.00018 -0.00346 D10 -1.00489 0.00000 0.00000 -0.00135 -0.00135 -1.00624 D11 1.08886 -0.00002 0.00000 -0.00186 -0.00186 1.08700 D12 3.13560 -0.00001 0.00000 -0.00169 -0.00169 3.13391 D13 2.14267 0.00000 0.00000 -0.00270 -0.00270 2.13998 D14 -2.04676 -0.00002 0.00000 -0.00321 -0.00321 -2.04997 D15 -0.00002 -0.00001 0.00000 -0.00304 -0.00304 -0.00306 D16 0.00007 -0.00000 0.00000 -0.00023 -0.00023 -0.00016 D17 -3.13701 0.00000 0.00000 0.00025 0.00025 -3.13676 D18 3.13622 0.00000 0.00000 0.00100 0.00100 3.13722 D19 -0.00086 0.00001 0.00000 0.00148 0.00148 0.00063 D20 -0.01021 0.00000 0.00000 -0.00073 -0.00073 -0.01094 D21 -3.11196 0.00000 0.00000 -0.00136 -0.00136 -3.11332 D22 0.00604 -0.00000 0.00000 0.00092 0.00092 0.00696 D23 -3.13490 -0.00000 0.00000 -0.00078 -0.00078 -3.13568 D24 0.00616 -0.00000 0.00000 -0.00008 -0.00008 0.00608 D25 -3.13854 0.00000 0.00000 -0.00010 -0.00010 -3.13864 D26 0.00345 0.00000 0.00000 0.00017 0.00017 0.00361 D27 3.14032 -0.00000 0.00000 -0.00034 -0.00034 3.13999 D28 -0.00616 -0.00000 0.00000 -0.00005 -0.00005 -0.00621 D29 3.13861 -0.00000 0.00000 -0.00003 -0.00003 3.13858 D30 -0.92212 -0.00001 0.00000 0.00061 0.00061 -0.92150 D31 1.26611 -0.00001 0.00000 0.00068 0.00068 1.26679 D32 -2.97582 -0.00001 0.00000 0.00043 0.00043 -2.97539 D33 -2.98970 0.00002 0.00000 0.00105 0.00105 -2.98865 D34 -0.80147 0.00002 0.00000 0.00112 0.00112 -0.80035 D35 1.23978 0.00001 0.00000 0.00087 0.00087 1.24065 D36 1.16522 -0.00000 0.00000 0.00058 0.00058 1.16580 D37 -2.92973 -0.00000 0.00000 0.00065 0.00065 -2.92908 D38 -0.88848 -0.00001 0.00000 0.00040 0.00040 -0.88809 D39 1.14027 0.00001 0.00000 0.00094 0.00094 1.14121 D40 -0.94673 0.00001 0.00000 0.00116 0.00116 -0.94558 D41 -3.04192 0.00001 0.00000 0.00115 0.00115 -3.04077 D42 -3.09459 0.00000 0.00000 0.00063 0.00063 -3.09396 D43 1.10159 -0.00000 0.00000 0.00084 0.00084 1.10243 D44 -0.99359 -0.00000 0.00000 0.00084 0.00084 -0.99276 D45 -0.98114 0.00000 0.00000 0.00093 0.00093 -0.98020 D46 -3.06814 -0.00000 0.00000 0.00115 0.00115 -3.06699 D47 1.11986 -0.00000 0.00000 0.00114 0.00114 1.12100 D48 -3.10446 0.00000 0.00000 0.00012 0.00012 -3.10435 D49 0.04702 0.00000 0.00000 -0.00006 -0.00006 0.04696 D50 1.12485 0.00001 0.00000 0.00030 0.00030 1.12515 D51 -2.00685 0.00001 0.00000 0.00012 0.00012 -2.00673 D52 -0.99641 -0.00001 0.00000 -0.00013 -0.00013 -0.99654 D53 2.15507 -0.00001 0.00000 -0.00030 -0.00030 2.15477 D54 1.12787 0.00000 0.00000 0.00119 0.00119 1.12905 D55 -0.98168 0.00000 0.00000 0.00123 0.00123 -0.98045 D56 -3.06346 0.00000 0.00000 0.00127 0.00127 -3.06219 D57 -1.09316 -0.00000 0.00000 0.00119 0.00119 -1.09197 D58 3.08048 0.00000 0.00000 0.00123 0.00123 3.08171 D59 0.99870 0.00000 0.00000 0.00127 0.00127 0.99998 D60 -3.12211 0.00001 0.00000 0.00130 0.00130 -3.12082 D61 1.05153 0.00001 0.00000 0.00134 0.00134 1.05286 D62 -1.03025 0.00001 0.00000 0.00138 0.00138 -1.02887 D63 1.92193 -0.00000 0.00000 -0.00102 -0.00102 1.92092 D64 -1.26207 -0.00000 0.00000 -0.00035 -0.00035 -1.26242 D65 -2.15862 -0.00000 0.00000 -0.00094 -0.00094 -2.15956 D66 0.94057 -0.00000 0.00000 -0.00028 -0.00028 0.94029 D67 -0.11408 0.00000 0.00000 -0.00086 -0.00086 -0.11494 D68 2.98510 -0.00000 0.00000 -0.00020 -0.00020 2.98490 D69 0.00660 0.00000 0.00000 -0.00001 -0.00001 0.00659 D70 -3.13549 0.00000 0.00000 -0.00002 -0.00002 -3.13551 D71 3.13875 0.00000 0.00000 0.00015 0.00015 3.13891 D72 -0.00334 0.00000 0.00000 0.00014 0.00014 -0.00319 D73 3.13552 -0.00000 0.00000 0.00002 0.00002 3.13554 D74 0.00312 -0.00000 0.00000 -0.00010 -0.00010 0.00302 D75 0.00312 -0.00000 0.00000 -0.00015 -0.00015 0.00298 D76 -3.12928 -0.00000 0.00000 -0.00026 -0.00026 -3.12955 D77 -3.14050 -0.00000 0.00000 -0.00009 -0.00009 -3.14059 D78 0.00152 -0.00000 0.00000 -0.00002 -0.00002 0.00150 D79 0.00157 -0.00000 0.00000 -0.00008 -0.00008 0.00150 D80 -3.13959 -0.00000 0.00000 -0.00001 -0.00001 -3.13960 D81 -0.00123 0.00000 0.00000 0.00009 0.00009 -0.00114 D82 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D83 3.13109 0.00000 0.00000 0.00020 0.00020 3.13129 D84 -0.00795 0.00000 0.00000 0.00012 0.00012 -0.00784 D85 0.00103 0.00000 0.00000 -0.00067 -0.00067 0.00035 D86 -3.13918 -0.00001 0.00000 -0.00409 -0.00409 3.13991 D87 -3.14127 0.00000 0.00000 0.00116 0.00116 -3.14011 D88 0.00171 -0.00001 0.00000 -0.00225 -0.00225 -0.00055 D89 -3.07043 -0.00001 0.00000 -0.03399 -0.03399 -3.10443 D90 0.07203 -0.00001 0.00000 -0.03424 -0.03424 0.03779 D91 0.07189 -0.00001 0.00000 -0.03591 -0.03591 0.03598 D92 -3.06883 -0.00001 0.00000 -0.03616 -0.03616 -3.10499 D93 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14142 D94 0.00057 0.00000 0.00000 0.00001 0.00001 0.00058 D95 -0.00027 -0.00000 0.00000 -0.00006 -0.00006 -0.00033 D96 -3.14145 -0.00000 0.00000 -0.00006 -0.00006 -3.14152 D97 3.14128 -0.00000 0.00000 -0.00002 -0.00002 3.14127 D98 -0.00072 -0.00000 0.00000 -0.00001 -0.00001 -0.00074 D99 -0.00283 0.00000 0.00000 0.00007 0.00007 -0.00277 D100 3.13834 0.00000 0.00000 0.00007 0.00007 3.13842 D101 -3.13809 -0.00000 0.00000 -0.00202 -0.00202 -3.14011 D102 0.00833 -0.00000 0.00000 -0.00415 -0.00415 0.00418 D103 0.00264 -0.00000 0.00000 -0.00177 -0.00177 0.00087 D104 -3.13412 -0.00000 0.00000 -0.00390 -0.00390 -3.13803 D105 3.13879 0.00000 0.00000 0.00171 0.00171 3.14050 D106 -0.00192 -0.00000 0.00000 0.00082 0.00082 -0.00110 D107 -0.00196 0.00000 0.00000 0.00147 0.00147 -0.00049 D108 3.14052 -0.00000 0.00000 0.00058 0.00058 3.14110 D109 -0.00152 0.00000 0.00000 0.00094 0.00094 -0.00058 D110 -3.14069 -0.00000 0.00000 -0.00026 -0.00026 -3.14095 D111 3.13533 0.00000 0.00000 0.00303 0.00303 3.13837 D112 -0.00384 0.00000 0.00000 0.00184 0.00184 -0.00200 D113 0.00017 -0.00000 0.00000 -0.00034 -0.00034 -0.00017 D114 -3.14046 -0.00000 0.00000 -0.00059 -0.00059 -3.14105 D115 3.14087 0.00000 0.00000 0.00055 0.00055 3.14143 D116 0.00024 0.00000 0.00000 0.00031 0.00031 0.00055 D117 -0.00032 -0.00000 0.00000 0.00023 0.00023 -0.00010 D118 3.14131 -0.00000 0.00000 -0.00018 -0.00018 3.14114 D119 3.13885 0.00000 0.00000 0.00142 0.00142 3.14027 D120 -0.00269 0.00000 0.00000 0.00101 0.00101 -0.00168 D121 0.00099 0.00000 0.00000 -0.00052 -0.00052 0.00047 D122 -3.14065 0.00000 0.00000 -0.00012 -0.00012 -3.14076 D123 -3.14156 0.00000 0.00000 -0.00028 -0.00028 3.14135 D124 -0.00001 0.00000 0.00000 0.00013 0.00013 0.00012 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.132851 0.001800 NO RMS Displacement 0.020110 0.001200 NO Predicted change in Energy=-3.141756D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7623 -DE/DX = -0.0001 ! ! R2 R(1,22) 1.7214 -DE/DX = 0.0001 ! ! R3 R(2,16) 1.3647 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3571 -DE/DX = 0.0001 ! ! R5 R(4,10) 1.4192 -DE/DX = 0.0001 ! ! R6 R(4,38) 0.9746 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3613 -DE/DX = 0.0001 ! ! R8 R(5,12) 1.4599 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3452 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2975 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3833 -DE/DX = -0.0001 ! ! R12 R(7,25) 1.3238 -DE/DX = 0.0001 ! ! R13 R(8,21) 1.3264 -DE/DX = -0.0001 ! ! R14 R(8,25) 1.3581 -DE/DX = -0.0001 ! ! R15 R(9,31) 1.1571 -DE/DX = -0.0001 ! ! R16 R(10,11) 1.5724 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5539 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5439 -DE/DX = 0.0001 ! ! R19 R(11,14) 1.5391 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5124 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0912 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0902 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0876 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3957 -DE/DX = 0.0001 ! ! R25 R(13,17) 1.3991 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0892 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0914 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0919 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3851 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3931 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0812 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3729 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4741 -DE/DX = 0.0001 ! ! R34 R(19,23) 1.3846 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3837 -DE/DX = -0.0001 ! ! R37 R(20,41) 1.0822 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0789 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0781 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4058 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4048 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0793 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3855 -DE/DX = -0.0001 ! ! R44 R(26,45) 1.0826 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3872 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0814 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4045 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0827 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4028 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0829 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4279 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3318 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.2115 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.6458 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1941 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.1597 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.6134 -DE/DX = 0.0 ! ! A7 A(5,7,25) 103.022 -DE/DX = 0.0 ! ! A8 A(21,8,25) 103.0621 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2102 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9853 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.3058 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1238 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3531 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.7943 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.7221 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.5975 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1836 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1665 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.1364 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.6878 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3595 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.0711 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.2424 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7061 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4406 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.9165 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.2552 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8546 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8881 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.8427 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.725 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.6449 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8152 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.578 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.1655 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.275 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.3592 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.328 -DE/DX = -0.0001 ! ! A39 A(2,16,13) 119.4675 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4622 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0703 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3881 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.3082 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.3017 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3633 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.3372 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2995 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0432 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0591 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8977 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.2447 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.3862 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.3689 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3413 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0187 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6393 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4132 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.3903 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1964 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.3434 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.2913 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3653 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5687 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.9869 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.4444 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.3793 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8719 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.7485 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.0405 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.449 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.5103 -DE/DX = 0.0 ! ! A72 A(24,27,29) 121.0284 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.1166 -DE/DX = 0.0 ! ! A74 A(29,27,46) 119.855 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9091 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1248 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9661 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.909 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1584 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9325 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6686 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1336 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1978 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9853 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9865 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.5409 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.4434 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2965 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.8083 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.115 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -39.9411 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 81.9037 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) -179.9841 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1983 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.6531 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.2807 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.5599 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.6117 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.4546 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.1754 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0091 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.723 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.7497 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.0358 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.6269 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.3803 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.3987 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6613 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3482 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8311 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2071 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9081 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3557 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8274 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.7983 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.5819 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.4775 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.2368 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.8566 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.084 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.7956 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.8242 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.8835 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.3867 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -54.1776 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.2233 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.2709 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.1648 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.8809 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.1615 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.7258 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.2285 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.8659 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.6908 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.4662 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.9771 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -57.0973 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.4594 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6901 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1756 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.4504 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.5652 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.5692 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.2944 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8097 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3246 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9502 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.0603 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.3315 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.7337 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.8745 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.5857 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.0224 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3774 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.6518 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8462 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.183 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.653 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.1727 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1705 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3098 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9427 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.086 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0857 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8857 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0656 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9243 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4097 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.449 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0203 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.9037 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9148 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.0314 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -177.8706 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 2.1651 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 2.0616 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -177.9027 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.99 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0333 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0189 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9956 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9813 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0422 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1585 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.818 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.9151 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.2394 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0498 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.7957 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9374 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0629 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0281 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9717 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0333 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9631 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.8151 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.1147 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0097 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9689 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9905 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0314 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0055 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) 179.9738 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9244 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0963 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0268 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9525 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9861 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) 0.0068 -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 0.345194D+01 0.877395D+01 0.292668D+02 x -0.212504D+01 -0.540132D+01 -0.180169D+02 y -0.147189D+01 -0.374117D+01 -0.124792D+02 z 0.228771D+01 0.581477D+01 0.193960D+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 0.436561D+03 0.646916D+02 0.719792D+02 aniso 0.262806D+03 0.389438D+02 0.433309D+02 xx 0.564244D+03 0.836123D+02 0.930313D+02 yx 0.476520D+02 0.706130D+01 0.785676D+01 yy 0.314839D+03 0.466543D+02 0.519099D+02 zx -0.468228D+02 -0.693842D+01 -0.772004D+01 zy -0.546060D+02 -0.809177D+01 -0.900331D+01 zz 0.430600D+03 0.638083D+02 0.709963D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.57363708 -1.03675149 3.69880998 9 -2.84377027 0.54758744 7.28047630 9 -11.56635355 -1.03730366 7.43855674 8 -2.95375841 -0.27444474 -0.80577035 7 -2.92129272 4.71327558 1.69873735 7 2.83248163 -1.99448590 -0.72955839 7 -3.97018671 4.94624069 -0.63829990 7 -5.27622728 8.11822053 1.88729035 7 10.56469538 -2.36887682 -12.89811184 6 -2.44415844 0.00609255 1.81191090 6 -0.56079891 -2.16053392 2.57857045 6 -1.20598007 2.62902362 2.26940362 6 -4.90465666 -0.26035648 3.35638009 6 -1.54813150 -4.77723290 1.78036891 6 2.09480337 -1.76842195 1.59784467 6 -5.00361428 0.00835573 5.97801752 6 -7.19882004 -0.81888486 2.16615763 6 5.39797664 -1.58173536 -1.01517570 6 -7.19000193 -0.23692737 7.39617926 6 -9.45173309 -1.08598979 3.50122946 6 -3.72626608 6.62336181 3.17025672 6 6.64659962 -1.03524935 1.19213736 6 -9.39449672 -0.78642366 6.09845693 6 6.53366218 -1.75253635 -3.55269118 6 -5.37025169 7.00832020 -0.42511221 6 9.15277937 -1.50783914 -3.92297262 6 4.99015360 -2.16703923 -5.67214564 6 10.19809702 -1.66409578 -6.31861893 6 6.01519397 -2.32840943 -8.07947548 6 8.63195154 -2.07648624 -8.42131579 6 9.69927471 -2.23843224 -10.89430145 1 -0.44436451 -2.11918179 4.63684130 1 0.44241357 2.80491393 1.04614352 1 -0.61097622 2.84760400 4.22444864 1 -1.66216643 -4.92319799 -0.26961347 1 -3.41827546 -5.12591087 2.57697217 1 -0.27047112 -6.24192281 2.47333245 1 -3.56791482 1.33838115 -1.44880469 1 -7.20397855 -1.06468900 0.13780407 1 -7.16087342 -0.00580122 9.42705745 1 -11.20869876 -1.52066687 2.54898971 1 -3.14512440 6.85100983 5.11120791 1 8.62261463 -0.63735281 1.48863905 1 -6.47778675 7.72387453 -1.98112940 1 10.39978690 -1.20018903 -2.33074891 1 2.97253448 -2.36024197 -5.41075062 1 12.21937949 -1.47315736 -6.57155527 1 4.80045444 -2.64659990 -9.69510370 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.345194D+01 0.877395D+01 0.292668D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.345194D+01 0.877395D+01 0.292668D+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 0.436561D+03 0.646916D+02 0.719792D+02 aniso 0.262806D+03 0.389438D+02 0.433309D+02 xx 0.461869D+03 0.684419D+02 0.761518D+02 yx -0.318540D+01 -0.472028D+00 -0.525202D+00 yy 0.293529D+03 0.434965D+02 0.483964D+02 zx -0.685364D+02 -0.101560D+02 -0.113001D+02 zy 0.289170D+02 0.428506D+01 0.476778D+01 zz 0.554285D+03 0.821365D+02 0.913892D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\21-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,0.7502940728,-1. 7053142574,2.5531856476\F,-3.5793459326,-1.1471030659,1.7504310402\F,- 7.0621882473,-1.2010643947,-1.3932661158\O,-0.921384086,0.2992218958,- 1.30674557\N,-2.1406802882,2.0821763781,0.7075903585\N,1.5615403766,-1 .012038652,0.2168357172\N,-1.8273564508,2.806927563,-0.4011418219\N,-3 .4487004612,3.8411610569,0.7748460105\N,8.7160378712,0.9112516594,-1.6 162845223\C,-1.5893674885,-0.2017798862,-0.1594086363\C,-0.8886423731, -1.5532655701,0.2341203129\C,-1.4516469551,0.8277773487,0.9962269443\C ,-3.0755191171,-0.4703020815,-0.4794285727\C,-0.8134051441,-2.52396415 61,-0.9578792807\C,0.4830755434,-1.3690182215,0.8437590161\C,-3.992439 1402,-0.9269306664,0.4683800708\C,-3.5784413542,-0.2733282391,-1.77022 88218\C,2.6682765257,-0.9673799459,1.0455533804\C,-5.3272201204,-1.179 8765215,0.1981356812\C,-4.9115114281,-0.5122531429,-2.0962086058\C,-3. 1085055658,2.7176420927,1.392411847\C,2.4136991421,-1.3121797602,2.349 7304435\C,-5.7592415683,-0.9618805378,-1.0991160079\C,3.9731842855,-0. 5701943743,0.4870700247\C,-2.6410912944,3.8476725548,-0.3171850837\C,5 .1434485865,-0.5901176113,1.2656447347\C,4.067634258,-0.1583785369,-0. 8525780948\C,6.3640039052,-0.2105389068,0.7307581563\C,5.2841382667,0. 2231203064,-1.3993215806\C,6.4435696819,0.2003824743,-0.6099107308\C,7 .69878554,0.5928921118,-1.1660354694\H,-1.5150410373,-2.0079286331,1.0 032212953\H,-0.3943670998,1.0489843161,1.1439057556\H,-1.8636968358,0. 4399562335,1.9250177654\H,-0.1799868252,-2.1206772734,-1.7468965581\H, -1.8078593925,-2.7118128244,-1.3664139265\H,-0.3947803013,-3.477388442 9,-0.6291278433\H,-1.0975646175,1.2557692969,-1.3684142975\H,-2.899245 2103,0.0689272438,-2.5387201358\H,-5.9962191745,-1.5316220599,0.972009 0788\H,-5.2828264864,-0.3554823826,-3.1006012607\H,-3.5223852706,2.338 4328506,2.3137901179\H,3.09120022,-1.3566251852,3.1872141457\H,-2.6464 718905,4.6285450719,-1.0622242753\H,5.1085389951,-0.908561037,2.299691 7446\H,3.1742910341,-0.1398656693,-1.4617725777\H,7.2562774571,-0.2323 336196,1.3436015927\H,5.340736395,0.5391812017,-2.4334430924\\Version= ES64L-G16RevA.03\HF=-1795.8253859\RMSD=1.043e-09\RMSF=4.445e-05\ZeroPo int=0.355705\Thermal=0.3814274\Dipole=-2.1250442,-1.4718915,2.2877063\ DipoleDeriv=-0.3841422,-0.1982056,0.3327853,-0.0695561,0.1116184,0.180 6509,-0.1766521,0.0890614,-0.3295436,-0.4940298,0.0078993,-0.3428465,0 .0418036,-0.2548434,0.2232945,-0.3523468,0.2283288,-1.4418574,-1.77134 8,-0.3120907,-0.3558494,-0.2984817,-0.2382727,-0.0406526,-0.331763,-0. 0393708,-0.3512933,-0.8980617,-0.1385456,0.085825,-0.0582884,-0.972571 8,0.1777404,0.1103681,0.1410553,-0.8969457,-0.2631479,0.2312339,-0.085 5164,0.3973477,-0.75842,-0.0369516,-0.1668336,0.0966366,-0.0790484,-0. 8523955,-0.1982303,0.3398566,-0.1744882,-0.3670812,0.1923845,0.2172696 ,0.1763137,-0.856919,-0.5485553,0.2592579,0.2187191,0.1032637,-0.38907 17,-0.0949106,0.3295811,-0.4020205,-0.4405706,-0.5397642,0.1995249,0.1 084959,0.1940162,-0.8345228,0.0757809,0.0384365,0.2119423,-0.5966565,- 1.1221975,-0.2148011,0.3168818,-0.2209562,-0.4884194,0.0966287,0.31410 26,0.0930933,-0.5527301,0.867769,0.1975141,-0.1248564,0.0698591,0.6523 898,-0.1716142,-0.1999311,-0.1115986,0.641627,0.1507981,-0.0143353,0.0 370038,-0.0871732,0.0985071,0.0373524,-0.0873783,-0.0884161,-0.014001, 0.2478064,-0.2383137,0.0228379,-0.2290395,0.6384202,-0.0443594,0.12573 67,-0.0326398,0.1028956,-0.139367,-0.0519644,0.1667973,0.0885728,-0.20 57595,0.1280162,-0.0529318,0.0364793,-0.3967174,-0.1040578,0.025729,-0 .0924834,0.1237431,0.0439397,-0.0268154,-0.0087863,0.039386,0.0822102, 0.3778813,0.0298339,0.0704464,0.0985533,-0.0221687,-0.2385097,0.423378 7,-0.2698733,1.1348628,0.6599746,0.0709087,0.2906162,0.0528046,0.21365 18,-0.286473,0.3001532,-0.2970112,1.5040006,0.0824233,0.036326,0.05484 84,0.0265579,-0.1374504,-0.0476867,0.1483766,-0.0192669,0.1422737,0.20 03902,0.0473252,-0.0106612,-0.0145216,0.0577847,0.0114745,0.2621034,0. 1122992,-0.0578053,-0.3798978,-0.0191075,-0.1708906,-0.0201932,-0.1660 401,-0.0079581,-0.1595972,-0.0025522,-0.2898218,-0.4004105,-0.0534261, -0.0285414,-0.1114298,-0.1783606,-0.0398566,0.1728554,0.0165097,-0.057 7399,0.3714756,-0.4548204,-0.0681186,-0.3785519,0.7191506,0.0100431,-0 .0352705,0.0154741,0.1923621,0.1700828,0.2275968,-0.419752,0.1592311,- 0.2119775,-0.1477721,-0.2413448,-0.1078701,-0.0337857,1.9000428,0.3552 029,0.3515894,0.3585519,0.2057238,-0.0384137,0.2775978,-0.0519553,0.60 01844,0.9208675,0.2379297,-0.3549279,0.2482908,0.1265027,-0.1433015,-0 .3955669,-0.1453434,0.334814,0.2987642,-0.0893167,-0.2653661,-0.097569 7,0.2578785,-0.1105094,-0.2793518,-0.1223276,0.4818941,-0.6794436,-0.1 08541,0.0929976,-0.085043,-0.1571939,-0.0462686,-0.0350483,-0.0765416, 0.0610601,-0.2775992,-0.1080722,0.3157371,-0.1424131,-0.2155261,0.1146 368,0.4397108,0.1285165,-0.3542394,0.2690571,0.0552059,0.0319682,0.148 144,-0.0665577,-0.054839,-0.2919625,-0.1100953,0.0979712,0.3614298,0.1 635598,-0.2789272,0.0681381,-0.0656455,-0.1083685,0.0707033,-0.0411654 ,0.0788535,-0.6472133,-0.2226055,0.3764957,-0.217952,-0.0360917,0.0675 212,0.3396106,0.0590095,0.0148684,1.3082211,0.3584277,-0.5506037,0.367 5278,0.2902804,-0.1435458,-0.5486964,-0.1393568,0.3295934,0.0410385,-0 .0219267,0.035753,-0.0425874,0.0362826,-0.0026325,0.055405,0.046347,-0 .0610298,-0.0981239,0.0369399,-0.0533071,-0.1128819,-0.0289241,-0.0413 76,-0.0503765,-0.0057742,0.0840994,0.1107142,0.0314261,0.0923583,0.051 6859,0.03867,0.022641,0.0318639,0.0401854,0.0159991,0.0344894,-0.03104 85,0.0950648,-0.0637556,0.0581667,0.0498732,0.0743533,-0.0060257,-0.02 56979,-0.1210183,-0.0615018,-0.0935883,-0.0996947,0.0886654,-0.0529625 ,-0.1540228,-0.0554178,-0.0054461,0.0505373,0.1109512,-0.0207995,0.114 6578,-0.1393262,0.0267226,-0.0110771,0.0476233,0.045507,0.4238546,-0.0 307091,-0.0398497,-0.078727,0.7182982,0.0837586,-0.0547031,0.1209675,0 .3850214,0.1356064,-0.0183524,0.0638297,-0.0167217,0.1464421,0.0454656 ,0.0550231,0.0435824,0.0695531,0.0763052,-0.0447298,0.0307225,-0.04236 27,0.2021746,0.041668,0.0335992,0.0427799,0.0807606,0.0726292,-0.01931 05,-0.0595319,-0.0144288,0.192097,0.0357838,-0.0756412,0.0308994,-0.00 02375,0.1596029,0.0151939,0.0297018,0.020633,0.1113225,0.0563516,0.030 493,0.0629698,0.1026259,0.0293761,-0.0206831,-0.0799021,-0.0329945,0.2 224903,0.0071658,-0.0441543,0.0119981,0.1319282,0.1388269,0.0225318,0. 0289016,0.0168741,0.0690857,0.0696589,0.0321589,0.0652611,0.0670323,0. 1222799,-0.0192623,0.0306247,-0.0158292,0.1424163,0.0708018,0.0167458, 0.0710715,-0.0581368,0.0629448,0.0017441,-0.0700815,0.0108622,0.172680 3,0.0124386,-0.0963963,0.010294,0.091121,-0.0236967,-0.0139714,-0.0722 172,-0.0125768,0.16825,0.0197764,-0.0762186,0.0181715,0.0701088,0.0992 811,-0.0183907,0.01776,-0.0229008,0.1513355,0.0681473,0.0264247,0.0683 661,-0.0430049\Polar=564.2440503,47.6520176,314.8385274,-46.8227911,-5 4.6059537,430.59998\Quadrupole=-42.7488977,11.6571,31.0917978,-4.17620 97,20.6277616,-5.1123107\PG=C01 [X(C22H17F2N5O1S1)]\NImag=1\\0.2816835 8,0.05702751,0.06498221,-0.03261876,-0.05225510,0.23788174,0.00005175, -0.00004466,0.00005730,0.10123814,-0.00000700,-0.00000185,-0.00001215, -0.00246665,0.03731060,0.00013253,-0.00009712,0.00014053,0.08459333,-0 .05168754,0.31309129,-0.00002386,0.00002568,-0.00013421,-0.00303651,0. 00042355,-0.00468993,0.34033880,-0.00000420,0.00000395,-0.00002574,0.0 0009624,0.00008165,-0.00055243,0.05980046,0.03662475,-0.00000331,0.000 00515,-0.00002517,-0.00326781,-0.00020855,-0.00243621,0.06552531,0.001 74155,0.07880086,-0.00007714,0.00005509,-0.00015522,0.00090509,-0.0002 6353,0.00154969,-0.00202752,-0.00038162,-0.00034762,0.16301092,0.00002 598,-0.00009587,0.00027896,0.00018661,0.00026347,0.00092266,-0.0010632 9,-0.00031063,-0.00028786,-0.06170224,0.58187316,0.00011358,-0.0001923 0,-0.00024728,0.00023358,0.00018325,0.00016202,0.00027542,-0.00004406, 0.00029190,-0.10457665,-0.07449864,0.25091278,0.00009203,0.00016889,0. 00013557,-0.00035582,-0.00012683,0.00002681,-0.00021850,-0.00004489,-0 .00005182,0.00077658,-0.00140792,-0.00173808,0.45821374,-0.00002148,-0 .00006585,0.00009836,-0.00004028,0.00019261,0.00037434,-0.00032345,-0. 00005651,-0.00006321,-0.00124264,-0.00001172,0.00326956,-0.26608266,0. 63157555,-0.00003671,-0.00002181,0.00014495,0.00027030,0.00023716,0.00 013028,-0.00008968,-0.00002611,-0.00002177,-0.00125720,0.00459343,0.00 110209,-0.15999002,-0.10918826,0.47119595,-0.02264581,-0.02367446,0.06 752581,-0.00042315,0.00019066,-0.00005045,-0.00028142,-0.00004595,-0.0 0005790,-0.00296157,0.00221282,-0.00118476,0.00043926,0.00041838,0.000 11891,0.60698907,-0.00861357,0.01234627,0.03276778,-0.00009591,0.00008 845,-0.00002800,0.00003452,0.00000861,0.00000422,0.00251696,-0.0005041 2,0.00053206,0.00038910,-0.00004368,0.00009226,0.11622388,0.13626666,- 0.00112255,0.01866260,-0.06289327,-0.00016903,0.00005412,0.00000715,-0 .00008392,-0.00001160,-0.00001404,-0.00219672,0.00051492,0.00002367,0. 00001159,0.00002115,0.00004067,-0.05263143,-0.08412452,0.42217410,-0.0 0000274,-0.00003343,0.00000682,0.00021036,0.00019801,0.00001739,0.0001 8791,0.00003974,0.00003820,0.00134526,0.00589239,0.00091329,-0.1019859 3,0.01358117,0.02847997,-0.00004090,0.00004670,-0.00002946,0.35183890, 0.00001148,0.00008002,0.00002697,-0.00023456,-0.00015417,-0.00013151,- 0.00006898,-0.00000694,-0.00000728,0.00440376,-0.01726795,-0.00311231, -0.01774921,-0.12500425,0.07737489,0.00021842,-0.00001843,0.00009718,- 0.19835119,0.44369990,-0.00004354,-0.00000709,0.00002679,-0.00006137,- 0.00005836,0.00038802,-0.00052987,-0.00009922,-0.00011039,0.00161084,- 0.00337773,0.00127835,0.05808556,0.03653372,-0.18395448,0.00011130,-0. 00016261,0.00005359,-0.14850322,-0.05522276,0.36184800,0.00000944,-0.0 0001929,-0.00003221,0.00007248,0.00009817,-0.00018447,0.00027930,0.000 04818,0.00005919,-0.00048548,0.00316240,0.00016465,-0.02207961,0.03515 707,0.02244249,-0.00008681,0.00003365,-0.00005939,-0.03547776,0.065285 45,0.02919282,0.31442604,-0.00007582,-0.00003059,-0.00002212,-0.000222 05,-0.00018771,0.00007152,-0.00046751,-0.00009056,-0.00010051,-0.00043 423,-0.00010196,-0.00104912,0.07955617,-0.07161051,-0.02147677,-0.0000 1840,-0.00024512,0.00002682,0.01601161,0.00161739,0.00821523,-0.161211 86,0.45399631,0.00003453,0.00004161,0.00000501,0.00008148,0.00005624,- 0.00002608,0.00018481,0.00003587,0.00004456,0.00016999,-0.00302810,0.0 0107488,-0.02017636,0.04114827,0.00962911,0.00000741,0.00008183,0.0000 1917,0.07519837,-0.05838657,-0.01355214,-0.12978990,-0.11965700,0.3918 7747,-0.00121489,-0.00018906,-0.00038291,-0.00002549,0.00000472,0.0000 1416,-0.00005005,-0.00000871,-0.00001088,-0.00005014,0.00010729,-0.000 08027,-0.00003749,0.00004531,-0.00000733,0.00018782,-0.00011491,0.0003 3954,-0.00001882,0.00000832,0.00003236,-0.00001870,0.00004420,-0.00001 937,0.93740670,-0.00038531,-0.00003523,-0.00011010,-0.00000816,0.00000 170,0.00000397,-0.00001529,-0.00000257,-0.00000331,-0.00001432,0.00003 528,-0.00002582,-0.00001178,0.00001500,-0.00000201,0.00005340,-0.00005 420,0.00010684,-0.00000586,0.00000266,0.00001000,-0.00000579,0.0000143 6,-0.00000659,0.28699554,0.11091424,0.00055144,0.00009588,0.00013847,0 .00001208,-0.00000216,-0.00000490,0.00002176,0.00000376,0.00000489,0.0 0002126,-0.00004880,0.00003716,0.00001600,-0.00002012,0.00000281,-0.00 003790,0.00006624,-0.00017079,0.00000831,-0.00000326,-0.00001340,0.000 00795,-0.00001954,0.00000893,-0.40656623,-0.12666204,0.19918057,-0.000 83276,0.00021407,0.00004138,-0.00068798,0.00252149,-0.00574790,0.00349 084,0.00074825,0.00097173,-0.09557519,-0.02018558,0.05563337,-0.000740 73,0.01454157,0.01502073,0.00320442,0.00009678,0.00053868,-0.00033069, 0.00205515,0.00102125,-0.00222056,0.00092922,-0.00020540,0.00000509,0. 00000242,-0.00000226,0.43090256,-0.00062987,-0.00042956,-0.00215762,0. 00092570,-0.00335734,-0.00288603,0.00148962,-0.00024761,0.00017764,0.0 0162109,-0.10153956,0.01049181,0.00906725,-0.03513493,-0.02243879,-0.0 0327999,-0.00116583,0.00127715,-0.00157532,0.00414687,-0.00127879,0.00 020027,-0.00086907,0.00238649,-0.00015630,-0.00005080,0.00006993,0.010 75689,0.44750508,-0.00138067,0.00043557,0.00047816,-0.00146794,-0.0015 8494,0.00047025,-0.00051143,-0.00025582,0.00004139,0.04998345,0.042442 35,-0.15312868,0.00287370,0.00212769,0.01317700,0.00175146,0.00098441, -0.00082279,0.00214965,-0.00608588,0.00077037,-0.00003068,0.00349673,- 0.00400472,0.00004488,0.00001674,-0.00002043,0.00087172,-0.00667870,0. 45686932,-0.00170197,0.00034124,-0.00202291,-0.00029124,0.00058324,0.0 0133167,-0.00081013,-0.00003717,-0.00010946,0.00762759,-0.01754214,0.0 0703536,0.00013257,-0.00090066,-0.00087894,-0.03274559,-0.00427565,-0. 00475666,-0.00005719,-0.00023653,-0.00025560,0.00028348,-0.00024879,0. 00017962,0.00014129,0.00004723,-0.00006071,-0.08156485,0.01999243,-0.0 0640586,0.50457003,0.00425260,-0.00000783,0.00240494,0.00255649,-0.000 50131,0.00109900,-0.00091608,-0.00018094,-0.00015363,-0.00012130,-0.02 138937,0.01474506,-0.00019444,-0.00112545,-0.00257292,-0.00958080,-0.0 0663737,-0.00602250,-0.00010053,-0.00011856,-0.00012971,0.00020618,-0. 00007777,0.00011689,0.00002430,-0.00000145,-0.00001112,0.01664253,-0.1 0374641,0.00782688,0.05525324,0.42091496,-0.01967566,-0.00224956,-0.01 187080,-0.00108912,0.00080789,-0.00009143,-0.00012778,0.00001124,-0.00 002089,-0.00519193,0.03612456,-0.01639420,0.00018687,-0.00580268,-0.00 481590,0.01476497,-0.00085723,0.01393917,-0.00017819,0.00143794,-0.000 59172,0.00062112,-0.00124789,0.00125127,0.00000863,0.00000118,-0.00000 536,-0.00255101,-0.00086175,-0.07133260,-0.06482843,-0.03746413,0.5263 3974,-0.00030592,0.00015176,-0.00007033,-0.00087371,-0.00263662,0.0010 7019,-0.00113309,-0.00033868,-0.00024311,-0.00132588,0.00775701,0.0228 0236,-0.11451845,0.06413320,0.00715580,-0.00009084,-0.00062824,-0.0002 2422,0.00754301,-0.01208099,-0.00590647,0.00287136,0.00440432,0.004455 30,0.00003975,0.00001347,-0.00001925,-0.07808989,-0.01390695,-0.014150 00,0.00079431,0.01054250,0.01049378,0.59645125,0.00028834,-0.00079602, -0.00004865,-0.00127644,-0.00065945,-0.00017562,0.00052432,0.00005832, 0.00009008,-0.00077364,0.00755158,0.01380311,0.05566154,-0.15870581,0. 02824192,-0.00051914,-0.00029029,0.00000070,0.00231495,-0.01970951,0.0 0789950,0.00112031,0.00859808,-0.00174256,-0.00004412,-0.00001422,0.00 001944,-0.00951834,-0.10055081,-0.03913075,0.00219073,-0.02290864,-0.0 1595916,0.04502340,0.44692731,-0.00017715,0.00077033,-0.00023329,-0.00 207507,-0.00170141,-0.00114229,0.00037275,0.00005266,0.00004219,0.0085 5335,-0.01301164,-0.04790079,0.01146667,0.02508806,-0.09844626,0.00033 885,-0.00037365,-0.00007094,-0.02127805,0.02777599,-0.00578755,0.00704 423,-0.00493446,0.00443253,-0.00000736,-0.00000314,0.00000372,-0.01132 490,-0.02254782,-0.10906452,0.00269099,0.00027692,0.00930998,-0.050936 71,-0.06770480,0.55329586,-0.00013280,-0.00007721,-0.00027435,0.014554 62,0.00600638,-0.01512914,-0.00339315,-0.00004034,-0.00193538,-0.02770 918,-0.01226026,0.01343631,-0.00078424,0.00133106,0.00036405,-0.000211 42,0.00002578,0.00015583,-0.00011437,-0.00071521,0.00039821,-0.0002547 1,0.00053869,-0.00054669,0.00001264,0.00000414,-0.00000542,-0.13374452 ,-0.01417055,-0.01623558,-0.02212724,0.00785490,-0.00971545,-0.0058015 3,-0.00681043,-0.00996626,0.57591507,0.00024206,-0.00009495,0.00045124 ,-0.00209284,0.00263263,0.01002949,-0.00029827,-0.00084394,-0.00169340 ,-0.01844935,-0.00277638,0.00616371,-0.00211209,-0.00026157,-0.0000491 7,0.00021622,0.00010766,-0.00014112,0.00003174,-0.00020134,-0.00047367 ,0.00012790,-0.00011367,-0.00004643,0.00006890,0.00002169,-0.00002998, -0.00745337,-0.07215051,0.00011163,0.02286012,0.00502382,0.00698272,-0 .02058530,-0.00430378,-0.00849509,0.09357247,0.21872888,0.00012243,-0. 00005217,0.00000250,0.01798450,0.01794822,-0.04808718,-0.00226482,-0.0 0169928,0.00333395,0.03518501,0.01305834,-0.00549281,-0.00018271,0.000 66612,0.00026830,-0.00006610,-0.00005347,-0.00007175,-0.00000952,0.000 38495,0.00013104,-0.00017838,-0.00022280,0.00013498,-0.00001516,-0.000 00458,0.00000665,-0.02575456,-0.00280463,-0.09043602,-0.00968387,0.001 13192,-0.00261384,-0.02542713,-0.00609835,-0.00654427,0.01585806,-0.11 125271,0.63395817,-0.00169479,-0.00065744,-0.00172431,-0.00065317,0.00 014639,-0.00018837,-0.00006171,-0.00001376,-0.00001744,0.00008010,0.00 050212,0.00001189,0.00009469,0.00114793,0.00061984,0.00044720,-0.00080 696,-0.00055482,-0.00007315,-0.00001561,0.00027956,-0.00020228,0.00033 184,-0.00025193,-0.00013242,-0.00004311,0.00005802,-0.00052529,0.00918 403,0.01113770,-0.07616747,0.00114866,0.00553335,-0.00112408,0.0012307 2,-0.00163333,-0.00013610,0.00138633,0.00085791,0.57832507,0.00062202, -0.00013137,0.00092060,-0.00065451,0.00032048,-0.00031677,0.00014620,0 .00002768,0.00003724,0.00019247,0.00062736,-0.00190780,0.00028456,-0.0 0151658,-0.00140012,0.00189339,0.00095822,-0.00041992,0.00000916,0.000 36741,-0.00025356,0.00024417,-0.00040219,0.00034508,0.00007032,0.00002 261,-0.00003147,0.00604175,-0.02718989,-0.02122003,0.00387446,-0.10700 140,-0.04390378,0.00227525,-0.00192741,0.00312929,-0.00039350,-0.00050 618,-0.00080706,0.00485023,0.51945607,-0.00012657,-0.00117693,0.001031 60,0.00033338,-0.00004314,0.00003872,-0.00019533,-0.00003887,-0.000046 60,0.00078084,0.00023110,-0.00023064,-0.00028937,0.00151115,0.00105696 ,0.00275865,0.00010327,-0.00110200,-0.00008558,-0.00017110,0.00030297, -0.00027009,0.00042900,-0.00030567,0.00001667,0.00000349,-0.00000644,0 .00233392,0.00031394,0.00952562,0.00875289,-0.04455367,-0.13386969,-0. 00131111,0.00171589,-0.00152715,0.00067821,0.00018048,0.00050871,0.004 39805,-0.06478366,0.50203659,-0.04032437,0.00338161,-0.01571964,0.0004 9614,-0.00012458,-0.00014237,0.00041047,0.00008601,0.00009843,-0.00126 417,-0.00337141,0.00260484,-0.00011306,-0.00127675,-0.00072692,-0.3306 9041,-0.08567654,0.13339100,0.00015646,-0.00021003,-0.00034111,0.00029 749,-0.00026875,0.00014511,-0.00054781,-0.00017215,0.00020448,-0.02009 853,0.01197914,-0.01033850,-0.16366514,-0.01972791,-0.03940427,-0.0004 7751,0.00213492,0.00046566,0.00027227,0.00066847,-0.00085597,-0.001111 61,-0.00814745,-0.01200487,0.71136371,0.00630970,-0.04045439,0.0107867 9,-0.00036072,0.00005623,-0.00063290,0.00055003,0.00007799,0.00009891, -0.00172604,0.00060640,-0.00045500,0.00011802,0.00018667,0.00009338,-0 .08280450,-0.08755860,0.04982560,0.00000695,0.00003797,0.00007100,-0.0 0001427,0.00002808,-0.00003092,-0.00027731,-0.00006787,0.00011955,0.02 446212,0.00726438,0.00740067,-0.01378746,-0.06462031,0.00308374,0.0026 6290,-0.00174018,0.00069077,0.00146605,-0.00444611,0.00106586,-0.01923 832,-0.00561465,-0.01015129,0.12108608,0.18905773,-0.02990218,0.007663 21,-0.09718784,0.00106834,-0.00041106,-0.00003054,0.00066841,0.0001134 8,0.00013618,0.00083613,-0.00275246,0.00188414,0.00048723,-0.00086834, -0.00068181,0.12651219,0.04900582,-0.16828984,0.00012625,-0.00018011,- 0.00045301,0.00031071,-0.00047650,0.00017544,0.00083259,0.00027001,-0. 00036246,-0.01133089,0.00525682,-0.00702286,-0.04511513,-0.00065440,-0 .09925178,0.00058986,-0.00027793,0.00135467,-0.00032307,-0.00041275,0. 00080653,-0.02444327,-0.00952539,-0.01620698,-0.02123775,-0.05375059,0 .39156274,-0.00007325,0.00002558,-0.00001498,-0.08851642,0.00208307,-0 .05620440,0.00418892,-0.00251786,0.00698334,-0.00560776,-0.00266839,0. 00109106,0.00044767,0.00036251,-0.00000985,0.00031537,0.00015004,0.000 13845,-0.00006815,-0.00012517,0.00044328,-0.00008869,0.00030795,-0.000 18153,0.00002942,0.00000886,-0.00001290,-0.01765511,-0.00891641,0.0181 0660,-0.00051637,-0.00190724,0.00146074,-0.00050096,-0.00025083,0.0017 9601,-0.21461005,-0.04651675,0.04573624,0.00017788,-0.00016111,0.00003 591,-0.00033567,0.00023412,-0.00075842,0.66659857,0.00004613,0.0000121 5,0.00009987,0.00130207,-0.04762098,0.03513552,-0.00136645,0.00599572, 0.00458127,-0.00046148,0.00122990,-0.00013537,-0.00053760,-0.00010396, -0.00013036,-0.00002870,-0.00004235,-0.00001782,-0.00002031,0.00008420 ,0.00024945,-0.00008094,0.00022737,-0.00010623,0.00000357,0.00000229,- 0.00000307,-0.00733978,0.00012309,0.00250085,0.00059981,-0.00010476,-0 .00028534,0.00037336,-0.00069486,0.00019018,-0.06331668,-0.09050406,0. 03905720,-0.00001853,-0.00052190,-0.00011834,-0.00005453,-0.00022529,0 .00004620,0.12164830,0.20281667,-0.00022229,0.00012668,-0.00029958,-0. 05368873,0.03603174,-0.23462257,0.00232314,0.00346109,-0.00423273,-0.0 0764682,-0.00341005,0.00262117,-0.00048312,-0.00103992,-0.00030475,0.0 0013640,0.00009572,0.00005846,0.00004312,0.00024924,-0.00080234,0.0003 7149,-0.00020809,0.00007492,-0.00002183,-0.00000559,0.00000773,0.00988 799,0.00059355,0.01054254,-0.00173579,-0.00223765,0.00069007,-0.001488 82,0.00019729,0.00211965,0.10908916,0.05426884,-0.17876808,0.00049773, 0.00085073,-0.00032633,0.00017901,0.00116896,-0.00031519,0.01091345,-0 .10097591,0.56621725,0.00000393,0.00002575,-0.00002994,-0.00518400,-0. 00506909,0.00868583,0.00296394,-0.00051558,-0.00163021,-0.00164541,0.0 0072718,-0.00480341,0.00057375,-0.00009154,0.00028834,0.00011993,0.000 07354,-0.00003847,0.00004627,-0.00009194,-0.00008619,0.00007638,-0.000 12410,0.00009434,-0.00001925,-0.00000584,0.00000898,-0.01321029,0.0024 3277,-0.02783362,-0.00153310,-0.00152954,-0.00016622,-0.00341430,0.001 10354,0.00036508,-0.14583898,-0.01177040,-0.03404509,0.00016702,0.0004 8410,-0.00021314,-0.00011991,0.00056614,0.00019950,0.06369516,0.016552 19,-0.00644725,0.67420965,-0.00005212,-0.00000818,0.00000864,-0.002750 98,0.00507580,0.00347840,-0.00271252,0.00562127,0.00279533,-0.00037243 ,0.00039096,-0.00005643,-0.00036465,-0.00019056,-0.00025916,0.00006459 ,0.00004799,0.00003266,-0.00000662,0.00009294,-0.00019251,0.00001451,- 0.00013927,0.00011077,-0.00000490,-0.00000160,0.00000142,-0.00073595,0 .00421428,-0.00553020,0.00002506,-0.00107944,-0.00024929,-0.00149158,- 0.00075863,-0.00050850,0.00214247,-0.07178177,0.04542204,0.00010746,-0 .00022975,0.00007557,0.00014974,0.00015005,-0.00009743,0.00283905,0.00 047318,0.01208602,0.12826195,0.20026095,-0.00002190,0.00002341,0.00014 503,-0.00029312,0.00136771,0.00041954,0.00736634,0.00500482,-0.0059910 6,-0.00051041,0.00185435,-0.00559516,0.00027355,0.00044180,0.00029819, 0.00027249,0.00007407,0.00001620,-0.00011423,-0.00029975,0.00025467,-0 .00005168,0.00028834,-0.00019703,0.00001962,0.00000676,-0.00000946,-0. 01510675,-0.00276443,0.00085344,0.00161983,-0.00099984,0.00065396,0.00 102034,0.00017095,0.00049620,-0.09022508,0.03235321,-0.27960127,0.0001 8666,-0.00024084,0.00008095,-0.00013324,-0.00040370,-0.00049609,0.0481 0957,0.02551743,-0.05290790,-0.00875108,-0.12668099,0.65171431,-0.0320 5853,-0.00741574,-0.00401315,-0.00006177,0.00002695,0.00002788,-0.0000 8171,-0.00001608,-0.00001981,0.00109638,0.00011627,-0.00021391,-0.0000 0478,0.00003857,-0.00004262,-0.16891828,-0.00465341,-0.07171092,-0.000 02546,-0.00004042,0.00000089,-0.00002020,0.00002730,-0.00004118,-0.001 00731,-0.00034900,0.00041911,-0.00125664,-0.00036768,0.00016767,0.0021 4093,-0.00153796,0.00407629,-0.00016596,-0.00017447,-0.00029129,0.0001 0086,0.00041047,-0.00011640,0.00002618,0.00015077,0.00007775,-0.097780 26,-0.02610536,0.01939690,0.00008556,-0.00003138,-0.00000359,-0.000070 52,-0.00002741,0.00003011,0.61216454,-0.02019002,0.00167668,0.00723265 ,0.00000606,0.00000726,-0.00002680,-0.00001921,-0.00000111,-0.00000088 ,0.00066555,-0.00013082,-0.00006839,-0.00007814,-0.00001202,-0.0000359 7,-0.00406583,-0.07138650,0.00433716,-0.00000574,-0.00002416,-0.000001 96,0.00002324,0.00002688,0.00000560,-0.00053714,0.00001290,0.00026576, -0.00123247,-0.00054676,0.00027384,-0.00290854,0.00589230,0.00099859,0 .00001527,0.00013243,-0.00004929,-0.00009620,0.00026253,-0.00011870,0. 00041037,0.00025662,0.00040272,-0.01421987,0.00240853,0.00232261,-0.00 005184,0.00004058,0.00000969,0.00001000,0.00001366,0.00004140,0.104338 59,0.20579685,0.05311056,0.01911109,-0.02867216,0.00001483,-0.00000232 ,0.00016976,-0.00018524,-0.00003254,-0.00003845,0.00016914,0.00053703, -0.00031118,-0.00017927,0.00010173,0.00002207,-0.07521285,0.00302612,- 0.15281378,-0.00004107,-0.00000754,0.00009038,-0.00006021,0.00014775,- 0.00007642,0.00148719,0.00051781,-0.00064783,-0.00166781,-0.00031663,- 0.00032494,0.00544647,0.00236382,-0.00084877,0.00017356,-0.00020477,-0 .00045089,0.00005934,0.00059248,-0.00006411,-0.00117357,0.00005169,-0. 00026645,-0.02490644,-0.00703251,0.01601060,-0.00001736,0.00004921,-0. 00024773,-0.00017641,-0.00004281,0.00003862,-0.04747681,-0.11994488,0. 63583844,-0.00000063,0.00000371,-0.00003223,-0.01550860,-0.00074374,-0 .01853137,-0.03527459,0.00262312,-0.05099286,-0.00135529,-0.00039104,- 0.00009171,-0.00003022,-0.00009450,0.00035756,-0.00001410,-0.00000913, -0.00001618,0.00003300,-0.00014509,-0.00025528,0.00014286,-0.00006636, 0.00001483,-0.00001166,-0.00000338,0.00000401,0.00357961,-0.00119290,0 .00333504,-0.00001161,0.00033828,-0.00007124,-0.00036768,0.00014357,-0 .00046686,-0.03620765,-0.02358771,0.05060427,-0.00002292,0.00022717,-0 .00012441,0.00017774,0.00002943,0.00006860,-0.32283556,-0.04756282,-0. 05996671,-0.03698243,-0.00127436,-0.03160161,-0.00000780,0.00003794,-0 .00002949,0.68558338,-0.00003102,-0.00001278,-0.00003285,0.00837854,0. 00728517,0.00494492,-0.00644229,0.00722314,-0.00891659,-0.00076512,-0. 00058232,0.00019672,0.00014019,-0.00005723,0.00002602,-0.00003567,-0.0 0000415,0.00001377,-0.00002027,-0.00013785,-0.00003406,0.00002669,-0.0 0000796,-0.00003751,-0.00000289,-0.00000167,0.00000272,-0.00018453,0.0 0391009,0.00257360,-0.00065337,-0.00011263,-0.00029890,0.00070897,0.00 025202,0.00025449,-0.01282230,0.00446906,0.00241557,-0.00000124,0.0000 4827,-0.00004915,0.00002649,0.00019678,0.00006055,-0.06508786,-0.07632 544,-0.00146684,-0.00113907,-0.00017432,-0.00018681,-0.00000585,-0.000 03120,-0.00004910,0.13734504,0.18536235,0.00001281,-0.00000496,0.00000 993,-0.05486196,-0.00388294,-0.03118239,-0.01429635,-0.00012302,-0.006 68808,0.00249466,0.00123606,-0.00099656,-0.00005402,0.00008049,0.00013 368,-0.00000752,-0.00005076,0.00001376,-0.00003000,0.00001897,-0.00002 093,-0.00000595,0.00002118,-0.00001851,-0.00000204,-0.00000113,0.00000 163,0.00004910,0.00188659,-0.00254978,-0.00057539,0.00036935,-0.000117 30,-0.00018568,-0.00038839,-0.00036101,0.00830940,-0.00850701,0.047890 99,0.00000238,0.00006993,0.00000735,-0.00000086,0.00007576,-0.00001722 ,0.00978725,0.01563882,-0.11377929,-0.03123988,-0.00018818,-0.02962418 ,-0.00000439,-0.00000670,-0.00000577,-0.00417660,-0.14648197,0.7036204 1,-0.00001616,-0.00000627,-0.00007274,0.00237269,0.00161273,-0.0025898 9,-0.05060298,-0.02062050,0.02741847,-0.00082944,-0.00054269,-0.000095 54,-0.00008653,-0.00000706,-0.00028219,-0.00020443,0.00000228,-0.00003 651,0.00013784,0.00008133,-0.00002343,0.00003594,-0.00021923,0.0001111 2,-0.00001555,-0.00000495,0.00000668,0.00302999,-0.00057948,-0.0010115 6,-0.00044267,-0.00017567,-0.00038310,-0.00100038,0.00005945,-0.000090 23,-0.00420807,0.01636069,-0.07437281,-0.00015479,-0.00032856,-0.00002 237,0.00014697,0.00022763,0.00032572,-0.06132178,-0.02018527,0.0212590 6,-0.31460311,-0.05524495,-0.02052771,-0.00002446,-0.00002945,-0.00000 838,0.05340078,0.00075261,0.03988852,0.65100283,-0.00002937,0.00001619 ,-0.00004693,0.00157337,-0.00103878,-0.00021250,-0.01127301,0.00310831 ,0.00466807,-0.00074103,0.00023130,-0.00048188,-0.00001224,-0.00014682 ,-0.00009153,-0.00010230,0.00000380,-0.00002408,-0.00005859,-0.0001056 6,-0.00007346,0.00002508,-0.00002572,-0.00000358,-0.00000864,-0.000002 14,0.00000469,-0.00123243,0.00578634,0.00256420,-0.00133858,-0.0005338 5,-0.00040447,0.00139813,0.00008163,0.00016947,0.00616716,0.01163036,- 0.01822831,-0.00016145,-0.00026735,-0.00007164,0.00004093,0.00040359,0 .00013131,-0.02002783,-0.00685953,0.00645982,-0.04078513,-0.07367924,0 .01334703,-0.00002625,-0.00001263,-0.00004195,0.01101913,0.00599071,0. 02245052,0.11244191,0.18307765,0.00001268,-0.00000328,0.00000395,-0.00 266864,-0.00023034,-0.00321944,-0.01018077,-0.00433074,0.01474892,0.00 188137,0.00002632,0.00210647,0.00017442,-0.00008160,0.00002765,0.00002 491,-0.00000848,0.00001011,-0.00001168,0.00004361,0.00002478,-0.000023 08,-0.00001744,0.00003782,-0.00000217,-0.00000087,0.00000159,0.0012712 2,0.00286680,-0.00457622,-0.00049452,-0.00016213,-0.00027018,-0.000396 73,0.00022451,-0.00004646,-0.03452928,-0.00835592,0.00675228,-0.000040 09,-0.00001124,-0.00005282,-0.00002278,0.00013920,0.00006354,0.0217575 8,0.00660390,-0.00579621,-0.08167274,-0.00146674,-0.13474511,-0.000036 32,-0.00000068,-0.00003537,-0.00143511,0.01240626,-0.04286693,0.056804 94,-0.13202833,0.71602989,-0.00004219,-0.00000683,0.00000314,-0.000241 82,0.00001045,0.00029270,-0.00054104,-0.00010093,-0.00011522,-0.000547 56,0.00164033,-0.00072803,-0.19680947,0.08098240,0.10070601,0.00006590 ,-0.00013086,0.00002177,-0.02918976,-0.00236333,0.06703448,-0.10980200 ,0.06569256,-0.02062018,0.00003878,0.00001265,-0.00001696,0.00109944,- 0.00447946,0.00267038,-0.00015815,-0.00035096,-0.00171550,-0.01129093, 0.01000351,-0.00537682,0.00116007,-0.00034512,-0.00017931,0.00042392,- 0.00062127,0.00047001,-0.00043029,0.00005480,-0.00043303,0.00035013,0. 00013520,-0.00061321,-0.00002700,-0.00009230,0.00051625,0.00004995,-0. 00000157,0.00011547,-0.00002225,-0.00004956,0.00004428,-0.00030275,-0. 00000530,-0.00000247,0.41525065,0.00006188,0.00003172,0.00000636,0.000 36545,0.00004295,0.00018201,0.00067921,0.00013551,0.00015372,0.0001607 5,-0.00120626,0.00079346,0.07959353,-0.13632407,-0.03520982,-0.0000384 8,0.00022206,0.00000485,0.02551495,-0.01328900,-0.00485470,0.06340001, -0.28419914,0.11153930,-0.00003559,-0.00001167,0.00001564,0.00221326,- 0.00043671,-0.00205858,0.00001939,-0.00027432,0.00046328,0.01310319,-0 .01556203,-0.01097593,-0.00019459,0.00018684,0.00033783,-0.00020611,0. 00016496,-0.00018265,0.00012191,-0.00005015,0.00027222,-0.00074465,-0. 00068299,-0.00028470,-0.00021064,0.00032833,-0.00058167,-0.00001716,-0 .00002326,-0.00009856,-0.00005848,-0.00006109,-0.00000588,0.00034597,0 .00003835,-0.00001055,-0.10765883,0.54385806,0.00004448,0.00000664,0.0 0001768,0.00004059,0.00019096,-0.00025356,0.00037113,0.00007591,0.0000 7736,0.00013228,-0.00075835,0.00074293,0.10463230,-0.04142135,-0.16313 992,0.00000812,0.00017685,-0.00001332,0.03899839,0.03390170,-0.0671357 0,-0.01843773,0.10867086,-0.15728588,-0.00002478,-0.00000802,0.0000110 0,-0.00101877,0.00055834,-0.00219692,0.00003901,0.00017923,0.00078414, -0.01111650,-0.00285961,0.00931380,-0.00013922,0.00011443,0.00018049,- 0.00016465,0.00026078,-0.00025079,0.00022106,-0.00004897,0.00033355,-0 .00024912,-0.00037610,0.00052676,0.00001412,0.00014189,-0.00029429,0.0 0000200,-0.00001954,-0.00007163,0.00001579,0.00000028,-0.00000130,0.00 012952,0.00002503,-0.00002096,-0.25700203,-0.23499708,0.71651378,-0.17 404525,-0.03059003,0.00317153,-0.00010881,0.00003543,0.00026354,-0.000 34380,-0.00005821,-0.00006993,-0.00014215,0.00077380,-0.00038139,-0.00 021242,0.00029390,0.00014514,-0.00202177,-0.00017282,-0.01128910,-0.00 006002,0.00001566,0.00018682,-0.00011283,0.00024725,-0.00012397,0.0005 5019,0.00017177,-0.00025667,-0.00081535,-0.00154065,0.00025030,0.00337 033,0.00015351,-0.00055944,0.00024360,-0.00027198,-0.00045816,0.000068 72,0.00077417,-0.00013110,-0.00226630,0.00044984,0.00006946,-0.0325316 6,-0.00037935,-0.03531334,0.00013360,0.00006243,-0.00038199,-0.0002210 2,-0.00003497,0.00015414,-0.10224594,-0.01603540,0.03345035,-0.0000794 8,-0.00004014,-0.00000834,-0.00008037,-0.00008502,-0.00003626,0.000206 88,-0.00018935,-0.00013676,0.49373672,-0.03513596,-0.03979695,0.003286 43,0.00002367,-0.00001727,0.00009977,-0.00006068,-0.00000982,-0.000013 52,0.00004448,0.00028022,-0.00015286,-0.00013593,0.00004839,0.00009498 ,0.01168680,0.01084564,0.01291814,0.00001899,-0.00003910,0.00003902,-0 .00001001,0.00005406,-0.00004237,0.00040172,0.00009931,-0.00018243,-0. 00012682,-0.00023042,-0.00024558,-0.00024287,0.00173695,0.00159470,0.0 0020543,0.00007106,-0.00031578,0.00002008,0.00014722,0.00000757,-0.000 03407,-0.00026832,0.00041269,-0.00685699,0.00707161,0.00097818,-0.0000 0897,0.00002117,-0.00013515,-0.00005007,0.00000146,0.00001716,-0.02148 231,-0.07959713,0.06828032,-0.00001419,0.00000061,0.00000235,-0.000005 34,-0.00002133,-0.00000513,0.00003993,-0.00002864,-0.00001890,0.055872 69,0.12352216,0.02549877,0.00812131,-0.04277738,-0.00010074,0.00003111 ,0.00006190,-0.00010474,-0.00001549,-0.00002061,-0.00064140,0.00044077 ,-0.00014911,0.00001083,0.00010345,0.00005392,-0.06548726,0.00150156,- 0.05696190,-0.00002403,0.00005591,0.00006682,-0.00004161,0.00005078,-0 .00001262,-0.00100016,-0.00032308,0.00045122,0.00061584,-0.00079280,-0 .00044074,-0.00049132,0.00140635,-0.00517770,0.00001002,-0.00009054,0. 00006267,-0.00001604,0.00007891,0.00006702,-0.00078600,0.00051164,-0.0 0009756,-0.00612467,0.00683240,-0.02800292,0.00008545,0.00000306,-0.00 008620,-0.00000109,-0.00001416,0.00005299,0.05861194,0.07391229,-0.334 68950,-0.00003019,-0.00000996,0.00000252,-0.00005611,-0.00003167,0.000 00953,0.00005486,-0.00003669,-0.00004055,0.13027362,-0.11332282,0.7161 3590,0.00001560,-0.00000843,0.00011274,-0.00309689,-0.00330192,0.00285 287,-0.25638956,-0.04089173,-0.04383703,0.00138290,0.00096181,-0.00079 357,0.00010495,0.00026220,0.00009462,0.00023896,-0.00001330,0.00006590 ,-0.00014873,0.00006149,0.00035181,-0.00018697,0.00034639,-0.00013509, 0.00003824,0.00001171,-0.00001635,-0.00335220,-0.00087659,0.00042498,0 .00058333,0.00047211,0.00023399,0.00084209,-0.00042601,-0.00015412,0.0 0066175,-0.00326457,0.01553498,0.00004566,-0.00007407,0.00011781,-0.00 030359,-0.00037373,-0.00052554,-0.00645711,0.00906449,-0.03923523,-0.0 4648838,-0.01374601,0.00798053,0.00005699,0.00001691,0.00011421,-0.125 77649,0.00569011,-0.08376680,-0.17501648,-0.05642284,0.12243120,0.0004 1752,-0.00053491,-0.00026690,0.00024095,0.00003924,0.00008412,0.596512 86,0.00001243,0.00000566,0.00003035,-0.00449943,0.00641933,0.00144192, -0.04095314,-0.05009926,-0.00016308,0.00024708,0.00035653,-0.00013391, 0.00007830,0.00010758,0.00013761,0.00007728,-0.00000098,0.00000736,-0. 00001342,-0.00001828,0.00008745,-0.00002587,0.00010440,-0.00005166,0.0 0000741,0.00000224,-0.00000400,-0.00038108,-0.00099624,0.00046657,0.00 025200,0.00029576,0.00018354,0.00013330,-0.00002390,-0.00014092,-0.003 49054,-0.00743242,0.01980333,0.00002626,0.00011344,0.00004835,-0.00007 810,-0.00014120,-0.00014836,0.02376507,0.00501697,-0.01246248,-0.02726 678,-0.00135600,-0.01169138,0.00002010,0.00000792,0.00002804,-0.011241 23,-0.07585463,0.04338801,-0.03929031,-0.09343641,0.07488302,0.0001302 4,-0.00016447,-0.00008209,0.00004821,0.,0.00001909,0.10431698,0.204957 72,0.00000347,-0.00001218,-0.00001052,0.00764558,0.00262264,0.00501298 ,-0.04347675,-0.00012003,-0.08190314,0.00018304,-0.00005269,0.00007436 ,0.00000521,0.00007935,-0.00024159,-0.00005828,0.00001515,-0.00000511, 0.00004071,0.00011449,0.00014833,-0.00007546,-0.00003339,0.00004645,0. 00000384,0.00000105,-0.00000223,-0.00122025,0.00014898,-0.00232019,-0. 00009329,-0.00029676,-0.00006680,-0.00012122,0.00003141,0.00021737,0.0 1617968,0.02039019,-0.06647553,-0.00006423,-0.00027087,0.00008062,-0.0 0007519,0.00004828,0.00005633,-0.09878599,-0.02711103,0.00860452,0.063 08530,0.00190376,0.05729749,0.00000155,-0.00002768,0.00002769,-0.01533 393,0.05977003,-0.31843853,0.05259330,0.05797980,-0.24963642,-0.000054 63,0.00008121,0.00001319,0.00002625,0.00001351,-0.00000074,0.01180890, -0.12781324,0.67580053,0.00691512,-0.00052189,0.00262915,0.00007085,-0 .00000585,-0.00005059,0.00014383,0.00002540,0.00003169,0.00004945,-0.0 0032974,0.00029859,0.00012474,-0.00013481,0.00002548,-0.04397319,-0.00 929792,0.00438200,0.00005629,-0.00001506,-0.00009845,0.00005117,-0.000 14041,0.00006823,0.00299246,0.00076085,-0.00091895,0.00022509,0.000517 44,-0.00016474,-0.00104207,-0.00055230,0.00076589,-0.00015485,0.000153 13,0.00003977,-0.00003827,-0.00025905,0.00005513,0.00053396,-0.0002121 7,-0.00003455,0.00384102,0.00226163,-0.00933019,-0.00007651,-0.0000199 3,0.00008352,0.00007834,0.00002102,-0.00006177,-0.18796654,-0.03346543 ,0.03393170,0.00003518,0.00001793,0.00000809,0.00004209,0.00003026,0.0 0001684,-0.00012321,0.00011546,0.00008341,-0.00881801,-0.00692075,0.01 695050,-0.00010542,-0.00002581,-0.00001365,0.62777560,0.00032539,0.005 77395,0.00277446,0.00002796,-0.00001337,-0.00002154,0.00004608,0.00000 840,0.00001085,0.00008306,-0.00014337,0.00008983,0.00006380,-0.0000410 7,-0.00000038,-0.00488031,-0.00177424,-0.00239543,0.00000998,-0.000010 69,-0.00004191,0.00001868,-0.00005070,0.00002133,0.00076408,0.00058833 ,-0.00042074,-0.00021400,0.00011664,-0.00000086,-0.00019531,0.00079058 ,0.00004296,-0.00001583,0.00000367,0.00001014,-0.00002297,-0.00003813, -0.00000905,0.00033432,-0.00001616,-0.00010664,0.00172503,0.00305893,- 0.00095606,-0.00002908,-0.00000882,0.00002602,0.00001153,0.00001135,-0 .00000568,-0.03632168,-0.07365163,0.02162704,-0.00000325,0.00000083,0. 00000306,0.00000998,0.00000360,-0.00000779,-0.00004057,0.00003004,0.00 003340,-0.00992259,0.00026771,0.00729400,-0.00002756,-0.00000263,-0.00 000588,0.07454334,0.20888481,-0.00120080,0.00208863,-0.00411712,-0.000 06880,0.00001500,0.00004215,-0.00011129,-0.00001922,-0.00002363,-0.000 04410,0.00026678,-0.00019616,-0.00007683,0.00010490,0.00001199,-0.0165 8547,-0.00671530,0.01315321,-0.00003232,0.00001060,0.00006980,-0.00003 884,0.00009343,-0.00004625,-0.00110443,-0.00050247,0.00132142,-0.00005 251,-0.00049514,0.00022035,-0.00042690,-0.00011192,0.00101890,0.000104 15,-0.00010250,-0.00007009,0.00002936,0.00020243,-0.00006199,-0.000217 56,0.00020983,0.00014435,-0.00625730,-0.00042893,-0.00128786,0.0000715 9,0.00000461,-0.00005894,-0.00005220,-0.00001112,0.00005990,0.04562484 ,0.02389255,-0.11909091,-0.00002455,-0.00000619,-0.00000178,-0.0000414 1,-0.00002138,-0.00001060,0.00008613,-0.00007685,-0.00005602,0.0317380 4,0.01048743,-0.01290927,0.00008429,0.00001643,0.00000123,0.03710284,- 0.12621485,0.61713552,0.00003430,0.00005326,0.00000152,0.00005117,0.00 000494,-0.00000314,0.00007890,0.00002095,0.00001780,0.00068650,-0.0027 8956,0.00118629,-0.00550719,0.04562478,-0.01592797,0.00003468,0.000103 94,0.00002400,-0.19125944,0.14649666,0.01040103,-0.15578837,0.00869058 ,0.09395646,-0.00001347,-0.00000458,0.00000636,-0.00000039,0.00209250, -0.00342858,0.00013034,0.00008854,0.00090983,-0.00062313,-0.00165979,0 .00559885,-0.00042641,0.00004819,0.00011621,-0.00018105,0.00023150,-0. 00018852,0.00007488,-0.00004139,0.00015126,-0.00007613,-0.00001512,0.0 0005930,0.00001724,0.00000434,-0.00019781,-0.00001880,-0.00001833,-0.0 0006699,-0.00008273,-0.00003652,-0.00004466,0.00016044,-0.00000340,0.0 0002329,0.01859799,-0.04644100,0.03388594,-0.00010035,-0.00003996,-0.0 0000664,-0.00005565,-0.00006255,0.00010853,0.00005236,0.00001723,-0.00 003550,0.37988392,-0.00003434,-0.00002145,-0.00003296,-0.00010452,-0.0 0002750,-0.00007721,-0.00005406,-0.00001068,-0.00001366,-0.00023030,0. 00407095,-0.00097963,0.02318748,-0.09092223,0.06882195,-0.00005042,-0. 00006813,-0.00002220,0.13170367,-0.26342220,0.00375280,0.01013197,-0.1 0148778,0.00717197,0.00001167,0.00000391,-0.00000523,-0.00048821,-0.00 133752,0.00336522,-0.00007029,0.00000900,-0.00086132,-0.00202790,0.002 62499,0.00251931,0.00042805,0.00009308,-0.00018497,0.00014777,-0.00020 979,0.00017541,-0.00005925,0.00001528,-0.00007931,0.00006738,0.0000523 5,0.00013986,-0.00011666,-0.00009463,0.00008817,0.00003676,0.00000166, 0.00004979,0.00006921,0.00002116,0.00001160,-0.00011974,0.00003584,-0. 00004885,-0.00911267,-0.01215607,0.03447929,0.00007501,0.00002946,0.00 000617,0.00004442,0.00002969,-0.00008552,-0.00004809,-0.00001449,0.000 03034,-0.17084763,0.67966961,-0.00000534,-0.00004368,0.00001720,0.0000 9472,0.00001754,0.00015627,-0.00005848,-0.00001319,-0.00001213,-0.0000 0945,-0.00298181,-0.00006790,0.00335086,0.03846782,-0.02930787,0.00001 224,-0.00006095,0.00001927,0.02588977,-0.01745231,-0.09774116,0.092851 94,0.00968398,-0.21436933,0.00000806,0.00000321,-0.00000413,0.00099074 ,-0.00071221,-0.00009878,-0.00008227,-0.00006960,-0.00031427,0.0060334 9,0.00303122,-0.00767012,0.00004585,0.00008687,0.00011513,0.00009265,- 0.00012968,0.00013957,-0.00004657,-0.00000062,-0.00013381,-0.00007292, -0.00003254,-0.00028790,-0.00011041,-0.00004779,0.00002071,-0.00000106 ,-0.00000863,0.00004448,-0.00004536,0.00001373,0.00004019,0.00000176,- 0.00000434,0.00000444,-0.00125597,0.08396135,-0.06732107,0.00007008,0. 00003837,0.00001396,0.00003512,0.00001279,0.00000334,-0.00002755,-0.00 001672,0.00002035,-0.13509829,-0.27353275,0.60346307,-0.00083943,0.000 39267,-0.00271247,-0.00005169,0.00000964,0.00003879,-0.00009964,-0.000 01716,-0.00002126,-0.00005123,0.00023061,-0.00018173,-0.00007441,0.000 09298,0.00000106,0.00251126,-0.00054817,0.00303233,-0.00003249,0.00000 952,0.00006423,-0.00003571,0.00008713,-0.00004202,-0.00414017,-0.00094 008,0.00155670,-0.00007215,-0.00036939,0.00011198,0.00028959,0.0000552 0,0.00017018,0.00008787,-0.00008914,-0.00005262,0.00002716,0.00017406, -0.00003783,-0.00031588,0.00015289,0.00005920,-0.00420337,-0.00144796, 0.00204193,0.00005531,0.00000981,-0.00005731,-0.00004821,-0.00000999,0 .00004302,-0.03769132,-0.00493649,-0.00773080,-0.00002104,-0.00000890, -0.00000432,-0.00003115,-0.00002252,-0.00000806,0.00007792,-0.00007008 ,-0.00005109,0.00056195,0.00131527,-0.00434473,0.00007379,0.00001710,0 .00000627,-0.23434450,-0.01220776,-0.06129816,-0.00003350,0.00002808,0 .00001803,0.64682152,-0.00035079,-0.00026016,-0.00031250,-0.00001224,0 .00000999,0.00000797,-0.00002135,-0.00000460,-0.00000476,-0.00002950,0 .00005583,-0.00000106,-0.00002350,0.00002130,0.,-0.00161327,0.00158702 ,0.00141512,-0.00000531,0.00001106,0.00002012,-0.00001026,0.00001856,- 0.00000813,-0.00082402,-0.00149682,-0.00031812,0.00004963,-0.00006385, 0.00001783,0.00007203,-0.00023629,0.00008204,-0.00002872,-0.00003665,0 .00002453,0.00000415,0.00003148,-0.00000205,-0.00009909,0.00002512,0.0 0000972,-0.00089060,-0.00011218,0.00014229,0.00002321,-0.00000563,-0.0 0001195,-0.00000474,-0.00000590,0.00000418,-0.00923662,0.00339386,-0.0 0467646,-0.00000282,0.00000636,0.00000242,-0.00000368,-0.00000195,0.00 000253,0.00001229,-0.00001510,-0.00002072,-0.00038090,0.00083170,-0.00 062184,0.00001345,-0.00000056,0.00000052,0.00325455,-0.07254124,0.0235 2550,-0.00000146,0.00000718,0.00000274,0.09177614,0.19821620,0.0002970 2,0.00018987,-0.00057422,0.00001625,-0.00000200,-0.00000804,0.00002317 ,0.00000390,0.00000479,0.00002227,-0.00006591,0.00005019,0.00001240,-0 .00002082,-0.00000167,0.00500995,0.00192174,-0.00146046,0.00000649,-0. 00000143,-0.00001310,0.00000683,-0.00001913,0.00000872,0.00092169,-0.0 0044430,0.00063617,-0.00001442,0.00008753,-0.00003605,0.00015730,0.000 04731,-0.00033865,-0.00003202,0.00001611,0.00001734,-0.00000941,-0.000 03618,0.00001267,0.00000780,-0.00004562,-0.00002269,0.00036767,-0.0000 5301,0.00101610,-0.00001155,-0.00000529,0.00000860,0.00000921,0.000004 49,-0.00001227,0.00537768,-0.00252100,0.01573720,0.00000350,0.00000605 ,0.00000216,0.00000974,0.00000463,0.00000238,-0.00001880,0.00001513,0. 00000865,0.00208001,0.00078366,-0.00062470,-0.00001697,-0.00000591,-0. 00000011,-0.11169722,0.01414217,-0.18256689,0.00000863,-0.00000559,-0. 00000423,0.00261008,-0.16471429,0.68366793,-0.00342715,-0.00070493,0.0 0100618,-0.00003453,0.00000623,0.00000840,-0.00004769,-0.00000851,-0.0 0001081,-0.00003431,0.00013107,-0.00012427,-0.00004255,0.00004738,-0.0 0000973,-0.00069347,-0.00091516,0.00194257,-0.00001504,0.00000656,0.00 003151,-0.00001845,0.00004894,-0.00002543,-0.00240347,-0.00085783,0.00 229365,0.00000929,-0.00017104,0.00006189,0.00027545,0.00004190,-0.0000 7391,0.00005356,-0.00004993,-0.00000378,0.00002317,0.00006930,-0.00002 323,-0.00015514,0.00007330,0.00000879,0.00029236,-0.00026695,0.0017691 1,0.00003123,0.00000582,-0.00001224,-0.00002623,-0.00000284,0.00002403 ,-0.00373820,-0.01226227,0.03690902,-0.00000902,-0.00000671,-0.0000050 1,-0.00001789,-0.00001108,-0.00000550,0.00004397,-0.00004151,-0.000027 91,-0.00217581,-0.00016775,-0.00280182,0.00003556,0.00001003,0.0000040 6,-0.12352310,-0.00257490,-0.02648435,-0.00001884,0.00001836,0.0000092 1,0.03678133,0.01302559,-0.02522551,0.71913861,-0.00119725,-0.00046570 ,0.00026402,-0.00000416,0.00000108,0.00000560,-0.00002238,-0.00000279, -0.00000520,-0.00000903,0.00004092,-0.00000429,-0.00002197,0.00001460, -0.00000850,0.00002710,-0.00026504,0.00160159,-0.00001180,0.00001209,0 .00001995,-0.00000400,0.00002176,-0.00001184,-0.00097381,-0.00170793,0 .00019347,0.00002631,-0.00005682,0.00000777,0.00006243,0.00010524,-0.0 0003570,-0.00003579,-0.00001489,0.00003069,-0.00000214,0.00003297,-0.0 0000312,-0.00005300,0.00002789,0.00000711,0.00025677,-0.00023435,0.000 73763,0.00002727,0.00000060,-0.00001496,0.00000301,-0.00001551,0.00000 150,-0.00656496,0.00037456,0.01270715,-0.00001561,0.00000324,-0.000000 67,0.00000066,0.00000270,-0.00000109,0.00000679,-0.00000938,-0.0000201 9,0.00025886,0.00193284,-0.00162807,0.00001786,-0.00000008,0.00000240, -0.01824040,-0.08717018,0.05798066,-0.00000589,0.00000965,0.00000521,0 .02281360,0.00877561,0.00671954,0.08938809,0.19060331,0.00217742,0.000 22502,0.00007866,0.00003343,-0.00000596,-0.00001701,0.00005245,0.00000 956,0.00001137,0.00008408,-0.00013472,0.00010312,0.00003892,-0.0000522 1,0.00000332,-0.00195538,0.00084487,-0.00310915,0.00001869,-0.00000638 ,-0.00003429,0.00002115,-0.00004825,0.00002159,0.00285683,0.00035161,- 0.00085669,-0.00002434,0.00018329,-0.00005246,-0.00016608,0.00000876,0 .00006358,-0.00006310,0.00004654,0.00001748,-0.00001229,-0.00007407,0. 00001485,0.00015335,-0.00008958,-0.00001324,-0.00014960,0.00028947,-0. 00186108,-0.00002526,-0.00001065,0.00002330,0.00002606,-0.00000081,-0. 00002364,0.01839461,0.00970811,-0.01690206,0.00000756,0.00001093,0.000 00335,0.00001843,0.00001396,0.00000356,-0.00004539,0.00004238,0.000026 40,-0.00326249,-0.00143903,0.00563590,-0.00003885,-0.00001198,-0.00000 406,0.02501557,0.06722154,-0.28019339,0.00001651,-0.00001315,-0.000009 32,-0.05782957,0.00081501,-0.03134899,0.05457032,-0.13449561,0.6238036 2,0.00040058,-0.00018824,0.00142275,0.00001057,-0.00000111,-0.00001066 ,0.00002747,0.00000471,0.00000608,-0.00000886,-0.00005979,0.00005477,0 .00002385,-0.00002604,0.00000314,-0.00363086,-0.00085875,0.00053960,0. 00001100,-0.00000019,-0.00001829,0.00001007,-0.00002579,0.00001373,-0. 00009887,0.00065201,-0.00343502,0.00004617,0.00009964,-0.00003209,-0.0 0018518,-0.00004666,0.00011410,-0.00003170,0.00002619,0.00001896,-0.00 000954,-0.00005065,0.00000969,0.00011708,-0.00003857,-0.00001061,0.001 45989,0.00076743,-0.00187125,-0.00001387,-0.00000485,0.00001566,0.0000 1463,0.00000390,-0.00001112,0.00444887,0.00160414,-0.00748825,0.000005 93,0.00000395,0.00000203,0.00000747,0.00000506,0.00000261,-0.00002441, 0.00002077,0.00001460,0.00034038,-0.00040545,0.00146450,-0.00001972,-0 .00000463,-0.00000306,-0.05844014,-0.00339982,-0.02728244,0.00001061,- 0.00000913,-0.00000596,-0.29647224,-0.07281390,0.10254428,-0.01912469, -0.00989313,0.02437438,0.71452793,0.00009667,0.00013077,0.00046179,0.0 0000320,-0.00000158,-0.00000818,0.00001661,0.00000324,0.00000345,0.000 00398,-0.00003640,0.00000052,0.00001184,-0.00001569,-0.00000359,-0.000 64155,0.00049368,-0.00003706,0.00000296,-0.00000313,-0.00001159,0.0000 0397,-0.00001236,0.00000505,0.00287996,0.00274834,-0.00123680,0.000051 04,0.00007045,-0.00000785,-0.00000362,-0.00018214,-0.00002223,0.000009 51,0.00001572,-0.00000565,0.00000385,-0.00003855,0.00000610,0.00001823 ,-0.00002649,-0.00002052,0.00060108,0.00009995,-0.00048402,-0.00001190 ,0.00000548,0.00001457,0.00000698,0.00000173,-0.00000536,0.00155072,0. 00597094,0.00061972,0.00000352,-0.00000332,-0.00000129,0.00000295,0.00 000516,0.00000120,-0.00000426,0.00001097,0.00001011,0.00007823,-0.0004 6662,0.00070462,-0.00001199,-0.00000085,-0.00000125,-0.01585068,0.0084 5473,-0.02017984,0.00000175,-0.00000442,-0.00000102,-0.05490331,-0.084 40675,0.04687507,-0.01107659,-0.01113240,0.01410993,0.08690430,0.18978 621,-0.00007363,0.00013416,-0.00080571,-0.00001785,0.00000317,0.000016 49,-0.00003758,-0.00000658,-0.00000800,-0.00001028,0.00008434,-0.00007 170,-0.00002832,0.00003445,0.00000165,0.00044611,0.00005029,0.00071206 ,-0.00001269,0.00000235,0.00002427,-0.00001308,0.00003294,-0.00001515, -0.01092095,-0.00260369,0.00395497,-0.00001682,-0.00014257,0.00005717, 0.00004867,-0.00004443,0.00009369,0.00004176,-0.00003099,-0.00002756,0 .00001049,0.00006349,-0.00001306,-0.00012139,0.00005622,0.00003360,-0. 00138328,-0.00059622,0.00079575,0.00001875,0.00000846,-0.00002326,-0.0 0001779,-0.00000541,0.00001666,-0.00703336,0.00073666,-0.00004587,-0.0 0000786,-0.00000651,-0.00000201,-0.00001239,-0.00000704,-0.00000300,0. 00003072,-0.00002593,-0.00001813,-0.00029140,0.00043306,-0.00186086,0. 00002774,0.00000699,0.00000228,0.01513753,-0.01230238,0.05628961,-0.00 001311,0.00000919,0.00000746,0.04160285,0.03571006,-0.15601291,0.02859 016,0.01491387,-0.03756581,0.05997284,-0.13518528,0.62627041,0.0021063 8,0.00047577,-0.00004386,0.00002074,-0.00000480,-0.00000214,0.00002412 ,0.00000413,0.00000555,0.00003147,-0.00005982,0.00005092,0.00002210,-0 .00002398,0.00000990,-0.00072747,-0.00002337,-0.00005439,0.00001113,-0 .00000485,-0.00001621,0.00001011,-0.00002545,0.00001270,0.01016512,0.0 0248398,-0.00323607,-0.00002104,0.00007698,-0.00002869,-0.00008328,0.0 0000606,0.00000799,-0.00002524,0.00002175,-0.00000512,-0.00001019,-0.0 0002682,0.00000895,0.00006357,-0.00003546,-0.00000013,0.00006267,0.000 00349,-0.00066330,-0.00001811,-0.00000250,0.00000329,0.00000925,0.0000 0409,-0.00000924,0.00489012,0.00135147,-0.00573322,0.00000303,0.000001 64,0.00000258,0.00000925,0.00000152,-0.00000042,-0.00002456,0.00002182 ,0.00001442,-0.00249801,-0.00109284,0.00280061,-0.00001809,-0.00000287 ,-0.00000199,0.02283356,-0.01892466,0.07479883,0.00000799,-0.00000796, -0.00000504,-0.06028392,-0.00912404,-0.00359995,-0.29287028,-0.0538846 4,0.04073914,0.03452822,0.02334051,-0.06306227,0.63994432,0.00063340,- 0.00043412,-0.00009948,-0.00000488,0.00000503,0.00000009,0.00000714,0. 00000068,0.00000145,0.00001072,-0.00000451,-0.00002239,0.00000952,-0.0 0000350,0.00000443,0.00017188,0.00006509,-0.00033703,0.00000577,-0.000 00535,-0.00000720,-0.00000039,-0.00000640,0.00000240,0.00023400,0.0014 3945,0.00142381,-0.00000379,0.00000811,0.00001081,-0.00001108,-0.00007 921,0.00000219,0.00002130,-0.00000647,-0.00001596,0.00000463,-0.000006 23,-0.00000056,-0.00000322,-0.00000894,-0.00000540,-0.00014319,0.00028 981,-0.00013955,-0.00001036,0.00000315,0.00000758,-0.00000237,0.000002 29,-0.00000264,0.00080563,0.00606062,0.00205911,0.00001210,-0.00000036 ,-0.00000088,-0.00000183,0.00000225,0.00000455,0.00000438,0.00000290,0 .00000633,-0.00112219,-0.00032567,0.00073080,-0.00000830,-0.00000241,- 0.00000206,-0.00668859,-0.00164895,0.01915995,-0.00000036,-0.00000224, -0.00000056,-0.00780080,-0.00549905,-0.00165665,-0.07165142,-0.0852597 7,0.03548519,0.01163420,0.01048891,0.00152295,0.08972208,0.19922020,-0 .00010007,-0.00019119,-0.00023064,-0.00000430,0.00000194,0.00000328,-0 .00000565,-0.00000110,-0.00000143,-0.00002160,0.00001793,-0.00001519,- 0.00000488,0.00000692,-0.00000203,-0.00079926,-0.00054152,0.00078796,- 0.00000256,0.00000058,0.00000344,-0.00000367,0.00000614,-0.00000304,0. 00438952,0.00280262,-0.00493635,0.00001540,-0.00001433,0.00000346,0.00 002517,-0.00002089,-0.00001634,0.00001329,-0.00000735,-0.00000404,0.00 000291,0.00000335,-0.00000053,-0.00001657,0.00000832,-0.00000147,0.000 19735,0.00005376,0.00044075,0.00000173,0.00000355,-0.00000269,-0.00000 312,0.00000121,0.00000180,-0.00340338,0.00256492,-0.00421651,0.0000015 5,-0.00000189,-0.00000004,-0.00000246,-0.00000077,0.00000104,0.0000078 6,-0.00000538,-0.00000225,0.00147541,0.00044280,-0.00042143,0.00000355 ,0.00000109,0.00000081,0.03322975,0.01161674,-0.01390457,-0.00000228,0 .00000054,0.00000167,-0.00752229,-0.00243490,-0.00120468,0.10110113,0. 04641733,-0.15659628,-0.02368877,0.00863146,-0.03482689,0.00645151,-0. 16306512,0.69055839,-0.00256378,-0.00040255,-0.00054234,-0.00004101,0. 00000871,0.00001869,-0.00006985,-0.00001207,-0.00001525,-0.00007158,0. 00016892,-0.00012910,-0.00005502,0.00006656,-0.00001098,0.00053701,-0. 00024088,0.00072910,-0.00002596,0.00001190,0.00004679,-0.00002597,0.00 006549,-0.00003149,-0.01649848,-0.01130768,0.01743341,0.00001388,-0.00 023587,0.00007020,0.00023831,0.00003383,-0.00001433,0.00006265,-0.0000 6519,-0.00000956,0.00002064,0.00010317,-0.00002217,-0.00019999,0.00010 705,0.00001598,-0.00067108,-0.00041353,0.00164970,0.00004481,0.0000061 6,-0.00002977,-0.00002930,-0.00000720,0.00003029,-0.00343757,-0.001345 87,0.00357021,-0.00001656,-0.00000550,-0.00000327,-0.00002274,-0.00001 214,-0.00000464,0.00005891,-0.00005314,-0.00003867,0.00199333,0.001038 04,-0.00251021,0.00005295,0.00001002,0.00000496,-0.00609400,0.00832933 ,-0.02838597,-0.00002272,0.00002068,0.00001323,0.01683071,-0.00731159, 0.03013702,-0.05874476,-0.01649190,0.01583542,-0.11269056,-0.01487834, 0.01899828,-0.23097188,0.00416210,-0.11844965,0.64020225,-0.00053597,- 0.00006986,-0.00044354,-0.00000218,-0.00000499,0.00001041,-0.00002520, -0.00000455,-0.00000579,-0.00002504,0.00006609,-0.00003118,-0.00002336 ,0.00002481,-0.00000282,0.00064789,-0.00012581,0.00010659,-0.00000454, 0.00000091,0.00001722,-0.00000756,0.00002493,-0.00001090,-0.01126079,0 .01419762,0.00401106,-0.00000954,-0.00008476,0.00002351,0.00008609,0.0 0003071,-0.00002048,0.00000419,-0.00001031,0.00000668,0.00000682,0.000 03935,-0.00000603,-0.00006991,0.00003975,0.00001320,-0.00053042,-0.000 28104,0.00067038,0.00000980,0.00000075,-0.00001158,-0.00001328,-0.0000 0177,0.00000701,-0.00126340,-0.00130573,0.00109783,-0.00000063,-0.0000 0146,-0.00000184,-0.00000621,-0.00000951,-0.00000081,0.00001434,-0.000 01928,-0.00001196,0.00016974,0.00020842,-0.00070498,0.00001616,0.00000 569,0.00000341,0.00868098,-0.00690624,0.00738436,-0.00000766,0.0000083 0,0.00000489,-0.02018237,0.00011140,0.01203115,-0.00378868,0.00973718, -0.01017276,-0.00088043,-0.08188681,0.06878128,-0.00981484,-0.06734084 ,0.01429717,0.08702915,0.18981006,0.00023688,-0.00012482,0.00117601,0. 00002001,-0.00000550,-0.00001728,0.00004209,0.00000732,0.00000895,0.00 001370,-0.00009407,0.00007692,0.00003349,-0.00003916,0.00000180,-0.001 59173,-0.00028573,-0.00009380,0.00001449,-0.00000443,-0.00002718,0.000 01567,-0.00003696,0.00001803,0.01724510,0.00397237,0.01455514,0.000037 76,0.00015707,-0.00004823,-0.00015534,-0.00004264,0.00001287,-0.000039 63,0.00004311,0.00002506,-0.00001154,-0.00007237,0.00001515,0.00014509 ,-0.00006217,-0.00002260,0.00139330,0.00061159,-0.00131759,-0.00002493 ,-0.00000518,0.00002610,0.00002014,0.00000260,-0.00001942,0.00270594,0 .00068482,-0.00240346,0.00001059,0.00000345,0.00000107,0.00001253,0.00 000835,0.00000382,-0.00003485,0.00002958,0.00002209,0.00067373,-0.0002 6062,0.00084922,-0.00003158,-0.00000595,-0.00000279,-0.02906696,0.0073 1070,-0.04854954,0.00001413,-0.00001170,-0.00000771,0.07355363,0.02018 751,-0.01484529,-0.02768647,-0.01808265,0.05142878,-0.02811977,0.06033 212,-0.28275094,-0.07133084,0.02280669,-0.18251082,0.01641558,-0.13452 894,0.59927693,0.00181924,0.00025935,0.00070909,0.00003685,-0.00000727 ,-0.00002008,0.00007065,0.00001228,0.00001549,0.00006432,-0.00015334,0 .00011776,0.00005456,-0.00006389,0.00001030,-0.00067136,0.00006671,-0. 00043122,0.00002648,-0.00001197,-0.00004656,0.00002595,-0.00006345,0.0 0002861,-0.92477423,-0.27682806,0.39182026,0.00000116,0.00022690,-0.00 006717,-0.00021204,-0.00004751,-0.00000864,-0.00005782,0.00006343,0.00 001108,-0.00001759,-0.00010119,0.00002224,0.00019256,-0.00009976,-0.00 002655,0.00095538,0.00047530,-0.00135306,-0.00004233,-0.00000526,0.000 03185,0.00002750,0.00000818,-0.00002873,0.00212383,0.00115554,-0.00259 507,0.00001662,0.00000443,0.00000329,0.00002202,0.00001201,0.00000384, -0.00005582,0.00005088,0.00003607,-0.00093762,-0.00070425,0.00175976,- 0.00005370,-0.00001043,-0.00000568,-0.00548430,-0.00096998,0.00109295, 0.00002025,-0.00001720,-0.00001189,0.01078364,0.00074142,-0.00028017,0 .00161464,0.00184230,-0.01032824,-0.01261049,-0.00985691,0.02593979,-0 .05119666,-0.01190202,0.00877106,-0.23150596,-0.05012117,0.06266132,1. 20858152,0.00057720,0.00004852,0.00019082,0.00001018,-0.00000062,-0.00 000592,0.00002191,0.00000381,0.00000492,0.00002219,-0.00005287,0.00004 049,0.00001793,-0.00002180,0.00000388,-0.00020694,0.00009363,-0.000136 89,0.00000734,-0.00000204,-0.00001375,0.00000857,-0.00002114,0.0000094 6,-0.27682518,-0.12716443,0.12239904,-0.00000601,0.00007071,-0.0000288 1,-0.00007379,0.00002541,0.00000690,-0.00001961,0.00001733,0.00000281, -0.00000791,-0.00002878,0.00000650,0.00006645,-0.00003522,-0.00000238, 0.00029632,0.00008134,-0.00046604,-0.00001022,-0.00000586,0.00000548,0 .00000985,0.00000269,-0.00000847,0.00086133,-0.00067626,-0.00112796,0. 00000178,0.00000392,0.00000266,0.00000722,0.00000420,0.00000016,-0.000 01838,0.00001724,0.00001076,-0.00027896,-0.00012049,0.00058743,-0.0000 1534,-0.00000453,-0.00000190,-0.00098672,-0.00188322,0.00090841,0.0000 0685,-0.00000596,-0.00000468,0.00151927,0.00677791,0.00385969,0.001069 25,0.00812945,-0.00028182,-0.01345439,-0.00564402,0.00989641,-0.008369 04,-0.00078665,-0.00307936,-0.05003612,-0.07506449,0.02829137,0.344593 25,0.20172329,-0.00087492,-0.00016200,-0.00017477,-0.00001860,0.000003 10,0.00000760,-0.00003143,-0.00000553,-0.00000684,-0.00003108,0.000070 65,-0.00005097,-0.00002267,0.00002944,-0.00000415,0.00012685,-0.000090 43,0.00029675,-0.00001259,0.00000484,0.00001915,-0.00001158,0.00002799 ,-0.00001211,0.39183043,0.12239897,-0.21319155,0.00000406,-0.00010034, 0.00002652,0.00008620,0.00002410,0.00001116,0.00002745,-0.00002875,-0. 00000639,0.00000747,0.00004311,-0.00000936,-0.00008075,0.00004485,0.00 000882,-0.00026407,-0.00019185,0.00057808,0.00001875,0.00000521,-0.000 01239,-0.00001306,-0.00000072,0.00001406,-0.00081848,-0.00071567,0.001 15633,-0.00000592,-0.00000488,-0.00000204,-0.00000928,-0.00000772,-0.0 0000274,0.00002433,-0.00002240,-0.00001623,0.00046556,0.00033153,-0.00 082291,0.00002379,0.00000662,0.00000301,0.00081207,0.00077517,-0.00381 510,-0.00000870,0.00000757,0.00000531,-0.00331035,0.00330103,-0.005629 35,-0.00735212,0.00038270,0.00231568,0.03825876,0.01211101,-0.01795407 ,-0.00332374,-0.00530198,0.01567325,0.06233507,0.02822043,-0.11450612, -0.47830602,-0.15908449,0.33545533,-0.00039932,-0.00018092,-0.00101734 ,-0.00264430,0.00075882,0.00199951,0.00015483,0.00003059,0.00004705,-0 .00048110,0.00431149,-0.00162715,0.00002942,-0.00013856,-0.00013460,-0 .00498127,-0.00096209,-0.00373583,-0.00005985,0.00011896,0.00005187,-0 .00004354,-0.00002109,0.00004615,-0.00001697,-0.00000590,0.00000745,0. 00734326,0.00455251,-0.00954861,-0.13618591,-0.06455384,0.10372310,0.0 0011627,-0.00026733,0.00014536,0.00035606,0.00016728,-0.00057704,0.000 08892,0.00067468,0.00063350,-0.02024820,-0.01323125,0.02241734,-0.0017 2040,0.00113210,-0.00178337,-0.00021272,0.00004581,0.00000372,-0.00024 402,0.00001788,0.00097325,-0.00000607,-0.00005467,0.00011937,0.0001764 0,0.00005916,0.00003326,-0.00003955,0.00004182,0.00002578,-0.00047196, -0.00007314,0.00023370,-0.00015021,-0.00003954,0.00007635,-0.00027424, 0.00010404,-0.00042931,0.00004838,-0.00004811,0.00001077,-0.00009420,- 0.00005056,0.00010325,0.00003101,0.00000531,0.00001709,-0.00003438,-0. 00000018,-0.00005600,-0.00000564,-0.00000504,-0.00000325,-0.00001379,0 .00000554,0.00001272,0.00002049,0.00000586,-0.00000991,0.15777098,-0.0 0000364,0.00073925,-0.00060867,-0.00087520,0.00045080,-0.00103649,-0.0 0019984,-0.00001718,-0.00005497,0.00215396,-0.00703594,0.00224917,0.00 027998,0.00019633,-0.00014338,-0.00094539,0.00077664,-0.00030007,-0.00 002847,-0.00016880,-0.00008276,0.00007938,0.00004886,-0.00008978,0.000 00129,0.00000116,0.00000018,-0.01570350,-0.01159839,0.01900457,-0.0633 5998,-0.09392169,0.07742178,-0.00066540,0.00028676,0.00049779,-0.00059 308,0.00081527,-0.00063809,0.01337130,0.00804939,-0.01756691,-0.001807 64,-0.00289387,0.00325013,0.00147110,-0.00029387,0.00198009,0.00028311 ,0.00012778,0.00032684,0.00014733,0.00041911,0.00014980,0.00007673,-0. 00000670,-0.00016963,-0.00027873,-0.00013490,-0.00006256,0.00011955,-0 .00012198,-0.00004101,-0.00023273,-0.00024434,0.00024259,0.00018939,0. 00008781,-0.00014278,-0.00002279,-0.00001639,-0.00006609,-0.00006914,0 .00010927,-0.00007263,-0.00000961,-0.00001637,0.00000684,0.00001470,0. 00000234,0.00000035,-0.00000790,0.00000044,-0.00000463,-0.00000641,0.0 0000116,0.00000034,0.00000354,0.00001136,0.00000208,-0.00000229,-0.000 00598,-0.00000224,0.06671481,0.10572860,-0.00111551,-0.00017932,0.0009 5100,0.00226522,-0.00078798,-0.00050954,0.00006707,-0.00000013,0.00000 848,-0.00068698,0.00261411,-0.00008121,-0.00006976,0.00009713,0.000060 67,-0.00247502,-0.00005017,-0.00130605,-0.00004275,0.00013227,0.000051 04,-0.00007400,0.00004037,0.00000231,-0.00000679,-0.00000210,0.0000033 1,0.00449903,0.00317672,-0.00650792,0.10596317,0.08047702,-0.17682341, -0.00010796,-0.00040141,-0.00002893,0.00014779,0.00011881,0.00014492,0 .01464068,0.00825599,-0.02050927,-0.01070635,-0.00713101,0.00997803,-0 .00051891,0.00021931,-0.00019011,-0.00024194,-0.00002836,-0.00020706,- 0.00043082,-0.00002331,0.00087236,-0.00016830,0.00000959,-0.00009690,0 .00018692,0.00006474,-0.00000667,0.00003015,0.00000421,-0.00001288,0.0 0018577,-0.00005041,-0.00067197,-0.00009095,-0.00007803,0.00014575,-0. 00018523,0.00008182,-0.00021222,0.00000407,-0.00002111,0.00004379,-0.0 0004106,-0.00003559,0.00004634,0.00001363,0.00000133,-0.00000304,-0.00 001372,0.00000083,-0.00002758,0.00000016,-0.00000102,0.00000060,-0.000 00550,0.00000672,0.00000860,0.00000969,-0.00000067,-0.00000556,-0.1103 6635,-0.08264206,0.19604325,-0.00000777,0.00062874,0.00002220,-0.00016 610,-0.00015301,-0.00008368,-0.00012975,-0.00002437,-0.00003211,0.0012 7059,0.00097731,0.00059415,-0.01768720,0.00736822,-0.00030347,-0.00018 714,0.00072951,0.00023242,0.00082853,-0.00162485,0.00106899,0.00039647 ,0.00141961,-0.00077299,-0.00001098,-0.00000490,0.00000457,-0.00353534 ,-0.00253555,-0.00009351,-0.00007655,-0.00004426,-0.00034402,-0.297171 58,-0.05861977,-0.03301209,0.00043404,-0.00019051,-0.00041897,0.000078 78,-0.00012212,0.00001649,-0.00021660,0.00101724,0.00008583,0.00027190 ,0.00018534,0.00009461,0.00010429,-0.00021793,0.00027796,-0.00011202,- 0.00007369,-0.00006301,-0.00007393,0.00002626,-0.00003383,-0.00007837, -0.00002170,-0.00005083,0.00096641,-0.00153967,-0.00260229,-0.00007759 ,-0.00010111,-0.00001098,0.00013554,0.00003048,-0.00000077,0.00004054, -0.00002696,-0.00003137,-0.00078992,0.00104622,0.00057823,-0.00002361, 0.00002094,0.00000911,-0.00002518,0.00003207,0.00002516,0.00001230,-0. 00001546,-0.00001590,0.00001170,-0.00002093,-0.00000920,-0.00002171,0. 00001310,0.00001669,0.00001683,0.00000590,-0.00000732,0.00000023,0.000 11288,-0.00000417,0.32471283,0.00034888,-0.00039526,0.00038119,-0.0002 7168,-0.00045990,0.00013756,-0.00055252,-0.00012973,-0.00012220,0.0011 4236,0.00127606,0.00202325,0.04040719,-0.00529291,0.00340043,0.0007814 1,0.00040845,-0.00009538,-0.00041583,0.00330745,-0.00180801,-0.0002482 8,-0.00370078,0.00082221,-0.00004846,-0.00001517,0.00002074,-0.0215911 5,-0.00567502,-0.00259974,-0.00076101,0.00056632,0.00012610,-0.0642683 2,-0.05960130,-0.00665088,0.00120255,-0.00208226,-0.00348237,0.0002023 7,0.00001520,-0.00006290,-0.00016855,-0.00155520,0.00026364,0.00028375 ,0.00033872,-0.00021579,-0.00069267,-0.00043885,0.00039853,0.00014654, -0.00015411,-0.00013937,-0.00010431,0.00012170,0.00001468,-0.00033878, 0.00023394,-0.00013672,-0.00073621,0.00194557,0.00407714,-0.00014869,- 0.00006202,-0.00001533,0.00043540,0.00009466,-0.00005503,0.00017164,0. 00010886,-0.00009671,0.00153937,-0.00105455,-0.00141874,-0.00010744,-0 .00001240,0.00002520,-0.00005902,-0.00005532,0.00005346,0.00003039,0.0 0001160,-0.00003444,0.00003204,0.00002546,-0.00000223,-0.00008064,-0.0 0002254,0.00004034,0.00007154,0.00001921,-0.00003157,0.00003332,-0.000 03624,-0.00005297,0.05401422,0.07386179,0.00000919,0.00040326,-0.00027 664,0.00100536,0.00044779,0.00090439,-0.00035873,-0.00008866,-0.000062 79,-0.00005912,0.00079572,0.00341668,-0.00787079,0.00219406,0.00027441 ,0.00011889,0.00038189,-0.00014368,-0.00012856,-0.00077997,0.00036359, -0.00018431,0.00071711,-0.00070526,-0.00000160,-0.00000021,0.00000105, -0.02437372,-0.00935206,-0.00653091,-0.00006661,0.00097642,0.00038417, -0.02990213,-0.00558165,-0.05348540,0.00074434,-0.00283313,-0.00287098 ,0.00001934,0.00007942,-0.00012796,-0.00004278,-0.00039640,0.00089859, -0.00045058,0.00034988,-0.00156480,-0.00070456,-0.00026506,0.00020090, 0.00019644,0.00005157,0.00002904,-0.00003937,0.00005767,0.00008560,-0. 00023911,0.00026901,-0.00001458,0.00063994,-0.00098840,-0.00046332,-0. 00017270,-0.00008352,-0.00005534,0.00025734,0.00004053,-0.00005466,-0. 00002630,0.00002013,-0.00000662,-0.00064793,0.00023526,0.00048290,0.,- 0.00001392,0.00000327,0.00001774,-0.00001269,-0.00000437,-0.00000686,0 .00002093,0.00000260,-0.00000862,0.00001925,0.00000557,0.00000492,-0.0 0002816,-0.00000555,-0.00000101,0.00000426,-0.00000164,0.00001839,0.00 007209,0.00003184,0.03686955,0.00832155,0.05391557,0.00010683,-0.00001 136,-0.00016727,-0.00131246,-0.00178716,0.00124735,0.00018563,0.000031 25,0.00005791,0.00150564,-0.00005558,0.00001328,0.00671209,0.00954505, -0.01974944,-0.00019922,0.00016922,-0.00010813,-0.00185749,0.00263938, 0.00048699,0.00005011,-0.00055414,-0.00010380,0.00002061,0.00000682,-0 .00000884,0.00032630,0.00154621,-0.00434310,0.00010788,0.00029370,0.00 075263,-0.09298763,-0.03978527,0.09743210,0.00016023,0.00020337,0.0002 4204,-0.00013243,0.00014068,-0.00012334,-0.00003538,-0.00026003,0.0005 0725,-0.00094976,-0.00014816,-0.00209798,-0.00008018,-0.00000423,0.000 02265,0.00023217,0.00009620,0.00007167,0.00006755,-0.00002383,0.000211 28,0.00014492,0.00001012,0.00004299,0.00057031,0.00055900,-0.00027349, -0.00011019,-0.00019051,-0.00009162,-0.00014389,-0.00006047,-0.0000014 6,-0.00009715,0.00000957,0.00002869,0.00044228,0.00102407,-0.00094670, 0.00003946,-0.00000478,-0.00000732,0.00003614,0.00000730,-0.00002442,- 0.00001750,0.00000308,0.00001147,-0.00001844,-0.00000324,0.00000388,0. 00003683,0.00000425,-0.00001825,-0.00003114,-0.00000887,0.00001325,0.0 0014414,0.00006982,0.00000914,-0.00857524,-0.01008232,0.02566440,0.096 19617,0.00014224,-0.00030134,0.00005568,-0.00133391,-0.00176050,0.0012 8645,0.00008852,0.00001724,0.00004428,0.00070789,-0.00205113,-0.007517 93,-0.01245340,-0.01620809,0.03030672,0.00001821,-0.00001456,0.0000312 8,0.00429924,-0.00362283,-0.00123201,-0.00007146,0.00003310,-0.0002877 8,-0.00000897,-0.00000282,0.00000389,0.00899906,0.01127481,-0.01423324 ,0.00035604,0.00069795,-0.00008301,-0.03325963,-0.08282187,0.07743381, -0.00003933,0.00014320,0.00102048,-0.00017537,0.00003347,0.00013676,0. 00012744,-0.00004700,-0.00012485,-0.00096080,0.00030667,-0.00195706,-0 .00014639,0.00006449,-0.00006382,-0.00010477,-0.00000018,-0.00002221,0 .00002314,-0.00006268,0.00027460,0.00012861,-0.00001860,0.00007885,-0. 00069039,0.00074289,0.00028464,0.00001230,0.00005009,0.00008094,-0.000 08016,-0.00004975,0.00001765,0.00003411,-0.00000925,-0.00001165,-0.000 47575,-0.00086061,0.00193834,-0.00001360,-0.00000264,0.00000468,-0.000 01605,-0.00000019,0.00000875,0.00000701,0.00000130,-0.00000636,0.00000 631,-0.00000476,-0.00000215,-0.00001527,-0.00000684,0.00000747,0.00001 272,0.00000564,-0.00000468,0.00010538,-0.00083067,-0.00044527,-0.00238 201,-0.00161911,0.00443394,0.03625456,0.09835469,0.00003346,-0.0001501 7,0.00017505,0.00220380,0.00151782,0.00112227,0.00013669,0.00003959,0. 00005138,0.00000855,-0.00239957,-0.00522023,0.00143701,0.00370051,-0.0 0641454,-0.00019753,0.00002708,0.00002869,-0.00053428,0.00023587,0.001 30555,-0.00036605,0.00024704,-0.00018114,-0.00000743,-0.00000269,0.000 00336,0.00940209,0.00905876,-0.01607568,0.00007561,0.00083688,0.000264 36,0.08858366,0.08424388,-0.24848723,-0.00009582,-0.00010209,0.0009753 1,-0.00023637,-0.00010570,-0.00002365,0.00030604,-0.00025700,0.0000830 0,-0.00125662,-0.00012155,-0.00182558,-0.00020414,0.00014768,-0.000199 20,0.00000287,-0.00000763,0.00009693,-0.00000819,-0.00010705,0.0001091 0,0.00021871,-0.00001886,0.00007672,0.00060131,-0.00125758,0.00057190, 0.00004034,0.00008781,-0.00003509,-0.00015841,-0.00004731,0.00008907,0 .00002940,0.00000112,-0.00001632,0.00045946,-0.00008735,-0.00008130,-0 .00001180,-0.00000978,0.00000211,-0.00001349,-0.00000902,0.00000894,0. 00000256,0.00000604,-0.00000234,0.00000649,0.00000419,0.00000048,-0.00 001279,-0.00000826,0.00000321,0.00001088,0.00000518,-0.00000457,0.0000 2642,-0.00072917,0.00001955,-0.00154961,-0.00265755,0.00592778,-0.0988 6396,-0.09151161,0.26637235,0.00001676,-0.00002494,0.00010914,-0.00002 232,-0.00001946,0.00004067,-0.00004554,-0.00000406,-0.00001147,0.00031 265,-0.00057908,-0.00036297,-0.00001552,0.00003309,0.00005571,0.000208 85,-0.00034806,-0.00045513,0.00002775,-0.00012527,-0.00003162,0.000035 86,-0.00000285,-0.00002274,0.00000440,0.00000114,-0.00000291,-0.000273 43,-0.00083516,0.00145347,-0.00133472,0.00058406,0.00079404,0.00002530 ,0.00010897,-0.00007127,-0.00019027,0.00009695,-0.00006153,-0.14003069 ,-0.05960798,0.11394282,-0.00007639,0.00068613,-0.00058568,0.00009681, 0.00008464,-0.00005061,0.00003060,0.00007038,0.00015264,0.00008041,0.0 0002788,-0.00007373,0.00005187,0.00000158,-0.00001658,-0.00001532,-0.0 0003344,-0.00000761,0.00000736,-0.00000955,-0.00000847,0.00000642,0.00 002623,0.00003814,0.00003372,0.00000609,-0.00002377,0.00000933,-0.0000 5062,0.00001477,-0.00002074,0.00002762,-0.00002081,0.00000375,0.000037 01,0.00000312,0.00000897,0.00001745,0.00000054,0.00000140,-0.00000941, 0.00000230,-0.00000169,-0.00000554,-0.00000158,0.00000691,0.00000334,- 0.00000253,-0.00000628,-0.00000106,0.00000462,0.00087975,0.00005764,-0 .00017072,0.00000559,-0.00000368,0.00001030,0.00000454,-0.00002619,-0. 00005515,0.14727052,0.00009929,0.00004929,0.00005183,0.00024640,-0.000 08101,0.00005183,0.00001490,0.00000007,0.00000536,0.00044807,-0.001280 43,0.00015823,-0.00003746,0.00003026,0.00004511,-0.00008452,-0.0005732 2,-0.00008906,-0.00000869,0.00005717,0.00003228,-0.00003172,0.00000558 ,0.00001268,-0.00001002,-0.00000328,0.00000495,0.00042539,0.00122582,0 .00007482,0.01321132,0.00805370,-0.01690957,-0.00017432,0.00006092,-0. 00001354,0.00000674,-0.00007563,0.00010220,-0.06157259,-0.08496798,0.0 7643615,0.00037994,0.00082016,0.00077706,-0.00015219,0.00006997,-0.000 20574,-0.00001360,-0.00001479,-0.00002426,-0.00011867,-0.00000828,-0.0 0001931,-0.00001263,-0.00000763,0.00002235,0.00003738,0.00002422,0.000 01640,0.00000184,0.00001299,-0.00000299,-0.00002102,0.00007705,0.00004 885,-0.00002102,-0.00001197,0.00002114,0.00003410,-0.00000604,-0.00002 708,0.00001597,-0.00002762,0.00002261,-0.00002108,-0.00000903,0.000006 20,-0.00000568,-0.00002055,0.00000556,0.00000572,0.00000743,-0.0000075 1,0.00000301,0.00001049,0.00000189,-0.00001597,-0.00000560,0.00000912, 0.00001487,0.00000301,-0.00000780,0.00010009,-0.00258660,-0.00364180,- 0.00000917,-0.00000886,-0.00002120,-0.00001405,0.00011249,0.00009102,0 .06595792,0.09125933,0.00010962,-0.00001281,0.00017790,0.00034072,-0.0 0012574,0.00007446,0.00004798,0.00001060,0.00001665,-0.00068766,0.0009 0809,0.00085487,-0.00000645,-0.00008823,-0.00006323,0.00026672,0.00016 986,0.00087669,-0.00002173,0.00011394,0.00000525,-0.00001629,-0.000032 80,0.00005050,-0.00000138,-0.00000022,-0.00000014,0.00001500,0.0018097 0,-0.00069846,0.01456847,0.00792846,-0.02052457,0.00000628,0.00003587, 0.00001489,-0.00008736,-0.00018058,0.00000526,0.11208338,0.07306663,-0 .18548036,0.00195943,0.00089084,0.00035864,-0.00026889,0.00009248,-0.0 0025439,0.00002328,0.00001343,-0.00006855,-0.00069821,0.00003628,-0.00 004224,0.00003255,0.00001396,0.00003967,0.00003743,0.00001273,0.000033 87,-0.00004957,0.00004058,0.00001976,0.00002723,0.00002260,0.00022656, -0.00003934,-0.00003023,-0.00001411,0.00004657,-0.00000488,-0.00001598 ,0.00003674,-0.00005189,0.00002022,-0.00002264,0.00000620,-0.00000206, -0.00001083,0.00001203,-0.00000971,0.00001792,0.00000304,-0.00000884,- 0.00000061,-0.00000455,0.00000451,-0.00000153,0.00000014,0.00001152,0. 00000471,-0.00000024,0.00000091,-0.00036578,-0.00379689,-0.00295679,-0 .00000269,-0.00004166,-0.00001435,-0.00001061,0.00006970,0.00011698,-0 .12490237,-0.07869349,0.20287344,0.00005202,-0.00020243,0.00024318,0.0 0005545,-0.00009784,0.00008644,0.00001221,0.00000376,-0.00000884,0.000 06870,-0.00025185,0.00019543,0.00001117,-0.00005127,-0.00004028,0.0004 5812,0.00014893,-0.00049320,0.00001374,-0.00002167,-0.00002245,0.00002 604,-0.00003104,0.00001705,-0.00001972,-0.00000632,0.00000875,-0.00025 639,0.00026096,-0.00058301,0.00324440,0.00071786,0.00161548,0.00005058 ,-0.00014333,0.00008980,-0.00057113,0.00089912,0.00054121,-0.26943517, -0.04179229,-0.08873538,-0.00010353,0.00028054,0.00034421,0.00009500,0 .00049961,-0.00011701,-0.00058752,0.00061001,0.00007807,0.00012132,-0. 00008850,-0.00013977,-0.00007872,-0.00005565,-0.00009711,0.00024137,0. 00018708,-0.00000333,-0.00002208,0.00000905,0.00001872,-0.00013233,-0. 00001216,-0.00010695,-0.00007154,-0.00013491,0.00015332,0.00005309,0.0 0001320,-0.00004028,0.00000985,-0.00001226,-0.00001124,-0.00003712,-0. 00000894,0.00001105,-0.00002240,-0.00001249,0.00002241,0.00000718,0.00 000631,-0.00001118,0.00001197,0.00000231,-0.00000458,-0.00002997,-0.00 000905,0.00001374,0.00002766,0.00000875,-0.00001262,0.00052338,-0.0003 2450,-0.00041037,-0.00001261,0.00001321,0.00000619,0.00000603,0.000014 38,0.00001621,-0.01531168,-0.00161800,-0.00704054,0.29157432,-0.000457 19,-0.00021936,-0.00033616,0.00013701,-0.00010670,0.00029150,-0.000334 82,-0.00005702,-0.00006865,0.00025838,-0.00009310,0.00008256,0.0000344 7,0.00007762,0.00002721,-0.00025180,0.00022791,-0.00007281,-0.00001320 ,0.00000265,0.00004029,-0.00002303,0.00002955,-0.00002253,-0.00003883, -0.00001280,0.00001718,-0.00116479,0.00029305,0.00007961,-0.01930676,- 0.00468770,-0.00735411,0.00002901,0.00015880,-0.00010109,0.00031055,-0 .00042935,-0.00012169,-0.03947148,-0.05412653,-0.01525215,0.00119906,- 0.00166903,-0.00256989,0.00033618,0.00021134,-0.00063711,0.00041592,-0 .00026053,0.00031840,0.00004745,-0.00005949,-0.00020581,-0.00015115,-0 .00005319,-0.00005542,0.00004394,0.00004009,0.00007773,0.00005458,-0.0 0003527,-0.00001150,-0.00044634,-0.00002119,-0.00032681,0.00027984,0.0 0000302,0.00011577,0.00012745,0.00005397,-0.00008429,-0.00001000,0.000 00434,0.00001094,-0.00008541,-0.00002225,0.00001363,-0.00004905,-0.000 01672,0.00004744,0.00002318,0.00000915,-0.00002899,0.00002165,0.000000 99,-0.00000499,-0.00006015,-0.00002069,0.00003460,0.00005562,0.0000195 5,-0.00002391,0.00032256,0.00070431,0.00054221,0.00002733,0.00007941,0 .00005942,-0.00003680,0.00000842,-0.00000242,-0.01073820,-0.00242400,- 0.00518524,0.04314261,0.05614614,-0.00024433,-0.00024849,-0.00042869,0 .00003620,-0.00006405,0.00015168,-0.00018638,-0.00002462,-0.00004095,- 0.00001455,-0.00014481,0.00012232,0.00004678,0.00004215,0.00001399,0.0 0050031,-0.00005449,0.00032692,0.00001285,-0.00001156,0.00001283,-0.00 000043,-0.00000594,-0.00000530,-0.00006139,-0.00001976,0.00002676,-0.0 0055548,0.00062607,0.00062638,-0.02317682,-0.00444653,-0.01086188,-0.0 0001350,0.00016085,-0.00008159,-0.00003926,0.00002053,0.00024519,-0.08 742096,-0.01583891,-0.08227865,0.00167381,-0.00317279,-0.00248695,0.00 034807,0.00013888,-0.00042982,0.00012025,0.00015243,0.00031903,-0.0004 5718,0.00023801,-0.00050017,0.00001830,0.00000424,-0.00002598,-0.00004 733,-0.00001164,0.00004134,0.00001891,-0.00001156,0.00000654,-0.000810 20,-0.00004813,-0.00004758,0.00013981,-0.00000762,0.00000150,0.0002380 8,0.00012277,-0.00015037,-0.00000596,0.00000110,-0.00000479,-0.0001563 9,-0.00003491,0.00002043,-0.00006765,-0.00002796,0.00006779,0.00005403 ,0.00001169,-0.00006164,0.00002850,0.00000081,-0.00000654,-0.00009158, -0.00003259,0.00006839,0.00008939,0.00003055,-0.00003789,-0.00021039,0 .00089465,0.00078658,0.00001139,0.00007953,0.00003732,-0.00002635,-0.0 0000758,-0.00001527,0.02128075,0.00267636,0.01038346,0.09758825,0.0206 7248,0.08825780,0.00011078,-0.00001272,0.00014564,0.00004058,-0.000063 87,0.00013948,-0.00016715,-0.00002766,-0.00003893,0.00026170,-0.000244 52,-0.00024290,0.00003885,0.00011354,0.00006874,0.00021777,0.00000663, -0.00006110,0.00001023,-0.00005212,0.00003692,-0.00001027,0.00004147,- 0.00004919,0.00000962,0.00000343,-0.00000471,0.00007180,-0.00035396,0. 00077282,-0.00196595,0.00057847,-0.00026931,-0.00004249,0.00005743,-0. 00018325,0.00009365,0.00024708,0.00018799,-0.08560228,0.08865068,-0.03 160365,0.00001982,-0.00096341,-0.00015075,0.00024534,0.00019737,-0.000 32456,-0.00002169,0.00001671,0.00021849,-0.00003025,0.00011403,0.00000 350,-0.00010666,-0.00003157,-0.00004906,0.00005850,0.00006288,0.000012 60,0.00008343,-0.00005468,-0.00001485,0.00007742,0.00001437,0.00008259 ,0.00012611,-0.00002192,0.00009834,-0.00002950,-0.00000348,0.00002593, -0.00003929,0.00003318,0.00000231,0.00002289,-0.00000679,-0.00000864,0 .00001290,-0.00000133,-0.00001179,-0.00000486,0.00000084,0.00000764,-0 .00000707,0.00000321,0.00000274,0.00001421,0.00000550,-0.00000814,-0.0 0001327,-0.00000620,0.00000654,-0.00007105,0.00011417,-0.00014265,0.00 001818,0.00002254,0.00003940,-0.00001616,-0.00000892,-0.00002107,0.008 16271,-0.01693906,0.00484865,-0.01006247,0.02584822,-0.00845651,0.0884 5251,-0.00023890,0.00010369,-0.00021825,0.00005764,-0.00000177,-0.0000 9597,0.00016799,0.00003247,0.00003368,0.00016117,-0.00019426,-0.000053 54,0.00005565,-0.00056446,-0.00035073,-0.00082888,0.00021806,0.0001640 1,0.00006898,0.00000642,-0.00018604,0.00013836,-0.00020938,0.00012944, 0.00000284,0.00000132,-0.00000115,-0.00080010,-0.00079053,-0.00354768, 0.00698346,-0.01796436,0.00515898,0.00054265,-0.00027600,0.00087311,-0 .00049742,0.00000339,-0.00010610,0.08754211,-0.24593894,0.07199194,0.0 0134020,0.00019074,0.00064923,-0.00002065,0.00000637,0.00015248,0.0000 0854,0.00006897,-0.00005007,-0.00000306,-0.00008704,0.00004036,0.00002 067,0.00000143,-0.00003962,0.00009219,0.00003870,0.00000110,-0.0002617 5,0.00012089,0.00012731,0.00009012,-0.00004375,-0.00010315,-0.00012430 ,-0.00003877,0.00002243,-0.00002091,-0.00000282,-0.00000363,0.00008435 ,-0.00007076,-0.00007169,0.00000339,-0.00000251,-0.00000038,0.00000304 ,0.00000302,-0.00000020,-0.00000446,-0.00000016,0.00000331,-0.00000193 ,0.00000052,0.00000145,0.00000375,0.00000222,-0.00000282,-0.00000456,- 0.00000244,0.00000131,0.00009758,0.00096031,0.00009763,-0.00002056,-0. 00002942,0.00000108,0.00004033,0.00000736,0.00001909,0.00443046,-0.009 61186,0.00313114,-0.00187614,0.00627748,-0.00179070,-0.09725238,0.2676 0767,0.00000841,0.00011442,0.00005234,0.00000829,0.00000309,0.00000553 ,0.00004035,0.00000908,0.00000623,-0.00036343,0.00093615,0.00042612,0. 00014370,-0.00065644,-0.00053248,-0.00012597,0.00018568,0.00000543,0.0 0000451,0.00015740,-0.00011187,0.00009774,-0.00019202,0.00015543,0.000 01415,0.00000438,-0.00000616,-0.00028043,-0.00267430,-0.00527917,0.010 31761,-0.02477735,0.00603747,0.00065325,-0.00067071,0.00093697,-0.0005 0962,0.00000838,-0.00011391,-0.03242171,0.07447945,-0.07208238,0.00071 578,-0.00056208,0.00073868,0.00006306,0.00006552,-0.00000692,0.0000026 7,0.00007048,0.00001312,0.00003557,-0.00009110,0.00015414,-0.00004576, -0.00000888,-0.00004986,0.00010437,0.00006233,0.00002542,-0.00023653,0 .00008544,0.00012286,0.00017546,0.00000101,0.00000912,-0.00003133,-0.0 0004794,0.00007038,-0.00006339,-0.00001939,0.00001992,0.00010965,-0.00 010549,-0.00003901,0.00003182,0.00000864,-0.00000125,0.00001230,0.0000 1175,-0.00001385,-0.00001291,-0.00000733,0.00001175,-0.00000388,-0.000 00779,-0.00000053,0.00002052,0.00001362,-0.00001459,-0.00002061,-0.000 00717,0.00000884,0.00012972,0.00071952,0.00136868,-0.00001887,-0.00000 975,0.00004967,0.00004968,0.00002116,0.00004635,-0.01054418,0.01889507 ,-0.00658114,-0.00319298,0.00985007,-0.00415558,0.03510155,-0.07580821 ,0.07849723,0.00002912,0.00000909,-0.00010404,-0.00005840,0.00005755,- 0.00043184,0.00034653,0.00007025,0.00003839,-0.03532355,0.09605619,0.0 1184497,-0.00087794,-0.00055141,0.00374342,-0.00014960,0.00000385,0.00 004275,-0.00244492,-0.00319672,-0.00134081,0.00176941,0.00068774,-0.00 130400,0.00000031,-0.00000078,0.00000083,0.00121701,-0.02191905,0.0015 3549,-0.00102189,0.00006288,0.00126523,0.00145952,-0.00016766,0.001469 48,-0.00036777,-0.00112204,0.00146658,-0.00010403,0.00023173,0.0000090 6,0.00024067,0.00001174,0.00025234,-0.00078388,0.00020636,0.00048019,- 0.00026627,-0.00012322,0.00058854,0.00004354,-0.00004683,-0.00009035,0 .00027158,-0.00002713,0.00019039,-0.00012945,0.00019699,-0.00031237,0. 00089985,-0.00059375,-0.00034575,-0.00001374,-0.00003129,0.00000952,-0 .00012285,-0.00002416,-0.00024669,0.00000979,0.00000084,-0.00001064,-0 .00252939,0.00179980,-0.00018970,-0.00000496,0.00000429,0.00000949,-0. 00000206,-0.00001345,0.00000062,0.00000434,0.00000015,-0.00000513,-0.0 0000311,0.00000363,-0.00000071,-0.00000596,-0.00000102,0.00000350,0.00 000057,0.00000012,-0.00000072,0.00044501,-0.00019818,0.00009585,-0.000 26457,0.00001207,-0.00046606,-0.00032966,0.00023618,0.00007677,0.00008 933,-0.00015810,-0.00020955,0.00007113,0.00006849,-0.00003629,0.000048 78,0.00002345,-0.00001253,0.03867443,0.00000050,0.00000952,-0.00013963 ,-0.00009525,0.00012681,-0.00069813,0.00082954,0.00017100,0.00013201,0 .07358026,-0.44100021,0.03730356,0.00050340,0.00362037,-0.00355102,-0. 00039895,0.00023221,-0.00025765,-0.00044837,0.00413460,-0.00124353,-0. 00312635,-0.00020518,0.00368032,-0.00004215,-0.00001398,0.00001849,-0. 00222944,-0.01507388,0.00834128,-0.00075065,0.00070954,-0.00029497,0.0 0063205,0.00362457,-0.00259041,0.00100747,0.00040609,-0.00182854,-0.00 021307,0.00021304,-0.00005282,0.00073771,-0.00003602,0.00089965,0.0003 2677,-0.00013039,0.00158641,0.00007679,0.00008472,0.00029607,0.0000706 1,0.00007299,-0.00013647,0.00045398,0.00017880,-0.00031155,0.00023093, 0.00016043,-0.00034894,-0.00245581,0.00123490,0.00175285,-0.00029874,- 0.00004943,-0.00016568,-0.00054584,-0.00013217,-0.00014559,0.00012099, 0.00004749,-0.00009724,0.00315212,-0.00507488,0.00250607,-0.00008311,- 0.00001848,0.00002358,-0.00003749,-0.00002883,0.00004987,0.00002000,0. 00001323,-0.00003171,0.00002105,0.00001005,-0.00000736,-0.00006300,-0. 00002281,0.00003403,0.00005983,0.00001924,-0.00002685,0.00012689,0.000 49435,-0.00032102,0.00013661,0.00012087,0.00039420,0.00026078,-0.00128 338,-0.00085325,0.00013408,-0.00010643,-0.00006468,0.00004155,-0.00007 123,-0.00000279,-0.00003772,0.00020792,0.00000920,-0.07066080,0.447174 33,0.00002689,0.00004176,-0.00004592,-0.00007704,-0.00010888,-0.000115 95,0.00001072,0.00000861,-0.00003756,0.01948752,-0.00029097,-0.0342404 9,0.00331936,-0.00157316,-0.00548244,-0.00003221,-0.00013739,0.0001730 1,-0.00115060,0.00429448,-0.00349570,-0.00201563,0.00099270,0.00111941 ,-0.00000292,-0.00000093,0.00000075,-0.00520166,0.03728295,-0.00840713 ,0.00360850,0.00230971,-0.00580011,-0.00062851,0.00138291,-0.00067667, 0.00006761,-0.00022764,0.00010667,0.00058965,-0.00096875,-0.00018661,0 .00068353,0.00006497,0.00023514,0.00020387,0.00007708,-0.00000322,-0.0 0019277,0.00007029,0.00076274,-0.00012878,-0.00000746,-0.00006881,-0.0 0005189,0.00001655,-0.00009514,0.00012512,0.00010318,-0.00021827,0.000 17541,0.00003619,-0.00023862,-0.00005661,-0.00008016,0.00001537,0.0000 2699,-0.00004831,0.00010782,0.00000561,0.00001725,-0.00000881,0.000740 89,-0.00163838,0.00181498,-0.00000945,-0.00001843,-0.00000092,0.000004 16,-0.00001677,-0.00000408,0.00000497,0.00001247,-0.00000485,-0.000005 51,0.00001214,0.00000401,-0.00000167,-0.00001023,0.00000550,0.00000422 ,0.00000027,-0.00000187,-0.00085567,0.00164125,-0.00046656,-0.00035613 ,-0.00025166,-0.00081559,-0.00018376,0.00037460,0.00068797,-0.00035016 ,0.00006491,0.00045066,0.00000907,0.00009321,0.00003125,-0.00015182,-0 .00016584,0.00019909,-0.01691929,-0.04300825,0.05509935,-0.00000468,0. 00000813,0.00002670,0.00036416,0.00048671,-0.00157857,-0.00169476,-0.0 0062019,0.00088496,-0.00228475,0.00005589,-0.00149923,0.00001521,0.000 02465,-0.00011649,0.00005070,-0.00003363,0.00001924,-0.00010307,0.0001 3592,0.00004959,-0.00008080,0.00005136,0.00002242,0.00000563,0.0000016 9,-0.00000243,-0.00123480,0.00073616,0.00028880,-0.00016215,-0.0000323 5,0.00009518,0.00025678,-0.00033648,0.00031761,0.01167644,0.00328089,- 0.00675558,0.00003698,0.00000448,-0.00000444,-0.00007161,0.00001721,-0 .00012685,-0.00063552,-0.00108132,-0.00147390,-0.16539336,-0.06048534, 0.12763209,-0.00000473,0.00000260,0.00002081,-0.00040640,0.00038891,-0 .00066237,-0.01431623,-0.00939831,0.02068190,0.00004903,-0.00000696,-0 .00001056,0.00002993,0.00000549,0.00001141,-0.00244942,-0.00153455,-0. 00255654,-0.00001427,-0.00000688,0.00001039,0.00001316,-0.00003662,0.0 0003440,0.00000995,0.00000251,-0.00000232,0.00000396,0.00000124,-0.000 00637,-0.00000247,-0.00000144,0.00000411,-0.00000224,-0.00000023,0.000 00117,0.00000769,0.00000197,-0.00000443,-0.00000781,-0.00000219,0.0000 0361,0.00006560,-0.00007765,0.00004090,0.00002138,0.00004015,0.0000002 0,0.00002318,0.00012605,0.00010792,-0.00005515,0.00004215,0.00000758,0 .00001491,0.00000218,-0.00000756,0.00000205,-0.00003519,0.00000546,-0. 00083813,-0.00099638,-0.00066501,0.17596904,0.00001825,-0.00000872,0.0 0001496,-0.00009604,-0.00005568,0.00016972,-0.00024474,-0.00017595,0.0 0011740,-0.00076264,-0.00070429,-0.00120996,0.00003826,0.00012229,-0.0 0001441,0.00002031,-0.00001330,0.00000004,0.00001399,0.00001021,0.0000 3291,-0.00003853,0.00000484,0.00001862,0.00000327,0.00000093,-0.000001 25,0.00007303,-0.00362774,-0.00055694,0.00060278,0.00033564,0.00034549 ,-0.00064231,-0.00003965,-0.00006055,-0.00258090,0.00333476,0.00399967 ,0.00005608,0.00014204,0.00001337,-0.00002569,-0.00016888,0.00000025,- 0.00072403,0.00517637,0.00164607,-0.05986638,-0.06913547,0.06857500,0. 00001283,0.00000472,0.00002513,0.00038278,-0.00121134,-0.00043789,-0.0 0296287,0.00285770,0.00386082,0.00000394,-0.00002330,-0.00000433,0.000 03391,0.00000377,0.00000884,-0.00170394,0.00633057,0.00073965,-0.00001 092,-0.00000431,0.00000727,0.00004176,-0.00003401,-0.00001043,0.000008 90,-0.00000210,-0.00000283,0.00000353,0.00000471,-0.00000209,-0.000002 61,0.00000065,0.00000336,-0.00000128,-0.00000095,0.00000008,0.00000478 ,0.00000090,-0.00000345,-0.00000479,-0.00000154,0.00000160,0.00001747, -0.00001181,0.00000386,0.00004002,-0.00008345,-0.00014802,-0.00000178, 0.00001033,0.00000449,0.00003172,-0.00003282,0.00000050,-0.00011579,-0 .00010482,0.00001650,-0.00004279,-0.00001254,-0.00003832,-0.00075979,- 0.00014191,-0.00053274,0.06802640,0.06111896,0.00001231,-0.00000734,0. 00001726,0.00077816,0.00071249,-0.00204897,-0.00079817,-0.00031548,0.0 0036024,0.00177675,-0.00041387,0.00286520,0.00006571,0.00008104,-0.000 18265,0.00004115,-0.00004154,0.00003889,-0.00001286,0.00028315,0.00016 712,-0.00012470,0.00000651,0.00007365,0.00000480,0.00000147,-0.0000021 6,0.00278279,0.00027583,-0.00170483,0.00003691,0.00009838,0.00002270,- 0.00028708,-0.00002289,0.00005674,0.01725263,0.00927880,-0.01707508,-0 .00002975,-0.00002884,-0.00001312,-0.00004986,0.00000302,-0.00006457,- 0.00334916,0.00115846,-0.00227279,0.12690772,0.06887923,-0.20265901,-0 .00001412,-0.00001268,0.00001371,-0.00057075,-0.00041967,-0.00026206,- 0.00699610,-0.00284034,0.00943458,-0.00002622,0.00003006,0.00000597,0. 00003264,0.00000521,0.00002218,-0.00219671,0.00087572,0.00101446,-0.00 001289,-0.00000530,0.00000919,0.00012014,-0.00012253,0.00003107,0.0000 0928,0.00000074,-0.00000306,0.00000416,0.00000289,-0.00000541,-0.00000 214,-0.00000061,0.00000382,-0.00000205,-0.00000084,0.00000093,0.000006 79,0.00000208,-0.00000358,-0.00000678,-0.00000224,0.00000294,0.0000506 3,-0.00011098,0.00005720,-0.00002964,-0.00007311,-0.00005502,-0.000010 46,0.00008483,0.00010977,-0.00005864,0.00002513,0.00003299,0.00003278, 0.00005111,-0.00000829,0.00001170,-0.00002306,0.00003021,-0.00101691,- 0.00099395,-0.00044504,-0.13503422,-0.07546959,0.21204509,-0.00000510, -0.00000015,-0.00001514,0.00267760,0.00133794,0.00139120,0.00136110,0. 00097969,0.00143136,-0.00072439,-0.00032110,0.00033553,-0.00000746,-0. 00004535,-0.00000580,-0.00001709,0.00000866,-0.00000772,0.00002317,-0. 00001683,-0.00004834,0.00002792,-0.00004179,0.00001411,-0.00000328,-0. 00000096,0.00000146,0.00076309,-0.00017494,0.00088562,-0.00000699,-0.0 0010315,-0.00000994,-0.00003413,0.00013520,0.00004167,-0.00432853,-0.0 0147915,-0.00254400,-0.00000795,0.00001365,-0.00002509,0.00004159,0.00 004803,0.00005115,-0.01250505,-0.00943816,0.02178812,-0.00057788,0.000 43343,-0.00095396,-0.00000532,-0.00000396,-0.00001957,-0.16604080,-0.0 6367661,0.12644643,0.00000538,-0.00038907,-0.00294229,-0.00004752,0.00 004476,0.00003129,-0.00003145,-0.00000452,-0.00000936,0.00973758,0.003 37217,-0.00845331,0.00001093,0.00000533,-0.00000801,0.00001212,-0.0000 0525,-0.00001124,-0.00000791,-0.00000139,0.00000192,-0.00000334,-0.000 00163,0.00000396,0.00000215,0.00000094,-0.00000311,0.00000140,0.000000 41,-0.00000034,-0.00000494,-0.00000183,0.00000327,0.00000477,0.0000014 4,-0.00000217,-0.00001276,0.00001891,-0.00000915,-0.00001082,-0.000042 03,-0.00003955,-0.00001126,-0.00003103,-0.00001965,0.00000150,-0.00000 175,0.00000139,-0.00000071,-0.00001849,-0.00000713,-0.00001175,0.00001 850,0.00000893,-0.00000503,0.00014133,-0.00000272,0.00001862,-0.000033 80,0.00005348,0.16925285,0.00000069,0.00000338,-0.00000336,0.00143776, -0.00372886,-0.00106763,0.00101767,-0.00364646,-0.00127591,0.00005129, -0.00027110,-0.00000563,-0.00000723,-0.00002021,0.00000520,-0.00000312 ,-0.00000362,-0.00000043,-0.00000125,0.00000535,-0.00001875,0.00001016 ,-0.00000341,0.00001151,-0.00000131,-0.00000043,0.00000047,0.00003349, 0.00050465,0.00024566,0.00000881,-0.00000945,-0.00004899,-0.00004322,0 .00000312,0.00004769,-0.00151886,0.00415893,0.00028110,-0.00000194,-0. 00001054,-0.00001574,0.00001508,0.00001284,0.00001632,-0.00269150,0.00 262930,0.00452289,0.00044160,-0.00113982,-0.00047825,-0.00000309,0.000 00310,-0.00000478,-0.06369406,-0.06415240,0.07304311,-0.00030997,0.004 21642,0.00139930,-0.00000937,-0.00000243,0.00000693,-0.00001093,-0.000 00280,-0.00000373,-0.00356934,0.00296146,0.00246497,0.00000388,0.00000 136,-0.00000312,0.00000995,-0.00000210,-0.00000624,-0.00000292,-0.0000 0169,0.00000004,-0.00000129,-0.00000069,0.00000123,0.00000077,0.000000 87,-0.00000089,0.00000070,0.00000011,-0.00000028,-0.00000168,-0.000000 90,0.00000103,0.00000197,0.00000048,-0.00000056,-0.00000954,0.00000279 ,0.00001916,-0.00000028,-0.00000915,-0.00000759,0.00000456,0.00000964, -0.00000329,-0.00000061,-0.00000085,0.00000228,-0.00000088,-0.00000074 ,-0.00000761,-0.00000103,0.00000612,0.00000336,-0.00005536,0.00000833, 0.00000516,-0.00003941,0.00008139,0.00002750,0.06913065,0.05812077,-0. 00000060,-0.00000050,-0.00000295,0.00091809,-0.00115334,0.00127167,0.0 0121188,-0.00132044,0.00229843,-0.00016121,-0.00015038,0.00010065,-0.0 0000138,-0.00001562,0.00000712,0.00000088,-0.00000129,-0.00000138,0.00 000397,-0.00000397,-0.00000862,0.00000581,-0.00000229,0.00000279,-0.00 000052,-0.00000014,0.00000018,-0.00008990,0.00002119,0.00035010,0.0000 3650,-0.00000212,-0.00001103,0.00002001,0.00003538,0.00000943,-0.00236 571,0.00043407,0.00062443,-0.00000200,-0.00000386,-0.00000726,0.000016 73,0.00000091,0.00000736,-0.00572246,-0.00213063,0.00746843,-0.0010344 9,-0.00052859,-0.00026490,-0.00000100,0.00000210,-0.00000233,0.1267828 2,0.07312729,-0.20357648,-0.00307678,0.00133850,-0.00376202,-0.0000044 7,-0.00000186,0.00000318,-0.00000534,-0.00000112,-0.00000260,0.0194454 4,0.00912664,-0.01364334,0.00000192,0.00000077,-0.00000139,0.00000289, 0.00000099,-0.00000339,-0.00000145,0.00000020,0.00000054,-0.00000054,- 0.00000047,0.00000070,0.00000046,-0.00000003,-0.00000067,0.00000034,0. 00000014,-0.00000020,-0.00000069,-0.00000062,0.00000039,0.00000083,0.0 0000030,-0.00000020,-0.00001313,0.00000443,0.00000595,0.00000141,0.000 00199,-0.00000150,-0.00000736,-0.00001195,-0.00000096,0.00000168,-0.00 000028,0.00000242,-0.00000154,-0.00000076,-0.00000155,-0.00000155,0.00 000371,0.00000191,-0.00002038,0.00002002,-0.00000362,0.00007672,0.0000 3973,0.00002635,-0.13686341,-0.07926152,0.20968548,-0.00000141,-0.0000 0004,-0.00001547,0.00018512,0.00025091,-0.00019382,0.00228190,0.001731 18,-0.00077546,-0.00005729,-0.00015955,0.00019497,0.00000809,-0.000046 24,-0.00000168,-0.00002384,0.00000589,-0.00000673,0.00002329,-0.000003 66,-0.00005525,0.00003256,-0.00005975,0.00003014,-0.00000502,-0.000001 57,0.00000230,0.00059570,0.00035392,-0.00125865,-0.00013843,-0.0001618 3,-0.00004839,-0.00036017,0.00011094,0.00003544,-0.00429167,-0.0023634 0,-0.00081409,-0.00001452,0.00001616,-0.00002609,0.00004150,0.00008649 ,0.00007751,-0.00149164,-0.00037457,0.00064707,-0.00553686,0.00494480, -0.02803030,-0.00001311,-0.00000270,-0.00002577,-0.00201697,-0.0023114 5,0.00255970,-0.08746572,0.00897952,-0.09028379,-0.00006596,0.00006495 ,0.00003780,-0.00004172,-0.00000741,-0.00000971,0.00906156,-0.00340302 ,0.01864010,0.00001717,0.00000491,-0.00001317,0.00001873,-0.00001519,- 0.00001407,-0.00001135,-0.00000265,0.00000248,-0.00000546,-0.00000257, 0.00000584,0.00000312,0.00000225,-0.00000399,0.00000232,0.00000106,-0. 00000046,-0.00000752,-0.00000308,0.00000463,0.00000728,0.00000225,-0.0 0000321,0.00000193,-0.00000781,0.00000131,-0.00002501,-0.00011469,-0.0 0007777,0.00001084,0.00000593,0.00001465,-0.00000153,0.00000038,0.0000 0486,0.00000487,-0.00002290,-0.00000502,-0.00001326,0.00002142,0.00001 032,0.00002134,0.00009614,-0.00000655,0.00112999,0.00118880,0.00064968 ,0.00047084,-0.00018685,0.00084956,0.08767394,0.00000001,0.00000142,-0 .00001087,0.00022490,-0.00055561,-0.00014256,0.00160516,-0.00329403,-0 .00153349,-0.00001882,0.00002621,0.00004365,0.00001624,-0.00002329,-0. 00000464,-0.00002022,-0.00000319,-0.00000323,0.00000051,0.00000101,-0. 00000265,0.00000284,-0.00000158,0.00000818,-0.00000137,-0.00000056,0.0 0000050,0.00004825,0.00036829,-0.00020474,-0.00013720,-0.00000616,-0.0 0004564,0.00003790,0.00005378,0.00002558,-0.00246126,0.00570821,0.0009 9633,0.00001351,0.00001126,0.00000340,0.00000155,0.00003190,0.00003387 ,-0.00035330,-0.00063661,-0.00015696,-0.00193663,0.00349972,-0.0060446 0,-0.00000310,-0.00000376,-0.00000207,-0.00241530,0.00378685,0.0020459 3,0.00883082,-0.04168986,0.04468625,-0.00001424,-0.00000154,0.00000246 ,-0.00000961,0.00000016,-0.00000384,0.00377445,0.00286237,0.00957565,0 .00000379,0.00000068,-0.00000384,-0.00000010,-0.00000716,-0.00000947,- 0.00000299,-0.00000035,0.00000084,-0.00000135,-0.00000236,0.00000089,0 .00000065,0.00000060,-0.00000090,0.00000075,0.00000126,0.00000011,-0.0 0000206,-0.00000064,0.00000109,0.00000201,0.00000059,-0.00000069,-0.00 000591,-0.00001668,0.00000446,0.00000945,0.00000872,0.00000344,-0.0000 0449,-0.00000919,-0.00001145,0.00000074,0.00000183,0.00000338,-0.00001 434,0.00000159,-0.00000544,-0.00000440,0.00000206,-0.00000118,0.000016 58,0.00002267,0.00003205,0.00127609,-0.00396273,-0.00099692,0.00014860 ,0.00027963,0.00043493,-0.00860911,0.03354565,-0.00000159,0.00000139,- 0.00000831,-0.00012127,-0.00013629,-0.00021244,-0.00031985,-0.00142511 ,0.00144454,-0.00013351,-0.00005543,0.00001457,-0.00000305,-0.00002786 ,-0.00000230,-0.00001799,0.00000433,-0.00000519,0.00001267,-0.00000527 ,-0.00002705,0.00001528,-0.00002459,0.00001229,-0.00000280,-0.00000087 ,0.00000123,0.00034373,0.00017262,-0.00009408,-0.00007468,-0.00006160, -0.00002576,-0.00007791,0.00006511,0.00002586,-0.00068029,0.00095706,0 .00196689,-0.00000504,0.00001258,-0.00001220,0.00002241,0.00003300,0.0 0004212,0.00085530,-0.00009432,0.00062657,-0.00009388,0.00077254,-0.00 076949,-0.00000526,-0.00000114,-0.00001161,0.00290764,0.00218119,-0.00 118193,-0.08929714,0.04497683,-0.30416090,-0.00002992,0.00003219,0.000 01905,-0.00002011,-0.00000314,-0.00000556,-0.01087110,0.00237175,-0.01 601742,0.00000809,0.00000295,-0.00000627,0.00000263,-0.00000513,-0.000 00904,-0.00000578,-0.00000168,0.00000118,-0.00000265,-0.00000181,0.000 00284,0.00000156,0.00000130,-0.00000200,0.00000126,0.00000073,-0.00000 022,-0.00000401,-0.00000183,0.00000235,0.00000395,0.00000131,-0.000001 74,0.00000223,-0.00000967,0.00000286,0.00000016,-0.00002706,-0.0000195 9,0.00000753,-0.00000203,0.00000056,-0.00000072,0.00000039,0.00000378, -0.00000185,-0.00001470,-0.00000768,-0.00000933,0.00000959,0.00000252, 0.00002727,0.00006207,0.00000974,0.00015998,-0.00115309,0.00034872,-0. 00049116,0.00011627,-0.00057078,0.09790003,-0.04871933,0.31862119,0.00 000055,0.00000351,-0.00000021,-0.00002090,0.00000274,-0.00001366,-0.00 001404,-0.00000500,-0.00000461,0.00003252,0.00008602,-0.00032303,-0.00 664131,-0.01034467,0.01767993,0.00000392,-0.00000688,-0.00000186,0.000 77860,0.00403643,0.00334524,0.00556794,0.00104298,-0.01217272,0.000001 80,0.00000042,-0.00000090,0.00015972,0.00029008,0.00014983,-0.00000446 ,0.00001608,-0.00001750,-0.00033581,-0.00159837,-0.00016732,-0.0000035 8,0.00001655,-0.00000442,0.00000733,0.00000011,0.00000660,-0.00000940, 0.00001075,-0.00000034,0.00002590,-0.00001123,-0.00000004,-0.00000195, -0.00000076,0.00000721,0.00000393,-0.00001121,0.00000101,0.00000518,0. 00000672,0.00000620,-0.00000791,-0.00000741,-0.00000700,-0.09063609,-0 .03012024,0.10731820,0.00000343,-0.00000411,-0.00000005,0.00000565,0.0 0000615,-0.00000788,-0.00000391,-0.00000405,0.00000198,0.00255665,0.00 481718,0.00067575,0.00000200,0.00000784,0.00000220,0.00000207,0.000003 79,-0.00000103,-0.00000025,-0.00000325,-0.00000034,-0.00000091,-0.0000 0244,-0.00000033,0.00000207,0.00000321,-0.00000056,-0.00000247,-0.0000 0096,0.00000116,-0.00000084,0.00000759,-0.00000010,-0.00002413,0.00006 644,0.00008044,-0.00005435,0.00024676,-0.00011581,0.00000015,-0.000000 69,-0.00000308,-0.00000034,-0.00000078,-0.00000144,-0.00000070,-0.0000 0407,-0.00000239,0.00011631,-0.00031961,0.00002166,-0.00000055,-0.0000 0485,-0.00000347,0.00000021,-0.00000306,-0.00000108,-0.00000189,0.0000 0042,-0.00000041,0.08758012,0.00000386,-0.00000013,0.00000074,0.000021 32,-0.00001933,0.00011345,0.00001857,0.00000218,0.00000542,-0.00002113 ,-0.00008039,0.00006721,0.00631629,0.00828521,-0.01708837,-0.00000246, 0.00000381,0.00000025,0.00478197,0.00019590,-0.00092388,-0.01270668,-0 .00603244,0.02032032,-0.00000131,-0.00000049,0.00000053,0.00007218,0.0 0002709,-0.00010487,0.00000382,-0.00001141,-0.00000445,-0.00084474,0.0 0060405,-0.00093117,-0.00000878,0.00000869,0.00003402,-0.00000255,-0.0 0000053,-0.00000039,0.00000595,0.00000064,0.00000459,-0.00006283,-0.00 008023,-0.00016441,-0.00001307,0.00000480,-0.00001608,-0.00000049,-0.0 0000240,-0.00000091,0.00000191,0.00000219,0.00000668,0.00001780,0.0000 0107,0.00000404,-0.03220008,-0.08662070,0.09571820,-0.00000305,-0.0000 0256,-0.00000084,-0.00002160,-0.00000324,0.00000008,0.00000376,0.00000 306,-0.00000192,0.00376505,-0.00302154,0.00404313,-0.00000213,-0.00000 092,0.00000024,-0.00000100,-0.00000298,0.00000070,0.00000063,0.0000007 0,-0.00000079,0.00000058,0.00000124,0.00000022,-0.00000207,-0.00000133 ,0.00000083,0.00000204,0.00000055,-0.00000069,0.00000333,-0.00000757,0 .00000233,-0.00009630,0.00000428,0.00019659,-0.00012589,0.00006245,0.0 0016065,0.00000004,0.00000101,0.00000220,0.00000054,-0.00000137,-0.000 00051,-0.00000135,0.00000191,0.00000179,0.00001520,0.00013414,0.000017 96,0.00000104,-0.00000048,0.00000416,0.00000039,-0.00000020,0.00000017 ,0.00000155,0.00000018,0.00000078,0.03171742,0.08599820,0.00000527,-0. 00000075,0.00000243,0.00000080,-0.00002939,0.00016544,0.00004468,0.000 00786,0.00001077,-0.00003126,-0.00006027,0.00007862,0.00135603,0.00553 396,-0.00789169,-0.00000049,0.00000451,-0.00000230,0.00235765,0.000337 02,0.00244104,0.00094178,0.00173607,-0.00568537,-0.00000141,-0.0000005 1,0.00000054,0.00013660,-0.00007961,-0.00011385,0.00001052,-0.00002633 ,-0.00000814,-0.00062939,-0.00013616,-0.00047026,0.00001527,0.00005379 ,0.00002991,-0.00000536,0.00000024,-0.00000238,0.00000375,0.00000663,0 .00001277,-0.00008609,-0.00013159,-0.00016607,-0.00003742,0.00001289,- 0.00004048,0.00000004,-0.00000685,-0.00000452,-0.00003122,0.00001025,0 .00000258,0.00004038,-0.00000137,-0.00000082,0.10971356,0.09294956,-0. 26874780,-0.00000624,-0.00000454,-0.00000267,-0.00005018,-0.00001032,0 .00001070,0.00000493,-0.00000010,-0.00000359,0.00182544,0.00250482,0.0 0164734,-0.00000345,0.00000542,0.00000267,-0.00000154,0.00000067,0.000 00180,0.00000130,-0.00000222,-0.00000215,0.00000090,-0.00000100,-0.000 00043,-0.00000235,0.00000061,0.00000155,0.00000206,0.00000070,-0.00000 080,0.00000270,-0.00000906,0.00000088,-0.00004668,-0.00003459,0.000200 88,0.00024035,-0.00032465,0.00024862,-0.00000057,0.00000120,0.00000226 ,-0.00000040,-0.00000324,-0.00000260,-0.00000364,0.00000217,0.00000153 ,0.00001051,0.00010238,0.00005546,0.00000081,-0.00000291,0.00000582,0. 00000251,-0.00000648,-0.00000013,0.00000299,0.00000020,0.00000221,-0.1 1619966,-0.10252779,0.27812839,-0.01068534,0.00188433,-0.01571429,-0.0 0002614,0.00000716,0.00001092,-0.00003454,-0.00000591,-0.00000762,0.00 004017,0.00010474,-0.00006713,-0.00002317,0.00003489,-0.00000441,0.001 95660,-0.00156226,0.00238279,-0.00001264,0.00000457,0.00002166,-0.0000 1305,0.00002725,-0.00001392,-0.00000605,0.00000250,0.00000541,0.000026 90,-0.00023495,-0.00000363,0.00031871,-0.00019797,-0.00128344,0.000024 95,-0.00003537,-0.00000116,0.00001428,0.00004738,-0.00000233,-0.000421 55,0.00018122,-0.00007600,-0.00481858,-0.00171313,0.00249055,0.0000302 6,0.00000187,-0.00000969,-0.00000709,-0.00000499,0.00001664,0.00940873 ,0.00083008,0.00517191,-0.00000764,-0.00000302,-0.00000241,-0.00001467 ,-0.00000646,-0.00000039,0.00002920,-0.00002076,-0.00001697,-0.1694930 8,0.00325591,-0.15326728,0.00002601,0.00000590,0.00000030,-0.00053447, 0.00070739,-0.00074573,-0.00001006,0.00001126,0.00000374,-0.00072436,- 0.00027225,0.00084595,0.00012513,0.00004025,-0.00009553,0.00005592,0.0 0012594,-0.00010832,-0.00007983,-0.00001647,-0.00010158,-0.00000458,-0 .00004605,0.00007733,0.00002211,-0.00000597,-0.00002267,0.00022334,0.0 0014689,-0.00007625,-0.00002101,-0.00000797,0.00001640,0.00002681,-0.0 0001257,-0.00000975,0.00002235,-0.00000520,-0.00003887,-0.00000642,-0. 00011285,-0.00011482,0.00001963,-0.00001281,0.00001837,0.00000867,-0.0 0001992,-0.00001019,0.00000243,0.00000218,0.00000223,-0.00000279,-0.00 000098,-0.00000074,-0.00000369,-0.00000088,-0.00000204,0.00000014,-0.0 0000093,-0.00000121,0.17636028,-0.00303346,-0.00191637,-0.00547700,-0. 00000653,0.00000928,0.00003972,-0.00003921,-0.00000653,-0.00000793,-0. 00004485,0.00006310,-0.00000300,0.00002683,0.00001738,0.00001452,-0.00 063363,0.00618499,0.00304897,-0.00000371,0.00000853,0.00000724,-0.0000 0591,0.00000614,-0.00000132,0.00002564,-0.00001817,-0.00001534,-0.0004 1368,-0.00022849,-0.00031485,-0.00051611,0.00218981,0.00036817,-0.0000 6100,-0.00007837,-0.00003906,-0.00000763,0.00014459,-0.00001207,0.0005 8221,0.00001398,0.00017946,-0.00228889,0.00002017,0.00097447,0.0000152 3,-0.00000532,-0.00005351,-0.00003354,-0.00001583,0.00000851,0.0058346 3,0.00057048,0.00261310,-0.00001120,-0.00000099,-0.00000191,-0.0000120 0,-0.00001152,-0.00000542,0.00000681,-0.00000715,-0.00000511,0.0028383 9,-0.02604964,0.01549019,0.00002636,0.00000358,0.00000413,0.00074869,- 0.00255330,-0.00095220,-0.00000044,-0.00000130,0.00000197,-0.00009825, 0.00005664,0.00018932,-0.00005261,-0.00005507,0.00007428,-0.00000249,- 0.00041987,-0.00012176,0.00002370,0.00019079,0.00005106,-0.00000182,0. 00006401,-0.00005516,-0.00004603,0.00008391,0.00003042,0.00007750,-0.0 0005098,-0.00008752,0.00002088,0.00002251,-0.00000992,-0.00000727,0.00 000515,0.00000377,0.00000810,-0.00002558,-0.00006643,0.00001844,0.0001 3434,0.00012081,0.00000095,-0.00001443,-0.00002178,0.00001823,-0.00002 777,-0.00001460,-0.00000034,0.00001233,0.00000368,-0.00000334,-0.00000 205,-0.00000084,-0.00000456,-0.00000189,-0.00000223,0.00000122,0.00000 048,0.00000004,-0.00265606,0.02106267,0.00650463,-0.00085161,0.0072505 7,0.00000602,-0.00000128,-0.00000327,0.00000996,0.00000162,0.00000213, -0.00013012,-0.00000575,0.00001867,0.00001199,-0.00001126,0.00000194,- 0.00136918,0.00217253,-0.00415442,0.00000390,0.00000470,-0.00000423,0. 00000280,-0.00000841,0.00000577,-0.00007721,-0.00002447,0.00001971,0.0 0005437,0.00010915,-0.00006381,-0.00034387,0.00019472,0.00111402,-0.00 002329,0.00000695,0.00000085,-0.00000457,-0.00002335,0.00000086,0.0003 0172,-0.00006136,0.00007537,0.00504990,0.00166030,-0.00205152,-0.00001 002,-0.00000158,0.00000267,-0.00000082,-0.00000044,-0.00000676,-0.0181 6850,-0.00229740,-0.00664534,0.00000055,0.00000178,0.00000111,0.000003 78,0.00000320,0.00000123,-0.00001056,0.00000652,0.00000551,-0.15165795 ,0.01597551,-0.23776602,-0.00000751,-0.00000208,0.00000059,-0.00031849 ,-0.00073741,0.00027297,0.00000335,-0.00000585,-0.00000071,-0.00027279 ,0.00015175,-0.00052760,0.00007658,0.00002188,-0.00003852,0.00016520,- 0.00014487,0.00034422,-0.00002121,0.00002964,0.00005881,-0.00012741,-0 .00004067,0.00006225,0.00009503,0.00002810,0.00001872,-0.00015102,-0.0 0007597,-0.00000115,0.00001797,-0.00000837,-0.00001530,-0.00001378,0.0 0000778,0.00000550,-0.00000914,0.00000497,0.00005252,-0.00000489,0.000 07055,0.00009781,-0.00000942,0.00000354,-0.00001426,-0.00000124,-0.000 00932,0.00001215,0.00000022,0.00000070,0.00000171,0.00000065,0.0000005 1,0.00000029,0.00000105,0.00000006,0.00000047,-0.00000031,0.00000016,0 .00000036,0.15947260,-0.01625755,0.24119199,0.00000536,-0.00000825,0.0 0000455,0.00002490,0.00000869,0.00001148,0.00001336,0.00000295,0.00000 280,0.00005404,-0.00002641,0.00003412,0.00098851,0.00627030,0.00196460 ,-0.00000962,0.00000471,-0.00000091,0.00009040,0.01190469,-0.01666167, 0.00054981,-0.01626892,0.01174110,-0.00000099,-0.00000057,0.00000048,- 0.00000937,0.00007426,-0.00019502,-0.00000096,0.00000287,0.00006003,0. 00139186,0.00039861,-0.00055608,-0.00002294,0.00000873,0.00001261,-0.0 0001475,0.00001228,-0.00001457,0.00002118,-0.00000451,0.00001224,-0.00 001438,-0.00001017,-0.00002289,0.00000361,0.00000310,-0.00001013,0.000 00350,-0.00000358,0.00000183,-0.00000255,0.00000087,-0.00000275,0.0000 1129,0.00000076,0.00000240,0.00000444,0.00232494,0.00582731,-0.0000046 1,0.00000220,-0.00000491,-0.00001371,-0.00000403,0.00000719,0.00000486 ,-0.00000023,-0.00000381,-0.04534653,0.00878593,0.00720951,-0.00000213 ,0.00000161,0.00000134,-0.00000193,-0.00000015,0.00000161,0.00000069,- 0.00000053,-0.00000117,0.00000125,-0.00000099,-0.00000048,-0.00000231, -0.00000009,0.00000088,0.00000165,0.00000068,-0.00000055,0.00000326,-0 .00001361,0.00000230,-0.00000745,-0.00016087,0.00015053,-0.00019826,0. 00035464,-0.00006282,-0.00000090,0.00000365,0.00000409,0.00000109,-0.0 0000104,-0.00000007,-0.00000149,0.00000743,0.00000718,-0.00011912,0.00 004572,-0.00005957,-0.00000124,0.00000199,0.00000221,0.00000058,-0.000 00022,-0.00000028,0.00000119,0.00000075,0.00000093,0.00091033,-0.00063 672,0.00041707,-0.00000097,-0.00000078,0.00000044,0.04168898,-0.000001 35,0.00000288,-0.00000205,-0.00002856,-0.00002246,0.00000564,-0.000036 91,-0.00000642,-0.00000851,0.00004860,-0.00015552,-0.00010722,0.005395 09,-0.00104581,0.00055145,0.00000175,-0.00000890,0.00000191,-0.0034280 9,-0.01454876,0.01476877,-0.00192494,0.00497854,-0.00451346,0.00000279 ,0.00000082,-0.00000127,0.00004689,0.00025288,0.00001872,-0.00002547,0 .00000120,-0.00001314,-0.00042514,0.00039827,0.00130298,0.00002398,-0. 00001763,-0.00000681,0.00001521,-0.00001067,0.00001857,-0.00002601,0.0 0000103,-0.00002724,0.00003271,0.00000831,-0.00002612,-0.00000581,-0.0 0001691,0.00001509,0.00000642,0.00000051,0.00001083,-0.00001828,0.0000 0275,-0.00000355,-0.00001268,0.00000447,0.00000141,0.00282631,0.002194 79,-0.00010922,0.00001427,-0.00000416,0.00000194,0.00002441,0.00000077 ,0.00000967,-0.00000987,-0.00000377,0.00000594,0.01043125,-0.20685139, 0.15285057,0.00000566,0.00000407,-0.00000028,0.00000330,0.00000244,-0. 00000280,-0.00000165,-0.00000155,0.00000163,-0.00000184,-0.00000053,0. 00000043,0.00000444,0.00000160,-0.00000251,-0.00000410,-0.00000115,0.0 0000173,0.00000550,-0.00000079,0.00000473,-0.00001988,-0.00007819,0.00 007126,0.00025378,-0.00035520,0.00002075,-0.00000220,0.00000080,-0.000 00113,-0.00000260,0.00000171,-0.00000031,0.00000204,-0.00001083,-0.000 00789,-0.00014903,0.00017786,0.00014713,0.00000579,0.00000310,0.000010 08,-0.00000380,-0.00000126,-0.00000115,-0.00000515,-0.00000004,-0.0000 0213,0.00006271,0.00054535,0.00012841,0.00000212,0.00000080,-0.0000005 9,-0.01308165,0.21455825,0.00000116,0.00000004,-0.00000103,-0.00000296 ,-0.00000829,0.00000947,-0.00000198,-0.00000071,-0.00000047,0.00004285 ,0.00002927,-0.00002860,0.00303616,-0.00098279,0.00383033,-0.00000535, 0.00000139,-0.00000122,-0.00208447,-0.00518902,0.00402680,-0.00207723, 0.01482148,-0.01377690,0.00000024,-0.00000005,-0.00000008,-0.00004346, 0.00015120,-0.00006185,-0.00000501,0.00000742,0.00002969,0.00013379,0. 00021242,0.00083359,0.00000319,0.00000117,0.00000228,-0.00000437,0.000 00570,-0.00000393,0.00000230,-0.00000011,0.00000256,-0.00000027,-0.000 00660,-0.00001966,-0.00000406,-0.00000755,-0.00000518,0.00000503,-0.00 000178,0.00000308,-0.00000623,-0.00000015,-0.00000316,0.00000318,-0.00 000022,0.00000126,0.00530096,0.00061353,-0.00173830,0.00000088,-0.0000 0298,-0.00000159,-0.00000141,0.00000075,0.00000559,-0.00000095,-0.0000 0056,0.00000037,0.00588734,0.15461847,-0.19062766,0.00000053,0.0000020 7,0.00000064,0.00000026,0.00000062,-0.00000028,-0.00000009,-0.00000073 ,-0.00000017,-0.00000032,-0.00000035,0.00000010,0.00000040,0.00000019, -0.00000040,-0.00000040,0.00000010,0.00000017,0.00000380,-0.00000143,0 .00000196,-0.00002755,-0.00004663,0.00008813,0.00006570,-0.00015717,0. 00008081,-0.00000034,0.00000051,0.00000054,-0.00000027,-0.00000026,0.0 0000032,0.00000017,0.00000151,0.00000176,-0.00009082,-0.00001010,-0.00 002733,0.00000023,0.00000212,0.00000434,-0.00000055,-0.00000073,-0.000 00024,-0.00000116,0.00000135,0.00000082,-0.00024631,0.00105976,0.00009 158,0.00000020,0.00000021,-0.00000019,-0.00988295,-0.16511287,0.197282 05,0.00000287,-0.00004732,0.00016123,0.00000807,-0.00000228,-0.0000048 2,0.00001468,0.00000251,0.00000320,0.00001262,-0.00003425,0.00002470,0 .00000992,-0.00001371,-0.00000124,0.00037240,0.00005481,0.00010776,0.0 0000417,-0.00000218,-0.00000881,0.00000519,-0.00001243,0.00000579,-0.0 0051834,-0.00003037,-0.00007090,0.00000521,0.00005558,-0.00001225,-0.0 0004220,-0.00001312,0.00002723,-0.00001041,0.00001446,0.00000412,-0.00 000434,-0.00002376,0.00000515,0.00005188,-0.00002430,-0.00000456,0.000 10384,-0.00002807,0.00016885,-0.00000901,-0.00000089,0.00000741,0.0000 0671,0.00000139,-0.00000611,0.00054707,0.00060997,0.00023461,0.0000031 1,0.00000140,0.00000076,0.00000442,0.00000341,0.00000101,-0.00001104,0 .00000960,0.00000728,-0.00112595,-0.00008329,-0.00027632,-0.00001080,- 0.00000268,-0.00000121,0.00613397,0.00797921,-0.02494943,0.00000459,-0 .00000366,-0.00000242,-0.05812856,-0.00577216,0.00604052,-0.00430788,- 0.00118848,-0.00258743,0.00170890,-0.00884612,0.02835453,-0.00094394,0 .00006201,-0.00006581,-0.00394244,-0.00247332,0.00135130,0.00032076,-0 .00044772,0.00130272,0.00000153,-0.00000191,0.00000391,0.00000228,0.00 001349,0.00000192,-0.00000334,0.00000250,0.00000200,-0.00000181,0.0000 0181,0.00000039,0.00000597,0.00001485,0.00002097,-0.00000295,-0.000000 07,-0.00000442,-0.00000041,0.00001223,0.00000014,-0.00000132,-0.000001 06,-0.00000133,0.00000104,0.00000040,0.00000015,0.00000170,0.00000037, 0.00000083,-0.00000044,0.00000043,0.00000048,-0.00179985,-0.00031981,0 .00098490,0.00000040,-0.00000081,-0.00000005,0.06024510,0.00007099,-0. 00019679,-0.00008412,0.00000002,-0.00000007,0.00000032,0.00000051,0.00 000006,0.00000001,0.00000197,-0.00000406,-0.00000099,0.00000212,-0.000 00218,0.00000085,0.00003298,-0.00009142,-0.00003853,0.00000112,-0.0000 0058,-0.00000121,-0.00000002,-0.00000189,0.00000037,-0.00012241,-0.000 23334,-0.00005002,-0.00001183,0.00000222,-0.00001048,-0.00001740,0.000 07538,0.00001075,-0.00000141,-0.00000071,-0.00000207,-0.00000028,0.000 00322,0.00000091,0.00001462,-0.00000487,0.00000149,-0.00000431,-0.0000 0109,-0.00003582,-0.00000178,-0.00000116,-0.00000171,-0.00000026,-0.00 000033,-0.00000062,0.00047652,-0.00276374,-0.00086592,-0.00000038,-0.0 0000093,0.00000029,0.00000060,-0.00000117,-0.00000045,-0.00000044,0.00 000173,0.00000193,-0.00024458,0.00009557,0.00016643,-0.00000017,0.0000 0117,0.00000027,-0.00046987,0.00313198,0.00008532,0.00000076,-0.000001 25,-0.00000009,-0.00587008,-0.06375367,0.08465212,-0.00092939,0.006083 85,0.00127485,0.00003326,0.00130085,0.00851328,0.00006651,-0.00104949, -0.00047214,-0.00250387,0.00654433,0.00195111,0.00002811,0.00048538,0. 00048826,0.00000369,0.00000155,0.00000183,0.00000155,-0.00000068,-0.00 000107,-0.00000149,-0.00000028,0.00000048,-0.00000476,0.00000125,-0.00 000128,0.00000074,0.00000322,0.00000678,-0.00000075,-0.00000106,-0.000 00060,0.00000140,0.00000157,0.00000266,0.,0.00000037,0.00000013,0.0000 0012,0.00000004,-0.00000003,0.,0.00000026,0.00000010,0.,0.00000024,-0. 00000009,-0.00051162,0.00074052,0.00017309,0.,-0.00000021,-0.00000006, 0.00893605,0.05436838,-0.00016526,-0.00017398,0.00024494,-0.00000034,- 0.00000012,0.00000053,-0.00000004,-0.00000003,0.00000009,-0.00000415,0 .00000093,0.00000045,-0.00000019,-0.00000050,-0.00000103,-0.00031294,- 0.00015110,0.00005867,-0.00000020,0.00000030,0.00000048,-0.00000051,-0 .00000024,0.00000014,0.00024781,-0.00000048,-0.00009372,0.00000618,0.0 0000245,-0.00000179,-0.00004429,0.00001180,0.00005203,-0.00000076,0.00 000021,0.00000035,-0.00000037,-0.00000099,0.00000025,0.00001707,0.0000 0127,0.00000426,0.00021060,0.00002750,0.00002141,-0.00000046,0.0000006 7,-0.00000044,0.00000006,0.00000079,-0.00000004,0.00140842,-0.00049983 ,-0.00055806,-0.00000011,-0.00000034,0.00000028,-0.00000009,-0.0000007 0,-0.00000028,-0.00000004,0.00000010,0.00000044,0.00042613,0.00007540, -0.00017500,0.00000001,0.00000029,-0.00000018,0.00238873,0.00500040,-0 .01197484,0.00000068,0.00000002,0.00000010,0.00704773,0.08461795,-0.31 304632,-0.00338251,0.00123457,0.00050700,-0.00120622,0.00325639,-0.007 91832,-0.00028339,-0.00050411,0.00032431,0.00157691,0.00198231,0.00201 841,-0.00027937,0.00022880,-0.00024698,-0.00000927,0.00000103,-0.00000 772,0.00000059,-0.00000090,-0.00000100,-0.00000011,-0.00000046,0.00000 010,-0.00000194,-0.00000064,0.00000054,-0.00000051,0.00000256,0.000004 84,-0.00000026,-0.00000039,-0.00000079,-0.00000068,-0.00000073,-0.0000 0096,0.00000026,-0.00000004,0.00000016,-0.00000006,0.,-0.00000005,0.00 000005,0.00000005,0.00000005,-0.00000006,0.00000009,-0.00000006,0.0012 7994,0.00036148,0.00060159,-0.00000007,-0.00000011,-0.00000008,-0.0095 5584,-0.09403301,0.33057034,-0.00007812,-0.00003468,-0.00004276,0.0000 0456,-0.00000099,-0.00000468,0.00001059,0.00000175,0.00000217,0.000042 75,-0.00002665,0.00001189,0.00000608,-0.00000875,0.00000198,-0.0011850 8,-0.00079520,0.00198483,0.00000453,-0.00000470,-0.00000847,0.00000410 ,-0.00000839,0.00000282,-0.00021397,-0.00007803,0.00027501,-0.00001899 ,0.00002271,0.00000994,-0.00001412,-0.00001434,0.00000272,-0.00000887, 0.00000743,0.00000352,-0.00000025,-0.00001166,-0.00000182,0.00002132,- 0.00001598,-0.00000493,-0.00012695,-0.00000304,0.00012452,-0.00000417, -0.00000119,0.00000914,0.00000511,-0.00000189,-0.00000551,-0.00115182, 0.00031878,0.00005962,0.00000294,0.00000225,-0.00000048,0.00000353,0.0 0000401,0.00000099,-0.00000759,0.00000700,0.00000447,0.00009776,0.0000 6674,-0.00031581,-0.00000835,-0.00000353,-0.00000179,0.00580167,-0.000 05446,0.00121260,0.00000188,-0.00000064,-0.00000264,0.00100397,-0.0012 8327,0.00088334,-0.24975284,0.00221612,-0.13586376,0.00018288,0.000091 35,0.00057005,-0.01739729,0.00074520,-0.01543159,-0.00195476,-0.002471 27,0.00246656,-0.00064601,0.,-0.00079797,0.00000914,0.00000349,0.00000 531,0.00000638,0.00000827,-0.00000196,0.00000041,-0.00000018,0.0000002 5,-0.00000257,0.00000029,-0.00000663,0.00000670,0.00000714,0.00000644, -0.00000170,0.00000179,-0.00000308,0.00000238,0.00001679,0.00000034,-0 .00000253,-0.00000044,-0.00000195,0.00000094,0.00000023,0.00000012,0.0 0000079,0.00000065,0.00000062,-0.00000057,-0.00000003,0.00000058,-0.00 000450,0.00002492,-0.00002468,0.00000022,-0.00000017,0.00000012,0.0002 2815,-0.00006671,0.00028042,0.26419515,-0.00008640,0.00021855,-0.00018 515,0.00000396,-0.00000214,-0.00000373,0.00000783,0.00000061,0.0000019 1,0.00001630,-0.00003109,0.00002184,0.00000478,-0.00000717,-0.00000243 ,-0.00000796,-0.00002018,0.00024503,0.00000046,-0.00000346,-0.00000575 ,0.00000179,-0.00000802,0.00000469,-0.00001248,-0.00026061,0.00005054, -0.00001896,0.00003344,-0.00001649,-0.00002365,0.00003885,0.00000969,- 0.00000029,0.00001075,0.00000154,0.00000076,-0.00000811,-0.00000026,0. 00003042,-0.00001105,0.00000820,-0.00023623,-0.00025010,-0.00005586,-0 .00000746,0.00000176,0.00000482,0.00000266,-0.00000033,-0.00000137,0.0 0060669,-0.00297181,-0.00077512,0.00000316,-0.00000230,0.00000027,-0.0 0000008,-0.00000058,-0.00000109,-0.00000518,0.00000539,0.00000470,0.00 009078,0.00014911,-0.00018924,-0.00000533,0.00000095,-0.00000009,0.007 87420,0.00386025,0.00495692,0.00000471,-0.00000466,-0.00000126,-0.0014 3048,0.00514283,0.00336348,0.00166368,-0.04034703,0.00791421,0.0000582 0,-0.00117854,-0.00010147,-0.00757527,0.00365721,-0.00484138,-0.002465 79,0.00635731,0.00254261,-0.00042222,0.00063678,-0.00011617,0.00001365 ,-0.00000073,0.00000377,0.00000276,0.00000574,-0.00000625,-0.00000381, 0.00000210,0.00000169,-0.00000115,0.00000672,-0.00001457,0.00000798,0. 00000891,0.00000860,-0.00000342,-0.00000051,-0.00000289,0.00000485,0.0 0000787,-0.00000193,-0.00000039,0.00000045,-0.00000048,0.00000033,0.00 000093,0.00000031,0.00000093,0.00000055,0.00000056,0.00000024,0.000000 72,0.00000042,0.00003265,-0.00010066,-0.00005676,0.00000086,-0.0000013 4,-0.00000020,0.00041190,0.00009254,0.00025592,0.00024390,0.02965450,- 0.00005615,-0.00008823,0.00078628,-0.00001163,0.00000196,0.00000762,-0 .00002177,-0.00000381,-0.00000461,-0.00008197,0.00005687,-0.00003430,- 0.00001490,0.00002187,0.00000151,-0.00097021,-0.00054027,0.00078128,-0 .00000585,0.00000460,0.00001517,-0.00000866,0.00001824,-0.00000754,0.0 0008536,0.00002159,-0.00026242,0.00004412,-0.00006755,0.00001231,0.000 02515,0.00000501,0.00001168,0.00001872,-0.00001825,-0.00000437,0.00000 479,0.00002723,-0.00000422,-0.00004764,0.00003939,0.00000388,0.0009942 1,0.00016027,-0.00012632,0.00001031,0.00000382,-0.00001325,-0.00000832 ,-0.00000335,0.00001022,-0.00126930,-0.00113278,-0.00040733,-0.0000046 5,-0.00000317,-0.00000052,-0.00000739,-0.00000391,-0.00000075,0.000016 32,-0.00001429,-0.00001136,-0.00005170,-0.00001353,0.00013021,0.000016 47,0.00000364,0.00000130,-0.02520531,0.00026418,-0.01235343,-0.0000057 9,0.00000398,0.00000446,0.00141924,0.00342162,-0.00433169,-0.13438343, 0.00824867,-0.14874337,0.00077222,-0.00001153,-0.00064511,0.01274359,0 .00019349,0.01074175,0.00263031,0.00252977,0.00054334,0.00059582,0.000 12621,0.00062354,-0.00003170,-0.00000947,-0.00000960,-0.00000717,-0.00 002223,-0.00000675,0.00000101,-0.00000129,-0.00000177,0.00000051,-0.00 000386,0.00002386,-0.00001372,-0.00001960,-0.00001906,0.00000482,-0.00 000033,0.00000639,-0.00000685,-0.00002630,0.00000032,0.00000268,0.0000 0110,0.00000324,-0.00000172,-0.00000041,-0.00000027,-0.00000269,-0.000 00027,-0.00000122,0.00000060,-0.00000047,-0.00000026,-0.00001643,-0.00 005560,0.00007553,-0.00000045,0.00000118,0.00000009,-0.00128046,-0.000 00922,-0.00065614,0.14436573,-0.01135301,0.15346456,-0.00014973,-0.000 03961,0.00003916,-0.00000521,0.00000131,0.00000324,-0.00000874,-0.0000 0151,-0.00000186,-0.00001163,0.00002170,-0.00001504,-0.00000645,0.0000 0825,-0.00000046,-0.00051408,-0.00009858,0.00023587,-0.00000286,0.0000 0178,0.00000586,-0.00000326,0.00000766,-0.00000332,0.00030290,0.000014 75,-0.00020723,0.00000588,-0.00003047,0.00000872,0.00000701,-0.0000156 9,0.00003518,0.00000638,-0.00000825,-0.00000169,0.00000253,0.00001324, -0.00000266,-0.00002202,0.00001413,0.00000316,-0.00009290,-0.00000148, -0.00007720,0.00000554,0.00000051,-0.00000447,-0.00000354,-0.00000092, 0.00000370,-0.00013157,0.00027681,-0.00111996,-0.00000175,-0.00000092, -0.00000022,-0.00000295,-0.00000182,-0.00000041,0.00000680,-0.00000591 ,-0.00000453,0.00003422,-0.00000575,-0.00000533,0.00000643,0.00000155, 0.00000039,-0.00244433,-0.00269022,0.00283213,-0.00000255,0.00000227,0 .00000148,-0.01729076,0.00109124,-0.01663820,0.00000411,-0.00002222,0. 00075489,-0.25032007,0.00148114,-0.13409456,0.00125757,-0.00111219,0.0 0082887,0.00548025,-0.00085005,0.00442330,0.00047806,0.00054796,0.0006 0206,-0.00001583,-0.00000157,-0.00000839,-0.00000146,-0.00000892,-0.00 000104,0.00000224,-0.00000159,-0.00000139,0.00000116,-0.00000198,0.000 00116,-0.00000391,-0.00000740,-0.00001071,0.00000147,-0.00000028,0.000 00213,-0.00000063,-0.00000834,-0.00000051,0.00000099,0.00000054,0.0000 0089,-0.00000066,-0.00000023,-0.00000011,-0.00000094,-0.00000022,-0.00 000050,0.00000015,-0.00000025,-0.00000028,0.00000088,0.00000879,-0.000 01302,-0.00000025,0.00000050,0.,0.00094299,0.00092082,0.00026795,-0.00 004998,0.00016559,-0.00005909,0.26227768,-0.00002187,0.00000813,0.0000 3575,-0.00000060,-0.00000029,0.00000033,-0.00000175,-0.00000031,-0.000 00033,-0.00000240,0.00000252,-0.00000168,-0.00000062,0.00000129,0.0000 0020,-0.00011936,-0.00031914,0.00001693,-0.00000081,0.00000002,0.00000 058,-0.00000051,0.00000099,-0.00000038,-0.00017749,0.00049192,0.000143 67,-0.00000603,-0.00000771,0.00000206,-0.00000847,0.00002390,0.0000101 6,0.00000098,-0.00000051,-0.00000091,-0.00000046,0.00000372,-0.0000016 2,0.00000114,0.00000543,0.00000283,0.00000379,0.00000131,-0.00006511,0 .00000093,-0.00000008,-0.00000085,-0.00000067,-0.00000024,0.00000105,- 0.00010139,0.00018409,-0.00039129,-0.00000055,0.00000007,-0.00000015,- 0.00000066,-0.00000025,-0.00000016,0.00000054,-0.00000095,-0.00000060, 0.00000920,0.00002212,0.00000796,0.00000146,-0.00000001,-0.00000013,-0 .00269878,0.00658599,0.00280921,-0.00000020,0.00000037,0.00000015,-0.0 0741896,0.00441964,-0.00492460,-0.00002388,-0.00110492,-0.00009445,0.0 0119487,-0.03992685,0.00906680,-0.00134784,0.00492892,0.00321431,0.007 70005,0.00280787,0.00513584,0.00108013,-0.00328682,-0.00112216,-0.0000 0340,0.00000201,0.00000080,0.,-0.00000116,-0.00000072,0.00000085,0.000 00030,-0.00000038,-0.00000010,-0.00000082,0.00000016,-0.00000128,-0.00 000143,-0.00000095,0.00000083,0.00000003,0.00000026,0.00000002,-0.0000 0096,0.00000016,0.00000011,0.00000035,0.00000018,-0.00000015,0.0000001 2,0.00000002,-0.00000024,-0.00000011,-0.00000011,0.00000006,0.00000002 ,-0.00000003,0.00000899,-0.00002372,-0.00000131,0.00000002,0.00000004, 0.00000003,0.00101237,-0.00395586,-0.00146783,0.00016220,-0.00076704,- 0.00027023,0.00043722,0.02942602,-0.00001464,0.00000922,-0.00004288,0. 00000039,-0.00000032,-0.00000031,0.,-0.00000002,-0.00000002,0.00000067 ,-0.00000185,0.00000116,0.00000011,-0.00000018,-0.00000031,0.00029271, -0.00001352,-0.00008016,-0.00000023,-0.00000017,-0.00000026,0.00000001 ,-0.00000013,0.00000011,0.00043580,0.00026664,-0.00005835,-0.00000378, 0.00000121,-0.00000116,0.00000986,0.00001476,-0.00001510,0.,0.00000015 ,0.00000007,-0.00000025,0.00000048,-0.00000010,0.00000004,-0.00000010, -0.00000048,0.00000950,-0.00001745,0.00008687,-0.00000023,0.00000002,0 .00000018,0.00000010,-0.00000011,-0.00000008,0.00022277,-0.00010211,0. 00060183,-0.00000011,-0.00000016,-0.00000016,0.00000022,0.00000010,0.0 0000008,-0.00000011,-0.00000005,0.00000019,-0.00001815,0.00002011,-0.0 0002454,0.00000007,0.00000002,0.00000016,0.00256220,0.00276214,0.00008 603,0.00000020,-0.00000006,-0.00000002,0.01214813,0.00019692,0.0109063 6,0.00064424,-0.00013749,-0.00025323,-0.13319736,0.00914101,-0.1486649 6,0.00181894,0.00338335,-0.00417238,-0.02448400,0.00006151,-0.01206874 ,-0.00113171,-0.00144974,0.00043618,0.00000662,0.00000131,0.00000395,0 .00000005,0.00000003,-0.00000019,0.00000072,0.00000012,0.00000004,-0.0 0000018,0.00000016,-0.00000053,0.00000005,0.00000019,0.00000031,-0.000 00002,0.00000018,0.00000037,0.00000038,0.00000045,0.00000016,0.,0.0000 0002,-0.00000006,0.00000003,0.00000005,0.00000003,0.,0.,-0.00000001,0. 00000003,0.00000002,0.00000002,0.00000271,-0.00000521,-0.00001156,0.00 000004,-0.00000005,-0.00000002,-0.00005860,-0.00149603,0.00042439,-0.0 0002744,-0.00026521,0.00000543,0.14202855,-0.01244503,0.15335798,-0.00 010135,-0.00003287,0.00009827,-0.00000342,0.00000102,0.00000120,-0.000 00469,-0.00000075,-0.00000112,-0.00000538,0.00001626,-0.00001322,-0.00 000433,0.00000474,0.,-0.00005941,-0.00001386,-0.00004241,-0.00000088,0 .00000086,0.00000315,-0.00000145,0.00000488,-0.00000302,-0.00007916,-0 .00015618,0.00012589,0.00000009,-0.00002251,0.00000860,0.00001410,-0.0 0000130,0.00000829,0.00000384,-0.00000555,-0.00000110,0.00000229,0.000 00918,-0.00000259,-0.00001658,0.00000871,0.00000212,-0.00000810,0.0000 0190,-0.00002495,0.00000324,0.00000068,-0.00000148,-0.00000280,-0.0000 0094,0.00000302,0.00065000,-0.00019907,0.00119112,-0.00000056,-0.00000 092,-0.00000064,-0.00000177,-0.00000114,-0.00000077,0.00000416,-0.0000 0354,-0.00000307,-0.00037627,-0.00006880,0.00007088,0.00000305,0.00000 082,0.00000038,-0.00432046,-0.00254714,0.00119395,-0.00000257,0.000002 07,0.00000146,-0.00081707,0.00005327,0.00001975,0.00271827,-0.00838037 ,0.02722449,-0.00422895,-0.00118831,-0.00244206,-0.05882047,-0.0077348 0,0.01312662,0.00414334,0.00772688,-0.02551153,0.00098956,0.00111174,- 0.00060224,-0.00000519,-0.00000058,-0.00000238,-0.00000113,-0.00000513 ,0.00000056,0.00000180,-0.00000144,-0.00000100,-0.00000020,-0.00000206 ,0.00000047,-0.00000249,-0.00000520,-0.00000739,0.00000137,0.00000034, 0.00000147,-0.00000227,-0.00000516,0.00000037,0.00000019,0.00000043,0. 00000041,-0.00000042,-0.00000013,-0.00000007,-0.00000079,-0.00000012,- 0.00000028,0.00000016,-0.00000022,-0.00000011,0.00001258,-0.00000234,0 .00000335,-0.00000028,0.00000049,0.00000007,0.00011548,0.00016937,0.00 009051,0.00098712,0.00105051,-0.00017701,0.00026278,0.00032272,-0.0012 4830,0.05895505,-0.00008058,0.00000651,0.00003383,-0.00000161,-0.00000 006,0.00000050,-0.00000312,-0.00000053,-0.00000070,-0.00000474,0.00000 776,-0.00000665,-0.00000246,0.00000266,-0.00000050,-0.00007433,0.00004 551,0.00001458,-0.00000098,0.00000032,0.00000166,-0.00000134,0.0000024 9,-0.00000084,0.00002104,0.00055617,0.00011434,0.00000060,-0.00001112, 0.00000348,0.00000679,0.00000320,0.00000321,0.00000296,-0.00000289,-0. 00000113,0.00000015,0.00000374,-0.00000087,-0.00000927,0.00000502,0.00 000102,0.00000059,-0.00000260,0.00001915,0.00000213,-0.00000030,-0.000 00150,-0.00000136,0.00000026,0.00000186,0.00023922,-0.00014177,0.00033 434,-0.00000126,-0.00000091,-0.00000035,-0.00000074,-0.00000123,-0.000 00061,0.00000224,-0.00000213,-0.00000135,-0.00005124,-0.00016622,-0.00 003865,0.00000239,0.00000148,0.00000051,-0.00255589,0.00672381,0.00198 700,-0.00000048,0.00000086,0.00000011,-0.00000174,-0.00097457,-0.00046 900,0.00010486,0.00204747,0.00813877,-0.00092037,0.00575544,0.00122781 ,-0.00732910,-0.06394029,0.08454602,-0.00084581,0.00310326,-0.00048197 ,0.00060680,-0.00345746,-0.00125755,-0.00000255,0.00000079,-0.00000051 ,-0.00000165,-0.00000294,0.00000089,0.00000160,-0.00000032,-0.00000063 ,0.00000013,-0.00000066,0.00000075,-0.00000141,-0.00000306,-0.00000356 ,0.00000050,-0.00000046,0.00000138,0.00000007,-0.00000156,-0.00000012, 0.00000009,0.00000042,0.00000041,-0.00000026,0.00000005,0.00000002,-0. 00000039,-0.00000010,-0.00000020,0.00000020,0.00000010,0.00000004,0.00 000190,0.00000881,-0.00000206,0.00000010,0.00000024,0.00000002,0.00017 304,-0.00086885,-0.00022674,0.00093317,-0.00391736,-0.00148174,-0.0001 0140,0.00048198,0.00007476,0.00989353,0.05473904,0.00012457,0.00003611 ,-0.00002986,0.00000357,-0.00000089,-0.00000187,0.00000606,0.00000105, 0.00000133,0.00000701,-0.00001596,0.00001166,0.00000515,-0.00000575,0. 00000050,0.00008589,0.00005090,-0.00002755,0.00000128,-0.00000136,-0.0 0000449,0.00000216,-0.00000582,0.00000320,-0.00050995,-0.00000151,0.00 027409,-0.00000177,0.00002228,-0.00000683,-0.00001571,0.00000076,-0.00 000641,-0.00000450,0.00000631,0.00000081,-0.00000250,-0.00000924,0.000 00272,0.00001762,-0.00000977,-0.00000258,0.00001846,0.00001021,-0.0000 3135,-0.00000343,-0.00000140,0.00000220,0.00000275,0.00000115,-0.00000 309,-0.00038645,0.00001350,-0.00044246,0.00000085,0.00000103,0.0000004 3,0.00000215,0.00000110,0.00000049,-0.00000514,0.00000441,0.00000355,0 .00011692,-0.00002759,0.00001764,-0.00000434,-0.00000110,-0.00000040,0 .00132392,0.00200064,0.00183266,0.00000243,-0.00000199,-0.00000162,0.0 0016242,-0.00044155,0.00046081,-0.00136836,0.00298551,-0.00648030,-0.0 0343607,0.00103841,0.00070511,0.01193565,0.08430506,-0.31553944,0.0033 8515,0.00479245,-0.01100783,0.00109762,-0.00095040,-0.00014400,0.00000 461,0.00000060,0.00000227,0.00000134,0.00000625,-0.00000019,-0.0000024 2,0.00000138,0.00000108,-0.00000011,0.00000183,-0.00000011,0.00000289, 0.00000545,0.00000805,-0.00000145,-0.00000022,-0.00000171,0.00000178,0 .00000597,0.00000069,-0.00000047,-0.00000044,-0.00000056,0.00000044,0. 00000018,0.00000008,0.00000079,0.00000015,0.00000038,-0.00000013,0.000 00020,0.00000018,-0.00000485,0.00000180,0.00000678,0.00000030,-0.00000 045,0.00000004,0.00006815,-0.00022806,-0.00015237,0.00026186,-0.001403 56,0.00039169,0.00019351,0.00034160,-0.00051628,-0.01308965,-0.0925292 2,0.33067284\\0.00007171,-0.00000279,0.00009294,0.00002098,-0.00000397 ,0.00003485,0.00005071,0.00001048,0.00000483,-0.00007247,-0.00002634,0 .00003414,-0.00000438,0.00004935,-0.00007878,-0.00002151,-0.00000348,- 0.00003761,-0.00006976,0.00001444,0.00006031,-0.00007365,0.00005516,0. 00003921,0.00009154,0.00002763,-0.00003788,0.00001808,-0.00000896,-0.0 0009759,0.00000351,0.00001670,0.00005207,-0.00000062,-0.00005192,0.000 01635,0.00004649,-0.00000821,0.00016678,-0.00001424,0.00004281,0.00005 356,-0.00003337,0.00001746,-0.00012998,0.00004753,0.00003649,-0.000122 64,-0.00001150,0.00000279,-0.00002361,0.00009826,0.00001856,0.00004369 ,-0.00002282,0.00001177,-0.00005019,0.00008198,0.00003053,-0.00002776, 0.00004283,-0.00001826,0.00002707,-0.00006091,-0.00000632,-0.00005145, -0.00012496,-0.00005319,0.00007084,-0.00007315,-0.00000850,-0.00000332 ,0.00009296,-0.00004581,-0.00009084,-0.00003769,-0.00001800,0.00001828 ,0.00000795,-0.00002978,0.00010129,0.00007299,0.00002948,-0.00003619,- 0.00000459,0.00002190,-0.00006965,0.00002419,-0.00000891,0.00004249,-0 .00010345,-0.00003458,0.00003945,-0.00001296,0.00000158,-0.00001319,-0 .00000556,0.00001797,0.00002811,-0.00000667,-0.00001645,-0.00000119,0. 00000448,-0.00001186,-0.00001808,-0.00000683,-0.00000411,-0.00000154,0 .00001425,-0.00001033,-0.00000225,0.00001294,-0.00000787,0.00000295,-0 .00002602,-0.00000984,-0.00002748,0.00000654,0.00000064,0.00000588,0.0 0001139,0.00000078,-0.00000220,0.00000948,-0.00002152,-0.00001148,-0.0 0002457,0.00000465,0.00001819,-0.00000115,0.00000114,-0.00000212,0.000 00677,0.00000258,-0.00001786,-0.00000937,0.00000691,-0.00001715,-0.000 01864,-0.00000093,-0.00000561,0.00000330,-0.00000989,0.00002436\\\@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 1 days 2 hours 8 minutes 51.6 seconds. Elapsed time: 0 days 6 hours 32 minutes 32.9 seconds. File lengths (MBytes): RWF= 2760 Int= 0 D2E= 0 Chk= 68 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 21 09:57:36 2023.